# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_e3027a
_database_code_depnum_ccdc_archive 'CCDC 1563044'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H41 Mn N O7 S4'
_chemical_formula_sum            'C29 H41 Mn N O7 S4'
_chemical_formula_weight         698.81

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0093(9)
_cell_length_b                   19.6552(9)
_cell_length_c                   19.0680(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8880(10)
_cell_angle_gamma                90.00
_cell_volume                     6780.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3083
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.71

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18922
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         29.35
_reflns_number_total             9115
_reflns_number_gt                5657
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0966P)²+4.3952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9115
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.69872(3) 1.18123(3) 0.95180(3) 0.03110(17) Uani 1 1 d . . .
S1 S 0.78262(5) 0.89472(4) 1.14914(5) 0.0278(2) Uani 1 1 d . . .
C1 C 0.85335(17) 0.85573(17) 1.11931(18) 0.0238(7) Uani 1 1 d . . .
C2 C 0.90911(17) 0.89312(15) 1.10238(17) 0.0216(6) Uani 1 1 d . . .
C3 C 0.96322(17) 0.85640(16) 1.08131(17) 0.0217(7) Uani 1 1 d . . .
C4 C 0.95773(18) 0.78622(17) 1.07322(18) 0.0238(7) Uani 1 1 d . . .
H4 H 0.9950 0.7624 1.0595 0.029 Uiso 1 1 calc R . .
C5 C 0.89934(18) 0.74952(17) 1.08461(18) 0.0242(7) Uani 1 1 d . . .
C6 C 0.84857(17) 0.78564(17) 1.10897(18) 0.0252(7) Uani 1 1 d . . .
H6 H 0.8093 0.7617 1.1189 0.030 Uiso 1 1 calc R . .
S2 S 0.91268(5) 0.98340(4) 1.10713(5) 0.0289(2) Uani 1 1 d . . .
C7 C 0.8349(2) 1.00183(18) 1.0269(2) 0.0316(8) Uani 1 1 d . . .
H7A H 0.8476 0.9898 0.9819 0.038 Uiso 1 1 calc R . .
H7B H 0.7921 0.9736 1.0282 0.038 Uiso 1 1 calc R . .
C8 C 0.8138(2) 1.07609(19) 1.0240(2) 0.0333(8) Uani 1 1 d . . .
O1 O 0.76523(15) 1.09494(13) 0.96677(15) 0.0397(7) Uani 1 1 d . . .
O2 O 0.8441(3) 1.11292(16) 1.07748(18) 0.0788(13) Uani 1 1 d . . .
C9 C 0.8959(2) 0.67217(17) 1.0748(2) 0.0312(8) Uani 1 1 d . . .
C10 C 0.8201(3) 0.6438(2) 1.0683(4) 0.0692(16) Uani 1 1 d . . .
H10A H 0.8200 0.5945 1.0607 0.104 Uiso 1 1 calc R . .
H10B H 0.7832 0.6651 1.0264 0.104 Uiso 1 1 calc R . .
H10C H 0.8079 0.6535 1.1137 0.104 Uiso 1 1 calc R . .
C11 C 0.9542(4) 0.6411(3) 1.1386(4) 0.095(2) Uani 1 1 d . . .
H11A H 0.9429 0.6508 1.1844 0.143 Uiso 1 1 calc R . .
H11B H 1.0026 0.6604 1.1415 0.143 Uiso 1 1 calc R . .
H11C H 0.9553 0.5917 1.1316 0.143 Uiso 1 1 calc R . .
C12 C 0.9114(4) 0.6532(3) 1.0029(4) 0.086(2) Uani 1 1 d . . .
H12A H 0.9638 0.6610 1.0084 0.128 Uiso 1 1 calc R . .
H12B H 0.8809 0.6813 0.9626 0.128 Uiso 1 1 calc R . .
H12C H 0.8996 0.6051 0.9918 0.128 Uiso 1 1 calc R . .
S3 S 0.96376(5) 1.10318(4) 0.94242(5) 0.0274(2) Uani 1 1 d . . .
C13 C 0.91082(17) 1.06342(17) 0.85881(18) 0.0233(7) Uani 1 1 d . . .
C14 C 0.87342(18) 1.10083(17) 0.79558(19) 0.0240(7) Uani 1 1 d . . .
C15 C 0.83246(18) 1.06445(17) 0.73302(19) 0.0247(7) Uani 1 1 d . . .
C16 C 0.82508(17) 0.99405(17) 0.73605(19) 0.0252(7) Uani 1 1 d . . .
H16 H 0.7970 0.9703 0.6932 0.030 Uiso 1 1 calc R . .
C17 C 0.85796(18) 0.95759(17) 0.80057(19) 0.0263(7) Uani 1 1 d . . .
C18 C 0.90244(18) 0.99345(17) 0.86075(18) 0.0247(7) Uani 1 1 d . . .
H18 H 0.9278 0.9694 0.9044 0.030 Uiso 1 1 calc R . .
S4 S 0.87365(5) 1.19162(4) 0.79686(5) 0.0288(2) Uani 1 1 d . . .
C19 C 0.80681(19) 1.19951(18) 0.8469(2) 0.0289(8) Uani 1 1 d . . .
H19A H 0.7569 1.2042 0.8109 0.035 Uiso 1 1 calc R . .
H19B H 0.8074 1.1571 0.8750 0.035 Uiso 1 1 calc R . .
C20 C 0.82047(19) 1.25871(18) 0.8992(2) 0.0288(7) Uani 1 1 d . . .
O3 O 0.77973(14) 1.25927(12) 0.94207(14) 0.0321(6) Uani 1 1 d . . .
O4 O 0.86814(16) 1.30201(14) 0.89965(16) 0.0408(7) Uani 1 1 d . . .
C21 C 0.8505(2) 0.87956(19) 0.8012(2) 0.0368(9) Uani 1 1 d . . .
C22 C 0.8716(2) 0.8510(2) 0.8789(2) 0.0410(9) Uani 1 1 d . . .
H22A H 0.9242 0.8596 0.9039 0.061 Uiso 1 1 calc R . .
H22B H 0.8624 0.8019 0.8768 0.061 Uiso 1 1 calc R . .
H22C H 0.8419 0.8731 0.9063 0.061 Uiso 1 1 calc R . .
C23 C 0.7709(3) 0.8581(3) 0.7604(3) 0.097(3) Uani 1 1 d . . .
H23A H 0.7662 0.8087 0.7642 0.146 Uiso 1 1 calc R . .
H23B H 0.7587 0.8710 0.7084 0.146 Uiso 1 1 calc R . .
H23C H 0.7370 0.8809 0.7825 0.146 Uiso 1 1 calc R . .
C24 C 0.9012(5) 0.8495(3) 0.7606(3) 0.095(3) Uani 1 1 d . . .
H24A H 0.9522 0.8641 0.7848 0.143 Uiso 1 1 calc R . .
H24B H 0.8853 0.8654 0.7094 0.143 Uiso 1 1 calc R . .
H24C H 0.8985 0.7997 0.7614 0.143 Uiso 1 1 calc R . .
O5 O 0.61537(17) 1.12267(15) 0.98756(17) 0.0464(7) Uani 1 1 d . . .
C25 C 0.6133(3) 1.0525(2) 0.9984(3) 0.0673(16) Uani 1 1 d . . .
H25A H 0.6144 1.0287 0.9536 0.101 Uiso 1 1 calc R . .
H25B H 0.5678 1.0407 1.0096 0.101 Uiso 1 1 calc R . .
H25C H 0.6562 1.0389 1.0396 0.101 Uiso 1 1 calc R . .
O6 O 0.62065(18) 1.25987(16) 0.90972(19) 0.0611(9) Uani 1 1 d . . .
C26 C 0.5460(3) 1.2587(4) 0.8928(4) 0.090(2) Uani 1 1 d . . .
H26A H 0.5241 1.2480 0.8404 0.134 Uiso 1 1 calc R . .
H26B H 0.5285 1.3034 0.9031 0.134 Uiso 1 1 calc R . .
H26C H 0.5315 1.2240 0.9225 0.134 Uiso 1 1 calc R . .
O7 O 0.64573(16) 1.13876(16) 0.83886(16) 0.0467(7) Uani 1 1 d . . .
C27 C 0.6527(2) 1.0832(2) 0.8125(2) 0.0463(10) Uani 1 1 d . . .
H27 H 0.6852 1.0511 0.8434 0.056 Uiso 1 1 calc R . .
N1 N 0.6179(2) 1.0653(2) 0.7439(2) 0.0585(11) Uani 1 1 d . . .
C28 C 0.5730(5) 1.1136(4) 0.6929(4) 0.118(3) Uani 1 1 d . . .
H28A H 0.5716 1.1565 0.7185 0.177 Uiso 1 1 calc R . .
H28B H 0.5227 1.0956 0.6726 0.177 Uiso 1 1 calc R . .
H28C H 0.5941 1.1215 0.6527 0.177 Uiso 1 1 calc R . .
C29 C 0.6280(4) 0.9987(4) 0.7164(4) 0.105(3) Uani 1 1 d . . .
H29A H 0.6693 0.9756 0.7522 0.157 Uiso 1 1 calc R . .
H29B H 0.6387 1.0035 0.6695 0.157 Uiso 1 1 calc R . .
H29C H 0.5828 0.9718 0.7087 0.157 Uiso 1 1 calc R . .


_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
Mn1 O1 2.082(3) . ?
Mn1 O6 2.122(3) . ?
Mn1 O3 2.221(2) . ?
Mn1 O5 2.228(3) . ?
Mn1 O7 2.240(3) . ?
Mn1 O3 2.263(3) 7_677 ?
S1 C15 1.780(3) 6_576 ?
S1 C1 1.786(3) . ?
C1 C6 1.391(5) . ?
C1 C2 1.406(4) . ?
C2 C3 1.412(4) . ?
C2 S2 1.777(3) . ?
C3 C4 1.388(4) . ?
C3 S3 1.774(3) 5_777 ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 C9 1.531(4) . ?
C6 H6 0.9500 . ?
S2 C7 1.808(4) . ?
C7 C8 1.510(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.239(5) . ?
C8 O1 1.249(5) . ?
C9 C11 1.502(6) . ?
C9 C10 1.515(6) . ?
C9 C12 1.533(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C3 1.774(3) 5_777 ?
S3 C13 1.783(3) . ?
C13 C18 1.386(4) . ?
C13 C14 1.405(5) . ?
C14 C15 1.403(5) . ?
C14 S4 1.785(3) . ?
C15 C16 1.394(5) . ?
C15 S1 1.780(3) 6_575 ?
C16 C17 1.395(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 C21 1.541(5) . ?
C18 H18 0.9500 . ?
S4 C19 1.814(3) . ?
C19 C20 1.503(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.241(4) . ?
C20 O3 1.287(4) . ?
O3 Mn1 2.263(3) 7_677 ?
C21 C22 1.519(5) . ?
C21 C24 1.528(7) . ?
C21 C23 1.533(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5 C25 1.397(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 C26 1.355(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 C27 1.226(5) . ?
C27 N1 1.320(6) . ?
C27 H27 0.9500 . ?
N1 C28 1.438(8) . ?
N1 C29 1.445(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O6 165.89(13) . . ?
O1 Mn1 O3 99.59(10) . . ?
O6 Mn1 O3 83.55(12) . . ?
O1 Mn1 O5 89.78(11) . . ?
O6 Mn1 O5 90.66(13) . . ?
O3 Mn1 O5 163.48(10) . . ?
O1 Mn1 O7 84.44(11) . . ?
O6 Mn1 O7 81.50(12) . . ?
O3 Mn1 O7 107.20(11) . . ?
O5 Mn1 O7 87.11(11) . . ?
O1 Mn1 O3 111.27(10) . 7_677 ?
O6 Mn1 O3 82.83(11) . 7_677 ?
O3 Mn1 O3 77.18(10) . 7_677 ?
O5 Mn1 O3 86.78(10) . 7_677 ?
O7 Mn1 O3 163.10(10) . 7_677 ?
C15 S1 C1 103.57(15) 6_576 . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 S1 116.6(2) . . ?
C2 C1 S1 122.9(2) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 S2 122.0(2) . . ?
C3 C2 S2 120.3(2) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 S3 117.0(2) . 5_777 ?
C2 C3 S3 122.6(2) . 5_777 ?
C3 C4 C5 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 C9 122.8(3) . . ?
C4 C5 C9 120.0(3) . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2 S2 C7 98.54(16) . . ?
C8 C7 S2 111.4(3) . . ?
C8 C7 H7A 109.4 . . ?
S2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
S2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 O1 125.3(4) . . ?
O2 C8 C7 118.9(4) . . ?
O1 C8 C7 115.9(3) . . ?
C8 O1 Mn1 128.0(3) . . ?
C11 C9 C10 111.3(4) . . ?
C11 C9 C5 108.2(3) . . ?
C10 C9 C5 112.2(3) . . ?
C11 C9 C12 109.2(5) . . ?
C10 C9 C12 106.1(4) . . ?
C5 C9 C12 109.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 S3 C13 103.84(14) 5_777 . ?
C18 C13 C14 120.7(3) . . ?
C18 C13 S3 116.7(3) . . ?
C14 C13 S3 122.4(3) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 S4 121.3(3) . . ?
C13 C14 S4 120.9(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 S1 116.9(3) . 6_575 ?
C14 C15 S1 122.5(3) . 6_575 ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 117.5(3) . . ?
C18 C17 C21 122.1(3) . . ?
C16 C17 C21 120.1(3) . . ?
C13 C18 C17 121.8(3) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C14 S4 C19 95.37(15) . . ?
C20 C19 S4 114.2(2) . . ?
C20 C19 H19A 108.7 . . ?
S4 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O4 C20 O3 124.8(3) . . ?
O4 C20 C19 120.8(3) . . ?
O3 C20 C19 114.4(3) . . ?
C20 O3 Mn1 127.9(2) . . ?
C20 O3 Mn1 126.4(2) . 7_677 ?
Mn1 O3 Mn1 102.82(10) . 7_677 ?
C22 C21 C24 109.5(4) . . ?
C22 C21 C23 108.5(4) . . ?
C24 C21 C23 108.3(5) . . ?
C22 C21 C17 112.3(3) . . ?
C24 C21 C17 107.9(4) . . ?
C23 C21 C17 110.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O5 Mn1 127.6(3) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O6 Mn1 129.6(4) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O7 Mn1 130.7(3) . . ?
O7 C27 N1 124.0(5) . . ?
O7 C27 H27 118.0 . . ?
N1 C27 H27 118.0 . . ?
C27 N1 C28 120.5(5) . . ?
C27 N1 C29 121.3(5) . . ?
C28 N1 C29 118.0(5) . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        29.35
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_e3374a_a
_database_code_depnum_ccdc_archive 'CCDC 1563045'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 O6 S4 Zn'
_chemical_formula_sum            'C26 H32 O6 S4 Zn'
_chemical_formula_weight         634.12

