# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014


data_ic12113

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70.73 H50.94 Cl3.53 Co5 N34 O0.74 S2'
_chemical_formula_weight         1872.73

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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

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

_cell_length_a                   12.9626(4)
_cell_length_b                   16.2465(7)
_cell_length_c                   18.6106(9)
_cell_angle_alpha                80.411(3)
_cell_angle_beta                 89.948(3)
_cell_angle_gamma                88.872(3)
_cell_volume                     3863.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32747
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13477
_reflns_number_gt                8069
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. The distance restraints 
 are used to the solvents. 
;

_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)+(0.1192P)²+4.4031P] 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         13477
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.045
_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 0.58380(7) 0.76227(6) 0.64794(5) 0.0279(2) Uani 1 1 d . . .
Co2 Co 0.67320(6) 0.63589(6) 0.68118(5) 0.0265(2) Uani 1 1 d . . .
Co3 Co 0.77844(6) 0.44966(6) 0.72697(5) 0.0291(2) Uani 1 1 d . . .
Co4 Co 0.88463(7) 0.26602(6) 0.77022(5) 0.0287(2) Uani 1 1 d . . .
Co5 Co 0.96445(7) 0.13631(6) 0.81027(5) 0.0313(3) Uani 1 1 d . . .
S1 S 0.4744(2) 1.04545(15) 0.61345(16) 0.0688(8) Uani 1 1 d . . .
S2 S 1.1560(3) -0.1166(2) 0.8995(2) 0.1152(14) Uani 1 1 d . . .
N1 N 0.5171(4) 0.7103(4) 0.5737(3) 0.0316(13) Uani 1 1 d . . .
N2 N 0.4182(5) 0.6325(4) 0.4700(4) 0.0436(16) Uani 1 1 d . . .
N3 N 0.6501(4) 0.6126(3) 0.5837(3) 0.0291(13) Uani 1 1 d . . .
N4 N 0.7616(4) 0.5007(3) 0.6049(3) 0.0277(13) Uani 1 1 d . . .
N5 N 0.8681(4) 0.3903(4) 0.6376(3) 0.0303(13) Uani 1 1 d . . .
N6 N 0.9695(4) 0.2779(4) 0.6841(3) 0.0312(13) Uani 1 1 d . . .
N7 N 1.2424(5) 0.2305(4) 0.6512(4) 0.0482(18) Uani 1 1 d . . .
N8 N 1.0776(4) 0.1745(4) 0.7443(3) 0.0333(14) Uani 1 1 d . . .
N9 N 0.6600(4) 0.8015(3) 0.7256(3) 0.0298(13) Uani 1 1 d . . .
N10 N 0.7709(5) 0.8575(4) 0.8361(4) 0.0421(16) Uani 1 1 d . . .
N11 N 0.6912(4) 0.6642(3) 0.7766(3) 0.0299(13) Uani 1 1 d . . .
N12 N 0.7285(4) 0.5268(3) 0.8172(3) 0.0280(13) Uani 1 1 d . . .
N13 N 0.7637(4) 0.3905(3) 0.8433(3) 0.0253(12) Uani 1 1 d . . .
N14 N 0.8047(4) 0.2501(3) 0.8580(3) 0.0291(13) Uani 1 1 d . . .
N15 N 0.6585(5) 0.0710(4) 0.9478(4) 0.0464(17) Uani 1 1 d . . .
N16 N 0.8427(4) 0.1088(3) 0.8704(3) 0.0298(13) Uani 1 1 d . . .
N17 N 0.6978(4) 0.7959(3) 0.5827(3) 0.0293(13) Uani 1 1 d . . .
N18 N 0.8640(5) 0.8509(5) 0.4926(4) 0.0508(18) Uani 1 1 d . . .
N19 N 0.7993(4) 0.6934(4) 0.6493(3) 0.0299(13) Uani 1 1 d . . .
N20 N 0.8818(4) 0.5741(4) 0.7048(3) 0.0297(13) Uani 1 1 d . . .
N21 N 0.9441(4) 0.4497(3) 0.7602(3) 0.0304(13) Uani 1 1 d . . .
N22 N 0.9909(4) 0.3188(3) 0.8177(3) 0.0319(14) Uani 1 1 d . . .
N23 N 1.1184(5) 0.2625(4) 0.9950(4) 0.0506(18) Uani 1 1 d . . .
N24 N 1.0259(4) 0.1883(3) 0.8873(3) 0.0330(14) Uani 1 1 d . . .
N25 N 0.4783(4) 0.7179(4) 0.7184(3) 0.0307(13) Uani 1 1 d . . .
N26 N 0.3323(5) 0.6501(4) 0.8214(4) 0.0404(15) Uani 1 1 d . . .
N27 N 0.5436(4) 0.5854(3) 0.7116(3) 0.0284(13) Uani 1 1 d . . .
N28 N 0.6079(4) 0.4521(3) 0.7139(3) 0.0262(12) Uani 1 1 d . . .
N29 N 0.6867(4) 0.3278(3) 0.7159(3) 0.0276(13) Uani 1 1 d . . .
N30 N 0.7831(4) 0.2084(3) 0.7228(3) 0.0298(13) Uani 1 1 d . . .
N31 N 0.8054(5) 0.0450(4) 0.6078(4) 0.0448(17) Uani 1 1 d . . .
N32 N 0.8973(4) 0.0973(3) 0.7279(3) 0.0305(13) Uani 1 1 d . . .
N33 N 0.5020(5) 0.8765(4) 0.6179(3) 0.0345(14) Uani 1 1 d . . .
N34 N 1.0343(4) 0.0197(4) 0.8490(4) 0.0349(14) Uani 1 1 d . . .
C1 C 0.4227(5) 0.7356(5) 0.5466(4) 0.0398(18) Uani 1 1 d . . .
