# 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 1022832'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H48 Br2 Co N4 O5 S4'
_chemical_formula_weight         1071.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.3346(9)
_cell_length_b                   12.3158(7)
_cell_length_c                   25.6212(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4270(10)
_cell_angle_gamma                90.00
_cell_volume                     4830.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5360
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      22.54

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2188
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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  'Bruker Smart Aepex 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            28741
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9476
_reflns_number_gt                6314
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0649P)²+2.1361P] 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         9476
_refine_ls_number_parameters     550
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.115
_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 0.80185(3) 0.60124(4) 0.018902(19) 0.03142(14) Uani 1 1 d . . .
Br1 Br 1.07342(4) 0.12541(4) 0.09311(2) 0.07064(19) Uani 1 1 d . . .
Br2 Br 0.44381(4) 0.94799(6) -0.09773(3) 0.0938(3) Uani 1 1 d . . .
S2 S 0.80688(10) 0.97242(11) 0.11579(6) 0.0734(4) Uani 1 1 d U . .
S1 S 1.16779(10) 0.78835(12) 0.23752(5) 0.0722(4) Uani 1 1 d . . .
S3 S 0.46187(9) 0.58706(11) 0.23767(5) 0.0591(3) Uani 1 1 d . . .
S4 S 0.81112(9) 0.43634(12) 0.21349(5) 0.0643(4) Uani 1 1 d . . .
O1 O 0.82821(17) 0.4570(2) -0.00520(10) 0.0381(6) Uani 1 1 d . . .
O2 O 0.75723(17) 0.6650(2) -0.04560(10) 0.0397(7) Uani 1 1 d . . .
O3 O 0.4069(2) 0.8116(3) 0.06132(14) 0.0670(10) Uani 1 1 d . . .
H3B H 0.3766 0.7627 0.0469 0.080 Uiso 1 1 d R . .
O4 O 0.8093(2) 0.5466(3) 0.86986(11) 0.0560(9) Uani 1 1 d . . .
H4E H 0.7956 0.5843 0.8959 0.067 Uiso 1 1 d R . .
O5 O 0.6678(3) 0.3621(4) 0.9809(2) 0.1092(17) Uani 1 1 d . . .
H5C H 0.7173 0.3931 0.9852 0.131 Uiso 1 1 d R . .
N1 N 0.9110(2) 0.6145(2) 0.06307(11) 0.0305(7) Uani 1 1 d . . .
N2 N 1.0318(2) 0.5649(3) 0.10604(11) 0.0343(7) Uani 1 1 d . . .
H2A H 1.0753 0.5256 0.1174 0.041 Uiso 1 1 calc R . .
N3 N 0.6973(2) 0.6409(2) 0.05639(11) 0.0317(7) Uani 1 1 d . . .
N4 N 0.5767(2) 0.7256(3) 0.07403(12) 0.0335(7) Uani 1 1 d . . .
H4A H 0.5319 0.7676 0.0706 0.040 Uiso 1 1 calc R . .
C1 C 1.0639(4) 0.5997(5) 0.2314(2) 0.0864(17) Uani 1 1 d U . .
H1A H 1.0267 0.5595 0.2070 0.130 Uiso 1 1 calc R . .
H1B H 1.0311 0.6223 0.2603 0.130 Uiso 1 1 calc R . .
H1C H 1.1117 0.5546 0.2441 0.130 Uiso 1 1 calc R . .
C2 C 1.0988(3) 0.6979(4) 0.20486(18) 0.0583(12) Uani 1 1 d U . .
C3 C 1.0783(3) 0.7322(3) 0.15567(15) 0.0373(9) Uani 1 1 d U . .
C4 C 1.1172(3) 0.8324(3) 0.14447(16) 0.0428(10) Uani 1 1 d U . .
H4B H 1.1086 0.8673 0.1124 0.051 Uiso 1 1 calc R . .
C5 C 1.1684(3) 0.8731(4) 0.18469(18) 0.0497(11) Uani 1 1 d U . .
C6 C 1.2217(3) 0.9757(4) 0.1873(2) 0.0654(14) Uani 1 1 d U . .
H6A H 1.2145 1.0133 0.1545 0.098 Uiso 1 1 calc R . .
H6B H 1.2822 0.9580 0.1944 0.098 Uiso 1 1 calc R . .
H6C H 1.2023 1.0214 0.2147 0.098 Uiso 1 1 calc R . .
C7 C 0.9002(4) 0.8479(5) 0.19072(19) 0.0697(15) Uani 1 1 d U . .
H7A H 0.9366 0.7846 0.1943 0.105 Uiso 1 1 calc R . .
H7B H 0.8494 0.8382 0.2103 0.105 Uiso 1 1 calc R . .
H7C H 0.9323 0.9102 0.2037 0.105 Uiso 1 1 calc R . .
C8 C 0.8729(3) 0.8647(4) 0.13444(17) 0.0485(11) Uani 1 1 d U . .
C9 C 0.8919(3) 0.8045(3) 0.09154(15) 0.0369(9) Uani 1 1 d U . .
C10 C 0.8519(3) 0.8471(3) 0.04442(17) 0.0437(10) Uani 1 1 d U . .
H10A H 0.8580 0.8151 0.0119 0.052 Uiso 1 1 calc R . .
C11 C 0.8042(3) 0.9381(4) 0.0508(2) 0.0579(11) Uani 1 1 d U . .
C12 C 0.7536(4) 1.0038(4) 0.0099(2) 0.0705(15) Uani 1 1 d U . .
H12A H 0.7601 0.9720 -0.0239 0.106 Uiso 1 1 calc R . .
H12B H 0.7755 1.0768 0.0102 0.106 Uiso 1 1 calc R . .
H12C H 0.6930 1.0044 0.0172 0.106 Uiso 1 1 calc R . .
C13 C 1.0174(3) 0.6722(3) 0.11952(14) 0.0352(9) Uani 1 1 d U . .
C14 C 0.9417(2) 0.7024(3) 0.09282(14) 0.0331(9) Uani 1 1 d U . .
C15 C 0.9662(2) 0.5322(3) 0.07219(13) 0.0288(8) Uani 1 1 d U . .
C16 C 0.9559(2) 0.4205(3) 0.05248(14) 0.0300(8) Uani 1 1 d U . .
C17 C 1.0120(3) 0.3401(3) 0.07403(15) 0.0364(9) Uani 1 1 d U . .
H17A H 1.0554 0.3589 0.0993 0.044 Uiso 1 1 calc R . .
C18 C 1.0033(3) 0.2342(3) 0.05821(16) 0.0418(10) Uani 1 1 d U . .
C19 C 0.9416(3) 0.2036(4) 0.01964(17) 0.0472(11) Uani 1 1 d U . .
H19A H 0.9377 0.1320 0.0082 0.057 Uiso 1 1 calc R . .
C20 C 0.8860(3) 0.2816(3) -0.00145(16) 0.0445(10) Uani 1 1 d U . .
H20A H 0.8447 0.2616 -0.0277 0.053 Uiso 1 1 calc R . .
C21 C 0.8891(2) 0.3899(3) 0.01498(14) 0.0324(8) Uani 1 1 d U . .
C22 C 0.5291(4) 0.4480(4) 0.1639(2) 0.0667(14) Uani 1 1 d U . .
H22A H 0.5617 0.4482 0.1330 0.100 Uiso 1 1 calc R . .
H22B H 0.4728 0.4162 0.1560 0.100 Uiso 1 1 calc R . .
H22C H 0.5601 0.4065 0.1908 0.100 Uiso 1 1 calc R . .
C23 C 0.5180(3) 0.5634(4) 0.18265(16) 0.0444(10) Uani 1 1 d U . .
C24 C 0.5474(3) 0.6576(3) 0.16288(15) 0.0373(9) Uani 1 1 d U . .
C25 C 0.5225(3) 0.7499(4) 0.19225(16) 0.0469(11) Uani 1 1 d U . .
H25A H 0.5373 0.8206 0.1837 0.056 Uiso 1 1 calc R . .
C26 C 0.4755(3) 0.7253(4) 0.23362(17) 0.0502(11) Uani 1 1 d U . .
