# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_s04
_database_code_depnum_ccdc_archive 'CCDC 1575831'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H38 Cl2 Co N8 O4'
_chemical_formula_sum            'C38 H38 Cl2 Co N8 O4'
_chemical_formula_weight         800.59

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   11.4097(3)
_cell_length_b                   13.1465(3)
_cell_length_c                   13.9513(4)
_cell_angle_alpha                66.5170(10)
_cell_angle_beta                 83.3220(10)
_cell_angle_gamma                84.4550(10)
_cell_volume                     1903.42(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6000
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      26.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            blue
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .766
_exptl_absorpt_correction_T_max  .844
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19434
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7452
_reflns_number_gt                4837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97

_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)+(0.0518P)²+0.1637P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7452
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84245(3) 0.32894(3) -0.03840(3) 0.03703(13) Uani 1 1 d . . .
Cl1 Cl 0.83542(7) 0.45799(7) -0.20396(6) 0.0539(2) Uani 1 1 d . . .
Cl2 Cl 0.99522(7) 0.32895(8) 0.04962(7) 0.0582(2) Uani 1 1 d . . .
N1 N 0.69512(19) 0.34625(18) 0.04757(18) 0.0351(5) Uani 1 1 d . . .
N2 N 0.56714(19) 0.41069(18) 0.14720(16) 0.0320(5) Uani 1 1 d . . .
N3 N 0.7671(2) 0.42706(19) 0.15341(18) 0.0400(6) Uani 1 1 d . . .
H3A H 0.8397 0.4109 0.1375 0.048 Uiso 1 1 calc R . .
N4 N 0.5711(2) 0.2611(2) 0.3634(2) 0.0553(7) Uani 1 1 d . A .
H4A H 0.6403 0.2648 0.3308 0.066 Uiso 1 1 calc R . .
N5 N 0.8441(2) 0.18217(19) -0.05072(18) 0.0385(6) Uani 1 1 d . . .
N6 N 0.8928(2) 0.04915(19) -0.1128(2) 0.0394(6) Uani 1 1 d . . .
N7 N 0.9162(2) 0.2328(2) -0.2305(2) 0.0461(6) Uani 1 1 d . . .
H7A H 0.9010 0.3025 -0.2454 0.055 Uiso 1 1 calc R . .
N8 N 0.6971(3) 0.0486(3) -0.2001(3) 0.0895(12) Uani 1 1 d . B .
H8B H 0.7081 0.0980 -0.1766 0.107 Uiso 1 1 calc R . .
O1 O 0.6653(2) 0.6218(2) 0.3358(2) 0.0791(8) Uani 1 1 d . . .
O2 O 0.4823(2) 0.57634(18) 0.33768(18) 0.0587(6) Uani 1 1 d . . .
O3 O 1.1221(3) 0.1008(3) -0.4322(3) 0.1026(11) Uani 1 1 d . . .
O4 O 1.0454(3) -0.0605(2) -0.3312(2) 0.0893(9) Uani 1 1 d . . .
C1 C 0.6804(2) 0.3940(2) 0.1161(2) 0.0334(6) Uani 1 1 d . . .
C2 C 0.5791(2) 0.3291(2) 0.0336(2) 0.0325(6) Uani 1 1 d . . .
C3 C 0.5405(3) 0.2817(2) -0.0280(2) 0.0433(7) Uani 1 1 d . . .
H3B H 0.5934 0.2545 -0.0693 0.052 Uiso 1 1 calc R . .
C4 C 0.4199(3) 0.2759(3) -0.0261(2) 0.0480(8) Uani 1 1 d . . .
H4B H 0.3913 0.2433 -0.0663 0.058 Uiso 1 1 calc R . .
C5 C 0.3401(3) 0.3177(3) 0.0345(2) 0.0486(8) Uani 1 1 d . . .
H5A H 0.2595 0.3134 0.0331 0.058 Uiso 1 1 calc R . .
C6 C 0.3781(2) 0.3653(2) 0.0967(2) 0.0413(7) Uani 1 1 d . . .
H6A H 0.3253 0.3934 0.1373 0.050 Uiso 1 1 calc R . .