H1A H 0.3882 0.7809 0.5634 0.048 Uiso 1 1 calc R . .
C2 C 0.3753(6) 0.6969(5) 0.4950(4) 0.045(2) Uani 1 1 d . . .
H2A H 0.3096 0.7172 0.4767 0.055 Uiso 1 1 calc R . .
C3 C 0.5099(5) 0.6077(5) 0.4950(4) 0.0359(17) Uani 1 1 d . . .
H3A H 0.5433 0.5634 0.4760 0.043 Uiso 1 1 calc R . .
C4 C 0.5624(5) 0.6435(4) 0.5491(4) 0.0310(16) Uani 1 1 d . . .
C5 C 0.7155(5) 0.5576(4) 0.5555(4) 0.0289(15) Uani 1 1 d . . .
C6 C 0.7384(5) 0.5641(5) 0.4803(4) 0.0340(17) Uani 1 1 d . . .
H6A H 0.7068 0.6070 0.4459 0.041 Uiso 1 1 calc R . .
C7 C 0.8061(5) 0.5087(5) 0.4576(4) 0.0359(17) Uani 1 1 d . . .
H7A H 0.8213 0.5128 0.4072 0.043 Uiso 1 1 calc R . .
C8 C 0.8530(5) 0.4459(4) 0.5077(4) 0.0321(16) Uani 1 1 d . . .
C9 C 0.8283(5) 0.4454(4) 0.5815(4) 0.0259(15) Uani 1 1 d . . .
C10 C 0.9238(6) 0.3812(5) 0.4939(4) 0.0396(18) Uani 1 1 d . . .
H10A H 0.9428 0.3772 0.4453 0.048 Uiso 1 1 calc R . .
C11 C 0.9638(5) 0.3256(5) 0.5505(4) 0.0348(17) Uani 1 1 d . . .
H11A H 1.0105 0.2827 0.5413 0.042 Uiso 1 1 calc R . .
C12 C 0.9352(5) 0.3319(4) 0.6241(4) 0.0305(16) Uani 1 1 d . . .
C13 C 1.0643(5) 0.2397(4) 0.6888(4) 0.0323(16) Uani 1 1 d . . .
C14 C 1.1498(5) 0.2684(5) 0.6453(5) 0.0414(19) Uani 1 1 d . . .
H14A H 1.1409 0.3173 0.6098 0.050 Uiso 1 1 calc R . .
C15 C 1.2506(6) 0.1617(5) 0.7025(5) 0.053(2) Uani 1 1 d . . .
H15A H 1.3133 0.1300 0.7062 0.063 Uiso 1 1 calc R . .
C16 C 1.1727(5) 0.1358(5) 0.7495(5) 0.046(2) Uani 1 1 d . . .
H16A H 1.1847 0.0894 0.7870 0.055 Uiso 1 1 calc R . .
C17 C 0.6796(5) 0.8835(4) 0.7247(4) 0.0330(17) Uani 1 1 d . . .
H17A H 0.6563 0.9233 0.6845 0.040 Uiso 1 1 calc R . .
C18 C 0.7316(6) 0.9103(5) 0.7795(4) 0.0399(18) Uani 1 1 d . . .
H18A H 0.7403 0.9686 0.7776 0.048 Uiso 1 1 calc R . .
C19 C 0.7568(5) 0.7774(5) 0.8364(4) 0.0372(18) Uani 1 1 d . . .
H19A H 0.7858 0.7384 0.8752 0.045 Uiso 1 1 calc R . .
C20 C 0.7006(5) 0.7463(4) 0.7818(4) 0.0311(16) Uani 1 1 d . . .
C21 C 0.6992(5) 0.6008(4) 0.8349(4) 0.0280(15) Uani 1 1 d . . .
C22 C 0.6712(6) 0.6065(5) 0.9087(4) 0.0394(18) Uani 1 1 d . . .
H22A H 0.6485 0.6586 0.9206 0.047 Uiso 1 1 calc R . .
C23 C 0.6768(6) 0.5383(5) 0.9613(4) 0.045(2) Uani 1 1 d . . .
H23A H 0.6578 0.5420 1.0100 0.054 Uiso 1 1 calc R . .
C24 C 0.7115(6) 0.4609(4) 0.9431(4) 0.0354(17) Uani 1 1 d . . .
C25 C 0.7338(5) 0.4590(4) 0.8703(4) 0.0294(16) Uani 1 1 d . . .
C26 C 0.7237(6) 0.3829(5) 0.9918(4) 0.044(2) Uani 1 1 d . . .
H26A H 0.7109 0.3801 1.0425 0.052 Uiso 1 1 calc R . .
C27 C 0.7536(6) 0.3132(5) 0.9653(4) 0.0376(18) Uani 1 1 d . . .
H27A H 0.7628 0.2616 0.9974 0.045 Uiso 1 1 calc R . .
C28 C 0.7711(5) 0.3176(4) 0.8891(4) 0.0333(17) Uani 1 1 d . . .
C29 C 0.7790(5) 0.1708(4) 0.8869(4) 0.0332(17) Uani 1 1 d . . .
C30 C 0.6856(6) 0.1486(5) 0.9252(4) 0.0424(19) Uani 1 1 d . . .
H30A H 0.6404 0.1922 0.9348 0.051 Uiso 1 1 calc R . .
C31 C 0.7257(6) 0.0114(5) 0.9325(5) 0.048(2) Uani 1 1 d . . .
H31A H 0.7103 -0.0455 0.9489 0.058 Uiso 1 1 calc R . .
C32 C 0.8145(6) 0.0300(5) 0.8944(4) 0.0373(18) Uani 1 1 d . . .
H32A H 0.8580 -0.0145 0.8846 0.045 Uiso 1 1 calc R . .
C33 C 0.6867(6) 0.8557(5) 0.5230(4) 0.0382(18) Uani 1 1 d . . .
