# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 970286'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C150 H116 Co3 N28 O4 W2'
_chemical_formula_weight         2919.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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                   15.730(8)
_cell_length_b                   29.011(14)
_cell_length_c                   15.857(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.416(7)
_cell_angle_gamma                90.00
_cell_volume                     6782(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5258
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.77

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2946
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_T_max  0.8325
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36528
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11943
_reflns_number_gt                8373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0474P)²+0.0000P] 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         11943
_refine_ls_number_parameters     918
_refine_ls_number_restraints     1998
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.098
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.261121(14) 0.623289(6) 0.288281(12) 0.02956(7) Uani 1 1 d . . .
Co1 Co 0.24128(5) 0.74997(2) 0.03176(4) 0.03825(18) Uani 1 1 d . . .
Co2 Co 0.5000 0.5000 0.5000 0.0372(2) Uani 1 2 d S . .
C1 C 0.2425(3) 0.67512(18) 0.1849(3) 0.0376(12) Uani 1 1 d U . .
C2 C 0.1195(4) 0.6421(2) 0.2325(4) 0.0521(15) Uani 1 1 d U . .
C3 C 0.1982(4) 0.59352(18) 0.3767(3) 0.0420(13) Uani 1 1 d U . .
C4 C 0.3579(4) 0.57705(17) 0.3797(3) 0.0381(12) Uani 1 1 d U . .
C5 C 0.3875(4) 0.66088(18) 0.3312(3) 0.0426(13) Uani 1 1 d U . .
C6 C 0.3410(4) 0.59780(18) 0.2112(3) 0.0449(13) Uani 1 1 d U . .
C7 C 0.1959(4) 0.5615(2) 0.2196(4) 0.0523(15) Uani 1 1 d U . .
C8 C 0.2520(4) 0.67752(17) 0.3777(3) 0.0347(12) Uani 1 1 d U . .
C9 C 0.3546(4) 0.78788(19) 0.2183(3) 0.0508(14) Uani 1 1 d U . .
H9A H 0.3608 0.7565 0.2313 0.061 Uiso 1 1 calc R . .
C10 C 0.4000(4) 0.8187(2) 0.2853(4) 0.0561(15) Uani 1 1 d U . .
H10A H 0.4348 0.8079 0.3421 0.067 Uiso 1 1 calc R . .
C11 C 0.3939(4) 0.8658(2) 0.2679(4) 0.0532(14) Uani 1 1 d U A .
C12 C 0.3381(4) 0.8793(2) 0.1831(4) 0.0566(15) Uani 1 1 d U . .
H12A H 0.3304 0.9104 0.1687 0.068 Uiso 1 1 calc R . .
C13 C 0.2937(4) 0.84640(19) 0.1195(4) 0.0501(14) Uani 1 1 d U . .
H13A H 0.2564 0.8564 0.0630 0.060 Uiso 1 1 calc R . .
C14 C 0.4456(5) 0.8989(2) 0.3372(4) 0.0632(16) Uani 1 1 d DU . .
C15 C 0.4871(15) 0.8862(6) 0.4269(10) 0.072(3) Uani 0.403(14) 1 d PDU A 1
H15A H 0.4745 0.8577 0.4467 0.087 Uiso 0.403(14) 1 calc PR A 1
C16 C 0.5475(16) 0.9162(6) 0.4867(11) 0.084(4) Uani 0.403(14) 1 d PDU A 1
H16A H 0.5694 0.9097 0.5480 0.100 Uiso 0.403(14) 1 calc PR A 1
C17 C 0.5750(14) 0.9558(7) 0.4549(12) 0.082(4) Uani 0.403(14) 1 d PDU A 1
H17B H 0.6246 0.9724 0.4917 0.099 Uiso 0.403(14) 1 calc PR A 1
C18 C 0.5276(19) 0.9709(8) 0.3665(14) 0.077(4) Uani 0.403(14) 1 d PDU A 1
H18B H 0.5332 1.0010 0.3492 0.093 Uiso 0.403(14) 1 calc PR A 1
C19 C 0.472(2) 0.9393(8) 0.3057(14) 0.069(3) Uani 0.403(14) 1 d PDU A 1
H19A H 0.4525 0.9453 0.2442 0.083 Uiso 0.403(14) 1 calc PR A 1
C15' C 0.4456(11) 0.8937(5) 0.4260(8) 0.076(3) Uani 0.597(14) 1 d PU A 2
H15B H 0.4122 0.8703 0.4398 0.091 Uiso 0.597(14) 1 calc PR A 2
C16' C 0.4959(12) 0.9240(5) 0.4919(8) 0.079(3) Uani 0.597(14) 1 d PU A 2
H16B H 0.4993 0.9191 0.5509 0.095 Uiso 0.597(14) 1 calc PR A 2
C17' C 0.5410(11) 0.9609(5) 0.4736(9) 0.083(3) Uani 0.597(14) 1 d PU A 2
H17A H 0.5683 0.9828 0.5176 0.100 Uiso 0.597(14) 1 calc PR A 2
C18' C 0.5452(14) 0.9650(6) 0.3874(11) 0.079(3) Uani 0.597(14) 1 d PU A 2
H18A H 0.5837 0.9861 0.3751 0.095 Uiso 0.597(14) 1 calc PR A 2
C19' C 0.4889(14) 0.9358(6) 0.3200(11) 0.068(3) Uani 0.597(14) 1 d PU A 2
H19B H 0.4811 0.9425 0.2604 0.081 Uiso 0.597(14) 1 calc PR A 2
C20 C 0.4231(4) 0.6929(2) 0.0996(4) 0.0563(15) Uani 1 1 d U . .
H20A H 0.3871 0.6707 0.1128 0.068 Uiso 1 1 calc R . .
C21 C 0.5148(5) 0.6861(2) 0.1296(4) 0.0632(16) Uani 1 1 d U . .
H21A H 0.5392 0.6597 0.1625 0.076 Uiso 1 1 calc R . .
C22 C 0.5715(4) 0.7178(2) 0.1116(4) 0.0591(16) Uani 1 1 d U . .
C23 C 0.5289(4) 0.7550(2) 0.0581(4) 0.0628(16) Uani 1 1 d U . .
H23A H 0.5628 0.7765 0.0401 0.075 Uiso 1 1 calc R . .
C24 C 0.4366(4) 0.7595(2) 0.0323(4) 0.0585(16) Uani 1 1 d U . .
H24A H 0.4100 0.7852 -0.0019 0.070 Uiso 1 1 calc R . .
C25 C 0.6731(5) 0.7145(3) 0.1448(4) 0.0699(17) Uani 1 1 d U . .
C26 C 0.7155(6) 0.6733(3) 0.1451(5) 0.095(2) Uani 1 1 d U . .
H26A H 0.6815 0.6465 0.1272 0.114 Uiso 1 1 calc R . .
C27 C 0.8117(6) 0.6715(3) 0.1727(6) 0.099(2) Uani 1 1 d U . .
H27A H 0.8414 0.6441 0.1703 0.118 Uiso 1 1 calc R . .
C28 C 0.8584(6) 0.7106(4) 0.2022(6) 0.108(3) Uani 1 1 d U . .
H28A H 0.9214 0.7094 0.2221 0.129 Uiso 1 1 calc R . .
C29 C 0.8184(6) 0.7518(3) 0.2045(5) 0.105(2) Uani 1 1 d U . .
H29A H 0.8527 0.7781 0.2263 0.125 Uiso 1 1 calc R . .
C30 C 0.7247(5) 0.7529(3) 0.1733(5) 0.088(2) Uani 1 1 d U . .
H30A H 0.6958 0.7810 0.1717 0.106 Uiso 1 1 calc R . .
C31 C 0.1089(5) 0.6745(2) -0.0688(4) 0.0763(19) Uani 1 1 d U . .
H31A H 0.0875 0.6783 -0.0215 0.092 Uiso 1 1 calc R . .
C32 C 0.0652(5) 0.6428(2) -0.1362(4) 0.0773(19) Uani 1 1 d U . .
H32A H 0.0140 0.6273 -0.1346 0.093 Uiso 1 1 calc R . .
C33 C 0.0972(4) 0.6346(2) -0.2043(4) 0.0540(15) Uani 1 1 d U . .
C34 C 0.1695(5) 0.6610(2) -0.2032(4) 0.0690(17) Uani 1 1 d U . .
H34A H 0.1930 0.6576 -0.2491 0.083 Uiso 1 1 calc R . .
C35 C 0.2079(5) 0.6921(2) -0.1363(4) 0.0640(17) Uani 1 1 d U . .
H35A H 0.2570 0.7092 -0.1388 0.077 Uiso 1 1 calc R . .
C36 C 0.0547(4) 0.5996(2) -0.2755(4) 0.0543(15) Uani 1 1 d U . .
C37 C -0.0074(5) 0.5687(2) -0.2667(4) 0.0706(18) Uani 1 1 d U . .
H37A H -0.0241 0.5695 -0.2160 0.085 Uiso 1 1 calc R . .
C38 C -0.0456(5) 0.5360(2) -0.3336(5) 0.0750(19) Uani 1 1 d U . .
H38A H -0.0878 0.5150 -0.3273 0.090 Uiso 1 1 calc R . .
C39 C -0.0216(5) 0.5345(3) -0.4075(5) 0.078(2) Uani 1 1 d U . .
H39A H -0.0463 0.5121 -0.4512 0.094 Uiso 1 1 calc R . .
C40 C 0.0375(5) 0.5651(2) -0.4181(4) 0.0726(19) Uani 1 1 d U . .
H40A H 0.0522 0.5646 -0.4700 0.087 Uiso 1 1 calc R . .
C41 C 0.0768(5) 0.5975(2) -0.3522(4) 0.0656(17) Uani 1 1 d U . .
H41A H 0.1188 0.6182 -0.3597 0.079 Uiso 1 1 calc R . .
C42 C 0.0704(4) 0.7719(2) 0.0806(4) 0.0574(16) Uani 1 1 d U . .
H42A H 0.1026 0.7555 0.1323 0.069 Uiso 1 1 calc R . .
C43 C -0.0113(4) 0.7891(2) 0.0742(4) 0.0569(15) Uani 1 1 d U . .
H43A H -0.0327 0.7846 0.1213 0.068 Uiso 1 1 calc R . .
C44 C -0.0638(4) 0.81333(19) -0.0014(4) 0.0502(14) Uani 1 1 d U . .
C45 C -0.0257(4) 0.8179(2) -0.0659(4) 0.0582(15) Uani 1 1 d U . .
H45A H -0.0573 0.8336 -0.1187 0.070 Uiso 1 1 calc R . .
C46 C 0.0573(4) 0.8001(2) -0.0549(4) 0.0571(15) Uani 1 1 d U . .
H46A H 0.0801 0.8043 -0.1011 0.068 Uiso 1 1 calc R . .
C47 C -0.1531(4) 0.8318(2) -0.0107(4) 0.0561(15) Uani 1 1 d U . .
C48 C -0.1699(5) 0.8509(2) 0.0611(5) 0.0727(18) Uani 1 1 d U . .
H48A H -0.1237 0.8528 0.1168 0.087 Uiso 1 1 calc R . .
C49 C -0.2558(6) 0.8675(3) 0.0508(6) 0.086(2) Uani 1 1 d U . .
H49A H -0.2657 0.8815 0.0994 0.103 Uiso 1 1 calc R . .
C50 C -0.3258(5) 0.8637(2) -0.0288(6) 0.080(2) Uani 1 1 d U . .
H50A H -0.3837 0.8736 -0.0340 0.096 Uiso 1 1 calc R . .
C51 C -0.3103(5) 0.8454(3) -0.0993(6) 0.085(2) Uani 1 1 d U . .
H51A H -0.3576 0.8435 -0.1544 0.102 Uiso 1 1 calc R . .
C52 C -0.2247(5) 0.8293(2) -0.0921(5) 0.0730(18) Uani 1 1 d U . .
H52A H -0.2155 0.8167 -0.1422 0.088 Uiso 1 1 calc R . .
C53 C 0.4639(4) 0.4070(2) 0.3963(4) 0.0565(16) Uani 1 1 d U . .
H53A H 0.5150 0.3991 0.4452 0.068 Uiso 1 1 calc R . .
C54 C 0.4283(5) 0.3743(2) 0.3318(4) 0.0612(16) Uani 1 1 d U . .
H54A H 0.4551 0.3453 0.3377 0.073 Uiso 1 1 calc R . .
C55 C 0.3521(5) 0.3842(2) 0.2575(4) 0.0598(16) Uani 1 1 d U . .
C56 C 0.3160(5) 0.4278(2) 0.2551(4) 0.0711(18) Uani 1 1 d U . .
H56A H 0.2640 0.4362 0.2076 0.085 Uiso 1 1 calc R . .
C57 C 0.3568(5) 0.4589(2) 0.3226(4) 0.0632(17) Uani 1 1 d U . .
H57A H 0.3314 0.4881 0.3183 0.076 Uiso 1 1 calc R . .
C58 C 0.3109(6) 0.3497(2) 0.1839(5) 0.0735(18) Uani 1 1 d U . .
C59 C 0.3621(6) 0.3134(3) 0.1731(5) 0.092(2) Uani 1 1 d U . .
H59A H 0.4218 0.3102 0.2117 0.111 Uiso 1 1 calc R . .
C60 C 0.3250(7) 0.2809(3) 0.1038(6) 0.105(2) Uani 1 1 d U . .
H60A H 0.3589 0.2562 0.0955 0.126 Uiso 1 1 calc R . .
C61 C 0.2384(8) 0.2872(3) 0.0503(6) 0.117(3) Uani 1 1 d U . .
H61A H 0.2147 0.2668 0.0027 0.140 Uiso 1 1 calc R . .
C62 C 0.1834(8) 0.3204(3) 0.0597(6) 0.129(3) Uani 1 1 d U . .
H62A H 0.1231 0.3222 0.0221 0.154 Uiso 1 1 calc R . .