C7 C 0.4985(2) 0.3690(2) 0.0953(2) 0.0332(6) Uani 1 1 d . . .
C8 C 0.5288(2) 0.4452(2) 0.2340(2) 0.0337(6) Uani 1 1 d . A .
H8A H 0.4608 0.4987 0.2147 0.040 Uiso 1 1 calc R . .
C9 C 0.6291(3) 0.5015(2) 0.2521(2) 0.0367(7) Uani 1 1 d . . .
C10 C 0.7419(3) 0.4865(2) 0.2169(2) 0.0376(7) Uani 1 1 d . A .
C11 C 0.8498(3) 0.5298(3) 0.2352(3) 0.0568(9) Uani 1 1 d . . .
H11A H 0.8281 0.5699 0.2795 0.085 Uiso 1 1 calc R A .
H11B H 0.8863 0.5784 0.1693 0.085 Uiso 1 1 calc R . .
H11C H 0.9044 0.4688 0.2685 0.085 Uiso 1 1 calc R . .
C12 C 0.4912(3) 0.3443(2) 0.3308(2) 0.0362(7) Uani 1 1 d . . .
C13 C 0.3812(3) 0.3401(3) 0.3820(2) 0.0519(8) Uani 1 1 d . A .
H13A H 0.3261 0.3996 0.3579 0.062 Uiso 1 1 calc R . .
C14 C 0.3523(4) 0.2463(3) 0.4700(3) 0.0697(11) Uani 1 1 d . . .
H14A H 0.2780 0.2417 0.5062 0.084 Uiso 1 1 calc R A .
C15 C 0.4350(4) 0.1615(3) 0.5021(3) 0.0711(11) Uani 1 1 d . A .
H15A H 0.4183 0.0971 0.5607 0.085 Uiso 1 1 calc R . .
C16 C 0.5422(4) 0.1719(3) 0.4476(3) 0.0685(11) Uani 1 1 d . . .
H16A H 0.5985 0.1134 0.4705 0.082 Uiso 1 1 calc R A .
C17 C 0.5987(3) 0.5724(2) 0.3113(2) 0.0454(8) Uani 1 1 d . A .
C18 C 0.4409(4) 0.6440(3) 0.3968(3) 0.0784(12) Uani 1 1 d . A 1
H18A H 0.4599 0.7206 0.3562 0.094 Uiso 1 1 calc R A 1
H18B H 0.4792 0.6176 0.4616 0.094 Uiso 1 1 calc R A 1
C19 C 0.3136(4) 0.6364(5) 0.4195(4) 0.120(2) Uani 1 1 d . . .
H19A H 0.2845 0.6811 0.4583 0.181 Uiso 1 1 calc R A 1
H19B H 0.2958 0.5604 0.4603 0.181 Uiso 1 1 calc R A 1
H19C H 0.2766 0.6626 0.3549 0.181 Uiso 1 1 calc R A 1
C20 C 0.8834(2) 0.1586(2) -0.1330(2) 0.0373(7) Uani 1 1 d . . .
C21 C 0.8210(2) 0.0778(2) 0.0296(2) 0.0382(7) Uani 1 1 d . . .
C22 C 0.7755(3) 0.0514(3) 0.1308(3) 0.0497(8) Uani 1 1 d . . .
H22A H 0.7571 0.1060 0.1576 0.060 Uiso 1 1 calc R . .
C23 C 0.7576(3) -0.0588(3) 0.1921(3) 0.0568(9) Uani 1 1 d . . .
H23A H 0.7260 -0.0787 0.2612 0.068 Uiso 1 1 calc R . .
C24 C 0.7858(3) -0.1409(3) 0.1525(3) 0.0595(9) Uani 1 1 d . . .
H24A H 0.7720 -0.2143 0.1957 0.071 Uiso 1 1 calc R . .
C25 C 0.8337(3) -0.1162(3) 0.0511(3) 0.0489(8) Uani 1 1 d . . .
H25A H 0.8535 -0.1708 0.0246 0.059 Uiso 1 1 calc R . .
C26 C 0.8504(2) -0.0051(2) -0.0091(2) 0.0397(7) Uani 1 1 d . . .
C27 C 0.9085(3) 0.0080(3) -0.1969(2) 0.0468(8) Uani 1 1 d . B .