C27 C 0.4379(4) 0.7998(5) 0.2729(2) 0.0764(16) Uani 1 1 d U . .
H27A H 0.4517 0.8737 0.2648 0.115 Uiso 1 1 calc R . .
H27B H 0.4623 0.7824 0.3073 0.115 Uiso 1 1 calc R . .
H27C H 0.3756 0.7910 0.2719 0.115 Uiso 1 1 calc R . .
C28 C 0.7408(4) 0.6438(4) 0.2253(2) 0.0681(14) Uani 1 1 d U . .
H28A H 0.7096 0.7001 0.2061 0.102 Uiso 1 1 calc R . .
H28B H 0.7960 0.6715 0.2391 0.102 Uiso 1 1 calc R . .
H28C H 0.7072 0.6199 0.2535 0.102 Uiso 1 1 calc R . .
C29 C 0.7560(3) 0.5501(4) 0.18955(17) 0.0466(11) Uani 1 1 d U . .
C30 C 0.7289(3) 0.5359(3) 0.13890(15) 0.0370(9) Uani 1 1 d U . .
C31 C 0.7539(3) 0.4321(3) 0.11941(17) 0.0447(10) Uani 1 1 d U . .
H31A H 0.7410 0.4102 0.0851 0.054 Uiso 1 1 calc R . .
C32 C 0.7978(3) 0.3691(4) 0.15481(18) 0.0534(12) Uani 1 1 d U . .
C33 C 0.8293(4) 0.2552(5) 0.1486(2) 0.0765(16) Uani 1 1 d U . .
H33A H 0.8161 0.2316 0.1133 0.115 Uiso 1 1 calc R . .
H33B H 0.8008 0.2084 0.1722 0.115 Uiso 1 1 calc R . .
H33C H 0.8913 0.2525 0.1563 0.115 Uiso 1 1 calc R . .
C34 C 0.6004(3) 0.6644(3) 0.11748(14) 0.0350(9) Uani 1 1 d U . .
C35 C 0.6762(2) 0.6129(3) 0.10681(14) 0.0332(9) Uani 1 1 d U . .
C36 C 0.6357(2) 0.7089(3) 0.03734(14) 0.0306(8) Uani 1 1 d U . .
C37 C 0.6285(2) 0.7544(3) -0.01524(14) 0.0329(9) Uani 1 1 d U . .
C38 C 0.5558(3) 0.8213(4) -0.02937(17) 0.0455(10) Uani 1 1 d U . .
H38A H 0.5163 0.8390 -0.0046 0.055 Uiso 1 1 calc R . .
C39 C 0.5434(3) 0.8603(4) -0.07956(18) 0.0512(11) Uani 1 1 d U . .
C40 C 0.6017(3) 0.8365(4) -0.11690(18) 0.0579(13) Uani 1 1 d U . .
H40A H 0.5925 0.8629 -0.1508 0.069 Uiso 1 1 calc R . .
C41 C 0.6727(3) 0.7742(4) -0.10371(16) 0.0483(11) Uani 1 1 d U . .
H41A H 0.7127 0.7611 -0.1289 0.058 Uiso 1 1 calc R . .
C42 C 0.6885(3) 0.7283(3) -0.05343(14) 0.0347(9) Uani 1 1 d U . .
C43 C 0.3568(4) 0.8518(5) 0.1015(2) 0.0807(17) Uani 1 1 d U . .
H43A H 0.3012 0.8755 0.0865 0.121 Uiso 1 1 d R . .
H43B H 0.3493 0.7956 0.1262 0.121 Uiso 1 1 d R . .
H43C H 0.3878 0.9115 0.1172 0.121 Uiso 1 1 d R . .
C44 C 0.7378(4) 0.4826(5) 0.8529(2) 0.0880(18) Uani 1 1 d U . .
H44A H 0.7529 0.4399 0.8235 0.132 Uiso 1 1 d R . .
H44B H 0.7221 0.4355 0.8807 0.132 Uiso 1 1 d R . .
H44C H 0.6892 0.5288 0.8428 0.132 Uiso 1 1 d R . .
C45 C 0.6017(5) 0.4371(6) 0.9821(3) 0.115(2) Uani 1 1 d U . .
H45A H 0.5461 0.4014 0.9772 0.172 Uiso 1 1 d R . .
H45B H 0.6049 0.4744 1.0150 0.172 Uiso 1 1 d R . .
H45C H 0.6080 0.4885 0.9544 0.172 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.918(3) . ?
Co1 O1 1.931(3) . ?
Co1 N1 1.971(3) . ?
Co1 N3 1.979(3) . ?
Br1 C18 1.907(4) . ?
Br2 C39 1.906(4) . ?
S2 C11 1.716(5) . ?
S2 C8 1.719(5) . ?
S1 C5 1.710(5) . ?
S1 C2 1.719(5) . ?
S3 C26 1.719(5) . ?
S3 C23 1.720(4) . ?
S4 C32 1.718(5) . ?
S4 C29 1.730(5) . ?
O1 C21 1.328(4) . ?
O2 C42 1.317(4) . ?
O3 C43 1.411(6) . ?
O3 H3B 0.8332 . ?
O4 C44 1.398(7) . ?
O4 H4E 0.8500 . ?
O5 C45 1.373(8) . ?
O5 H5C 0.8501 . ?
N1 C15 1.332(4) . ?
N1 C14 1.389(5) . ?
N2 C15 1.350(5) . ?
N2 C13 1.388(5) . ?
N2 H2A 0.8600 . ?
N3 C36 1.333(5) . ?
N3 C35 1.393(5) . ?
N4 C36 1.359(5) . ?
N4 C34 1.375(5) . ?
N4 H4A 0.8600 . ?
C1 C2 1.502(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.348(6) . ?
C3 C4 1.408(6) . ?
C3 C13 1.474(5) . ?
C4 C5 1.354(6) . ?
C4 H4B 0.9300 . ?
C5 C6 1.504(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.492(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.371(6) . ?
C9 C10 1.422(6) . ?
C9 C14 1.471(5) . ?
C10 C11 1.354(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.502(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.364(5) . ?
C15 C16 1.471(5) . ?
C16 C17 1.402(5) . ?
C16 C21 1.413(5) . ?
C17 C18 1.370(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(6) . ?
C19 C20 1.373(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.399(5) . ?
C20 H20A 0.9300 . ?
C22 C23 1.513(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.354(6) . ?
C24 C25 1.428(6) . ?
C24 C34 1.461(5) . ?
C25 C26 1.351(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.503(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.501(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.350(6) . ?
C30 C31 1.433(6) . ?
C30 C35 1.465(5) . ?
C31 C32 1.343(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.495(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.366(5) . ?
C36 C37 1.457(5) . ?
C37 C38 1.415(5) . ?
C37 C42 1.420(5) . ?
C38 C39 1.375(6) . ?
C38 H38A 0.9300 . ?
C39 C40 1.379(6) . ?
C40 C41 1.358(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.415(5) . ?
C41 H41A 0.9300 . ?
C43 H43A 0.9592 . ?
C43 H43B 0.9494 . ?
C43 H43C 0.9526 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9601 . ?
C45 H45A 0.9601 . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 99.87(11) . . ?
O2 Co1 N1 135.07(13) . . ?
O1 Co1 N1 94.17(11) . . ?
O2 Co1 N3 93.42(12) . . ?
O1 Co1 N3 124.97(12) . . ?
N1 Co1 N3 112.71(12) . . ?
C11 S2 C8 93.4(2) . . ?
C5 S1 C2 92.4(2) . . ?
C26 S3 C23 92.8(2) . . ?
C32 S4 C29 92.9(2) . . ?
C21 O1 Co1 127.1(2) . . ?
C42 O2 Co1 127.9(2) . . ?
C43 O3 H3B 105.3 . . ?
C44 O4 H4E 109.0 . . ?
C45 O5 H5C 110.5 . . ?
C15 N1 C14 107.8(3) . . ?
C15 N1 Co1 123.1(2) . . ?
C14 N1 Co1 128.8(2) . . ?
C15 N2 C13 108.7(3) . . ?
C15 N2 H2A 125.6 . . ?
C13 N2 H2A 125.6 . . ?
C36 N3 C35 107.2(3) . . ?
C36 N3 Co1 123.7(2) . . ?