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   18.6752(10)
_cell_length_b                   19.4783(10)
_cell_length_c                   19.3185(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.722(2)
_cell_angle_gamma                90
_cell_volume                     6655.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9009
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         30.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9009
_reflns_number_gt                5998
_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.
Because we didn't identify the solvents we used 
the squeeze command
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0762P)²+54.6288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9009
_refine_ls_number_parameters     336
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2273
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78976(5) 0.32254(3) 0.52865(5) 0.0538(3) Uani 1 1 d . . . . .
S1 S 0.71935(6) 0.59878(6) 0.35231(6) 0.0279(2) Uani 1 1 d . . . . .
C1 C 0.6465(2) 0.6387(2) 0.3797(2) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.5905(2) 0.6014(2) 0.3968(2) 0.0222(8) Uani 1 1 d . . . . .
C3 C 0.5363(2) 0.6383(2) 0.4178(2) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.5421(2) 0.7094(2) 0.4262(2) 0.0237(8) Uani 1 1 d . . . . .
H4 H 0.5048 0.7335 0.4405 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6010(2) 0.7459(2) 0.4143(2) 0.0239(8) Uani 1 1 d . . . . .
C6 C 0.6517(2) 0.7098(2) 0.3892(2) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.6909 0.7340 0.3782 0.029 Uiso 1 1 calc R U . . .
S2 S 0.58926(7) 0.51000(5) 0.39439(7) 0.0307(3) Uani 1 1 d . . . . .
C7 C 0.6664(3) 0.4961(3) 0.4773(3) 0.0375(12) Uani 1 1 d . . . . .
H7A H 0.7070 0.5295 0.4795 0.045 Uiso 1 1 calc R U . . .
H7B H 0.6486 0.5050 0.5195 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6987(4) 0.4244(3) 0.4838(4) 0.0532(18) Uani 1 1 d . . . . .
O1 O 0.7443(3) 0.4086(2) 0.5458(3) 0.0671(15) Uani 1 1 d . . . . .
O2 O 0.6843(4) 0.3859(2) 0.4317(3) 0.091(2) Uani 1 1 d . . . . .
C9 C 0.6046(3) 0.8239(2) 0.4239(3) 0.0314(10) Uani 1 1 d . . . . .
C10 C 0.5874(6) 0.8436(4) 0.4939(5) 0.091(3) Uani 1 1 d . . . . .
H10A H 0.5898 0.8936 0.4997 0.137 Uiso 1 1 calc R U . . .
H10B H 0.6247 0.8222 0.5362 0.137 Uiso 1 1 calc R U . . .
H10C H 0.5366 0.8275 0.4906 0.137 Uiso 1 1 calc R U . . .
C11 C 0.5463(5) 0.8557(3) 0.3599(5) 0.097(4) Uani 1 1 d . . . . .
H11A H 0.5613 0.8498 0.3160 0.146 Uiso 1 1 calc R U . . .
H11B H 0.5419 0.9047 0.3691 0.146 Uiso 1 1 calc R U . . .
H11C H 0.4974 0.8332 0.3525 0.146 Uiso 1 1 calc R U . . .
C12 C 0.6821(4) 0.8525(3) 0.4318(5) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.6964 0.8397 0.3890 0.098 Uiso 1 1 calc R U . . .
H12B H 0.7190 0.8338 0.4760 0.098 Uiso 1 1 calc R U . . .
H12C H 0.6810 0.9027 0.4355 0.098 Uiso 1 1 calc R U . . .
S3 S 0.46170(7) 0.59829(6) 0.44132(6) 0.0267(2) Uani 1 1 d . . . . .
C13 C 0.4078(2) 0.5579(2) 0.3576(2) 0.0247(9) Uani 1 1 d . . . . .
C14 C 0.3694(2) 0.5956(2) 0.2944(2) 0.0236(8) Uani 1 1 d . . . . .
C15 C 0.3306(2) 0.5579(2) 0.2318(2) 0.0245(9) Uani 1 1 d . . . . .
C16 C 0.3252(3) 0.4871(2) 0.2348(3) 0.0284(9) Uani 1 1 d . . . . .
H16 H 0.2985 0.4628 0.1915 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3575(3) 0.4505(2) 0.2990(3) 0.0288(10) Uani 1 1 d . . . . .
C18 C 0.4009(3) 0.4869(2) 0.3599(3) 0.0268(9) Uani 1 1 d . . . . .
H18 H 0.4261 0.4629 0.4038 0.032 Uiso 1 1 calc R U . . .
S4 S 0.36700(7) 0.68660(6) 0.29593(7) 0.0288(3) Uani 1 1 d . . . . .
C19 C 0.3028(3) 0.6948(2) 0.3493(3) 0.0279(9) Uani 1 1 d . . . . .
H19A H 0.2511 0.7034 0.3156 0.033 Uiso 1 1 calc R U . . .
H19B H 0.3019 0.6508 0.3746 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3237(3) 0.7511(2) 0.4048(3) 0.0302(10) Uani 1 1 d . . . . .
O3 O 0.3705(2) 0.79458(19) 0.4030(2) 0.0429(9) Uani 1 1 d . . . . .
O4 O 0.2886(2) 0.75049(17) 0.4526(2) 0.0381(8) Uani 1 1 d . . . . .
C21 C 0.3495(4) 0.3724(3) 0.2997(3) 0.0468(15) Uani 1 1 d D . . . .
C22 C 0.3764(5) 0.3434(3) 0.3776(3) 0.060(2) Uani 1 1 d D . . . .
H22A H 0.4309 0.3507 0.3992 0.090 Uiso 1 1 calc R U . . .
H22B H 0.3654 0.2941 0.3761 0.090 Uiso 1 1 calc R U . . .
H22C H 0.3499 0.3668 0.4071 0.090 Uiso 1 1 calc R U . . .
C23 C 0.3984(7) 0.3422(4) 0.2563(5) 0.106(4) Uani 1 1 d D . . . .
H23A H 0.3776 0.3562 0.2050 0.158 Uiso 1 1 calc R U . . .
H23B H 0.3983 0.2920 0.2596 0.158 Uiso 1 1 calc R U . . .
H23C H 0.4503 0.3592 0.2769 0.158 Uiso 1 1 calc R U . . .
C24 C 0.2657(5) 0.3529(4) 0.2629(5) 0.101(4) Uani 1 1 d D . . . .
H24A H 0.2343 0.3778 0.2867 0.152 Uiso 1 1 calc R U . . .
H24B H 0.2594 0.3034 0.2678 0.152 Uiso 1 1 calc R U . . .
H24C H 0.2502 0.3652 0.2110 0.152 Uiso 1 1 calc R U . . .
O5 O 0.8797(3) 0.37800(19) 0.5064(3) 0.0510(11) Uani 1 1 d . . . . .
C25 C 0.8805(5) 0.4487(3) 0.4916(5) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.8413 0.4590 0.4451 0.102 Uiso 1 1 calc R U . . .
H25B H 0.9301 0.4615 0.4885 0.102 Uiso 1 1 calc R U . . .
H25C H 0.8706 0.4748 0.5309 0.102 Uiso 1 1 calc R U . . .
O6 O 0.8666(4) 0.2771(5) 0.6109(4) 0.150(4) Uani 1 1 d D . . . .
C26 C 0.9377(5) 0.2512(8) 0.6112(6) 0.150(4) Uani 1 1 d D . . . .
H26A H 0.9309 0.2056 0.5886 0.225 Uiso 1 1 calc R U . . .
H26B H 0.9716 0.2478 0.6617 0.225 Uiso 1 1 calc R U . . .
H26C H 0.9596 0.2822 0.5835 0.225 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 O1 1.956(5) . ?
Zn1 O6 1.976(7) . ?
Zn1 O4 2.026(3) 3_545 ?
Zn1 O4 2.153(3) 5_666 ?
Zn1 O5 2.153(4) . ?
Zn1 C8 2.576(5) . ?
S1 C15 1.781(5) 2_655 ?
S1 C1 1.789(4) . ?
C1 C6 1.396(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.403(6) . ?
C2 S2 1.781(4) . ?
C3 C4 1.396(6) . ?
C3 S3 1.779(4) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 C9 1.530(6) . ?
C6 H6 0.9500 . ?
S2 C7 1.797(6) . ?
C7 C8 1.510(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.214(9) . ?
C8 O1 1.265(8) . ?
C9 C11 1.494(8) . ?
C9 C12 1.511(7) . ?
C9 C10 1.536(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.790(4) . ?
C13 C18 1.391(6) . ?
C13 C14 1.407(6) . ?
C14 C15 1.402(6) . ?
C14 S4 1.773(4) . ?
C15 C16 1.386(6) . ?
C15 S1 1.781(5) 2_655 ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(6) . ?
C17 C21 1.529(7) . ?
C18 H18 0.9500 . ?
S4 C19 1.823(5) . ?
C19 C20 1.496(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O3 1.225(6) . ?
C20 O4 1.293(6) . ?
O4 Zn1 2.026(3) 3_455 ?
O4 Zn1 2.153(3) 5_666 ?
C21 C22 1.533(7) . ?
C21 C23 1.540(9) . ?
C21 C24 1.545(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5 C25 1.408(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O6 C26 1.418(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O6 119.4(4) . . ?
O1 Zn1 O4 144.3(2) . 3_545 ?
O6 Zn1 O4 96.2(3) . 3_545 ?
O1 Zn1 O4 100.53(16) . 5_666 ?
O6 Zn1 O4 85.8(2) . 5_666 ?
O4 Zn1 O4 79.29(14) 3_545 5_666 ?
O1 Zn1 O5 90.72(17) . . ?
O6 Zn1 O5 88.5(2) . . ?
O4 Zn1 O5 91.75(14) 3_545 . ?
O4 Zn1 O5 168.75(14) 5_666 . ?
O1 Zn1 C8 28.4(2) . . ?
O6 Zn1 C8 147.8(4) . . ?
O4 Zn1 C8 115.9(2) 3_545 . ?
O4 Zn1 C8 98.91(17) 5_666 . ?
O5 Zn1 C8 91.10(18) . . ?
C15 S1 C1 103.82(19) 2_655 . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 S1 116.2(3) . . ?
C2 C1 S1 122.8(3) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 S2 121.2(3) . . ?
C3 C2 S2 121.0(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 S3 116.3(3) . . ?
C2 C3 S3 123.1(3) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C9 122.5(4) . . ?
C4 C5 C9 119.7(4) . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C2 S2 C7 97.3(2) . . ?
C8 C7 S2 113.5(5) . . ?
C8 C7 H7A 108.9 . . ?
S2 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
S2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
O2 C8 O1 122.5(6) . . ?
O2 C8 C7 121.7(6) . . ?
O1 C8 C7 115.7(7) . . ?
O2 C8 Zn1 75.5(4) . . ?
O1 C8 Zn1 47.4(3) . . ?
C7 C8 Zn1 160.7(5) . . ?
C8 O1 Zn1 104.2(5) . . ?
C11 C9 C12 110.5(6) . . ?
C11 C9 C5 108.5(5) . . ?
C12 C9 C5 112.5(4) . . ?
C11 C9 C10 108.9(7) . . ?
C12 C9 C10 106.5(6) . . ?
C5 C9 C10 109.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 S3 C13 102.78(19) . . ?
C18 C13 C14 121.3(4) . . ?
C18 C13 S3 116.0(4) . . ?
C14 C13 S3 122.4(3) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 S4 122.0(3) . . ?
C13 C14 S4 121.0(3) . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 S1 117.3(3) . 2_655 ?
C14 C15 S1 121.8(3) . 2_655 ?
C15 C16 C17 122.0(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 117.6(4) . . ?
C16 C17 C21 120.2(4) . . ?
C18 C17 C21 122.1(4) . . ?
C17 C18 C13 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C14 S4 C19 97.0(2) . . ?
C20 C19 S4 113.7(3) . . ?
C20 C19 H19A 108.8 . . ?
S4 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S4 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O3 C20 O4 123.8(5) . . ?
O3 C20 C19 120.8(4) . . ?
O4 C20 C19 115.5(4) . . ?
C20 O4 Zn1 128.4(3) . 3_455 ?
C20 O4 Zn1 130.8(3) . 5_666 ?
Zn1 O4 Zn1 100.71(14) 3_455 5_666 ?
C17 C21 C22 112.0(4) . . ?
C17 C21 C23 107.4(5) . . ?
C22 C21 C23 109.2(6) . . ?
C17 C21 C24 109.1(5) . . ?
C22 C21 C24 108.9(5) . . ?
C23 C21 C24 110.2(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O5 Zn1 126.2(4) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O6 Zn1 126.9(6) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         1.995
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.127

_shelxl_version_number           2014/6



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 0.000 0.551 0.250 281 85 ' '
2 0.000 0.146 0.250 7 0 ' '
3 0.000 0.241 0.250 7 0 ' '
4 0.000 0.449 0.750 281 85 ' '
5 0.000 0.766 0.750 7 0 ' '
6 0.000 0.861 0.750 6 0 ' '
7 0.500 1.051 0.250 281 85 ' '
8 0.500 -0.051 0.750 281 85 ' '
9 0.500 0.646 0.250 7 0 ' '
10 0.500 0.741 0.250 7 0 ' '
11 0.500 0.266 0.750 7 0 ' '
12 0.500 0.361 0.750 6 0 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3433a_a
_database_code_depnum_ccdc_archive 'CCDC 1563046'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H84 Co2 N6 O9 S8, 3(C H4 O), H2 O'
_chemical_formula_sum            'C81 H98 Co2 N6 O13 S8'
_chemical_formula_weight         1737.99