H33A H 0.6203 0.8801 0.5116 0.046 Uiso 1 1 calc R . .
C34 C 0.7671(6) 0.8819(5) 0.4790(4) 0.045(2) Uani 1 1 d . . .
H34A H 0.7550 0.9234 0.4374 0.054 Uiso 1 1 calc R . .
C35 C 0.8744(6) 0.7921(5) 0.5490(4) 0.0415(19) Uani 1 1 d . . .
H35A H 0.9417 0.7690 0.5594 0.050 Uiso 1 1 calc R . .
C36 C 0.7941(5) 0.7601(4) 0.5959(4) 0.0329(16) Uani 1 1 d . . .
C37 C 0.8896(5) 0.6552(4) 0.6783(4) 0.0288(15) Uani 1 1 d . . .
C38 C 0.9847(5) 0.6965(5) 0.6856(4) 0.0407(19) Uani 1 1 d . . .
H38A H 0.9884 0.7553 0.6713 0.049 Uiso 1 1 calc R . .
C39 C 1.0687(5) 0.6523(5) 0.7128(4) 0.0425(19) Uani 1 1 d . . .
H39A H 1.1324 0.6797 0.7151 0.051 Uiso 1 1 calc R . .
C40 C 1.0632(5) 0.5656(5) 0.7380(4) 0.0347(17) Uani 1 1 d . . .
C41 C 0.9653(5) 0.5306(4) 0.7337(4) 0.0297(16) Uani 1 1 d . . .
C42 C 1.1423(5) 0.5100(5) 0.7701(4) 0.0411(19) Uani 1 1 d . . .
H42A H 1.2105 0.5293 0.7736 0.049 Uiso 1 1 calc R . .
C43 C 1.1208(5) 0.4299(5) 0.7957(4) 0.0389(18) Uani 1 1 d . . .
H43A H 1.1747 0.3928 0.8159 0.047 Uiso 1 1 calc R . .
C44 C 1.0179(5) 0.3991(4) 0.7931(4) 0.0295(16) Uani 1 1 d . . .
C45 C 1.0353(5) 0.2726(4) 0.8790(4) 0.0318(16) Uani 1 1 d . . .
C46 C 1.0832(6) 0.3080(5) 0.9348(4) 0.0407(19) Uani 1 1 d . . .
H46A H 1.0901 0.3669 0.9284 0.049 Uiso 1 1 calc R . .
C47 C 1.1056(7) 0.1786(5) 1.0022(5) 0.051(2) Uani 1 1 d . . .
H47A H 1.1307 0.1438 1.0449 0.061 Uiso 1 1 calc R . .
C48 C 1.0589(6) 0.1434(5) 0.9510(4) 0.0409(19) Uani 1 1 d . . .
H48A H 1.0486 0.0849 0.9599 0.049 Uiso 1 1 calc R . .
C49 C 0.4122(6) 0.7667(5) 0.7489(4) 0.0422(19) Uani 1 1 d . . .
H49A H 0.4162 0.8257 0.7361 0.051 Uiso 1 1 calc R . .
C50 C 0.3391(6) 0.7332(5) 0.7982(5) 0.049(2) Uani 1 1 d . . .
H50A H 0.2915 0.7698 0.8166 0.059 Uiso 1 1 calc R . .
C51 C 0.3972(5) 0.6038(5) 0.7925(4) 0.0354(17) Uani 1 1 d . . .
H51A H 0.3949 0.5452 0.8083 0.042 Uiso 1 1 calc R . .
C52 C 0.4718(5) 0.6338(4) 0.7388(4) 0.0302(16) Uani 1 1 d . . .
C53 C 0.5260(5) 0.5029(4) 0.7083(4) 0.0269(15) Uani 1 1 d . . .
C54 C 0.4253(5) 0.4719(4) 0.6947(4) 0.0333(17) Uani 1 1 d . . .
H54A H 0.3671 0.5089 0.6887 0.040 Uiso 1 1 calc R . .
C55 C 0.4142(5) 0.3890(5) 0.6907(4) 0.0354(17) Uani 1 1 d . . .
H55A H 0.3479 0.3680 0.6828 0.042 Uiso 1 1 calc R . .
C56 C 0.5011(5) 0.3351(4) 0.6982(4) 0.0309(16) Uani 1 1 d . . .
C57 C 0.5955(5) 0.3712(4) 0.7092(4) 0.0277(15) Uani 1 1 d . . .
C58 C 0.5036(5) 0.2489(5) 0.6959(4) 0.0371(18) Uani 1 1 d . . .
H58A H 0.4410 0.2215 0.6896 0.045 Uiso 1 1 calc R . .
C59 C 0.5935(5) 0.2039(5) 0.7025(4) 0.0373(18) Uani 1 1 d . . .
H59A H 0.5943 0.1458 0.7009 0.045 Uiso 1 1 calc R . .
C60 C 0.6882(5) 0.2469(4) 0.7119(4) 0.0299(16) Uani 1 1 d . . .
C61 C 0.8111(5) 0.1384(4) 0.6967(4) 0.0315(16) Uani 1 1 d . . .
C62 C 0.7680(5) 0.1088(5) 0.6361(4) 0.0373(18) Uani 1 1 d . . .
H62A H 0.7080 0.1368 0.6142 0.045 Uiso 1 1 calc R . .
C63 C 0.8925(6) 0.0073(5) 0.6399(5) 0.045(2) Uani 1 1 d . . .
H63A H 0.9228 -0.0384 0.6211 0.054 Uiso 1 1 calc R . .
C64 C 0.9369(5) 0.0332(5) 0.6975(4) 0.0364(17) Uani 1 1 d . . .
H64A H 0.9982 0.0055 0.7175 0.044 Uiso 1 1 calc R . .
C65 C 0.4899(6) 0.9434(6) 0.6160(4) 0.043(2) Uani 1 1 d . . .