C35 N3 Co1 128.9(2) . . ?
C36 N4 C34 108.8(3) . . ?
C36 N4 H4A 125.6 . . ?
C34 N4 H4A 125.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 127.3(4) . . ?
C3 C2 S1 110.8(4) . . ?
C1 C2 S1 121.8(4) . . ?
C2 C3 C4 112.8(4) . . ?
C2 C3 C13 122.3(4) . . ?
C4 C3 C13 124.8(4) . . ?
C5 C4 C3 113.8(4) . . ?
C5 C4 H4B 123.1 . . ?
C3 C4 H4B 123.1 . . ?
C4 C5 C6 129.3(5) . . ?
C4 C5 S1 110.2(4) . . ?
C6 C5 S1 120.4(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C7 129.7(4) . . ?
C9 C8 S2 110.2(3) . . ?
C7 C8 S2 120.1(3) . . ?
C8 C9 C10 112.3(4) . . ?
C8 C9 C14 125.4(4) . . ?
C10 C9 C14 122.1(4) . . ?
C11 C10 C9 114.3(4) . . ?
C11 C10 H10A 122.8 . . ?
C9 C10 H10A 122.8 . . ?
C10 C11 C12 128.4(5) . . ?
C10 C11 S2 109.8(4) . . ?
C12 C11 S2 121.7(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 106.1(3) . . ?
C14 C13 C3 131.9(4) . . ?
N2 C13 C3 122.0(3) . . ?
C13 C14 N1 108.2(3) . . ?
C13 C14 C9 132.0(4) . . ?
N1 C14 C9 119.7(3) . . ?
N1 C15 N2 109.1(3) . . ?
N1 C15 C16 126.7(3) . . ?
N2 C15 C16 124.0(3) . . ?
C17 C16 C21 118.9(3) . . ?
C17 C16 C15 118.3(3) . . ?
C21 C16 C15 122.7(3) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 Br1 119.3(3) . . ?
C19 C18 Br1 119.2(3) . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
C19 C20 C21 122.7(4) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
O1 C21 C20 117.8(3) . . ?
O1 C21 C16 124.3(3) . . ?
C20 C21 C16 117.9(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 129.8(4) . . ?
C24 C23 S3 110.8(3) . . ?
C22 C23 S3 119.4(3) . . ?
C23 C24 C25 112.3(4) . . ?
C23 C24 C34 124.1(4) . . ?
C25 C24 C34 123.6(4) . . ?
C26 C25 C24 114.0(4) . . ?
C26 C25 H25A 123.0 . . ?
C24 C25 H25A 123.0 . . ?
C25 C26 C27 129.3(5) . . ?
C25 C26 S3 110.0(3) . . ?
C27 C26 S3 120.7(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C28 129.5(4) . . ?
C30 C29 S4 110.6(3) . . ?
C28 C29 S4 119.8(3) . . ?
C29 C30 C31 112.1(4) . . ?
C29 C30 C35 125.7(4) . . ?
C31 C30 C35 122.1(4) . . ?
C32 C31 C30 114.5(4) . . ?
C32 C31 H31A 122.8 . . ?
C30 C31 H31A 122.8 . . ?
C31 C32 C33 128.5(5) . . ?
C31 C32 S4 109.9(3) . . ?
C33 C32 S4 121.6(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 106.2(3) . . ?
C35 C34 C24 130.8(4) . . ?
N4 C34 C24 122.9(3) . . ?
C34 C35 N3 108.5(3) . . ?
C34 C35 C30 129.4(3) . . ?
N3 C35 C30 122.0(3) . . ?
N3 C36 N4 109.2(3) . . ?
N3 C36 C37 126.4(3) . . ?
N4 C36 C37 124.3(3) . . ?
C38 C37 C42 119.2(3) . . ?
C38 C37 C36 118.4(3) . . ?
C42 C37 C36 122.2(3) . . ?
C39 C38 C37 120.3(4) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C40 121.1(4) . . ?
C38 C39 Br2 119.3(3) . . ?
C40 C39 Br2 119.6(3) . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C40 C41 C42 123.0(4) . . ?
C40 C41 H41A 118.5 . . ?
C42 C41 H41A 118.5 . . ?
O2 C42 C41 117.9(3) . . ?
O2 C42 C37 125.1(3) . . ?
C41 C42 C37 117.0(4) . . ?
O3 C43 H43A 108.9 . . ?
O3 C43 H43B 108.9 . . ?
H43A C43 H43B 110.4 . . ?
O3 C43 H43C 107.3 . . ?
H43A C43 H43C 110.2 . . ?
H43B C43 H43C 111.0 . . ?
O4 C44 H44A 109.3 . . ?
O4 C44 H44B 109.8 . . ?
H44A C44 H44B 109.5 . . ?
O4 C44 H44C 109.3 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C45 H45A 109.9 . . ?
O5 C45 H45B 110.0 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 108.6 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C21 151.8(3) . . . . ?
N1 Co1 O1 C21 14.7(3) . . . . ?
N3 Co1 O1 C21 -106.9(3) . . . . ?
O1 Co1 O2 C42 137.3(3) . . . . ?
N1 Co1 O2 C42 -116.5(3) . . . . ?
N3 Co1 O2 C42 11.0(3) . . . . ?
O2 Co1 N1 C15 -116.7(3) . . . . ?
O1 Co1 N1 C15 -8.2(3) . . . . ?
N3 Co1 N1 C15 122.6(3) . . . . ?
O2 Co1 N1 C14 68.8(4) . . . . ?
O1 Co1 N1 C14 177.3(3) . . . . ?
N3 Co1 N1 C14 -51.9(3) . . . . ?
O2 Co1 N3 C36 -11.6(3) . . . . ?
O1 Co1 N3 C36 -116.1(3) . . . . ?
N1 Co1 N3 C36 131.0(3) . . . . ?
O2 Co1 N3 C35 173.7(3) . . . . ?
O1 Co1 N3 C35 69.2(3) . . . . ?
N1 Co1 N3 C35 -43.7(3) . . . . ?
C5 S1 C2 C3 0.3(4) . . . . ?
C5 S1 C2 C1 -175.7(5) . . . . ?
C1 C2 C3 C4 174.9(5) . . . . ?
S1 C2 C3 C4 -0.9(5) . . . . ?
C1 C2 C3 C13 -1.8(8) . . . . ?
S1 C2 C3 C13 -177.6(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C13 C3 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C3 C4 C5 S1 -0.9(5) . . . . ?
C2 S1 C5 C4 0.3(4) . . . . ?
C2 S1 C5 C6 -179.2(4) . . . . ?
C11 S2 C8 C9 0.0(4) . . . . ?
C11 S2 C8 C7 -179.6(4) . . . . ?
C7 C8 C9 C10 179.2(5) . . . . ?
S2 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 C14 3.9(8) . . . . ?
S2 C8 C9 C14 -175.6(3) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C14 C9 C10 C11 176.1(4) . . . . ?
C9 C10 C11 C12 -179.9(5) . . . . ?
C9 C10 C11 S2 -0.7(5) . . . . ?
C8 S2 C11 C10 0.4(4) . . . . ?
C8 S2 C11 C12 179.7(4) . . . . ?
C15 N2 C13 C14 0.0(4) . . . . ?
C15 N2 C13 C3 -179.4(4) . . . . ?
C2 C3 C13 C14 122.8(5) . . . . ?
C4 C3 C13 C14 -53.5(7) . . . . ?
C2 C3 C13 N2 -57.9(6) . . . . ?
C4 C3 C13 N2 125.7(4) . . . . ?
N2 C13 C14 N1 -0.6(4) . . . . ?
C3 C13 C14 N1 178.7(4) . . . . ?
N2 C13 C14 C9 178.7(4) . . . . ?
C3 C13 C14 C9 -2.0(8) . . . . ?
C15 N1 C14 C13 1.0(4) . . . . ?
Co1 N1 C14 C13 176.2(3) . . . . ?
C15 N1 C14 C9 -178.4(3) . . . . ?
Co1 N1 C14 C9 -3.2(5) . . . . ?
C8 C9 C14 C13 -45.2(7) . . . . ?
C10 C9 C14 C13 140.0(5) . . . . ?