H27A H 0.9543 -0.0634 -0.1724 0.056 Uiso 1 1 calc R . .
C28 C 0.9781(3) 0.0901(3) -0.2904(2) 0.0474(8) Uani 1 1 d . . .
C29 C 0.9737(3) 0.1988(3) -0.3065(2) 0.0487(8) Uani 1 1 d . B .
C30 C 1.0287(3) 0.2930(3) -0.3973(3) 0.0682(11) Uani 1 1 d . . .
H30A H 1.0681 0.2658 -0.4478 0.102 Uiso 1 1 calc R B .
H30B H 1.0849 0.3249 -0.3728 0.102 Uiso 1 1 calc R . .
H30C H 0.9684 0.3485 -0.4294 0.102 Uiso 1 1 calc R . .
C31 C 0.7868(3) -0.0108(3) -0.2216(2) 0.0490(8) Uani 1 1 d . . .
C32 C 0.7729(4) -0.0874(3) -0.2620(3) 0.0768(12) Uani 1 1 d . B .
H32A H 0.8378 -0.1290 -0.2768 0.092 Uiso 1 1 calc R . .
C33 C 0.6611(5) -0.1022(4) -0.2804(4) 0.0974(16) Uani 1 1 d . . .
H33A H 0.6499 -0.1521 -0.3102 0.117 Uiso 1 1 calc R B .
C34 C 0.5687(5) -0.0440(4) -0.2551(4) 0.1044(18) Uani 1 1 d . B .
H34A H 0.4923 -0.0551 -0.2646 0.125 Uiso 1 1 calc R . .
C35 C 0.5883(4) 0.0320(4) -0.2151(4) 0.1113(18) Uani 1 1 d . . .
H35A H 0.5243 0.0729 -0.1981 0.134 Uiso 1 1 calc R B .
C36 C 1.0555(3) 0.0487(4) -0.3601(3) 0.0674(11) Uani 1 1 d . B .
C37 C 1.1257(5) -0.1134(5) -0.3876(6) 0.134(3) Uani 0.936(15) 1 d P B 1
H37A H 1.1321 -0.0665 -0.4619 0.161 Uiso 1 1 calc R B 1
H37B H 1.2037 -0.1252 -0.3624 0.161 Uiso 1 1 calc R B 1
C38 C 1.0819(6) -0.2162(5) -0.3716(5) 0.167(3) Uani 1 1 d . B 1
H38A H 1.1356 -0.2533 -0.4070 0.250 Uiso 1 1 calc R B 1
H38B H 1.0060 -0.2037 -0.3990 0.250 Uiso 1 1 calc R B 1
H38C H 1.0741 -0.2615 -0.2979 0.250 Uiso 1 1 calc R B 1
C37A C 1.126(5) -0.128(5) -0.460(5) 0.04(2) Uiso 0.064(15) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.998(2) . ?
Co1 N5 2.002(2) . ?
Co1 Cl2 2.2459(8) . ?
Co1 Cl1 2.2614(9) . ?
N1 C1 1.325(3) . ?
N1 C2 1.412(3) . ?
N2 C1 1.341(3) . ?
N2 C7 1.404(3) . ?
N2 C8 1.463(3) . ?
N3 C1 1.351(3) . ?
N3 C10 1.388(3) . ?
N3 H3A 0.8600 . ?
N4 C12 1.320(3) . ?
N4 C16 1.323(4) . ?
N4 H4A 0.8600 . ?
N5 C20 1.323(3) . ?
N5 C21 1.408(4) . ?
N6 C20 1.347(3) . ?
N6 C26 1.385(4) . ?
N6 C27 1.463(4) . ?
N7 C20 1.355(4) . ?
N7 C29 1.384(4) . ?
N7 H7A 0.8600 . ?
N8 C31 1.307(4) . ?
N8 C35 1.335(5) . ?
N8 H8B 0.8600 . ?
O1 C17 1.204(4) . ?
O2 C17 1.338(4) . ?
O2 C18 1.452(4) . ?
O3 C36 1.197(4) . ?
O4 C36 1.340(5) . ?
O4 C37 1.446(5) . ?
C2 C3 1.374(4) . ?
