# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1823596'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H60 Co2 N28 Na2 O10, 4(C H4 O)'
_chemical_formula_sum            'C90 H76 Co2 N28 Na2 O14'
_chemical_formula_weight         1937.62

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.7170(8)
_cell_length_b                   16.7634(11)
_cell_length_c                   20.2352(14)
_cell_angle_alpha                90
_cell_angle_beta                 119.615(4)
_cell_angle_gamma                90
_cell_volume                     4340.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7638
_cell_measurement_theta_min      2.866
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   0.901
_exptl_transmission_factor_max   0.922
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_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  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42797
_diffrn_reflns_av_unetI/netI     0.1620
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.866
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7638
_reflns_number_gt                4259
_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, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)] 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         7638
_refine_ls_number_parameters     708
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9844(4) 0.0971(3) 0.5245(3) 0.0237(12) Uani 1 1 d . . . . .
C2 C 0.8940(3) 0.1160(3) 0.4473(3) 0.0217(12) Uani 1 1 d . . . . .
C3 C 0.8862(4) 0.1036(3) 0.3769(3) 0.0290(14) Uani 1 1 d . . . . .
C4 C 0.7942(4) 0.1227(3) 0.3128(3) 0.0347(15) Uani 1 1 d . . . . .
C5 C 0.7134(4) 0.1582(3) 0.3182(3) 0.0318(14) Uani 1 1 d . . . . .
C6 C 0.7257(4) 0.1709(3) 0.3902(3) 0.0240(12) Uani 1 1 d . . . . .
C7 C 0.6491(4) 0.2073(3) 0.4098(3) 0.0238(12) Uani 1 1 d . . . . .
C8 C 0.6288(4) 0.2417(3) 0.5150(3) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.5409(4) 0.2704(3) 0.5698(3) 0.0230(12) Uani 1 1 d . . . . .
C10 C 0.4786(4) 0.2699(4) 0.6033(3) 0.0307(14) Uani 1 1 d . . . . .
C11 C 0.4644(4) 0.3418(4) 0.6307(3) 0.0398(16) Uani 1 1 d . . . . .
C12 C 0.5109(4) 0.4113(4) 0.6261(4) 0.0418(17) Uani 1 1 d . . . . .
C13 C 0.5743(4) 0.4133(4) 0.5939(3) 0.0387(16) Uani 1 1 d . . . . .
C14 C 0.5876(4) 0.3412(3) 0.5659(3) 0.0266(13) Uani 1 1 d . . . . .
C15 C 1.0361(4) 0.1030(3) 0.6553(3) 0.0205(12) Uani 1 1 d . . . . .
C16 C 1.1140(4) 0.0633(3) 0.7751(3) 0.0236(12) Uani 1 1 d . . . . .
C17 C 1.1475(4) 0.0258(3) 0.8441(3) 0.0311(14) Uani 1 1 d . . . . .
C18 C 1.2326(4) 0.0590(4) 0.9062(3) 0.0358(15) Uani 1 1 d . . . . .
C19 C 1.2850(4) 0.1250(4) 0.8984(3) 0.0388(16) Uani 1 1 d . . . . .
C20 C 1.2529(4) 0.1607(3) 0.8294(3) 0.0307(14) Uani 1 1 d . . . . .
C22 C 1.1647(4) 0.1296(3) 0.7659(3) 0.0245(13) Uani 1 1 d . . . . .
C23 C 0.9172(4) 0.2835(3) 0.6461(3) 0.0231(12) Uani 1 1 d . . . . .
C24 C 0.8858(3) 0.2247(3) 0.6854(3) 0.0200(12) Uani 1 1 d . . . . .
C25 C 0.8974(4) 0.2304(3) 0.7574(3) 0.0299(14) Uani 1 1 d . . . . .
C26 C 0.8526(4) 0.1734(3) 0.7809(3) 0.0333(15) Uani 1 1 d . . . . .
C27 C 0.7984(4) 0.1095(4) 0.7340(3) 0.0307(14) Uani 1 1 d . . . . .
C28 C 0.7904(3) 0.1060(3) 0.6630(3) 0.0204(12) Uani 1 1 d . . . . .
C29 C 0.7325(3) 0.0442(3) 0.6026(3) 0.0219(12) Uani 1 1 d . . . . .
C30 C 0.6905(4) 0.0114(3) 0.4780(3) 0.0211(12) Uani 1 1 d . . . . .
C31 C 0.5631(4) -0.0373(3) 0.3759(3) 0.0252(13) Uani 1 1 d . . . . .
C32 C 0.4670(4) -0.0616(3) 0.3166(3) 0.0315(14) Uani 1 1 d . . . . .
C33 C 0.4652(4) -0.1000(3) 0.2550(3) 0.0367(15) Uani 1 1 d . . . . .
C34 C 0.5556(4) -0.1126(3) 0.2516(3) 0.0346(15) Uani 1 1 d . . . . .
C35 C 0.6515(4) -0.0888(3) 0.3097(3) 0.0353(15) Uani 1 1 d . . . . .
H35 H 0.712443 -0.097413 0.307578 0.042 Uiso 1 1 calc R U . . .
C36 C 0.6535(4) -0.0515(3) 0.3716(3) 0.0228(12) Uani 1 1 d . . . . .
C37 C 0.8777(3) 0.3225(3) 0.5242(3) 0.0220(12) Uani 1 1 d . . . . .
C38 C 0.8280(4) 0.4240(3) 0.4509(3) 0.0257(13) Uani 1 1 d . . . . .
C39 C 0.7796(4) 0.4923(3) 0.4091(3) 0.0340(14) Uani 1 1 d . . . . .
H39 H 0.715220 0.508748 0.402425 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8289(5) 0.5347(3) 0.3781(3) 0.0419(16) Uani 1 1 d . . . . .
H40 H 0.798007 0.580839 0.350632 0.050 Uiso 1 1 calc R U . . .
C41 C 0.9244(4) 0.5098(3) 0.3868(3) 0.0436(16) Uani 1 1 d . . . . .
H41 H 0.955580 0.539946 0.364833 0.052 Uiso 1 1 calc R U . . .
C42 C 0.9750(4) 0.4415(3) 0.4275(3) 0.0385(15) Uani 1 1 d . . . . .
H42 H 1.038438 0.424666 0.432654 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9250(4) 0.4001(3) 0.4597(3) 0.0282(13) Uani 1 1 d . . . . .
C51 C 0.1512(4) 0.1481(3) 0.3733(3) 0.0588(19) Uani 1 1 d . . . . .
H51A H 0.128402 0.202391 0.360707 0.088 Uiso 1 1 calc R U . . .
H51B H 0.215273 0.140824 0.372346 0.088 Uiso 1 1 calc R U . . .
H51C H 0.162433 0.136070 0.423141 0.088 Uiso 1 1 calc R U . . .
C202 C 0.3396(4) 0.1433(3) 0.2840(3) 0.0512(17) Uani 1 1 d . . . . .
H20A H 0.313315 0.187811 0.249717 0.077 Uiso 1 1 calc R U . . .
H20B H 0.282062 0.111903 0.279192 0.077 Uiso 1 1 calc R U . . .
H20C H 0.383129 0.111049 0.271723 0.077 Uiso 1 1 calc R U . . .
C211 C 0.2080(4) 0.2531(3) 0.0698(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.184664 0.301534 0.040883 0.095 Uiso 1 1 calc R U . . .
H21B H 0.206901 0.210563 0.037708 0.095 Uiso 1 1 calc R U . . .
H21C H 0.277882 0.260161 0.111172 0.095 Uiso 1 1 calc R U . . .
Co1 Co 0.82097(5) 0.15588(4) 0.54556(4) 0.01905(18) Uani 1 1 d . . . . .
N1 N 0.9589(3) 0.1076(2) 0.5796(2) 0.0198(10) Uani 1 1 d . . . . .
N2 N 0.8137(3) 0.1490(2) 0.4515(2) 0.0178(9) Uani 1 1 d . . . . .
N3 N 0.6834(3) 0.2020(2) 0.4844(2) 0.0219(10) Uani 1 1 d . . . . .
N4 N 0.6443(3) 0.3206(2) 0.5301(2) 0.0293(11) Uani 1 1 d . . . . .
H4 H 0.681790 0.351879 0.519682 0.035 Uiso 1 1 calc R U . . .
N5 N 0.5678(3) 0.2072(2) 0.5374(2) 0.0241(10) Uani 1 1 d . . . . .
N6 N 1.0311(3) 0.0482(3) 0.7030(2) 0.0244(11) Uani 1 1 d . . . . .
N7 N 1.1140(3) 0.1537(2) 0.6901(2) 0.0231(10) Uani 1 1 d . . . . .
N8 N 0.8828(3) 0.2611(2) 0.5736(2) 0.0196(10) Uani 1 1 d . . . . .
N9 N 0.8332(3) 0.1626(2) 0.6417(2) 0.0173(9) Uani 1 1 d . . . . .
N10 N 0.7528(3) 0.0538(2) 0.5447(2) 0.0193(9) Uani 1 1 d . . . . .
N11 N 0.7340(3) -0.0203(2) 0.4381(2) 0.0219(11) Uani 1 1 d . . . . .
N12 N 0.5876(3) 0.0030(2) 0.4436(2) 0.0244(10) Uani 1 1 d . . . . .
N13 N 0.7990(3) 0.3736(2) 0.4912(2) 0.0250(10) Uani 1 1 d . . . . .
N14 N 0.9535(3) 0.3325(2) 0.5056(2) 0.0244(10) Uani 1 1 d . . . . .
Na2 Na 0.46550(14) 0.08869(11) 0.46549(11) 0.0302(5) Uani 1 1 d . . . . .
O1 O 1.0702(2) 0.07519(19) 0.53273(18) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.5663(2) 0.2376(2) 0.35998(18) 0.0320(9) Uani 1 1 d . . . . .
O3 O 0.9614(2) 0.34663(19) 0.67658(17) 0.0308(9) Uani 1 1 d . . . . .
O4 O 0.6759(2) -0.00584(19) 0.60911(18) 0.0293(9) Uani 1 1 d . . . . .
O5 O 0.0735(3) 0.0962(2) 0.3194(2) 0.0439(11) Uani 1 1 d D . . . .
O10 O 0.3995(3) 0.1718(2) 0.3604(2) 0.0356(10) Uani 1 1 d . . . . .
O12 O 0.1411(3) 0.2341(2) 0.0989(2) 0.0438(11) Uani 1 1 d D . . . .
H3 H 0.941(3) 0.080(3) 0.380(2) 0.033(16) Uiso 1 1 d . . . . .
H4A H 0.791(3) 0.111(3) 0.264(2) 0.042(16) Uiso 1 1 d . . . . .
H5 H 0.037(4) 0.119(4) 0.2721(19) 0.12(3) Uiso 1 1 d D . . . .
H5A H 0.653(3) 0.172(3) 0.280(2) 0.030(16) Uiso 1 1 d . . . . .
H8 H 1.027(5) 0.312(4) 0.527(3) 0.11(3) Uiso 1 1 d . . . . .
H10 H 0.993(3) 0.008(3) 0.688(3) 0.029(16) Uiso 1 1 d . . . . .
H10A H 0.457(5) 0.200(4) 0.367(3) 0.10(3) Uiso 1 1 d . . . . .
H10D H 0.445(3) 0.224(3) 0.604(2) 0.026(14) Uiso 1 1 d . . . . .
H11 H 0.427(3) 0.336(3) 0.654(2) 0.028(14) Uiso 1 1 d . . . . .
H12D H 0.133(5) 0.270(3) 0.129(3) 0.11(3) Uiso 1 1 d D . . . .
H12E H 0.507(3) 0.455(3) 0.649(3) 0.038(16) Uiso 1 1 d . . . . .
H13 H 0.610(4) 0.462(3) 0.594(3) 0.08(2) Uiso 1 1 d . . . . .
H13A H 0.797(4) -0.028(3) 0.449(3) 0.049(19) Uiso 1 1 d . . . . .
H17 H 1.113(3) -0.020(3) 0.846(3) 0.046(18) Uiso 1 1 d . . . . .
H18 H 1.263(3) 0.031(3) 0.955(2) 0.031(15) Uiso 1 1 d . . . . .
H19 H 1.348(3) 0.146(3) 0.944(2) 0.042(16) Uiso 1 1 d . . . . .
H20 H 1.284(3) 0.205(3) 0.820(2) 0.034(15) Uiso 1 1 d . . . . .
H25 H 0.943(3) 0.275(2) 0.788(2) 0.015(12) Uiso 1 1 d . . . . .
H26 H 0.863(3) 0.175(3) 0.829(2) 0.032(15) Uiso 1 1 d . . . . .
H27 H 0.771(4) 0.069(3) 0.749(3) 0.050(18) Uiso 1 1 d . . . . .
H32 H 0.406(3) -0.056(3) 0.319(2) 0.032(15) Uiso 1 1 d . . . . .
H33 H 0.400(3) -0.122(3) 0.214(3) 0.044(16) Uiso 1 1 d . . . . .
H34 H 0.551(3) -0.139(3) 0.205(2) 0.044(16) 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
C1 O1 1.244(5) . ?
C1 N1 1.354(5) . ?
C1 C2 1.502(6) . ?
C2 N2 1.346(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.373(7) . ?
C3 H3 0.88(4) . ?
C4 C5 1.381(7) . ?
C4 H4A 0.98(4) . ?
C5 C6 1.394(6) . ?
C5 H5A 0.87(4) . ?
C6 N2 1.328(5) . ?
C6 C7 1.496(6) . ?
C7 O2 1.243(5) . ?
C7 N3 1.338(5) . ?
C8 N5 1.322(6) . ?
C8 N4 1.351(5) . ?
C8 N3 1.402(5) . ?
C9 C10 1.385(6) . ?
C9 C14 1.393(6) . ?
C9 N5 1.401(5) . ?
C10 C11 1.384(7) . ?
C10 H10D 0.92(4) . ?
C11 C12 1.378(8) . ?
C11 H11 0.90(4) . ?
C12 C13 1.378(7) . ?
C12 H12E 0.89(4) . ?
C13 C14 1.389(7) . ?
C13 H13 0.97(5) . ?
C14 N4 1.392(5) . ?
C15 N7 1.317(5) . ?
C15 N6 1.360(6) . ?
C15 N1 1.387(5) . ?
C16 C17 1.381(6) . ?
C16 N6 1.387(6) . ?
C16 C22 1.401(6) . ?
C17 C18 1.379(7) . ?
C17 H17 0.93(5) . ?
C18 C19 1.401(7) . ?
C18 H18 0.98(4) . ?
C19 C20 1.370(7) . ?
C19 H19 0.99(4) . ?
C20 C22 1.399(6) . ?
C20 H20 0.94(4) . ?
C22 N7 1.394(5) . ?
C23 O3 1.236(5) . ?
C23 N8 1.348(5) . ?
C23 C24 1.475(6) . ?
C24 N9 1.338(5) . ?
C24 C25 1.385(6) . ?
C25 C26 1.372(7) . ?
C25 H25 0.99(4) . ?
C26 C27 1.390(7) . ?
C26 H26 0.91(4) . ?
C27 C28 1.383(6) . ?
C27 H27 0.92(5) . ?
C28 N9 1.324(5) . ?
C28 C29 1.504(6) . ?
C29 O4 1.234(5) . ?
C29 N10 1.355(5) . ?
C30 N12 1.324(5) . ?
C30 N11 1.362(6) . ?
C30 N10 1.394(5) . ?
C31 C32 1.389(6) . ?
C31 C36 1.395(6) . ?
C31 N12 1.405(6) . ?
C32 C33 1.391(7) . ?
C32 H32 0.92(4) . ?
C33 C34 1.381(7) . ?
C33 H33 0.98(4) . ?
C34 C35 1.376(6) . ?
C34 H34 1.01(4) . ?
C35 C36 1.388(6) . ?
C35 H35 0.9300 . ?
C36 N11 1.383(6) . ?
C37 N13 1.326(5) . ?
C37 N14 1.351(5) . ?
C37 N8 1.411(5) . ?
C38 N13 1.379(5) . ?
C38 C39 1.391(6) . ?
C38 C43 1.408(6) . ?
C39 C40 1.371(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(6) . ?
C42 H42 0.9300 . ?
C43 N14 1.392(6) . ?
C51 O5 1.421(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C202 O10 1.432(6) . ?
C202 H20A 0.9600 . ?
C202 H20B 0.9600 . ?
C202 H20C 0.9600 . ?
C211 O12 1.409(6) . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
Co1 N2 1.856(4) . ?
Co1 N9 1.866(4) . ?
Co1 N8 1.937(4) . ?
Co1 N3 1.936(4) . ?
Co1 N1 1.966(4) . ?
Co1 N10 1.979(4) . ?
N4 H4 0.8600 . ?
N5 Na2 2.483(4) . ?
N6 H10 0.84(4) . ?
N11 H13A 0.84(4) . ?
N12 Na2 2.506(4) . ?
N12 Na2 2.790(4) 3_656 ?
N14 H8 1.01(6) . ?
Na2 O10 2.316(4) . ?
Na2 O4 2.331(3) 3_656 ?
Na2 Na2 3.228(4) 3_656 ?
O5 H5 0.91(2) . ?
O10 H10A 0.92(6) . ?
O12 H12D 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 127.2(5) . . ?
O1 C1 C2 121.4(4) . . ?
N1 C1 C2 111.4(4) . . ?
N2 C2 C3 119.8(5) . . ?
N2 C2 C1 112.1(4) . . ?
C3 C2 C1 128.1(4) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 128(3) . . ?
C2 C3 H3 113(3) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4A 116(3) . . ?
C5 C4 H4A 124(3) . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5A 126(3) . . ?
C6 C5 H5A 116(3) . . ?
N2 C6 C5 119.8(5) . . ?
N2 C6 C7 112.4(4) . . ?
C5 C6 C7 127.8(5) . . ?
O2 C7 N3 127.9(5) . . ?
O2 C7 C6 121.1(5) . . ?