C66 C 1.0825(7) -0.0345(6) 0.8684(5) 0.055(2) Uani 1 1 d . . .
C67 C 1.1909(13) 0.9058(6) 0.5784(5) 0.131(6) Uani 1 1 d D . .
H67A H 1.1432 0.9478 0.5507 0.157 Uiso 1 1 calc R . .
H67B H 1.2620 0.9203 0.5622 0.157 Uiso 1 1 calc R . .
Cl1 Cl 1.1639(3) 0.8104(2) 0.5582(2) 0.1065(11) Uani 1 1 d D . .
Cl2 Cl 1.1804(3) 0.9115(3) 0.6703(2) 0.1356(16) Uani 1 1 d D . .
C68 C 1.5528(11) 0.0566(7) 1.1081(5) 0.053(4) Uiso 0.558(5) 1 d PD A 1
H68A H 1.6264 0.0593 1.0937 0.063 Uiso 0.558(5) 1 calc PR A 1
H68B H 1.5186 0.0186 1.0796 0.063 Uiso 0.558(5) 1 calc PR A 1
Cl3 Cl 1.4980(3) 0.1538(3) 1.0861(2) 0.0631(13) Uani 0.558(5) 1 d PD A 1
Cl4 Cl 1.5454(4) 0.0150(3) 1.1986(2) 0.0720(15) Uani 0.558(5) 1 d PD A 1
C69 C 1.397(3) 0.2638(18) 0.9217(10) 0.045(10) Uiso 0.205(5) 1 d PD B 2
H69A H 1.3519 0.2746 0.9623 0.054 Uiso 0.205(5) 1 calc PR B 2
H69B H 1.4437 0.2164 0.9410 0.054 Uiso 0.205(5) 1 calc PR B 2
Cl5 Cl 1.3215(8) 0.2344(7) 0.8564(7) 0.063(3) Uiso 0.205(5) 1 d PD B 2
Cl6 Cl 1.4683(8) 0.3483(7) 0.8954(6) 0.047(3) Uiso 0.205(5) 1 d PD B 2
O2 O 1.4318(17) 0.2388(13) 0.8877(15) 0.063(3) Uiso 0.242(6) 1 d PD C 3
C73 C 1.490(2) 0.377(2) 0.897(2) 0.053(4) Uiso 0.242(6) 1 d PD C 3
H73A H 1.4642 0.4301 0.9085 0.079 Uiso 0.242(6) 1 calc PR C 3
H73B H 1.5151 0.3854 0.8463 0.079 Uiso 0.242(6) 1 calc PR C 3
H73C H 1.5468 0.3556 0.9298 0.079 Uiso 0.242(6) 1 calc PR C 3
C74 C 1.406(2) 0.3157(14) 0.9049(16) 0.031(7) Uiso 0.242(6) 1 d PD C 3
H74A H 1.3812 0.3078 0.9560 0.037 Uiso 0.242(6) 1 calc PR C 3
H74B H 1.3471 0.3397 0.8734 0.037 Uiso 0.242(6) 1 calc PR C 3
C75 C 1.352(2) 0.1813(15) 0.892(2) 0.051(9) Uiso 0.242(6) 1 d PD C 3
H75A H 1.3010 0.1995 0.8529 0.061 Uiso 0.242(6) 1 calc PR C 3
H75B H 1.3160 0.1785 0.9396 0.061 Uiso 0.242(6) 1 calc PR C 3
C76 C 1.395(3) 0.0968(18) 0.885(2) 0.053(9) Uiso 0.242(6) 1 d PD C 3
H76A H 1.3393 0.0566 0.8891 0.079 Uiso 0.242(6) 1 calc PR C 3
H76B H 1.4455 0.0790 0.9244 0.079 Uiso 0.242(6) 1 calc PR C 3
H76C H 1.4294 0.0996 0.8380 0.079 Uiso 0.242(6) 1 calc PR C 3
O1 O 0.9710(5) 0.4677(4) 1.0180(4) 0.074(3) Uani 0.50 1 d PD . 1
C70 C 0.9710(5) 0.4677(4) 1.0180(4) 0.074(3) Uani 0.50 1 d P . 2
H70A H 0.9529 0.4295 0.9839 0.089 Uiso 0.50 1 calc PR . 2
H70B H 0.9061 0.4905 1.0356 0.089 Uiso 0.50 1 calc PR . 2
C71 C 1.0270(8) 0.4226(6) 1.0781(5) 0.076(3) Uani 1 1 d D . .
H71A H 1.0363 0.4571 1.1167 0.092 Uiso 0.50 1 calc PR . 1
H71B H 1.0956 0.4043 1.0627 0.092 Uiso 0.50 1 calc PR . 1
H71C H 0.9887 0.3729 1.0991 0.114 Uiso 0.50 1 calc PR . 2
H71D H 1.0361 0.4582 1.1152 0.114 Uiso 0.50 1 calc PR . 2
H71E H 1.0947 0.4056 1.0616 0.114 Uiso 0.50 1 calc PR . 2
C72 C 0.9611(14) 0.3496(11) 1.1042(11) 0.077(6) Uani 0.50 1 d PD . 1
H72A H 0.9942 0.3146 1.1462 0.115 Uiso 0.50 1 calc PR . 1
H72B H 0.9524 0.3169 1.0650 0.115 Uiso 0.50 1 calc PR . 1
H72C H 0.8935 0.3694 1.1186 0.115 Uiso 0.50 1 calc PR . 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N17 1.940(6) . ?
Co1 N1 1.947(6) . ?
Co1 N9 1.951(6) . ?
Co1 N25 1.957(6) . ?
Co1 N33 2.112(7) . ?
Co1 Co2 2.3293(12) . ?
Co2 N11 1.923(6) . ?
Co2 N27 1.927(5) . ?