C63 C 0.2217(7) 0.3526(3) 0.1299(5) 0.108(3) Uani 1 1 d U . .
H63A H 0.1857 0.3761 0.1394 0.130 Uiso 1 1 calc R . .
C64 C 0.6798(4) 0.5068(2) 0.4650(4) 0.0639(17) Uani 1 1 d U . .
H64A H 0.7022 0.4950 0.5231 0.077 Uiso 1 1 calc R . .
C65 C 0.7380(5) 0.5141(2) 0.4217(4) 0.0718(18) Uani 1 1 d U . .
H65A H 0.7989 0.5068 0.4502 0.086 Uiso 1 1 calc R . .
C66 C 0.7097(4) 0.5322(2) 0.3356(4) 0.0617(15) Uani 1 1 d U A .
C67 C 0.6172(4) 0.5408(2) 0.2980(4) 0.0640(16) Uani 1 1 d U . .
H67A H 0.5929 0.5523 0.2398 0.077 Uiso 1 1 calc R . .
C68 C 0.5620(4) 0.5325(2) 0.3464(4) 0.0539(15) Uani 1 1 d U . .
H68A H 0.5005 0.5390 0.3195 0.065 Uiso 1 1 calc R . .
C69 C 0.7751(5) 0.5405(2) 0.2896(5) 0.0692(17) Uani 1 1 d DU . .
C70 C 0.8586(5) 0.5602(2) 0.3347(5) 0.0764(18) Uani 1 1 d DU A .
H70A H 0.8724 0.5697 0.3941 0.092 Uiso 1 1 calc R . .
C71 C 0.9218(5) 0.5662(3) 0.2935(5) 0.089(2) Uani 1 1 d DU . .
H71A H 0.9715 0.5855 0.3178 0.106 Uiso 1 1 calc R A 1
C72 C 0.9083(13) 0.5419(8) 0.2134(12) 0.089(4) Uani 0.403(14) 1 d PDU A 1
H72A H 0.9551 0.5410 0.1903 0.107 Uiso 0.403(14) 1 calc PR A 1
C73 C 0.8285(13) 0.5190(8) 0.1675(11) 0.090(4) Uani 0.403(14) 1 d PDU A 1
H73A H 0.8180 0.5064 0.1109 0.107 Uiso 0.403(14) 1 calc PR A 1
C74 C 0.7631(12) 0.5158(7) 0.2103(12) 0.083(4) Uani 0.403(14) 1 d PDU A 1
H74A H 0.7122 0.4972 0.1857 0.100 Uiso 0.403(14) 1 calc PR A 1
C72' C 0.8961(11) 0.5588(5) 0.2036(10) 0.081(3) Uani 0.597(14) 1 d PU A 2
H72B H 0.9365 0.5648 0.1738 0.098 Uiso 0.597(14) 1 calc PR A 2
C73' C 0.8127(11) 0.5428(6) 0.1573(10) 0.086(3) Uani 0.597(14) 1 d PU A 2
H73B H 0.7977 0.5363 0.0963 0.103 Uiso 0.597(14) 1 calc PR A 2
C74' C 0.7471(10) 0.5354(6) 0.1980(9) 0.079(3) Uani 0.597(14) 1 d PU A 2
H74C H 0.6876 0.5274 0.1643 0.095 Uiso 0.597(14) 1 calc PR A 2
C1M C 0.0582(10) 0.4417(4) 0.0054(6) 0.212(7) Uani 1 1 d U . .
H1M1 H 0.0642 0.4716 -0.0179 0.318 Uiso 1 1 calc R . .
H1M2 H -0.0033 0.4313 -0.0215 0.318 Uiso 1 1 calc R . .
H1M3 H 0.0981 0.4204 -0.0086 0.318 Uiso 1 1 calc R . .
N1 N 0.2368(3) 0.70218(14) 0.1317(3) 0.0431(11) Uani 1 1 d . . .
N2 N 0.0458(4) 0.6532(2) 0.2020(5) 0.097(2) Uani 1 1 d . . .
N3 N 0.1679(4) 0.57859(17) 0.4259(3) 0.0622(14) Uani 1 1 d . . .
N4 N 0.4092(3) 0.55159(14) 0.4253(3) 0.0423(11) Uani 1 1 d . . .
N5 N 0.4530(4) 0.68255(19) 0.3545(4) 0.0689(15) Uani 1 1 d . . .
N6 N 0.3853(4) 0.58474(17) 0.1727(3) 0.0669(16) Uani 1 1 d . . .
N7 N 0.1640(4) 0.5279(2) 0.1867(4) 0.0865(19) Uani 1 1 d . . .
N9 N 0.1084(3) 0.77678(15) 0.0177(3) 0.0446(11) Uani 1 1 d . . .
N10 N 0.1800(3) 0.69948(15) -0.0687(3) 0.0486(12) Uani 1 1 d . . .
N11 N 0.3018(3) 0.80113(14) 0.1354(3) 0.0434(11) Uani 1 1 d . . .
N12 N 0.3825(3) 0.72972(14) 0.0527(3) 0.0423(11) Uani 1 1 d . . .
N13 N 0.4307(3) 0.44964(15) 0.3942(3) 0.0457(11) Uani 1 1 d . . .
N14 N 0.5908(3) 0.51582(14) 0.4288(3) 0.0429(11) Uani 1 1 d . . .
O1M O 0.0802(6) 0.4443(2) 0.0957(4) 0.130(2) Uani 1 1 d . . .
H1M H 0.0975 0.4704 0.1127 0.195 Uiso 1 1 calc R . .
N8 N 0.2480(3) 0.70401(15) 0.4288(3) 0.0437(11) Uani 1 1 d . . .
O1W O 0.753(3) 0.4693(14) -0.007(3) 0.316(19) Uiso 0.403(14) 1 d P A 1
O2W' O 0.7493(19) 0.4331(11) 0.0334(18) 0.350(15) Uiso 0.597(14) 1 d P A 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
W1 C8 2.156(5) . ?
W1 C3 2.158(6) . ?
W1 C5 2.159(6) . ?
W1 C2 2.160(6) . ?
W1 C7 2.162(6) . ?
W1 C4 2.163(5) . ?
W1 C6 2.166(6) . ?
W1 C1 2.168(5) . ?
Co1 N1 2.125(4) . ?
Co1 N10 2.131(4) . ?
Co1 N8 2.140(4) 4_575 ?
Co1 N9 2.168(5) . ?
Co1 N11 2.172(4) . ?
Co1 N12 2.207(5) . ?
Co2 N4 2.122(4) . ?
Co2 N4 2.122(4) 3_666 ?
Co2 N14 2.156(5) . ?
Co2 N14 2.156(5) 3_666 ?
Co2 N13 2.205(4) 3_666 ?
Co2 N13 2.205(4) . ?
C1 N1 1.132(6) . ?
C2 N2 1.136(7) . ?
C3 N3 1.133(6) . ?
C4 N4 1.146(6) . ?
C5 N5 1.153(7) . ?
C6 N6 1.140(7) . ?
C7 N7 1.136(7) . ?
C8 N8 1.134(6) . ?
C9 N11 1.343(6) . ?
C9 C10 1.382(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.391(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(8) . ?
C11 C14 1.471(8) . ?
C12 C13 1.387(7) . ?
C12 H12A 0.9300 . ?
C13 N11 1.335(6) . ?
C13 H13A 0.9300 . ?
C14 C19' 1.348(17) . ?
C14 C15 1.392(14) . ?
C14 C19 1.394(17) . ?
C14 C15' 1.416(15) . ?
C15 C16 1.390(15) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.408(16) . ?
C17 H17B 0.9300 . ?
C18 C19 1.394(17) . ?
C18 H18B 0.9300 . ?
C19 H19A 0.9300 . ?
C15' C16' 1.383(16) . ?
C15' H15B 0.9300 . ?
C16' C17' 1.370(18) . ?
C16' H16B 0.9300 . ?
C17' C18' 1.39(2) . ?
C17' H17A 0.9300 . ?
C18' C19' 1.407(18) . ?
C18' H18A 0.9300 . ?
C19' H19B 0.9300 . ?
C20 N12 1.330(6) . ?
C20 C21 1.367(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.392(8) . ?
C22 C25 1.502(9) . ?
C23 C24 1.370(8) . ?
C23 H23A 0.9300 . ?
C24 N12 1.331(7) . ?
C24 H24A 0.9300 . ?
C25 C30 1.359(10) . ?
C25 C26 1.369(9) . ?
C26 C27 1.422(11) . ?
C26 H26A 0.9300 . ?
C27 C28 1.345(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.356(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.383(10) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 N10 1.332(8) . ?
C31 C32 1.396(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.362(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.366(8) . ?
C33 C36 1.493(8) . ?
C34 C35 1.363(8) . ?
C34 H34A 0.9300 . ?
C35 N10 1.310(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.368(8) . ?
C36 C41 1.379(8) . ?
C37 C38 1.394(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.352(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.339(9) . ?
C39 H39A 0.9300 . ?
C40 C41 1.381(8) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C42 N9 1.336(7) . ?
C42 C43 1.349(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.386(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.360(8) . ?
C44 C47 1.462(8) . ?
C45 C46 1.359(8) . ?
C45 H45A 0.9300 . ?
C46 N9 1.335(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.372(8) . ?
C47 C52 1.389(8) . ?
C48 C49 1.389(9) . ?
C48 H48A 0.9300 . ?
C49 C50 1.360(10) . ?
C49 H49A 0.9300 . ?
C50 C51 1.334(10) . ?
C50 H50A 0.9300 . ?
C51 C52 1.392(9) . ?
C51 H51A 0.9300 . ?
C52 H52A 0.9300 . ?
C53 N13 1.340(7) . ?
C53 C54 1.363(8) . ?
C53 H53A 0.9300 . ?
C54 C55 1.386(8) . ?
C54 H54A 0.9300 . ?
C55 C56 1.381(8) . ?
C55 C58 1.503(9) . ?
C56 C57 1.375(8) . ?
C56 H56A 0.9300 . ?
C57 N13 1.338(7) . ?
C57 H57A 0.9300 . ?
C58 C63 1.368(10) . ?
C58 C59 1.371(10) . ?
C59 C60 1.411(9) . ?
C59 H59A 0.9300 . ?
C60 C61 1.341(12) . ?
C60 H60A 0.9300 . ?
C61 C62 1.337(13) . ?
C61 H61A 0.9300 . ?
C62 C63 1.417(10) . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 N14 1.340(7) . ?
C64 C65 1.339(9) . ?
C64 H64A 0.9300 . ?
C65 C66 1.383(8) . ?
C65 H65A 0.9300 . ?
C66 C67 1.389(8) . ?
C66 C69 1.474(9) . ?
C67 C68 1.366(8) . ?
C67 H67A 0.9300 . ?
C68 N14 1.318(6) . ?
C68 H68A 0.9300 . ?
C69 C74' 1.371(14) . ?
C69 C70 1.381(8) . ?
C69 C74 1.403(15) . ?
C70 C71 1.378(8) . ?
C70 H70A 0.9300 . ?
C71 C72' 1.357(16) . ?
C71 C72 1.402(16) . ?
C71 H71A 0.9300 . ?
C72 C73 1.381(16) . ?
C72 H72A 0.9300 . ?
C73 C74 1.419(16) . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C72' C73' 1.343(18) . ?
C72' H72B 0.9300 . ?
C73' C74' 1.413(18) . ?
C73' H73B 0.9300 . ?
C74' H74C 0.9300 . ?
C1M O1M 1.353(9) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
O1M H1M 0.8200 . ?
N8 Co1 2.140(4) 4_576 ?

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
C8 W1 C3 73.38(19) . . ?
C8 W1 C5 71.9(2) . . ?
C3 W1 C5 125.3(2) . . ?
C8 W1 C2 77.8(2) . . ?
C3 W1 C2 74.1(2) . . ?
C5 W1 C2 134.9(2) . . ?
C8 W1 C7 143.9(2) . . ?
C3 W1 C7 75.6(2) . . ?
C5 W1 C7 143.2(2) . . ?
C2 W1 C7 76.3(2) . . ?
C8 W1 C4 101.83(18) . . ?
C3 W1 C4 72.0(2) . . ?
C5 W1 C4 75.3(2) . . ?
C2 W1 C4 144.6(2) . . ?
C7 W1 C4 85.5(2) . . ?
C8 W1 C6 143.6(2) . . ?
C3 W1 C6 135.9(2) . . ?
C5 W1 C6 72.5(2) . . ?
C2 W1 C6 125.0(2) . . ?
C7 W1 C6 72.5(2) . . ?
C4 W1 C6 75.80(19) . . ?
C8 W1 C1 88.22(18) . . ?
C3 W1 C1 142.9(2) . . ?
C5 W1 C1 75.80(19) . . ?
C2 W1 C1 70.6(2) . . ?
C7 W1 C1 106.2(2) . . ?
C4 W1 C1 144.5(2) . . ?
C6 W1 C1 76.23(19) . . ?
N1 Co1 N10 89.13(17) . . ?
N1 Co1 N8 177.74(16) . 4_575 ?
N10 Co1 N8 89.35(17) . 4_575 ?
N1 Co1 N9 91.66(17) . . ?
N10 Co1 N9 90.06(18) . . ?
N8 Co1 N9 90.02(17) 4_575 . ?
N1 Co1 N11 90.08(16) . . ?
N10 Co1 N11 178.85(17) . . ?
N8 Co1 N11 91.46(16) 4_575 . ?
N9 Co1 N11 89.13(17) . . ?
N1 Co1 N12 90.45(17) . . ?
N10 Co1 N12 95.66(18) . . ?
N8 Co1 N12 88.03(16) 4_575 . ?
N9 Co1 N12 173.93(16) . . ?
N11 Co1 N12 85.18(17) . . ?
N4 Co2 N4 180.000(1) . 3_666 ?
N4 Co2 N14 89.85(17) . . ?