N3 C7 C6 111.0(4) . . ?
N5 C8 N4 114.7(4) . . ?
N5 C8 N3 125.3(4) . . ?
N4 C8 N3 119.7(4) . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 N5 129.3(5) . . ?
C14 C9 N5 110.9(4) . . ?
C9 C10 C11 117.3(5) . . ?
C9 C10 H10D 120(3) . . ?
C11 C10 H10D 123(3) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 126(3) . . ?
C10 C11 H11 112(3) . . ?
C11 C12 C13 121.8(6) . . ?
C11 C12 H12E 120(3) . . ?
C13 C12 H12E 118(3) . . ?
C12 C13 C14 115.9(6) . . ?
C12 C13 H13 121(3) . . ?
C14 C13 H13 123(3) . . ?
C13 C14 N4 132.1(5) . . ?
C13 C14 C9 123.1(5) . . ?
N4 C14 C9 104.9(4) . . ?
N7 C15 N6 113.3(4) . . ?
N7 C15 N1 125.2(5) . . ?
N6 C15 N1 121.3(4) . . ?
C17 C16 N6 132.1(5) . . ?
C17 C16 C22 123.2(5) . . ?
N6 C16 C22 104.7(4) . . ?
C18 C17 C16 116.6(5) . . ?
C18 C17 H17 124(3) . . ?
C16 C17 H17 119(3) . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119(3) . . ?
C19 C18 H18 119(3) . . ?
C20 C19 C18 121.9(5) . . ?
C20 C19 H19 119(3) . . ?
C18 C19 H19 119(3) . . ?
C19 C20 C22 117.9(5) . . ?
C19 C20 H20 126(3) . . ?
C22 C20 H20 116(3) . . ?
N7 C22 C20 130.7(5) . . ?
N7 C22 C16 110.2(4) . . ?
C20 C22 C16 119.1(5) . . ?
O3 C23 N8 127.1(5) . . ?
O3 C23 C24 122.1(5) . . ?
N8 C23 C24 110.6(4) . . ?
N9 C24 C25 118.6(5) . . ?
N9 C24 C23 113.4(4) . . ?
C25 C24 C23 127.7(5) . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 127(2) . . ?
C24 C25 H25 113(2) . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 120(3) . . ?
C27 C26 H26 119(3) . . ?
C28 C27 C26 117.8(5) . . ?
C28 C27 H27 119(3) . . ?
C26 C27 H27 123(3) . . ?
N9 C28 C27 119.9(5) . . ?
N9 C28 C29 113.4(4) . . ?
C27 C28 C29 126.7(5) . . ?
O4 C29 N10 128.4(5) . . ?
O4 C29 C28 121.5(4) . . ?
N10 C29 C28 110.1(4) . . ?
N12 C30 N11 113.3(4) . . ?
N12 C30 N10 126.7(4) . . ?
N11 C30 N10 119.7(4) . . ?
C32 C31 C36 119.4(5) . . ?
C32 C31 N12 130.1(5) . . ?
C36 C31 N12 110.4(4) . . ?
C31 C32 C33 118.0(5) . . ?
C31 C32 H32 121(3) . . ?
C33 C32 H32 120(3) . . ?
C34 C33 C32 121.5(5) . . ?
C34 C33 H33 118(3) . . ?
C32 C33 H33 120(3) . . ?
C35 C34 C33 121.3(5) . . ?
C35 C34 H34 119(3) . . ?
C33 C34 H34 119(3) . . ?
C34 C35 C36 117.2(5) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
N11 C36 C35 132.5(5) . . ?
N11 C36 C31 105.0(4) . . ?
C35 C36 C31 122.5(5) . . ?
N13 C37 N14 114.5(4) . . ?
N13 C37 N8 123.7(4) . . ?
N14 C37 N8 121.8(4) . . ?
N13 C38 C39 130.4(5) . . ?
N13 C38 C43 110.0(4) . . ?
C39 C38 C43 119.5(5) . . ?
C40 C39 C38 118.5(5) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 122.3(5) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C43 C42 C41 115.9(5) . . ?
C43 C42 H42 122.1 . . ?
C41 C42 H42 122.1 . . ?
C42 C43 N14 131.9(5) . . ?
C42 C43 C38 122.7(5) . . ?
N14 C43 C38 105.5(4) . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C202 H20A 109.5 . . ?
O10 C202 H20B 109.5 . . ?
H20A C202 H20B 109.5 . . ?
O10 C202 H20C 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
O12 C211 H21A 109.5 . . ?
O12 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
O12 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
N2 Co1 N9 178.07(15) . . ?
N2 Co1 N8 97.93(16) . . ?
N9 Co1 N8 81.40(16) . . ?
N2 Co1 N3 81.79(16) . . ?
N9 Co1 N3 100.01(15) . . ?
N8 Co1 N3 90.87(16) . . ?
N2 Co1 N1 81.97(16) . . ?
N9 Co1 N1 96.22(15) . . ?
N8 Co1 N1 91.03(15) . . ?
N3 Co1 N1 163.76(16) . . ?
N2 Co1 N10 99.50(15) . . ?
N9 Co1 N10 81.28(16) . . ?
N8 Co1 N10 162.28(16) . . ?
N3 Co1 N10 88.48(15) . . ?
N1 Co1 N10 94.52(15) . . ?
C1 N1 C15 119.5(4) . . ?
C1 N1 Co1 115.1(3) . . ?
C15 N1 Co1 123.4(3) . . ?
C6 N2 C2 122.5(4) . . ?
C6 N2 Co1 118.4(3) . . ?
C2 N2 Co1 118.9(3) . . ?
C7 N3 C8 119.2(4) . . ?
C7 N3 Co1 116.1(3) . . ?
C8 N3 Co1 123.7(3) . . ?
C8 N4 C14 106.5(4) . . ?
C8 N4 H4 126.8 . . ?
C14 N4 H4 126.8 . . ?
C8 N5 C9 103.1(4) . . ?
C8 N5 Na2 117.8(3) . . ?
C9 N5 Na2 130.5(3) . . ?
C15 N6 C16 107.2(4) . . ?
C15 N6 H10 124(3) . . ?
C16 N6 H10 127(3) . . ?
C15 N7 C22 104.6(4) . . ?
C23 N8 C37 115.4(4) . . ?
C23 N8 Co1 116.2(3) . . ?
C37 N8 Co1 127.1(3) . . ?
C28 N9 C24 123.7(4) . . ?
C28 N9 Co1 118.8(3) . . ?
C24 N9 Co1 117.5(3) . . ?
C29 N10 C30 117.1(4) . . ?
C29 N10 Co1 115.0(3) . . ?
C30 N10 Co1 122.5(3) . . ?
C30 N11 C36 107.3(4) . . ?
C30 N11 H13A 132(3) . . ?
C36 N11 H13A 120(3) . . ?
C30 N12 C31 103.9(4) . . ?
C30 N12 Na2 125.4(3) . . ?
C31 N12 Na2 126.0(3) . . ?
C30 N12 Na2 109.3(3) . 3_656 ?
C31 N12 Na2 110.9(3) . 3_656 ?
Na2 N12 Na2 74.91(12) . 3_656 ?
C37 N13 C38 104.2(4) . . ?
C37 N14 C43 105.7(4) . . ?
C37 N14 H8 135(3) . . ?
C43 N14 H8 118(3) . . ?
O10 Na2 O4 85.92(14) . 3_656 ?
O10 Na2 N5 85.09(14) . . ?
O4 Na2 N5 160.89(14) 3_656 . ?
O10 Na2 N12 101.22(14) . . ?
O4 Na2 N12 91.89(13) 3_656 . ?
N5 Na2 N12 106.38(13) . . ?
O10 Na2 N12 144.09(14) . 3_656 ?
O4 Na2 N12 69.34(12) 3_656 3_656 ?
N5 Na2 N12 109.92(14) . 3_656 ?
N12 Na2 N12 105.09(12) . 3_656 ?
O10 Na2 Na2 148.31(14) . 3_656 ?
O4 Na2 Na2 73.78(10) 3_656 3_656 ?
N5 Na2 Na2 120.89(13) . 3_656 ?
N12 Na2 Na2 56.55(10) . 3_656 ?
N12 Na2 Na2 48.54(9) 3_656 3_656 ?
C29 O4 Na2 140.3(3) . 3_656 ?
C51 O5 H5 113(4) . . ?
C202 O10 Na2 123.1(3) . . ?
C202 O10 H10A 111(4) . . ?
Na2 O10 H10A 104(4) . . ?
C211 O12 H12D 120(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N2 -171.3(4) . . . . ?
N1 C1 C2 N2 8.3(6) . . . . ?
O1 C1 C2 C3 8.5(8) . . . . ?
N1 C1 C2 C3 -171.9(5) . . . . ?
N2 C2 C3 C4 -2.6(8) . . . . ?
C1 C2 C3 C4 177.6(5) . . . . ?
C2 C3 C4 C5 4.1(8) . . . . ?
C3 C4 C5 C6 -2.9(9) . . . . ?
C4 C5 C6 N2 0.1(8) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
N2 C6 C7 O2 173.6(4) . . . . ?
C5 C6 C7 O2 -6.9(8) . . . . ?
N2 C6 C7 N3 -6.2(6) . . . . ?
C5 C6 C7 N3 173.3(5) . . . . ?
C14 C9 C10 C11 1.0(8) . . . . ?
N5 C9 C10 C11 -179.7(5) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C10 C11 C12 C13 0.0(10) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C13 C14 N4 179.7(5) . . . . ?
C12 C13 C14 C9 -0.3(8) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
N5 C9 C14 C13 -179.9(5) . . . . ?
C10 C9 C14 N4 179.5(4) . . . . ?
N5 C9 C14 N4 0.0(5) . . . . ?
N6 C16 C17 C18 -177.9(5) . . . . ?
C22 C16 C17 C18 2.7(8) . . . . ?
C16 C17 C18 C19 -3.1(8) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C18 C19 C20 C22 0.4(8) . . . . ?
C19 C20 C22 N7 179.2(5) . . . . ?
C19 C20 C22 C16 -0.8(8) . . . . ?
C17 C16 C22 N7 179.2(4) . . . . ?
N6 C16 C22 N7 -0.3(5) . . . . ?
C17 C16 C22 C20 -0.8(8) . . . . ?
N6 C16 C22 C20 179.7(4) . . . . ?
O3 C23 C24 N9 176.0(4) . . . . ?
N8 C23 C24 N9 1.4(6) . . . . ?
O3 C23 C24 C25 1.5(8) . . . . ?
N8 C23 C24 C25 -173.2(5) . . . . ?
N9 C24 C25 C26 -1.6(7) . . . . ?
C23 C24 C25 C26 172.7(5) . . . . ?
C24 C25 C26 C27 1.6(8) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C26 C27 C28 N9 -0.3(7) . . . . ?
C26 C27 C28 C29 -177.7(5) . . . . ?
N9 C28 C29 O4 -169.5(4) . . . . ?
C27 C28 C29 O4 8.0(7) . . . . ?
N9 C28 C29 N10 10.3(5) . . . . ?
C27 C28 C29 N10 -172.2(5) . . . . ?
C36 C31 C32 C33 0.4(8) . . . . ?
N12 C31 C32 C33 179.1(5) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C34 C35 C36 N11 -179.6(5) . . . . ?
C34 C35 C36 C31 -0.6(8) . . . . ?
C32 C31 C36 N11 179.7(4) . . . . ?
N12 C31 C36 N11 0.8(5) . . . . ?
C32 C31 C36 C35 0.4(8) . . . . ?
N12 C31 C36 C35 -178.5(5) . . . . ?
N13 C38 C39 C40 176.0(5) . . . . ?
C43 C38 C39 C40 -0.5(8) . . . . ?
C38 C39 C40 C41 1.0(8) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C40 C41 C42 C43 -0.9(8) . . . . ?
C41 C42 C43 N14 -177.1(5) . . . . ?
C41 C42 C43 C38 1.4(8) . . . . ?
N13 C38 C43 C42 -177.9(5) . . . . ?
C39 C38 C43 C42 -0.7(8) . . . . ?
N13 C38 C43 N14 0.9(6) . . . . ?
C39 C38 C43 N14 178.1(4) . . . . ?
O1 C1 N1 C15 7.8(7) . . . . ?
C2 C1 N1 C15 -171.8(4) . . . . ?
O1 C1 N1 Co1 172.5(4) . . . . ?
C2 C1 N1 Co1 -7.1(5) . . . . ?
N7 C15 N1 C1 66.7(6) . . . . ?
N6 C15 N1 C1 -120.2(5) . . . . ?
N7 C15 N1 Co1 -96.7(5) . . . . ?
N6 C15 N1 Co1 76.4(5) . . . . ?
C5 C6 N2 C2 1.5(7) . . . . ?
C7 C6 N2 C2 -179.0(4) . . . . ?
C5 C6 N2 Co1 -172.9(4) . . . . ?
C7 C6 N2 Co1 6.6(5) . . . . ?
C3 C2 N2 C6 -0.2(7) . . . . ?
C1 C2 N2 C6 179.6(4) . . . . ?
C3 C2 N2 Co1 174.1(4) . . . . ?
C1 C2 N2 Co1 -6.0(5) . . . . ?
N8 Co1 N2 C6 -93.7(3) . . . . ?
N3 Co1 N2 C6 -3.9(3) . . . . ?
N1 Co1 N2 C6 176.4(4) . . . . ?
N10 Co1 N2 C6 83.1(4) . . . . ?
N8 Co1 N2 C2 91.8(3) . . . . ?
N3 Co1 N2 C2 -178.5(4) . . . . ?
N1 Co1 N2 C2 1.8(3) . . . . ?
N10 Co1 N2 C2 -91.4(3) . . . . ?
O2 C7 N3 C8 -7.8(8) . . . . ?
C6 C7 N3 C8 171.9(4) . . . . ?
O2 C7 N3 Co1 -176.5(4) . . . . ?
C6 C7 N3 Co1 3.3(5) . . . . ?
N5 C8 N3 C7 105.7(6) . . . . ?
N4 C8 N3 C7 -80.6(6) . . . . ?
N5 C8 N3 Co1 -86.5(5) . . . . ?
N4 C8 N3 Co1 87.2(5) . . . . ?
N5 C8 N4 C14 -0.3(6) . . . . ?
N3 C8 N4 C14 -174.7(4) . . . . ?
C13 C14 N4 C8 -179.9(6) . . . . ?
C9 C14 N4 C8 0.2(5) . . . . ?
N4 C8 N5 C9 0.4(5) . . . . ?
N3 C8 N5 C9 174.3(4) . . . . ?
N4 C8 N5 Na2 151.5(3) . . . . ?
N3 C8 N5 Na2 -34.5(6) . . . . ?
C10 C9 N5 C8 -179.7(5) . . . . ?
C14 C9 N5 C8 -0.2(5) . . . . ?
C10 C9 N5 Na2 34.4(7) . . . . ?
C14 C9 N5 Na2 -146.1(3) . . . . ?
N7 C15 N6 C16 -1.1(6) . . . . ?
N1 C15 N6 C16 -175.0(4) . . . . ?
C17 C16 N6 C15 -178.7(5) . . . . ?
C22 C16 N6 C15 0.8(5) . . . . ?
N6 C15 N7 C22 0.9(5) . . . . ?
N1 C15 N7 C22 174.5(4) . . . . ?
C20 C22 N7 C15 179.7(5) . . . . ?
C16 C22 N7 C15 -0.3(5) . . . . ?
O3 C23 N8 C37 -13.9(7) . . . . ?
C24 C23 N8 C37 160.4(4) . . . . ?
O3 C23 N8 Co1 177.9(4) . . . . ?
C24 C23 N8 Co1 -7.8(5) . . . . ?
N13 C37 N8 C23 -82.0(6) . . . . ?
N14 C37 N8 C23 99.3(5) . . . . ?
N13 C37 N8 Co1 84.7(5) . . . . ?
N14 C37 N8 Co1 -94.0(5) . . . . ?
C27 C28 N9 C24 0.3(7) . . . . ?
C29 C28 N9 C24 178.0(4) . . . . ?
C27 C28 N9 Co1 179.9(3) . . . . ?
C29 C28 N9 Co1 -2.4(5) . . . . ?
C25 C24 N9 C28 0.6(7) . . . . ?
C23 C24 N9 C28 -174.5(4) . . . . ?
C25 C24 N9 Co1 -179.0(3) . . . . ?
C23 C24 N9 Co1 5.9(5) . . . . ?
N8 Co1 N9 C28 172.4(3) . . . . ?
N3 Co1 N9 C28 83.0(3) . . . . ?
N1 Co1 N9 C28 -97.5(3) . . . . ?
N10 Co1 N9 C28 -3.9(3) . . . . ?
N8 Co1 N9 C24 -8.0(3) . . . . ?
N3 Co1 N9 C24 -97.4(3) . . . . ?
N1 Co1 N9 C24 82.1(3) . . . . ?
N10 Co1 N9 C24 175.7(3) . . . . ?
O4 C29 N10 C30 11.6(7) . . . . ?
C28 C29 N10 C30 -168.3(4) . . . . ?
O4 C29 N10 Co1 166.5(4) . . . . ?
C28 C29 N10 Co1 -13.4(5) . . . . ?
N12 C30 N10 C29 44.1(7) . . . . ?
N11 C30 N10 C29 -142.1(4) . . . . ?
N12 C30 N10 Co1 -108.8(5) . . . . ?
N11 C30 N10 Co1 65.0(5) . . . . ?
N12 C30 N11 C36 0.6(6) . . . . ?
N10 C30 N11 C36 -174.0(4) . . . . ?
C35 C36 N11 C30 178.4(5) . . . . ?
C31 C36 N11 C30 -0.8(5) . . . . ?
N11 C30 N12 C31 -0.1(5) . . . . ?
N10 C30 N12 C31 174.1(4) . . . . ?
N11 C30 N12 Na2 -156.7(3) . . . . ?
N10 C30 N12 Na2 17.4(7) . . . . ?