C8 C9 C14 N1 134.0(4) . . . . ?
C10 C9 C14 N1 -40.8(6) . . . . ?
C14 N1 C15 N2 -1.0(4) . . . . ?
Co1 N1 C15 N2 -176.5(2) . . . . ?
C14 N1 C15 C16 174.6(3) . . . . ?
Co1 N1 C15 C16 -0.9(5) . . . . ?
C13 N2 C15 N1 0.7(4) . . . . ?
C13 N2 C15 C16 -175.1(3) . . . . ?
N1 C15 C16 C17 -168.1(3) . . . . ?
N2 C15 C16 C17 6.9(5) . . . . ?
N1 C15 C16 C21 8.3(6) . . . . ?
N2 C15 C16 C21 -176.6(3) . . . . ?
C21 C16 C17 C18 1.4(6) . . . . ?
C15 C16 C17 C18 178.0(4) . . . . ?
C16 C17 C18 C19 2.1(6) . . . . ?
C16 C17 C18 Br1 -174.1(3) . . . . ?
C17 C18 C19 C20 -2.5(7) . . . . ?
Br1 C18 C19 C20 173.7(3) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
Co1 O1 C21 C20 167.3(3) . . . . ?
Co1 O1 C21 C16 -11.7(5) . . . . ?
C19 C20 C21 O1 -175.0(4) . . . . ?
C19 C20 C21 C16 4.1(6) . . . . ?
C17 C16 C21 O1 174.7(3) . . . . ?
C15 C16 C21 O1 -1.7(6) . . . . ?
C17 C16 C21 C20 -4.3(5) . . . . ?
C15 C16 C21 C20 179.3(3) . . . . ?
C26 S3 C23 C24 1.3(4) . . . . ?
C26 S3 C23 C22 -179.6(4) . . . . ?
C22 C23 C24 C25 179.9(5) . . . . ?
S3 C23 C24 C25 -1.2(5) . . . . ?
C22 C23 C24 C34 -1.5(8) . . . . ?
S3 C23 C24 C34 177.4(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C34 C24 C25 C26 -178.2(4) . . . . ?
C24 C25 C26 C27 -179.6(5) . . . . ?
C24 C25 C26 S3 0.6(5) . . . . ?
C23 S3 C26 C25 -1.1(4) . . . . ?
C23 S3 C26 C27 179.2(4) . . . . ?
C32 S4 C29 C30 0.0(4) . . . . ?
C32 S4 C29 C28 177.2(4) . . . . ?
C28 C29 C30 C31 -177.3(5) . . . . ?
S4 C29 C30 C31 -0.5(5) . . . . ?
C28 C29 C30 C35 -0.2(8) . . . . ?
S4 C29 C30 C35 176.6(3) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C35 C30 C31 C32 -176.3(4) . . . . ?
C30 C31 C32 C33 176.6(5) . . . . ?
C30 C31 C32 S4 -0.9(5) . . . . ?
C29 S4 C32 C31 0.5(4) . . . . ?
C29 S4 C32 C33 -177.2(4) . . . . ?
C36 N4 C34 C35 1.7(4) . . . . ?
C36 N4 C34 C24 -175.5(4) . . . . ?
C23 C24 C34 C35 -52.3(7) . . . . ?
C25 C24 C34 C35 126.1(5) . . . . ?
C23 C24 C34 N4 124.1(5) . . . . ?
C25 C24 C34 N4 -57.5(6) . . . . ?
N4 C34 C35 N3 -1.4(4) . . . . ?
C24 C34 C35 N3 175.5(4) . . . . ?
N4 C34 C35 C30 -178.5(4) . . . . ?
C24 C34 C35 C30 -1.6(7) . . . . ?
C36 N3 C35 C34 0.6(4) . . . . ?
Co1 N3 C35 C34 176.0(3) . . . . ?
C36 N3 C35 C30 178.0(3) . . . . ?
Co1 N3 C35 C30 -6.7(5) . . . . ?
C29 C30 C35 C34 -49.6(7) . . . . ?
C31 C30 C35 C34 127.2(5) . . . . ?
C29 C30 C35 N3 133.6(4) . . . . ?
C31 C30 C35 N3 -49.5(6) . . . . ?
C35 N3 C36 N4 0.4(4) . . . . ?
Co1 N3 C36 N4 -175.2(2) . . . . ?
C35 N3 C36 C37 -176.4(4) . . . . ?
Co1 N3 C36 C37 8.0(5) . . . . ?
C34 N4 C36 N3 -1.3(4) . . . . ?
C34 N4 C36 C37 175.5(3) . . . . ?
N3 C36 C37 C38 176.9(4) . . . . ?
N4 C36 C37 C38 0.5(6) . . . . ?
N3 C36 C37 C42 1.0(6) . . . . ?
N4 C36 C37 C42 -175.4(4) . . . . ?
C42 C37 C38 C39 0.2(6) . . . . ?
C36 C37 C38 C39 -175.8(4) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C37 C38 C39 Br2 178.8(3) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
Br2 C39 C40 C41 179.9(4) . . . . ?
C39 C40 C41 C42 2.5(8) . . . . ?
Co1 O2 C42 C41 174.1(3) . . . . ?
Co1 O2 C42 C37 -5.9(6) . . . . ?
C40 C41 C42 O2 176.9(4) . . . . ?
C40 C41 C42 C37 -3.1(7) . . . . ?
C38 C37 C42 O2 -178.3(4) . . . . ?
C36 C37 C42 O2 -2.4(6) . . . . ?
C38 C37 C42 C41 1.7(6) . . . . ?
C36 C37 C42 C41 177.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B O5 0.83 1.81 2.629(5) 167.1 3_666
N2 H2A O4 0.86 1.99 2.833(4) 166.1 3_766
O5 H5C O1 0.85 1.88 2.727(5) 178.1 1_556
O4 H4E O2 0.85 1.92 2.767(4) 176.2 1_556
N4 H4A O3 0.86 1.99 2.812(4) 158.8 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.488
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.072





####################################################################### 
# 
# 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 1022833'
_audit_update_record             
;
2015-02-07 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H64 Co N4 O10 P2 S4'
_chemical_formula_weight         1154.18

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1   '

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

_cell_length_a                   11.895(3)
_cell_length_b                   14.276(4)
_cell_length_c                   18.499(4)
_cell_angle_alpha                96.366(4)
_cell_angle_beta                 102.284(4)
_cell_angle_gamma                105.849(4)
_cell_volume                     2904.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3743
_cell_measurement_theta_min      2.291
_cell_measurement_theta_max      23.89

_exptl_crystal_description       blocky
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1210
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_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  'Bruker Smart Aepex 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            16257
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10157
_reflns_number_gt                6849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0922P)²+0.6641P] 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         10157
_refine_ls_number_parameters     774
_refine_ls_number_restraints     734
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 1.083(2) 0.2446(14) 0.2327(10) 0.078(2) Uani 0.699(5) 1 d PDU A 1