Co2 N3 1.940(6) . ?
Co2 N19 1.942(6) . ?
Co3 N28 2.223(5) . ?
Co3 N13 2.226(6) . ?
Co3 N21 2.235(5) . ?
Co3 N4 2.294(6) . ?
Co3 N12 2.340(6) . ?
Co3 N5 2.352(6) . ?
Co3 N29 2.368(6) . ?
Co3 N20 2.425(6) . ?
Co4 N14 1.918(6) . ?
Co4 N30 1.927(5) . ?
Co4 N22 1.927(5) . ?
Co4 N6 1.928(6) . ?
Co4 Co5 2.3365(13) . ?
Co5 N16 1.950(6) . ?
Co5 N8 1.955(6) . ?
Co5 N24 1.958(6) . ?
Co5 N32 1.965(6) . ?
Co5 N34 2.100(6) . ?
S1 C65 1.659(10) . ?
S2 C66 1.648(10) . ?
N1 C1 1.354(9) . ?
N1 C4 1.367(9) . ?
N2 C3 1.308(9) . ?
N2 C2 1.326(10) . ?
N3 C4 1.352(8) . ?
N3 C5 1.385(9) . ?
N4 C5 1.323(9) . ?
N4 C9 1.357(8) . ?
N5 C12 1.329(9) . ?
N5 C9 1.353(8) . ?
N6 C13 1.362(8) . ?
N6 C12 1.368(9) . ?
N7 C14 1.335(9) . ?
N7 C15 1.346(11) . ?
N8 C13 1.359(9) . ?
N8 C16 1.369(9) . ?
N9 C17 1.358(9) . ?
N9 C20 1.358(9) . ?
N10 C19 1.318(9) . ?
N10 C18 1.336(9) . ?
N11 C20 1.362(9) . ?
N11 C21 1.368(9) . ?
N12 C21 1.347(9) . ?
N12 C25 1.354(9) . ?
N13 C28 1.342(9) . ?
N13 C25 1.345(9) . ?
N14 C29 1.358(9) . ?
N14 C28 1.386(9) . ?
N15 C30 1.315(10) . ?
N15 C31 1.355(10) . ?
N16 C32 1.341(9) . ?
N16 C29 1.365(9) . ?
N17 C33 1.354(9) . ?
N17 C36 1.372(8) . ?
N18 C35 1.301(10) . ?
N18 C34 1.351(10) . ?
N19 C36 1.342(9) . ?
N19 C37 1.382(8) . ?
N20 C37 1.333(9) . ?
N20 C41 1.343(8) . ?
N21 C44 1.330(8) . ?
N21 C41 1.358(9) . ?
N22 C44 1.361(9) . ?
N22 C45 1.376(9) . ?
N23 C46 1.311(10) . ?
N23 C47 1.361(10) . ?
N24 C48 1.348(9) . ?
N24 C45 1.360(9) . ?
N25 C49 1.344(9) . ?
N25 C52 1.361(9) . ?
N26 C51 1.294(9) . ?
N26 C50 1.353(10) . ?
N27 C52 1.359(9) . ?
N27 C53 1.375(8) . ?
N28 C53 1.325(8) . ?
N28 C57 1.344(8) . ?
N29 C60 1.329(9) . ?
N29 C57 1.359(8) . ?
N30 C61 1.352(9) . ?
N30 C60 1.368(8) . ?
N31 C62 1.323(9) . ?
N31 C63 1.363(10) . ?
N32 C64 1.357(9) . ?
N32 C61 1.368(8) . ?
N33 C65 1.090(10) . ?
N34 C66 1.081(10) . ?
C1 C2 1.383(10) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9500 . ?
C3 C4 1.426(10) . ?
C3 H3A 0.9500 . ?
C5 C6 1.418(10) . ?
C6 C7 1.362(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(10) . ?
C8 C10 1.436(10) . ?
C10 C11 1.364(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.439(10) . ?
C11 H11A 0.9500 . ?
C13 C14 1.413(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.361(11) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.358(10) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.415(10) . ?
C19 H19A 0.9500 . ?
C21 C22 1.437(10) . ?
C22 C23 1.353(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.420(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(10) . ?
C24 C26 1.437(10) . ?
C26 C27 1.359(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.425(10) . ?
C27 H27A 0.9500 . ?
C29 C30 1.426(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.363(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.356(11) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.409(10) . ?
C35 H35A 0.9500 . ?
C37 C38 1.432(10) . ?
C38 C39 1.344(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.411(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.409(9) . ?
C40 C42 1.418(10) . ?
C42 C43 1.344(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.437(10) . ?
C43 H43A 0.9500 . ?
C45 C46 1.419(10) . ?
C46 H46A 0.9500 . ?
C47 C48 1.341(11) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.374(11) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C52 1.423(10) . ?
C51 H51A 0.9500 . ?
C53 C54 1.445(9) . ?
C54 C55 1.373(10) . ?
C54 H54A 0.9500 . ?
C55 C56 1.406(9) . ?
C55 H55A 0.9500 . ?
C56 C57 1.397(9) . ?
C56 C58 1.408(10) . ?
C58 C59 1.357(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.449(9) . ?
C59 H59A 0.9500 . ?
C61 C62 1.417(10) . ?
C62 H62A 0.9500 . ?
C63 C64 1.349(10) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C67 Cl1 1.697(8) . ?
C67 Cl2 1.733(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 Cl3 1.706(9) . ?
C68 Cl4 1.710(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 Cl6 1.675(10) . ?
C69 Cl5 1.695(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
O2 C74 1.377(10) . ?
O2 C75 1.403(10) . ?
C73 C74 1.484(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.498(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O1 O1 1.383(9) 2_767 ?
O1 C71 1.422(8) . ?
C71 C72 1.489(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9800 . ?
C71 H71D 0.9800 . ?