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.4001(12)
_cell_length_b                   45.643(3)
_cell_length_c                   19.8706(10)
_cell_angle_alpha                90
_cell_angle_beta                 122.247(2)
_cell_angle_gamma                90
_cell_volume                     18716.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             7296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.590
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26484
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         30.143
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             26484
_reflns_number_gt                9207
_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.
Because we didn't identify the solvents we used the squezze
command
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26484
_refine_ls_number_parameters     986
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.2991
_refine_ls_wR_factor_gt          0.2683
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18720(4) 0.46380(2) 0.13146(4) 0.0401(2) Uani 1 1 d . . . . .
Co2 Co 0.61623(6) 0.70670(2) 0.58776(6) 0.0846(4) Uani 1 1 d . . . . .
S1 S 0.30837(6) 0.58173(3) 0.10790(8) 0.0358(3) Uani 1 1 d . . . . .
C1 C 0.3546(2) 0.59947(11) 0.2020(3) 0.0350(12) Uani 1 1 d . . . . .
C2 C 0.3959(2) 0.58402(10) 0.2736(3) 0.0327(11) Uani 1 1 d . . . . .
C3 C 0.4318(2) 0.60092(11) 0.3423(3) 0.0345(12) Uani 1 1 d . . . . .
C4 C 0.4252(3) 0.63072(11) 0.3408(3) 0.0393(13) Uani 1 1 d . . . . .
H4 H 0.4513 0.6414 0.3886 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3808(2) 0.64620(11) 0.2707(3) 0.0351(12) Uani 1 1 d . . . . .
C6 C 0.3467(3) 0.62947(11) 0.2021(3) 0.0377(12) Uani 1 1 d . . . . .
H6 H 0.3168 0.6390 0.1534 0.045 Uiso 1 1 calc R U . . .
S2 S 0.40320(6) 0.54534(3) 0.27565(8) 0.0384(3) Uani 1 1 d . . . . .
C7 C 0.3237(3) 0.53520(11) 0.2532(3) 0.0407(13) Uani 1 1 d . . . . .
H7A H 0.3195 0.5404 0.2986 0.049 Uiso 1 1 calc R U . . .
H7B H 0.2905 0.5463 0.2060 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3124(3) 0.50263(12) 0.2369(4) 0.0446(14) Uani 1 1 d . . . . .
O1 O 0.3604(2) 0.48678(9) 0.2644(3) 0.0762(15) Uani 1 1 d . . . . .
O2 O 0.25337(19) 0.49540(8) 0.1984(2) 0.0516(10) Uani 1 1 d . . . . .
C9 C 0.3751(3) 0.67893(13) 0.2700(4) 0.0493(15) Uani 1 1 d . . . . .
C10 C 0.3998(6) 0.69214(18) 0.2217(7) 0.131(4) Uani 1 1 d . . . . .
H10A H 0.4455 0.6868 0.2455 0.197 Uiso 1 1 calc R U . . .
H10B H 0.3957 0.7135 0.2212 0.197 Uiso 1 1 calc R U . . .
H10C H 0.3744 0.6847 0.1671 0.197 Uiso 1 1 calc R U . . .
C11 C 0.3026(5) 0.68765(19) 0.2230(7) 0.153(5) Uani 1 1 d . . . . .
H11A H 0.2794 0.6765 0.1732 0.230 Uiso 1 1 calc R U . . .
H11B H 0.2985 0.7086 0.2109 0.230 Uiso 1 1 calc R U . . .
H11C H 0.2840 0.6833 0.2550 0.230 Uiso 1 1 calc R U . . .
C12 C 0.4063(6) 0.69297(17) 0.3492(5) 0.130(4) Uani 1 1 d . . . . .
H12A H 0.3982 0.6812 0.3843 0.195 Uiso 1 1 calc R U . . .
H12B H 0.3882 0.7126 0.3438 0.195 Uiso 1 1 calc R U . . .
H12C H 0.4531 0.6944 0.3721 0.195 Uiso 1 1 calc R U . . .
S3 S 0.48364(7) 0.58448(3) 0.43738(8) 0.0389(3) Uani 1 1 d . . . . .
C13 C 0.5440(2) 0.56697(11) 0.4275(3) 0.0344(12) Uani 1 1 d . . . . .
C14 C 0.5871(2) 0.58244(11) 0.4140(3) 0.0358(12) Uani 1 1 d . . . . .
C15 C 0.6329(2) 0.56591(11) 0.4071(3) 0.0345(12) Uani 1 1 d . . . . .
C16 C 0.6369(2) 0.53574(11) 0.4192(3) 0.0371(12) Uani 1 1 d . . . . .
H16 H 0.6686 0.5251 0.4155 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5963(2) 0.52046(11) 0.4366(3) 0.0358(12) Uani 1 1 d . . . . .
C18 C 0.5503(3) 0.53667(11) 0.4388(3) 0.0374(12) Uani 1 1 d . . . . .
H18 H 0.5209 0.5268 0.4485 0.045 Uiso 1 1 calc R U . . .
S4 S 0.58286(7) 0.62124(3) 0.40748(8) 0.0415(3) Uani 1 1 d . . . . .
C19 C 0.6590(3) 0.63071(14) 0.4959(4) 0.0586(17) Uani 1 1 d . . . . .
H19A H 0.6639 0.6198 0.5419 0.070 Uiso 1 1 calc R U . . .
H19B H 0.6950 0.6249 0.4893 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6628(3) 0.66302(15) 0.5119(4) 0.0646(19) Uani 1 1 d . . . . .
O3 O 0.6215(2) 0.67369(11) 0.5243(3) 0.0831(16) Uani 1 1 d . . . . .
O4 O 0.7074(4) 0.67662(14) 0.5178(6) 0.155(3) Uani 1 1 d . . . . .
C21 C 0.6010(3) 0.48770(12) 0.4477(4) 0.0520(15) Uani 1 1 d . . . . .
C22 C 0.5377(6) 0.4746(2) 0.3923(9) 0.204(8) Uani 1 1 d . . . . .
H22A H 0.5255 0.4787 0.3375 0.306 Uiso 1 1 calc R U . . .
H22B H 0.5053 0.4831 0.4013 0.306 Uiso 1 1 calc R U . . .
H22C H 0.5400 0.4534 0.4008 0.306 Uiso 1 1 calc R U . . .
C23 C 0.6489(5) 0.47295(16) 0.4369(6) 0.107(3) Uani 1 1 d . . . . .
H23A H 0.6512 0.4522 0.4508 0.161 Uiso 1 1 calc R U . . .
H23B H 0.6915 0.4821 0.4713 0.161 Uiso 1 1 calc R U . . .
H23C H 0.6362 0.4747 0.3812 0.161 Uiso 1 1 calc R U . . .
C24 C 0.6204(7) 0.4816(2) 0.5356(7) 0.160(6) Uani 1 1 d . . . . .
H24A H 0.5902 0.4918 0.5458 0.240 Uiso 1 1 calc R U . . .
H24B H 0.6645 0.4888 0.5726 0.240 Uiso 1 1 calc R U . . .
H24C H 0.6187 0.4605 0.5432 0.240 Uiso 1 1 calc R U . . .
S5 S 0.5000 0.91991(4) 0.7500 0.0477(5) Uani 1 2 d S T P . .
C25 C 0.5532(2) 0.89577(11) 0.7414(3) 0.0350(12) Uani 1 1 d . . . . .
C26 C 0.5336(2) 0.87754(11) 0.6764(3) 0.0367(12) Uani 1 1 d . . . . .
C27 C 0.5800(3) 0.86002(13) 0.6756(3) 0.0412(13) Uani 1 1 d . . . . .
C28 C 0.6453(3) 0.86264(12) 0.7351(3) 0.0424(13) Uani 1 1 d . . . . .
H28 H 0.6765 0.8511 0.7324 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6656(3) 0.88204(12) 0.7991(3) 0.0420(13) Uani 1 1 d . . . . .
C30 C 0.6188(3) 0.89747(12) 0.8015(3) 0.0430(14) Uani 1 1 d . . . . .
H30 H 0.6313 0.9099 0.8458 0.052 Uiso 1 1 calc R U . . .
S6 S 0.45006(7) 0.87662(4) 0.59821(9) 0.0503(4) Uani 1 1 d . . . . .
C31 C 0.4535(3) 0.89677(17) 0.5252(4) 0.070(2) Uani 1 1 d . . . . .
H31A H 0.4854 0.9128 0.5507 0.084 Uiso 1 1 calc R U . . .
H31B H 0.4676 0.8839 0.4972 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3875(3) 0.90940(15) 0.4662(4) 0.0576(17) Uani 1 1 d . . . . .
O5 O 0.38726(17) 0.93472(9) 0.4420(2) 0.0478(10) Uani 1 1 d . . . . .
O6 O 0.3394(2) 0.89490(11) 0.4480(4) 0.100(2) Uani 1 1 d . . . . .
C33 C 0.7376(3) 0.88365(15) 0.8655(4) 0.0556(17) Uani 1 1 d . . . . .
C34 C 0.7623(5) 0.8524(2) 0.8952(7) 0.196(7) Uani 1 1 d . . . . .
H34A H 0.7491 0.8396 0.8496 0.293 Uiso 1 1 calc R U . . .
H34B H 0.7437 0.8452 0.9253 0.293 Uiso 1 1 calc R U . . .
H34C H 0.8096 0.8526 0.9297 0.293 Uiso 1 1 calc R U . . .
C35 C 0.7725(5) 0.8966(4) 0.8310(7) 0.204(8) Uani 1 1 d . . . . .
H35A H 0.7663 0.9178 0.8269 0.306 Uiso 1 1 calc R U . . .
H35B H 0.7555 0.8883 0.7778 0.306 Uiso 1 1 calc R U . . .
H35C H 0.8188 0.8921 0.8651 0.306 Uiso 1 1 calc R U . . .
C36 C 0.7491(4) 0.8982(3) 0.9376(5) 0.170(6) Uani 1 1 d . . . . .
H36A H 0.7958 0.8996 0.9764 0.255 Uiso 1 1 calc R U . . .
H36B H 0.7288 0.8868 0.9605 0.255 Uiso 1 1 calc R U . . .
H36C H 0.7302 0.9179 0.9243 0.255 Uiso 1 1 calc R U . . .
S7 S 0.56077(7) 0.83486(3) 0.59810(8) 0.0470(4) Uani 1 1 d . . . . .
C37 C 0.5096(3) 0.80900(12) 0.6056(3) 0.0418(13) Uani 1 1 d . . . . .
C38 C 0.5301(3) 0.79170(11) 0.6725(3) 0.0394(13) Uani 1 1 d . . . . .
C39 C 0.4834(3) 0.77207(11) 0.6700(3) 0.0422(14) Uani 1 1 d . . . . .
C40 C 0.4228(3) 0.76963(13) 0.6029(3) 0.0482(15) Uani 1 1 d . . . . .
H40 H 0.3925 0.7566 0.6034 0.058 Uiso 1 1 calc R U . . .
C41 C 0.4037(3) 0.78562(13) 0.5336(3) 0.0467(14) Uani 1 1 d . . . . .
C42 C 0.4479(3) 0.80566(13) 0.5379(3) 0.0453(14) Uani 1 1 d . . . . .
H42 H 0.4357 0.8176 0.4929 0.054 Uiso 1 1 calc R U . . .
S8 S 0.60811(9) 0.79410(4) 0.75854(9) 0.0604(5) Uani 1 1 d D . . . .
C43 C 0.6556(5) 0.7857(2) 0.7204(8) 0.0604(5) Uani 1 1 d D . . . .
H43A H 0.6396 0.7968 0.6706 0.087 Uiso 1 1 calc R U . . .
H43B H 0.7006 0.7920 0.7589 0.087 Uiso 1 1 calc R U . . .
C44 C 0.6558(3) 0.75122(17) 0.7021(5) 0.0604(5) Uani 1 1 d D . . . .
O7 O 0.6090(2) 0.73925(11) 0.6534(3) 0.0604(5) Uani 1 1 d D . . . .
O8 O 0.7181(2) 0.75160(11) 0.7354(3) 0.0604(5) Uani 1 1 d D . . . .
C45 C 0.3370(3) 0.78204(18) 0.4606(4) 0.070(2) Uani 1 1 d . . . . .
C46 C 0.3311(4) 0.7943(3) 0.3878(4) 0.135(5) Uani 1 1 d . . . . .
H46A H 0.2922 0.7863 0.3407 0.202 Uiso 1 1 calc R U . . .
H46B H 0.3694 0.7890 0.3866 0.202 Uiso 1 1 calc R U . . .
H46C H 0.3276 0.8157 0.3881 0.202 Uiso 1 1 calc R U . . .
C47 C 0.2870(4) 0.7916(3) 0.4756(6) 0.148(5) Uani 1 1 d . . . . .
H47A H 0.2941 0.8123 0.4918 0.222 Uiso 1 1 calc R U . . .
H47B H 0.2894 0.7797 0.5180 0.222 Uiso 1 1 calc R U . . .
H47C H 0.2441 0.7894 0.4269 0.222 Uiso 1 1 calc R U . . .
C48 C 0.3220(5) 0.7480(2) 0.4431(6) 0.154(5) Uani 1 1 d . . . . .
H48A H 0.2888 0.7451 0.3867 0.232 Uiso 1 1 calc R U . . .
H48B H 0.3065 0.7402 0.4759 0.232 Uiso 1 1 calc R U . . .
H48C H 0.3617 0.7377 0.4559 0.232 Uiso 1 1 calc R U . . .
S9 S 0.5000 0.74859(4) 0.7500 0.0545(6) Uani 1 2 d S T P . .
N1 N 0.1995(2) 0.44262(10) 0.2361(3) 0.0474(12) Uani 1 1 d . . . . .
C49 C 0.2547(3) 0.44606(14) 0.3076(3) 0.0557(16) Uani 1 1 d . . . . .
H49 H 0.2881 0.4577 0.3104 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2654(4) 0.43391(17) 0.3759(4) 0.069(2) Uani 1 1 d . . . . .
H50 H 0.3054 0.4366 0.4249 0.083 Uiso 1 1 calc R U . . .
C51 C 0.2164(4) 0.41745(17) 0.3722(5) 0.075(2) Uani 1 1 d . . . . .
H51 H 0.2218 0.4091 0.4192 0.090 Uiso 1 1 calc R U . . .
C52 C 0.1578(4) 0.41303(16) 0.2977(4) 0.0691(19) Uani 1 1 d . . . . .
H52 H 0.1235 0.4015 0.2929 0.083 Uiso 1 1 calc R U . . .
C53 C 0.1535(3) 0.42618(15) 0.2337(4) 0.0604(18) Uani 1 1 d . . . . .
H53 H 0.1146 0.4234 0.1834 0.072 Uiso 1 1 calc R U . . .
N2 N 0.1142(2) 0.49158(11) 0.1322(3) 0.0505(12) Uani 1 1 d . . . . .
C54 C 0.1282(4) 0.51716(17) 0.1659(4) 0.080(2) Uani 1 1 d . . . . .
H54 H 0.1719 0.5236 0.1925 0.096 Uiso 1 1 calc R U . . .
C55 C 0.0832(5) 0.5355(2) 0.1655(5) 0.099(3) Uani 1 1 d . . . . .
H55 H 0.0963 0.5543 0.1894 0.119 Uiso 1 1 calc R U . . .
C56 C 0.0207(5) 0.5272(2) 0.1315(5) 0.110(4) Uani 1 1 d . . . . .
H56 H -0.0104 0.5395 0.1322 0.132 Uiso 1 1 calc R U . . .
C57 C 0.0044(4) 0.5003(3) 0.0963(6) 0.120(4) Uani 1 1 d . . . . .
H57 H -0.0386 0.4931 0.0721 0.144 Uiso 1 1 calc R U . . .
C58 C 0.0539(4) 0.48312(19) 0.0967(5) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.0423 0.4648 0.0699 0.110 Uiso 1 1 calc R U . . .
N3 N 0.1735(2) 0.48470(10) 0.0244(3) 0.0411(11) Uani 1 1 d . . . . .
C59 C 0.1806(3) 0.51344(13) 0.0209(3) 0.0476(14) Uani 1 1 d . . . . .
H59 H 0.1920 0.5249 0.0665 0.057 Uiso 1 1 calc R U . . .
C60 C 0.1725(3) 0.52733(14) -0.0442(4) 0.0590(17) Uani 1 1 d . . . . .
H60 H 0.1777 0.5480 -0.0440 0.071 Uiso 1 1 calc R U . . .
C61 C 0.1565(3) 0.51102(17) -0.1104(4) 0.068(2) Uani 1 1 d . . . . .
H61 H 0.1499 0.5201 -0.1572 0.082 Uiso 1 1 calc R U . . .
C62 C 0.1503(3) 0.48110(16) -0.1071(4) 0.0660(19) Uani 1 1 d . . . . .
H62 H 0.1402 0.4692 -0.1515 0.079 Uiso 1 1 calc R U . . .
C63 C 0.1587(3) 0.46869(13) -0.0397(4) 0.0554(17) Uani 1 1 d . . . . .
H63 H 0.1540 0.4481 -0.0382 0.066 Uiso 1 1 calc R U . . .
N4 N 0.6642(4) 0.67915(15) 0.6931(4) 0.092(2) Uani 1 1 d . . . . .
C64 C 0.7051(6) 0.6594(2) 0.7082(6) 0.151(6) Uani 1 1 d . . . . .
H64 H 0.7186 0.6568 0.6717 0.181 Uiso 1 1 calc R U . . .
C65 C 0.7327(6) 0.6408(2) 0.7755(7) 0.130(4) Uani 1 1 d . . . . .
H65 H 0.7678 0.6282 0.7873 0.157 Uiso 1 1 calc R U . . .
C66 C 0.7066(7) 0.6412(2) 0.8257(8) 0.143(4) Uani 1 1 d . . . . .
H66 H 0.7221 0.6277 0.8685 0.172 Uiso 1 1 calc R U . . .
C67 C 0.6611(6) 0.6603(3) 0.8122(7) 0.136(4) Uani 1 1 d . . . . .
H67 H 0.6437 0.6621 0.8448 0.163 Uiso 1 1 calc R U . . .
C68 C 0.6398(5) 0.6790(2) 0.7398(7) 0.123(4) Uani 1 1 d . . . . .
H68 H 0.6051 0.6921 0.7254 0.148 Uiso 1 1 calc R U . . .
N5 N 0.5277(3) 0.68762(14) 0.5674(3) 0.0784(19) Uani 1 1 d . . . . .
C69 C 0.4862(5) 0.7023(2) 0.5821(6) 0.108(3) Uani 1 1 d . . . . .
H69 H 0.4901 0.7230 0.5884 0.129 Uiso 1 1 calc R U . . .
C70 C 0.4378(6) 0.6880(2) 0.5881(6) 0.121(4) Uani 1 1 d . . . . .
H70 H 0.4117 0.6984 0.6021 0.145 Uiso 1 1 calc R U . . .
C71 C 0.4298(5) 0.6593(2) 0.5737(5) 0.101(3) Uani 1 1 d . . . . .
H71 H 0.3972 0.6493 0.5769 0.121 Uiso 1 1 calc R U . . .
C72 C 0.4672(4) 0.64444(18) 0.5544(4) 0.081(2) Uani 1 1 d . . . . .
H72 H 0.4605 0.6241 0.5429 0.097 Uiso 1 1 calc R U . . .
C73 C 0.5155(4) 0.65913(18) 0.5517(4) 0.082(2) Uani 1 1 d . . . . .
H73 H 0.5414 0.6484 0.5378 0.098 Uiso 1 1 calc R U . . .
N6 N 0.5723(3) 0.73431(13) 0.4876(4) 0.0734(17) Uani 1 1 d . . . . .
C74 C 0.5327(5) 0.7573(2) 0.4790(5) 0.119(4) Uani 1 1 d . . . . .
H74 H 0.5239 0.7602 0.5197 0.142 Uiso 1 1 calc R U . . .
C75 C 0.5046(5) 0.7765(2) 0.4154(6) 0.110(3) Uani 1 1 d . . . . .
H75 H 0.4762 0.7915 0.4118 0.132 Uiso 1 1 calc R U . . .
C76 C 0.5188(6) 0.7733(2) 0.3578(6) 0.119(4) Uani 1 1 d . . . . .
H76 H 0.5010 0.7864 0.3139 0.143 Uiso 1 1 calc R U . . .
C77 C 0.5583(6) 0.7514(2) 0.3639(7) 0.138(5) Uani 1 1 d . . . . .
H77 H 0.5704 0.7490 0.3261 0.165 Uiso 1 1 calc R U . . .
C78 C 0.5800(5) 0.7329(2) 0.4269(6) 0.106(3) Uani 1 1 d . . . . .
H78 H 0.6042 0.7166 0.4271 0.127 Uiso 1 1 calc R U . . .
O9 O 0.25291(19) 0.43516(9) 0.1268(2) 0.0538(10) Uani 1 1 d . . . . .
O10 O 0.7197(5) 0.7238(2) 0.6244(7) 0.243(6) Uani 1 1 d . . . . .
C79 C 0.4028(4) 0.41699(18) 0.3400(5) 0.098(3) Uani 1 1 d D . . . .
H79A H 0.4427 0.4065 0.3544 0.147 Uiso 1 1 calc R U . . .
H79B H 0.3720 0.4034 0.3407 0.147 Uiso 1 1 calc R U . . .
H79C H 0.4129 0.4328 0.3782 0.147 Uiso 1 1 calc R U . . .
O11 O 0.3738(3) 0.42951(10) 0.2593(3) 0.0818(15) Uani 1 1 d D . . . .
H11 H 0.3808 0.4476 0.2628 0.123 Uiso 1 1 calc R U . . .
C80 C 0.8355(6) 0.6824(3) 0.4979(9) 0.214(8) Uani 1 1 d D . . . .
H80A H 0.8033 0.6982 0.4751 0.321 Uiso 1 1 calc R U . . .
H80B H 0.8541 0.6795 0.4652 0.321 Uiso 1 1 calc R U . . .
H80C H 0.8700 0.6877 0.5521 0.321 Uiso 1 1 calc R U . . .
O12 O 0.8044(6) 0.6554(3) 0.4999(8) 0.210(5) Uani 1 1 d D . . . .
H12 H 0.8045 0.6548 0.5422 0.316 Uiso 1 1 calc R U . . .
C81 C 0.8659(9) 0.5970(4) 0.4530(9) 0.250(5) Uani 1 1 d D . . . .
H81A H 0.8644 0.6154 0.4266 0.375 Uiso 1 1 calc R U . . .
H81B H 0.8250 0.5865 0.4204 0.375 Uiso 1 1 calc R U . . .
H81C H 0.9018 0.5849 0.4599 0.375 Uiso 1 1 calc R U . . .
O13 O 0.8757(7) 0.6034(3) 0.5300(7) 0.250(5) Uani 1 1 d D . . . .
H13 H 0.8951 0.6195 0.5467 0.375 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
Co1 O2 2.041(4) . ?
Co1 O5 2.089(4) 4_545 ?
Co1 O9 2.109(4) . ?
Co1 N1 2.164(5) . ?
Co1 N3 2.189(4) . ?
Co1 N2 2.193(5) . ?
Co2 O3 2.013(4) . ?
Co2 O7 2.046(6) . ?
Co2 N6 2.103(6) . ?
Co2 N5 2.159(7) . ?
Co2 N4 2.172(8) . ?
Co2 O10 2.357(12) . ?
S1 C15 1.765(5) 2_655 ?
S1 C1 1.781(5) . ?
C1 C6 1.383(7) . ?
C1 C2 1.416(7) . ?
C2 C3 1.397(7) . ?
C2 S2 1.773(5) . ?
C3 C4 1.368(7) . ?
C3 S3 1.784(5) . ?
C4 C5 1.415(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(7) . ?
C5 C9 1.500(7) . ?
C6 H6 0.9500 . ?
S2 C7 1.803(5) . ?
C7 C8 1.515(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.228(7) . ?
C8 O2 1.263(6) . ?
C9 C12 1.480(9) . ?
C9 C10 1.505(9) . ?
C9 C11 1.548(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.777(5) . ?
C13 C18 1.396(7) . ?
C13 C14 1.406(7) . ?
C14 C15 1.415(7) . ?
C14 S4 1.775(5) . ?
C15 C16 1.392(7) . ?
C15 S1 1.765(5) 2_655 ?
C16 C17 1.397(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(7) . ?
C17 C21 1.507(7) . ?
C18 H18 0.9500 . ?
S4 C19 1.801(6) . ?
C19 C20 1.501(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.203(8) . ?
C20 O3 1.257(8) . ?
C21 C23 1.461(9) . ?
C21 C22 1.463(12) . ?
C21 C24 1.571(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S5 C25 1.780(5) . ?
S5 C25 1.780(5) 2_656 ?
C25 C26 1.389(7) . ?
C25 C30 1.397(7) . ?
C26 C27 1.393(7) . ?
C26 S6 1.787(5) . ?
C27 C28 1.392(7) . ?
C27 S7 1.773(6) . ?
C28 C29 1.405(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(7) . ?
C29 C33 1.536(8) . ?
C30 H30 0.9500 . ?
S6 C31 1.756(6) . ?
C31 C32 1.511(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O6 1.222(8) . ?
C32 O5 1.251(7) . ?
O5 Co1 2.089(4) 4 ?
C33 C36 1.464(10) . ?
C33 C35 1.471(12) . ?
C33 C34 1.536(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S7 C37 1.781(6) . ?
C37 C38 1.389(7) . ?
C37 C42 1.393(8) . ?
C38 C39 1.430(8) . ?
C38 S8 1.756(6) . ?
C39 C40 1.370(8) . ?
C39 S9 1.776(5) . ?
C40 C41 1.400(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(8) . ?
C41 C45 1.504(8) . ?
C42 H42 0.9500 . ?
S8 C43 1.732(9) . ?
C43 C44 1.615(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O7 1.166(7) . ?
C44 O8 1.295(7) . ?
C45 C47 1.468(11) . ?
C45 C46 1.484(10) . ?
C45 C48 1.591(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S9 C39 1.776(5) 2_656 ?
N1 C53 1.330(7) . ?
N1 C49 1.348(7) . ?
C49 C50 1.356(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.420(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.357(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
N2 C54 1.298(8) . ?
N2 C58 1.304(8) . ?
C54 C55 1.375(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.353(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.361(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.438(11) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N3 C59 1.330(7) . ?
N3 C63 1.340(7) . ?
C59 C60 1.356(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.375(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.364(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N4 C64 1.256(10) . ?
N4 C68 1.343(12) . ?
C64 C65 1.415(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.441(15) . ?
C65 H65 0.9500 . ?
C66 C67 1.322(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.506(13) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
N5 C73 1.333(9) . ?
N5 C69 1.369(10) . ?
C69 C70 1.410(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.329(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.348(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(11) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
N6 C78 1.318(10) . ?
N6 C74 1.375(10) . ?
C74 C75 1.380(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.369(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.348(12) . ?
C76 H76 0.9500 . ?
C77 C78 1.360(12) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 O11 1.479(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O11 H11 0.8400 . ?
C80 O12 1.460(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O12 H12 0.8400 . ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O5 174.41(17) . 4_545 ?
O2 Co1 O9 96.37(16) . . ?
O5 Co1 O9 88.49(16) 4_545 . ?
O2 Co1 N1 91.94(17) . . ?
O5 Co1 N1 90.57(17) 4_545 . ?
O9 Co1 N1 92.64(17) . . ?
O2 Co1 N3 89.02(16) . . ?
O5 Co1 N3 88.46(16) 4_545 . ?
O9 Co1 N3 87.30(16) . . ?
N1 Co1 N3 179.04(19) . . ?
O2 Co1 N2 87.15(18) . . ?
O5 Co1 N2 88.00(17) 4_545 . ?
O9 Co1 N2 176.48(18) . . ?
N1 Co1 N2 87.06(18) . . ?
N3 Co1 N2 92.94(17) . . ?
O3 Co2 O7 177.9(2) . . ?
O3 Co2 N6 91.5(2) . . ?
O7 Co2 N6 89.7(2) . . ?
O3 Co2 N5 88.5(2) . . ?
O7 Co2 N5 89.7(2) . . ?
N6 Co2 N5 96.4(2) . . ?
O3 Co2 N4 89.4(2) . . ?
O7 Co2 N4 89.5(2) . . ?
N6 Co2 N4 178.2(3) . . ?
N5 Co2 N4 85.3(3) . . ?
O3 Co2 O10 91.4(3) . . ?
O7 Co2 O10 90.3(3) . . ?
N6 Co2 O10 90.9(4) . . ?
N5 Co2 O10 172.8(4) . . ?
N4 Co2 O10 87.5(4) . . ?
C15 S1 C1 104.2(2) 2_655 . ?
C6 C1 C2 121.1(5) . . ?
C6 C1 S1 116.1(4) . . ?
C2 C1 S1 122.7(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 S2 121.6(4) . . ?
C1 C2 S2 121.9(4) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C3 S3 116.8(4) . . ?
C2 C3 S3 121.6(4) . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 115.8(5) . . ?
C6 C5 C9 122.4(5) . . ?
C4 C5 C9 121.7(5) . . ?
C1 C6 C5 122.4(5) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C2 S2 C7 99.7(2) . . ?
C8 C7 S2 110.7(4) . . ?
C8 C7 H7A 109.5 . . ?
S2 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O1 C8 O2 128.6(5) . . ?
O1 C8 C7 117.5(5) . . ?
O2 C8 C7 113.9(5) . . ?
C8 O2 Co1 146.1(4) . . ?
C12 C9 C5 115.4(5) . . ?
C12 C9 C10 110.6(7) . . ?
C5 C9 C10 109.8(5) . . ?
C12 C9 C11 107.7(7) . . ?
C5 C9 C11 109.4(5) . . ?
C10 C9 C11 103.3(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 S3 C3 103.5(2) . . ?
C18 C13 C14 119.9(5) . . ?
C18 C13 S3 117.0(4) . . ?
C14 C13 S3 123.0(4) . . ?
C13 C14 C15 117.4(4) . . ?
C13 C14 S4 119.6(4) . . ?
C15 C14 S4 122.9(4) . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 S1 116.5(4) . 2_655 ?
C14 C15 S1 123.5(4) . 2_655 ?
C15 C16 C17 122.9(5) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 116.2(5) . . ?
C18 C17 C21 122.2(5) . . ?
C16 C17 C21 121.5(5) . . ?
C17 C18 C13 123.6(5) . . ?
C17 C18 H18 118.2 . . ?
C13 C18 H18 118.2 . . ?
C14 S4 C19 100.3(3) . . ?
C20 C19 S4 110.9(5) . . ?
C20 C19 H19A 109.5 . . ?
S4 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
S4 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
O4 C20 O3 124.0(7) . . ?
O4 C20 C19 118.6(7) . . ?
O3 C20 C19 117.2(6) . . ?
C20 O3 Co2 137.7(5) . . ?
C23 C21 C22 107.9(8) . . ?
C23 C21 C17 116.1(5) . . ?
C22 C21 C17 109.1(6) . . ?
C23 C21 C24 107.0(7) . . ?
C22 C21 C24 109.6(10) . . ?
C17 C21 C24 107.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 S5 C25 103.5(3) . 2_656 ?
C26 C25 C30 119.8(5) . . ?
C26 C25 S5 123.5(4) . . ?
C30 C25 S5 116.5(4) . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 S6 122.2(4) . . ?
C25 C26 S6 119.4(4) . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 S7 122.8(4) . . ?
C28 C27 S7 116.5(4) . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 C33 122.7(5) . . ?
C28 C29 C33 119.9(5) . . ?
C29 C30 C25 122.7(5) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.6 . . ?
C31 S6 C26 99.9(3) . . ?
C32 C31 S6 109.9(5) . . ?
C32 C31 H31A 109.7 . . ?
S6 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
S6 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O6 C32 O5 125.4(6) . . ?
O6 C32 C31 118.7(6) . . ?
O5 C32 C31 115.8(6) . . ?
C32 O5 Co1 132.8(4) . 4 ?
C36 C33 C35 114.8(9) . . ?
C36 C33 C29 113.3(5) . . ?
C35 C33 C29 107.4(6) . . ?
C36 C33 C34 102.3(9) . . ?
C35 C33 C34 110.2(10) . . ?
C29 C33 C34 108.6(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 S7 C37 103.2(2) . . ?
C38 C37 C42 120.9(5) . . ?
C38 C37 S7 123.1(5) . . ?
C42 C37 S7 115.9(4) . . ?
C37 C38 C39 116.7(5) . . ?
C37 C38 S8 123.1(4) . . ?
C39 C38 S8 120.1(4) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 S9 115.7(4) . . ?
C38 C39 S9 123.5(4) . . ?
C39 C40 C41 122.3(5) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 116.5(5) . . ?
C42 C41 C45 122.6(5) . . ?
C40 C41 C45 120.8(6) . . ?
C41 C42 C37 122.5(5) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
C43 S8 C38 101.0(4) . . ?
C44 C43 S8 113.5(7) . . ?
C44 C43 H43A 108.9 . . ?
S8 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
S8 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
O7 C44 O8 142.4(9) . . ?
O7 C44 C43 121.6(7) . . ?
O8 C44 C43 90.9(6) . . ?
C44 O7 Co2 119.4(5) . . ?
C47 C45 C46 115.2(8) . . ?
C47 C45 C41 111.2(6) . . ?
C46 C45 C41 113.1(6) . . ?
C47 C45 C48 102.5(8) . . ?
C46 C45 C48 105.2(8) . . ?
C41 C45 C48 108.7(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 S9 C39 105.7(3) . 2_656 ?
C53 N1 C49 116.9(5) . . ?
C53 N1 Co1 122.4(4) . . ?
C49 N1 Co1 120.6(4) . . ?
N1 C49 C50 123.9(6) . . ?
N1 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C49 C50 C51 118.1(7) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 H50 121.0 . . ?
C50 C51 C52 119.6(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 116.5(7) . . ?
C53 C52 H52 121.8 . . ?
C51 C52 H52 121.8 . . ?
N1 C53 C52 125.0(6) . . ?
N1 C53 H53 117.5 . . ?
C52 C53 H53 117.5 . . ?
C54 N2 C58 117.1(6) . . ?
C54 N2 Co1 122.2(5) . . ?
C58 N2 Co1 120.7(5) . . ?
N2 C54 C55 123.7(8) . . ?
N2 C54 H54 118.2 . . ?
C55 C54 H54 118.1 . . ?
C56 C55 C54 121.1(9) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C55 C56 C57 116.7(8) . . ?
C55 C56 H56 121.6 . . ?
C57 C56 H56 121.6 . . ?
C56 C57 C58 118.4(9) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
N2 C58 C57 122.8(8) . . ?
N2 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C59 N3 C63 117.7(5) . . ?
C59 N3 Co1 121.6(4) . . ?
C63 N3 Co1 120.7(4) . . ?
N3 C59 C60 123.6(6) . . ?
N3 C59 H59 118.2 . . ?
C60 C59 H59 118.2 . . ?
C59 C60 C61 118.8(6) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 H60 120.6 . . ?
C62 C61 C60 118.2(6) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C63 C62 C61 119.6(6) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
N3 C63 C62 122.0(6) . . ?
N3 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C64 N4 C68 114.8(10) . . ?
C64 N4 Co2 126.6(8) . . ?
C68 N4 Co2 117.3(6) . . ?
N4 C64 C65 125.0(12) . . ?
N4 C64 H64 117.5 . . ?
C65 C64 H64 117.5 . . ?
C64 C65 C66 118.8(11) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C67 C66 C65 120.1(13) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 113.1(13) . . ?
C66 C67 H67 123.5 . . ?
C68 C67 H67 123.5 . . ?
N4 C68 C67 127.5(11) . . ?
N4 C68 H68 116.3 . . ?
C67 C68 H68 116.3 . . ?
C73 N5 C69 115.5(8) . . ?
C73 N5 Co2 120.8(5) . . ?
C69 N5 Co2 122.9(6) . . ?
N5 C69 C70 122.5(9) . . ?
N5 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 118.2(10) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 120.8(10) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.2(8) . . ?
C71 C72 H72 120.4 . . ?
C73 C72 H72 120.4 . . ?
N5 C73 C72 123.5(7) . . ?
N5 C73 H73 118.3 . . ?
C72 C73 H73 118.3 . . ?
C78 N6 C74 110.9(7) . . ?
C78 N6 Co2 126.0(6) . . ?
C74 N6 Co2 123.0(5) . . ?
N6 C74 C75 124.7(7) . . ?
N6 C74 H74 117.6 . . ?
C75 C74 H74 117.6 . . ?
C76 C75 C74 118.4(8) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C75 C76 C77 119.3(9) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C78 C77 C76 116.9(9) . . ?
C78 C77 H77 121.6 . . ?
C76 C77 H77 121.6 . . ?
N6 C78 C77 129.5(8) . . ?
N6 C78 H78 115.3 . . ?
C77 C78 H78 115.3 . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C79 O11 H11 109.5 . . ?
O12 C80 H80A 109.5 . . ?
O12 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O12 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C80 O12 H12 109.5 . . ?