O3 O 1.0385(7) 0.2046(5) 0.1012(3) 0.1061(19) Uani 0.699(5) 1 d PDU A 1
C43 C 1.0322(11) 0.2062(8) 0.0249(5) 0.114(2) Uani 0.699(5) 1 d PDU A 1
H43A H 1.1122 0.2160 0.0169 0.137 Uiso 0.699(5) 1 calc PR A 1
H43B H 1.0056 0.2618 0.0112 0.137 Uiso 0.699(5) 1 calc PR A 1
C44 C 0.9506(10) 0.1163(7) -0.0233(5) 0.116(3) Uani 0.699(5) 1 d PDU A 1
H44A H 0.9644 0.1134 -0.0726 0.140 Uiso 0.699(5) 1 calc PR A 1
H44B H 0.8687 0.1153 -0.0263 0.140 Uiso 0.699(5) 1 calc PR A 1
H44C H 0.9644 0.0602 -0.0029 0.140 Uiso 0.699(5) 1 calc PR A 1
O4 O 1.2421(6) 0.2992(5) 0.1621(4) 0.0966(15) Uani 0.699(5) 1 d PDU A 1
C45 C 1.3332(10) 0.3659(8) 0.2242(6) 0.117(2) Uani 0.699(5) 1 d PDU A 1
H45A H 1.3336 0.3404 0.2707 0.141 Uiso 0.699(5) 1 calc PR A 1
H45B H 1.3221 0.4309 0.2306 0.141 Uiso 0.699(5) 1 calc PR A 1
C46 C 1.4460(13) 0.3688(11) 0.1997(9) 0.177(5) Uani 0.699(5) 1 d PDU A 1
H46A H 1.5147 0.4121 0.2373 0.212 Uiso 0.699(5) 1 calc PR A 1
H46B H 1.4420 0.3927 0.1530 0.212 Uiso 0.699(5) 1 calc PR A 1
H46C H 1.4537 0.3033 0.1930 0.212 Uiso 0.699(5) 1 calc PR A 1
O5A O 1.074(6) 0.256(4) 0.237(2) 0.078(2) Uani 0.301(5) 1 d PDU A 2
O3A O 1.1387(14) 0.2463(10) 0.0987(6) 0.096(2) Uani 0.301(5) 1 d PDU A 2
C43A C 1.0093(17) 0.2198(17) 0.0722(18) 0.109(3) Uani 0.301(5) 1 d PDU A 2
H43C H 0.9781 0.2584 0.0376 0.130 Uiso 0.301(5) 1 calc PR A 2
H43D H 0.9633 0.2040 0.1091 0.130 Uiso 0.301(5) 1 calc PR A 2
C44A C 1.051(2) 0.1407(18) 0.0398(14) 0.112(4) Uani 0.301(5) 1 d PDU A 2
H44D H 0.9887 0.0985 -0.0019 0.135 Uiso 0.301(5) 1 calc PR A 2
H44E H 1.0712 0.1025 0.0774 0.135 Uiso 0.301(5) 1 calc PR A 2
H44F H 1.1218 0.1696 0.0228 0.135 Uiso 0.301(5) 1 calc PR A 2
O4A O 1.2580(10) 0.3372(13) 0.2048(11) 0.114(3) Uani 0.301(5) 1 d PDU A 2
C45A C 1.3618(15) 0.3110(17) 0.2322(15) 0.111(3) Uani 0.301(5) 1 d PDU A 2
H45C H 1.3532 0.2614 0.1901 0.134 Uiso 0.301(5) 1 d PR A 2
H45D H 1.3478 0.2754 0.2722 0.134 Uiso 0.301(5) 1 d PR A 2
C46A C 1.4890(18) 0.3695(18) 0.2486(15) 0.116(5) Uani 0.301(5) 1 d PDU A 2
H46D H 1.5388 0.3272 0.2577 0.139 Uiso 0.301(5) 1 calc PR A 2
H46E H 1.5082 0.4197 0.2923 0.139 Uiso 0.301(5) 1 calc PR A 2
H46F H 1.5034 0.4003 0.2064 0.139 Uiso 0.301(5) 1 calc PR A 2
O6 O 0.7348(8) 1.2185(5) 0.1904(4) 0.114(3) Uani 0.714(6) 1 d PDU B 1
O7 O 0.5358(5) 1.1108(6) 0.0967(5) 0.0869(15) Uani 0.714(6) 1 d PDU B 1
C47 C 0.4771(8) 1.0824(8) 0.1541(5) 0.106(2) Uani 0.714(6) 1 d PDU B 1
H47A H 0.4979 1.1390 0.1940 0.128 Uiso 0.714(6) 1 calc PR B 1
H47B H 0.5059 1.0315 0.1753 0.128 Uiso 0.714(6) 1 calc PR B 1
C48 C 0.3374(8) 1.0426(10) 0.1231(5) 0.123(3) Uani 0.714(6) 1 d PDU B 1
H48A H 0.2999 1.0442 0.1641 0.147 Uiso 0.714(6) 1 calc PR B 1
H48B H 0.3148 0.9757 0.0968 0.147 Uiso 0.714(6) 1 calc PR B 1
H48C H 0.3114 1.0832 0.0892 0.147 Uiso 0.714(6) 1 calc PR B 1
O8 O 0.6933(7) 1.1770(5) 0.0475(4) 0.111(2) Uani 0.714(6) 1 d PDU B 1
C49 C 0.7118(12) 1.2855(7) 0.0463(6) 0.134(3) Uani 0.714(6) 1 d PDU B 1
H49A H 0.7963 1.3245 0.0642 0.160 Uiso 0.714(6) 1 calc PR B 1
H49B H 0.6643 1.3121 0.0747 0.160 Uiso 0.714(6) 1 calc PR B 1
C50 C 0.6639(11) 1.2770(9) -0.0390(6) 0.162(4) Uani 0.714(6) 1 d PDU B 1
H50A H 0.6624 1.3408 -0.0502 0.194 Uiso 0.714(6) 1 calc PR B 1
H50B H 0.5836 1.2313 -0.0554 0.194 Uiso 0.714(6) 1 calc PR B 1
H50C H 0.7158 1.2535 -0.0647 0.194 Uiso 0.714(6) 1 calc PR B 1
O6A O 0.6928(19) 1.1817(13) 0.2070(7) 0.093(4) Uani 0.286(6) 1 d PDU B 2
O7A O 0.5320(10) 1.0843(15) 0.1066(14) 0.0869(15) Uani 0.286(6) 1 d PDU B 2
C47A C 0.432(2) 1.0164(14) 0.1293(14) 0.108(4) Uani 0.286(6) 1 d PDU B 2
H47C H 0.4533 0.9980 0.1782 0.129 Uiso 0.286(6) 1 calc PR B 2
H47D H 0.3784 0.9614 0.0909 0.129 Uiso 0.286(6) 1 calc PR B 2
C48A C 0.405(3) 1.1153(16) 0.1288(13) 0.106(5) Uani 0.286(6) 1 d PDU B 2
H48D H 0.3385 1.1139 0.1505 0.128 Uiso 0.286(6) 1 calc PR B 2
H48E H 0.3855 1.1261 0.0780 0.128 Uiso 0.286(6) 1 calc PR B 2
H48F H 0.4753 1.1680 0.1577 0.128 Uiso 0.286(6) 1 calc PR B 2
O8A O 0.7307(15) 1.2018(14) 0.0701(9) 0.106(3) Uani 0.286(6) 1 d PDU B 2
C49A C 0.654(2) 1.2470(15) 0.0215(16) 0.115(3) Uani 0.286(6) 1 d PDU B 2
H49C H 0.5778 1.2370 0.0357 0.138 Uiso 0.286(6) 1 calc PR B 2
H49D H 0.6355 1.2141 -0.0302 0.138 Uiso 0.286(6) 1 calc PR B 2
C50A C 0.712(3) 1.3563(16) 0.0267(17) 0.137(6) Uani 0.286(6) 1 d PDU B 2
H50D H 0.7917 1.3761 0.0597 0.165 Uiso 0.286(6) 1 calc PR B 2
H50E H 0.6644 1.3925 0.0462 0.165 Uiso 0.286(6) 1 calc PR B 2
H50F H 0.7169 1.3699 -0.0223 0.165 Uiso 0.286(6) 1 calc PR B 2
Co1 Co 0.95327(5) 0.75047(3) 0.18727(3) 0.04542(18) Uani 1 1 d . . .
P1 P 1.11694(14) 0.29161(9) 0.17259(8) 0.0714(4) Uani 1 1 d D . .
P2 P 0.67432(14) 1.13985(11) 0.12483(9) 0.0858(5) Uani 1 1 d D . .
S3 S 0.66658(10) 0.51600(9) 0.50077(7) 0.0622(3) Uani 1 1 d . . .
S4 S 0.85716(17) 0.92369(10) 0.40888(9) 0.0942(5) Uani 1 1 d . . .
S1 S 1.43097(11) 1.26688(9) 0.42988(7) 0.0739(4) Uani 1 1 d . . .
S2 S 1.38761(12) 0.80956(10) 0.38397(8) 0.0832(4) Uani 1 1 d . . .
O2 O 1.0081(3) 0.66374(19) 0.12690(15) 0.0563(7) Uani 1 1 d . . .
O1 O 0.8242(3) 0.77974(19) 0.12247(16) 0.0629(8) Uani 1 1 d . . .