N4 Co2 N14 90.15(17) 3_666 . ?
N4 Co2 N14 90.15(17) . 3_666 ?
N4 Co2 N14 89.85(17) 3_666 3_666 ?
N14 Co2 N14 180.0(2) . 3_666 ?
N4 Co2 N13 90.86(16) . 3_666 ?
N4 Co2 N13 89.14(16) 3_666 3_666 ?
N14 Co2 N13 90.88(17) . 3_666 ?
N14 Co2 N13 89.12(17) 3_666 3_666 ?
N4 Co2 N13 89.14(16) . . ?
N4 Co2 N13 90.86(16) 3_666 . ?
N14 Co2 N13 89.12(17) . . ?
N14 Co2 N13 90.88(17) 3_666 . ?
N13 Co2 N13 180.00(17) 3_666 . ?
N1 C1 W1 177.0(5) . . ?
N2 C2 W1 177.8(6) . . ?
N3 C3 W1 177.3(5) . . ?
N4 C4 W1 177.4(4) . . ?
N5 C5 W1 177.2(5) . . ?
N6 C6 W1 178.0(6) . . ?
N7 C7 W1 177.0(6) . . ?
N8 C8 W1 175.7(4) . . ?
N11 C9 C10 123.0(5) . . ?
N11 C9 H9A 118.5 . . ?
C10 C9 H9A 118.5 . . ?
C9 C10 C11 120.1(5) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C14 122.7(5) . . ?
C10 C11 C14 120.7(5) . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
N11 C13 C12 123.3(5) . . ?
N11 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C19' C14 C15 109.0(10) . . ?
C19' C14 C19 12.4(17) . . ?
C15 C14 C19 119.7(13) . . ?
C19' C14 C15' 117.4(11) . . ?
C15 C14 C15' 28.2(10) . . ?
C19 C14 C15' 123.2(13) . . ?
C19' C14 C11 123.7(9) . . ?
C15 C14 C11 122.1(9) . . ?
C19 C14 C11 116.0(10) . . ?
C15' C14 C11 118.8(8) . . ?
C16 C15 C14 119.8(14) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C17 C16 C15 119.8(15) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.8(16) . . ?
C16 C17 H17B 120.1 . . ?
C18 C17 H17B 120.1 . . ?
C19 C18 C17 118.1(17) . . ?
C19 C18 H18B 121.0 . . ?
C17 C18 H18B 120.9 . . ?
C14 C19 C18 119.9(16) . . ?
C14 C19 H19A 120.1 . . ?
C18 C19 H19A 120.0 . . ?
C16' C15' C14 119.0(12) . . ?
C16' C15' H15B 120.5 . . ?
C14 C15' H15B 120.5 . . ?
C17' C16' C15' 122.6(13) . . ?
C17' C16' H16B 118.7 . . ?
C15' C16' H16B 118.7 . . ?
C16' C17' C18' 118.5(13) . . ?
C16' C17' H17A 120.7 . . ?
C18' C17' H17A 120.7 . . ?
C17' C18' C19' 117.5(17) . . ?
C17' C18' H18A 121.3 . . ?
C19' C18' H18A 121.3 . . ?
C14 C19' C18' 123.5(14) . . ?
C14 C19' H19B 118.2 . . ?
C18' C19' H19B 118.2 . . ?
N12 C20 C21 123.7(6) . . ?
N12 C20 H20A 118.2 . . ?
C21 C20 H20A 118.2 . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C21 C22 C23 115.8(6) . . ?
C21 C22 C25 124.9(6) . . ?
C23 C22 C25 119.2(6) . . ?
C24 C23 C22 119.5(6) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
N12 C24 C23 124.4(5) . . ?
N12 C24 H24A 117.8 . . ?
C23 C24 H24A 117.8 . . ?
C30 C25 C26 118.8(8) . . ?
C30 C25 C22 120.3(7) . . ?
C26 C25 C22 120.9(7) . . ?
C25 C26 C27 119.9(9) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 118.0(9) . . ?
C28 C27 H27A 121.0 . . ?
C26 C27 H27A 121.0 . . ?
C27 C28 C29 123.4(10) . . ?
C27 C28 H28A 118.3 . . ?
C29 C28 H28A 118.3 . . ?
C28 C29 C30 117.3(9) . . ?
C28 C29 H29A 121.4 . . ?
C30 C29 H29A 121.4 . . ?
C25 C30 C29 122.5(8) . . ?
C25 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
N10 C31 C32 123.3(6) . . ?
N10 C31 H31A 118.4 . . ?
C32 C31 H31A 118.4 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 115.4(6) . . ?
C32 C33 C36 121.8(6) . . ?
C34 C33 C36 122.8(6) . . ?
C35 C34 C33 121.4(6) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
N10 C35 C34 124.2(6) . . ?
N10 C35 H35A 117.9 . . ?
C34 C35 H35A 117.9 . . ?
C37 C36 C41 118.1(6) . . ?
C37 C36 C33 121.1(6) . . ?
C41 C36 C33 120.8(6) . . ?
C36 C37 C38 120.2(7) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C39 C38 C37 120.2(7) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 120.3(7) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 120.3(7) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C36 C41 C40 120.8(7) . . ?
C36 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
N9 C42 C43 124.5(6) . . ?
N9 C42 H42A 117.7 . . ?
C43 C42 H42A 117.7 . . ?
C42 C43 C44 121.2(6) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C45 C44 C43 114.5(6) . . ?
C45 C44 C47 123.2(6) . . ?
C43 C44 C47 122.3(6) . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
N9 C46 C45 124.5(6) . . ?
N9 C46 H46A 117.8 . . ?
C45 C46 H46A 117.8 . . ?
C48 C47 C52 117.6(6) . . ?
C48 C47 C44 121.4(6) . . ?
C52 C47 C44 120.9(6) . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C50 C49 C48 121.3(7) . . ?
C50 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C51 C50 C49 119.0(7) . . ?
C51 C50 H50A 120.5 . . ?
C49 C50 H50A 120.5 . . ?
C50 C51 C52 121.3(7) . . ?
C50 C51 H51A 119.4 . . ?
C52 C51 H51A 119.4 . . ?
C47 C52 C51 120.4(7) . . ?
C47 C52 H52A 119.8 . . ?
C51 C52 H52A 119.8 . . ?
N13 C53 C54 124.7(6) . . ?
N13 C53 H53A 117.7 . . ?
C54 C53 H53A 117.7 . . ?
C53 C54 C55 120.0(6) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C56 C55 C54 116.0(6) . . ?
C56 C55 C58 121.8(6) . . ?
C54 C55 C58 122.2(6) . . ?
C57 C56 C55 120.2(6) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
N13 C57 C56 124.1(6) . . ?
N13 C57 H57A 118.0 . . ?
C56 C57 H57A 118.0 . . ?
C63 C58 C59 119.3(7) . . ?
C63 C58 C55 121.0(7) . . ?
C59 C58 C55 119.7(7) . . ?
C58 C59 C60 120.6(9) . . ?
C58 C59 H59A 119.7 . . ?
C60 C59 H59A 119.7 . . ?
C61 C60 C59 117.0(9) . . ?
C61 C60 H60A 121.5 . . ?
C59 C60 H60A 121.5 . . ?
C62 C61 C60 125.5(9) . . ?
C62 C61 H61A 117.2 . . ?
C60 C61 H61A 117.2 . . ?
C61 C62 C63 116.6(10) . . ?
C61 C62 H62A 121.7 . . ?
C63 C62 H62A 121.7 . . ?
C58 C63 C62 120.8(9) . . ?
C58 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
N14 C64 C65 123.3(6) . . ?
N14 C64 H64A 118.4 . . ?
C65 C64 H64A 118.4 . . ?
C64 C65 C66 121.6(6) . . ?
C64 C65 H65A 119.2 . . ?
C66 C65 H65A 119.2 . . ?
C65 C66 C67 114.8(6) . . ?
C65 C66 C69 120.7(6) . . ?
C67 C66 C69 124.4(6) . . ?
C68 C67 C66 120.2(5) . . ?
C68 C67 H67A 119.9 . . ?
C66 C67 H67A 119.9 . . ?
N14 C68 C67 123.8(6) . . ?
N14 C68 H68A 118.1 . . ?
C67 C68 H68A 118.1 . . ?
C74' C69 C70 119.4(9) . . ?
C74' C69 C74 26.0(9) . . ?
C70 C69 C74 118.9(9) . . ?
C74' C69 C66 118.9(9) . . ?
C70 C69 C66 120.9(6) . . ?
C74 C69 C66 117.5(9) . . ?
C71 C70 C69 121.2(7) . . ?
C71 C70 H70A 119.4 . . ?
C69 C70 H70A 119.4 . . ?
C72' C71 C70 118.7(10) . . ?
C72' C71 C72 22.1(11) . . ?
C70 C71 C72 117.4(10) . . ?
C72' C71 H71A 115.5 . . ?
C70 C71 H71A 121.3 . . ?
C72 C71 H71A 121.3 . . ?
C73 C72 C71 122.8(14) . . ?
C73 C72 H72A 118.6 . . ?
C71 C72 H72A 118.6 . . ?
C72 C73 C74 117.2(14) . . ?
C72 C73 H73A 121.4 . . ?
C74 C73 H73A 121.4 . . ?
C69 C74 C73 120.1(13) . . ?
C69 C74 H74A 119.9 . . ?
C73 C74 H74A 119.9 . . ?
C73' C72' C71 120.3(14) . . ?
C73' C72' H72B 119.8 . . ?
C71 C72' H72B 119.8 . . ?
C72' C73' C74' 122.2(14) . . ?
C72' C73' H73B 118.9 . . ?
C74' C73' H73B 118.9 . . ?
C69 C74' C73' 116.8(13) . . ?
C69 C74' H74C 121.6 . . ?
C73' C74' H74C 121.6 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C1 N1 Co1 173.1(4) . . ?
C4 N4 Co2 174.7(4) . . ?
C46 N9 C42 114.0(5) . . ?
C46 N9 Co1 122.6(4) . . ?
C42 N9 Co1 123.4(4) . . ?
C35 N10 C31 115.5(5) . . ?
C35 N10 Co1 122.0(4) . . ?
C31 N10 Co1 122.4(4) . . ?
C13 N11 C9 116.9(5) . . ?
C13 N11 Co1 122.8(3) . . ?
C9 N11 Co1 120.2(4) . . ?
C20 N12 C24 115.7(5) . . ?
C20 N12 Co1 124.0(4) . . ?
C24 N12 Co1 119.1(4) . . ?
C57 N13 C53 115.0(5) . . ?
C57 N13 Co2 124.4(4) . . ?
C53 N13 Co2 120.6(4) . . ?
C68 N14 C64 116.3(5) . . ?
C68 N14 Co2 122.4(4) . . ?
C64 N14 Co2 121.2(4) . . ?
C1M O1M H1M 109.5 . . ?
C8 N8 Co1 175.9(4) . 4_576 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.099
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1057414'
_audit_update_record             
;
2015-05-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H130 Co3 N28 O6 W2'
_chemical_formula_weight         3229.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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                   15.2452(3)
_cell_length_b                   16.9866(4)
_cell_length_c                   17.9387(4)
_cell_angle_alpha                111.2220(10)
_cell_angle_beta                 99.7680(10)
_cell_angle_gamma                104.3450(10)
_cell_volume                     4018.72(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6682
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.06

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1635
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35090
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14143
_reflns_number_gt                10429
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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. 