N11 C30 N12 Na2 118.4(4) . . . 3_656 ?
N10 C30 N12 Na2 -67.5(5) . . . 3_656 ?
C32 C31 N12 C30 -179.2(5) . . . . ?
C36 C31 N12 C30 -0.4(5) . . . . ?
C32 C31 N12 Na2 -22.8(7) . . . . ?
C36 C31 N12 Na2 156.0(3) . . . . ?
C32 C31 N12 Na2 63.4(6) . . . 3_656 ?
C36 C31 N12 Na2 -117.8(4) . . . 3_656 ?
N14 C37 N13 C38 -3.4(6) . . . . ?
N8 C37 N13 C38 177.8(4) . . . . ?
C39 C38 N13 C37 -175.4(5) . . . . ?
C43 C38 N13 C37 1.4(5) . . . . ?
N13 C37 N14 C43 4.1(6) . . . . ?
N8 C37 N14 C43 -177.1(4) . . . . ?
C42 C43 N14 C37 175.8(5) . . . . ?
C38 C43 N14 C37 -2.8(5) . . . . ?
N10 C29 O4 Na2 -23.1(8) . . . 3_656 ?
C28 C29 O4 Na2 156.7(3) . . . 3_656 ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Due to Instrumental and data collection error.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1823597'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C52 H49 Cd3 Co N14 O14 S2, 3(C2 H6 O S), C2 H6 S O'
_chemical_formula_sum            'C60 H73 Cd3 Co N14 O18 S6'
_chemical_formula_weight         1866.81

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'
Cd Cd -0.8075 1.2024 '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                   13.876(5)
_cell_length_b                   14.859(5)
_cell_length_c                   20.392(5)
_cell_angle_alpha                74.361(5)
_cell_angle_beta                 71.679(5)
_cell_angle_gamma                68.406(5)
_cell_volume                     3654(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    17601
_cell_measurement_theta_min      2.932
_cell_measurement_theta_max      29.418

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   0.764
_exptl_transmission_factor_max   0.797
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54172
_diffrn_reflns_av_unetI/netI     0.1245
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.932
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17601
_reflns_number_gt                11224
_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, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0337P)²+3.2821P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17601
_refine_ls_number_parameters     938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5316(4) 0.1064(4) 0.9436(3) 0.0233(13) Uani 1 1 d . . . . .
H1 H 0.475630 0.109304 0.983520 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5102(4) 0.1460(4) 0.8781(3) 0.0240(14) Uani 1 1 d . . . . .
H2 H 0.440257 0.173518 0.873230 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5961(4) 0.1436(4) 0.8195(3) 0.0166(12) Uani 1 1 d . . . . .
C4 C 0.5913(4) 0.1786(4) 0.7445(3) 0.0176(12) Uani 1 1 d . . . . .
C5 C 0.7043(4) 0.1892(4) 0.6301(3) 0.0190(12) Uani 1 1 d . . . . .
C6 C 0.7611(4) 0.2421(4) 0.5201(3) 0.0195(12) Uani 1 1 d . . . . .
C7 C 0.8046(5) 0.2872(4) 0.4544(3) 0.0295(15) Uani 1 1 d . . . . .
H7 H 0.836968 0.334349 0.448973 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7978(5) 0.2592(4) 0.3972(3) 0.0308(15) Uani 1 1 d . . . . .
H8 H 0.827651 0.287345 0.352358 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7476(5) 0.1899(4) 0.4046(3) 0.0304(15) Uani 1 1 d . . . . .
H9 H 0.743188 0.174218 0.364712 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7045(4) 0.1446(4) 0.4693(3) 0.0254(14) Uani 1 1 d . . . . .
H10 H 0.670819 0.098562 0.474242 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7134(4) 0.1703(4) 0.5273(3) 0.0179(12) Uani 1 1 d . . . . .
C12 C 0.6361(4) 0.0623(4) 0.9498(3) 0.0246(13) Uani 1 1 d . . . . .
H12 H 0.651087 0.035630 0.993652 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7171(4) 0.0589(4) 0.8901(3) 0.0166(12) Uani 1 1 d . . . . .
C14 C 0.8335(4) 0.0033(4) 0.8847(3) 0.0205(13) Uani 1 1 d . . . . .
C15 C 0.9918(4) -0.0552(4) 0.8035(3) 0.0172(12) Uani 1 1 d . . . . .
C16 C 1.1679(4) -0.1087(4) 0.7730(3) 0.0202(12) Uani 1 1 d . . . . .
C17 C 1.2763(4) -0.1224(4) 0.7568(3) 0.0231(13) Uani 1 1 d . . . . .
H17 H 1.302868 -0.069973 0.747067 0.028 Uiso 1 1 calc R U . . .
C18 C 1.3428(4) -0.2172(4) 0.7557(3) 0.0274(14) Uani 1 1 d . . . . .
H18 H 1.416264 -0.229517 0.745510 0.033 Uiso 1 1 calc R U . . .
C19 C 1.3027(4) -0.2955(4) 0.7697(3) 0.0289(15) Uani 1 1 d . . . . .
H19 H 1.350341 -0.358534 0.767479 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1948(4) -0.2824(4) 0.7866(3) 0.0228(13) Uani 1 1 d . . . . .
H20 H 1.168856 -0.335199 0.796028 0.027 Uiso 1 1 calc R U . . .
C21 C 1.1262(4) -0.1869(4) 0.7890(3) 0.0183(12) Uani 1 1 d . . . . .
C22 C 1.0790(4) 0.0617(4) 0.5465(3) 0.0246(14) Uani 1 1 d . . . . .
H22 H 1.134507 0.055530 0.506375 0.030 Uiso 1 1 calc R U . . .
C23 C 1.0461(4) 0.1428(4) 0.5779(3) 0.0253(14) Uani 1 1 d . . . . .
H23 H 1.077145 0.192760 0.558085 0.030 Uiso 1 1 calc R U . . .
C24 C 0.9667(4) 0.1488(4) 0.6388(3) 0.0206(13) Uani 1 1 d . . . . .
C25 C 0.9143(4) 0.2328(4) 0.6777(3) 0.0260(14) Uani 1 1 d . . . . .
C26 C 0.7712(4) 0.2922(4) 0.7678(3) 0.0186(12) Uani 1 1 d . . . . .
C27 C 0.6564(4) 0.4349(4) 0.7845(3) 0.0243(14) Uani 1 1 d . . . . .
C28 C 0.5898(5) 0.5318(4) 0.7774(3) 0.0308(15) Uani 1 1 d . . . . .
H28 H 0.576339 0.567068 0.734268 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5453(5) 0.5726(5) 0.8368(4) 0.0372(17) Uani 1 1 d . . . . .
H29 H 0.500984 0.637407 0.833823 0.045 Uiso 1 1 calc R U . . .
C30 C 0.5641(5) 0.5207(5) 0.9013(4) 0.0384(17) Uani 1 1 d . . . . .
H30 H 0.531442 0.551554 0.940350 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6292(5) 0.4254(5) 0.9097(3) 0.0358(16) Uani 1 1 d . . . . .
H31 H 0.641276 0.390642 0.953172 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6762(4) 0.3834(4) 0.8494(3) 0.0237(13) Uani 1 1 d . . . . .
C33 C 1.0296(4) -0.0108(4) 0.5747(3) 0.0205(13) Uani 1 1 d . . . . .
H33 H 1.050923 -0.065760 0.553788 0.025 Uiso 1 1 calc R U . . .
C34 C 0.9485(4) 0.0007(4) 0.6340(3) 0.0177(12) Uani 1 1 d . . . . .
C35 C 0.8780(4) -0.0634(4) 0.6697(3) 0.0195(12) Uani 1 1 d . . . . .
C36 C 0.7298(4) -0.0757(4) 0.7663(3) 0.0174(12) Uani 1 1 d . . . . .
C37 C 0.5764(4) -0.0989(4) 0.8125(3) 0.0188(12) Uani 1 1 d . . . . .
C38 C 0.6507(4) -0.1676(4) 0.8502(3) 0.0177(12) Uani 1 1 d . . . . .
C39 C 0.6217(4) -0.2349(4) 0.9078(3) 0.0230(13) Uani 1 1 d . . . . .
H39 H 0.671340 -0.280218 0.932058 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5164(4) -0.2324(4) 0.9280(3) 0.0254(14) Uani 1 1 d . . . . .
H40 H 0.494396 -0.276715 0.966608 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4416(5) -0.1642(4) 0.8912(3) 0.0284(15) Uani 1 1 d . . . . .
H41 H 0.370949 -0.163871 0.906694 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4695(4) -0.0979(4) 0.8332(3) 0.0249(14) Uani 1 1 d . . . . .
H42 H 0.419562 -0.054138 0.808615 0.030 Uiso 1 1 calc R U . . .
C43 C -0.0217(7) 0.5541(8) 0.6131(5) 0.088(3) Uani 1 1 d . . . . .
H43A H -0.062248 0.527669 0.597196 0.132 Uiso 1 1 calc R U . . .
H43B H -0.066112 0.615934 0.627200 0.132 Uiso 1 1 calc R U . . .
H43C H 0.038171 0.563653 0.575692 0.132 Uiso 1 1 calc R U . . .
C44 C -0.1011(6) 0.4888(6) 0.7449(5) 0.078(3) Uani 1 1 d . . . . .
H44A H -0.142663 0.458539 0.733474 0.118 Uiso 1 1 calc R U . . .
H44B H -0.089194 0.458260 0.790803 0.118 Uiso 1 1 calc R U . . .
H44C H -0.138813 0.557557 0.744333 0.118 Uiso 1 1 calc R U . . .
C45 C 0.2342(7) 0.2585(6) 0.7375(5) 0.074(3) Uani 1 1 d . . . . .
H45A H 0.242732 0.311724 0.750894 0.111 Uiso 1 1 calc R U . . .
H45B H 0.298185 0.203408 0.737123 0.111 Uiso 1 1 calc R U . . .
H45C H 0.220862 0.278964 0.691433 0.111 Uiso 1 1 calc R U . . .
C46 C 0.1870(8) 0.1723(7) 0.8688(5) 0.087(3) Uani 1 1 d . . . . .
H46A H 0.192525 0.223667 0.886275 0.130 Uiso 1 1 calc R U . . .
H46B H 0.144681 0.136759 0.905338 0.130 Uiso 1 1 calc R U . . .
H46C H 0.257096 0.128305 0.853480 0.130 Uiso 1 1 calc R U . . .
C47 C 0.7320(5) -0.4823(5) 1.0543(4) 0.047(2) Uani 1 1 d . . . . .
H47A H 0.688346 -0.523212 1.061896 0.071 Uiso 1 1 calc R U . . .
H47B H 0.764360 -0.468984 1.005100 0.071 Uiso 1 1 calc R U . . .
H47C H 0.786658 -0.515343 1.079685 0.071 Uiso 1 1 calc R U . . .
C48 C 0.6281(6) -0.4161(5) 1.1753(4) 0.064(3) Uani 1 1 d . . . . .
H48A H 0.581804 -0.455761 1.187513 0.096 Uiso 1 1 calc R U . . .
H48B H 0.694727 -0.455332 1.187261 0.096 Uiso 1 1 calc R U . . .
H48C H 0.595133 -0.362199 1.200568 0.096 Uiso 1 1 calc R U . . .
C51 C 0.6888(5) -0.2387(5) 0.6784(4) 0.0407(18) Uani 1 1 d . . . . .
H51A H 0.697716 -0.307248 0.683315 0.061 Uiso 1 1 calc R U . . .
H51B H 0.746115 -0.231855 0.691451 0.061 Uiso 1 1 calc R U . . .
H51C H 0.621948 -0.208305 0.708377 0.061 Uiso 1 1 calc R U . . .
C52 C 0.5650(5) -0.1873(5) 0.5874(4) 0.0443(18) Uani 1 1 d . . . . .
H52A H 0.570253 -0.254522 0.590667 0.066 Uiso 1 1 calc R U . . .
H52B H 0.510310 -0.160934 0.626022 0.066 Uiso 1 1 calc R U . . .
H52C H 0.547456 -0.149690 0.544072 0.066 Uiso 1 1 calc R U . . .
C53 C 0.8699(6) 0.2537(5) 1.0347(4) 0.057(2) Uani 1 1 d . . . . .
H53A H 0.861987 0.316729 1.004706 0.086 Uiso 1 1 calc R U . A 1
H53B H 0.930745 0.236184 1.053767 0.086 Uiso 1 1 calc R U . A 1
H53C H 0.806910 0.256583 1.072261 0.086 Uiso 1 1 calc R U . A 1
C54 C 0.8824(5) 0.0648(5) 1.0544(3) 0.0370(16) Uani 1 1 d . . . . .
H54A H 0.818511 0.084406 1.090227 0.055 Uiso 1 1 calc R U . B 1
H54B H 0.943554 0.045055 1.073558 0.055 Uiso 1 1 calc R U . B 1
H54C H 0.881691 0.010654 1.037579 0.055 Uiso 1 1 calc R U . B 1
C55 C 0.9667(5) -0.4436(5) 0.8949(3) 0.0341(16) Uani 1 1 d . . . . .
C56 C 1.0025(6) -0.5531(4) 0.9197(4) 0.053(2) Uani 1 1 d . . . . .
H56A H 1.076841 -0.574955 0.919458 0.079 Uiso 1 1 calc R U . . .
H56B H 0.961660 -0.568614 0.966504 0.079 Uiso 1 1 calc R U . . .
H56C H 0.991679 -0.585539 0.889005 0.079 Uiso 1 1 calc R U . . .
C57 C 0.7572(6) 0.5585(5) 0.5299(4) 0.0390(17) Uani 1 1 d . . . . .
C58 C 0.7777(7) 0.6429(5) 0.4739(4) 0.059(2) Uani 1 1 d . . . . .
H58A H 0.797101 0.624654 0.428649 0.089 Uiso 1 1 calc R U . . .
H58B H 0.714249 0.698619 0.477378 0.089 Uiso 1 1 calc R U . . .
H58C H 0.834787 0.659428 0.479741 0.089 Uiso 1 1 calc R U . . .
C070 C 0.3956(5) 0.0752(4) 0.6246(3) 0.0282(14) Uani 1 1 d . . . . .
C093 C 0.2932(5) 0.0799(5) 0.6109(3) 0.0349(16) Uani 1 1 d . . . . .
H09A H 0.259614 0.037871 0.648177 0.052 Uiso 1 1 calc R U . . .
H09B H 0.246115 0.146308 0.608419 0.052 Uiso 1 1 calc R U . . .
H09C H 0.308553 0.058594 0.567198 0.052 Uiso 1 1 calc R U . . .
N1 N 0.8891(3) 0.0115(3) 0.8169(2) 0.0161(10) Uani 1 1 d . . . . .
N2 N 0.6962(3) 0.1007(3) 0.8272(2) 0.0175(10) Uani 1 1 d . . . . .
N3 N 0.6900(3) 0.1716(3) 0.7028(2) 0.0168(10) Uani 1 1 d . . . . .
N4 N 0.6794(3) 0.1363(3) 0.5986(2) 0.0162(10) Uani 1 1 d . . . . .
N5 N 0.7528(3) 0.2550(3) 0.5877(2) 0.0171(10) Uani 1 1 d . . . . .
N6 N 1.0797(3) -0.0249(3) 0.7816(2) 0.0204(11) Uani 1 1 d . . . . .
H6 H 1.080703 0.034497 0.774294 0.025 Uiso 1 1 calc R U . . .
N7 N 1.0143(3) -0.1509(3) 0.8081(2) 0.0180(10) Uani 1 1 d . . . . .
N8 N 0.8437(3) 0.2121(3) 0.7380(2) 0.0188(10) Uani 1 1 d . . . . .
N9 N 0.9204(3) 0.0777(3) 0.6656(2) 0.0188(10) Uani 1 1 d . . . . .
N10 N 0.8048(3) -0.0279(3) 0.7256(2) 0.0159(10) Uani 1 1 d . . . . .
N11 N 0.7489(3) -0.1498(3) 0.8189(2) 0.0181(10) Uani 1 1 d . . . . .
N12 N 0.6279(3) -0.0415(3) 0.7581(2) 0.0201(10) Uani 1 1 d . . . . .
N13 N 0.7168(3) 0.3749(3) 0.7339(3) 0.0217(11) Uani 1 1 d . . . . .
N14 N 0.7490(4) 0.2929(3) 0.8373(2) 0.0246(11) Uani 1 1 d . . . . .
H14 H 0.775235 0.245674 0.868154 0.030 Uiso 1 1 calc R U . . .
O1 O 0.8677(3) -0.0442(3) 0.9371(2) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.5057(3) 0.2080(3) 0.7269(2) 0.0294(10) Uani 1 1 d . . . . .
O1W O 0.9724(4) -0.2981(3) 0.7354(2) 0.0533(14) Uani 1 1 d . . . . .
H1WA H 0.921108 -0.296305 0.718763 0.080 Uiso 1 1 d R U . . .
H1WB H 1.010039 -0.359703 0.740356 0.080 Uiso 1 1 d R U . . .
O3 O 0.8901(3) -0.1368(3) 0.6472(2) 0.0245(9) Uani 1 1 d . . . . .
O2W O 0.8616(3) -0.2315(3) 0.9609(2) 0.0397(12) Uani 1 1 d . . . . .
H2WA H 0.804217 -0.252033 0.985890 0.060 Uiso 1 1 d R U . . .
H2WB H 0.836375 -0.167144 0.966860 0.060 Uiso 1 1 d R U . . .
O4 O 0.9325(3) 0.3125(3) 0.6512(2) 0.0427(13) Uani 1 1 d . . . . .
O5 O 0.4511(4) 0.1246(4) 0.5823(3) 0.0518(14) Uani 1 1 d . . . . .
O6 O 0.4231(3) 0.0199(3) 0.6786(2) 0.0367(11) Uani 1 1 d . . . . .
O7 O 1.0346(3) -0.3992(3) 0.8784(3) 0.0407(12) Uani 1 1 d . . . . .