O9 O 0.8515(4) 0.3254(2) 0.31674(19) 0.0813(10) Uani 1 1 d . . .
H9B H 0.8428 0.2945 0.2729 0.098 Uiso 1 1 d R . .
O10 O 0.6612(12) 0.5951(9) 0.0402(8) 0.360(8) Uani 1 1 d . . .
H10D H 0.7125 0.6521 0.0571 0.432 Uiso 1 1 d R . .
N3 N 0.9107(3) 0.6546(2) 0.25342(16) 0.0426(7) Uani 1 1 d . . .
N4 N 0.8827(3) 0.5167(2) 0.29828(16) 0.0428(7) Uani 1 1 d . . .
H4A H 0.8829 0.4578 0.3043 0.051 Uiso 1 1 calc R . .
N1 N 1.0412(3) 0.8917(2) 0.23146(17) 0.0416(7) Uani 1 1 d . . .
N2 N 1.0744(3) 1.0526(2) 0.25379(17) 0.0438(7) Uani 1 1 d . . .
H2A H 1.0633 1.1096 0.2526 0.053 Uiso 1 1 calc R . .
C22 C 0.5995(5) 0.6075(4) 0.3804(3) 0.0834(16) Uani 1 1 d . . .
H22A H 0.6237 0.6287 0.3370 0.125 Uiso 1 1 calc R . .
H22B H 0.5982 0.6635 0.4137 0.125 Uiso 1 1 calc R . .
H22C H 0.5203 0.5601 0.3648 0.125 Uiso 1 1 calc R . .
C23 C 0.6876(4) 0.5608(3) 0.4205(2) 0.0542(10) Uani 1 1 d . . .
C24 C 0.7867(3) 0.5451(3) 0.4024(2) 0.0440(9) Uani 1 1 d . . .
C25 C 0.8435(4) 0.4946(3) 0.4542(2) 0.0519(10) Uani 1 1 d . . .
H25A H 0.9116 0.4769 0.4495 0.062 Uiso 1 1 calc R . .
C26 C 0.7899(4) 0.4748(3) 0.5104(2) 0.0559(11) Uani 1 1 d . . .
C27 C 0.8252(5) 0.4234(4) 0.5750(3) 0.0847(16) Uani 1 1 d . . .
H27A H 0.8963 0.4055 0.5716 0.127 Uiso 1 1 calc R . .
H27B H 0.7603 0.3649 0.5727 0.127 Uiso 1 1 calc R . .
H27C H 0.8414 0.4673 0.6218 0.127 Uiso 1 1 calc R . .
C28 C 1.0052(5) 0.8065(4) 0.4539(3) 0.0908(17) Uani 1 1 d . . .
H28A H 1.0148 0.7432 0.4388 0.136 Uiso 1 1 calc R . .
H28B H 0.9910 0.8105 0.5032 0.136 Uiso 1 1 calc R . .
H28C H 1.0772 0.8580 0.4547 0.136 Uiso 1 1 calc R . .
C29 C 0.9001(4) 0.8188(3) 0.3993(3) 0.0635(12) Uani 1 1 d . . .
C30 C 0.8314(4) 0.7555(3) 0.3348(2) 0.0512(10) Uani 1 1 d . . .
C31 C 0.7448(5) 0.7935(3) 0.2937(3) 0.0670(13) Uani 1 1 d . . .
H31A H 0.6919 0.7599 0.2478 0.080 Uiso 1 1 calc R . .
C32 C 0.7456(5) 0.8828(4) 0.3269(3) 0.0808(16) Uani 1 1 d . . .
C33 C 0.6654(7) 0.9442(5) 0.3008(4) 0.120(3) Uani 1 1 d . . .
H33A H 0.6084 0.9098 0.2541 0.181 Uiso 1 1 calc R . .
H33B H 0.7139 1.0066 0.2937 0.181 Uiso 1 1 calc R . .
H33C H 0.6228 0.9552 0.3379 0.181 Uiso 1 1 calc R . .
C34 C 0.8353(3) 0.5761(3) 0.3392(2) 0.0433(9) Uani 1 1 d . . .
C35 C 0.8535(4) 0.6624(3) 0.3103(2) 0.0460(9) Uani 1 1 d . . .
C36 C 0.9289(3) 0.5657(3) 0.2472(2) 0.0412(8) Uani 1 1 d . . .
C37 C 0.9915(3) 0.5281(3) 0.1964(2) 0.0417(8) Uani 1 1 d . A .
C42 C 1.0270(4) 0.5802(3) 0.1390(2) 0.0459(9) Uani 1 1 d . . .
C41 C 1.0865(4) 0.5377(3) 0.0937(2) 0.0604(11) Uani 1 1 d . A .
H41A H 1.1085 0.5693 0.0552 0.073 Uiso 1 1 calc R . .
C40 C 1.1143(4) 0.4524(3) 0.1025(3) 0.0638(12) Uani 1 1 d . . .
H40A H 1.1544 0.4275 0.0708 0.077 Uiso 1 1 calc R A .
C39 C 1.0820(4) 0.4023(3) 0.1598(2) 0.0526(10) Uani 1 1 d . A .
C38 C 1.0208(4) 0.4413(3) 0.2047(2) 0.0468(9) Uani 1 1 d . . .
H38A H 0.9981 0.4080 0.2422 0.056 Uiso 1 1 calc R A .
C7 C 1.3110(5) 0.9593(4) 0.4476(3) 0.0800(15) Uani 1 1 d . . .
H7A H 1.2585 0.9989 0.4353 0.120 Uiso 1 1 calc R . .
H7B H 1.3928 1.0016 0.4669 0.120 Uiso 1 1 calc R . .
H7C H 1.2874 0.9221 0.4849 0.120 Uiso 1 1 calc R . .
C8 C 1.3023(4) 0.8897(3) 0.3784(3) 0.0602(12) Uani 1 1 d . . .
C9 C 1.2349(3) 0.8777(3) 0.3060(2) 0.0501(10) Uani 1 1 d . . .
C10 C 1.2502(4) 0.8013(3) 0.2573(3) 0.0644(12) Uani 1 1 d . . .
H10A H 1.2088 0.7826 0.2068 0.077 Uiso 1 1 calc R . .
C11 C 1.3305(5) 0.7575(4) 0.2904(3) 0.0802(15) Uani 1 1 d . . .
C12 C 1.3661(6) 0.6735(5) 0.2553(4) 0.125(3) Uani 1 1 d . . .
H12A H 1.3246 0.6548 0.2029 0.187 Uiso 1 1 calc R . .
H12B H 1.3448 0.6180 0.2800 0.187 Uiso 1 1 calc R . .
H12C H 1.4518 0.6942 0.2606 0.187 Uiso 1 1 calc R . .
C1 C 1.1816(4) 1.2126(4) 0.4124(3) 0.0774(15) Uani 1 1 d . . .
H1A H 1.1076 1.1640 0.3840 0.116 Uiso 1 1 calc R . .
H1B H 1.1792 1.2773 0.4038 0.116 Uiso 1 1 calc R . .
H1C H 1.1912 1.2103 0.4650 0.116 Uiso 1 1 calc R . .
C2 C 1.2853(4) 1.1914(3) 0.3881(2) 0.0559(11) Uani 1 1 d . . .
C3 C 1.2855(3) 1.1156(3) 0.3377(2) 0.0445(9) Uani 1 1 d . . .
C4 C 1.4046(4) 1.1168(3) 0.3335(2) 0.0543(10) Uani 1 1 d . . .
H4B H 1.4202 1.0689 0.3021 0.065 Uiso 1 1 calc R . .
C5 C 1.4922(4) 1.1946(3) 0.3797(3) 0.0620(12) Uani 1 1 d . . .
C6 C 1.6259(4) 1.2204(4) 0.3894(3) 0.0898(17) Uani 1 1 d . . .
H6B H 1.6432 1.1718 0.3570 0.135 Uiso 1 1 calc R . .
H6C H 1.6647 1.2216 0.4407 0.135 Uiso 1 1 calc R . .
H6D H 1.6554 1.2844 0.3766 0.135 Uiso 1 1 calc R . .
C14 C 1.1553(3) 0.9354(3) 0.2801(2) 0.0438(9) Uani 1 1 d . . .