TITL 2 in P-1
CELL 0.71073  15.2452  16.9866  17.9387 111.222  99.768 104.345
ZERR   1.00   0.0003   0.0004   0.0004   0.001   0.001   0.001
LATT 1
SFAC C  H  N  O  Co W
UNIT 172 130 28 6 3 2
OMIT   0.00  50.00
L.S. 4
ACTA
BOND $H
FMAP 2
PLAN 20
ISOR 0.05 O4W
ISOR 0.05 O2W' O2W
DFIX 2.9 0.01 O4W O5W
ISOR 0.001 O3W
SIZE 0.21 0.13 0.06
SIMU 0.01 0.04 4.5 $C
SIMU 0.01 0.04 4.5 $N
DELU 0.001 N11 C38
DELU 0.001 C40 C41
DELU 0.001 W1 C5
DELU 0.001 N9 C8
DELU 0.01 N13 C64
DELU 0.001 N11 C34
DFIX 1.45 0.02 C36 C39
FREE Co2  N9
FREE C33  C28'
FREE C28  C29'
FREE C31' C32
FREE C30' C32
FREE C30' C31
FREE C29' C32
FREE C33  C29'
FREE C32' C32
FREE C33  C30'
FREE C31' C33
FREE C33  C32'
FREE C33  C33'
FREE C28  C28'
FREE Co2  N10
FREE C69  C69'
FREE C68  C69'
FREE C68  C68'
FREE C72  C68'
FREE C71  C69'
FREE C71  C71'
FREE C72' C72
FREE C71  C72'
FREE C69  C68'
FREE Co1  N13
TEMP 23.000
WGHT    0.105000    0.404500
FVAR       0.08967   0.55778
W1    6    1.151636    0.281582    0.300556    11.00000    0.02341    0.03774 =
         0.03060   -0.00911    0.00376    0.00973
CO1   5    1.000000    0.500000    0.500000    10.50000    0.02356    0.03653 =
         0.03648   -0.00713    0.00564    0.01163
CO2   5    1.500000    0.500000    0.500000    10.50000    0.02533    0.03963 =
         0.03623   -0.00715   -0.00056    0.01125
CO3   5    1.000000    0.000000    0.000000    10.50000    0.02795    0.04135 =
         0.03307   -0.01134   -0.00097    0.01420
N1    3    1.074030    0.426529    0.428209    11.00000    0.02294    0.04102 =
         0.03797   -0.00164    0.00479    0.01177
N2    3    1.357815    0.428584    0.427715    11.00000    0.02888    0.04989 =
         0.04297   -0.00330    0.00432    0.01317
N3    3    1.055746    0.117235    0.111400    11.00000    0.03417    0.04784 =
         0.04100   -0.01153   -0.00032    0.02073
N4    3    1.289613    0.156860    0.281874    11.00000    0.06241    0.07597 =
         0.03606   -0.01748   -0.00386    0.04273
PART 1
N5    3    1.280620    0.377353    0.204795    21.00000    0.04716    0.07668 =
         0.03974    0.01160   -0.01009    0.00233
PART 2
N5'   3    1.277777    0.331437    0.184367   -21.00000    0.04578    0.09519 =
         0.03184    0.01049    0.01291    0.00462
PART 0
N6    3    1.018416    0.349981    0.190009    11.00000    0.05361    0.06417 =
         0.04283   -0.00665   -0.00428    0.02810
N7    3    0.949815    0.144373    0.289422    11.00000    0.04366    0.05339 =
         0.07512   -0.00780    0.02453    0.00883
N8    3    1.184537    0.253224    0.474942    11.00000    0.08567    0.08157 =
         0.07736    0.03938    0.04287    0.05627
N9    3    1.489035    0.615802    0.480769    11.00000    0.03658    0.06038 =
         0.04404    0.00790    0.00615    0.02199
N10   3    1.543993    0.462687    0.384091    11.00000    0.03301    0.05116 =
         0.04106   -0.00582    0.00442    0.01467
N11   3    1.015014   -0.076288    0.072481    11.00000    0.03039    0.05673 =
         0.05885    0.00762    0.00744    0.01194
N12   3    0.857128   -0.009866    0.004924    11.00000    0.03155    0.04566 =
         0.03425   -0.00600    0.00397    0.01330
N13   3    1.039783    0.454338    0.593488    11.00000    0.03234    0.04514 =
         0.04215   -0.00333    0.00748    0.01671
N14   3    0.869140    0.385987    0.433146    11.00000    0.03424    0.03804 =
         0.04005   -0.00230    0.01147    0.01335
C1    1    1.104836    0.378775    0.384496    11.00000    0.02910    0.05073 =
         0.03888    0.00429    0.00808    0.01978
C2    1    1.285005    0.381798    0.384753    11.00000    0.03521    0.04938 =
         0.03685    0.00280    0.01033    0.02203
C3    1    1.091508    0.176177    0.175986    11.00000    0.03195    0.05309 =
         0.04340   -0.00498    0.00678    0.02218
C4    1    1.240346    0.198769    0.288329    11.00000    0.03936    0.05599 =
         0.04164   -0.00288    0.00926    0.02007
C5    1    1.234288    0.329639    0.229722    11.00000    0.03749    0.06880 =
         0.03948    0.01053    0.00687    0.01309
C6    1    1.062452    0.326159    0.229785    11.00000    0.03896    0.05096 =
         0.03802   -0.00328    0.00279    0.02141
C7    1    1.019458    0.195389    0.293582    11.00000    0.03904    0.05360 =
         0.04522   -0.00477    0.01099    0.01846
C8    1    1.524667    0.699505    0.540441    11.00000    0.06264    0.05276 =
         0.05325    0.01479    0.02130    0.02915
AFIX  43
H8A   2    1.564612    0.710417    0.591082    11.00000   -1.20000
AFIX   0
C9    1    1.504802    0.770612    0.530259    11.00000    0.07370    0.06737 =
         0.05928    0.02376    0.03038    0.03062
AFIX  43
H9A   2    1.531524    0.827689    0.573860    11.00000   -1.20000
AFIX   0
C10   1    1.445661    0.758421    0.456108    11.00000    0.07506    0.07064 =
         0.06751    0.03194    0.02160    0.03518
C11   1    1.416964    0.672824    0.392496    11.00000    0.08031    0.07404 =
         0.06430    0.02297    0.01327    0.02910
AFIX  43
H11A  2    1.383726    0.661718    0.339171    11.00000   -1.20000
AFIX   0
C12   1    1.436768    0.604316    0.406899    11.00000    0.06603    0.06451 =
         0.05448    0.01281    0.00783    0.02103
AFIX  43
H12A  2    1.412882    0.547086    0.363448    11.00000   -1.20000
AFIX   0
C13   1    1.413871    0.827141    0.442997    11.00000    0.08877    0.07592 =
         0.06983    0.03465    0.02529    0.03224
AFIX  43
H13A  2    1.395898    0.820810    0.388370    11.00000   -1.20000
AFIX   0
C14   1    1.408502    0.895266    0.499843    11.00000    0.09320    0.08108 =
         0.07419    0.03878    0.03137    0.03812
AFIX  43
H14A  2    1.434857    0.904838    0.554407    11.00000   -1.20000
AFIX   0
C15   1    1.365687    0.961270    0.490297    11.00000    0.10119    0.08358 =
         0.07743    0.04680    0.03642    0.04048
C16   1    1.376934    1.035350    0.566607    11.00000    0.11519    0.09427 =
         0.09345    0.04404    0.02691    0.04227
AFIX  43
H16A  2    1.406901    1.037465    0.617324    11.00000   -1.20000
AFIX   0
C17   1    1.343436    1.104139    0.565521    11.00000    0.11580    0.09741 =
         0.09489    0.04331    0.03252    0.04249
AFIX  43
H17A  2    1.351113    1.153529    0.614124    11.00000   -1.20000
AFIX   0
C18   1    1.295746    1.093823    0.483639    11.00000    0.11117    0.09549 =
         0.09299    0.05237    0.03211    0.04247
AFIX  43
H18A  2    1.265790    1.134386    0.480123    11.00000   -1.20000
AFIX   0
C19   1    1.293122    1.025520    0.410140    11.00000    0.10995    0.08627 =
         0.09075    0.04830    0.02548    0.03909
AFIX  43
H19A  2    1.264081    1.021595    0.358338    11.00000   -1.20000
AFIX   0
C20   1    1.334351    0.964434    0.416170    11.00000    0.10089    0.08178 =
         0.08465    0.04951    0.02477    0.04156
AFIX  43
H20A  2    1.341194    0.923802    0.368156    11.00000   -1.20000
AFIX   0
C21   1    1.624149    0.516607    0.383296    11.00000    0.05550    0.06618 =
         0.04809    0.00012    0.01345    0.01070
AFIX  43
H21A  2    1.663996    0.562249    0.433940    11.00000   -1.20000
AFIX   0
C22   1    1.650959    0.508910    0.313311    11.00000    0.06861    0.07818 =
         0.05666   -0.00584    0.02096   -0.00675
AFIX  43
H22A  2    1.708838    0.546667    0.316864    11.00000   -1.20000
AFIX   0
C23   1    1.589561    0.442484    0.234538    11.00000    0.07539    0.07693 =
         0.05456   -0.00681    0.02432   -0.00665
C24   1    1.509285    0.385748    0.235868    11.00000    0.06009    0.06942 =
         0.04904   -0.00215    0.02029    0.00216
AFIX  43
H24A  2    1.468617    0.338758    0.186365    11.00000   -1.20000
AFIX   0
C25   1    1.488163    0.397844    0.310527    11.00000    0.04947    0.06342 =
         0.04438   -0.00120    0.01414    0.01272
AFIX  43
H25A  2    1.432417    0.358919    0.309322    11.00000   -1.20000
AFIX   0
C26   1    1.619169    0.434396    0.161022    11.00000    0.08550    0.08357 =
         0.05683   -0.00355    0.02345   -0.00971
AFIX  43
H26A  2    1.683553    0.451436    0.166162    11.00000   -1.20000
AFIX   0
C27   1    1.557446    0.403028    0.084466    11.00000    0.09136    0.07801 =
         0.05574    0.00146    0.02066   -0.00437
AFIX  43
H27A  2    1.492206    0.388211    0.073465    11.00000   -1.20000
PART 1
AFIX   0
C28   1    1.612025    0.395527    0.017809    21.00000    0.08617    0.07368 =
         0.05166    0.00718    0.01919   -0.00164
C29   1    1.696243    0.381176    0.009360    21.00000    0.08643    0.07377 =
         0.05154    0.00877    0.02050   -0.00178
AFIX  43
H29A  2    1.731291    0.369629    0.049453    21.00000   -1.20000
AFIX   0
C30   1    1.728817    0.383579   -0.056129    21.00000    0.08921    0.07529 =
         0.05369    0.00805    0.02052   -0.00334
AFIX  43
H30A  2    1.785706    0.374814   -0.061397    21.00000   -1.20000
AFIX   0
C31   1    1.670717    0.400401   -0.116999    21.00000    0.09105    0.07534 =
         0.05329    0.01001    0.01908   -0.00201
AFIX  43
H31A  2    1.692890    0.405355   -0.160872    21.00000   -1.20000
AFIX   0
C32   1    1.590063    0.408856   -0.113611    21.00000    0.09116    0.07416 =
         0.05347    0.00878    0.01821   -0.00099
AFIX  43
H32A  2    1.554508    0.417064   -0.155965    21.00000   -1.20000
AFIX   0
C33   1    1.553810    0.405890   -0.045867    21.00000    0.09032    0.07474 =
         0.05438    0.00822    0.01705    0.00069
AFIX  43
H33A  2    1.494692    0.410556   -0.043739    21.00000   -1.20000
PART 2
AFIX   0
C31'  1    1.540285    0.427984   -0.158248   -21.00000    0.09006    0.07659 =
         0.05470    0.00708    0.01841   -0.00039
AFIX  43
H31B  2    1.537879    0.439220   -0.205457   -21.00000   -1.20000
AFIX   0
C32'  1    1.470942    0.374194   -0.149274   -21.00000    0.09087    0.07536 =
         0.05481    0.00732    0.01767   -0.00014
AFIX  43
H32B  2    1.419347    0.338261   -0.196176   -21.00000   -1.20000
AFIX   0
C33'  1    1.466108    0.364883   -0.075804   -21.00000    0.08932    0.07511 =
         0.05374    0.00786    0.01868   -0.00056
AFIX  43
H33B  2    1.411928    0.324494   -0.076331   -21.00000   -1.20000
AFIX   0
C29'  1    1.617669    0.470509   -0.012152   -21.00000    0.08977    0.07712 =
         0.05557    0.00713    0.01957   -0.00327
AFIX  43
H29B  2    1.667820    0.510070    0.034932   -21.00000   -1.20000
AFIX   0
C30'  1    1.620793    0.467994   -0.087277   -21.00000    0.09000    0.07847 =
         0.05505    0.00595    0.02043   -0.00354
AFIX  43
H30B  2    1.678984    0.493923   -0.093225   -21.00000   -1.20000
AFIX   0
C28'  1    1.536845    0.412104   -0.004139   -21.00000    0.08717    0.07537 =
         0.05387    0.00488    0.02085   -0.00141
PART 0
C34   1    1.025832   -0.044820    0.156584    11.00000    0.06481    0.06902 =
         0.06117    0.01794    0.01306    0.02355
AFIX  43
H34A  2    1.016891    0.009588    0.183057    11.00000   -1.20000
AFIX   0
C35   1    1.048465   -0.087152    0.203434    11.00000    0.07727    0.07937 =
         0.08588    0.03602    0.01852    0.02099
AFIX  43
H35A  2    1.052738   -0.062308    0.259967    11.00000   -1.20000
AFIX   0
C36   1    1.065307   -0.166029    0.169496    11.00000    0.06760    0.07974 =
         0.08743    0.03869    0.03381    0.02006
C37   1    1.056037   -0.200268    0.086447    11.00000    0.07323    0.07168 =
         0.09526    0.03072    0.03364    0.02474
AFIX  43
H37A  2    1.067706   -0.253441    0.060935    11.00000   -1.20000
AFIX   0
C38   1    1.028472   -0.155199    0.037919    11.00000    0.07267    0.06438 =
         0.08604    0.02622    0.03546    0.03102
AFIX  43
H38A  2    1.019570   -0.181323   -0.019394    11.00000   -1.20000
AFIX   0
C39   1    1.096561   -0.206611    0.229174    11.00000    0.07783    0.08402 =
         0.09791    0.03485    0.03544    0.01974
AFIX  43
H39A  2    1.103321   -0.176094    0.285694    11.00000   -1.20000
AFIX   0
C40   1    1.112859   -0.277149    0.205493    11.00000    0.08588    0.08673 =
         0.09878    0.04476    0.02801    0.01697
AFIX  43
H40A  2    1.107652   -0.305434    0.149018    11.00000   -1.20000
AFIX   0
C41   1    1.141317   -0.323652    0.260749    11.00000    0.08295    0.09376 =