C71 H71E 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
N17 Co1 N1 90.7(2) . . ?
N17 Co1 N9 88.7(2) . . ?
N1 Co1 N9 173.0(2) . . ?
N17 Co1 N25 173.7(2) . . ?
N1 Co1 N25 90.1(2) . . ?
N9 Co1 N25 89.7(2) . . ?
N17 Co1 N33 93.6(2) . . ?
N1 Co1 N33 93.3(2) . . ?
N9 Co1 N33 93.7(2) . . ?
N25 Co1 N33 92.6(2) . . ?
N17 Co1 Co2 86.66(16) . . ?
N1 Co1 Co2 86.52(17) . . ?
N9 Co1 Co2 86.49(16) . . ?
N25 Co1 Co2 87.20(16) . . ?
N33 Co1 Co2 179.69(17) . . ?
N11 Co2 N27 89.8(2) . . ?
N11 Co2 N3 176.9(2) . . ?
N27 Co2 N3 89.7(2) . . ?
N11 Co2 N19 89.9(2) . . ?
N27 Co2 N19 176.5(2) . . ?
N3 Co2 N19 90.5(2) . . ?
N11 Co2 Co1 88.31(17) . . ?
N27 Co2 Co1 88.22(16) . . ?
N3 Co2 Co1 88.61(16) . . ?
N19 Co2 Co1 88.25(16) . . ?
N28 Co3 N13 90.6(2) . . ?
N28 Co3 N21 170.0(2) . . ?
N13 Co3 N21 80.8(2) . . ?
N28 Co3 N4 78.9(2) . . ?
N13 Co3 N4 168.69(19) . . ?
N21 Co3 N4 110.1(2) . . ?
N28 Co3 N12 79.20(19) . . ?
N13 Co3 N12 58.24(19) . . ?
N21 Co3 N12 91.78(19) . . ?
N4 Co3 N12 122.58(19) . . ?
N28 Co3 N5 114.04(19) . . ?
N13 Co3 N5 124.8(2) . . ?
N21 Co3 N5 75.4(2) . . ?
N4 Co3 N5 57.75(19) . . ?
N12 Co3 N5 165.38(19) . . ?
N28 Co3 N29 58.31(19) . . ?
N13 Co3 N29 78.74(19) . . ?
N21 Co3 N29 124.16(19) . . ?
N4 Co3 N29 92.13(19) . . ?
N12 Co3 N29 118.71(19) . . ?
N5 Co3 N29 75.10(19) . . ?
N28 Co3 N20 123.22(19) . . ?
N13 Co3 N20 115.50(19) . . ?
N21 Co3 N20 57.43(19) . . ?
N4 Co3 N20 74.26(19) . . ?
N12 Co3 N20 75.04(19) . . ?
N5 Co3 N20 91.85(19) . . ?
N29 Co3 N20 164.9(2) . . ?
N14 Co4 N30 90.4(2) . . ?
N14 Co4 N22 90.5(2) . . ?
N30 Co4 N22 177.1(2) . . ?
N14 Co4 N6 177.3(2) . . ?
N30 Co4 N6 90.3(2) . . ?
N22 Co4 N6 88.7(2) . . ?
N14 Co4 Co5 88.40(17) . . ?
N30 Co4 Co5 87.68(16) . . ?
N22 Co4 Co5 89.55(17) . . ?
N6 Co4 Co5 88.97(17) . . ?
N16 Co5 N8 173.6(2) . . ?
N16 Co5 N24 90.2(2) . . ?
N8 Co5 N24 90.9(2) . . ?
N16 Co5 N32 90.5(2) . . ?
N8 Co5 N32 87.7(2) . . ?
N24 Co5 N32 173.3(2) . . ?
N16 Co5 N34 91.8(2) . . ?
N8 Co5 N34 94.4(2) . . ?
N24 Co5 N34 92.9(2) . . ?
N32 Co5 N34 93.7(2) . . ?
N16 Co5 Co4 86.88(16) . . ?
N8 Co5 Co4 86.90(16) . . ?
N24 Co5 Co4 86.27(16) . . ?
N32 Co5 Co4 87.16(16) . . ?
N34 Co5 Co4 178.46(18) . . ?
C1 N1 C4 117.1(6) . . ?
C1 N1 Co1 122.1(5) . . ?
C4 N1 Co1 120.8(4) . . ?
C3 N2 C2 117.0(6) . . ?
C4 N3 C5 122.2(6) . . ?
C4 N3 Co2 117.5(5) . . ?
C5 N3 Co2 119.8(4) . . ?
C5 N4 C9 118.3(6) . . ?
C5 N4 Co3 145.3(5) . . ?
C9 N4 Co3 96.5(4) . . ?
C12 N5 C9 119.5(6) . . ?
C12 N5 Co3 146.5(5) . . ?
C9 N5 Co3 94.0(4) . . ?
C13 N6 C12 123.7(6) . . ?
C13 N6 Co4 118.4(5) . . ?
C12 N6 Co4 117.5(4) . . ?
C14 N7 C15 115.5(7) . . ?
C13 N8 C16 116.4(6) . . ?
C13 N8 Co5 121.2(4) . . ?
C16 N8 Co5 122.4(5) . . ?
C17 N9 C20 116.9(6) . . ?
C17 N9 Co1 122.5(5) . . ?
C20 N9 Co1 120.5(5) . . ?
C19 N10 C18 116.7(6) . . ?
C20 N11 C21 123.6(6) . . ?
C20 N11 Co2 117.8(5) . . ?
C21 N11 Co2 118.5(4) . . ?
C21 N12 C25 118.8(6) . . ?
C21 N12 Co3 148.5(5) . . ?
C25 N12 Co3 92.7(4) . . ?
C28 N13 C25 118.3(6) . . ?
C28 N13 Co3 143.6(5) . . ?
C25 N13 Co3 98.0(4) . . ?