O8 O 0.8719(3) -0.4004(3) 0.8914(2) 0.0348(11) Uani 1 1 d . . . . .
O011 O 0.6756(3) -0.0742(3) 0.5848(2) 0.0350(11) Uani 1 1 d . . . . .
O12 O 0.1196(4) 0.1423(4) 0.7726(3) 0.079(2) Uani 1 1 d . . . . .
O13 O 0.0848(4) 0.5227(4) 0.7029(4) 0.079(2) Uani 1 1 d . . . . .
O14 O 0.7243(3) -0.3098(3) 1.0707(2) 0.0396(12) Uani 1 1 d . . . . .
O15 O 0.5420(4) 0.4462(4) 0.6454(3) 0.0602(15) Uani 1 1 d . . . . .
O019 O 0.7311(4) 0.5657(3) 0.5922(3) 0.0482(13) Uani 1 1 d . . . . .
O21 O 0.7667(6) 0.4814(4) 0.5121(3) 0.085(2) Uani 1 1 d . . . . .
Co Co 0.80802(5) 0.09098(5) 0.74648(4) 0.01581(17) Uani 1 1 d . . . . .
Cd1 Cd 0.72460(4) 0.39676(3) 0.62073(2) 0.02679(12) Uani 1 1 d . . . . .
Cd2 Cd 0.90605(3) -0.24969(3) 0.84344(2) 0.02200(11) Uani 1 1 d . . . . .
Cd3 Cd 0.58243(3) 0.04033(3) 0.65659(2) 0.02374(11) Uani 1 1 d . . . . .
S1 S 0.02298(16) 0.47416(17) 0.68261(15) 0.0668(7) Uani 1 1 d . . . . .
S2 S 0.12616(15) 0.22421(14) 0.79763(12) 0.0512(5) Uani 1 1 d . . . . .
S3 S 0.65171(13) -0.37012(12) 1.08404(10) 0.0399(4) Uani 1 1 d . . . . .
S4A S 0.8887(2) 0.16338(16) 0.98513(11) 0.0356(6) Uani 0.889(5) 1 d . . P C 1
O16A O 0.7873(4) 0.1936(4) 0.9614(3) 0.0353(14) Uani 0.885(7) 1 d . . P C 1
S4B S 0.8226(18) 0.1923(14) 0.9989(10) 0.0356(6) Uani 0.111(5) 1 d . . P C 2
O16B O 0.888(3) 0.181(3) 0.929(2) 0.0353(14) Uani 0.115(7) 1 d . . P C 2
S5 S 0.68977(13) -0.18121(12) 0.59012(9) 0.0352(4) Uani 1 1 d . . . . .
S6A S 0.4732(2) 0.47572(18) 0.59398(13) 0.0598(6) Uani 0.9 1 d . . P D 1
S6B S 0.471(2) 0.4234(16) 0.6442(12) 0.0598(6) Uani 0.1 1 d . . P D 2
C49 C 0.3423(7) 0.4867(7) 0.6454(6) 0.097(4) Uani 1 1 d . . . . .
H49A H 0.340872 0.425756 0.676721 0.145 Uiso 1 1 calc R U . D 1
H49B H 0.295146 0.502131 0.615405 0.145 Uiso 1 1 calc R U . D 1
H49C H 0.319636 0.538189 0.672161 0.145 Uiso 1 1 calc R U . D 1
C50 C 0.4743(8) 0.3569(9) 0.5729(7) 0.146(6) Uani 1 1 d . . . . .
H50A H 0.538376 0.333018 0.538380 0.219 Uiso 1 1 calc R U . D 1
H50B H 0.413302 0.370053 0.554972 0.219 Uiso 1 1 calc R U . D 1
H50C H 0.471617 0.308228 0.614825 0.219 Uiso 1 1 calc R U . D 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(8) . ?
C1 C12 1.386(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.339(6) . ?
C3 C4 1.491(7) . ?
C4 O2 1.238(6) . ?
C4 N3 1.348(6) . ?
C5 N4 1.327(6) . ?
C5 N5 1.349(7) . ?
C5 N3 1.397(7) . ?
C6 C7 1.383(8) . ?
C6 N5 1.406(7) . ?
C6 C11 1.405(7) . ?
C7 C8 1.378(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(7) . ?
C10 H10 0.9300 . ?
C11 N4 1.393(7) . ?
C12 C13 1.371(7) . ?
C12 H12 0.9300 . ?
C13 N2 1.336(7) . ?
C13 C14 1.503(7) . ?
C14 O1 1.237(7) . ?
C14 N1 1.352(7) . ?
C15 N7 1.322(6) . ?
C15 N6 1.356(6) . ?
C15 N1 1.397(6) . ?
C16 C17 1.383(7) . ?
C16 N6 1.393(6) . ?
C16 C21 1.401(7) . ?
C17 C18 1.372(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(7) . ?
C20 H20 0.9300 . ?
C21 N7 1.404(6) . ?
C22 C23 1.376(7) . ?
C22 C33 1.387(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9300 . ?
C24 N9 1.341(6) . ?
C24 C25 1.489(7) . ?
C25 O4 1.245(7) . ?
C25 N8 1.351(7) . ?
C26 N13 1.321(7) . ?
C26 N14 1.354(7) . ?
C26 N8 1.385(6) . ?
C27 C28 1.393(8) . ?
C27 C32 1.393(8) . ?
C27 N13 1.402(7) . ?
C28 C29 1.367(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.370(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(8) . ?
C31 H31 0.9300 . ?
C32 N14 1.383(7) . ?
C33 C34 1.369(7) . ?
C33 H33 0.9300 . ?
C34 N9 1.336(6) . ?
C34 C35 1.503(7) . ?
C35 O3 1.231(6) . ?
C35 N10 1.345(6) . ?
C36 N11 1.327(7) . ?
C36 N12 1.363(6) . ?
C36 N10 1.399(6) . ?
C37 N12 1.380(7) . ?
C37 C42 1.405(7) . ?
C37 C38 1.413(7) . ?
C38 C39 1.382(7) . ?
C38 N11 1.402(6) . ?
C39 C40 1.376(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 S1 1.705(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 S1 1.767(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 S2 1.755(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 S2 1.761(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 S3 1.772(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 S3 1.770(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C51 S5 1.771(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 S5 1.785(6) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 S4B 1.702(19) . ?
C53 S4A 1.789(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 S4A 1.747(6) . ?
C54 S4B 1.96(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 O8 1.249(7) . ?
C55 O7 1.255(7) . ?
C55 C56 1.507(8) . ?
C55 Cd2 2.693(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O019 1.229(8) . ?
C57 O21 1.243(7) . ?
C57 C58 1.498(9) . ?
C57 Cd1 2.699(7) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C070 O5 1.238(7) . ?
C070 O6 1.257(7) . ?
C070 C093 1.507(8) . ?
C070 Cd3 2.703(6) . ?
C093 H09A 0.9600 . ?
C093 H09B 0.9600 . ?
C093 H09C 0.9600 . ?
N1 Co 1.960(4) . ?
N2 Co 1.870(4) . ?
N3 Co 1.952(4) . ?
N4 Cd3 2.178(4) . ?
N5 Cd1 2.244(4) . ?
N6 H6 0.8600 . ?
N7 Cd2 2.303(4) . ?
N8 Co 1.988(4) . ?
N9 Co 1.876(4) . ?
N10 Co 1.944(4) . ?
N11 Cd2 2.260(4) . ?
N12 Cd3 2.251(5) . ?
N13 Cd1 2.215(5) . ?
N14 H14 0.8600 . ?
O1W Cd2 2.305(4) . ?
O1W H1WA 0.8690 . ?
O1W H1WB 0.8670 . ?
O2W Cd2 2.342(4) . ?
O2W H2WA 0.9087 . ?
O2W H2WB 0.9178 . ?
O5 Cd3 2.493(5) . ?
O6 Cd3 2.231(4) . ?
O7 Cd2 2.378(4) . ?
O8 Cd2 2.346(4) . ?
O011 S5 1.507(4) . ?
O011 Cd3 2.290(4) . ?
O12 S2 1.482(5) . ?
O13 S1 1.505(5) . ?
O14 S3 1.502(4) . ?
O15 S6B 1.16(3) . ?
O15 S6A 1.508(6) . ?
O15 Cd1 2.289(5) . ?
O019 Cd1 2.448(5) . ?
O21 Cd1 2.249(5) . ?
S4A O16A 1.503(5) . ?
S4B O16B 1.45(4) . ?
S6A C49 1.761(9) . ?
S6A C50 1.921(12) . ?
S6B C49 1.68(3) . ?
S6B C50 1.95(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
C2 C1 C12 120.2(5) . . ?
C2 C1 H1 119.9 . . ?
C12 C1 H1 119.9 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
N2 C3 C2 120.0(5) . . ?
N2 C3 C4 112.7(5) . . ?
C2 C3 C4 127.2(5) . . ?
O2 C4 N3 128.0(5) . . ?
O2 C4 C3 121.5(5) . . ?
N3 C4 C3 110.4(5) . . ?
N4 C5 N5 116.3(5) . . ?
N4 C5 N3 121.8(5) . . ?
N5 C5 N3 121.6(5) . . ?
C7 C6 N5 131.4(5) . . ?
C7 C6 C11 120.7(5) . . ?
N5 C6 C11 107.9(5) . . ?
C8 C7 C6 117.2(6) . . ?
C8 C7 H7 121.4 . . ?
C6 C7 H7 121.4 . . ?
C7 C8 C9 121.9(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 121.5(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 117.0(5) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C10 C11 N4 130.2(5) . . ?
C10 C11 C6 121.6(5) . . ?
N4 C11 C6 108.2(5) . . ?
C13 C12 C1 118.7(6) . . ?
C13 C12 H12 120.6 . . ?
C1 C12 H12 120.6 . . ?
N2 C13 C12 120.8(5) . . ?
N2 C13 C14 112.2(5) . . ?
C12 C13 C14 126.8(5) . . ?
O1 C14 N1 127.8(5) . . ?
O1 C14 C13 121.7(5) . . ?
N1 C14 C13 110.4(5) . . ?
N7 C15 N6 113.4(5) . . ?
N7 C15 N1 125.1(5) . . ?
N6 C15 N1 121.4(5) . . ?
C17 C16 N6 131.8(5) . . ?
C17 C16 C21 122.5(5) . . ?
N6 C16 C21 105.6(4) . . ?
C18 C17 C16 116.8(5) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.2(5) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 N7 130.7(5) . . ?
C16 C21 N7 109.2(4) . . ?
C23 C22 C33 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C33 C22 H22 119.9 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
N9 C24 C23 119.8(5) . . ?
N9 C24 C25 112.3(5) . . ?
C23 C24 C25 127.5(5) . . ?
O4 C25 N8 127.7(5) . . ?
O4 C25 C24 119.8(5) . . ?
N8 C25 C24 112.2(5) . . ?
N13 C26 N14 112.3(5) . . ?
N13 C26 N8 125.8(5) . . ?
N14 C26 N8 121.9(5) . . ?
C28 C27 C32 120.9(5) . . ?
C28 C27 N13 130.4(6) . . ?
C32 C27 N13 108.7(5) . . ?
C29 C28 C27 116.7(6) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 122.1(6) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 116.3(6) . . ?
C30 C31 H31 121.9 . . ?
C32 C31 H31 121.9 . . ?
N14 C32 C31 132.2(6) . . ?
N14 C32 C27 106.0(5) . . ?
C31 C32 C27 121.8(5) . . ?
C34 C33 C22 118.1(5) . . ?
C34 C33 H33 121.0 . . ?
C22 C33 H33 121.0 . . ?
N9 C34 C33 121.1(5) . . ?
N9 C34 C35 111.6(5) . . ?
C33 C34 C35 127.2(5) . . ?
O3 C35 N10 128.0(5) . . ?
O3 C35 C34 121.2(5) . . ?
N10 C35 C34 110.8(4) . . ?
N11 C36 N12 115.7(5) . . ?
N11 C36 N10 123.1(5) . . ?
N12 C36 N10 120.9(5) . . ?
N12 C37 C42 131.1(5) . . ?
N12 C37 C38 109.0(5) . . ?
C42 C37 C38 119.9(5) . . ?
C39 C38 N11 130.8(5) . . ?
C39 C38 C37 122.0(5) . . ?
N11 C38 C37 107.2(5) . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C39 C40 C41 121.2(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 122.2(5) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C37 117.3(5) . . ?
C41 C42 H42 121.4 . . ?
C37 C42 H42 121.4 . . ?
S1 C43 H43A 109.5 . . ?
S1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S2 C45 H45A 109.5 . . ?
S2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S2 C46 H46A 109.5 . . ?
S2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S3 C47 H47A 109.5 . . ?
S3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
S3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
S3 C48 H48A 109.5 . . ?
S3 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
S3 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
S5 C51 H51A 109.5 . . ?
S5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
S5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S5 C52 H52A 109.5 . . ?
S5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
S5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
S4A C53 H53A 109.5 . . ?
S4A C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
S4A C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
S4A C54 H54A 109.5 . . ?
S4A C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
S4A C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O8 C55 O7 122.5(6) . . ?
O8 C55 C56 119.7(6) . . ?
O7 C55 C56 117.9(6) . . ?
O8 C55 Cd2 60.5(3) . . ?
O7 C55 Cd2 62.0(3) . . ?
C56 C55 Cd2 176.9(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O019 C57 O21 120.8(7) . . ?
O019 C57 C58 120.5(6) . . ?
O21 C57 C58 118.6(6) . . ?
O019 C57 Cd1 65.0(4) . . ?
O21 C57 Cd1 55.8(4) . . ?
C58 C57 Cd1 174.4(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C070 O6 121.7(6) . . ?
O5 C070 C093 119.5(6) . . ?
O6 C070 C093 118.8(6) . . ?
O5 C070 Cd3 66.9(3) . . ?
O6 C070 Cd3 54.9(3) . . ?
C093 C070 Cd3 172.1(4) . . ?
C070 C093 H09A 109.5 . . ?
C070 C093 H09B 109.5 . . ?
H09A C093 H09B 109.5 . . ?
C070 C093 H09C 109.5 . . ?
H09A C093 H09C 109.5 . . ?
H09B C093 H09C 109.5 . . ?
C14 N1 C15 115.5(5) . . ?
C14 N1 Co 116.9(3) . . ?
C15 N1 Co 125.9(4) . . ?
C13 N2 C3 121.8(5) . . ?
C13 N2 Co 119.8(4) . . ?
C3 N2 Co 118.2(4) . . ?
C4 N3 C5 119.2(4) . . ?
C4 N3 Co 115.7(4) . . ?
C5 N3 Co 121.0(3) . . ?
C5 N4 C11 104.3(4) . . ?
C5 N4 Cd3 122.1(4) . . ?
C11 N4 Cd3 132.8(3) . . ?
C5 N5 C6 103.3(4) . . ?
C5 N5 Cd1 120.4(3) . . ?
C6 N5 Cd1 126.6(4) . . ?
C15 N6 C16 106.8(4) . . ?
C15 N6 H6 126.6 . . ?
C16 N6 H6 126.6 . . ?
C15 N7 C21 104.9(4) . . ?
C15 N7 Cd2 131.5(3) . . ?
C21 N7 Cd2 123.5(3) . . ?
C25 N8 C26 116.0(5) . . ?
C25 N8 Co 114.1(4) . . ?
C26 N8 Co 122.4(3) . . ?
C34 N9 C24 121.5(5) . . ?
C34 N9 Co 119.6(4) . . ?
C24 N9 Co 118.8(4) . . ?
C35 N10 C36 120.4(4) . . ?
C35 N10 Co 117.3(3) . . ?
C36 N10 Co 122.2(3) . . ?
C36 N11 C38 104.6(4) . . ?
C36 N11 Cd2 129.8(4) . . ?
C38 N11 Cd2 124.5(3) . . ?
C36 N12 C37 103.5(5) . . ?
C36 N12 Cd3 124.1(4) . . ?
C37 N12 Cd3 128.1(3) . . ?
C26 N13 C27 105.7(5) . . ?
C26 N13 Cd1 122.5(4) . . ?
C27 N13 Cd1 131.8(4) . . ?
C26 N14 C32 107.4(5) . . ?
C26 N14 H14 126.3 . . ?
C32 N14 H14 126.3 . . ?
Cd2 O1W H1WA 110.9 . . ?
Cd2 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 103.8 . . ?
Cd2 O2W H2WA 111.0 . . ?
Cd2 O2W H2WB 113.4 . . ?
H2WA O2W H2WB 100.9 . . ?
C070 O5 Cd3 85.9(4) . . ?
C070 O6 Cd3 97.7(4) . . ?
C55 O7 Cd2 90.2(4) . . ?
C55 O8 Cd2 91.8(4) . . ?
S5 O011 Cd3 135.3(2) . . ?
S6B O15 Cd1 142.0(12) . . ?
S6A O15 Cd1 127.1(3) . . ?
C57 O019 Cd1 87.9(4) . . ?
C57 O21 Cd1 97.0(4) . . ?
N2 Co N9 178.42(18) . . ?
N2 Co N10 97.83(18) . . ?
N9 Co N10 80.64(18) . . ?
N2 Co N3 81.14(19) . . ?
N9 Co N3 99.26(19) . . ?
N10 Co N3 91.56(18) . . ?
N2 Co N1 80.65(19) . . ?
N9 Co N1 98.92(19) . . ?
N10 Co N1 90.07(18) . . ?
N3 Co N1 161.77(18) . . ?
N2 Co N8 100.26(18) . . ?
N9 Co N8 81.29(18) . . ?
N10 Co N8 161.71(18) . . ?
N3 Co N8 88.58(18) . . ?
N1 Co N8 95.49(19) . . ?
N13 Cd1 N5 111.47(16) . . ?
N13 Cd1 O21 148.10(19) . . ?
N5 Cd1 O21 96.44(17) . . ?
N13 Cd1 O15 89.69(18) . . ?
N5 Cd1 O15 97.02(17) . . ?