         0.09412    0.04798    0.02994    0.01470
C42   1    1.156960   -0.283108    0.349073    11.00000    0.08793    0.09509 =
         0.10424    0.04904    0.02921    0.01431
AFIX  43
H42A  2    1.151870   -0.227112    0.376728    11.00000   -1.20000
AFIX   0
C43   1    1.181144   -0.335019    0.392217    11.00000    0.08775    0.09952 =
         0.09397    0.05532    0.02929    0.01428
AFIX  43
H43A  2    1.189869   -0.313930    0.449482    11.00000   -1.20000
AFIX   0
C44   1    1.191011   -0.413340    0.349978    11.00000    0.09785    0.09804 =
         0.10137    0.05488    0.02634    0.00768
AFIX  43
H44A  2    1.206086   -0.446028    0.379033    11.00000   -1.20000
AFIX   0
C45   1    1.180145   -0.447631    0.266784    11.00000    0.10277    0.09883 =
         0.10369    0.04998    0.01942    0.01116
AFIX  43
H45A  2    1.187781   -0.502655    0.240153    11.00000   -1.20000
AFIX   0
C46   1    1.157155   -0.399967    0.220053    11.00000    0.09773    0.09826 =
         0.10114    0.04942    0.02252    0.01095
AFIX  43
H46A  2    1.153224   -0.420744    0.163567    11.00000   -1.20000
AFIX   0
C47   1    0.829657    0.011791    0.075103    11.00000    0.03501    0.05901 =
         0.04220   -0.00183    0.00384    0.01631
AFIX  43
H47A  2    0.876462    0.042824    0.126006    11.00000   -1.20000
AFIX   0
C48   1    0.737171   -0.008911    0.076450    11.00000    0.03686    0.06090 =
         0.04400    0.00198    0.00752    0.01042
AFIX  43
H48A  2    0.722842    0.007531    0.127092    11.00000   -1.20000
AFIX   0
C49   1    0.664888   -0.054680    0.001555    11.00000    0.02955    0.05744 =
         0.04285    0.00706    0.00431    0.01435
C50   1    0.691968   -0.074630   -0.070934    11.00000    0.03013    0.05267 =
         0.04116    0.00363   -0.00073    0.01640
AFIX  43
H50A  2    0.646659   -0.104255   -0.122719    11.00000   -1.20000
AFIX   0
C51   1    0.786645   -0.050237   -0.065768    11.00000    0.03251    0.05279 =
         0.04268    0.00068    0.00559    0.01951
AFIX  43
H51A  2    0.802707   -0.062931   -0.115550    11.00000   -1.20000
AFIX   0
C52   1    0.566091   -0.082144    0.002338    11.00000    0.03490    0.05944 =
         0.04489    0.00871    0.00773    0.01168
AFIX  43
H52A  2    0.553051   -0.056499    0.052718    11.00000   -1.20000
AFIX   0
C53   1    0.494616   -0.140228   -0.062737    11.00000    0.03929    0.06381 =
         0.05012    0.00906    0.00524    0.00997
AFIX  43
H53A  2    0.509749   -0.166254   -0.111941    11.00000   -1.20000
AFIX   0
C54   1    0.394480   -0.169147   -0.067699    11.00000    0.03656    0.06192 =
         0.04961    0.01737    0.00543    0.00511
C55   1    0.359276   -0.139153   -0.001982    11.00000    0.04113    0.05925 =
         0.05881    0.01279    0.00663    0.00598
AFIX  43
H55A  2    0.401054   -0.098312    0.049866    11.00000   -1.20000
AFIX   0
C56   1    0.262944   -0.167389   -0.009533    11.00000    0.04187    0.06683 =
         0.06321    0.01090    0.00768    0.00381
AFIX  43
H56A  2    0.241010   -0.146024    0.036597    11.00000   -1.20000
AFIX   0
C57   1    0.201358   -0.226732   -0.085447    11.00000    0.04277    0.07975 =
         0.06488    0.01213    0.00460   -0.00389
AFIX  43
H57A  2    0.136937   -0.246322   -0.091175    11.00000   -1.20000
AFIX   0
C58   1    0.233921   -0.257828   -0.153653    11.00000    0.05054    0.08871 =
         0.06165    0.00907   -0.00085   -0.01178
AFIX  43
H58A  2    0.191350   -0.296588   -0.205741    11.00000   -1.20000
AFIX   0
C59   1    0.329623   -0.231611   -0.144914    11.00000    0.04827    0.08212 =
         0.05415    0.00795    0.00338   -0.00711
AFIX  43
H59A  2    0.351440   -0.255509   -0.190573    11.00000   -1.20000
AFIX   0
C60   1    1.047268    0.502034    0.672324    11.00000    0.05441    0.07609 =
         0.05351    0.00316    0.00146    0.03641
AFIX  43
H60A  2    1.031792    0.554091    0.685229    11.00000   -1.20000
AFIX   0
C61   1    1.076694    0.479878    0.737475    11.00000    0.06051    0.08360 =
         0.05050    0.00891    0.00512    0.03505
AFIX  43
H61A  2    1.080732    0.517049    0.791718    11.00000   -1.20000
AFIX   0
C62   1    1.099616    0.404225    0.722441    11.00000    0.05542    0.07715 =
         0.05264    0.01934    0.01420    0.02173
C63   1    1.092909    0.352794    0.639553    11.00000    0.05818    0.06575 =
         0.05288    0.02114    0.01999    0.01841
AFIX  43
H63A  2    1.108624    0.300814    0.625647    11.00000   -1.20000
AFIX   0
C64   1    1.063171    0.378911    0.578698    11.00000    0.04823    0.06190 =
         0.04940    0.01223    0.02033    0.01864
AFIX  43
H64A  2    1.058695    0.342906    0.523953    11.00000   -1.20000
AFIX   0
C65   1    1.132467    0.381892    0.792851    11.00000    0.06744    0.08304 =
         0.05827    0.02253    0.01254    0.01912
AFIX  43
H65A  2    1.123398    0.413508    0.843715    11.00000   -1.20000
AFIX   0
C66   1    1.172111    0.322970    0.789507    11.00000    0.07891    0.07728 =
         0.05927    0.03058    0.01460    0.01064
AFIX  43
H66A  2    1.181645    0.292167    0.738628    11.00000   -1.20000
AFIX   0
C67   1    1.204380    0.298770    0.858321    11.00000    0.08266    0.07843 =
         0.06289    0.03289    0.01192    0.01023
PART 1
C68   1    1.209733    0.357798    0.938726    21.00000    0.08176    0.08003 =
         0.06226    0.03358    0.01034    0.01388
AFIX  43
H68A  2    1.195919    0.410519    0.949733    21.00000   -1.20000
AFIX   0
C69   1    1.237779    0.330316    1.001155    21.00000    0.08259    0.08055 =
         0.06156    0.03539    0.00794    0.01583
AFIX  43
H69A  2    1.236942    0.363518    1.055011    21.00000   -1.20000
AFIX   0
C72   1    1.207073    0.217011    0.832133    21.00000    0.08707    0.08225 =
         0.06497    0.03276    0.00781    0.01182
AFIX  43
H72A  2    1.194266    0.180598    0.775715    21.00000   -1.20000
AFIX   0
C71   1    1.230150    0.187700    0.893400    21.00000    0.08882    0.08143 =
         0.06720    0.03370    0.00701    0.01218
AFIX  43
H71A  2    1.221052    0.126985    0.876959    21.00000   -1.20000
PART 2
AFIX   0
C71'  1    1.328868    0.237016    0.922225   -21.00000    0.08459    0.08077 =
         0.06365    0.03536    0.00861    0.01594
AFIX  43
H71B  2    1.379254    0.215592    0.925632   -21.00000   -1.20000
AFIX   0
C69'  1    1.212791    0.277641    0.988423   -21.00000    0.08080    0.07946 =
         0.05955    0.03641    0.00914    0.01347
AFIX  43
H69B  2    1.185298    0.283405    1.031742   -21.00000   -1.20000
AFIX   0
C72'  1    1.296552    0.262200    0.860061   -21.00000    0.08314    0.08228 =
         0.06231    0.03419    0.01042    0.01408
AFIX  43
H72B  2    1.326790    0.258631    0.818669   -21.00000   -1.20000
AFIX   0
C68'  1    1.179911    0.306287    0.925255   -21.00000    0.08205    0.08109 =
         0.06181    0.03302    0.00988    0.01321
AFIX  43
H68C  2    1.134771    0.334018    0.934275   -21.00000   -1.20000
PART 0
AFIX   0
C70   1    1.269276    0.249537    0.985373    11.00000    0.09776    0.08691 =
         0.06924    0.03235    0.00955    0.01055
C73   1    0.868209    0.299986    0.397564    11.00000    0.03345    0.05351 =
         0.06010   -0.00389    0.01226    0.01578
AFIX  43
H73A  2    0.925711    0.289900    0.401685    11.00000   -1.20000
AFIX   0
C74   1    0.786826    0.227659    0.356036    11.00000    0.03273    0.04942 =
         0.06028   -0.00411    0.00931    0.01187
AFIX  43
H74A  2    0.790560    0.170435    0.332477    11.00000   -1.20000
AFIX   0
C75   1    0.698540    0.238234    0.348434    11.00000    0.03064    0.04549 =
         0.04939    0.00693    0.01271    0.01297
C76   1    0.701275    0.327154    0.385873    11.00000    0.03023    0.05272 =
         0.04884    0.00814    0.01001    0.01369
AFIX  43
H76A  2    0.644899    0.339325    0.383130    11.00000   -1.20000
AFIX   0
C77   1    0.785371    0.396647    0.426494    11.00000    0.03174    0.04101 =
         0.04447    0.00675    0.00905    0.01313
AFIX  43
H77A  2    0.783550    0.454535    0.450753    11.00000   -1.20000
AFIX   0
C78   1    0.609212    0.164595    0.308050    11.00000    0.03130    0.04648 =
         0.05067    0.00910    0.01024    0.01076
AFIX  43
H78A  2    0.553793    0.178424    0.303074    11.00000   -1.20000
AFIX   0
C79   1    0.601925    0.077729    0.277477    11.00000    0.03541    0.04941 =
         0.05189    0.01184    0.01276    0.00877
AFIX  43
H79A  2    0.657954    0.065077    0.278350    11.00000   -1.20000
AFIX   0
C80   1    0.514151    0.001100    0.242918    11.00000    0.03997    0.04865 =
         0.05447    0.01386    0.01112    0.00853
C81   1    0.522111   -0.084460    0.217351    11.00000    0.04507    0.05345 =
         0.06645    0.01255    0.00637    0.00926
AFIX  43
H81A  2    0.581179   -0.090778    0.218851    11.00000   -1.20000
AFIX   0
C82   1    0.440393   -0.161910    0.189055    11.00000    0.05378    0.05772 =
         0.07416    0.01452    0.00381    0.00327
AFIX  43
H82A  2    0.445644   -0.218742    0.172134    11.00000   -1.20000
AFIX   0
C83   1    0.355199   -0.151448    0.187208    11.00000    0.05063    0.05983 =
         0.07129    0.01343    0.00829   -0.00405
AFIX  43
H83A  2    0.301720   -0.201797    0.169037    11.00000   -1.20000
AFIX   0
C84   1    0.345490   -0.067178    0.211829    11.00000    0.04778    0.05859 =
         0.06233    0.00880    0.01003    0.00458
AFIX  43
H84A  2    0.286062   -0.061672    0.210037    11.00000   -1.20000
AFIX   0
C85   1    0.423839    0.007986    0.238822    11.00000    0.04056    0.05265 =
         0.05417    0.01459    0.01361    0.00775
AFIX  43
H85A  2    0.416832    0.064078    0.254554    11.00000   -1.20000
AFIX   0
C100  1    1.172935    0.261224    0.413909    11.00000    0.04054    0.05281 =
         0.04527    0.00485    0.01129    0.02285
O1W   4    0.793315    1.001512    0.286654    11.00000    0.09882    0.11882 =
         0.13564    0.04770    0.04245    0.03202
PART 1
O2W   4    0.025359    0.589734    0.950635    10.60000    0.36801    0.09599 =
         0.06140    0.01426   -0.05504    0.06136
PART 2
O2W'  4    0.906391    0.484454    0.012231    10.40000    0.29764    0.24539 =
         0.12739    0.02513    0.06872    0.06560
PART 0
O4W   4    0.290584    0.248739    0.643960    10.40000    0.42312    0.10472 =
         0.07559    0.03447    0.07645    0.03225
O3W   4    0.897366    0.075369    0.493895    10.35000    0.21952    0.21968 =
         0.21972    0.09299    0.06313    0.07386
O5W   4    0.096335    0.135861    0.553150    10.25000    0.19906    0.17226 =
         0.33962    0.20943    0.21270    0.11817
HKLF 4
;

_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)+(0.1050P)²+0.4045P] 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         14143
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     2912
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
W1 W 1.151636(18) 0.281582(19) 0.300556(16) 0.03850(12) Uani 1 1 d U A .
Co1 Co 1.0000 0.5000 0.5000 0.0392(3) Uani 1 2 d S . .
Co2 Co 1.5000 0.5000 0.5000 0.0421(3) Uani 1 2 d S . .
Co3 Co 1.0000 0.0000 0.0000 0.0433(3) Uani 1 2 d S . .
N1 N 1.0740(4) 0.4265(4) 0.4282(3) 0.0400(13) Uani 1 1 d U . .
N2 N 1.3578(4) 0.4286(4) 0.4277(4) 0.0485(15) Uani 1 1 d U . .
N3 N 1.0557(4) 0.1172(4) 0.1114(4) 0.0505(15) Uani 1 1 d U . .
N4 N 1.2896(5) 0.1569(5) 0.2819(4) 0.069(2) Uani 1 1 d U . .
N5 N 1.2806(14) 0.3773(12) 0.2048(11) 0.065(5) Uani 0.558(5) 1 d PU A 1
N5' N 1.2778(17) 0.3314(16) 0.1844(13) 0.066(6) Uani 0.442(5) 1 d PU A 2
N6 N 1.0184(5) 0.3500(5) 0.1900(4) 0.0634(19) Uani 1 1 d U A .
N7 N 0.9498(5) 0.1444(5) 0.2894(5) 0.069(2) Uani 1 1 d U A .
N8 N 1.1845(6) 0.2532(5) 0.4749(5) 0.071(2) Uani 1 1 d U A .
N9 N 1.4890(4) 0.6158(5) 0.4808(4) 0.0510(14) Uani 1 1 d U . .
N10 N 1.5440(4) 0.4627(4) 0.3841(4) 0.0503(15) Uani 1 1 d U . .
N11 N 1.0150(4) -0.0763(5) 0.0725(4) 0.0552(14) Uani 1 1 d U . .
N12 N 0.8571(4) -0.0099(4) 0.0049(4) 0.0449(14) Uani 1 1 d U . .
N13 N 1.0398(4) 0.4543(4) 0.5935(4) 0.0463(14) Uani 1 1 d U . .
N14 N 0.8691(4) 0.3860(4) 0.4331(4) 0.0429(14) Uani 1 1 d U . .
C1 C 1.1048(5) 0.3788(5) 0.3845(4) 0.0430(14) Uani 1 1 d U . .
C2 C 1.2850(5) 0.3818(5) 0.3848(4) 0.0437(14) Uani 1 1 d U . .