C2 C7 1.395(4) . ?
C3 C4 1.382(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.393(4) . ?
C4 H4B 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.376(4) . ?
C6 H6A 0.9300 . ?
C8 C9 1.518(4) . ?
C8 C12 1.521(4) . ?
C8 H8A 0.9800 . ?
C9 C10 1.348(4) . ?
C9 C17 1.469(4) . ?
C10 C11 1.493(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.364(4) . ?
C13 C14 1.383(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.352(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.351(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C18 C19 1.455(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.363(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.375(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9300 . ?
C27 C28 1.517(4) . ?
C27 C31 1.535(4) . ?
C27 H27A 0.9800 . ?
C28 C29 1.353(4) . ?
C28 C36 1.466(4) . ?
C29 C30 1.499(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.364(4) . ?
C32 C33 1.376(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.340(7) . ?
C33 H33A 0.9300 . ?
C34 C35 1.370(7) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 C38 1.410(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N5 108.43(9) . . ?
N1 Co1 Cl2 106.91(7) . . ?
N5 Co1 Cl2 109.21(7) . . ?
N1 Co1 Cl1 109.19(7) . . ?
N5 Co1 Cl1 105.42(7) . . ?
Cl2 Co1 Cl1 117.43(4) . . ?
C1 N1 C2 104.2(2) . . ?
C1 N1 Co1 128.35(18) . . ?
C2 N1 Co1 126.42(17) . . ?
C1 N2 C7 106.7(2) . . ?
C1 N2 C8 124.3(2) . . ?
C7 N2 C8 127.9(2) . . ?
C1 N3 C10 121.5(2) . . ?
C1 N3 H3A 119.3 . . ?
C10 N3 H3A 119.3 . . ?
C12 N4 C16 118.4(3) . . ?
C12 N4 H4A 120.8 . . ?
C16 N4 H4A 120.8 . . ?
C20 N5 C21 103.9(2) . . ?
C20 N5 Co1 127.5(2) . . ?
C21 N5 Co1 128.02(18) . . ?
C20 N6 C26 106.6(2) . . ?
C20 N6 C27 121.9(3) . . ?
C26 N6 C27 128.8(2) . . ?
C20 N7 C29 121.5(3) . . ?
C20 N7 H7A 119.3 . . ?
C29 N7 H7A 119.3 . . ?
C31 N8 C35 119.3(4) . . ?
C31 N8 H8B 120.3 . . ?
C35 N8 H8B 120.3 . . ?
C17 O2 C18 116.2(3) . . ?
C36 O4 C37 116.0(4) . . ?
N1 C1 N2 114.2(2) . . ?
N1 C1 N3 126.0(2) . . ?
N2 C1 N3 119.7(2) . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 N1 130.1(2) . . ?
C7 C2 N1 109.4(2) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 H3B 121.3 . . ?
C4 C3 H3B 121.3 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4B 119.2 . . ?
C5 C4 H4B 119.2 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C7 C6 C5 116.3(3) . . ?
C7 C6 H6A 121.8 . . ?
C5 C6 H6A 121.8 . . ?
C6 C7 C2 122.7(3) . . ?
C6 C7 N2 131.8(3) . . ?
C2 C7 N2 105.4(2) . . ?
N2 C8 C9 108.6(2) . . ?
N2 C8 C12 109.3(2) . . ?
C9 C8 C12 112.3(2) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C12 C8 H8A 108.8 . . ?
C10 C9 C17 120.9(3) . . ?
C10 C9 C8 121.9(2) . . ?
C17 C9 C8 117.1(3) . . ?
C9 C10 N3 119.8(3) . . ?
C9 C10 C11 127.7(3) . . ?
N3 C10 C11 112.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 121.6(3) . . ?
N4 C12 C8 116.4(2) . . ?
C13 C12 C8 122.0(3) . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14A 120.8 . . ?
C13 C14 H14A 120.8 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
N4 C16 C15 123.4(4) . . ?
N4 C16 H16A 118.3 . . ?
C15 C16 H16A 118.3 . . ?
O1 C17 O2 121.7(3) . . ?
O1 C17 C9 127.3(3) . . ?
O2 C17 C9 111.0(3) . . ?