O21 Cd1 O15 102.3(2) . . ?
N13 Cd1 O019 96.15(16) . . ?
N5 Cd1 O019 150.56(16) . . ?
O21 Cd1 O019 54.28(16) . . ?
O15 Cd1 O019 92.97(18) . . ?
N13 Cd1 C57 122.41(19) . . ?
N5 Cd1 C57 123.59(19) . . ?
O21 Cd1 C57 27.20(18) . . ?
O15 Cd1 C57 98.6(2) . . ?
O019 Cd1 C57 27.08(16) . . ?
N11 Cd2 N7 104.69(16) . . ?
N11 Cd2 O1W 93.45(18) . . ?
N7 Cd2 O1W 89.66(16) . . ?
N11 Cd2 O2W 96.80(16) . . ?
N7 Cd2 O2W 92.90(15) . . ?
O1W Cd2 O2W 168.43(17) . . ?
N11 Cd2 O8 102.47(15) . . ?
N7 Cd2 O8 152.84(15) . . ?
O1W Cd2 O8 88.53(16) . . ?
O2W Cd2 O8 84.04(15) . . ?
N11 Cd2 O7 157.63(15) . . ?
N7 Cd2 O7 97.50(15) . . ?
O1W Cd2 O7 83.76(18) . . ?
O2W Cd2 O7 84.73(16) . . ?
O8 Cd2 O7 55.37(14) . . ?
N11 Cd2 C55 129.94(19) . . ?
N7 Cd2 C55 125.27(18) . . ?
O1W Cd2 C55 84.78(18) . . ?
O2W Cd2 C55 84.53(18) . . ?
O8 Cd2 C55 27.62(16) . . ?
O7 Cd2 C55 27.78(16) . . ?
N4 Cd3 O6 144.76(16) . . ?
N4 Cd3 N12 111.27(16) . . ?
O6 Cd3 N12 99.67(16) . . ?
N4 Cd3 O011 92.76(15) . . ?
O6 Cd3 O011 97.25(15) . . ?
N12 Cd3 O011 101.64(16) . . ?
N4 Cd3 O5 91.65(15) . . ?
O6 Cd3 O5 54.61(15) . . ?
N12 Cd3 O5 152.91(16) . . ?
O011 Cd3 O5 91.07(17) . . ?
N4 Cd3 C070 118.52(18) . . ?
O6 Cd3 C070 27.45(17) . . ?
N12 Cd3 C070 126.88(18) . . ?
O011 Cd3 C070 93.58(17) . . ?
O5 Cd3 C070 27.20(16) . . ?
O13 S1 C43 104.8(4) . . ?
O13 S1 C44 107.3(4) . . ?
C43 S1 C44 98.3(4) . . ?
O12 S2 C45 105.4(4) . . ?
O12 S2 C46 107.4(4) . . ?
C45 S2 C46 96.7(4) . . ?
O14 S3 C48 105.1(4) . . ?
O14 S3 C47 106.8(3) . . ?
C48 S3 C47 98.1(4) . . ?
O16A S4A C54 106.0(3) . . ?
O16A S4A C53 105.5(3) . . ?
C54 S4A C53 98.3(3) . . ?
O16B S4B C53 109(2) . . ?
O16B S4B C54 102.2(19) . . ?
C53 S4B C54 93.5(9) . . ?
O011 S5 C51 107.7(3) . . ?
O011 S5 C52 106.5(3) . . ?
C51 S5 C52 98.4(3) . . ?
O15 S6A C49 105.6(4) . . ?
O15 S6A C50 107.2(4) . . ?
C49 S6A C50 87.5(5) . . ?
O15 S6B C49 132.5(18) . . ?
O15 S6B C50 124.2(17) . . ?
C49 S6B C50 88.8(12) . . ?
S6A C49 H49A 109.5 . . ?
S6A C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
S6A C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S6A C50 H50A 109.5 . . ?
S6A C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
S6A C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.750
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.144


# start Validation Reply Form
_vrf_PLAT220_3                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio 
RESPONSE: Due to disorder DMSO
;
_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O21 Check 
RESPONSE: due to disordered O21
;
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: due to data collection and instrumental error.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2-Cl
_database_code_depnum_ccdc_archive 'CCDC 1823598'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H39 Cl3 Co N16 O7 Zn3, C48 H40 Cl3 Co N16 O7 Zn3, 5(C3 H7 N O)'
_chemical_formula_sum            'C111 H115 Cl6 Co2 N37 O19 Zn6'
_chemical_formula_weight         2994.17

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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 '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                   15.1412(13)
_cell_length_b                   17.3711(15)
_cell_length_c                   25.697(2)
_cell_angle_alpha                79.384(2)
_cell_angle_beta                 84.626(3)
_cell_angle_gamma                86.773(3)
_cell_volume                     6608.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    33064
_cell_measurement_theta_min      2.019
_cell_measurement_theta_max      28.398

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   0.735
_exptl_transmission_factor_max   0.773
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101758
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         28.398
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             33064
_reflns_number_gt                20728
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGx v2014.1'
_computing_publication_material  'WinGx v2014.1'
_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)+(0.0761P)²+19.8400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         33064
_refine_ls_number_parameters     1612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.070
_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
Zn1 Zn 0.70659(4) 0.37762(3) 0.22240(2) 0.01621(13) Uani 1 1 d . . . . .
Zn4 Zn 0.22809(4) 0.59367(3) 0.35992(2) 0.01651(13) Uani 1 1 d . . . . .
Zn5 Zn 0.25257(4) 1.10443(3) 0.26227(2) 0.01595(13) Uani 1 1 d . . . . .
Zn2 Zn 0.87782(4) 0.60765(3) 0.05454(2) 0.01733(13) Uani 1 1 d . . . . .
Zn6 Zn 0.11787(4) 0.88155(3) 0.44448(2) 0.01500(13) Uani 1 1 d . . . . .
Zn3 Zn 0.73789(5) 0.88443(3) 0.14642(2) 0.02460(15) Uani 1 1 d . . . . .
Co1 Co 0.70496(4) 0.62967(3) 0.19684(2) 0.01204(14) Uani 1 1 d . . . . .
Co2 Co 0.26354(4) 0.84854(3) 0.29899(2) 0.01105(14) Uani 1 1 d . . . . .
Cl4 Cl 0.22073(8) 1.20603(7) 0.20156(5) 0.0215(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73745(8) 0.27951(7) 0.28605(5) 0.0245(3) Uani 1 1 d . . . . .
Cl5 Cl -0.01609(8) 0.85982(8) 0.48702(5) 0.0259(3) Uani 1 1 d . . . . .
Cl6 Cl 0.11454(9) 0.51281(8) 0.39071(5) 0.0262(3) Uani 1 1 d . . . . .
Cl2 Cl 1.01731(9) 0.63381(8) 0.02259(6) 0.0309(3) Uani 1 1 d . . . . .
Cl3 Cl 0.83612(15) 0.98003(12) 0.12264(8) 0.0671(6) Uani 1 1 d . . . . .
O13 O 0.1891(2) 0.9340(2) 0.48979(14) 0.0220(8) Uani 1 1 d . . . . .
O8 O 0.3201(2) 1.00177(19) 0.38924(13) 0.0178(7) Uani 1 1 d . . . . .
O1 O 0.5359(2) 0.8111(2) 0.21737(15) 0.0240(8) Uani 1 1 d . . . . .
O7 O 0.4296(2) 0.66206(19) 0.28519(14) 0.0196(8) Uani 1 1 d . . . . .
O12 O 0.3312(2) 0.5121(2) 0.36820(14) 0.0230(8) Uani 1 1 d . . . . .
O6 O 0.2667(2) 1.0096(2) 0.16423(14) 0.0242(8) Uani 1 1 d . . . . .
O5 O 0.0435(2) 0.7294(2) 0.35288(14) 0.0219(8) Uani 1 1 d . . . . .
O3 O 0.6776(2) 0.4636(2) 0.32928(13) 0.0228(8) Uani 1 1 d . . . . .
O2 O 0.6598(2) 0.4919(2) 0.09317(14) 0.0234(8) Uani 1 1 d . . . . .
O17 O 0.2865(2) 1.14555(19) 0.32805(14) 0.0215(8) Uani 1 1 d . . . . .
H17A H 0.338195 1.163981 0.321594 0.032 Uiso 1 1 d R U . . .
H17B H 0.291881 1.107281 0.353812 0.032 Uiso 1 1 d R U . . .
O9 O 0.8175(2) 0.5648(2) -0.00064(14) 0.0269(9) Uani 1 1 d . . . . .
N16 N 0.1646(3) 0.8646(2) 0.25910(15) 0.0129(8) Uani 1 1 d . . . . .
O4 O 0.9314(2) 0.7447(2) 0.15892(15) 0.0263(8) Uani 1 1 d . . . . .
N9 N 0.7970(3) 0.6075(2) 0.24181(15) 0.0128(8) Uani 1 1 d . . . . .
N21 N 0.1891(3) 0.7812(2) 0.44023(15) 0.0139(8) Uani 1 1 d . . . . .
N23 N 0.3674(2) 0.8332(2) 0.33416(15) 0.0126(8) Uani 1 1 d . . . . .
N22 N 0.3114(3) 0.7525(2) 0.27399(15) 0.0135(8) Uani 1 1 d . . . . .
N8 N 0.6460(3) 0.5519(2) 0.25317(15) 0.0137(8) Uani 1 1 d . . . . .
N5 N 0.8116(3) 0.4396(2) 0.18975(16) 0.0153(8) Uani 1 1 d . . . . .
O16 O 0.6702(3) 0.6308(2) 0.37590(16) 0.0358(10) Uani 1 1 d . . . . .
N25 N 0.1524(3) 1.0405(2) 0.30111(16) 0.0147(8) Uani 1 1 d . . . . .
N26 N 0.1057(3) 0.9657(2) 0.38033(15) 0.0145(8) Uani 1 1 d . . . . .
N17 N 0.3145(2) 0.9243(2) 0.23762(15) 0.0131(8) Uani 1 1 d . . . . .
N15 N 0.1800(3) 0.7851(2) 0.34803(15) 0.0123(8) Uani 1 1 d . . . . .
N4 N 0.8720(3) 0.5178(2) 0.11572(15) 0.0151(8) Uani 1 1 d . . . . .
N24 N 0.2460(2) 0.9329(2) 0.33897(15) 0.0132(8) Uani 1 1 d . . . . .
O10 O 0.6815(3) 0.3395(2) 0.15450(15) 0.0315(9) Uani 1 1 d . . . . .
H10A H 0.639773 0.307225 0.161464 0.047 Uiso 1 1 d R U . . .
H10B H 0.726297 0.312597 0.144113 0.047 Uiso 1 1 d R U . . .
N20 N 0.2352(3) 0.6723(2) 0.40673(15) 0.0165(9) Uani 1 1 d . . . . .
N11 N 0.8079(3) 0.7077(2) 0.05972(16) 0.0195(9) Uani 1 1 d . . . . .
N27 N 0.2264(3) 0.6371(2) 0.28107(16) 0.0152(8) Uani 1 1 d . . . . .
N18 N 0.3684(3) 1.0465(2) 0.25018(16) 0.0164(9) Uani 1 1 d . . . . .
N6 N 0.7368(3) 0.8391(2) 0.22423(16) 0.0159(8) Uani 1 1 d . . . . .
N1 N 0.6560(3) 0.7227(2) 0.22507(15) 0.0145(8) Uani 1 1 d . . . . .
N2 N 0.6054(3) 0.6505(2) 0.15786(15) 0.0134(8) Uani 1 1 d . . . . .
N14 N 0.5901(3) 0.4379(2) 0.22927(16) 0.0153(8) Uani 1 1 d . . . . .
N19 N 0.4674(3) 0.9491(2) 0.24229(16) 0.0169(9) Uani 1 1 d . . . . .
H19A H 0.488939 0.903549 0.238113 0.020 Uiso 1 1 calc R U . . .
N3 N 0.7265(3) 0.5519(2) 0.15190(15) 0.0142(8) Uani 1 1 d . . . . .
N28 N 0.2328(3) 0.7218(2) 0.20499(15) 0.0161(8) Uani 1 1 d . . . . .
H28 H 0.246406 0.762582 0.181674 0.019 Uiso 1 1 calc R U . . .
N10 N 0.7950(3) 0.6939(2) 0.15406(15) 0.0155(8) Uani 1 1 d . . . . .
N7 N 0.7310(3) 0.7483(2) 0.29750(16) 0.0167(9) Uani 1 1 d . . . . .
H7 H 0.718737 0.705346 0.318914 0.020 Uiso 1 1 calc R U . . .
N30 N 0.2436(3) 1.0424(2) 0.51011(17) 0.0210(9) Uani 1 1 d . . . . .
O14 O 0.1514(3) 0.1978(2) 0.38470(16) 0.0384(10) Uani 1 1 d . . . . .
N13 N 0.4920(3) 0.5326(2) 0.24469(16) 0.0169(9) Uani 1 1 d . . . . .
H13 H 0.470849 0.576257 0.252747 0.020 Uiso 1 1 calc R U . . .
N12 N 0.7514(3) 0.8104(2) 0.09602(16) 0.0223(10) Uani 1 1 d . . . . .
C44 C 0.0922(3) 0.8238(3) 0.27712(18) 0.0132(9) Uani 1 1 d . . . . .
C27 C 0.8713(3) 0.6473(3) 0.22922(19) 0.0157(10) Uani 1 1 d . . . . .
N29 N 0.0633(3) 0.3002(3) 0.35020(19) 0.0286(11) Uani 1 1 d . . . . .
C23 C 0.7840(3) 0.5572(3) 0.28786(19) 0.0159(10) Uani 1 1 d . . . . .
C72 C 0.0694(3) 1.0701(3) 0.31757(19) 0.0154(10) Uani 1 1 d . . . . .
C77 C 0.0405(3) 1.0240(3) 0.36704(19) 0.0142(10) Uani 1 1 d . . . . .
C65 C 0.4251(3) 0.7751(3) 0.32467(18) 0.0138(9) Uani 1 1 d . . . . .
C71 C 0.1695(3) 0.9799(3) 0.34043(18) 0.0141(10) Uani 1 1 d . . . . .
C9 C 0.8959(3) 0.4080(3) 0.1766(2) 0.0164(10) Uani 1 1 d . . . . .
C57 C 0.2010(3) 0.7461(3) 0.39803(19) 0.0137(9) Uani 1 1 d . . . . .
C78 C 0.2602(3) 0.7041(3) 0.25371(19) 0.0153(10) Uani 1 1 d . . . . .
C1 C 0.5780(3) 0.7526(3) 0.2073(2) 0.0168(10) Uani 1 1 d . . . . .
C84 C 0.1787(3) 0.6631(3) 0.19833(19) 0.0169(10) Uani 1 1 d . . . . .
C79 C 0.1761(3) 0.6099(3) 0.24602(19) 0.0148(10) Uani 1 1 d . . . . .
C43 C 0.1009(3) 0.7735(3) 0.33045(19) 0.0152(10) Uani 1 1 d . . . . .
C48 C 0.1698(3) 0.9130(3) 0.21242(19) 0.0166(10) Uani 1 1 d . . . . .
C28 C 0.8704(3) 0.7009(3) 0.1766(2) 0.0180(10) Uani 1 1 d . . . . .
N31 N 0.4619(3) 0.8539(3) 0.57216(19) 0.0316(11) Uani 1 1 d . . . . .
C49 C 0.2554(3) 0.9546(3) 0.2012(2) 0.0178(10) Uani 1 1 d . . . . .
C69 C 0.3868(3) 0.8859(3) 0.36257(18) 0.0147(10) Uani 1 1 d . . . . .
C8 C 0.8025(3) 0.5028(3) 0.15215(18) 0.0133(9) Uani 1 1 d . . . . .
C70 C 0.3140(3) 0.9469(3) 0.36551(18) 0.0145(10) Uani 1 1 d . . . . .
C15 C 0.7049(3) 0.7700(3) 0.2482(2) 0.0177(10) Uani 1 1 d . . . . .
C64 C 0.3899(3) 0.7233(3) 0.29196(19) 0.0162(10) Uani 1 1 d . . . . .
N35 N 0.7597(3) 0.4647(3) -0.02951(19) 0.0351(12) Uani 1 1 d . . . . .
C58 C 0.2466(3) 0.6570(3) 0.46082(19) 0.0175(10) Uani 1 1 d . . . . .
C2 C 0.5460(3) 0.7060(3) 0.16971(19) 0.0161(10) Uani 1 1 d . . . . .
C80 C 0.1297(3) 0.5408(3) 0.2516(2) 0.0209(11) Uani 1 1 d . . . . .
H80 H 0.127626 0.503949 0.282860 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7808(3) 0.8069(3) 0.3077(2) 0.0197(11) Uani 1 1 d . . . . .
C50 C 0.3809(3) 0.9730(3) 0.24203(18) 0.0146(10) Uani 1 1 d . . . . .
C74 C -0.0629(3) 1.1491(3) 0.3210(2) 0.0228(11) Uani 1 1 d . . . . .
H74 H -0.099351 1.190417 0.305802 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9331(3) 0.4558(3) 0.13062(19) 0.0162(10) Uani 1 1 d . . . . .
C63 C 0.2183(3) 0.7251(3) 0.48150(19) 0.0163(10) Uani 1 1 d . . . . .
C29 C 0.7849(3) 0.7366(3) 0.1038(2) 0.0191(11) Uani 1 1 d . . . . .
C11 C 1.0249(3) 0.3250(3) 0.1783(2) 0.0229(11) Uani 1 1 d . . . . .
H11 H 1.057619 0.281436 0.194032 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7840(3) 0.8644(3) 0.2619(2) 0.0183(10) Uani 1 1 d . . . . .
C22 C 0.6966(3) 0.5185(3) 0.2936(2) 0.0173(10) Uani 1 1 d . . . . .
C24 C 0.8467(3) 0.5455(3) 0.3244(2) 0.0207(11) Uani 1 1 d . . . . .