C3 C 1.0915(5) 0.1762(5) 0.1760(5) 0.0496(15) Uani 1 1 d U . .
C4 C 1.2403(5) 0.1988(6) 0.2883(5) 0.0524(16) Uani 1 1 d U . .
C5 C 1.2343(5) 0.3296(6) 0.2297(5) 0.0539(14) Uani 1 1 d U . .
C6 C 1.0625(5) 0.3262(5) 0.2298(5) 0.0493(16) Uani 1 1 d U . .
C7 C 1.0195(6) 0.1954(6) 0.2936(5) 0.0534(15) Uani 1 1 d U . .
C8 C 1.5247(6) 0.6995(6) 0.5404(5) 0.0560(16) Uani 1 1 d U . .
H8A H 1.5646 0.7104 0.5911 0.067 Uiso 1 1 calc R . .
C9 C 1.5048(6) 0.7706(6) 0.5303(6) 0.0648(18) Uani 1 1 d U . .
H9A H 1.5315 0.8277 0.5739 0.078 Uiso 1 1 calc R . .
C10 C 1.4457(7) 0.7584(7) 0.4561(6) 0.0679(17) Uani 1 1 d U . .
C11 C 1.4170(7) 0.6728(7) 0.3925(6) 0.075(2) Uani 1 1 d U . .
H11A H 1.3837 0.6617 0.3392 0.090 Uiso 1 1 calc R . .
C12 C 1.4368(6) 0.6043(7) 0.4069(6) 0.0670(17) Uani 1 1 d U . .
H12A H 1.4129 0.5471 0.3634 0.080 Uiso 1 1 calc R . .
C13 C 1.4139(7) 0.8271(7) 0.4430(7) 0.0757(18) Uani 1 1 d U . .
H13A H 1.3959 0.8208 0.3884 0.091 Uiso 1 1 calc R . .
C14 C 1.4085(7) 0.8953(7) 0.4998(7) 0.0782(18) Uani 1 1 d U . .
H14A H 1.4349 0.9048 0.5544 0.094 Uiso 1 1 calc R . .
C15 C 1.3657(8) 0.9613(7) 0.4903(7) 0.0801(18) Uani 1 1 d U . .
C16 C 1.3769(9) 1.0353(8) 0.5666(8) 0.099(2) Uani 1 1 d U . .
H16A H 1.4069 1.0375 0.6173 0.118 Uiso 1 1 calc R . .
C17 C 1.3434(9) 1.1041(9) 0.5655(8) 0.100(2) Uani 1 1 d U . .
H17A H 1.3511 1.1535 0.6141 0.120 Uiso 1 1 calc R . .
C18 C 1.2957(9) 1.0938(8) 0.4836(8) 0.094(2) Uani 1 1 d U . .
H18A H 1.2658 1.1344 0.4801 0.113 Uiso 1 1 calc R . .
C19 C 1.2931(8) 1.0255(8) 0.4101(8) 0.092(2) Uani 1 1 d U . .
H19A H 1.2641 1.0216 0.3583 0.110 Uiso 1 1 calc R . .
C20 C 1.3344(8) 0.9644(7) 0.4162(7) 0.0828(19) Uani 1 1 d U . .
H20A H 1.3412 0.9238 0.3682 0.099 Uiso 1 1 calc R . .
C21 C 1.6241(6) 0.5166(6) 0.3833(5) 0.0662(19) Uani 1 1 d U . .
H21A H 1.6640 0.5623 0.4339 0.079 Uiso 1 1 calc R . .
C22 C 1.6510(7) 0.5089(7) 0.3133(6) 0.084(2) Uani 1 1 d U . .
H22A H 1.7088 0.5467 0.3169 0.101 Uiso 1 1 calc R . .
C23 C 1.5896(7) 0.4425(7) 0.2345(6) 0.085(2) Uani 1 1 d U . .
C24 C 1.5093(6) 0.3857(6) 0.2359(5) 0.0712(19) Uani 1 1 d U . .
H24A H 1.4686 0.3388 0.1864 0.085 Uiso 1 1 calc R . .
C25 C 1.4882(6) 0.3978(6) 0.3105(5) 0.0610(17) Uani 1 1 d U . .
H25A H 1.4324 0.3589 0.3093 0.073 Uiso 1 1 calc R . .
C26 C 1.6192(8) 0.4344(7) 0.1610(6) 0.093(2) Uani 1 1 d U A .
H26A H 1.6836 0.4514 0.1662 0.111 Uiso 1 1 calc R . .
C27 C 1.5575(8) 0.4030(7) 0.0845(6) 0.0900(19) Uani 1 1 d U . .
H27A H 1.4922 0.3882 0.0735 0.108 Uiso 1 1 calc R A 1
C28 C 1.6120(15) 0.3955(13) 0.0178(11) 0.082(2) Uani 0.558(5) 1 d PU A 1
C29 C 1.6962(13) 0.3812(12) 0.0094(11) 0.082(2) Uani 0.558(5) 1 d PU A 1
H29A H 1.7313 0.3696 0.0494 0.098 Uiso 0.558(5) 1 calc PR A 1
C30 C 1.7288(14) 0.3836(12) -0.0561(11) 0.085(2) Uani 0.558(5) 1 d PU A 1
H30A H 1.7857 0.3748 -0.0614 0.102 Uiso 0.558(5) 1 calc PR A 1
C31 C 1.6707(14) 0.4004(12) -0.1170(11) 0.085(2) Uani 0.558(5) 1 d PU A 1
H31A H 1.6929 0.4053 -0.1609 0.102 Uiso 0.558(5) 1 calc PR A 1
C32 C 1.5900(15) 0.4088(14) -0.1136(12) 0.085(2) Uani 0.558(5) 1 d PU A 1
H32A H 1.5545 0.4170 -0.1560 0.102 Uiso 0.558(5) 1 calc PR A 1
C33 C 1.5538(16) 0.4059(13) -0.0459(12) 0.085(2) Uani 0.558(5) 1 d PU A 1
H33A H 1.4947 0.4106 -0.0437 0.102 Uiso 0.558(5) 1 calc PR A 1
C31' C 1.5403(18) 0.4280(16) -0.1583(15) 0.086(3) Uani 0.442(5) 1 d PU A 2
H31B H 1.5379 0.4393 -0.2054 0.103 Uiso 0.442(5) 1 calc PR A 2
C32' C 1.4709(18) 0.3742(16) -0.1493(14) 0.086(3) Uani 0.442(5) 1 d PU A 2
H32B H 1.4193 0.3383 -0.1962 0.103 Uiso 0.442(5) 1 calc PR A 2
C33' C 1.4661(18) 0.3649(16) -0.0758(13) 0.085(2) Uani 0.442(5) 1 d PU A 2
H33B H 1.4119 0.3245 -0.0763 0.102 Uiso 0.442(5) 1 calc PR A 2
C29' C 1.6177(18) 0.4705(16) -0.0122(14) 0.087(2) Uani 0.442(5) 1 d PU A 2
H29B H 1.6678 0.5101 0.0349 0.105 Uiso 0.442(5) 1 calc PR A 2
C30' C 1.6208(19) 0.4680(18) -0.0873(14) 0.088(3) Uani 0.442(5) 1 d PU A 2
H30B H 1.6790 0.4938 -0.0932 0.105 Uiso 0.442(5) 1 calc PR A 2
C28' C 1.5368(19) 0.4121(17) -0.0041(15) 0.085(2) Uani 0.442(5) 1 d PU A 2
C34 C 1.0258(6) -0.0448(7) 0.1566(6) 0.0685(17) Uani 1 1 d U . .
H34A H 1.0169 0.0096 0.1831 0.082 Uiso 1 1 calc R . .
C35 C 1.0485(7) -0.0872(7) 0.2034(7) 0.082(2) Uani 1 1 d U . .
H35A H 1.0527 -0.0623 0.2600 0.099 Uiso 1 1 calc R . .
C36 C 1.0653(7) -0.1660(7) 0.1695(7) 0.077(2) Uani 1 1 d DU . .
C37 C 1.0560(7) -0.2003(7) 0.0864(7) 0.080(2) Uani 1 1 d U . .
H37A H 1.0677 -0.2534 0.0609 0.096 Uiso 1 1 calc R . .
C38 C 1.0285(7) -0.1552(6) 0.0379(7) 0.0727(19) Uani 1 1 d U . .
H38A H 1.0196 -0.1813 -0.0194 0.087 Uiso 1 1 calc R . .
C39 C 1.0966(7) -0.2066(8) 0.2292(7) 0.088(2) Uani 1 1 d DU . .
H39A H 1.1033 -0.1761 0.2857 0.105 Uiso 1 1 calc R . .
C40 C 1.1129(8) -0.2771(8) 0.2055(8) 0.0910(18) Uani 1 1 d U . .
H40A H 1.1076 -0.3054 0.1490 0.109 Uiso 1 1 calc R . .
C41 C 1.1413(8) -0.3237(8) 0.2607(8) 0.0901(19) Uani 1 1 d U . .
C42 C 1.1570(8) -0.2831(8) 0.3491(8) 0.097(2) Uani 1 1 d U . .
H42A H 1.1519 -0.2271 0.3767 0.116 Uiso 1 1 calc R . .
C43 C 1.1811(8) -0.3350(8) 0.3922(8) 0.092(2) Uani 1 1 d U . .
H43A H 1.1899 -0.3139 0.4495 0.111 Uiso 1 1 calc R . .
C44 C 1.1910(8) -0.4133(9) 0.3500(8) 0.101(2) Uani 1 1 d U . .
H44A H 1.2061 -0.4460 0.3790 0.121 Uiso 1 1 calc R . .
C45 C 1.1801(8) -0.4476(9) 0.2668(8) 0.106(3) Uani 1 1 d U . .
H45A H 1.1878 -0.5027 0.2401 0.127 Uiso 1 1 calc R . .
C46 C 1.1571(8) -0.4000(9) 0.2201(8) 0.102(2) Uani 1 1 d U . .
H46A H 1.1532 -0.4207 0.1636 0.122 Uiso 1 1 calc R . .
C47 C 0.8297(5) 0.0118(5) 0.0751(5) 0.0535(16) Uani 1 1 d U . .
H47A H 0.8765 0.0428 0.1260 0.064 Uiso 1 1 calc R . .
C48 C 0.7372(5) -0.0089(6) 0.0765(5) 0.0553(17) Uani 1 1 d U . .
H48A H 0.7228 0.0075 0.1271 0.066 Uiso 1 1 calc R . .
C49 C 0.6649(5) -0.0547(5) 0.0016(5) 0.0485(15) Uani 1 1 d U . .
C50 C 0.6920(5) -0.0746(5) -0.0709(5) 0.0473(15) Uani 1 1 d U . .
H50A H 0.6467 -0.1043 -0.1227 0.057 Uiso 1 1 calc R . .
C51 C 0.7866(5) -0.0502(5) -0.0658(5) 0.0483(16) Uani 1 1 d U . .
H51A H 0.8027 -0.0629 -0.1155 0.058 Uiso 1 1 calc R . .
C52 C 0.5661(5) -0.0821(5) 0.0023(5) 0.0519(15) Uani 1 1 d U . .
H52A H 0.5531 -0.0565 0.0527 0.062 Uiso 1 1 calc R . .
C53 C 0.4946(5) -0.1402(6) -0.0627(5) 0.0582(16) Uani 1 1 d U . .
H53A H 0.5097 -0.1663 -0.1119 0.070 Uiso 1 1 calc R . .
C54 C 0.3945(5) -0.1691(6) -0.0677(5) 0.0546(16) Uani 1 1 d U . .
C55 C 0.3593(6) -0.1392(6) -0.0020(6) 0.0601(16) Uani 1 1 d U . .
H55A H 0.4011 -0.0983 0.0499 0.072 Uiso 1 1 calc R . .
C56 C 0.2629(6) -0.1674(6) -0.0095(6) 0.0664(17) Uani 1 1 d U . .
H56A H 0.2410 -0.1460 0.0366 0.080 Uiso 1 1 calc R . .
C57 C 0.2014(6) -0.2267(7) -0.0854(6) 0.075(2) Uani 1 1 d U . .
H57A H 0.1369 -0.2463 -0.0912 0.090 Uiso 1 1 calc R . .
C58 C 0.2339(7) -0.2578(7) -0.1537(6) 0.083(2) Uani 1 1 d U . .
H58A H 0.1914 -0.2966 -0.2057 0.100 Uiso 1 1 calc R . .
C59 C 0.3296(6) -0.2316(7) -0.1449(6) 0.075(2) Uani 1 1 d U . .
H59A H 0.3514 -0.2555 -0.1906 0.090 Uiso 1 1 calc R . .
C60 C 1.0473(6) 0.5020(7) 0.6723(5) 0.068(2) Uani 1 1 d U . .
H60A H 1.0318 0.5541 0.6852 0.081 Uiso 1 1 calc R . .
C61 C 1.0767(6) 0.4799(7) 0.7375(6) 0.070(2) Uani 1 1 d U . .
H61A H 1.0807 0.5171 0.7917 0.084 Uiso 1 1 calc R . .
C62 C 1.0996(6) 0.4042(7) 0.7224(6) 0.0645(18) Uani 1 1 d U . .
C63 C 1.0929(6) 0.3528(6) 0.6396(5) 0.0601(17) Uani 1 1 d U . .
H63A H 1.1086 0.3008 0.6256 0.072 Uiso 1 1 calc R . .
C64 C 1.0632(5) 0.3789(6) 0.5787(5) 0.0558(16) Uani 1 1 d U . .
H64A H 1.0587 0.3429 0.5240 0.067 Uiso 1 1 calc R . .
C65 C 1.1325(7) 0.3819(7) 0.7929(6) 0.0739(18) Uani 1 1 d U . .
H65A H 1.1234 0.4135 0.8437 0.089 Uiso 1 1 calc R . .
C66 C 1.1721(7) 0.3230(7) 0.7895(6) 0.0752(17) Uani 1 1 d U A .