O2 C18 C19 108.2(3) . . ?
O2 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 114.1(3) . . ?
N5 C20 N7 126.2(3) . . ?
N6 C20 N7 119.6(3) . . ?
C22 C21 C26 120.5(3) . . ?
C22 C21 N5 130.0(3) . . ?
C26 C21 N5 109.4(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 115.9(3) . . ?
C24 C25 H25A 122.0 . . ?
C26 C25 H25A 122.0 . . ?
C25 C26 N6 131.5(3) . . ?
C25 C26 C21 122.6(3) . . ?
N6 C26 C21 105.8(3) . . ?
N6 C27 C28 108.6(2) . . ?
N6 C27 C31 108.9(2) . . ?
C28 C27 C31 113.4(3) . . ?
N6 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C31 C27 H27A 108.6 . . ?
C29 C28 C36 120.3(3) . . ?
C29 C28 C27 120.7(3) . . ?
C36 C28 C27 118.9(3) . . ?
C28 C29 N7 119.3(3) . . ?
C28 C29 C30 128.5(3) . . ?
N7 C29 C30 112.2(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 C32 121.8(3) . . ?
N8 C31 C27 116.7(3) . . ?
C32 C31 C27 121.5(3) . . ?
C31 C32 C33 118.8(4) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
N8 C35 C34 121.5(5) . . ?
N8 C35 H35A 119.3 . . ?
C34 C35 H35A 119.3 . . ?
O3 C36 O4 122.2(3) . . ?
O3 C36 C28 127.1(4) . . ?
O4 C36 C28 110.6(4) . . ?
C38 C37 O4 108.6(5) . . ?
C38 C37 H37A 110.0 . . ?
O4 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
O4 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_ns248
_database_code_depnum_ccdc_archive 'CCDC 1575832'
_audit_update_record             
;
2017-09-21 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 Co3 I6 N8 O8 S4'
_chemical_formula_sum            'C46 H60 Co3 I6 N8 O8 S4'
_chemical_formula_weight         1919.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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

_cell_length_a                   10.2940(3)
_cell_length_b                   18.0946(5)
_cell_length_c                   18.0830(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.9810(10)
_cell_angle_gamma                90.00
_cell_volume                     3306.57(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4500
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.00

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1838
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .280
_exptl_absorpt_correction_T_max  .472
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35606
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6489
_reflns_number_gt                5378
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97

_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)+(0.0422P)²+9.1971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6489
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.53118(5) 0.18604(3) 0.29529(3) 0.03081(14) Uani 1 1 d . . .
Co2 Co 1.0000 0.0000 0.0000 0.02822(17) Uani 1 2 d S . .
I1 I 0.4956(6) 0.0997(3) 0.1808(3) 0.0888(12) Uani 0.55(3) 1 d P A 1
I2 I 0.4417(4) 0.3202(3) 0.2789(3) 0.0610(10) Uani 0.55(3) 1 d P A 1
I1A I 0.5159(11) 0.1055(5) 0.1738(4) 0.0804(14) Uani 0.45(3) 1 d P A 2
I2A I 0.4389(7) 0.3148(5) 0.2642(10) 0.0934(17) Uani 0.45(3) 1 d P A 2
I3 I 0.43073(3) 0.12317(2) 0.402596(19) 0.04951(11) Uani 1 1 d . A .
N1 N 0.7341(3) 0.17839(19) 0.3330(2) 0.0329(8) Uani 1 1 d . A .
N2 N 0.9259(3) 0.11718(17) 0.35043(18) 0.0271(7) Uani 1 1 d . A .
N3 N 0.7434(4) 0.0536(2) 0.3771(2) 0.0360(8) Uani 1 1 d . A .
H3A H 0.6597 0.0519 0.3765 0.043 Uiso 1 1 calc R . .
N4 N 1.0166(3) -0.00082(19) 0.12028(18) 0.0308(7) Uani 1 1 d . . .
O1 O 1.0088(4) -0.1261(2) 0.4558(2) 0.0651(11) Uani 1 1 d . A .
O2 O 1.1535(3) -0.06407(18) 0.40236(19) 0.0482(8) Uani 1 1 d . A .