H24 H 0.837577 0.511052 0.356489 0.025 Uiso 1 1 calc R U . . .
O11 O 0.8181(4) 0.2914(3) 0.09677(19) 0.0576(14) Uani 1 1 d . . . . .
C45 C 0.0201(3) 0.8316(3) 0.2471(2) 0.0210(11) Uani 1 1 d . . . . .
H45 H -0.030677 0.803846 0.259579 0.025 Uiso 1 1 calc R U . . .
N32 N 0.5610(3) 0.6210(3) 0.4429(2) 0.0367(12) Uani 1 1 d . . . . .
C73 C 0.0165(3) 1.1322(3) 0.2941(2) 0.0214(11) Uani 1 1 d . . . . .
H73 H 0.034321 1.161658 0.261167 0.026 Uiso 1 1 calc R U . . .
C36 C 0.5784(3) 0.5072(3) 0.24396(19) 0.0144(10) Uani 1 1 d . . . . .
C6 C 0.5880(3) 0.6015(3) 0.12570(19) 0.0177(10) Uani 1 1 d . . . . .
C12 C 1.0614(3) 0.3719(3) 0.1314(2) 0.0222(11) Uani 1 1 d . . . . .
H12 H 1.117391 0.358529 0.116782 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9424(3) 0.3420(3) 0.2013(2) 0.0226(11) Uani 1 1 d . . . . .
H10 H 0.918494 0.310709 0.232188 0.027 Uiso 1 1 calc R U . . .
C59 C 0.2773(3) 0.5902(3) 0.4934(2) 0.0190(11) Uani 1 1 d . . . . .
H59 H 0.295529 0.545218 0.479872 0.023 Uiso 1 1 calc R U . . .
N33 N 0.9088(3) 0.6363(3) 0.48527(19) 0.0309(11) Uani 1 1 d . . . . .
C60 C 0.2798(4) 0.5925(3) 0.5468(2) 0.0231(11) Uani 1 1 d . . . . .
H60 H 0.300228 0.548329 0.569516 0.028 Uiso 1 1 calc R U . . .
C76 C -0.0394(3) 1.0424(3) 0.3945(2) 0.0180(10) Uani 1 1 d . . . . .
H76 H -0.057855 1.013363 0.427489 0.022 Uiso 1 1 calc R U . . .
C62 C 0.2213(3) 0.7266(3) 0.5352(2) 0.0213(11) Uani 1 1 d . . . . .
H62 H 0.202987 0.771336 0.548942 0.026 Uiso 1 1 calc R U . . .
C68 C 0.4678(3) 0.8825(3) 0.3834(2) 0.0189(11) Uani 1 1 d . . . . .
H68 H 0.481780 0.919578 0.402943 0.023 Uiso 1 1 calc R U . . .
C75 C -0.0902(3) 1.1055(3) 0.3708(2) 0.0207(11) Uani 1 1 d . . . . .
H75 H -0.143710 1.119349 0.388292 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6619(3) 0.5420(3) 0.12109(19) 0.0175(10) Uani 1 1 d . . . . .
C036 C 0.1962(3) 1.0071(3) 0.48193(19) 0.0192(11) Uani 1 1 d . . . . .
H036 H 0.166422 1.037621 0.454849 0.023 Uiso 1 1 calc R U . . .
C61 C 0.2522(3) 0.6603(3) 0.5673(2) 0.0223(11) Uani 1 1 d . . . . .
H61 H 0.254839 0.660412 0.603350 0.027 Uiso 1 1 calc R U . . .
O038 O 0.7645(3) 0.6708(3) 0.5095(2) 0.0564(14) Uani 1 1 d . . . . .
C83 C 0.1334(4) 0.6534(3) 0.1556(2) 0.0237(12) Uani 1 1 d . . . . .
H83 H 0.133913 0.690659 0.124527 0.028 Uiso 1 1 calc R U . . .
C81 C 0.0869(4) 0.5301(3) 0.2081(2) 0.0246(12) Uani 1 1 d . . . . .
H81 H 0.056890 0.484204 0.210185 0.030 Uiso 1 1 calc R U . . .
C47 C 0.1000(3) 0.9224(3) 0.1807(2) 0.0224(11) Uani 1 1 d . . . . .
H47 H 0.103801 0.956040 0.147980 0.027 Uiso 1 1 calc R U . . .
N34 N 0.3847(3) 0.3875(3) 0.37319(19) 0.0289(11) Uani 1 1 d . . . . .
C46 C 0.0244(4) 0.8811(3) 0.1982(2) 0.0258(12) Uani 1 1 d . . . . .
H46 H -0.023269 0.886453 0.177312 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0153(3) 0.4375(3) 0.1068(2) 0.0192(11) Uani 1 1 d . . . . .
H13A H 1.038762 0.468101 0.075496 0.023 Uiso 1 1 calc R U . . .
C25 C 0.9237(4) 0.5867(3) 0.3117(2) 0.0260(12) Uani 1 1 d . . . . .
H25 H 0.967331 0.579619 0.335516 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4647(3) 0.7148(3) 0.1486(2) 0.0232(11) Uani 1 1 d . . . . .
H3 H 0.423226 0.753229 0.156794 0.028 Uiso 1 1 calc R U . . .
C66 C 0.5073(3) 0.7682(3) 0.3444(2) 0.0196(11) Uani 1 1 d . . . . .
H66 H 0.547880 0.728314 0.337545 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4442(3) 0.4761(3) 0.2303(2) 0.0175(10) Uani 1 1 d . . . . .
C42 C 0.5061(3) 0.4162(3) 0.22097(19) 0.0170(10) Uani 1 1 d . . . . .
C56 C 0.5153(3) 1.0107(3) 0.2504(2) 0.0190(11) Uani 1 1 d . . . . .
C26 C 0.9367(3) 0.6385(3) 0.2639(2) 0.0212(11) Uani 1 1 d . . . . .
H26 H 0.988271 0.666492 0.255434 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8676(4) 0.9417(3) 0.3046(2) 0.0283(13) Uani 1 1 d . . . . .
H19 H 0.896190 0.987697 0.304650 0.034 Uiso 1 1 calc R U . . .
C67 C 0.5281(3) 0.8218(3) 0.3744(2) 0.0227(11) Uani 1 1 d . . . . .
H67 H 0.582779 0.817425 0.388742 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8273(3) 0.9331(3) 0.2602(2) 0.0245(12) Uani 1 1 d . . . . .
H20 H 0.829201 0.972170 0.230040 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8230(4) 0.8142(3) 0.3527(2) 0.0259(12) Uani 1 1 d . . . . .
H17 H 0.821902 0.775190 0.382770 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3539(3) 0.4713(3) 0.2251(2) 0.0216(11) Uani 1 1 d . . . . .
H38 H 0.313318 0.511718 0.230872 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7897(4) 0.7686(3) 0.0185(2) 0.0252(12) Uani 1 1 d . . . . .
N36 N 0.9043(4) 0.1883(3) 0.1336(2) 0.0416(13) Uani 1 1 d . . . . .
C4 C 0.4460(4) 0.6653(3) 0.1151(2) 0.0298(13) Uani 1 1 d . . . . .
H4 H 0.391910 0.671103 0.100151 0.036 Uiso 1 1 calc R U . . .
C55 C 0.6042(3) 1.0181(3) 0.2546(2) 0.0250(12) Uani 1 1 d . . . . .
H55 H 0.644891 0.976206 0.253059 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5077(4) 0.6067(3) 0.1034(2) 0.0275(12) Uani 1 1 d . . . . .
H5 H 0.495199 0.572453 0.081390 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4526(3) 1.0718(3) 0.2546(2) 0.0173(10) Uani 1 1 d . . . . .
C41 C 0.4780(3) 0.3491(3) 0.2056(2) 0.0227(11) Uani 1 1 d . . . . .
H41 H 0.518364 0.308952 0.198851 0.027 Uiso 1 1 calc R U . . .
C82 C 0.0875(4) 0.5855(3) 0.1617(2) 0.0263(12) Uani 1 1 d . . . . .
H82 H 0.056220 0.576677 0.134042 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3278(4) 0.4039(3) 0.2108(2) 0.0266(12) Uani 1 1 d . . . . .
H39 H 0.267821 0.397995 0.207978 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3888(4) 0.3442(3) 0.2007(2) 0.0262(12) Uani 1 1 d . . . . .
H40 H 0.368810 0.300074 0.190337 0.031 Uiso 1 1 calc R U . . .
C103 C 0.0807(4) 0.2361(3) 0.3841(2) 0.0281(13) Uani 1 1 d . . . . .
H103 H 0.035605 0.217996 0.409810 0.034 Uiso 1 1 calc R U . . .
C52 C 0.4790(3) 1.1451(3) 0.2608(2) 0.0235(12) Uani 1 1 d . . . . .
H52 H 0.438257 1.186710 0.262928 0.028 Uiso 1 1 calc R U . . .
O043 O 0.5281(4) 0.8862(5) 0.4897(2) 0.091(2) Uani 1 1 d . . . . .
C54 C 0.6306(4) 1.0900(3) 0.2613(2) 0.0304(13) Uani 1 1 d . . . . .
H54 H 0.690175 1.097111 0.264287 0.037 Uiso 1 1 calc R U . . .
C111 C 0.8016(4) 0.4942(3) 0.0042(2) 0.0254(12) Uani 1 1 d . . . . .
H111 H 0.820677 0.460117 0.033729 0.031 Uiso 1 1 calc R U . . .
C122 C 0.2498(4) 1.1272(3) 0.4995(2) 0.0290(13) Uani 1 1 d . . . . .
H12A H 0.287018 1.142344 0.523868 0.043 Uiso 1 1 calc R U . . .
H12B H 0.274865 1.143959 0.463754 0.043 Uiso 1 1 calc R U . . .
H12C H 0.191612 1.151308 0.503925 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7537(4) 0.8322(3) 0.0408(2) 0.0293(13) Uani 1 1 d . . . . .
C048 C 0.3201(4) 0.4438(4) 0.3755(2) 0.0301(13) Uani 1 1 d . . . . .
H048 H 0.262101 0.427650 0.383356 0.036 Uiso 1 1 calc R U . . .
C117 C 0.6408(4) 0.6407(4) 0.4197(3) 0.0367(15) Uani 1 1 d . . . . .
H117 H 0.677366 0.664114 0.438856 0.044 Uiso 1 1 calc R U . . .
C121 C 0.2928(4) 0.9991(3) 0.5525(2) 0.0330(14) Uani 1 1 d . . . . .
H12D H 0.322986 1.034981 0.568273 0.050 Uiso 1 1 calc R U . . .
H12E H 0.252518 0.969919 0.579035 0.050 Uiso 1 1 calc R U . . .
H12F H 0.335430 0.963600 0.538441 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8028(4) 0.7741(3) -0.0363(2) 0.0317(14) Uani 1 1 d . . . . .
H34 H 0.825668 0.731589 -0.051352 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8663(4) 0.8828(3) 0.3496(2) 0.0305(13) Uani 1 1 d . . . . .
H18 H 0.895629 0.890043 0.378422 0.037 Uiso 1 1 calc R U . . .
C53 C 0.5688(4) 1.1526(3) 0.2635(2) 0.0287(13) Uani 1 1 d . . . . .
H53 H 0.588858 1.200896 0.266891 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7464(5) 0.9083(4) -0.0449(2) 0.0430(17) Uani 1 1 d . . . . .
H32 H 0.732409 0.955130 -0.067126 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7323(5) 0.9039(3) 0.0095(2) 0.0396(16) Uani 1 1 d . . . . .
H31 H 0.709625 0.946593 0.024346 0.048 Uiso 1 1 calc R U . . .
C104 C 0.1297(5) 0.3299(4) 0.3077(3) 0.0443(17) Uani 1 1 d . . . . .
H10L H 0.106674 0.376868 0.286642 0.066 Uiso 1 1 calc R U . . .
H10M H 0.182201 0.341254 0.322719 0.066 Uiso 1 1 calc R U . . .
H10N H 0.144224 0.291125 0.285706 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7810(4) 0.8445(4) -0.0675(2) 0.0383(16) Uani 1 1 d . . . . .
H33 H 0.789357 0.849822 -0.104293 0.046 Uiso 1 1 calc R U . . .
C118 C 0.5172(4) 0.9011(4) 0.5948(3) 0.0367(15) Uani 1 1 d . . . . .
H11J H 0.501035 0.895611 0.632275 0.055 Uiso 1 1 calc R U . . .
H11K H 0.578210 0.884299 0.588895 0.055 Uiso 1 1 calc R U . . .
H11L H 0.509333 0.955052 0.578341 0.055 Uiso 1 1 calc R U . . .
C113 C 1.0021(4) 0.6456(4) 0.4899(3) 0.0376(15) Uani 1 1 d . . . . .
H11P H 1.037269 0.610778 0.470487 0.056 Uiso 1 1 calc R U . . .
H11Q H 1.017084 0.698735 0.475528 0.056 Uiso 1 1 calc R U . . .
H11R H 1.013896 0.633434 0.526606 0.056 Uiso 1 1 calc R U . . .
C105 C -0.0214(4) 0.3426(4) 0.3548(3) 0.0425(16) Uani 1 1 d . . . . .
H10O H -0.022558 0.387752 0.326873 0.064 Uiso 1 1 calc R U . . .
H10P H -0.068291 0.309105 0.351820 0.064 Uiso 1 1 calc R U . . .
H10Q H -0.029551 0.359173 0.388594 0.064 Uiso 1 1 calc R U . . .
C04M C 0.4774(4) 0.4052(3) 0.3603(2) 0.0331(14) Uani 1 1 d . . . . .
H04A H 0.512370 0.357246 0.360811 0.050 Uiso 1 1 calc R U . . .
H04B H 0.484857 0.437049 0.325595 0.050 Uiso 1 1 calc R U . . .
H04C H 0.496481 0.432967 0.386036 0.050 Uiso 1 1 calc R U . . .
C119 C 0.3954(4) 0.8090(4) 0.6082(3) 0.0436(16) Uani 1 1 d . . . . .
H11M H 0.398828 0.818328 0.643607 0.065 Uiso 1 1 calc R U . . .
H11N H 0.337314 0.824915 0.597060 0.065 Uiso 1 1 calc R U . . .
H11O H 0.406164 0.754142 0.607618 0.065 Uiso 1 1 calc R U . . .
C109 C 0.7413(5) 0.3816(4) -0.0209(3) 0.0483(18) Uani 1 1 d . . . . .
H10C H 0.710380 0.371240 -0.049682 0.073 Uiso 1 1 calc R U . . .
H10D H 0.796211 0.351098 -0.019335 0.073 Uiso 1 1 calc R U . . .
H10E H 0.705281 0.367724 0.011919 0.073 Uiso 1 1 calc R U . . .
C120 C 0.4712(5) 0.8516(5) 0.5213(3) 0.057(2) Uani 1 1 d . . . . .
H120 H 0.432283 0.821736 0.508286 0.068 Uiso 1 1 calc R U . . .
C108 C 0.8889(5) 0.2530(4) 0.0988(3) 0.0414(16) Uani 1 1 d . . . . .
H108 H 0.935374 0.270878 0.073963 0.050 Uiso 1 1 calc R U . . .
C116 C 0.5007(5) 0.5843(5) 0.4168(3) 0.057(2) Uani 1 1 d . . . . .
H11D H 0.446840 0.574470 0.439458 0.085 Uiso 1 1 calc R U . . .
H11E H 0.487531 0.618054 0.384265 0.085 Uiso 1 1 calc R U . . .
H11F H 0.526962 0.535561 0.409204 0.085 Uiso 1 1 calc R U . . .
C107 C 0.8367(5) 0.1606(4) 0.1751(3) 0.060(2) Uani 1 1 d . . . . .
H10R H 0.858163 0.113481 0.196738 0.090 Uiso 1 1 calc R U . . .
H10S H 0.822505 0.199982 0.196700 0.090 Uiso 1 1 calc R U . . .
H10T H 0.784451 0.150071 0.159579 0.090 Uiso 1 1 calc R U . . .
C114 C 0.8458(5) 0.6781(4) 0.5087(3) 0.0471(17) Uani 1 1 d . . . . .
H114 H 0.864380 0.716161 0.525908 0.056 Uiso 1 1 calc R U . . .
C04U C 0.3638(4) 0.3045(3) 0.3817(3) 0.0407(16) Uani 1 1 d . . . . .
H04D H 0.417729 0.273263 0.378625 0.061 Uiso 1 1 calc R U . . .
H04E H 0.334302 0.289562 0.416575 0.061 Uiso 1 1 calc R U . . .
H04F H 0.325718 0.296384 0.355557 0.061 Uiso 1 1 calc R U . . .
C110 C 0.7296(5) 0.5111(5) -0.0769(3) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.700790 0.478451 -0.095906 0.092 Uiso 1 1 calc R U . . .
H11B H 0.688465 0.551544 -0.067738 0.092 Uiso 1 1 calc R U . . .
H11C H 0.779435 0.534469 -0.098799 0.092 Uiso 1 1 calc R U . . .
C106 C 0.9893(5) 0.1460(4) 0.1324(4) 0.064(2) Uani 1 1 d . . . . .
H10U H 0.987889 0.101012 0.160384 0.096 Uiso 1 1 calc R U . . .
H10V H 1.001513 0.129350 0.098734 0.096 Uiso 1 1 calc R U . . .
H10W H 1.034869 0.179661 0.137202 0.096 Uiso 1 1 calc R U . . .
C115 C 0.5297(7) 0.6399(5) 0.4944(3) 0.077(3) Uani 1 1 d . . . . .
H11G H 0.471001 0.621048 0.504546 0.115 Uiso 1 1 calc R U . . .
H11H H 0.568945 0.615455 0.520421 0.115 Uiso 1 1 calc R U . . .
H11I H 0.528279 0.695692 0.492374 0.115 Uiso 1 1 calc R U . . .
C112 C 0.8825(5) 0.5737(5) 0.4610(3) 0.066(2) Uani 1 1 d . . . . .