H66A H 1.1816 0.2922 0.7386 0.090 Uiso 1 1 calc R . .
C67 C 1.2044(7) 0.2988(7) 0.8583(6) 0.0784(18) Uani 1 1 d U . .
C68 C 1.2097(13) 0.3578(14) 0.9387(11) 0.078(2) Uani 0.558(5) 1 d PU A 1
H68A H 1.1959 0.4105 0.9497 0.093 Uiso 0.558(5) 1 calc PR A 1
C69 C 1.2378(14) 0.3303(14) 1.0012(12) 0.077(2) Uani 0.558(5) 1 d PU A 1
H69A H 1.2370 0.3635 1.0550 0.093 Uiso 0.558(5) 1 calc PR A 1
C72 C 1.2071(14) 0.2170(13) 0.8321(12) 0.083(2) Uani 0.558(5) 1 d PU A 1
H72A H 1.1942 0.1806 0.7757 0.099 Uiso 0.558(5) 1 calc PR A 1
C71 C 1.2302(13) 0.1877(14) 0.8934(11) 0.084(2) Uani 0.558(5) 1 d PU A 1
H71A H 1.2211 0.1270 0.8770 0.101 Uiso 0.558(5) 1 calc PR A 1
C71' C 1.3289(17) 0.2370(15) 0.9222(13) 0.079(3) Uani 0.442(5) 1 d PU A 2
H71B H 1.3792 0.2156 0.9256 0.095 Uiso 0.442(5) 1 calc PR A 2
C69' C 1.2128(18) 0.2776(18) 0.9884(15) 0.075(3) Uani 0.442(5) 1 d PU A 2
H69B H 1.1853 0.2834 1.0317 0.090 Uiso 0.442(5) 1 calc PR A 2
C72' C 1.2965(17) 0.2622(16) 0.8601(14) 0.079(2) Uani 0.442(5) 1 d PU A 2
H72B H 1.3268 0.2586 0.8187 0.095 Uiso 0.442(5) 1 calc PR A 2
C68' C 1.1799(18) 0.3063(18) 0.9253(15) 0.078(3) Uani 0.442(5) 1 d PU A 2
H68C H 1.1348 0.3340 0.9343 0.094 Uiso 0.442(5) 1 calc PR A 2
C70 C 1.2693(9) 0.2495(8) 0.9854(7) 0.091(2) Uani 1 1 d U . .
C73 C 0.8682(5) 0.3000(5) 0.3976(5) 0.0575(17) Uani 1 1 d U . .
H73A H 0.9257 0.2899 0.4017 0.069 Uiso 1 1 calc R . .
C74 C 0.7868(5) 0.2277(6) 0.3560(5) 0.0568(17) Uani 1 1 d U . .
H74A H 0.7906 0.1704 0.3325 0.068 Uiso 1 1 calc R . .
C75 C 0.6985(5) 0.2382(5) 0.3484(5) 0.0457(15) Uani 1 1 d U . .
C76 C 0.7013(5) 0.3272(5) 0.3859(5) 0.0483(16) Uani 1 1 d U . .
H76A H 0.6449 0.3393 0.3831 0.058 Uiso 1 1 calc R . .
C77 C 0.7854(5) 0.3966(5) 0.4265(4) 0.0426(15) Uani 1 1 d U . .
H77A H 0.7836 0.4545 0.4507 0.051 Uiso 1 1 calc R . .
C78 C 0.6092(5) 0.1646(5) 0.3080(5) 0.0470(14) Uani 1 1 d U . .
H78A H 0.5538 0.1784 0.3031 0.056 Uiso 1 1 calc R . .
C79 C 0.6019(5) 0.0777(5) 0.2775(5) 0.0496(14) Uani 1 1 d U . .
H79A H 0.6580 0.0651 0.2783 0.060 Uiso 1 1 calc R . .
C80 C 0.5142(5) 0.0011(5) 0.2429(5) 0.0518(15) Uani 1 1 d U . .
C81 C 0.5221(6) -0.0845(6) 0.2174(5) 0.0617(17) Uani 1 1 d U . .
H81A H 0.5812 -0.0908 0.2188 0.074 Uiso 1 1 calc R . .
C82 C 0.4404(6) -0.1619(6) 0.1891(6) 0.0711(18) Uani 1 1 d U . .
H82A H 0.4456 -0.2187 0.1721 0.085 Uiso 1 1 calc R . .
C83 C 0.3552(6) -0.1514(6) 0.1872(6) 0.0708(19) Uani 1 1 d U . .
H83A H 0.3017 -0.2018 0.1690 0.085 Uiso 1 1 calc R . .
C84 C 0.3455(6) -0.0672(6) 0.2118(6) 0.0649(18) Uani 1 1 d U . .
H84A H 0.2861 -0.0617 0.2100 0.078 Uiso 1 1 calc R . .
C85 C 0.4238(5) 0.0080(6) 0.2388(5) 0.0532(15) Uani 1 1 d U . .
H85A H 0.4168 0.0641 0.2546 0.064 Uiso 1 1 calc R . .
C100 C 1.1729(5) 0.2612(5) 0.4139(5) 0.0498(15) Uani 1 1 d U . .
O1W O 0.7933(6) 1.0015(6) 0.2867(6) 0.119(3) Uani 1 1 d . . .
O2W O 0.0254(18) 0.5897(11) 0.9506(9) 0.200(10) Uani 0.60 1 d PU B 1
O2W' O 0.906(3) 0.484(3) 0.012(2) 0.244(18) Uani 0.40 1 d PU C 2
O4W O 0.290(2) 0.2487(17) 0.6439(14) 0.212(14) Uani 0.40 1 d PDU . .
O3W O 0.897(3) 0.075(3) 0.494(3) 0.222(15) Uani 0.35 1 d PU . .
O5W O 0.096(2) 0.136(2) 0.553(3) 0.18(2) Uani 0.25 1 d PD . .


_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
W1 C7 2.131(8) . ?
W1 C3 2.153(7) . ?
W1 C1 2.157(7) . ?
W1 C5 2.157(8) . ?
W1 C6 2.157(8) . ?
W1 C4 2.162(8) . ?
W1 C2 2.167(8) . ?
W1 C100 2.168(9) . ?
Co1 N1 2.125(5) . ?
Co1 N1 2.125(5) 2_766 ?
Co1 N13 2.148(6) 2_766 ?
Co1 N14 2.182(6) 2_766 ?
Co1 N14 2.182(6) . ?
Co2 N2 2.111(6) . ?
Co2 N2 2.111(6) 2_866 ?
Co2 N9 2.157(7) 2_866 ?
Co2 N10 2.215(6) 2_866 ?
Co3 N3 2.094(6) 2_755 ?
Co3 N3 2.094(6) . ?
Co3 N12 2.162(5) 2_755 ?
Co3 N12 2.162(5) . ?
Co3 N11 2.165(7) . ?
Co3 N11 2.165(7) 2_755 ?
N1 C1 1.160(8) . ?
N2 C2 1.134(9) . ?
N3 C3 1.148(9) . ?
N4 C4 1.148(9) . ?
N5 C5 1.20(2) . ?
N5' C5 1.14(2) . ?
N6 C6 1.142(10) . ?
N7 C7 1.164(10) . ?
N8 C100 1.141(10) . ?
N9 C8 1.334(10) . ?
N9 C12 1.344(11) . ?
N10 C25 1.335(10) . ?
N10 C21 1.339(10) . ?
N11 C38 1.342(11) . ?
N11 C34 1.370(11) . ?
N12 C51 1.333(9) . ?
N12 C47 1.347(9) . ?
N13 C60 1.319(10) . ?
N13 C64 1.361(10) . ?
N14 C77 1.325(9) . ?
N14 C73 1.361(9) . ?
C8 C9 1.381(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(12) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(13) . ?
C10 C13 1.447(13) . ?
C11 C12 1.370(13) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.267(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.475(14) . ?
C14 H14A 0.9300 . ?
C15 C20 1.359(13) . ?
C15 C16 1.433(15) . ?
C16 C17 1.391(16) . ?
C16 H16A 0.9300 . ?
C17 C18 1.451(16) . ?
C17 H17A 0.9300 . ?
C18 C19 1.392(15) . ?
C18 H18A 0.9300 . ?
C19 C20 1.366(14) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.357(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.421(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(12) . ?
C23 C26 1.436(13) . ?
C24 C25 1.385(11) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.356(14) . ?
C26 H26A 0.9300 . ?
C27 C28 1.56(2) . ?
C27 C28' 1.64(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.39(3) . ?
C28 C33 1.42(3) . ?
C29 C30 1.36(2) . ?
C29 H29A 0.9300 . ?
C30 C31 1.44(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.28(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.43(3) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C31' C32' 1.29(3) . ?
C31' C30' 1.42(3) . ?
C31' H31B 0.9300 . ?
C32' C33' 1.39(3) . ?
C32' H32B 0.9300 . ?
C33' C28' 1.35(3) . ?
C33' H33B 0.9300 . ?
C29' C30' 1.34(3) . ?
C29' C28' 1.44(3) . ?
C29' H29B 0.9300 . ?
C30' H30B 0.9300 . ?
C34 C35 1.343(13) . ?
C34 H34A 0.9300 . ?
C35 C36 1.365(14) . ?
C35 H35A 0.9300 . ?
C36 C37 1.356(14) . ?
C36 C39 1.540(12) . ?
C37 C38 1.428(14) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.222(14) . ?
C39 H39A 0.9300 . ?
C40 C41 1.545(15) . ?
C40 H40A 0.9300 . ?
C41 C46 1.342(16) . ?
C41 C42 1.429(16) . ?
C42 C43 1.439(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.332(16) . ?
C43 H43A 0.9300 . ?
C44 C45 1.354(16) . ?
C44 H44A 0.9300 . ?
C45 C46 1.419(16) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.373(10) . ?
C47 H47A 0.9300 . ?
C48 C49 1.393(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.381(10) . ?
C49 C52 1.466(10) . ?
C50 C51 1.376(9) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.314(10) . ?
C52 H52A 0.9300 . ?
C53 C54 1.460(10) . ?
C53 H53A 0.9300 . ?
C54 C55 1.361(11) . ?
C54 C59 1.405(11) . ?
C55 C56 1.393(11) . ?
C55 H55A 0.9300 . ?
C56 C57 1.362(12) . ?
C56 H56A 0.9300 . ?
C57 C58 1.375(13) . ?
C57 H57A 0.9300 . ?
C58 C59 1.379(12) . ?
C58 H58A 0.9300 . ?
C59 H59A 0.9300 . ?
C60 C61 1.390(13) . ?
C60 H60A 0.9300 . ?
C61 C62 1.360(13) . ?
C61 H61A 0.9300 . ?
C62 C63 1.396(12) . ?
C62 C65 1.489(13) . ?
C63 C64 1.370(12) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.280(13) . ?
C65 H65A 0.9300 . ?
C66 C67 1.482(13) . ?
C66 H66A 0.9300 . ?
C67 C68' 1.29(2) . ?
C67 C72 1.31(2) . ?
C67 C68 1.40(2) . ?
C67 C72' 1.67(3) . ?
C68 C69 1.40(2) . ?
C68 H68A 0.9300 . ?
C69 C70 1.51(2) . ?
C69 H69A 0.9300 . ?
C72 C71 1.39(2) . ?
C72 H72A 0.9300 . ?
C71 C70 1.51(2) . ?
C71 H71A 0.9300 . ?
C71' C72' 1.39(3) . ?
C71' C70 1.56(3) . ?
C71' H71B 0.9300 . ?
C69' C70 1.08(3) . ?
C69' C68' 1.45(3) . ?
C69' H69B 0.9300 . ?
C72' H72B 0.9300 . ?
C68' H68C 0.9300 . ?
C73 C74 1.368(10) . ?
C73 H73A 0.9300 . ?
C74 C75 1.392(10) . ?
C74 H74A 0.9300 . ?
C75 C76 1.400(10) . ?
C75 C78 1.452(10) . ?
C76 C77 1.371(10) . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C79 1.343(10) . ?
C78 H78A 0.9300 . ?
C79 C80 1.463(10) . ?
C79 H79A 0.9300 . ?
C80 C81 1.400(11) . ?
C80 C85 1.402(11) . ?
C81 C82 1.425(11) . ?
C81 H81A 0.9300 . ?
C82 C83 1.350(12) . ?
C82 H82A 0.9300 . ?
C83 C84 1.391(13) . ?
C83 H83A 0.9300 . ?
C84 C85 1.375(11) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9300 . ?

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
C7 W1 C3 71.3(3) . . ?
C7 W1 C1 80.4(3) . . ?
C3 W1 C1 135.9(3) . . ?
C7 W1 C5 144.8(3) . . ?
C3 W1 C5 76.5(3) . . ?
C1 W1 C5 115.4(3) . . ?
C7 W1 C6 82.8(3) . . ?
C3 W1 C6 72.8(3) . . ?
C1 W1 C6 70.7(3) . . ?
C5 W1 C6 74.3(3) . . ?
C7 W1 C4 103.5(3) . . ?
C3 W1 C4 74.4(3) . . ?
C1 W1 C4 146.6(3) . . ?
C5 W1 C4 80.7(3) . . ?
C6 W1 C4 142.5(3) . . ?
C7 W1 C2 144.4(3) . . ?
C3 W1 C2 141.2(3) . . ?
C1 W1 C2 78.4(3) . . ?
C5 W1 C2 70.7(3) . . ?
C6 W1 C2 116.0(3) . . ?
C4 W1 C2 80.2(3) . . ?
C7 W1 C100 73.6(3) . . ?
C3 W1 C100 125.0(3) . . ?
C1 W1 C100 75.1(3) . . ?
C5 W1 C100 139.2(3) . . ?
C6 W1 C100 141.1(3) . . ?
C4 W1 C100 74.4(3) . . ?
C2 W1 C100 73.5(3) . . ?