C29 N14 C28 121.3(6) . . ?
C29 N14 Co4 117.7(5) . . ?
C28 N14 Co4 120.9(5) . . ?
C30 N15 C31 115.7(7) . . ?
C32 N16 C29 116.9(6) . . ?
C32 N16 Co5 122.9(5) . . ?
C29 N16 Co5 120.1(5) . . ?
C33 N17 C36 117.1(6) . . ?
C33 N17 Co1 122.1(5) . . ?
C36 N17 Co1 120.8(5) . . ?
C35 N18 C34 115.8(7) . . ?
C36 N19 C37 125.0(6) . . ?
C36 N19 Co2 119.0(4) . . ?
C37 N19 Co2 115.6(5) . . ?
C37 N20 C41 119.6(6) . . ?
C37 N20 Co3 149.5(4) . . ?
C41 N20 Co3 90.9(4) . . ?
C44 N21 C41 119.9(6) . . ?
C44 N21 Co3 141.1(5) . . ?
C41 N21 Co3 99.0(4) . . ?
C44 N22 C45 121.8(6) . . ?
C44 N22 Co4 121.3(4) . . ?
C45 N22 Co4 116.9(5) . . ?
C46 N23 C47 116.7(7) . . ?
C48 N24 C45 116.9(6) . . ?
C48 N24 Co5 122.4(5) . . ?
C45 N24 Co5 120.7(5) . . ?
C49 N25 C52 117.8(6) . . ?
C49 N25 Co1 123.2(5) . . ?
C52 N25 Co1 119.0(5) . . ?
C51 N26 C50 115.6(7) . . ?
C52 N27 C53 121.4(6) . . ?
C52 N27 Co2 117.2(4) . . ?
C53 N27 Co2 121.4(4) . . ?
C53 N28 C57 119.2(5) . . ?
C53 N28 Co3 142.4(5) . . ?
C57 N28 Co3 98.3(4) . . ?
C60 N29 C57 119.6(6) . . ?
C60 N29 Co3 148.9(4) . . ?
C57 N29 Co3 91.4(4) . . ?
C61 N30 C60 124.2(6) . . ?
C61 N30 Co4 119.4(4) . . ?
C60 N30 Co4 116.1(5) . . ?
C62 N31 C63 116.0(7) . . ?
C64 N32 C61 118.1(6) . . ?
C64 N32 Co5 122.1(5) . . ?
C61 N32 Co5 119.7(5) . . ?
C65 N33 Co1 153.6(6) . . ?
C66 N34 Co5 170.1(7) . . ?
N1 C1 C2 121.4(7) . . ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
N2 C2 C1 122.5(7) . . ?
N2 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
N2 C3 C4 123.5(7) . . ?
N2 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
N3 C4 N1 116.0(6) . . ?
N3 C4 C3 125.3(6) . . ?
N1 C4 C3 118.4(6) . . ?
N4 C5 N3 114.8(6) . . ?
N4 C5 C6 121.5(6) . . ?
N3 C5 C6 123.5(6) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.2 . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 116.2(6) . . ?
C7 C8 C10 128.3(7) . . ?
C9 C8 C10 115.4(6) . . ?
N5 C9 N4 111.8(6) . . ?
N5 C9 C8 124.4(6) . . ?
N4 C9 C8 123.8(6) . . ?
C11 C10 C8 120.2(7) . . ?
C11 C10 H10A 119.9 . . ?
C8 C10 H10A 119.9 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
N5 C12 N6 115.2(6) . . ?
N5 C12 C11 120.7(6) . . ?
N6 C12 C11 124.0(6) . . ?
N8 C13 N6 116.0(6) . . ?
N8 C13 C14 119.2(6) . . ?
N6 C13 C14 124.5(7) . . ?
N7 C14 C13 123.6(7) . . ?
N7 C14 H14A 118.2 . . ?
C13 C14 H14A 118.2 . . ?
N7 C15 C16 122.7(7) . . ?
N7 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C15 C16 N8 122.1(8) . . ?
C15 C16 H16A 118.9 . . ?
N8 C16 H16A 118.9 . . ?
N9 C17 C18 122.1(7) . . ?
N9 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
N10 C18 C17 122.2(7) . . ?
N10 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
N10 C19 C20 123.3(7) . . ?
N10 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
N9 C20 N11 115.7(6) . . ?
N9 C20 C19 118.7(6) . . ?
N11 C20 C19 125.3(6) . . ?
N12 C21 N11 114.0(6) . . ?
N12 C21 C22 120.2(6) . . ?
N11 C21 C22 125.6(6) . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.4(8) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 C26 115.8(7) . . ?
C23 C24 C26 126.9(7) . . ?
N13 C25 N12 111.0(6) . . ?
N13 C25 C24 125.1(6) . . ?
N12 C25 C24 123.8(6) . . ?
C27 C26 C24 119.7(7) . . ?
C27 C26 H26A 120.1 . . ?
C24 C26 H26A 120.1 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N13 C28 N14 115.3(6) . . ?
N13 C28 C27 121.1(6) . . ?
N14 C28 C27 123.4(6) . . ?
N14 C29 N16 116.2(6) . . ?
N14 C29 C30 124.6(7) . . ?
N16 C29 C30 118.8(7) . . ?
N15 C30 C29 123.6(7) . . ?
N15 C30 H30A 118.2 . . ?
C29 C30 H30A 118.2 . . ?
N15 C31 C32 122.6(8) . . ?
N15 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
N16 C32 C31 122.5(7) . . ?
N16 C32 H32A 118.8 . . ?
C31 C32 H32A 118.8 . . ?
N17 C33 C34 122.2(7) . . ?
N17 C33 H33A 118.9 . . ?
C34 C33 H33A 118.9 . . ?
N18 C34 C33 122.1(7) . . ?