O3 O 1.1470(3) 0.08223(17) 0.01154(17) 0.0395(7) Uani 1 1 d . . .
O4 O 1.1422(3) -0.08193(18) -0.00418(18) 0.0441(8) Uani 1 1 d . . .
S1 S 1.11312(14) 0.16352(7) -0.00008(8) 0.0521(3) Uani 1 1 d . . .
S2 S 1.25848(13) -0.11029(7) 0.05218(7) 0.0467(3) Uani 1 1 d . . .
C1 C 0.7965(4) 0.1159(2) 0.3535(2) 0.0286(8) Uani 1 1 d . . .
C2 C 0.8312(4) 0.2245(2) 0.3127(2) 0.0301(9) Uani 1 1 d . . .
C3 C 0.8230(5) 0.2961(2) 0.2851(3) 0.0405(10) Uani 1 1 d . A .
H3B H 0.7440 0.3225 0.2784 0.049 Uiso 1 1 calc R . .
C4 C 0.9357(5) 0.3268(2) 0.2681(3) 0.0457(12) Uani 1 1 d . . .
H4A H 0.9321 0.3749 0.2495 0.055 Uiso 1 1 calc R A .
C5 C 1.0558(5) 0.2885(2) 0.2777(3) 0.0444(11) Uani 1 1 d . A .
H5A H 1.1296 0.3111 0.2649 0.053 Uiso 1 1 calc R . .
C6 C 1.0661(4) 0.2173(2) 0.3061(3) 0.0357(9) Uani 1 1 d . . .
H6A H 1.1456 0.1915 0.3137 0.043 Uiso 1 1 calc R A .
C7 C 0.9517(4) 0.1867(2) 0.3226(2) 0.0292(8) Uani 1 1 d . A .
C8 C 1.0086(4) 0.0507(2) 0.3527(2) 0.0270(8) Uani 1 1 d . . .
H8A H 1.0981 0.0618 0.3800 0.032 Uiso 1 1 calc R A .
C9 C 0.9486(5) -0.0101(2) 0.3945(2) 0.0321(9) Uani 1 1 d . A .
C10 C 0.8212(5) -0.0076(2) 0.4021(2) 0.0357(10) Uani 1 1 d . . .
C11 C 0.7455(6) -0.0654(3) 0.4355(3) 0.0553(13) Uani 1 1 d . A .
H11A H 0.8026 -0.1065 0.4523 0.083 Uiso 1 1 calc R . .
H11B H 0.6722 -0.0820 0.3982 0.083 Uiso 1 1 calc R . .
H11C H 0.7132 -0.0448 0.4775 0.083 Uiso 1 1 calc R . .
C12 C 1.0362(5) -0.0729(2) 0.4212(2) 0.0392(10) Uani 1 1 d . . .
C13 C 1.2467(6) -0.1241(3) 0.4211(4) 0.0636(16) Uani 1 1 d . . .
H13A H 1.2711 -0.1293 0.4753 0.076 Uiso 1 1 calc R A .
H13B H 1.2070 -0.1701 0.4004 0.076 Uiso 1 1 calc R . .
C14 C 1.3606(9) -0.1083(5) 0.3903(5) 0.106(3) Uani 1 1 d . A .
H14A H 1.4238 -0.1475 0.4027 0.159 Uiso 1 1 calc R . .
H14B H 1.3992 -0.0627 0.4109 0.159 Uiso 1 1 calc R . .
H14C H 1.3359 -0.1040 0.3366 0.159 Uiso 1 1 calc R . .
C15 C 1.0145(4) 0.0291(2) 0.2716(2) 0.0254(8) Uani 1 1 d . A .
C16 C 0.9000(4) 0.0081(2) 0.2225(2) 0.0325(9) Uani 1 1 d . . .
H16A H 0.8205 0.0037 0.2394 0.039 Uiso 1 1 calc R A .
C17 C 0.9053(4) -0.0063(2) 0.1481(2) 0.0336(9) Uani 1 1 d . A .
H17A H 0.8279 -0.0204 0.1158 0.040 Uiso 1 1 calc R . .
C18 C 1.1275(4) 0.0173(2) 0.1688(2) 0.0327(9) Uani 1 1 d . A .