_refine_diff_density_max         1.064
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.133

_shelxl_version_number           2014/6



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 0.750 0.250 0.000 43 3 ' '
2 0.250 0.750 0.000 43 3 ' '
3 1.000 0.362 0.250 371 11 ' '
4 0.500 0.862 0.250 371 11 ' '
5 0.500 0.393 0.250 103 34 ' '
6 1.000 0.893 0.250 103 34 ' '
7 0.251 0.250 0.501 43 2 ' '
8 0.751 0.750 0.501 43 2 ' '
9 0.500 0.138 0.750 370 11 ' '
10 1.000 0.638 0.750 370 11 ' '
11 1.000 0.107 0.750 103 29 ' '
12 0.500 0.607 0.750 103 29 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3422b_a
_database_code_depnum_ccdc_archive 'CCDC 1563047'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H86 N6 Ni2 O10 S8,C1.25 H1.25 N0.25,2(C0.5 H2 O0.5)'
_chemical_formula_sum            'C80.75 H93.25 N6.25 Ni2 O11.50 S8'
_chemical_formula_weight         1709.26

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.5031(8)
_cell_length_b                   45.605(2)
_cell_length_c                   19.9347(9)
_cell_angle_alpha                90
_cell_angle_beta                 122.2980(10)
_cell_angle_gamma                90
_cell_volume                     18829.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    22000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             7180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.632
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22682
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_v_R_equivalents   0.032
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             22682
_reflns_number_gt                8719
_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.
Because we didn't identify the solvents we used the 
squezze command
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1135P)²] 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         22682
_refine_ls_number_parameters     999
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1203
_refine_ls_wR_factor_ref         0.3364
_refine_ls_wR_factor_gt          0.2951
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.024

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
Ni1 Ni 0.11577(5) 0.29320(2) 0.58825(7) 0.0811(4) Uani 1 1 d . . . . .
S1 S -0.01656(8) 0.41586(3) 0.43670(10) 0.0390(4) Uani 1 1 d . . . . .
C1 C 0.0440(3) 0.43323(12) 0.4273(4) 0.0335(14) Uani 1 1 d . . . . .
C2 C 0.0864(3) 0.41781(12) 0.4145(3) 0.0341(14) Uani 1 1 d . . . . .
C3 C 0.1329(3) 0.43429(12) 0.4084(4) 0.0325(14) Uani 1 1 d . . . . .
C4 C 0.1365(3) 0.46449(12) 0.4199(4) 0.0364(15) Uani 1 1 d . . . . .
H4 H 0.1682 0.4752 0.4165 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0961(3) 0.47961(13) 0.4362(4) 0.0367(15) Uani 1 1 d . . . . .
C6 C 0.0502(3) 0.46369(13) 0.4387(4) 0.0408(15) Uani 1 1 d . . . . .
H6 H 0.0210 0.4736 0.4485 0.049 Uiso 1 1 calc R U . . .
S2 S 0.08272(7) 0.37876(3) 0.40843(10) 0.0403(4) Uani 1 1 d . . . . .
C7 C 0.1585(3) 0.36852(15) 0.4941(5) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.1935 0.3740 0.4856 0.073 Uiso 1 1 calc R U . . .
H7B H 0.1651 0.3798 0.5403 0.073 Uiso 1 1 calc R U . . .
C8 C 0.1638(4) 0.33680(15) 0.5131(5) 0.061(2) Uani 1 1 d . . . . .
O1 O 0.1212(2) 0.32704(11) 0.5246(4) 0.0780(18) Uani 1 1 d . . . . .
O2 O 0.2110(4) 0.32344(15) 0.5239(6) 0.144(4) Uani 1 1 d . . . . .
C9 C 0.1002(3) 0.51266(13) 0.4475(5) 0.0512(19) Uani 1 1 d . . . . .
C10 C 0.1223(7) 0.5194(2) 0.5361(8) 0.132(5) Uani 1 1 d . . . . .
H10A H 0.1596 0.5071 0.5719 0.198 Uiso 1 1 calc R U . . .
H10B H 0.0867 0.5150 0.5437 0.198 Uiso 1 1 calc R U . . .
H10C H 0.1342 0.5401 0.5478 0.198 Uiso 1 1 calc R U . . .
C11 C 0.0358(5) 0.5270(2) 0.3935(10) 0.175(8) Uani 1 1 d . . . . .
H11A H 0.0419 0.5481 0.3906 0.263 Uiso 1 1 calc R U . . .
H11B H 0.0081 0.5238 0.4145 0.263 Uiso 1 1 calc R U . . .
H11C H 0.0154 0.5184 0.3404 0.263 Uiso 1 1 calc R U . . .
C12 C 0.1500(5) 0.52711(17) 0.4373(7) 0.101(4) Uani 1 1 d . . . . .
H12A H 0.1898 0.5155 0.4642 0.151 Uiso 1 1 calc R U . . .
H12B H 0.1589 0.5468 0.4603 0.151 Uiso 1 1 calc R U . . .
H12C H 0.1341 0.5285 0.3806 0.151 Uiso 1 1 calc R U . . .
S3 S 0.19155(7) 0.41858(3) 0.39286(10) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.1440(3) 0.40094(11) 0.2976(4) 0.0348(14) Uani 1 1 d . . . . .
C14 C 0.1040(3) 0.41618(11) 0.2281(4) 0.0282(13) Uani 1 1 d . . . . .
C15 C 0.0690(3) 0.39974(12) 0.1594(4) 0.0351(14) Uani 1 1 d . . . . .
C16 C 0.0757(3) 0.36886(12) 0.1600(4) 0.0374(15) Uani 1 1 d . . . . .
H16 H 0.0505 0.3581 0.1122 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1191(3) 0.35421(11) 0.2303(4) 0.0383(16) Uani 1 1 d . . . . .
C18 C 0.1523(3) 0.37066(13) 0.2980(4) 0.0413(16) Uani 1 1 d . . . . .
H18 H 0.1818 0.3612 0.3467 0.050 Uiso 1 1 calc R U . . .
S4 S 0.09717(7) 0.45511(3) 0.22524(10) 0.0371(4) Uani 1 1 d . . . . .
C19 C 0.1762(3) 0.46517(12) 0.2463(4) 0.0370(15) Uani 1 1 d . . . . .
H19A H 0.2094 0.4535 0.2919 0.044 Uiso 1 1 calc R U . . .
H19B H 0.1790 0.4604 0.1998 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1900(4) 0.49704(13) 0.2650(4) 0.0433(16) Uani 1 1 d . . . . .
O3 O 0.2491(2) 0.50382(9) 0.3012(3) 0.0523(12) Uani 1 1 d . . . . .
O4 O 0.1437(3) 0.51371(10) 0.2418(4) 0.0811(19) Uani 1 1 d . . . . .
C21 C 0.1264(3) 0.32080(13) 0.2311(4) 0.0543(19) Uani 1 1 d D . . . .
C22 C 0.0919(9) 0.3097(3) 0.2691(10) 0.091(8) Uani 0.5 1 d D . P . .
H22A H 0.0453 0.3098 0.2302 0.136 Uiso 0.5 1 calc R U P . .
H22B H 0.1017 0.3224 0.3139 0.136 Uiso 0.5 1 calc R U P . .
H22C H 0.1061 0.2897 0.2883 0.136 Uiso 0.5 1 calc R U P . .
C23 C 0.1049(9) 0.3076(3) 0.1490(9) 0.114(11) Uani 0.5 1 d D . P . .
H23A H 0.1033 0.2862 0.1516 0.171 Uiso 0.5 1 calc R U P . .
H23B H 0.1358 0.3131 0.1344 0.171 Uiso 0.5 1 calc R U P . .
H23C H 0.0620 0.3150 0.1091 0.171 Uiso 0.5 1 calc R U P . .
C24 C 0.2001(7) 0.3131(4) 0.2896(9) 0.084(6) Uani 0.5 1 d D . P . .
H24A H 0.2109 0.3144 0.3445 0.126 Uiso 0.5 1 calc R U P . .
H24B H 0.2267 0.3270 0.2817 0.126 Uiso 0.5 1 calc R U P . .
H24C H 0.2083 0.2931 0.2790 0.126 Uiso 0.5 1 calc R U P . .
C23A C 0.0785(7) 0.3064(3) 0.1511(7) 0.114(11) Uani 0.5 1 d D . P . .
H23D H 0.0917 0.3103 0.1135 0.171 Uiso 0.5 1 calc R U P . .
H23E H 0.0352 0.3144 0.1303 0.171 Uiso 0.5 1 calc R U P . .
H23F H 0.0779 0.2851 0.1584 0.171 Uiso 0.5 1 calc R U P . .
C22A C 0.1202(8) 0.3069(3) 0.2990(10) 0.091(8) Uani 0.5 1 d D . P . .
H22D H 0.0864 0.2919 0.2764 0.136 Uiso 0.5 1 calc R U P . .
H22E H 0.1090 0.3223 0.3240 0.136 Uiso 0.5 1 calc R U P . .
H22F H 0.1615 0.2980 0.3388 0.136 Uiso 0.5 1 calc R U P . .
C24A C 0.1961(6) 0.3149(4) 0.2530(10) 0.084(6) Uani 0.5 1 d D . P . .
H24D H 0.2050 0.2938 0.2607 0.126 Uiso 0.5 1 calc R U P . .
H24E H 0.2265 0.3253 0.3022 0.126 Uiso 0.5 1 calc R U P . .
H24F H 0.2012 0.3219 0.2102 0.126 Uiso 0.5 1 calc R U P . .
N1 N 0.0711(7) 0.2663(3) 0.4880(5) 0.106(4) Uani 1 1 d . . . . .
C25 C 0.0327(7) 0.2438(3) 0.4785(5) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.0236 0.2412 0.5190 0.127 Uiso 1 1 calc R U . . .
C26 C 0.0048(6) 0.2239(2) 0.4173(7) 0.106(4) Uani 1 1 d . . . . .
H26 H -0.0224 0.2086 0.4153 0.127 Uiso 1 1 calc R U . . .
C27 C 0.0177(6) 0.2272(2) 0.3617(8) 0.118(4) Uani 1 1 d . . . . .
H27 H 0.0012 0.2139 0.3187 0.141 Uiso 1 1 calc R U . . .
C28 C 0.0557(7) 0.2506(3) 0.3672(9) 0.131(5) Uani 1 1 d . . . . .
H28 H 0.0657 0.2541 0.3279 0.157 Uiso 1 1 calc R U . . .
C29 C 0.0781(5) 0.2684(2) 0.4315(8) 0.102(4) Uani 1 1 d . . . . .
H29 H 0.1028 0.2848 0.4331 0.122 Uiso 1 1 calc R U . . .
N2 N 0.0305(3) 0.31142(14) 0.5672(4) 0.0700(19) Uani 1 1 d . . . . .
C30 C -0.0131(6) 0.2979(2) 0.5826(6) 0.100(4) Uani 1 1 d . . . . .
H30 H -0.0078 0.2773 0.5924 0.120 Uiso 1 1 calc R U . . .
C31 C -0.0604(6) 0.3104(3) 0.5850(7) 0.103(4) Uani 1 1 d . . . . .
H31 H -0.0877 0.2992 0.5956 0.123 Uiso 1 1 calc R U . . .
C32 C -0.0688(5) 0.3389(3) 0.5721(6) 0.096(3) Uani 1 1 d . . . . .
H32 H -0.1015 0.3486 0.5757 0.115 Uiso 1 1 calc R U . . .
C33 C -0.0299(4) 0.3553(2) 0.5531(6) 0.089(3) Uani 1 1 d . . . . .
H33 H -0.0365 0.3758 0.5425 0.107 Uiso 1 1 calc R U . . .
C34 C 0.0170(4) 0.3410(2) 0.5506(5) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.0425 0.3518 0.5366 0.089 Uiso 1 1 calc R U . . .
N3 N 0.1597(3) 0.32125(12) 0.6942(3) 0.102(3) Uani 1 1 d G . . . .
C35 C 0.1357(3) 0.32021(16) 0.7435(5) 0.141(5) Uani 1 1 d G . . . .
H35 H 0.1025 0.3067 0.7330 0.169 Uiso 1 1 calc R U . . .
C36 C 0.1601(4) 0.33900(19) 0.8083(5) 0.125(4) Uani 1 1 d G . . . .
H36 H 0.1437 0.3383 0.8420 0.150 Uiso 1 1 calc R U . . .
C37 C 0.2086(4) 0.35882(15) 0.8237(4) 0.121(4) Uani 1 1 d G . . . .
H37 H 0.2253 0.3717 0.8680 0.145 Uiso 1 1 calc R U . . .
C38 C 0.2326(3) 0.35986(13) 0.7744(5) 0.111(4) Uani 1 1 d G . . . .
H38 H 0.2657 0.3734 0.7850 0.133 Uiso 1 1 calc R U . . .
C39 C 0.2081(3) 0.34108(14) 0.7097(4) 0.103(3) Uani 1 1 d G . . . .
H39 H 0.2246 0.3418 0.6760 0.124 Uiso 1 1 calc R U . . .
O5 O 0.2091(5) 0.2770(2) 0.6116(13) 0.220(10) Uani 1 1 d D . . . .
H5D H 0.232(5) 0.291(2) 0.645(5) 0.286 Uiso 1 1 d D U . . .
H5E H 0.231(4) 0.2645(18) 0.598(7) 0.286 Uiso 1 1 d D U . . .
Ni2 Ni 0.31461(4) 0.53612(2) 0.36748(5) 0.0384(3) Uani 1 1 d . . . . .
S5 S 0.5000 0.57959(4) 0.7500 0.0428(6) Uani 1 2 d S T P . .
C40 C 0.5539(3) 0.60385(12) 0.7421(4) 0.0358(15) Uani 1 1 d . . . . .
C41 C 0.5333(3) 0.62213(13) 0.6761(4) 0.0351(14) Uani 1 1 d . . . . .
C42 C 0.5790(3) 0.63945(13) 0.6755(4) 0.0350(14) Uani 1 1 d . . . . .
C43 C 0.6439(3) 0.63661(14) 0.7351(4) 0.0415(16) Uani 1 1 d . . . . .
H43 H 0.6750 0.6480 0.7320 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6647(3) 0.61765(13) 0.7988(4) 0.0401(16) Uani 1 1 d . . . . .
C45 C 0.6184(3) 0.60264(12) 0.8018(4) 0.0344(14) Uani 1 1 d . . . . .
H45 H 0.6307 0.5908 0.8469 0.041 Uiso 1 1 calc R U . . .
S6 S 0.45001(8) 0.62263(4) 0.59719(11) 0.0474(4) Uani 1 1 d . . . . .
C46 C 0.4546(4) 0.60321(18) 0.5213(5) 0.066(2) Uani 1 1 d . . . . .
H46A H 0.4673 0.6169 0.4933 0.079 Uiso 1 1 calc R U . . .
H46B H 0.4874 0.5875 0.5457 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3897(4) 0.59032(16) 0.4640(4) 0.057(2) Uani 1 1 d . . . . .
O6 O 0.3886(2) 0.56474(9) 0.4413(3) 0.0461(11) Uani 1 1 d . . . . .
O7 O 0.3404(3) 0.60578(13) 0.4417(4) 0.118(3) Uani 1 1 d . . . . .
C48 C 0.7355(3) 0.61636(16) 0.8648(5) 0.057(2) Uani 1 1 d . . . . .
C49 C 0.7728(5) 0.6054(4) 0.8317(8) 0.131(5) Uani 1 1 d . . . . .
H49A H 0.8142 0.6157 0.8565 0.197 Uiso 1 1 calc R U . . .
H49B H 0.7485 0.6088 0.7742 0.197 Uiso 1 1 calc R U . . .
H49C H 0.7806 0.5843 0.8422 0.197 Uiso 1 1 calc R U . . .
C50 C 0.7483(4) 0.6012(3) 0.9367(6) 0.131(5) Uani 1 1 d . . . . .
H50A H 0.7217 0.5834 0.9218 0.197 Uiso 1 1 calc R U . . .
H50B H 0.7378 0.6142 0.9674 0.197 Uiso 1 1 calc R U . . .
H50C H 0.7941 0.5957 0.9689 0.197 Uiso 1 1 calc R U . . .
C51 C 0.7618(6) 0.6480(3) 0.8932(9) 0.131(5) Uani 1 1 d . . . . .
H51A H 0.7349 0.6581 0.9087 0.197 Uiso 1 1 calc R U . . .
H51B H 0.7607 0.6587 0.8499 0.197 Uiso 1 1 calc R U . . .
H51C H 0.8064 0.6470 0.9388 0.197 Uiso 1 1 calc R U . . .
S7 S 0.56008(8) 0.66486(4) 0.59777(10) 0.0441(4) Uani 1 1 d . . . . .
C52 C 0.5095(3) 0.69122(12) 0.6060(4) 0.0386(15) Uani 1 1 d . . . . .
C53 C 0.5296(3) 0.70850(12) 0.6730(4) 0.0378(15) Uani 1 1 d . . . . .
C54 C 0.4831(3) 0.72752(12) 0.6699(4) 0.0406(16) Uani 1 1 d . . . . .
C55 C 0.4229(3) 0.73059(14) 0.6024(4) 0.0461(17) Uani 1 1 d . . . . .
H55 H 0.3930 0.7437 0.6029 0.055 Uiso 1 1 calc R U . . .
C56 C 0.4043(3) 0.71491(14) 0.5325(4) 0.0425(16) Uani 1 1 d . . . . .
C57 C 0.4480(3) 0.69449(14) 0.5375(4) 0.0431(16) Uani 1 1 d . . . . .
H57 H 0.4359 0.6823 0.4931 0.052 Uiso 1 1 calc R U . . .
S8 S 0.60748(10) 0.70539(4) 0.75917(12) 0.0598(5) Uani 1 1 d D . . . .
C58 C 0.6544(6) 0.7137(2) 0.7273(9) 0.079(6) Uani 0.5 1 d D . P . .
H58A H 0.6404 0.7026 0.6780 0.095 Uiso 0.5 1 calc R U P . .
H58B H 0.6991 0.7076 0.7674 0.095 Uiso 0.5 1 calc R U P . .
C58A C 0.6420(7) 0.7387(3) 0.7835(10) 0.066(4) Uani 0.5 1 d D . P . .
H58C H 0.6836 0.7379 0.8351 0.079 Uiso 0.5 1 calc R U P . .
H58D H 0.6134 0.7530 0.7875 0.079 Uiso 0.5 1 calc R U P . .
C59 C 0.6539(4) 0.74872(19) 0.7095(8) 0.104(4) Uani 1 1 d D U . . .
O8 O 0.6087(3) 0.76094(14) 0.6549(4) 0.110(3) Uani 1 1 d D U . . .
O9 O 0.7167(3) 0.74946(13) 0.7366(4) 0.103 Uani 1 1 d D U . . .
C60 C 0.3382(4) 0.71849(17) 0.4594(5) 0.0579(19) Uani 1 1 d . . . . .
C61 C 0.2886(5) 0.7097(4) 0.4744(7) 0.152(6) Uani 1 1 d . . . . .
H61A H 0.2463 0.7165 0.4309 0.227 Uiso 1 1 calc R U . . .
H61B H 0.2978 0.7183 0.5245 0.227 Uiso 1 1 calc R U . . .
H61C H 0.2881 0.6882 0.4779 0.227 Uiso 1 1 calc R U . . .
C62 C 0.3307(5) 0.7052(3) 0.3900(6) 0.122(5) Uani 1 1 d . . . . .
H62A H 0.3401 0.6842 0.3994 0.183 Uiso 1 1 calc R U . . .
H62B H 0.3607 0.7144 0.3779 0.183 Uiso 1 1 calc R U . . .
H62C H 0.2863 0.7080 0.3452 0.183 Uiso 1 1 calc R U . . .
C63 C 0.3250(6) 0.7526(3) 0.4439(7) 0.145(5) Uani 1 1 d . . . . .
H63A H 0.3596 0.7617 0.4402 0.218 Uiso 1 1 calc R U . . .
H63B H 0.3238 0.7616 0.4878 0.218 Uiso 1 1 calc R U . . .
H63C H 0.2835 0.7558 0.3941 0.218 Uiso 1 1 calc R U . . .
S9 S 0.5000 0.75150(5) 0.7500 0.0517(7) Uani 1 2 d S T P . .
N4 N 0.3273(2) 0.51593(11) 0.4712(3) 0.0427(13) Uani 1 1 d . . . . .
C64 C 0.3216(3) 0.48692(15) 0.4753(5) 0.0512(18) Uani 1 1 d . . . . .
H64 H 0.3127 0.4752 0.4313 0.061 Uiso 1 1 calc R U . . .
C65 C 0.3282(3) 0.47312(16) 0.5426(5) 0.0561(19) Uani 1 1 d . . . . .
H65 H 0.3232 0.4525 0.5438 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3418(4) 0.48990(17) 0.6051(5) 0.062(2) Uani 1 1 d . . . . .
H66 H 0.3472 0.4810 0.6514 0.074 Uiso 1 1 calc R U . . .
C67 C 0.3477(4) 0.51945(18) 0.6028(5) 0.064(2) Uani 1 1 d . . . . .
H67 H 0.3566 0.5313 0.6466 0.077 Uiso 1 1 calc R U . . .
C68 C 0.3407(3) 0.53193(15) 0.5352(4) 0.0524(18) Uani 1 1 d . . . . .
H68 H 0.3455 0.5526 0.5339 0.063 Uiso 1 1 calc R U . . .
N5 N 0.3026(3) 0.55710(11) 0.2653(3) 0.0434(13) Uani 1 1 d . . . . .
C69 C 0.2458(3) 0.55357(14) 0.1939(5) 0.0506(18) Uani 1 1 d . . . . .
H69 H 0.2122 0.5422 0.1911 0.061 Uiso 1 1 calc R U . . .
C70 C 0.2368(4) 0.56621(17) 0.1266(5) 0.060(2) Uani 1 1 d . . . . .
H70 H 0.1967 0.5639 0.0777 0.072 Uiso 1 1 calc R U . . .
C71 C 0.2849(4) 0.58212(16) 0.1289(5) 0.057(2) Uani 1 1 d . . . . .
H71 H 0.2795 0.5907 0.0823 0.069 Uiso 1 1 calc R U . . .
C72 C 0.3404(4) 0.58523(17) 0.1999(5) 0.064(2) Uani 1 1 d . . . . .
H72 H 0.3748 0.5963 0.2037 0.077 Uiso 1 1 calc R U . . .
C73 C 0.3478(4) 0.57268(16) 0.2663(5) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.3874 0.5754 0.3155 0.069 Uiso 1 1 calc R U . . .
N6 N 0.3857(3) 0.50855(12) 0.3676(3) 0.0479(14) Uani 1 1 d . . . . .
C74 C 0.3705(4) 0.4829(2) 0.3314(5) 0.081(3) Uani 1 1 d . . . . .
H74 H 0.3269 0.4766 0.3052 0.097 Uiso 1 1 calc R U . . .
C75 C 0.4143(5) 0.4650(2) 0.3296(6) 0.105(4) Uani 1 1 d . . . . .
H75 H 0.4011 0.4465 0.3039 0.126 Uiso 1 1 calc R U . . .
C76 C 0.4763(5) 0.4737(3) 0.3646(7) 0.107(4) Uani 1 1 d . . . . .
H76 H 0.5069 0.4617 0.3621 0.129 Uiso 1 1 calc R U . . .
C77 C 0.4942(5) 0.4999(3) 0.4037(8) 0.118(4) Uani 1 1 d . . . . .
H77 H 0.5376 0.5066 0.4292 0.142 Uiso 1 1 calc R U . . .
C78 C 0.4462(4) 0.51691(19) 0.4050(7) 0.091(3) Uani 1 1 d . . . . .
H78 H 0.4583 0.5348 0.4337 0.109 Uiso 1 1 calc R U . . .
O10 O 0.2488(3) 0.56412(11) 0.3703(3) 0.0608(13) Uani 1 1 d D . . . .
H10D H 0.242(4) 0.5471(7) 0.375(5) 0.085 Uiso 1 1 d D U . . .
H10E H 0.267(4) 0.5787(10) 0.397(4) 0.085 Uiso 1 1 d D U . . .
C79 C 0.0953(4) 0.5838(2) 0.1614(6) 0.095(3) Uani 1 1 d D . . . .
H79A H 0.0483 0.5820 0.1350 0.143 Uiso 1 1 calc R U . . .
H79B H 0.1095 0.5732 0.1306 0.143 Uiso 1 1 calc R U . . .
H79C H 0.1071 0.6045 0.1652 0.143 Uiso 1 1 calc R U . . .
O11 O 0.1268(3) 0.57105(12) 0.2420(4) 0.0851(19) Uani 1 1 d D . . . .
H11 H 0.1045 0.5571 0.2419 0.128 Uiso 1 1 calc R U . . .
N7 N 0.3603(9) 0.3891(4) 0.5134(15) 0.085(5) Uani 0.25 1 d G . P . .
C82 C 0.3423(8) 0.3965(5) 0.4366(13) 0.085(5) Uani 0.25 1 d G . P . .
H82 H 0.3063 0.3871 0.3926 0.102 Uiso 0.25 1 calc R U P . .
C83 C 0.3768(10) 0.4176(5) 0.4241(12) 0.085(5) Uani 0.25 1 d G . P . .
H83 H 0.3644 0.4227 0.3715 0.102 Uiso 0.25 1 calc R U P . .
C84 C 0.4293(10) 0.4314(4) 0.4884(16) 0.085(5) Uani 0.25 1 d G . P . .
H84 H 0.4529 0.4458 0.4799 0.102 Uiso 0.25 1 calc R U P . .
C85 C 0.4474(8) 0.4240(5) 0.5653(13) 0.085(5) Uani 0.25 1 d G . P . .
H85 H 0.4833 0.4334 0.6092 0.102 Uiso 0.25 1 calc R U P . .
C86 C 0.4129(10) 0.4028(5) 0.5778(12) 0.085(5) Uani 0.25 1 d G . P . .
H86 H 0.4252 0.3978 0.6303 0.102 Uiso 0.25 1 calc R U P . .
C81 C 0.3340(9) 0.3179(5) 0.4948(13) 0.148(13) Uani 0.5 1 d D . P . .
H81A H 0.3578 0.3221 0.4690 0.222 Uiso 0.5 1 calc R U P . .
H81B H 0.3004 0.3033 0.4636 0.222 Uiso 0.5 1 calc R U P . .
H81C H 0.3004 0.3033 0.4636 0.222 Uiso 0.5 1 calc R U P . .
O13 O 0.3041(7) 0.3451(3) 0.4999(11) 0.131(7) Uani 0.5 1 d D . P . .
H13 H 0.3170 0.3484 0.5476 0.197 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.047(5) . ?
Ni1 O8 2.051(6) 3_445 ?
Ni1 N2 2.073(7) . ?
Ni1 N1 2.0870(13) . ?
Ni1 N3 2.198(6) . ?
Ni1 O5 2.204(10) . ?
S1 C1 1.779(6) . ?
S1 C15 1.798(7) 2 ?
C1 C2 1.385(8) . ?
C1 C6 1.403(8) . ?
C2 C3 1.424(8) . ?
C2 S2 1.784(6) . ?
C3 C4 1.391(8) . ?
C3 S3 1.775(6) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(8) . ?
C5 C9 1.519(8) . ?
C6 H6 0.9500 . ?
S2 C7 1.788(7) . ?
C7 C8 1.483(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.219(9) . ?
C8 O1 1.264(8) . ?
C9 C12 1.493(10) . ?
C9 C11 1.504(13) . ?
C9 C10 1.577(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.801(6) . ?
C13 C14 1.384(8) . ?
C13 C18 1.395(8) . ?
C14 C15 1.384(8) . ?
C14 S4 1.782(5) . ?
C15 C16 1.417(8) . ?
C15 S1 1.798(7) 2 ?
C16 C17 1.395(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(9) . ?
C17 C21 1.533(8) . ?
C18 H18 0.9500 . ?
S4 C19 1.808(5) . ?
C19 C20 1.493(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.231(8) . ?
C20 O3 1.265(8) . ?
O3 Ni2 2.055(4) . ?
C21 C22 1.493(13) . ?
C21 C23A 1.534(13) . ?
C21 C24A 1.544(12) . ?
C21 C23 1.548(12) . ?
C21 C22A 1.572(12) . ?
C21 C24 1.579(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
N1 C29 1.231(12) . ?
N1 C25 1.3368 . ?
C25 C26 1.372(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.314(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(15) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N2 C34 1.385(10) . ?
N2 C30 1.402(11) . ?
C30 C31 1.317(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.322(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.345(13) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N3 C35 1.3900 . ?
N3 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
O5 H5D 0.88(3) . ?
O5 H5E 0.91(3) . ?
Ni2 O6 2.074(4) . ?
Ni2 O10 2.080(5) . ?
Ni2 N5 2.125(5) . ?
Ni2 N4 2.130(5) . ?
Ni2 N6 2.147(5) . ?
Ni2 H10D 1.94(9) . ?
S5 C40 1.793(6) 2_656 ?
S5 C40 1.793(6) . ?
C40 C45 1.381(8) . ?
C40 C41 1.403(8) . ?
C41 C42 1.375(8) . ?
C41 S6 1.792(6) . ?
C42 C43 1.392(8) . ?
C42 S7 1.787(6) . ?
C43 C44 1.389(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.355(8) . ?
C44 C48 1.517(10) . ?
C45 H45 0.9500 . ?
S6 C46 1.807(7) . ?
C46 C47 1.496(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O6 1.246(8) . ?
C47 O7 1.257(9) . ?
C48 C50 1.466(12) . ?
C48 C49 1.474(13) . ?
C48 C51 1.557(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
S7 C52 1.796(6) . ?
C52 C53 1.394(8) . ?
C52 C57 1.400(9) . ?
C53 C54 1.406(9) . ?
C53 S8 1.764(7) . ?
C54 C55 1.373(9) . ?
C54 S9 1.791(6) . ?
C55 C56 1.408(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(9) . ?
C56 C60 1.499(10) . ?
C57 H57 0.9500 . ?
S8 C58 1.629(13) . ?
S8 C58A 1.679(12) . ?
C58 C59 1.634(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58A C59 1.71(2) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59 O8 1.196(9) . ?
C59 O9 1.331(9) . ?
O8 Ni1 2.051(6) 3 ?
C60 C62 1.430(12) . ?
C60 C61 1.456(14) . ?
C60 C63 1.587(13) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
S9 C54 1.791(6) 2_656 ?
N4 C64 1.338(8) . ?
N4 C68 1.348(8) . ?
C64 C65 1.411(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.343(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.359(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
N5 C73 1.305(8) . ?
N5 C69 1.367(9) . ?
C69 C70 1.366(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.363(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.347(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.363(10) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
N6 C78 1.312(10) . ?
N6 C74 1.317(9) . ?
C74 C75 1.364(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.348(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.368(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.420(12) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O10 H10D 0.815(19) . ?
O10 H10E 0.820(19) . ?
C79 O11 1.480(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O11 H11 0.8400 . ?
N7 C82 1.3900 . ?
N7 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?