C13 C 1.1773(3) 1.0362(3) 0.2936(2) 0.0444(9) Uani 1 1 d . . .
C15 C 0.9937(3) 0.9649(2) 0.21698(19) 0.0404(8) Uani 1 1 d . . .
C16 C 0.8742(3) 0.9548(3) 0.1691(2) 0.0431(9) Uani 1 1 d . B .
C21 C 0.7984(3) 0.8631(3) 0.1235(2) 0.0491(10) Uani 1 1 d . . .
C20 C 0.6876(4) 0.8625(3) 0.0771(3) 0.0678(13) Uani 1 1 d . B .
H20A H 0.6377 0.8037 0.0459 0.081 Uiso 1 1 calc R . .
C19 C 0.6511(4) 0.9439(3) 0.0761(2) 0.0654(12) Uani 1 1 d . . .
H19A H 0.5777 0.9405 0.0441 0.078 Uiso 1 1 calc R B .
C18 C 0.7230(4) 1.0335(3) 0.1228(2) 0.0543(10) Uani 1 1 d . B .
C17 C 0.8332(4) 1.0376(3) 0.1678(2) 0.0496(10) Uani 1 1 d . . .
H17A H 0.8819 1.0974 0.1983 0.059 Uiso 1 1 calc R B .
C51 C 0.9189(5) 0.2829(5) 0.3609(4) 0.104(2) Uani 1 1 d . . .
H51A H 0.8803 0.2127 0.3520 0.124 Uiso 1 1 d R . .
H51B H 0.9973 0.2958 0.3512 0.124 Uiso 1 1 d R . .
H51C H 0.9272 0.3102 0.4123 0.124 Uiso 1 1 d R . .
C52 C 0.619(2) 0.555(2) 0.0956(13) 0.47(2) Uani 1 1 d . . .
H52D H 0.5612 0.4911 0.0756 0.700 Uiso 1 1 d R . .
H52A H 0.6837 0.5497 0.1342 0.700 Uiso 1 1 d R . .
H52B H 0.5801 0.5986 0.1166 0.700 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 P1 1.436(7) . ?
O3 C43 1.401(9) . ?
O3 P1 1.623(6) . ?
C43 C44 1.444(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O4 C45 1.438(9) . ?
O4 P1 1.518(5) . ?
C45 C46 1.497(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O5A P1 1.485(12) . ?
O3A C43A 1.440(13) . ?
O3A P1 1.550(9) . ?
C43A C44A 1.473(13) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
O4A C45A 1.397(12) . ?
O4A P1 1.577(11) . ?
C45A C46A 1.462(13) . ?
C45A H45C 0.9601 . ?
C45A H45D 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
O6 P2 1.461(5) . ?
O7 C47 1.425(10) . ?
O7 P2 1.541(6) . ?
C47 C48 1.556(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O8 C49 1.506(9) . ?
O8 P2 1.618(6) . ?
C49 C50 1.539(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O6A P2 1.516(11) . ?
O7A C47A 1.483(13) . ?
O7A P2 1.604(11) . ?
C47A C48A 1.532(13) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
O8A C49A 1.473(12) . ?
O8A P2 1.556(11) . ?
C49A C50A 1.507(13) . ?
C49A H49C 0.9700 . ?
C49A H49D 0.9700 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
Co1 O1 1.910(3) . ?
Co1 O2 1.911(3) . ?
Co1 N3 1.971(3) . ?
Co1 N1 1.986(3) . ?
P1 C39 1.768(4) . ?
P2 C18 1.765(4) . ?
S3 C26 1.706(5) . ?
S3 C23 1.720(4) . ?
S4 C32 1.710(6) . ?
S4 C29 1.713(5) . ?
S1 C5 1.716(5) . ?
S1 C2 1.728(4) . ?
S2 C11 1.717(6) . ?
S2 C8 1.722(5) . ?
O2 C42 1.307(4) . ?
O1 C21 1.306(4) . ?
O9 C51 1.333(6) . ?
O9 H9B 0.8499 . ?
O10 C52 1.35(2) . ?
O10 H10D 0.8500 . ?
N3 C36 1.341(4) . ?
N3 C35 1.379(5) . ?
N4 C36 1.357(5) . ?
N4 C34 1.383(5) . ?
N4 H4A 0.8600 . ?
N1 C15 1.344(4) . ?
N1 C14 1.391(5) . ?
N2 C15 1.352(4) . ?
N2 C13 1.382(5) . ?
N2 H2A 0.8600 . ?
C22 C23 1.501(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.360(6) . ?
C24 C25 1.427(5) . ?
C24 C34 1.468(5) . ?
C25 C26 1.349(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.514(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.495(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.360(6) . ?
C30 C31 1.413(6) . ?
C30 C35 1.466(5) . ?
C31 C32 1.350(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.505(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.379(5) . ?
C36 C37 1.459(5) . ?
C37 C38 1.391(5) . ?
C37 C42 1.434(5) . ?
C42 C41 1.395(6) . ?
C41 C40 1.363(6) . ?
C41 H41A 0.9300 . ?
C40 C39 1.405(6) . ?
C40 H40A 0.9300 . ?
C39 C38 1.379(5) . ?
C38 H38A 0.9300 . ?
C7 C8 1.498(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.371(6) . ?
C9 C10 1.412(6) . ?
C9 C14 1.458(5) . ?
C10 C11 1.356(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.503(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1 C2 1.491(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.350(5) . ?
C3 C4 1.431(6) . ?
C3 C13 1.468(5) . ?
C4 C5 1.353(6) . ?
C4 H4B 0.9300 . ?
C5 C6 1.496(6) . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 H6D 0.9600 . ?
C14 C13 1.374(5) . ?
C15 C16 1.467(5) . ?
C16 C17 1.398(5) . ?
C16 C21 1.422(5) . ?
C21 C20 1.409(6) . ?
C20 C19 1.347(6) . ?
C20 H20A 0.9300 . ?
C19 C18 1.400(6) . ?
C19 H19A 0.9300 . ?
C18 C17 1.378(5) . ?
C17 H17A 0.9300 . ?
C51 H51A 0.9601 . ?
C51 H51B 0.9599 . ?
C51 H51C 0.9600 . ?
C52 H52D 0.9600 . ?
C52 H52A 0.9601 . ?
C52 H52B 0.9601 . ?

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
C43 O3 P1 127.8(6) . . ?
O3 C43 C44 112.6(8) . . ?
O3 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
O3 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O4 P1 110.4(7) . . ?
O4 C45 C46 101.5(9) . . ?
O4 C45 H45A 111.5 . . ?
C46 C45 H45A 111.5 . . ?
O4 C45 H45B 111.5 . . ?
C46 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43A O3A P1 83.8(14) . . ?
O3A C43A C44A 70.6(14) . . ?
O3A C43A H43C 116.6 . . ?
C44A C43A H43C 116.6 . . ?
O3A C43A H43D 116.6 . . ?
C44A C43A H43D 116.6 . . ?
H43C C43A H43D 113.6 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45A O4A P1 141.9(16) . . ?
O4A C45A C46A 130(2) . . ?
O4A C45A H45C 98.3 . . ?
C46A C45A H45C 102.9 . . ?
O4A C45A H45D 107.1 . . ?
C46A C45A H45D 110.2 . . ?
H45C C45A H45D 105.3 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C47 O7 P2 112.1(6) . . ?
O7 C47 C48 111.7(7) . . ?
O7 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
O7 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O8 P2 116.6(7) . . ?
O8 C49 C50 97.8(8) . . ?
O8 C49 H49A 112.2 . . ?
C50 C49 H49A 112.2 . . ?
O8 C49 H49B 112.2 . . ?
C50 C49 H49B 112.2 . . ?
H49A C49 H49B 109.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47A O7A P2 147.1(18) . . ?
O7A C47A C48A 73.1(17) . . ?
O7A C47A H47C 116.2 . . ?
C48A C47A H47C 116.2 . . ?
O7A C47A H47D 116.2 . . ?
C48A C47A H47D 116.2 . . ?
H47C C47A H47D 113.2 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C49A O8A P2 117.5(16) . . ?
O8A C49A C50A 112.6(19) . . ?