H18A H 1.2062 0.0200 0.1508 0.039 Uiso 1 1 calc R . .
C19 C 1.1309(4) 0.0321(2) 0.2444(2) 0.0300(8) Uani 1 1 d . . .
H19A H 1.2102 0.0438 0.2763 0.036 Uiso 1 1 calc R A .
C20 C 1.1073(8) 0.1988(3) 0.0914(4) 0.081(2) Uani 1 1 d . . .
H20A H 1.0295 0.1806 0.1074 0.122 Uiso 1 1 calc R . .
H20B H 1.1047 0.2518 0.0897 0.122 Uiso 1 1 calc R . .
H20C H 1.1845 0.1830 0.1264 0.122 Uiso 1 1 calc R . .
C21 C 1.2644(8) 0.2045(4) -0.0131(5) 0.094(3) Uani 1 1 d . . .
H21A H 1.2820 0.1907 -0.0615 0.141 Uiso 1 1 calc R . .
H21B H 1.3354 0.1877 0.0256 0.141 Uiso 1 1 calc R . .
H21C H 1.2576 0.2574 -0.0105 0.141 Uiso 1 1 calc R . .
C22 C 1.3961(6) -0.0607(4) 0.0318(4) 0.0742(18) Uani 1 1 d . . .
H22A H 1.3932 -0.0107 0.0491 0.111 Uiso 1 1 calc R . .
H22B H 1.3930 -0.0608 -0.0216 0.111 Uiso 1 1 calc R . .
H22C H 1.4765 -0.0837 0.0568 0.111 Uiso 1 1 calc R . .
C23 C 1.2930(8) -0.1974(3) 0.0154(4) 0.079(2) Uani 1 1 d . . .
H23A H 1.2255 -0.2321 0.0219 0.118 Uiso 1 1 calc R . .
H23B H 1.3774 -0.2148 0.0417 0.118 Uiso 1 1 calc R . .
H23C H 1.2949 -0.1926 -0.0372 0.118 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
Co1 N1 2.075(4) . ?
Co1 I2A 2.538(7) . ?
Co1 I1 2.563(5) . ?
Co1 I2 2.594(5) . ?
Co1 I1A 2.616(6) . ?
Co1 I3 2.6254(6) . ?
Co2 O4 2.095(3) . ?
Co2 O4 2.095(3) 3_755 ?
Co2 O3 2.104(3) . ?
Co2 O3 2.104(3) 3_755 ?
Co2 N4 2.149(3) . ?
Co2 N4 2.149(3) 3_755 ?
N1 C1 1.318(5) . ?
N1 C2 1.403(5) . ?
N2 C1 1.345(5) . ?
N2 C7 1.398(5) . ?
N2 C8 1.470(5) . ?
N3 C1 1.357(5) . ?
N3 C10 1.392(6) . ?
N3 H3A 0.8600 . ?
N4 C17 1.340(5) . ?
N4 C18 1.341(5) . ?
O1 C12 1.211(6) . ?
O2 C12 1.325(6) . ?
O2 C13 1.447(6) . ?
O3 S1 1.517(3) . ?
O4 S2 1.506(3) . ?
S1 C21 1.781(7) . ?
S1 C20 1.785(7) . ?
S2 C23 1.773(6) . ?
S2 C22 1.774(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.398(6) . ?
C3 C4 1.373(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.400(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C8 C15 1.529(5) . ?
C8 C9 1.529(5) . ?
C8 H8A 0.9800 . ?
C9 C10 1.345(6) . ?
C9 C12 1.473(6) . ?
C10 C11 1.499(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 C14 1.419(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C19 1.380(5) . ?
C15 C16 1.388(6) . ?
C16 C17 1.381(6) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 I2A 116.4(2) . . ?
N1 Co1 I1 101.81(16) . . ?
I2A Co1 I1 113.0(4) . . ?
N1 Co1 I2 114.41(14) . . ?
I2A Co1 I2 6.1(4) . . ?
I1 Co1 I2 119.03(17) . . ?
N1 Co1 I1A 97.7(2) . . ?
I2A Co1 I1A 111.4(5) . . ?
I1 Co1 I1A 6.2(3) . . ?
I2 Co1 I1A 117.6(2) . . ?