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 Ni1 O8 176.8(3) . 3_445 ?
O1 Ni1 N2 88.0(2) . . ?
O8 Ni1 N2 89.7(3) 3_445 . ?
O1 Ni1 N1 91.43(19) . . ?
O8 Ni1 N1 90.9(2) 3_445 . ?
N2 Ni1 N1 94.89(19) . . ?
O1 Ni1 N3 89.8(2) . . ?
O8 Ni1 N3 87.8(3) 3_445 . ?
N2 Ni1 N3 83.3(3) . . ?
N1 Ni1 N3 177.8(2) . . ?
O1 Ni1 O5 88.9(4) . . ?
O8 Ni1 O5 93.4(4) 3_445 . ?
N2 Ni1 O5 176.0(3) . . ?
N1 Ni1 O5 87.7(6) . . ?
N3 Ni1 O5 94.2(6) . . ?
C1 S1 C15 103.4(3) . 2 ?
C2 C1 C6 120.4(5) . . ?
C2 C1 S1 122.9(4) . . ?
C6 C1 S1 116.5(4) . . ?
C1 C2 C3 117.4(5) . . ?
C1 C2 S2 120.2(4) . . ?
C3 C2 S2 122.4(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 S3 116.3(4) . . ?
C2 C3 S3 124.1(4) . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C6 C5 C4 116.9(6) . . ?
C6 C5 C9 120.9(5) . . ?
C4 C5 C9 122.1(5) . . ?
C5 C6 C1 122.7(6) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C2 S2 C7 101.9(3) . . ?
C8 C7 S2 113.7(5) . . ?
C8 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O2 C8 O1 126.1(7) . . ?
O2 C8 C7 118.6(7) . . ?
O1 C8 C7 114.9(7) . . ?
C8 O1 Ni1 135.4(5) . . ?
C12 C9 C11 109.5(9) . . ?
C12 C9 C5 114.3(6) . . ?
C11 C9 C5 111.3(6) . . ?
C12 C9 C10 104.6(7) . . ?
C11 C9 C10 108.5(10) . . ?
C5 C9 C10 108.3(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 S3 C13 103.7(3) . . ?
C14 C13 C18 121.7(6) . . ?
C14 C13 S3 123.0(4) . . ?
C18 C13 S3 115.2(5) . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 S4 120.7(5) . . ?
C13 C14 S4 122.5(4) . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 S1 123.0(4) . 2 ?
C16 C15 S1 115.4(5) . 2 ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 117.4(5) . . ?
C18 C17 C21 122.0(6) . . ?
C16 C17 C21 120.5(6) . . ?
C17 C18 C13 122.0(6) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C14 S4 C19 100.1(2) . . ?
C20 C19 S4 112.1(4) . . ?
C20 C19 H19A 109.2 . . ?
S4 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
S4 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O4 C20 O3 127.4(6) . . ?
O4 C20 C19 117.8(6) . . ?
O3 C20 C19 114.7(6) . . ?
C20 O3 Ni2 143.6(4) . . ?
C22 C21 C23A 93.2(9) . . ?
C22 C21 C17 104.3(7) . . ?
C23A C21 C17 113.3(7) . . ?
C22 C21 C24A 129.7(10) . . ?
C23A C21 C24A 109.7(8) . . ?
C17 C21 C24A 106.2(8) . . ?
C22 C21 C23 116.1(10) . . ?
C23A C21 C23 25.2(7) . . ?
C17 C21 C23 113.8(8) . . ?
C24A C21 C23 86.1(9) . . ?
C22 C21 C22A 24.0(9) . . ?
C23A C21 C22A 110.5(9) . . ?
C17 C21 C22A 110.2(8) . . ?
C24A C21 C22A 106.6(9) . . ?
C23 C21 C22A 128.2(10) . . ?
C22 C21 C24 106.4(9) . . ?
C23A C21 C24 127.6(9) . . ?
C17 C21 C24 108.0(8) . . ?
C24A C21 C24 25.4(8) . . ?
C23 C21 C24 107.7(9) . . ?
C22A C21 C24 82.6(9) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C29 N1 C25 111.2(5) . . ?
C29 N1 Ni1 124.9(5) . . ?
N1 C25 C26 127.7(4) . . ?
N1 C25 H25 116.1 . . ?
C26 C25 H25 116.1 . . ?
C27 C26 C25 116.3(9) . . ?
C27 C26 H26 121.8 . . ?
C25 C26 H26 121.8 . . ?
C26 C27 C28 118.6(12) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C29 C28 C27 116.8(11) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
N1 C29 C28 129.2(8) . . ?
N1 C29 H29 115.4 . . ?
C28 C29 H29 115.4 . . ?
C34 N2 C30 111.7(8) . . ?
C34 N2 Ni1 121.7(5) . . ?
C30 N2 Ni1 125.6(7) . . ?
C31 C30 N2 127.2(10) . . ?
C31 C30 H30 116.4 . . ?
N2 C30 H30 116.4 . . ?
C30 C31 C32 118.0(9) . . ?
C30 C31 H31 121.0 . . ?
C32 C31 H31 121.0 . . ?
C31 C32 C33 121.0(10) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 117.6(10) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 N2 124.4(8) . . ?
C33 C34 H34 117.8 . . ?
N2 C34 H34 117.8 . . ?
C35 N3 C39 120.0 . . ?
C35 N3 Ni1 119.0(4) . . ?
C39 N3 Ni1 120.9(4) . . ?
N3 C35 C36 120.0 . . ?
N3 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 N3 120.0 . . ?
C38 C39 H39 120.0 . . ?
N3 C39 H39 120.0 . . ?
Ni1 O5 H5D 95(7) . . ?
Ni1 O5 H5E 148(7) . . ?
H5D O5 H5E 116(5) . . ?
O3 Ni2 O6 173.20(19) . . ?
O3 Ni2 O10 96.2(2) . . ?
O6 Ni2 O10 89.45(19) . . ?
O3 Ni2 N5 92.6(2) . . ?
O6 Ni2 N5 91.00(19) . . ?
O10 Ni2 N5 92.1(2) . . ?
O3 Ni2 N4 88.48(19) . . ?
O6 Ni2 N4 87.97(18) . . ?
O10 Ni2 N4 87.3(2) . . ?
N5 Ni2 N4 178.8(2) . . ?
O3 Ni2 N6 86.3(2) . . ?
O6 Ni2 N6 88.11(19) . . ?
O10 Ni2 N6 177.5(2) . . ?
N5 Ni2 N6 87.8(2) . . ?
N4 Ni2 N6 92.8(2) . . ?
O3 Ni2 H10D 78.5(15) . . ?
O6 Ni2 H10D 105.9(16) . . ?
O10 Ni2 H10D 23.1(6) . . ?
N5 Ni2 H10D 107.5(19) . . ?
N4 Ni2 H10D 72.3(19) . . ?
N6 Ni2 H10D 158.7(7) . . ?
C40 S5 C40 103.8(4) 2_656 . ?
C45 C40 C41 120.3(5) . . ?
C45 C40 S5 117.2(5) . . ?
C41 C40 S5 122.4(5) . . ?
C42 C41 C40 117.6(5) . . ?
C42 C41 S6 122.4(5) . . ?
C40 C41 S6 120.0(4) . . ?
C41 C42 C43 120.3(6) . . ?
C41 C42 S7 123.0(5) . . ?
C43 C42 S7 116.6(5) . . ?
C44 C43 C42 122.1(6) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 119.0 . . ?
C45 C44 C43 116.6(6) . . ?
C45 C44 C48 122.6(6) . . ?
C43 C44 C48 120.5(6) . . ?
C44 C45 C40 122.8(6) . . ?
C44 C45 H45 118.6 . . ?
C40 C45 H45 118.6 . . ?
C41 S6 C46 100.2(3) . . ?
C47 C46 S6 108.4(5) . . ?
C47 C46 H46A 110.0 . . ?
S6 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
S6 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O6 C47 O7 124.4(6) . . ?
O6 C47 C46 117.0(7) . . ?
O7 C47 C46 118.6(6) . . ?
C47 O6 Ni2 133.5(4) . . ?
C50 C48 C49 114.6(9) . . ?
C50 C48 C44 114.6(6) . . ?
C49 C48 C44 108.7(8) . . ?
C50 C48 C51 104.6(10) . . ?
C49 C48 C51 104.0(11) . . ?
C44 C48 C51 109.8(6) . . ?
C48 C49 H49A 109.4 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.4 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C42 S7 C52 103.1(3) . . ?
C53 C52 C57 121.2(6) . . ?
C53 C52 S7 123.9(5) . . ?
C57 C52 S7 114.7(5) . . ?
C52 C53 C54 116.4(6) . . ?
C52 C53 S8 122.1(5) . . ?
C54 C53 S8 121.4(5) . . ?
C55 C54 C53 121.7(6) . . ?
C55 C54 S9 115.3(5) . . ?
C53 C54 S9 122.8(5) . . ?
C54 C55 C56 121.9(6) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C57 C56 C55 116.2(6) . . ?
C57 C56 C60 122.5(6) . . ?
C55 C56 C60 121.1(6) . . ?
C56 C57 C52 122.1(6) . . ?
C56 C57 H57 118.9 . . ?
C52 C57 H57 118.9 . . ?
C58 S8 C58A 63.3(7) . . ?
C58 S8 C53 102.9(5) . . ?
C58A S8 C53 108.9(6) . . ?
S8 C58 C59 112.8(8) . . ?
S8 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
S8 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
S8 C58A C59 106.5(9) . . ?
S8 C58A H58C 110.4 . . ?
C59 C58A H58C 110.4 . . ?
S8 C58A H58D 110.4 . . ?
C59 C58A H58D 110.4 . . ?
H58C C58A H58D 108.6 . . ?
O8 C59 O9 131.7(11) . . ?
O8 C59 C58 123.3(8) . . ?
O9 C59 C58 93.6(7) . . ?
O8 C59 C58A 114.0(10) . . ?
O9 C59 C58A 110.4(10) . . ?
C58 C59 C58A 62.4(8) . . ?
C59 O8 Ni1 124.5(7) . 3 ?
C62 C60 C61 113.2(9) . . ?
C62 C60 C56 114.0(7) . . ?
C61 C60 C56 110.9(7) . . ?
C62 C60 C63 108.6(9) . . ?
C61 C60 C63 101.9(9) . . ?
C56 C60 C63 107.3(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C54 S9 C54 104.7(4) 2_656 . ?
C64 N4 C68 117.3(6) . . ?
C64 N4 Ni2 121.4(5) . . ?
C68 N4 Ni2 121.3(4) . . ?
N4 C64 C65 122.5(7) . . ?
N4 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C66 C65 C64 118.2(7) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C65 C66 C67 120.8(8) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C68 118.7(7) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
N4 C68 C67 122.5(7) . . ?
N4 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C73 N5 C69 117.6(6) . . ?
C73 N5 Ni2 123.2(5) . . ?
C69 N5 Ni2 119.2(4) . . ?
N5 C69 C70 120.9(6) . . ?
N5 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C71 C70 C69 120.5(7) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C72 C71 C70 117.5(7) . . ?
C72 C71 H71 121.3 . . ?
C70 C71 H71 121.3 . . ?
C71 C72 C73 120.8(7) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
N5 C73 C72 122.8(7) . . ?
N5 C73 H73 118.6 . . ?
C72 C73 H73 118.6 . . ?
C78 N6 C74 118.1(6) . . ?
C78 N6 Ni2 120.1(5) . . ?
C74 N6 Ni2 121.8(5) . . ?
N6 C74 C75 123.4(9) . . ?
N6 C74 H74 118.3 . . ?
C75 C74 H74 118.3 . . ?
C76 C75 C74 119.8(9) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C77 118.7(9) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.6 . . ?
C76 C77 C78 118.1(9) . . ?
C76 C77 H77 120.9 . . ?
C78 C77 H77 121.0 . . ?
N6 C78 C77 121.9(9) . . ?
N6 C78 H78 119.1 . . ?
C77 C78 H78 119.0 . . ?
Ni2 O10 H10D 69(6) . . ?
Ni2 O10 H10E 112(6) . . ?
H10D O10 H10E 140(6) . . ?
O11 C79 H79A 109.5 . . ?
O11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C79 O11 H11 109.5 . . ?
C82 N7 C86 120.0 . . ?
N7 C82 C83 120.0 . . ?
N7 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 N7 120.0 . . ?
C85 C86 H86 120.0 . . ?
N7 C86 H86 120.0 . . ?