H11S H 0.934280 0.548759 0.445803 0.099 Uiso 1 1 calc R U . . .
H11T H 0.851494 0.535947 0.487432 0.099 Uiso 1 1 calc R U . . .
H11U H 0.844196 0.594575 0.433637 0.099 Uiso 1 1 calc R U . . .
O15A O 0.6201(4) 0.9345(4) 0.1306(3) 0.0398(15) Uiso 0.689(8) 1 d . . P A 1
O15B O 0.6580(11) 0.9992(8) 0.1234(6) 0.0398(15) Uiso 0.311(8) 1 d . . P A 2
C100 C 0.6045(7) 0.9810(7) 0.1262(4) 0.068(2) Uiso 1 1 d . . . . .
N100 N 0.5063(8) 1.0202(7) 0.1093(5) 0.137(4) Uiso 1 1 d . . . . .
C102 C 0.4689(12) 1.1037(10) 0.1135(7) 0.185(7) Uiso 1 1 d . . . . .
H10F H 0.510026 1.129999 0.129705 0.277 Uiso 1 1 calc R U . . .
H10G H 0.460199 1.132507 0.078585 0.277 Uiso 1 1 calc R U . . .
H10H H 0.413138 1.100418 0.134756 0.277 Uiso 1 1 calc R U . . .
C101 C 0.4584(11) 0.9580(10) 0.0849(7) 0.179(7) Uiso 1 1 d . . . . .
H10I H 0.494882 0.910718 0.086858 0.269 Uiso 1 1 calc R U . . .
H10J H 0.402205 0.946810 0.104650 0.269 Uiso 1 1 calc R U . . .
H10K H 0.449265 0.978899 0.048479 0.269 Uiso 1 1 calc R 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
Zn1 N5 2.000(4) . ?
Zn1 N14 2.009(4) . ?
Zn1 O10 2.051(4) . ?
Zn1 Cl1 2.1967(13) . ?
Zn4 N20 1.992(4) . ?
Zn4 N27 2.030(4) . ?
Zn4 O12 2.048(3) . ?
Zn4 Cl6 2.2721(14) . ?
Zn5 N18 2.000(4) . ?
Zn5 N25 2.007(4) . ?
Zn5 O17 2.069(3) . ?
Zn5 Cl4 2.1935(13) . ?
Zn2 N4 2.000(4) . ?
Zn2 N11 2.003(4) . ?
Zn2 O9 2.027(4) . ?
Zn2 Cl2 2.2332(15) . ?
Zn6 N26 2.007(4) . ?
Zn6 N21 2.012(4) . ?
Zn6 O13 2.021(3) . ?
Zn6 Cl5 2.2294(14) . ?
Zn3 N12 1.977(4) . ?
Zn3 O15A 1.984(7) . ?
Zn3 N6 2.008(4) . ?
Zn3 Cl3 2.253(2) . ?
Zn3 O15B 2.283(14) . ?
Zn3 C100 2.580(10) . ?
Co1 N2 1.869(4) . ?
Co1 N9 1.872(4) . ?
Co1 N3 1.929(4) . ?
Co1 N10 1.937(4) . ?
Co1 N1 1.971(4) . ?
Co1 N8 1.973(4) . ?
Co2 N23 1.868(4) . ?
Co2 N16 1.873(4) . ?
Co2 N24 1.932(4) . ?
Co2 N15 1.936(4) . ?
Co2 N22 1.973(4) . ?
Co2 N17 1.984(4) . ?
O13 C036 1.257(6) . ?
O8 C70 1.234(6) . ?
O1 C1 1.224(5) . ?
O7 C64 1.225(5) . ?
O12 C048 1.186(7) . ?
O6 C49 1.223(6) . ?
O5 C43 1.222(6) . ?
O3 C22 1.222(6) . ?
O2 C7 1.230(6) . ?
O17 H17A 0.8533 . ?
O17 H17B 0.8537 . ?
O9 C111 1.245(6) . ?
N16 C48 1.330(6) . ?
N16 C44 1.338(6) . ?
O4 C28 1.230(6) . ?
N9 C27 1.336(6) . ?
N9 C23 1.341(6) . ?
N21 C57 1.333(6) . ?
N21 C63 1.389(6) . ?
N23 C69 1.332(6) . ?
N23 C65 1.339(6) . ?
N22 C64 1.353(6) . ?
N22 C78 1.374(6) . ?
N8 C22 1.370(6) . ?
N8 C36 1.381(6) . ?
N5 C8 1.333(6) . ?
N5 C9 1.398(6) . ?
O16 C117 1.209(7) . ?
N25 C71 1.350(6) . ?
N25 C72 1.389(6) . ?
N26 C71 1.339(6) . ?
N26 C77 1.392(6) . ?
N17 C49 1.371(6) . ?
N17 C50 1.375(6) . ?
N15 C43 1.357(6) . ?
N15 C57 1.394(6) . ?
N4 C8 1.345(6) . ?
N4 C14 1.402(6) . ?
N24 C70 1.343(6) . ?
N24 C71 1.381(6) . ?
O10 H10A 0.8526 . ?
O10 H10B 0.8526 . ?
N20 C57 1.343(6) . ?
N20 C58 1.391(6) . ?
N11 C29 1.331(6) . ?
N11 C35 1.388(6) . ?
N27 C78 1.345(6) . ?
N27 C79 1.394(6) . ?
N18 C50 1.333(6) . ?
N18 C51 1.393(6) . ?
N6 C15 1.338(6) . ?
N6 C21 1.400(6) . ?
N1 C1 1.348(6) . ?
N1 C15 1.382(6) . ?
N2 C2 1.338(6) . ?
N2 C6 1.343(6) . ?
N14 C36 1.325(6) . ?
N14 C42 1.393(6) . ?
N19 C50 1.352(6) . ?
N19 C56 1.383(6) . ?
N19 H19A 0.8600 . ?
N3 C7 1.351(6) . ?
N3 C8 1.393(6) . ?
N28 C78 1.332(6) . ?
N28 C84 1.388(6) . ?
N28 H28 0.8600 . ?
N10 C28 1.348(6) . ?
N10 C29 1.382(6) . ?
N7 C15 1.343(6) . ?
N7 C16 1.376(6) . ?
N7 H7 0.8600 . ?
N30 C036 1.314(6) . ?
N30 C121 1.447(7) . ?
N30 C122 1.456(7) . ?
O14 C103 1.227(7) . ?
N13 C36 1.356(6) . ?
N13 C37 1.374(6) . ?
N13 H13 0.8600 . ?
N12 C29 1.338(6) . ?
N12 C30 1.396(7) . ?
C44 C45 1.380(7) . ?
C44 C43 1.497(6) . ?
C27 C26 1.377(7) . ?
C27 C28 1.495(7) . ?
N29 C103 1.312(7) . ?
N29 C105 1.449(7) . ?
N29 C104 1.454(8) . ?
C23 C24 1.378(7) . ?
C23 C22 1.500(7) . ?
C72 C73 1.387(7) . ?
C72 C77 1.417(7) . ?
C77 C76 1.395(6) . ?
C65 C66 1.378(7) . ?
C65 C64 1.489(7) . ?
C9 C10 1.392(7) . ?
C9 C14 1.403(7) . ?
C1 C2 1.497(7) . ?
C84 C83 1.389(7) . ?
C84 C79 1.392(7) . ?
C79 C80 1.402(7) . ?
C48 C47 1.379(7) . ?
C48 C49 1.498(7) . ?
N31 C120 1.308(8) . ?
N31 C118 1.433(7) . ?
N31 C119 1.459(8) . ?
C69 C68 1.378(7) . ?
C69 C70 1.493(6) . ?
N35 C111 1.311(7) . ?
N35 C110 1.428(8) . ?
N35 C109 1.458(8) . ?
C58 C59 1.385(6) . ?
C58 C63 1.414(7) . ?
C2 C3 1.382(7) . ?
C80 C81 1.387(7) . ?
C80 H80 0.9300 . ?
C16 C21 1.396(7) . ?
C16 C17 1.400(7) . ?
C74 C73 1.375(7) . ?
C74 C75 1.400(7) . ?
C74 H74 0.9300 . ?
C14 C13 1.383(7) . ?
C63 C62 1.389(7) . ?
C11 C10 1.372(7) . ?
C11 C12 1.408(7) . ?
C11 H11 0.9300 . ?
C21 C20 1.387(7) . ?
C24 C25 1.384(7) . ?
C24 H24 0.9300 . ?
O11 C108 1.231(8) . ?
C45 C46 1.384(7) . ?
C45 H45 0.9300 . ?
N32 C117 1.330(8) . ?
N32 C116 1.425(8) . ?
N32 C115 1.453(8) . ?
C73 H73 0.9300 . ?
C6 C5 1.383(7) . ?
C6 C7 1.492(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C59 C60 1.385(7) . ?
C59 H59 0.9300 . ?
N33 C114 1.331(8) . ?
N33 C112 1.440(8) . ?
N33 C113 1.450(8) . ?
C60 C61 1.406(7) . ?
C60 H60 0.9300 . ?
C76 C75 1.383(7) . ?
C76 H76 0.9300 . ?
C62 C61 1.374(7) . ?
C62 H62 0.9300 . ?
C68 C67 1.393(7) . ?
C68 H68 0.9300 . ?
C75 H75 0.9300 . ?
C036 H036 0.9300 . ?
C61 H61 0.9300 . ?
O038 C114 1.242(8) . ?
C83 C82 1.378(7) . ?
C83 H83 0.9300 . ?
C81 C82 1.388(8) . ?
C81 H81 0.9300 . ?
C47 C46 1.380(7) . ?
C47 H47 0.9300 . ?
N34 C048 1.347(7) . ?
N34 C04M 1.449(7) . ?
N34 C04U 1.466(7) . ?
C46 H46 0.9300 . ?
C13 H13A 0.9300 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C66 C67 1.382(7) . ?
C66 H66 0.9300 . ?
C37 C38 1.395(7) . ?
C37 C42 1.399(6) . ?
C42 C41 1.398(7) . ?
C56 C55 1.376(7) . ?
C56 C51 1.396(7) . ?
C26 H26 0.9300 . ?
C19 C20 1.380(8) . ?
C19 C18 1.394(8) . ?
C19 H19 0.9300 . ?
C67 H67 0.9300 . ?
C20 H20 0.9300 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C38 C39 1.379(7) . ?
C38 H38 0.9300 . ?
C35 C34 1.389(7) . ?
C35 C30 1.398(7) . ?
N36 C108 1.326(8) . ?
N36 C107 1.442(8) . ?
N36 C106 1.446(9) . ?
C4 C5 1.397(7) . ?
C4 H4 0.9300 . ?
C55 C54 1.378(8) . ?
C55 H55 0.9300 . ?
C5 H5 0.9300 . ?
C51 C52 1.396(7) . ?
C41 C40 1.378(7) . ?
C41 H41 0.9300 . ?
C82 H82 0.9300 . ?
C39 C40 1.394(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C103 H103 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52 0.9300 . ?
O043 C120 1.229(9) . ?
C54 C53 1.399(8) . ?
C54 H54 0.9300 . ?
C111 H111 0.9300 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C30 C31 1.394(7) . ?
C048 H048 0.9300 . ?
C117 H117 0.9300 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
C121 H12F 0.9600 . ?
C34 C33 1.376(8) . ?
C34 H34 0.9300 . ?
C18 H18 0.9300 . ?
C53 H53 0.9300 . ?
C32 C31 1.382(8) . ?
C32 C33 1.398(8) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C104 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C33 H33 0.9300 . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C118 H11L 0.9600 . ?
C113 H11P 0.9600 . ?
C113 H11Q 0.9600 . ?
C113 H11R 0.9600 . ?
C105 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C105 H10Q 0.9600 . ?
C04M H04A 0.9600 . ?
C04M H04B 0.9600 . ?
C04M H04C 0.9600 . ?
C119 H11M 0.9600 . ?
C119 H11N 0.9600 . ?
C119 H11O 0.9600 . ?
C109 H10C 0.9600 . ?
C109 H10D 0.9600 . ?
C109 H10E 0.9600 . ?
C120 H120 0.9300 . ?
C108 H108 0.9300 . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C107 H10R 0.9600 . ?
C107 H10S 0.9600 . ?
C107 H10T 0.9600 . ?
C114 H114 0.9300 . ?
C04U H04D 0.9600 . ?
C04U H04E 0.9600 . ?
C04U H04F 0.9600 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C106 H10U 0.9600 . ?
C106 H10V 0.9600 . ?
C106 H10W 0.9600 . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C112 H11S 0.9600 . ?
C112 H11T 0.9600 . ?
C112 H11U 0.9600 . ?
O15A C100 0.818(10) . ?
O15B C100 0.878(15) . ?
C100 N100 1.662(14) . ?
N100 C102 1.545(17) . ?
N100 C101 1.584(18) . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C101 H10J 0.9600 . ?
C101 H10K 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
N5 Zn1 N14 116.61(15) . . ?
N5 Zn1 O10 95.72(16) . . ?
N14 Zn1 O10 95.05(16) . . ?
N5 Zn1 Cl1 114.10(12) . . ?
N14 Zn1 Cl1 118.77(12) . . ?
O10 Zn1 Cl1 111.77(12) . . ?
N20 Zn4 N27 115.99(16) . . ?
N20 Zn4 O12 111.29(16) . . ?
N27 Zn4 O12 106.94(15) . . ?
N20 Zn4 Cl6 110.57(12) . . ?
N27 Zn4 Cl6 112.06(12) . . ?
O12 Zn4 Cl6 98.54(12) . . ?
N18 Zn5 N25 116.48(15) . . ?
N18 Zn5 O17 95.46(15) . . ?
N25 Zn5 O17 95.31(15) . . ?
N18 Zn5 Cl4 116.96(12) . . ?
N25 Zn5 Cl4 118.30(12) . . ?
O17 Zn5 Cl4 107.96(10) . . ?
N4 Zn2 N11 120.24(16) . . ?
N4 Zn2 O9 101.90(16) . . ?
N11 Zn2 O9 102.85(16) . . ?
N4 Zn2 Cl2 112.20(12) . . ?
N11 Zn2 Cl2 109.86(13) . . ?
O9 Zn2 Cl2 108.44(12) . . ?
N26 Zn6 N21 121.74(16) . . ?
N26 Zn6 O13 102.21(15) . . ?
N21 Zn6 O13 102.60(15) . . ?
N26 Zn6 Cl5 108.76(12) . . ?
N21 Zn6 Cl5 112.07(12) . . ?
O13 Zn6 Cl5 108.02(11) . . ?
N12 Zn3 O15A 100.6(2) . . ?
N12 Zn3 N6 117.50(16) . . ?
O15A Zn3 N6 109.7(2) . . ?
N12 Zn3 Cl3 110.68(15) . . ?
O15A Zn3 Cl3 106.0(2) . . ?
N6 Zn3 Cl3 111.24(13) . . ?
N12 Zn3 O15B 118.2(4) . . ?
N6 Zn3 O15B 117.1(4) . . ?
Cl3 Zn3 O15B 73.0(4) . . ?
N12 Zn3 C100 110.4(3) . . ?
O15A Zn3 C100 14.2(3) . . ?
N6 Zn3 C100 111.8(2) . . ?
Cl3 Zn3 C100 92.5(3) . . ?
O15B Zn3 C100 19.6(4) . . ?
N2 Co1 N9 174.44(17) . . ?
N2 Co1 N3 80.38(16) . . ?
N9 Co1 N3 102.70(16) . . ?
N2 Co1 N10 103.89(17) . . ?
N9 Co1 N10 80.83(17) . . ?
N3 Co1 N10 90.35(16) . . ?
N2 Co1 N1 81.55(16) . . ?
N9 Co1 N1 95.72(16) . . ?
N3 Co1 N1 161.23(16) . . ?
N10 Co1 N1 89.05(16) . . ?
N2 Co1 N8 94.21(16) . . ?
N9 Co1 N8 81.22(16) . . ?
N3 Co1 N8 90.37(16) . . ?
N10 Co1 N8 161.75(17) . . ?
N1 Co1 N8 96.01(16) . . ?
N23 Co2 N16 175.87(16) . . ?
N23 Co2 N24 80.78(16) . . ?
N16 Co2 N24 101.45(16) . . ?
N23 Co2 N15 102.80(16) . . ?
N16 Co2 N15 80.70(16) . . ?
N24 Co2 N15 91.44(16) . . ?
N23 Co2 N22 81.20(16) . . ?
N16 Co2 N22 96.79(16) . . ?
N24 Co2 N22 161.52(16) . . ?
N15 Co2 N22 88.63(16) . . ?
N23 Co2 N17 95.06(16) . . ?
N16 Co2 N17 81.56(16) . . ?
N24 Co2 N17 88.75(16) . . ?
N15 Co2 N17 161.93(16) . . ?
N22 Co2 N17 96.84(16) . . ?
C036 O13 Zn6 122.1(3) . . ?
C048 O12 Zn4 122.3(4) . . ?
Zn5 O17 H17A 109.3 . . ?
Zn5 O17 H17B 109.7 . . ?
H17A O17 H17B 104.3 . . ?
C111 O9 Zn2 122.4(4) . . ?
C48 N16 C44 121.8(4) . . ?
C48 N16 Co2 119.2(3) . . ?
C44 N16 Co2 118.9(3) . . ?
C27 N9 C23 121.6(4) . . ?
C27 N9 Co1 118.9(3) . . ?
C23 N9 Co1 119.3(3) . . ?
C57 N21 C63 104.1(4) . . ?
C57 N21 Zn6 125.9(3) . . ?
C63 N21 Zn6 128.5(3) . . ?
C69 N23 C65 121.9(4) . . ?
C69 N23 Co2 118.9(3) . . ?
C65 N23 Co2 118.7(3) . . ?
C64 N22 C78 118.4(4) . . ?
C64 N22 Co2 115.7(3) . . ?
C78 N22 Co2 123.2(3) . . ?
C22 N8 C36 115.7(4) . . ?