O8A C49A H49C 109.1 . . ?
C50A C49A H49C 109.1 . . ?
O8A C49A H49D 109.1 . . ?
C50A C49A H49D 109.1 . . ?
H49C C49A H49D 107.8 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O1 Co1 O2 107.31(13) . . ?
O1 Co1 N3 117.62(13) . . ?
O2 Co1 N3 93.37(11) . . ?
O1 Co1 N1 93.85(11) . . ?
O2 Co1 N1 126.07(13) . . ?
N3 Co1 N1 119.93(12) . . ?
O5 P1 O5A 9(3) . . ?
O5 P1 O4 117.5(11) . . ?
O5A P1 O4 124(3) . . ?
O5 P1 O3A 129.6(9) . . ?
O5A P1 O3A 138(2) . . ?
O4 P1 O3A 57.0(6) . . ?
O5 P1 O4A 101.7(14) . . ?
O5A P1 O4A 104(3) . . ?
O4 P1 O4A 32.2(7) . . ?
O3A P1 O4A 88.9(9) . . ?
O5 P1 O3 99.9(10) . . ?
O5A P1 O3 104(2) . . ?
O4 P1 O3 98.5(4) . . ?
O3A P1 O3 44.0(6) . . ?
O4A P1 O3 130.4(8) . . ?
O5 P1 C39 117.9(7) . . ?
O5A P1 C39 108.9(19) . . ?
O4 P1 C39 110.5(3) . . ?
O3A P1 C39 108.7(5) . . ?
O4A P1 C39 98.5(7) . . ?
O3 P1 C39 109.7(3) . . ?
O6 P2 O6A 29.5(7) . . ?
O6 P2 O7 118.4(5) . . ?
O6A P2 O7 101.0(9) . . ?
O6 P2 O8A 93.6(8) . . ?
O6A P2 O8A 122.8(10) . . ?
O7 P2 O8A 108.2(7) . . ?
O6 P2 O7A 121.0(10) . . ?
O6A P2 O7A 97.5(13) . . ?
O7 P2 O7A 15.7(8) . . ?
O8A P2 O7A 121.8(10) . . ?
O6 P2 O8 111.9(4) . . ?
O6A P2 O8 139.9(7) . . ?
O7 P2 O8 92.2(4) . . ?
O8A P2 O8 19.7(7) . . ?
O7A P2 O8 104.0(9) . . ?
O6 P2 C18 116.4(3) . . ?
O6A P2 C18 106.6(7) . . ?
O7 P2 C18 110.7(3) . . ?
O8A P2 C18 107.2(8) . . ?
O7A P2 C18 97.5(8) . . ?
O8 P2 C18 103.6(3) . . ?
C26 S3 C23 92.9(2) . . ?
C32 S4 C29 92.8(2) . . ?
C5 S1 C2 92.5(2) . . ?
C11 S2 C8 93.0(2) . . ?
C42 O2 Co1 128.9(2) . . ?
C21 O1 Co1 128.8(2) . . ?
C51 O9 H9B 103.1 . . ?
C52 O10 H10D 111.2 . . ?
C36 N3 C35 107.9(3) . . ?
C36 N3 Co1 124.0(3) . . ?
C35 N3 Co1 128.0(2) . . ?
C36 N4 C34 109.4(3) . . ?
C36 N4 H4A 125.3 . . ?
C34 N4 H4A 125.3 . . ?
C15 N1 C14 107.0(3) . . ?
C15 N1 Co1 122.5(2) . . ?
C14 N1 Co1 130.5(2) . . ?
C15 N2 C13 109.2(3) . . ?
C15 N2 H2A 125.4 . . ?
C13 N2 H2A 125.4 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C22 129.5(4) . . ?
C24 C23 S3 110.9(3) . . ?
C22 C23 S3 119.6(3) . . ?
C23 C24 C25 111.6(4) . . ?
C23 C24 C34 126.5(4) . . ?
C25 C24 C34 121.9(4) . . ?
C26 C25 C24 114.3(4) . . ?
C26 C25 H25A 122.9 . . ?
C24 C25 H25A 122.9 . . ?
C25 C26 C27 128.8(4) . . ?
C25 C26 S3 110.3(3) . . ?
C27 C26 S3 120.9(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C28 127.1(4) . . ?
C30 C29 S4 110.7(4) . . ?
C28 C29 S4 122.1(4) . . ?
C29 C30 C31 112.2(4) . . ?
C29 C30 C35 122.2(4) . . ?
C31 C30 C35 125.4(4) . . ?
C32 C31 C30 114.1(5) . . ?
C32 C31 H31A 122.9 . . ?
C30 C31 H31A 122.9 . . ?
C31 C32 C33 128.9(6) . . ?
C31 C32 S4 110.1(4) . . ?
C33 C32 S4 121.0(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 105.3(3) . . ?
C35 C34 C24 133.1(4) . . ?
N4 C34 C24 121.5(3) . . ?
N3 C35 C34 108.9(3) . . ?
N3 C35 C30 120.4(3) . . ?
C34 C35 C30 130.5(4) . . ?
N3 C36 N4 108.5(3) . . ?
N3 C36 C37 126.4(3) . . ?
N4 C36 C37 125.0(3) . . ?
C38 C37 C42 118.7(3) . . ?
C38 C37 C36 119.8(3) . . ?
C42 C37 C36 121.5(3) . . ?
O2 C42 C41 118.6(3) . . ?
O2 C42 C37 124.7(4) . . ?
C41 C42 C37 116.7(3) . . ?
C40 C41 C42 123.8(4) . . ?
C40 C41 H41A 118.1 . . ?
C42 C41 H41A 118.1 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C38 C39 C40 118.0(4) . . ?
C38 C39 P1 121.4(3) . . ?
C40 C39 P1 120.6(3) . . ?
C39 C38 C37 123.2(4) . . ?
C39 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C7 130.2(4) . . ?
C9 C8 S2 110.3(4) . . ?
C7 C8 S2 119.5(3) . . ?
C8 C9 C10 112.3(4) . . ?
C8 C9 C14 125.4(4) . . ?
C10 C9 C14 122.3(4) . . ?
C11 C10 C9 114.4(4) . . ?
C11 C10 H10A 122.8 . . ?
C9 C10 H10A 122.8 . . ?
C10 C11 C12 128.0(5) . . ?
C10 C11 S2 110.0(4) . . ?
C12 C11 S2 122.0(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 129.3(4) . . ?
C3 C2 S1 110.7(3) . . ?
C1 C2 S1 120.0(3) . . ?
C2 C3 C4 112.8(3) . . ?
C2 C3 C13 124.9(4) . . ?
C4 C3 C13 122.1(4) . . ?
C5 C4 C3 113.2(4) . . ?
C5 C4 H4B 123.4 . . ?
C3 C4 H4B 123.4 . . ?
C4 C5 C6 128.0(5) . . ?
C4 C5 S1 110.7(3) . . ?
C6 C5 S1 121.2(3) . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
H6B C6 H6D 109.5 . . ?
H6C C6 H6D 109.5 . . ?
C13 C14 N1 108.9(3) . . ?
C13 C14 C9 129.1(3) . . ?
N1 C14 C9 122.0(3) . . ?
C14 C13 N2 105.7(3) . . ?
C14 C13 C3 130.4(3) . . ?
N2 C13 C3 123.8(3) . . ?
N1 C15 N2 109.2(3) . . ?
N1 C15 C16 126.9(3) . . ?
N2 C15 C16 123.8(3) . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 119.2(3) . . ?
C21 C16 C15 122.0(3) . . ?
O1 C21 C20 118.1(3) . . ?
O1 C21 C16 124.5(3) . . ?
C20 C21 C16 117.4(4) . . ?
C19 C20 C21 122.6(4) . . ?
C19 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 P2 120.2(3) . . ?
C19 C18 P2 121.1(3) . . ?
C18 C17 C16 122.0(4) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
O9 C51 H51A 109.9 . . ?
O9 C51 H51B 110.3 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 108.3 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52D 110.1 . . ?
O10 C52 H52A 110.8 . . ?
H52D C52 H52A 109.5 . . ?
O10 C52 H52B 107.5 . . ?
H52D C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.060