_refine_diff_density_max         1.083
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.145

_shelxl_version_number           2014/6



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 0.750 0.250 0.000 29 1 ' '
2 0.250 0.750 0.000 29 1 ' '
3 1.001 0.173 0.250 276 13 ' '
4 0.501 0.673 0.250 276 13 ' '
5 0.500 0.109 0.250 110 5 ' '
6 1.000 0.609 0.250 110 5 ' '
7 0.258 0.465 0.156 7 0 ' '
8 0.758 0.965 0.156 7 0 ' '
9 1.000 0.040 0.250 49 3 ' '
10 0.500 0.540 0.250 49 3 ' '
11 0.742 0.465 0.344 7 0 ' '
12 0.242 0.965 0.344 7 0 ' '
13 0.252 0.251 0.502 28 1 ' '
14 0.752 0.751 0.502 28 1 ' '
15 0.500 0.328 0.750 276 13 ' '
16 1.000 0.828 0.750 276 13 ' '
17 1.000 0.391 0.750 110 5 ' '
18 0.500 0.891 0.750 110 5 ' '
19 0.758 0.035 0.656 7 0 ' '
20 0.258 0.535 0.656 7 0 ' '
21 0.500 0.460 0.750 49 3 ' '
22 1.000 0.960 0.750 49 3 ' '
23 0.242 0.035 0.844 7 0 ' '
24 0.742 0.535 0.844 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e3373a_a
_database_code_depnum_ccdc_archive 'CCDC 1563048'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C35 H39 Mn N2 O5 S4), 4(C5 H5 N), H2 O'
_chemical_formula_sum            'C90 H100 Mn2 N8 O11 S8'
_chemical_formula_weight         1836.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.1233(11)
_cell_length_b                   19.3037(10)
_cell_length_c                   21.8209(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.950(2)
_cell_angle_gamma                90
_cell_volume                     9317.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    117000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             3848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.511
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117823
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.400
_diffrn_reflns_theta_max         30.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13616
_reflns_number_gt                10326
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0733P)²+22.4638P] 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         13616
_refine_ls_number_parameters     536
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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
Mn1 Mn 0.69961(2) 0.24446(2) 0.58043(2) 0.02227(10) Uani 1 1 d . . . . .
S1 S 0.5000 0.19156(4) 0.7500 0.02417(18) Uani 1 2 d S T P . .
C1 C 0.44932(11) 0.13454(12) 0.69585(11) 0.0203(4) Uani 1 1 d . . . . .
C2 C 0.46784(11) 0.09373(12) 0.65164(11) 0.0204(4) Uani 1 1 d . . . . .
C3 C 0.42373(11) 0.05016(12) 0.61147(11) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.36362(11) 0.05386(13) 0.61084(12) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.3346 0.0258 0.5816 0.029 Uiso 1 1 calc R U . . .
C5 C 0.34485(12) 0.09763(14) 0.65188(13) 0.0267(5) Uani 1 1 d . . . . .
C6 C 0.38902(12) 0.13593(13) 0.69538(13) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.3777 0.1640 0.7258 0.030 Uiso 1 1 calc R U . . .
S2 S 0.54305(3) 0.09974(3) 0.64723(3) 0.02455(14) Uani 1 1 d . . . . .
C7 C 0.52898(13) 0.12544(16) 0.56368(13) 0.0319(6) Uani 1 1 d . . . . .
H7A H 0.5363 0.0855 0.5385 0.038 Uiso 1 1 calc R U . . .
H7B H 0.4862 0.1396 0.5459 0.038 Uiso 1 1 calc R U . . .
C8 C 0.56985(12) 0.18501(14) 0.55786(13) 0.0282(5) Uani 1 1 d . . . . .
O1 O 0.62583(9) 0.17573(10) 0.58125(9) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.54529(11) 0.23809(13) 0.52977(15) 0.0527(7) Uani 1 1 d . . . . .
C9 C 0.27888(14) 0.10143(19) 0.65048(19) 0.0436(8) Uani 1 1 d . . . . .
C10 C 0.2530(3) 0.1681(4) 0.6249(5) 0.156(2) Uani 1 1 d . . . . .
H10A H 0.2108 0.1616 0.5993 0.234 Uiso 1 1 calc R U . . .
H10B H 0.2762 0.1876 0.5979 0.234 Uiso 1 1 calc R U . . .
H10C H 0.2546 0.1999 0.6604 0.234 Uiso 1 1 calc R U . . .
C11 C 0.2745(3) 0.0873(4) 0.7153(5) 0.156(2) Uani 1 1 d . . . . .
H11A H 0.2870 0.1285 0.7422 0.234 Uiso 1 1 calc R U . . .
H11B H 0.3010 0.0484 0.7341 0.234 Uiso 1 1 calc R U . . .
H11C H 0.2326 0.0756 0.7129 0.234 Uiso 1 1 calc R U . . .
C12 C 0.2403(3) 0.0452(4) 0.6105(5) 0.156(2) Uani 1 1 d . . . . .
H12A H 0.2565 -0.0003 0.6270 0.234 Uiso 1 1 calc R U . . .
H12B H 0.2407 0.0498 0.5659 0.234 Uiso 1 1 calc R U . . .
H12C H 0.1987 0.0495 0.6127 0.234 Uiso 1 1 calc R U . . .
S3 S 0.44035(3) -0.00980(3) 0.55706(3) 0.02194(13) Uani 1 1 d . . . . .
C13 C 0.48980(11) -0.06945(13) 0.60939(11) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.47128(11) -0.11293(12) 0.65219(11) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.51604(11) -0.15480(12) 0.69278(11) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.57405(12) -0.15776(13) 0.68634(12) 0.0241(5) Uani 1 1 d . . . . .
H16 H 0.6032 -0.1868 0.7143 0.029 Uiso 1 1 calc R U . . .
C17 C 0.59067(11) -0.11959(13) 0.64024(12) 0.0242(5) Uani 1 1 d . . . . .
C18 C 0.54771(11) -0.07425(13) 0.60309(12) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.5583 -0.0458 0.5725 0.028 Uiso 1 1 calc R U . . .
S4 S 0.39406(3) -0.11906(3) 0.65084(3) 0.02259(13) Uani 1 1 d . . . . .
C19 C 0.36939(14) -0.1661(2) 0.57574(16) 0.0431(8) Uani 1 1 d . . . . .
H19A H 0.3818 -0.1400 0.5426 0.052 Uiso 1 1 calc R U . . .
H19B H 0.3901 -0.2115 0.5811 0.052 Uiso 1 1 calc R U . . .
C20 C 0.30176(11) -0.17787(13) 0.55243(12) 0.0236(5) Uani 1 1 d . . . . .
O3 O 0.27899(9) -0.18484(10) 0.49342(9) 0.0304(4) Uani 1 1 d . . . . .
O4 O 0.27292(8) -0.18189(10) 0.59294(9) 0.0273(4) Uani 1 1 d . . . . .
C21 C 0.65290(13) -0.12613(17) 0.62903(15) 0.0351(6) Uani 1 1 d . . . . .
C22 C 0.6792(2) -0.0558(3) 0.6258(5) 0.127(3) Uani 1 1 d . . . . .
H22A H 0.6875 -0.0332 0.6677 0.190 Uiso 1 1 calc R U . . .
H22B H 0.6503 -0.0279 0.5934 0.190 Uiso 1 1 calc R U . . .
H22C H 0.7169 -0.0605 0.6142 0.190 Uiso 1 1 calc R U . . .
C23 C 0.6442(2) -0.1612(4) 0.5641(3) 0.092(2) Uani 1 1 d . . . . .
H23A H 0.6834 -0.1654 0.5556 0.138 Uiso 1 1 calc R U . . .
H23B H 0.6168 -0.1333 0.5304 0.138 Uiso 1 1 calc R U . . .
H23C H 0.6268 -0.2074 0.5648 0.138 Uiso 1 1 calc R U . . .
C24 C 0.69589(18) -0.1689(3) 0.6799(2) 0.0795(17) Uani 1 1 d . . . . .
H24A H 0.7358 -0.1689 0.6727 0.119 Uiso 1 1 calc R U . . .
H24B H 0.6808 -0.2166 0.6780 0.119 Uiso 1 1 calc R U . . .
H24C H 0.6991 -0.1492 0.7221 0.119 Uiso 1 1 calc R U . . .
S5 S 0.5000 -0.21195(4) 0.7500 0.02469(18) Uani 1 2 d S T P . .
N1 N 0.76765(11) 0.17297(12) 0.64614(11) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.81755(15) 0.19646(16) 0.68774(15) 0.0406(7) Uani 1 1 d . . . . .
H25 H 0.8207 0.2448 0.6962 0.049 Uiso 1 1 calc R U . . .
C26 C 0.86504(16) 0.15468(19) 0.71942(19) 0.0517(9) Uani 1 1 d . . . . .
H26 H 0.8995 0.1735 0.7500 0.062 Uiso 1 1 calc R U . . .
C27 C 0.86148(16) 0.08470(19) 0.7058(2) 0.0533(10) Uani 1 1 d . . . . .
H27 H 0.8937 0.0545 0.7265 0.064 Uiso 1 1 calc R U . . .
C28 C 0.81085(17) 0.05975(17) 0.6619(2) 0.0507(9) Uani 1 1 d . . . . .
H28 H 0.8075 0.0119 0.6512 0.061 Uiso 1 1 calc R U . . .
C29 C 0.76479(16) 0.10485(16) 0.63353(17) 0.0410(7) Uani 1 1 d . . . . .
H29 H 0.7294 0.0870 0.6037 0.049 Uiso 1 1 calc R U . . .
N2 N 0.67515(11) 0.30683(12) 0.66081(11) 0.0282(5) Uani 1 1 d . . . . .
C30 C 0.63656(16) 0.28299(16) 0.69073(15) 0.0382(7) Uani 1 1 d . . . . .
H30 H 0.6255 0.2355 0.6858 0.046 Uiso 1 1 calc R U . . .
C31 C 0.61182(18) 0.32371(18) 0.72848(18) 0.0478(9) Uani 1 1 d . . . . .
H31 H 0.5848 0.3042 0.7493 0.057 Uiso 1 1 calc R U . . .
C32 C 0.62652(18) 0.39231(18) 0.73565(19) 0.0469(8) Uani 1 1 d . . . . .
H32 H 0.6096 0.4216 0.7610 0.056 Uiso 1 1 calc R U . . .
C33 C 0.66646(19) 0.41796(17) 0.7053(2) 0.0511(9) Uani 1 1 d . . . . .
H33 H 0.6776 0.4655 0.7091 0.061 Uiso 1 1 calc R U . . .
C34 C 0.68988(16) 0.37386(16) 0.66929(16) 0.0394(7) Uani 1 1 d . . . . .
H34 H 0.7181 0.3919 0.6493 0.047 Uiso 1 1 calc R U . . .
O5 O 0.63404(10) 0.30990(11) 0.51187(11) 0.0380(5) Uani 1 1 d . . . . .
C35 C 0.6364(2) 0.3792(2) 0.4936(3) 0.0715(14) Uani 1 1 d . . . . .
H35A H 0.6181 0.4087 0.5193 0.107 Uiso 1 1 calc R U . . .
H35B H 0.6142 0.3843 0.4481 0.107 Uiso 1 1 calc R U . . .
H35C H 0.6787 0.3928 0.5005 0.107 Uiso 1 1 calc R U . . .
N3 N 0.6553(3) 0.6081(3) 0.4175(3) 0.1042(17) Uani 1 1 d . . . . .
C36 C 0.6639(3) 0.6761(4) 0.4290(3) 0.100(2) Uani 1 1 d . . . . .
H36 H 0.7041 0.6927 0.4460 0.119 Uiso 1 1 calc R U . . .
C37 C 0.6171(3) 0.7231(3) 0.4174(2) 0.0786(14) Uani 1 1 d . . . . .
H37 H 0.6248 0.7709 0.4267 0.094 Uiso 1 1 calc R U . . .
C38 C 0.5603(3) 0.6997(3) 0.3924(2) 0.0735(13) Uani 1 1 d . . . . .
H38 H 0.5271 0.7309 0.3840 0.088 Uiso 1 1 calc R U . . .
C39 C 0.5509(3) 0.6318(3) 0.3796(3) 0.0816(15) Uani 1 1 d . . . . .
H39 H 0.5111 0.6148 0.3609 0.098 Uiso 1 1 calc R U . . .
C40 C 0.5988(3) 0.5873(3) 0.3936(3) 0.0824(15) Uani 1 1 d . . . . .
H40 H 0.5912 0.5393 0.3857 0.099 Uiso 1 1 calc R U . . .
N4 N 0.4836(2) 0.4348(3) 0.35403(19) 0.0766(12) Uani 1 1 d . . . . .
C41 C 0.4576(3) 0.4605(3) 0.3948(3) 0.0844(16) Uani 1 1 d . . . . .
H41 H 0.4480 0.5085 0.3923 0.101 Uiso 1 1 calc R U . . .
C42 C 0.4435(3) 0.4213(3) 0.4413(3) 0.0871(17) Uani 1 1 d . . . . .
H42 H 0.4250 0.4418 0.4704 0.105 Uiso 1 1 calc R U . . .
C43 C 0.4569(2) 0.3518(3) 0.4443(3) 0.0778(15) Uani 1 1 d . . . . .
H43 H 0.4474 0.3231 0.4754 0.093 Uiso 1 1 calc R U . . .
C44 C 0.4840(2) 0.3248(3) 0.4025(2) 0.0703(13) Uani 1 1 d . . . . .
H44 H 0.4939 0.2770 0.4036 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4966(2) 0.3677(3) 0.3588(2) 0.0718(13) Uani 1 1 d . . . . .
H45 H 0.5159 0.3485 0.3298 0.086 Uiso 1 1 calc R U . . .
O6 O 0.5000 0.5173(2) 0.2500 0.0652(11) Uani 1 2 d DS T P . .
H6C H 0.501(3) 0.491(2) 0.2826(18) 0.088 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.1521(19) 5_656 ?
Mn1 O1 2.1654(19) . ?
Mn1 O4 2.1679(18) 3 ?
Mn1 O5 2.193(2) . ?
Mn1 N1 2.263(2) . ?
Mn1 N2 2.329(2) . ?
S1 C1 1.782(2) . ?
S1 C1 1.782(2) 2_656 ?
C1 C6 1.392(4) . ?
C1 C2 1.406(3) . ?
C2 C3 1.412(3) . ?
C2 S2 1.773(2) . ?
C3 C4 1.388(3) . ?
C3 S3 1.779(2) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 C9 1.519(4) . ?
C6 H6 0.9500 . ?
S2 C7 1.825(3) . ?
C7 C8 1.517(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.243(4) . ?
C8 O1 1.258(3) . ?
C9 C10 1.460(9) . ?
C9 C11 1.473(11) . ?
C9 C12 1.510(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.782(2) . ?
C13 C18 1.388(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.405(3) . ?
C14 S4 1.781(2) . ?
C15 C16 1.390(4) . ?
C15 S5 1.784(2) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C21 1.533(4) . ?
C18 H18 0.9500 . ?
S4 C19 1.814(3) . ?
C19 C20 1.514(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O3 1.248(3) . ?
C20 O4 1.255(3) . ?
O3 Mn1 2.1520(19) 5_656 ?
O4 Mn1 2.1679(18) 3_445 ?
C21 C22 1.497(6) . ?
C21 C24 1.503(5) . ?
C21 C23 1.530(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S5 C15 1.784(2) 2_656 ?
N1 C25 1.323(4) . ?
N1 C29 1.341(4) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
N2 C30 1.332(4) . ?
N2 C34 1.337(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O5 C35 1.401(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N3 C40 1.319(8) . ?
N3 C36 1.341(8) . ?
C36 C37 1.377(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.346(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.346(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.363(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N4 C41 1.309(7) . ?
N4 C45 1.327(7) . ?
C41 C42 1.379(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.352(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.356(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
O6 H6C 0.870(19) . ?