C22 N8 Co1 115.8(3) . . ?
C36 N8 Co1 122.6(3) . . ?
C8 N5 C9 104.0(4) . . ?
C8 N5 Zn1 121.0(3) . . ?
C9 N5 Zn1 125.4(3) . . ?
C71 N25 C72 103.9(4) . . ?
C71 N25 Zn5 119.6(3) . . ?
C72 N25 Zn5 125.6(3) . . ?
C71 N26 C77 104.1(4) . . ?
C71 N26 Zn6 123.1(3) . . ?
C77 N26 Zn6 132.6(3) . . ?
C49 N17 C50 115.3(4) . . ?
C49 N17 Co2 114.3(3) . . ?
C50 N17 Co2 122.4(3) . . ?
C43 N15 C57 119.5(4) . . ?
C43 N15 Co2 117.5(3) . . ?
C57 N15 Co2 122.8(3) . . ?
C8 N4 C14 103.6(4) . . ?
C8 N4 Zn2 125.4(3) . . ?
C14 N4 Zn2 131.0(3) . . ?
C70 N24 C71 119.1(4) . . ?
C70 N24 Co2 117.0(3) . . ?
C71 N24 Co2 123.8(3) . . ?
Zn1 O10 H10A 109.7 . . ?
Zn1 O10 H10B 109.5 . . ?
H10A O10 H10B 104.3 . . ?
C57 N20 C58 104.0(4) . . ?
C57 N20 Zn4 125.7(3) . . ?
C58 N20 Zn4 126.9(3) . . ?
C29 N11 C35 104.9(4) . . ?
C29 N11 Zn2 126.5(3) . . ?
C35 N11 Zn2 127.4(3) . . ?
C78 N27 C79 105.4(4) . . ?
C78 N27 Zn4 128.1(3) . . ?
C79 N27 Zn4 125.8(3) . . ?
C50 N18 C51 105.5(4) . . ?
C50 N18 Zn5 127.4(3) . . ?
C51 N18 Zn5 126.7(3) . . ?
C15 N6 C21 105.6(4) . . ?
C15 N6 Zn3 126.1(3) . . ?
C21 N6 Zn3 127.2(3) . . ?
C1 N1 C15 117.5(4) . . ?
C1 N1 Co1 115.4(3) . . ?
C15 N1 Co1 124.4(3) . . ?
C2 N2 C6 121.5(4) . . ?
C2 N2 Co1 118.2(3) . . ?
C6 N2 Co1 119.3(3) . . ?
C36 N14 C42 105.9(4) . . ?
C36 N14 Zn1 125.8(3) . . ?
C42 N14 Zn1 128.3(3) . . ?
C50 N19 C56 108.1(4) . . ?
C50 N19 H19A 125.9 . . ?
C56 N19 H19A 125.9 . . ?
C7 N3 C8 119.0(4) . . ?
C7 N3 Co1 117.7(3) . . ?
C8 N3 Co1 123.2(3) . . ?
C78 N28 C84 108.2(4) . . ?
C78 N28 H28 125.9 . . ?
C84 N28 H28 125.9 . . ?
C28 N10 C29 118.2(4) . . ?
C28 N10 Co1 117.0(3) . . ?
C29 N10 Co1 124.6(3) . . ?
C15 N7 C16 108.0(4) . . ?
C15 N7 H7 126.0 . . ?
C16 N7 H7 126.0 . . ?
C036 N30 C121 121.9(4) . . ?
C036 N30 C122 121.2(5) . . ?
C121 N30 C122 116.9(4) . . ?
C36 N13 C37 107.9(4) . . ?
C36 N13 H13 126.1 . . ?
C37 N13 H13 126.1 . . ?
C29 N12 C30 104.3(4) . . ?
C29 N12 Zn3 128.4(4) . . ?
C30 N12 Zn3 124.7(3) . . ?
N16 C44 C45 120.0(4) . . ?
N16 C44 C43 112.6(4) . . ?
C45 C44 C43 127.4(4) . . ?
N9 C27 C26 120.6(4) . . ?
N9 C27 C28 112.2(4) . . ?
C26 C27 C28 127.2(4) . . ?
C103 N29 C105 120.8(5) . . ?
C103 N29 C104 120.0(5) . . ?
C105 N29 C104 119.2(5) . . ?
N9 C23 C24 120.9(5) . . ?
N9 C23 C22 112.6(4) . . ?
C24 C23 C22 126.4(4) . . ?
C73 C72 N25 131.4(5) . . ?
C73 C72 C77 120.6(4) . . ?
N25 C72 C77 108.1(4) . . ?
N26 C77 C76 131.0(4) . . ?
N26 C77 C72 108.0(4) . . ?
C76 C77 C72 120.9(4) . . ?
N23 C65 C66 120.3(4) . . ?
N23 C65 C64 112.8(4) . . ?
C66 C65 C64 126.8(4) . . ?
N26 C71 N25 115.8(4) . . ?
N26 C71 N24 121.5(4) . . ?
N25 C71 N24 122.6(4) . . ?
C10 C9 N5 130.7(5) . . ?
C10 C9 C14 121.1(4) . . ?
N5 C9 C14 108.2(4) . . ?
N21 C57 N20 116.0(4) . . ?
N21 C57 N15 121.1(4) . . ?
N20 C57 N15 122.9(4) . . ?
N28 C78 N27 111.9(4) . . ?
N28 C78 N22 123.0(4) . . ?
N27 C78 N22 125.0(4) . . ?
O1 C1 N1 127.9(5) . . ?
O1 C1 C2 120.7(4) . . ?
N1 C1 C2 111.3(4) . . ?
N28 C84 C83 131.5(5) . . ?
N28 C84 C79 105.5(4) . . ?
C83 C84 C79 123.0(5) . . ?
C84 C79 N27 109.0(4) . . ?
C84 C79 C80 120.0(4) . . ?
N27 C79 C80 131.0(5) . . ?
O5 C43 N15 127.6(4) . . ?
O5 C43 C44 122.8(4) . . ?
N15 C43 C44 109.6(4) . . ?
N16 C48 C47 120.6(4) . . ?
N16 C48 C49 112.7(4) . . ?
C47 C48 C49 126.7(4) . . ?
O4 C28 N10 127.6(5) . . ?
O4 C28 C27 122.0(5) . . ?
N10 C28 C27 110.4(4) . . ?
C120 N31 C118 121.0(6) . . ?
C120 N31 C119 121.8(6) . . ?
C118 N31 C119 117.1(5) . . ?
O6 C49 N17 126.8(5) . . ?
O6 C49 C48 121.8(4) . . ?
N17 C49 C48 111.4(4) . . ?
N23 C69 C68 120.8(4) . . ?
N23 C69 C70 112.0(4) . . ?
C68 C69 C70 127.1(4) . . ?
N5 C8 N4 116.2(4) . . ?
N5 C8 N3 121.6(4) . . ?
N4 C8 N3 122.2(4) . . ?
O8 C70 N24 127.7(4) . . ?
O8 C70 C69 121.7(4) . . ?
N24 C70 C69 110.6(4) . . ?
N6 C15 N7 111.8(4) . . ?
N6 C15 N1 125.5(4) . . ?
N7 C15 N1 122.5(4) . . ?
O7 C64 N22 127.9(5) . . ?
O7 C64 C65 121.0(4) . . ?
N22 C64 C65 111.1(4) . . ?
C111 N35 C110 122.6(6) . . ?
C111 N35 C109 121.7(5) . . ?
C110 N35 C109 115.7(5) . . ?
C59 C58 N20 131.2(5) . . ?
C59 C58 C63 121.0(5) . . ?
N20 C58 C63 107.7(4) . . ?
N2 C2 C3 120.4(4) . . ?
N2 C2 C1 112.7(4) . . ?
C3 C2 C1 126.8(4) . . ?
C81 C80 C79 116.8(5) . . ?
C81 C80 H80 121.6 . . ?
C79 C80 H80 121.6 . . ?
N7 C16 C21 106.1(4) . . ?
N7 C16 C17 131.5(5) . . ?
C21 C16 C17 122.3(5) . . ?
N18 C50 N19 111.7(4) . . ?
N18 C50 N17 125.1(4) . . ?
N19 C50 N17 123.0(4) . . ?
C73 C74 C75 121.5(5) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C13 C14 N4 130.4(5) . . ?
C13 C14 C9 121.6(4) . . ?
N4 C14 C9 108.0(4) . . ?
N21 C63 C62 131.4(4) . . ?
N21 C63 C58 108.1(4) . . ?
C62 C63 C58 120.5(4) . . ?
N11 C29 N12 115.0(4) . . ?
N11 C29 N10 122.8(4) . . ?
N12 C29 N10 122.2(4) . . ?
C10 C11 C12 121.7(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C20 C21 C16 120.3(5) . . ?
C20 C21 N6 131.2(5) . . ?
C16 C21 N6 108.4(4) . . ?
O3 C22 N8 127.1(5) . . ?
O3 C22 C23 122.3(5) . . ?
N8 C22 C23 110.5(4) . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C44 C45 C46 119.2(5) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C117 N32 C116 121.1(6) . . ?
C117 N32 C115 121.7(6) . . ?
C116 N32 C115 117.1(6) . . ?
C74 C73 C72 118.1(5) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
N14 C36 N13 111.7(4) . . ?
N14 C36 N8 124.7(4) . . ?
N13 C36 N8 123.3(4) . . ?
N2 C6 C5 121.1(5) . . ?
N2 C6 C7 111.5(4) . . ?
C5 C6 C7 127.3(5) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C10 C9 117.2(5) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 H59 121.1 . . ?
C58 C59 H59 121.1 . . ?
C114 N33 C112 118.5(6) . . ?
C114 N33 C113 121.4(5) . . ?
C112 N33 C113 119.6(5) . . ?
C59 C60 C61 121.1(5) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C75 C76 C77 117.4(5) . . ?
C75 C76 H76 121.3 . . ?
C77 C76 H76 121.3 . . ?
C61 C62 C63 118.3(5) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C69 C68 C67 118.0(5) . . ?
C69 C68 H68 121.0 . . ?
C67 C68 H68 121.0 . . ?
C76 C75 C74 121.4(5) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
O2 C7 N3 127.6(5) . . ?
O2 C7 C6 122.2(4) . . ?
N3 C7 C6 110.2(4) . . ?
O13 C036 N30 123.2(5) . . ?
O13 C036 H036 118.4 . . ?
N30 C036 H036 118.4 . . ?
C62 C61 C60 121.2(5) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C82 C83 C84 116.4(5) . . ?
C82 C83 H83 121.8 . . ?
C84 C83 H83 121.8 . . ?
C80 C81 C82 122.2(5) . . ?
C80 C81 H81 118.9 . . ?
C82 C81 H81 118.9 . . ?
C48 C47 C46 118.9(5) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C048 N34 C04M 122.6(5) . . ?
C048 N34 C04U 121.2(5) . . ?
C04M N34 C04U 116.2(5) . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C14 C13 C12 117.2(5) . . ?
C14 C13 H13A 121.4 . . ?
C12 C13 H13A 121.4 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C65 C66 C67 118.6(4) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
N13 C37 C38 132.1(4) . . ?
N13 C37 C42 105.7(4) . . ?
C38 C37 C42 122.2(5) . . ?
N14 C42 C41 131.3(4) . . ?
N14 C42 C37 108.8(4) . . ?
C41 C42 C37 119.9(5) . . ?
C55 C56 N19 132.4(5) . . ?
C55 C56 C51 122.5(5) . . ?
N19 C56 C51 105.2(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C66 C67 C68 120.4(5) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C19 C20 C21 117.8(5) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C18 C17 C16 116.0(5) . . ?
C18 C17 H17 122.0 . . ?
C16 C17 H17 122.0 . . ?
C39 C38 C37 116.7(5) . . ?
C39 C38 H38 121.6 . . ?
C37 C38 H38 121.6 . . ?
N11 C35 C34 131.3(5) . . ?
N11 C35 C30 107.8(4) . . ?
C34 C35 C30 120.9(5) . . ?
C108 N36 C107 119.9(6) . . ?
C108 N36 C106 121.4(6) . . ?
C107 N36 C106 118.7(6) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C56 C55 C54 117.2(5) . . ?
C56 C55 H55 121.4 . . ?
C54 C55 H55 121.4 . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
N18 C51 C52 130.0(4) . . ?
N18 C51 C56 109.4(4) . . ?
C52 C51 C56 120.5(5) . . ?
C40 C41 C42 117.9(5) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C83 C82 C81 121.6(5) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C38 C39 C40 121.7(5) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 121.5(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
O14 C103 N29 125.6(6) . . ?
O14 C103 H103 117.2 . . ?
N29 C103 H103 117.2 . . ?
C53 C52 C51 116.6(5) . . ?
C53 C52 H52 121.7 . . ?
C51 C52 H52 121.7 . . ?
C55 C54 C53 120.9(5) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
O9 C111 N35 124.3(6) . . ?
O9 C111 H111 117.9 . . ?
N35 C111 H111 117.9 . . ?
N30 C122 H12A 109.5 . . ?
N30 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
N30 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C31 C30 N12 130.3(5) . . ?
C31 C30 C35 121.7(5) . . ?
N12 C30 C35 107.9(4) . . ?
O12 C048 N34 125.4(5) . . ?
O12 C048 H048 117.3 . . ?
N34 C048 H048 117.3 . . ?
O16 C117 N32 125.9(6) . . ?
O16 C117 H117 117.0 . . ?
N32 C117 H117 117.0 . . ?
N30 C121 H12D 109.5 . . ?
N30 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N30 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C33 C34 C35 117.7(5) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C52 C53 C54 122.3(5) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
C31 C32 C33 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C31 C30 116.5(5) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
N29 C104 H10L 109.5 . . ?
N29 C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N29 C104 H10N 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
N31 C118 H11J 109.5 . . ?
N31 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
N31 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
N33 C113 H11P 109.5 . . ?
N33 C113 H11Q 109.5 . . ?
H11P C113 H11Q 109.5 . . ?
N33 C113 H11R 109.5 . . ?
H11P C113 H11R 109.5 . . ?
H11Q C113 H11R 109.5 . . ?
N29 C105 H10O 109.5 . . ?
N29 C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
N29 C105 H10Q 109.5 . . ?
H10O C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
N34 C04M H04A 109.5 . . ?
N34 C04M H04B 109.5 . . ?
H04A C04M H04B 109.5 . . ?
N34 C04M H04C 109.5 . . ?
H04A C04M H04C 109.5 . . ?
H04B C04M H04C 109.5 . . ?
N31 C119 H11M 109.5 . . ?
N31 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
N31 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
N35 C109 H10C 109.5 . . ?
N35 C109 H10D 109.5 . . ?
H10C C109 H10D 109.5 . . ?
N35 C109 H10E 109.5 . . ?
H10C C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
O043 C120 N31 124.4(7) . . ?
O043 C120 H120 117.8 . . ?
N31 C120 H120 117.8 . . ?
O11 C108 N36 125.1(6) . . ?
O11 C108 H108 117.5 . . ?
N36 C108 H108 117.5 . . ?
N32 C116 H11D 109.5 . . ?
N32 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
N32 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
N36 C107 H10R 109.5 . . ?
N36 C107 H10S 109.5 . . ?
H10R C107 H10S 109.5 . . ?
N36 C107 H10T 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
O038 C114 N33 125.8(7) . . ?
O038 C114 H114 117.1 . . ?
N33 C114 H114 117.1 . . ?
N34 C04U H04D 109.5 . . ?
N34 C04U H04E 109.5 . . ?
H04D C04U H04E 109.5 . . ?
N34 C04U H04F 109.5 . . ?
H04D C04U H04F 109.5 . . ?
H04E C04U H04F 109.5 . . ?
N35 C110 H11A 109.5 . . ?
N35 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N35 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N36 C106 H10U 109.5 . . ?
N36 C106 H10V 109.5 . . ?
H10U C106 H10V 109.5 . . ?
N36 C106 H10W 109.5 . . ?
H10U C106 H10W 109.5 . . ?
H10V C106 H10W 109.5 . . ?
N32 C115 H11G 109.5 . . ?
N32 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
N32 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
N33 C112 H11S 109.5 . . ?
N33 C112 H11T 109.5 . . ?
H11S C112 H11T 109.5 . . ?
N33 C112 H11U 109.5 . . ?
H11S C112 H11U 109.5 . . ?
H11T C112 H11U 109.5 . . ?
C100 O15A Zn3 129.1(11) . . ?
C100 O15B Zn3 99.6(14) . . ?
O15A C100 N100 127.1(14) . . ?
O15B C100 N100 133.8(16) . . ?
O15A C100 Zn3 36.6(8) . . ?
O15B C100 Zn3 60.8(12) . . ?
N100 C100 Zn3 163.4(8) . . ?
C102 N100 C101 125.2(13) . . ?
C102 N100 C100 127.1(12) . . ?
C101 N100 C100 107.7(10) . . ?
N100 C102 H10F 109.5 . . ?
N100 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N100 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
N100 C101 H10I 109.5 . . ?
N100 C101 H10J 109.5 . . ?
H10I C101 H10J 109.5 . . ?
N100 C101 H10K 109.5 . . ?
H10I C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.182



# SQUEEZE RESULTS (Version =  21116)
# 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 -0.004 0.004 0.000 662 274 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT201_2-Cl                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE: Due to isotropically refined DMF molecule.
;
_vrf_PLAT220_2-Cl                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Due to isotropically refined DMF molecule.
;
_vrf_PLAT420_2-Cl                
;
PROBLEM: D-H Without Acceptor       O10      --H10A           Please Check 
RESPONSE: due to absence of inter/intramolecular hydrogen bonding.
;
_vrf_PLAT910_2-Cl                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: instrumental or data collection error.
;
_vrf_PLAT919_2-Cl                
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          3 Check 
RESPONSE: instrumental or data collection error.
;
_vrf_PLAT934_2-Cl                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          4 Check 
RESPONSE: instrumental or data collection error.
;
# end Validation Reply Form