N18 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
N18 C35 C36 125.3(7) . . ?
N18 C35 H35A 117.4 . . ?
C36 C35 H35A 117.4 . . ?
N19 C36 N17 115.5(6) . . ?
N19 C36 C35 127.0(6) . . ?
N17 C36 C35 117.3(6) . . ?
N20 C37 N19 114.6(6) . . ?
N20 C37 C38 119.8(6) . . ?
N19 C37 C38 125.4(6) . . ?
C39 C38 C37 120.2(7) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C38 C39 C40 120.7(7) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C41 C40 C39 115.7(6) . . ?
C41 C40 C42 115.8(7) . . ?
C39 C40 C42 128.4(7) . . ?
N20 C41 N21 112.5(6) . . ?
N20 C41 C40 123.8(7) . . ?
N21 C41 C40 123.7(6) . . ?
C43 C42 C40 120.0(7) . . ?
C43 C42 H42A 120.0 . . ?
C40 C42 H42A 120.0 . . ?
C42 C43 C44 121.5(6) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
N21 C44 N22 116.4(6) . . ?
N21 C44 C43 119.0(6) . . ?
N22 C44 C43 124.5(6) . . ?
N24 C45 N22 116.8(6) . . ?
N24 C45 C46 119.2(6) . . ?
N22 C45 C46 123.9(6) . . ?
N23 C46 C45 122.5(7) . . ?
N23 C46 H46A 118.8 . . ?
C45 C46 H46A 118.8 . . ?
C48 C47 N23 122.3(8) . . ?
C48 C47 H47A 118.9 . . ?
N23 C47 H47A 118.9 . . ?
C47 C48 N24 122.3(7) . . ?
C47 C48 H48A 118.9 . . ?
N24 C48 H48A 118.9 . . ?
N25 C49 C50 121.5(8) . . ?
N25 C49 H49A 119.3 . . ?
C50 C49 H49A 119.3 . . ?
N26 C50 C49 122.4(7) . . ?
N26 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
N26 C51 C52 125.2(7) . . ?
N26 C51 H51A 117.4 . . ?
C52 C51 H51A 117.4 . . ?
N27 C52 N25 117.2(6) . . ?
N27 C52 C51 124.9(7) . . ?
N25 C52 C51 117.5(6) . . ?
N28 C53 N27 116.6(6) . . ?
N28 C53 C54 120.1(6) . . ?
N27 C53 C54 123.1(6) . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 119.8(6) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C57 C56 C55 116.4(6) . . ?
C57 C56 C58 116.4(6) . . ?
C55 C56 C58 127.2(6) . . ?
N28 C57 N29 111.9(5) . . ?
N28 C57 C56 124.8(6) . . ?
N29 C57 C56 123.4(6) . . ?
C59 C58 C56 121.5(6) . . ?
C59 C58 H58A 119.2 . . ?
C56 C58 H58A 119.2 . . ?
C58 C59 C60 118.4(7) . . ?
C58 C59 H59A 120.8 . . ?
C60 C59 H59A 120.8 . . ?
N29 C60 N30 114.8(6) . . ?
N29 C60 C59 120.7(6) . . ?
N30 C60 C59 124.3(6) . . ?
N30 C61 N32 115.6(6) . . ?
N30 C61 C62 127.0(6) . . ?
N32 C61 C62 117.1(6) . . ?
N31 C62 C61 124.6(7) . . ?
N31 C62 H62A 117.7 . . ?
C61 C62 H62A 117.7 . . ?
C64 C63 N31 121.8(7) . . ?
C64 C63 H63A 119.1 . . ?
N31 C63 H63A 119.1 . . ?
C63 C64 N32 122.4(7) . . ?
C63 C64 H64A 118.8 . . ?
N32 C64 H64A 118.8 . . ?
N33 C65 S1 178.7(7) . . ?
N34 C66 S2 178.9(10) . . ?
Cl1 C67 Cl2 113.8(6) . . ?
Cl1 C67 H67A 108.8 . . ?
Cl2 C67 H67A 108.8 . . ?
Cl1 C67 H67B 108.8 . . ?
Cl2 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
Cl3 C68 Cl4 114.2(6) . . ?
Cl3 C68 H68A 108.7 . . ?
Cl4 C68 H68A 108.7 . . ?
Cl3 C68 H68B 108.7 . . ?
Cl4 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
Cl6 C69 Cl5 115.8(9) . . ?
Cl6 C69 H69A 108.3 . . ?
Cl5 C69 H69A 108.3 . . ?
Cl6 C69 H69B 108.3 . . ?
Cl5 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
C74 O2 C75 116(2) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C74 C73 115(3) . . ?
O2 C74 H74A 108.5 . . ?
C73 C74 H74A 108.6 . . ?
O2 C74 H74B 108.5 . . ?
C73 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
O2 C75 C76 110(2) . . ?
O2 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O2 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O1 O1 C71 110.6(9) 2_767 . ?
O1 C71 C72 103.8(10) . . ?
O1 C71 H71A 111.0 . . ?
C72 C71 H71A 111.0 . . ?
O1 C71 H71B 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
O1 C71 H71C 109.5 . . ?
C72 C71 H71C 5.6 . . ?
H71A C71 H71C 108.1 . . ?
H71B C71 H71C 108.2 . . ?
O1 C71 H71D 109.5 . . ?
C72 C71 H71D 112.3 . . ?
H71A C71 H71D 1.7 . . ?
H71B C71 H71D 109.2 . . ?
H71C C71 H71D 109.5 . . ?
O1 C71 H71E 109.5 . . ?
C72 C71 H71E 112.1 . . ?
H71A C71 H71E 109.3 . . ?
H71B C71 H71E 1.6 . . ?
H71C C71 H71E 109.5 . . ?
H71D C71 H71E 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.119

_database_code_depnum_ccdc_archive 'CCDC 947344'