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
O3 Mn1 O1 91.85(8) 5_656 . ?
O3 Mn1 O4 95.91(7) 5_656 3 ?
O1 Mn1 O4 171.82(7) . 3 ?
O3 Mn1 O5 93.52(8) 5_656 . ?
O1 Mn1 O5 88.21(8) . . ?
O4 Mn1 O5 93.89(8) 3 . ?
O3 Mn1 N1 83.06(8) 5_656 . ?
O1 Mn1 N1 91.44(8) . . ?
O4 Mn1 N1 86.94(8) 3 . ?
O5 Mn1 N1 176.55(9) . . ?
O3 Mn1 N2 178.68(8) 5_656 . ?
O1 Mn1 N2 86.88(8) . . ?
O4 Mn1 N2 85.34(8) 3 . ?
O5 Mn1 N2 86.82(9) . . ?
N1 Mn1 N2 96.59(9) . . ?
C1 S1 C1 103.68(15) . 2_656 ?
C6 C1 C2 120.7(2) . . ?
C6 C1 S1 117.19(19) . . ?
C2 C1 S1 121.89(19) . . ?
C1 C2 C3 116.8(2) . . ?
C1 C2 S2 120.03(19) . . ?
C3 C2 S2 123.21(18) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 S3 115.95(19) . . ?
C2 C3 S3 122.97(18) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C9 121.5(3) . . ?
C4 C5 C9 121.1(3) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C2 S2 C7 100.37(12) . . ?
C8 C7 S2 110.83(19) . . ?
C8 C7 H7A 109.5 . . ?
S2 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 O1 125.8(3) . . ?
O2 C8 C7 117.4(3) . . ?
O1 C8 C7 116.8(3) . . ?
C8 O1 Mn1 129.00(18) . . ?
C10 C9 C11 113.3(5) . . ?
C10 C9 C12 107.8(5) . . ?
C11 C9 C12 103.1(5) . . ?
C10 C9 C5 110.4(3) . . ?
C11 C9 C5 108.8(4) . . ?
C12 C9 C5 113.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 S3 C13 102.47(11) . . ?
C18 C13 C14 120.9(2) . . ?
C18 C13 S3 115.90(19) . . ?
C14 C13 S3 123.11(18) . . ?
C15 C14 C13 116.7(2) . . ?
C15 C14 S4 121.52(18) . . ?
C13 C14 S4 121.64(18) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 S5 116.69(19) . . ?
C14 C15 S5 122.11(18) . . ?
C17 C16 C15 122.0(2) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 117.0(2) . . ?
C16 C17 C21 122.9(2) . . ?
C18 C17 C21 120.1(2) . . ?
C13 C18 C17 121.9(2) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C14 S4 C19 95.62(12) . . ?
C20 C19 S4 113.6(2) . . ?
C20 C19 H19A 108.8 . . ?
S4 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
S4 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O3 C20 O4 124.7(2) . . ?
O3 C20 C19 116.5(2) . . ?
O4 C20 C19 118.8(2) . . ?
C20 O3 Mn1 135.25(18) . 5_656 ?
C20 O4 Mn1 120.54(16) . 3_445 ?
C22 C21 C24 110.1(4) . . ?
C22 C21 C23 107.7(5) . . ?
C24 C21 C23 108.7(4) . . ?
C22 C21 C17 110.2(3) . . ?
C24 C21 C17 112.1(3) . . ?
C23 C21 C17 107.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 S5 C15 103.62(15) . 2_656 ?
C25 N1 C29 117.2(3) . . ?
C25 N1 Mn1 122.1(2) . . ?
C29 N1 Mn1 119.0(2) . . ?
N1 C25 C26 123.6(3) . . ?
N1 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N1 C29 C28 122.9(3) . . ?
N1 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C30 N2 C34 116.5(3) . . ?
C30 N2 Mn1 122.34(19) . . ?
C34 N2 Mn1 119.78(19) . . ?
N2 C30 C31 123.4(3) . . ?
N2 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 119.3(3) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 118.3(3) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
N2 C34 C33 123.6(3) . . ?
N2 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C35 O5 Mn1 131.8(2) . . ?
O5 C35 H35A 109.5 . . ?
O5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 N3 C36 116.6(6) . . ?
N3 C36 C37 123.0(6) . . ?
N3 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N3 C40 C39 122.9(6) . . ?
N3 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C41 N4 C45 117.1(4) . . ?
N4 C41 C42 123.1(5) . . ?
N4 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C43 C42 C41 118.3(6) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 118.4(5) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N4 C45 C44 124.1(5) . . ?
N4 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?

_refine_diff_density_max         1.774
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.095

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3426a_a
_database_code_depnum_ccdc_archive 'CCDC 1563049'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C68 H72 N4 Zn2 O8 S8,1.5(C5 H5 N),0.75(C H4 O)'
_chemical_formula_sum            'C76.25 H82.50 N5.50 O8.75 S8 Zn2'
_chemical_formula_weight         1603.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   15.6172(11)
_cell_length_b                   25.956(2)
_cell_length_c                   22.5235(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.578(2)
_cell_angle_gamma                90
_cell_volume                     9121.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3346
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24310
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_v_R_equivalents   0.0563
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         30.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             24310
_reflns_number_gt                11839
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1261P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24310
_refine_ls_number_parameters     919
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2472
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.041

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 0.73892(3) 0.25659(2) 0.27212(3) 0.05040(17) Uani 1 1 d . . . . .
Zn2 Zn 0.72187(4) 0.71927(2) 0.55199(2) 0.05718(18) Uani 1 1 d . . . . .
S1 S 0.43680(7) 0.48203(4) 0.25607(6) 0.0519(3) Uani 1 1 d . . . . .
C1 C 0.4979(3) 0.50607(15) 0.31885(19) 0.0412(10) Uani 1 1 d . . . . .
C2 C 0.5843(3) 0.49328(15) 0.33062(19) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.6246(3) 0.51320(17) 0.3814(2) 0.0451(10) Uani 1 1 d . . . . .
C4 C 0.5807(3) 0.54333(17) 0.42062(19) 0.0443(10) Uani 1 1 d . . . . .
H4 H 0.6107 0.5567 0.4549 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4953(3) 0.55440(15) 0.41159(19) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.4555(3) 0.53619(15) 0.35898(19) 0.0423(10) Uani 1 1 d . . . . .
H6 H 0.3972 0.5448 0.3503 0.051 Uiso 1 1 calc R U . . .
S2 S 0.63951(8) 0.45077(5) 0.28328(5) 0.0536(3) Uani 1 1 d . . . . .
C7 C 0.6301(3) 0.39165(16) 0.3253(2) 0.0553(12) Uani 1 1 d . . . . .
H7A H 0.6524 0.3969 0.3667 0.066 Uiso 1 1 calc R U . . .
H7B H 0.5693 0.3812 0.3262 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6815(3) 0.35036(17) 0.2957(2) 0.0536(12) Uani 1 1 d . . . . .
O1 O 0.6651(2) 0.30502(12) 0.31126(16) 0.0596(9) Uani 1 1 d . . . . .
O2 O 0.7367(3) 0.36128(16) 0.2618(2) 0.1025(17) Uani 1 1 d . . . . .
C9 C 0.4460(3) 0.58837(17) 0.4545(2) 0.0519(12) Uani 1 1 d . . . . .
C10 C 0.4370(5) 0.6415(2) 0.4258(3) 0.097(2) Uani 1 1 d . . . . .
H10A H 0.4940 0.6554 0.4186 0.145 Uiso 1 1 calc R U . . .
H10B H 0.4073 0.6647 0.4523 0.145 Uiso 1 1 calc R U . . .
H10C H 0.4039 0.6386 0.3879 0.145 Uiso 1 1 calc R U . . .
C11 C 0.4939(4) 0.5935(3) 0.5149(2) 0.0781(17) Uani 1 1 d . . . . .
H11A H 0.5482 0.6115 0.5100 0.117 Uiso 1 1 calc R U . . .
H11B H 0.5053 0.5591 0.5314 0.117 Uiso 1 1 calc R U . . .
H11C H 0.4588 0.6131 0.5419 0.117 Uiso 1 1 calc R U . . .
C12 C 0.3578(3) 0.5651(3) 0.4648(3) 0.0728(16) Uani 1 1 d . . . . .
H12A H 0.3304 0.5843 0.4962 0.109 Uiso 1 1 calc R U . . .
H12B H 0.3645 0.5290 0.4767 0.109 Uiso 1 1 calc R U . . .
H12C H 0.3221 0.5671 0.4279 0.109 Uiso 1 1 calc R U . . .
S3 S 0.73371(7) 0.49825(5) 0.40376(6) 0.0556(3) Uani 1 1 d . . . . .
C13 C 0.7954(3) 0.52182(19) 0.3452(2) 0.0500(11) Uani 1 1 d . . . . .
C14 C 0.8005(2) 0.57523(16) 0.33130(19) 0.0404(9) Uani 1 1 d . . . . .
C15 C 0.8505(2) 0.58917(16) 0.2846(2) 0.0438(10) Uani 1 1 d . . . . .
C16 C 0.8996(3) 0.5522(2) 0.2571(2) 0.0589(13) Uani 1 1 d . . . . .
H16 H 0.9345 0.5626 0.2257 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8996(3) 0.5008(2) 0.2738(3) 0.0678(15) Uani 1 1 d . . . . .
C18 C 0.8450(3) 0.4864(2) 0.3161(3) 0.0640(14) Uani 1 1 d . . . . .
H18 H 0.8407 0.4510 0.3260 0.077 Uiso 1 1 calc R U . . .
S4 S 0.74494(7) 0.62037(4) 0.37518(5) 0.0453(3) Uani 1 1 d . . . . .
C19 C 0.8342(4) 0.6512(3) 0.4103(3) 0.1002(18) Uani 1 1 d . . . . .
H19A H 0.8802 0.6255 0.4179 0.120 Uiso 1 1 calc R U . . .
H19B H 0.8561 0.6775 0.3830 0.120 Uiso 1 1 calc R U . . .
C20 C 0.8141(4) 0.6765(3) 0.4679(3) 0.1002(18) Uani 1 1 d . . . . .
O3 O 0.7371(3) 0.6911(2) 0.47334(16) 0.0888(14) Uani 1 1 d . . . . .
O4 O 0.8702(3) 0.6813(2) 0.50680(19) 0.1046(16) Uani 1 1 d . . . . .
C21 C 0.9554(4) 0.4609(2) 0.2438(4) 0.092(2) Uani 1 1 d . . . . .
C22 C 0.9858(10) 0.4210(6) 0.2918(7) 0.267(10) Uani 1 1 d . . . . .
H22A H 0.9687 0.4326 0.3310 0.400 Uiso 1 1 calc R U . . .
H22B H 1.0484 0.4178 0.2920 0.400 Uiso 1 1 calc R U . . .
H22C H 0.9596 0.3875 0.2826 0.400 Uiso 1 1 calc R U . . .
C23 C 0.9048(6) 0.4326(4) 0.2015(6) 0.189(6) Uani 1 1 d . . . . .
H23A H 0.9272 0.3974 0.1990 0.284 Uiso 1 1 calc R U . . .
H23B H 0.9068 0.4493 0.1626 0.284 Uiso 1 1 calc R U . . .
H23C H 0.8454 0.4315 0.2137 0.284 Uiso 1 1 calc R U . . .
C24 C 1.0372(4) 0.4816(3) 0.2269(5) 0.151(4) Uani 1 1 d . . . . .
H24A H 1.0669 0.4559 0.2035 0.227 Uiso 1 1 calc R U . . .
H24B H 1.0723 0.4901 0.2627 0.227 Uiso 1 1 calc R U . . .
H24C H 1.0274 0.5128 0.2030 0.227 Uiso 1 1 calc R U . . .
S5 S 0.86122(7) 0.65410(5) 0.26004(5) 0.0484(3) Uani 1 1 d . . . . .
C25 C 0.7548(3) 0.67127(16) 0.23595(18) 0.0389(9) Uani 1 1 d . . . . .
C26 C 0.7124(3) 0.64835(15) 0.18672(18) 0.0403(9) Uani 1 1 d . . . . .
C27 C 0.6271(3) 0.66328(15) 0.17369(17) 0.0398(9) Uani 1 1 d . . . . .
C28 C 0.5884(3) 0.70125(15) 0.20755(18) 0.0389(9) Uani 1 1 d . . . . .
H28 H 0.5303 0.7101 0.1982 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6314(3) 0.72636(15) 0.25397(17) 0.0372(9) Uani 1 1 d . . . . .
C30 C 0.7152(3) 0.71035(15) 0.26739(19) 0.0411(9) Uani 1 1 d . . . . .
H30 H 0.7468 0.7267 0.2992 0.049 Uiso 1 1 calc R U . . .
S6 S 0.76346(8) 0.60326(4) 0.14096(5) 0.0527(3) Uani 1 1 d . . . . .
C31 C 0.8372(3) 0.64580(19) 0.1046(2) 0.0581(13) Uani 1 1 d . . . . .
H31A H 0.8780 0.6608 0.1348 0.070 Uiso 1 1 calc R U . . .
H31B H 0.8706 0.6256 0.0764 0.070 Uiso 1 1 calc R U . . .
C32 C 0.7904(3) 0.6891(2) 0.0713(2) 0.0569(13) Uani 1 1 d . . . . .
O5 O 0.7859(2) 0.73102(13) 0.10130(15) 0.0596(9) Uani 1 1 d . . . . .
O6 O 0.7583(3) 0.68359(16) 0.02128(16) 0.0750(11) Uani 1 1 d . . . . .
C33 C 0.5865(3) 0.76588(16) 0.29073(19) 0.0435(10) Uani 1 1 d . . . . .
C34 C 0.5132(4) 0.7371(2) 0.3218(3) 0.0734(17) Uani 1 1 d . . . . .
H34A H 0.5368 0.7069 0.3429 0.110 Uiso 1 1 calc R U . . .
H34B H 0.4697 0.7259 0.2918 0.110 Uiso 1 1 calc R U . . .
H34C H 0.4871 0.7603 0.3501 0.110 Uiso 1 1 calc R U . . .
C35 C 0.5485(3) 0.80929(19) 0.2517(2) 0.0578(13) Uani 1 1 d . . . . .
H35A H 0.5224 0.8352 0.2769 0.087 Uiso 1 1 calc R U . . .
H35B H 0.5048 0.7951 0.2237 0.087 Uiso 1 1 calc R U . . .
H35C H 0.5940 0.8253 0.2295 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6460(4) 0.7912(2) 0.3386(2) 0.0666(15) Uani 1 1 d . . . . .
H36A H 0.6136 0.8168 0.3605 0.100 Uiso 1 1 calc R U . . .
H36B H 0.6936 0.8083 0.3197 0.100 Uiso 1 1 calc R U . . .
H36C H 0.6685 0.7648 0.3662 0.100 Uiso 1 1 calc R U . . .
S7 S 0.56575(8) 0.63725(4) 0.11221(5) 0.0488(3) Uani 1 1 d . . . . .
C37 C 0.5508(3) 0.57195(16) 0.13385(18) 0.0426(10) Uani 1 1 d . . . . .
C38 C 0.4983(3) 0.55765(15) 0.18070(18) 0.0409(10) Uani 1 1 d . . . . .
C39 C 0.4939(3) 0.50541(16) 0.19458(19) 0.0446(10) Uani 1 1 d . . . . .
C40 C 0.5312(3) 0.46851(17) 0.1591(2) 0.0495(11) Uani 1 1 d . . . . .
H40 H 0.5247 0.4331 0.1686 0.059 Uiso 1 1 calc R U . . .
C41 C 0.5775(3) 0.48191(18) 0.1106(2) 0.0539(12) Uani 1 1 d . . . . .
C42 C 0.5869(3) 0.53436(17) 0.09857(19) 0.0489(11) Uani 1 1 d . . . . .
H42 H 0.6186 0.5446 0.0656 0.059 Uiso 1 1 calc R U . . .
S8 S 0.44170(7) 0.60473(4) 0.22115(5) 0.0448(3) Uani 1 1 d . . . . .
C43 C 0.3647(3) 0.6220(2) 0.1615(2) 0.0595(13) Uani 1 1 d . . . . .
H43A H 0.3950 0.6254 0.1240 0.071 Uiso 1 1 calc R U . . .
H43B H 0.3222 0.5939 0.1561 0.071 Uiso 1 1 calc R U . . .
C44 C 0.3183(3) 0.67163(18) 0.1735(3) 0.0536(12) Uani 1 1 d . . . . .
O7 O 0.2784(3) 0.69197(16) 0.13077(19) 0.0829(12) Uani 1 1 d . . . . .
O8 O 0.3222(2) 0.69008(12) 0.22530(17) 0.0592(9) Uani 1 1 d . . . . .
C45 C 0.6247(4) 0.4419(2) 0.0729(2) 0.0699(16) Uani 1 1 d . . . . .
C46 C 0.6143(5) 0.3879(2) 0.0970(4) 0.107(3) Uani 1 1 d . . . . .
H46A H 0.5552 0.3763 0.0889 0.160 Uiso 1 1 calc R U . . .
H46B H 0.6272 0.3879 0.1399 0.160 Uiso 1 1 calc R U . . .
H46C H 0.6538 0.3646 0.0776 0.160 Uiso 1 1 calc R U . . .
C47 C 0.5956(7) 0.4468(4) 0.0099(3) 0.179(6) Uani 1 1 d . . . . .
H47A H 0.6361 0.4291 -0.0151 0.269 Uiso 1 1 calc R U . . .
H47B H 0.5928 0.4833 -0.0010 0.269 Uiso 1 1 calc R U . . .
H47C H 0.5387 0.4313 0.0040 0.269 Uiso 1 1 calc R U . . .
C48 C 0.7215(4) 0.4515(3) 0.0812(5) 0.129(3) Uani 1 1 d . . . . .
H48A H 0.7526 0.4252 0.0597 0.194 Uiso 1 1 calc R U . . .
H48B H 0.7386 0.4499 0.1235 0.194 Uiso 1 1 calc R U . . .
H48C H 0.7352 0.4857 0.0656 0.194 Uiso 1 1 calc R U . . .
N1 N 0.7570(2) 0.25817(16) 0.1825(2) 0.0574(10) Uani 1 1 d . . . . .
C49 C 0.7838(5) 0.2994(3) 0.1541(4) 0.096(2) Uani 1 1 d . . . . .
H49 H 0.7903 0.3307 0.1757 0.115 Uiso 1 1 calc R U . . .
C50 C 0.8027(5) 0.2994(3) 0.0947(4) 0.104(3) Uani 1 1 d . . . . .
H50 H 0.8219 0.3298 0.0759 0.125 Uiso 1 1 calc R U . . .
C51 C 0.7934(5) 0.2560(4) 0.0649(3) 0.101(2) Uani 1 1 d . . . . .
H51 H 0.8059 0.2549 0.0241 0.121 Uiso 1 1 calc R U . . .
C52 C 0.7652(5) 0.2117(4) 0.0930(4) 0.120(3) Uani 1 1 d . . . . .
H52 H 0.7581 0.1801 0.0720 0.144 Uiso 1 1 calc R U . . .
C53 C 0.7484(4) 0.2152(3) 0.1506(3) 0.088(2) Uani 1 1 d . . . . .
H53 H 0.7290 0.1851 0.1699 0.105 Uiso 1 1 calc R U . . .
N2 N 0.8600(3) 0.26257(17) 0.3102(3) 0.0682(12) Uani 1 1 d . . . . .
C54 C 0.9278(5) 0.2627(4) 0.2808(6) 0.157(4) Uani 1 1 d . . . . .
H54 H 0.9248 0.2597 0.2387 0.188 Uiso 1 1 calc R U . . .
C55 C 1.0108(6) 0.2677(4) 0.3137(8) 0.189(6) Uani 1 1 d . . . . .
H55 H 1.0616 0.2652 0.2921 0.227 Uiso 1 1 calc R U . . .
C56 C 1.0184(8) 0.2752(6) 0.3702(6) 0.188(5) Uani 1 1 d . . . . .
H56 H 1.0722 0.2803 0.3908 0.225 Uiso 1 1 calc R U . . .
C57 C 0.9479(8) 0.2752(5) 0.3962(6) 0.188(5) Uani 1 1 d . . . . .
H57 H 0.9477 0.2800 0.4380 0.225 Uiso 1 1 calc R U . . .
C58 C 0.8727(7) 0.2683(6) 0.3645(5) 0.206(7) Uani 1 1 d . . . . .
H58 H 0.8229 0.2679 0.3872 0.247 Uiso 1 1 calc R U . . .
N3 N 0.7316(3) 0.65737(16) 0.6101(2) 0.0626(11) Uani 1 1 d . . . . .
C59 C 0.7211(5) 0.6089(3) 0.5919(4) 0.127(3) Uani 1 1 d . . . . .
H59 H 0.7049 0.6027 0.5514 0.152 Uiso 1 1 calc R U . . .
C60 C 0.7328(5) 0.5670(3) 0.6295(6) 0.138(4) Uani 1 1 d . . . . .
H60 H 0.7240 0.5329 0.6152 0.165 Uiso 1 1 calc R U . . .
C61 C 0.7565(4) 0.5753(4) 0.6858(5) 0.118(3) Uani 1 1 d . . . . .
H61 H 0.7657 0.5470 0.7120 0.142 Uiso 1 1 calc R U . . .
C62 C 0.7675(4) 0.6236(3) 0.7061(3) 0.095(2) Uani 1 1 d . . . . .
H62 H 0.7841 0.6296 0.7466 0.114 Uiso 1 1 calc R U . . .
C63 C 0.7542(3) 0.6648(2) 0.6671(2) 0.0646(14) Uani 1 1 d . . . . .
H63 H 0.7614 0.6989 0.6816 0.077 Uiso 1 1 calc R U . . .
N4 N 0.5941(3) 0.73544(15) 0.54442(16) 0.0480(9) Uani 1 1 d . . . . .
C64 C 0.5635(4) 0.7621(2) 0.4968(2) 0.0611(13) Uani 1 1 d . . . . .
H64 H 0.6020 0.7718 0.4672 0.073 Uiso 1 1 calc R U . . .
C65 C 0.4792(4) 0.7757(2) 0.4894(2) 0.0684(15) Uani 1 1 d . . . . .
H65 H 0.4596 0.7942 0.4550 0.082 Uiso 1 1 calc R U . . .
C66 C 0.4229(4) 0.7624(2) 0.5319(2) 0.0632(14) Uani 1 1 d . . . . .
H66 H 0.3642 0.7718 0.5273 0.076 Uiso 1 1 calc R U . . .
C67 C 0.4524(4) 0.7353(2) 0.5811(2) 0.0619(14) Uani 1 1 d . . . . .
H67 H 0.4151 0.7257 0.6114 0.074 Uiso 1 1 calc R U . . .
C68 C 0.5393(3) 0.72242(19) 0.5847(2) 0.0557(12) Uani 1 1 d . . . . .
H68 H 0.5602 0.7032 0.6182 0.067 Uiso 1 1 calc R U . . .
N5 N 0.2130(4) 0.5615(3) 0.3337(4) 0.117(2) Uani 1 1 d . . . . .
C69 C 0.2165(5) 0.5764(3) 0.2766(5) 0.125(3) Uani 1 1 d . . . . .
H69 H 0.2638 0.5646 0.2553 0.150 Uiso 1 1 calc R U . . .
C70 C 0.1574(5) 0.6074(4) 0.2463(7) 0.198(7) Uani 1 1 d . . . . .
H70 H 0.1628 0.6153 0.2054 0.238 Uiso 1 1 calc R U . . .
C71 C 0.0914(7) 0.6263(5) 0.2772(11) 0.256(13) Uani 1 1 d . . . . .
H71 H 0.0511 0.6492 0.2585 0.307 Uiso 1 1 calc R U . . .
C72 C 0.0833(7) 0.6125(5) 0.3338(8) 0.186(7) Uani 1 1 d . . . . .
H72 H 0.0361 0.6247 0.3549 0.223 Uiso 1 1 calc R U . . .
C73 C 0.1486(6) 0.5777(6) 0.3644(6) 0.186(6) Uani 1 1 d . . . . .
H73 H 0.1434 0.5677 0.4047 0.223 Uiso 1 1 calc R U . . .
O15 O 0.8030(9) 0.3523(6) 0.9642(5) 0.060(2) Uani 0.25 1 d D . P . .
H15 H 0.7660 0.3756 0.9665 0.090 Uiso 0.25 1 calc R U P . .
C74 C 0.8796(12) 0.3737(8) 0.9471(7) 0.060(2) Uani 0.25 1 d D . P . .
H74A H 0.9234 0.3696 0.9793 0.090 Uiso 0.25 1 calc R U P . .
H74B H 0.8712 0.4105 0.9387 0.090 Uiso 0.25 1 calc R U P . .
H74C H 0.8982 0.3562 0.9114 0.090 Uiso 0.25 1 calc R U P . .
C75 C 0.7302(12) 0.5881(8) 0.9692(7) 0.060(2) Uani 0.25 1 d D . P . .
H75A H 0.7429 0.5989 1.0104 0.090 Uiso 0.25 1 calc R U P . .
H75B H 0.7382 0.5508 0.9658 0.090 Uiso 0.25 1 calc R U P . .
H75C H 0.6708 0.5970 0.9576 0.090 Uiso 0.25 1 calc R U P . .
O16 O 0.7881(9) 0.6146(5) 0.9300(5) 0.060(2) Uani 0.25 1 d D . P . .
H16A H 0.7968 0.5960 0.9004 0.090 Uiso 0.25 1 calc R U P . .
N6 N 0.8963(7) 0.6679(4) 0.8559(5) 0.134(3) Uani 0.5 1 d G . P . .
C76 C 0.9431(7) 0.7018(5) 0.8222(4) 0.134(3) Uani 0.5 1 d G . P . .
H76 H 0.9440 0.6975 0.7804 0.161 Uiso 0.5 1 calc R U P . .
C77 C 0.9886(7) 0.7418(4) 0.8498(5) 0.134(3) Uani 0.5 1 d G . P . .
H77 H 1.0206 0.7650 0.8267 0.161 Uiso 0.5 1 calc R U P . .
C78 C 0.9873(7) 0.7481(4) 0.9110(6) 0.134(3) Uani 0.5 1 d G . P . .
H78 H 1.0184 0.7755 0.9298 0.161 Uiso 0.5 1 calc R U P . .
C79 C 0.9405(8) 0.7142(5) 0.9447(4) 0.134(3) Uani 0.5 1 d G . P . .
H79 H 0.9396 0.7185 0.9866 0.161 Uiso 0.5 1 calc R U P . .
C80 C 0.8950(7) 0.6742(4) 0.9172(5) 0.134(3) Uani 0.5 1 d G . P . .
H80 H 0.8630 0.6510 0.9402 0.161 Uiso 0.5 1 calc R U P . .
O17 O 0.7513(10) 0.5174(7) 0.8593(7) 0.085(5) Uani 0.25 1 d D . P . .
H17 H 0.7045 0.5149 0.8760 0.128 Uiso 0.25 1 calc R U P . .
C81 C 0.7738(12) 0.5688(7) 0.8553(7) 0.051(5) Uani 0.25 1 d D . P . .
H81A H 0.7247 0.5904 0.8647 0.077 Uiso 0.25 1 calc R U P . .
H81B H 0.7906 0.5764 0.8148 0.077 Uiso 0.25 1 calc R U P . .
H81C H 0.8219 0.5762 0.8834 0.077 Uiso 0.25 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.944(3) . ?
Zn1 O8 1.975(3) 2_645 ?
Zn1 N2 2.047(5) . ?
Zn1 N1 2.050(5) . ?
Zn2 O3 1.941(3) . ?
Zn2 O5 1.949(3) 4_576 ?
Zn2 N4 2.038(4) . ?
Zn2 N3 2.074(5) . ?
S1 C1 1.783(5) . ?
S1 C39 1.787(5) . ?
C1 C6 1.385(6) . ?
C1 C2 1.404(6) . ?
C2 C3 1.381(6) . ?
C2 S2 1.783(4) . ?
C3 C4 1.384(6) . ?
C3 S3 1.798(4) . ?
C4 C5 1.370(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(6) . ?
C5 C9 1.541(6) . ?
C6 H6 0.9500 . ?
S2 C7 1.813(5) . ?
C7 C8 1.512(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.211(5) . ?
C8 O1 1.258(5) . ?
C9 C11 1.527(8) . ?
C9 C10 1.528(7) . ?
C9 C12 1.530(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.776(5) . ?
C13 C18 1.386(6) . ?
C13 C14 1.424(6) . ?
C14 C15 1.387(6) . ?
C14 S4 1.783(4) . ?
C15 C16 1.391(6) . ?
C15 S5 1.784(4) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(7) . ?
C17 C21 1.529(7) . ?
C18 H18 0.9500 . ?
S4 C19 1.763(6) . ?
C19 C20 1.500(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.218(7) . ?
C20 O3 1.272(7) . ?
C21 C23 1.417(11) . ?
C21 C24 1.452(9) . ?
C21 C22 1.556(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S5 C25 1.782(4) . ?
C25 C30 1.397(6) . ?
C25 C26 1.398(6) . ?
C26 C27 1.405(6) . ?
C26 S6 1.773(4) . ?
C27 C28 1.400(5) . ?
C27 S7 1.782(4) . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 C33 1.511(6) . ?
C30 H30 0.9500 . ?
S6 C31 1.817(5) . ?
C31 C32 1.521(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O6 1.220(6) . ?
C32 O5 1.285(6) . ?
O5 Zn2 1.949(3) 4_575 ?
C33 C35 1.532(6) . ?
C33 C36 1.539(7) . ?
C33 C34 1.559(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S7 C37 1.782(4) . ?
C37 C42 1.393(6) . ?
C37 C38 1.414(6) . ?
C38 C39 1.394(6) . ?
C38 S8 1.783(4) . ?
C39 C40 1.392(6) . ?
C40 C41 1.382(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(7) . ?
C41 C45 1.548(6) . ?
C42 H42 0.9500 . ?
S8 C43 1.819(5) . ?
C43 C44 1.509(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O7 1.240(6) . ?
C44 O8 1.261(6) . ?
O8 Zn1 1.975(3) 2_655 ?
C45 C47 1.476(9) . ?
C45 C46 1.513(9) . ?
C45 C48 1.536(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N1 C49 1.325(7) . ?
N1 C53 1.330(7) . ?
C49 C50 1.385(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.314(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.339(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
N2 C58 1.240(10) . ?
N2 C54 1.273(10) . ?
C54 C55 1.470(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.289(17) . ?
C55 H55 0.9500 . ?
C56 C57 1.269(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.357(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N3 C63 1.329(7) . ?
N3 C59 1.332(8) . ?
C59 C60 1.386(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.322(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.342(12) . ?
C61 H61 0.9500 . ?
C62 C63 1.394(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N4 C68 1.320(6) . ?
N4 C64 1.346(6) . ?
C64 C65 1.366(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.373(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.397(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
N5 C73 1.316(12) . ?
N5 C69 1.346(11) . ?
C69 C70 1.382(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.36(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.34(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.506(19) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
O15 C74 1.389(16) . ?
O15 H15 0.8466 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 O16 1.464(15) . ?
C75 H75A 1.0077 . ?
C75 H75B 1.0055 . ?
C75 H75C 1.0055 . ?
O16 H16A 0.8779 . ?
N6 C76 1.3900 . ?
N6 C80 1.3900 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
O17 C81 1.384(16) . ?
O17 H17 0.8410 . ?
C81 H81A 0.9803 . ?
C81 H81B 0.9803 . ?
C81 H81C 0.9803 . ?