N1 Co1 N1 180.0(3) . 2_766 ?
N1 Co1 N13 91.3(2) . 2_766 ?
N1 Co1 N13 88.7(2) 2_766 2_766 ?
N1 Co1 N14 89.8(2) . 2_766 ?
N1 Co1 N14 90.2(2) 2_766 2_766 ?
N13 Co1 N14 93.4(2) 2_766 2_766 ?
N1 Co1 N14 90.2(2) . . ?
N1 Co1 N14 89.8(2) 2_766 . ?
N13 Co1 N14 86.6(2) 2_766 . ?
N14 Co1 N14 180.0(5) 2_766 . ?
N2 Co2 N2 180.0(2) . 2_866 ?
N2 Co2 N9 90.5(2) . 2_866 ?
N2 Co2 N9 89.5(2) 2_866 2_866 ?
N2 Co2 N10 90.5(2) . 2_866 ?
N2 Co2 N10 89.5(2) 2_866 2_866 ?
N9 Co2 N10 85.4(2) 2_866 2_866 ?
N3 Co3 N3 180.0(5) 2_755 . ?
N3 Co3 N12 91.5(2) 2_755 2_755 ?
N3 Co3 N12 88.5(2) . 2_755 ?
N3 Co3 N12 88.5(2) 2_755 . ?
N3 Co3 N12 91.5(2) . . ?
N12 Co3 N12 180.0(3) 2_755 . ?
N3 Co3 N11 91.4(3) 2_755 . ?
N3 Co3 N11 88.6(3) . . ?
N12 Co3 N11 86.8(2) 2_755 . ?
N12 Co3 N11 93.2(2) . . ?
N3 Co3 N11 88.6(3) 2_755 2_755 ?
N3 Co3 N11 91.4(3) . 2_755 ?
N12 Co3 N11 93.2(2) 2_755 2_755 ?
N12 Co3 N11 86.8(2) . 2_755 ?
N11 Co3 N11 180.0(2) . 2_755 ?
C1 N1 Co1 172.4(6) . . ?
C2 N2 Co2 171.8(6) . . ?
C3 N3 Co3 172.2(7) . . ?
C8 N9 C12 116.4(8) . . ?
C25 N10 C21 116.6(7) . . ?
C38 N11 C34 114.9(8) . . ?
C38 N11 Co3 119.7(6) . . ?
C34 N11 Co3 124.7(6) . . ?
C51 N12 C47 114.7(6) . . ?
C51 N12 Co3 119.6(5) . . ?
C47 N12 Co3 125.2(5) . . ?
C60 N13 C64 114.9(7) . . ?
C77 N14 C73 116.0(6) . . ?
C77 N14 Co1 121.5(5) . . ?
C73 N14 Co1 122.4(5) . . ?
N1 C1 W1 175.5(6) . . ?
N2 C2 W1 174.3(7) . . ?
N3 C3 W1 175.9(7) . . ?
N4 C4 W1 177.9(8) . . ?
N5' C5 N5 35.6(13) . . ?
N5' C5 W1 161.1(16) . . ?
N5 C5 W1 163.0(12) . . ?
N6 C6 W1 176.5(7) . . ?
N7 C7 W1 175.9(7) . . ?
N9 C8 C9 122.8(8) . . ?
N9 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C8 C9 C10 121.2(9) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 114.8(9) . . ?
C11 C10 C13 120.5(9) . . ?
C9 C10 C13 124.7(10) . . ?
C12 C11 C10 121.1(9) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
N9 C12 C11 123.2(9) . . ?
N9 C12 H12A 118.4 . . ?
C11 C12 H12A 118.4 . . ?
C14 C13 C10 125.4(10) . . ?
C14 C13 H13A 117.3 . . ?
C10 C13 H13A 117.3 . . ?
C13 C14 C15 128.1(10) . . ?
C13 C14 H14A 115.9 . . ?
C15 C14 H14A 115.9 . . ?
C20 C15 C16 119.5(10) . . ?
C20 C15 C14 124.1(10) . . ?
C16 C15 C14 115.2(10) . . ?
C17 C16 C15 120.6(12) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 115.6(12) . . ?
C16 C17 H17A 122.2 . . ?
C18 C17 H17A 122.2 . . ?
C19 C18 C17 122.5(11) . . ?
C19 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
C20 C19 C18 118.2(11) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C15 C20 C19 121.9(11) . . ?
C15 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
N10 C21 C22 124.2(8) . . ?
N10 C21 H21A 117.9 . . ?
C22 C21 H21A 117.9 . . ?
C21 C22 C23 119.2(9) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C24 C23 C22 116.3(9) . . ?
C24 C23 C26 124.8(9) . . ?
C22 C23 C26 118.7(9) . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
N10 C25 C24 123.1(8) . . ?
N10 C25 H25A 118.4 . . ?
C24 C25 H25A 118.4 . . ?
C27 C26 C23 122.9(10) . . ?
C27 C26 H26A 118.5 . . ?
C23 C26 H26A 118.5 . . ?
C26 C27 C28 109.9(12) . . ?
C26 C27 C28' 145.7(12) . . ?
C28 C27 C28' 47.1(11) . . ?
C26 C27 H27A 125.1 . . ?
C28 C27 H27A 125.1 . . ?
C28' C27 H27A 82.7 . . ?
C29 C28 C33 120.1(17) . . ?
C29 C28 C27 135.6(18) . . ?
C33 C28 C27 104.4(18) . . ?
C30 C29 C28 122(2) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 117(2) . . ?
C29 C30 H30A 121.7 . . ?
C31 C30 H30A 121.7 . . ?
C32 C31 C30 123.3(19) . . ?
C32 C31 H31A 118.4 . . ?
C30 C31 H31A 118.4 . . ?
C31 C32 C33 121(2) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C28 C33 C32 117(2) . . ?
C28 C33 H33A 121.5 . . ?
C32 C33 H33A 121.5 . . ?
C32' C31' C30' 112(2) . . ?
C32' C31' H31B 124.1 . . ?
C30' C31' H31B 124.1 . . ?
C31' C32' C33' 126(2) . . ?
C31' C32' H32B 117.0 . . ?
C33' C32' H32B 117.0 . . ?
C28' C33' C32' 123(2) . . ?
C28' C33' H33B 118.7 . . ?
C32' C33' H33B 118.7 . . ?
C30' C29' C28' 120(2) . . ?
C30' C29' H29B 119.9 . . ?
C28' C29' H29B 119.9 . . ?
C29' C30' C31' 124(2) . . ?
C29' C30' H30B 118.1 . . ?
C31' C30' H30B 118.1 . . ?
C33' C28' C29' 113(2) . . ?
C33' C28' C27 132(2) . . ?
C29' C28' C27 113(2) . . ?
C35 C34 N11 124.5(10) . . ?
C35 C34 H34A 117.8 . . ?
N11 C34 H34A 117.8 . . ?
C34 C35 C36 121.2(11) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C37 C36 C35 117.0(10) . . ?
C37 C36 C39 125.7(10) . . ?
C35 C36 C39 117.3(10) . . ?
C36 C37 C38 120.4(10) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
N11 C38 C37 122.0(10) . . ?
N11 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C40 C39 C36 122.8(12) . . ?
C40 C39 H39A 118.6 . . ?
C36 C39 H39A 118.6 . . ?
C39 C40 C41 126.0(12) . . ?
C39 C40 H40A 117.0 . . ?
C41 C40 H40A 117.0 . . ?
C46 C41 C42 123.8(12) . . ?
C46 C41 C40 114.5(11) . . ?
C42 C41 C40 121.4(12) . . ?
C41 C42 C43 115.3(12) . . ?
C41 C42 H42A 122.4 . . ?
C43 C42 H42A 122.4 . . ?
C44 C43 C42 119.9(12) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 123.2(13) . . ?
C43 C44 H44A 118.4 . . ?
C45 C44 H44A 118.4 . . ?
C44 C45 C46 120.3(14) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 117.2(13) . . ?
C41 C46 H46A 121.4 . . ?
C45 C46 H46A 121.4 . . ?
N12 C47 C48 124.3(7) . . ?
N12 C47 H47A 117.8 . . ?
C48 C47 H47A 117.8 . . ?
C47 C48 C49 119.6(7) . . ?
C47 C48 H48A 120.2 . . ?
C49 C48 H48A 120.2 . . ?
C50 C49 C48 116.6(7) . . ?
C50 C49 C52 123.3(7) . . ?
C48 C49 C52 120.0(7) . . ?
C51 C50 C49 119.4(7) . . ?
C51 C50 H50A 120.3 . . ?
C49 C50 H50A 120.3 . . ?
N12 C51 C50 125.2(7) . . ?
N12 C51 H51A 117.4 . . ?
C50 C51 H51A 117.4 . . ?
C53 C52 C49 124.9(8) . . ?
C53 C52 H52A 117.5 . . ?
C49 C52 H52A 117.5 . . ?
C52 C53 C54 128.3(8) . . ?
C52 C53 H53A 115.9 . . ?
C54 C53 H53A 115.9 . . ?
C55 C54 C59 117.4(8) . . ?
C55 C54 C53 124.1(8) . . ?
C59 C54 C53 118.5(8) . . ?
C54 C55 C56 122.4(8) . . ?
C54 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
C57 C56 C55 119.1(9) . . ?
C57 C56 H56A 120.5 . . ?
C55 C56 H56A 120.5 . . ?
C56 C57 C58 120.4(9) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C59 120.1(9) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C54 120.6(9) . . ?
C58 C59 H59A 119.7 . . ?
C54 C59 H59A 119.7 . . ?
N13 C60 C61 124.5(9) . . ?
N13 C60 H60A 117.7 . . ?
C61 C60 H60A 117.7 . . ?
C62 C61 C60 120.5(9) . . ?
C62 C61 H61A 119.8 . . ?
C60 C61 H61A 119.8 . . ?
C61 C62 C63 116.2(9) . . ?
C61 C62 C65 120.0(9) . . ?
C63 C62 C65 123.8(9) . . ?
C64 C63 C62 120.0(9) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
N13 C64 C63 124.0(8) . . ?
N13 C64 H64A 118.0 . . ?
C63 C64 H64A 118.0 . . ?
C66 C65 C62 125.7(10) . . ?
C66 C65 H65A 117.1 . . ?
C62 C65 H65A 117.1 . . ?
C65 C66 C67 126.7(10) . . ?
C65 C66 H66A 116.6 . . ?
C67 C66 H66A 116.6 . . ?
C68' C67 C72 100.2(16) . . ?
C68' C67 C68 34.4(11) . . ?
C72 C67 C68 129.1(14) . . ?
C68' C67 C66 132.6(16) . . ?
C72 C67 C66 113.3(12) . . ?
C68 C67 C66 116.4(13) . . ?
C68' C67 C72' 108.5(16) . . ?
C72 C67 C72' 49.6(11) . . ?
C68 C67 C72' 110.8(13) . . ?
C66 C67 C72' 118.7(11) . . ?
C67 C68 C69 114.1(18) . . ?
C67 C68 H68A 123.0 . . ?
C69 C68 H68A 123.0 . . ?
C68 C69 C70 123.4(17) . . ?
C68 C69 H69A 118.3 . . ?
C70 C69 H69A 118.3 . . ?
C67 C72 C71 116.2(18) . . ?
C67 C72 H72A 121.9 . . ?
C71 C72 H72A 121.9 . . ?
C72 C71 C70 123.3(17) . . ?
C72 C71 H71A 118.4 . . ?
C70 C71 H71A 118.4 . . ?
C72' C71' C70 111(2) . . ?
C72' C71' H71B 124.6 . . ?
C70 C71' H71B 124.6 . . ?
C70 C69' C68' 120(2) . . ?
C70 C69' H69B 119.9 . . ?
C68' C69' H69B 119.9 . . ?
C71' C72' C67 121(2) . . ?
C71' C72' H72B 119.4 . . ?
C67 C72' H72B 119.4 . . ?
C67 C68' C69' 129(2) . . ?
C67 C68' H68C 115.4 . . ?
C69' C68' H68C 115.4 . . ?
C69' C70 C71 95.7(18) . . ?
C69' C70 C69 31.0(14) . . ?
C71 C70 C69 108.5(13) . . ?
C69' C70 C71' 129.5(18) . . ?
C71 C70 C71' 55.3(11) . . ?
C69 C70 C71' 113.4(13) . . ?
N14 C73 C74 123.2(7) . . ?
N14 C73 H73A 118.4 . . ?
C74 C73 H73A 118.4 . . ?
C73 C74 C75 121.2(8) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C74 C75 C76 114.6(7) . . ?
C74 C75 C78 124.3(7) . . ?
C76 C75 C78 121.1(6) . . ?
C77 C76 C75 121.3(7) . . ?
C77 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
N14 C77 C76 123.7(7) . . ?
N14 C77 H77A 118.2 . . ?
C76 C77 H77A 118.2 . . ?
C79 C78 C75 123.9(7) . . ?
C79 C78 H78A 118.1 . . ?
C75 C78 H78A 118.1 . . ?
C78 C79 C80 126.1(7) . . ?
C78 C79 H79A 116.9 . . ?
C80 C79 H79A 116.9 . . ?
C81 C80 C85 118.2(7) . . ?
C81 C80 C79 117.2(7) . . ?
C85 C80 C79 124.5(7) . . ?
C80 C81 C82 120.5(8) . . ?
C80 C81 H81A 119.7 . . ?
C82 C81 H81A 119.7 . . ?
C83 C82 C81 118.9(9) . . ?
C83 C82 H82A 120.5 . . ?
C81 C82 H82A 120.5 . . ?
C82 C83 C84 121.6(9) . . ?
C82 C83 H83A 119.2 . . ?
C84 C83 H83A 119.2 . . ?
C85 C84 C83 120.0(8) . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C80 120.8(8) . . ?
C84 C85 H85A 119.6 . . ?
C80 C85 H85A 119.6 . . ?
N8 C100 W1 177.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.134