N1 Co1 I3 104.01(10) . . ?
I2A Co1 I3 112.2(3) . . ?
I1 Co1 I3 108.48(17) . . ?
I2 Co1 I3 107.98(11) . . ?
I1A Co1 I3 114.2(3) . . ?
O4 Co2 O4 180.0(2) . 3_755 ?
O4 Co2 O3 90.54(13) . . ?
O4 Co2 O3 89.46(13) 3_755 . ?
O4 Co2 O3 89.46(13) . 3_755 ?
O4 Co2 O3 90.54(13) 3_755 3_755 ?
O3 Co2 O3 180.00(12) . 3_755 ?
O4 Co2 N4 96.33(13) . . ?
O4 Co2 N4 83.67(13) 3_755 . ?
O3 Co2 N4 89.29(12) . . ?
O3 Co2 N4 90.71(12) 3_755 . ?
O4 Co2 N4 83.67(13) . 3_755 ?
O4 Co2 N4 96.33(13) 3_755 3_755 ?
O3 Co2 N4 90.71(12) . 3_755 ?
O3 Co2 N4 89.29(12) 3_755 3_755 ?
N4 Co2 N4 180.0(3) . 3_755 ?
C1 N1 C2 104.6(3) . . ?
C1 N1 Co1 123.8(3) . . ?
C2 N1 Co1 126.6(3) . . ?
C1 N2 C7 106.7(3) . . ?
C1 N2 C8 123.9(3) . . ?
C7 N2 C8 126.7(3) . . ?
C1 N3 C10 121.5(4) . . ?
C1 N3 H3A 119.3 . . ?
C10 N3 H3A 119.3 . . ?
C17 N4 C18 117.0(3) . . ?
C17 N4 Co2 118.2(3) . . ?
C18 N4 Co2 123.6(3) . . ?
C12 O2 C13 116.5(4) . . ?
S1 O3 Co2 121.98(19) . . ?
S2 O4 Co2 133.4(2) . . ?
O3 S1 C21 103.8(3) . . ?
O3 S1 C20 105.4(3) . . ?
C21 S1 C20 99.1(4) . . ?
O4 S2 C23 103.9(3) . . ?
O4 S2 C22 104.5(3) . . ?
C23 S2 C22 98.4(4) . . ?
N1 C1 N2 114.0(3) . . ?
N1 C1 N3 126.7(4) . . ?
N2 C1 N3 119.3(4) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 N1 130.8(4) . . ?
C7 C2 N1 109.5(4) . . ?
C4 C3 C2 117.6(4) . . ?
C4 C3 H3B 121.2 . . ?
C2 C3 H3B 121.2 . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 116.4(4) . . ?
C5 C6 H6A 121.8 . . ?
C7 C6 H6A 121.8 . . ?
C6 C7 N2 131.7(4) . . ?
C6 C7 C2 123.1(4) . . ?
N2 C7 C2 105.2(3) . . ?
N2 C8 C15 108.1(3) . . ?
N2 C8 C9 108.5(3) . . ?
C15 C8 C9 112.5(3) . . ?
N2 C8 H8A 109.2 . . ?
C15 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C10 C9 C12 122.7(4) . . ?
C10 C9 C8 121.3(4) . . ?
C12 C9 C8 115.9(4) . . ?
C9 C10 N3 120.4(4) . . ?
C9 C10 C11 127.6(4) . . ?
N3 C10 C11 112.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 O2 122.8(5) . . ?
O1 C12 C9 126.4(5) . . ?
O2 C12 C9 110.7(4) . . ?
C14 C13 O2 108.5(6) . . ?
C14 C13 H13A 110.0 . . ?
O2 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
O2 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 118.1(3) . . ?
C19 C15 C8 121.8(3) . . ?
C16 C15 C8 120.0(3) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
N4 C17 C16 123.2(4) . . ?
N4 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
N4 C18 C19 123.3(4) . . ?
N4 C18 H18A 118.3 . . ?
C19 C18 H18A 118.3 . . ?
C15 C19 C18 118.9(4) . . ?
C15 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
S1 C20 H20A 109.5 . . ?
S1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S2 C23 H23A 109.5 . . ?
S2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.099