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 Zn1 O8 104.74(13) . 2_645 ?
O1 Zn1 N2 108.49(18) . . ?
O8 Zn1 N2 119.52(17) 2_645 . ?
O1 Zn1 N1 122.97(16) . . ?
O8 Zn1 N1 97.74(16) 2_645 . ?
N2 Zn1 N1 104.16(19) . . ?
O3 Zn2 O5 133.50(18) . 4_576 ?
O3 Zn2 N4 99.26(16) . . ?
O5 Zn2 N4 112.76(15) 4_576 . ?
O3 Zn2 N3 106.0(2) . . ?
O5 Zn2 N3 97.56(16) 4_576 . ?
N4 Zn2 N3 104.85(16) . . ?
C1 S1 C39 103.19(19) . . ?
C6 C1 C2 119.6(4) . . ?
C6 C1 S1 117.5(3) . . ?
C2 C1 S1 122.9(3) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 S2 120.8(3) . . ?
C1 C2 S2 121.3(3) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 S3 122.8(3) . . ?
C4 C3 S3 115.7(4) . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C9 122.5(4) . . ?
C6 C5 C9 120.7(4) . . ?
C1 C6 C5 122.5(4) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C2 S2 C7 99.15(19) . . ?
C8 C7 S2 108.2(3) . . ?
C8 C7 H7A 110.0 . . ?
S2 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
S2 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O2 C8 O1 123.7(4) . . ?
O2 C8 C7 121.3(4) . . ?
O1 C8 C7 114.9(4) . . ?
C8 O1 Zn1 110.2(3) . . ?
C11 C9 C10 109.3(5) . . ?
C11 C9 C12 108.0(4) . . ?
C10 C9 C12 110.7(5) . . ?
C11 C9 C5 111.7(4) . . ?
C10 C9 C5 106.8(4) . . ?
C12 C9 C5 110.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 S3 C3 104.87(19) . . ?
C18 C13 C14 120.2(4) . . ?
C18 C13 S3 117.2(4) . . ?
C14 C13 S3 122.5(3) . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 S4 123.7(3) . . ?
C13 C14 S4 118.9(3) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 S5 123.0(3) . . ?
C16 C15 S5 116.9(3) . . ?
C17 C16 C15 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C21 120.7(5) . . ?
C16 C17 C21 121.7(5) . . ?
C17 C18 C13 122.1(5) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C19 S4 C14 98.8(2) . . ?
C20 C19 S4 113.3(4) . . ?
C20 C19 H19A 108.9 . . ?
S4 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
S4 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
O4 C20 O3 123.5(6) . . ?
O4 C20 C19 119.8(6) . . ?
O3 C20 C19 116.7(5) . . ?
C20 O3 Zn2 110.9(4) . . ?
C23 C21 C24 119.0(7) . . ?
C23 C21 C17 109.7(6) . . ?
C24 C21 C17 113.0(5) . . ?
C23 C21 C22 105.4(10) . . ?
C24 C21 C22 100.6(9) . . ?
C17 C21 C22 107.9(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.4 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 S5 C15 103.40(19) . . ?
C30 C25 C26 120.5(4) . . ?
C30 C25 S5 117.0(3) . . ?
C26 C25 S5 122.5(3) . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 S6 122.2(3) . . ?
C27 C26 S6 120.5(3) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 S7 117.4(3) . . ?
C26 C27 S7 122.0(3) . . ?
C29 C28 C27 122.5(4) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 116.3(4) . . ?
C28 C29 C33 120.9(4) . . ?
C30 C29 C33 122.6(4) . . ?
C29 C30 C25 122.6(4) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C26 S6 C31 99.9(2) . . ?
C32 C31 S6 111.8(3) . . ?
C32 C31 H31A 109.3 . . ?
S6 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
S6 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
O6 C32 O5 123.8(5) . . ?
O6 C32 C31 122.5(5) . . ?
O5 C32 C31 113.7(5) . . ?
C32 O5 Zn2 107.4(3) . 4_575 ?
C29 C33 C35 111.2(3) . . ?
C29 C33 C36 113.2(4) . . ?
C35 C33 C36 107.1(4) . . ?
C29 C33 C34 106.8(4) . . ?
C35 C33 C34 109.7(4) . . ?
C36 C33 C34 108.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 S7 C37 102.76(18) . . ?
C42 C37 C38 120.3(4) . . ?
C42 C37 S7 116.7(3) . . ?
C38 C37 S7 122.8(3) . . ?
C39 C38 C37 117.3(4) . . ?
C39 C38 S8 121.4(4) . . ?
C37 C38 S8 121.2(3) . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 S1 116.6(3) . . ?
C38 C39 S1 122.4(3) . . ?
C41 C40 C39 121.9(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 117.5(4) . . ?
C40 C41 C45 122.9(4) . . ?
C42 C41 C45 119.4(5) . . ?
C37 C42 C41 121.6(4) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C38 S8 C43 96.7(2) . . ?
C44 C43 S8 112.6(3) . . ?
C44 C43 H43A 109.1 . . ?
S8 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
S8 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O7 C44 O8 123.9(5) . . ?
O7 C44 C43 117.0(5) . . ?
O8 C44 C43 119.1(4) . . ?
C44 O8 Zn1 110.8(3) . 2_655 ?
C47 C45 C46 113.0(6) . . ?
C47 C45 C48 111.1(7) . . ?
C46 C45 C48 103.2(6) . . ?
C47 C45 C41 109.6(5) . . ?
C46 C45 C41 111.4(5) . . ?
C48 C45 C41 108.3(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.4 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 N1 C53 116.3(6) . . ?
C49 N1 Zn1 123.5(5) . . ?
C53 N1 Zn1 120.0(4) . . ?
N1 C49 C50 123.5(7) . . ?
N1 C49 H49 118.2 . . ?
C50 C49 H49 118.2 . . ?
C51 C50 C49 118.0(7) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 117.6(8) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
N1 C53 C52 124.2(7) . . ?
N1 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C58 N2 C54 114.4(8) . . ?
C58 N2 Zn1 121.7(6) . . ?
C54 N2 Zn1 123.8(6) . . ?
N2 C54 C55 118.3(11) . . ?
N2 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 123.4(12) . . ?
C56 C55 H55 118.3 . . ?
C54 C55 H55 118.3 . . ?
C57 C56 C55 114.3(11) . . ?
C57 C56 H56 122.8 . . ?
C55 C56 H56 122.9 . . ?
C56 C57 C58 120.4(14) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
N2 C58 C57 129.1(12) . . ?
N2 C58 H58 115.5 . . ?
C57 C58 H58 115.4 . . ?
C63 N3 C59 117.3(6) . . ?
C63 N3 Zn2 120.4(4) . . ?
C59 N3 Zn2 122.2(5) . . ?
N3 C59 C60 122.8(9) . . ?
N3 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C61 C60 C59 118.8(8) . . ?
C61 C60 H60 120.6 . . ?
C59 C60 H60 120.6 . . ?
C60 C61 C62 120.4(8) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C61 C62 C63 119.2(8) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
N3 C63 C62 121.5(6) . . ?
N3 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C68 N4 C64 117.5(4) . . ?
C68 N4 Zn2 123.5(3) . . ?
C64 N4 Zn2 118.9(3) . . ?
N4 C64 C65 122.4(5) . . ?
N4 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 119.3(5) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 117.4(5) . . ?
C66 C67 H67 121.3 . . ?
C68 C67 H67 121.3 . . ?
N4 C68 C67 123.8(5) . . ?
N4 C68 H68 118.1 . . ?
C67 C68 H68 118.1 . . ?
C73 N5 C69 118.3(10) . . ?
N5 C69 C70 125.9(10) . . ?
N5 C69 H69 117.1 . . ?
C70 C69 H69 117.1 . . ?
C71 C70 C69 117.5(14) . . ?
C71 C70 H70 121.3 . . ?
C69 C70 H70 121.3 . . ?
C72 C71 C70 119.8(14) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 120.5(13) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.7 . . ?
N5 C73 C72 118.0(13) . . ?
N5 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C74 O15 H15 110.1 . . ?
O15 C74 H74A 109.5 . . ?
O15 C74 H74B 109.6 . . ?
H74A C74 H74B 109.5 . . ?
O15 C74 H74C 109.3 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O16 C75 H75A 112.8 . . ?
O16 C75 H75B 112.2 . . ?
H75A C75 H75B 106.4 . . ?
O16 C75 H75C 111.6 . . ?
H75A C75 H75C 106.8 . . ?
H75B C75 H75C 106.7 . . ?
C75 O16 H16A 113.5 . . ?
C76 N6 C80 120.0 . . ?
N6 C76 C77 120.0 . . ?
N6 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 N6 120.0 . . ?
C79 C80 H80 120.0 . . ?
N6 C80 H80 120.0 . . ?
C81 O17 H17 109.7 . . ?
O17 C81 H81A 109.4 . . ?
O17 C81 H81B 109.7 . . ?
H81A C81 H81B 109.4 . . ?
O17 C81 H81C 109.4 . . ?
H81A C81 H81C 109.4 . . ?
H81B C81 H81C 109.4 . . ?

_refine_diff_density_max         1.646
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.113

_shelxl_version_number           2014/6



