# 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 1033263'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Co3 N16 O6'
_chemical_formula_sum            'C36 H40 Co3 N16 O6'
_chemical_formula_weight         969.63

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'

_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                   10.290(4)
_cell_length_b                   18.442(7)
_cell_length_c                   22.634(9)
_cell_angle_alpha                71.323(5)
_cell_angle_beta                 89.960(5)
_cell_angle_gamma                83.263(5)
_cell_volume                     4038(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    27114
_cell_measurement_theta_min      0.95
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Needle
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.857
_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            27114
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13847
_reflns_number_gt                9774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.1578P)²+65.3324P] 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         13847
_refine_ls_number_parameters     1100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1254
_refine_ls_wR_factor_ref         0.3456
_refine_ls_wR_factor_gt          0.3310
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Co1A Co 0.82470(16) 0.68225(9) 0.45656(7) 0.0328(4) Uani 1 1 d . . .
Co1B Co 0.32533(15) 0.68300(9) -0.04834(7) 0.0312(4) Uani 1 1 d . . .
Co2A Co 0.88146(15) 0.75446(9) 0.31329(7) 0.0301(4) Uani 1 1 d . . .
Co2B Co 0.38362(15) 0.75583(9) 0.05678(7) 0.0303(4) Uani 1 1 d . . .
Co3A Co 0.72996(15) 0.76302(9) 0.55599(7) 0.0298(4) Uani 1 1 d . . .
Co3B Co 0.23359(15) 0.76359(9) -0.19011(7) 0.0291(4) Uani 1 1 d . . .
C1A C 0.678(2) 0.5531(14) 0.4345(11) 0.111(8) Uani 1 1 d . . .
H1A1 H 0.6904 0.5132 0.4156 0.166 Uiso 1 1 calc R . .
H1A2 H 0.6035 0.5892 0.4150 0.166 Uiso 1 1 calc R . .
H1A3 H 0.6645 0.5307 0.4782 0.166 Uiso 1 1 calc R . .
C2A C 0.909(4) 0.5242(14) 0.5639(11) 0.151(13) Uani 1 1 d . . .
H2A1 H 0.9652 0.5051 0.6008 0.226 Uiso 1 1 calc R . .
H2A2 H 0.9363 0.4973 0.5352 0.226 Uiso 1 1 calc R . .
H2A3 H 0.8203 0.5162 0.5750 0.226 Uiso 1 1 calc R . .
O10A O 0.8580(9) 0.6537(5) 0.3125(4) 0.042(2) Uani 1 1 d . . .
C11A C 0.8660(12) 0.6350(7) 0.2611(6) 0.038(3) Uani 1 1 d . . .
C12A C 0.7936(15) 0.5800(8) 0.2538(7) 0.054(4) Uani 1 1 d . . .
H12A H 0.7408 0.5551 0.2854 0.065 Uiso 1 1 calc R . .
C13A C 0.8008(16) 0.5620(9) 0.1979(8) 0.063(4) Uani 1 1 d . . .
H13A H 0.7522 0.5245 0.1934 0.076 Uiso 1 1 calc R . .
C14A C 0.8756(15) 0.5970(9) 0.1504(7) 0.055(4) Uani 1 1 d . . .
H14A H 0.8759 0.5864 0.1129 0.066 Uiso 1 1 calc R . .
C15A C 0.9493(15) 0.6478(9) 0.1601(7) 0.053(4) Uani 1 1 d . . .
H15A H 1.0054 0.6697 0.1290 0.063 Uiso 1 1 calc R . .
C16A C 0.9478(11) 0.6697(8) 0.2127(6) 0.038(3) Uani 1 1 d . . .
C17A C 1.0356(12) 0.7211(7) 0.2201(6) 0.040(3) Uani 1 1 d . . .
H17A H 1.1031 0.7303 0.1924 0.048 Uiso 1 1 calc R . .
N18A N 1.0305(9) 0.7561(5) 0.2614(4) 0.034(2) Uani 1 1 d . . .
C19A C 1.1387(13) 0.7980(8) 0.2642(6) 0.044(3) Uani 1 1 d . . .
H19C H 1.1969 0.7968 0.2307 0.053 Uiso 1 1 calc R . .
H19D H 1.1877 0.7733 0.3035 0.053 Uiso 1 1 calc R . .
C20A C 1.0916(13) 0.8808(8) 0.2585(6) 0.043(3) Uani 1 1 d . . .
H20C H 1.0359 0.9040 0.2210 0.052 Uiso 1 1 calc R . .
H20D H 1.1664 0.9093 0.2544 0.052 Uiso 1 1 calc R . .
C21A C 1.0153(13) 0.8870(8) 0.3149(6) 0.043(3) Uani 1 1 d . . .
H21C H 1.0670 0.8582 0.3527 0.052 Uiso 1 1 calc R . .
H21D H 1.0012 0.9407 0.3130 0.052 Uiso 1 1 calc R . .
N22A N 0.8874(10) 0.8574(6) 0.3176(4) 0.036(2) Uani 1 1 d . . .
C23A C 0.7861(13) 0.9011(7) 0.3236(5) 0.040(3) Uani 1 1 d . . .
H23A H 0.7975 0.9507 0.3228 0.048 Uiso 1 1 calc R . .
C24A C 0.6548(13) 0.8797(7) 0.3314(5) 0.038(3) Uani 1 1 d . . .
C25A C 0.5505(14) 0.9368(8) 0.3211(6) 0.050(3) Uani 1 1 d . . .
H25A H 0.5650 0.9883 0.3082 0.060 Uiso 1 1 calc R . .
C26A C 0.4240(16) 0.9177(11) 0.3298(7) 0.063(4) Uani 1 1 d . . .
H26A H 0.3524 0.9558 0.3209 0.075 Uiso 1 1 calc R . .
C27A C 0.4082(14) 0.8436(11) 0.3511(7) 0.058(4) Uani 1 1 d . . .
H27A H 0.3231 0.8311 0.3571 0.069 Uiso 1 1 calc R . .
C28A C 0.5084(13) 0.7838(9) 0.3651(6) 0.048(3) Uani 1 1 d . . .
H28A H 0.4915 0.7328 0.3807 0.058 Uiso 1 1 calc R . .
C29A C 0.6346(12) 0.8016(7) 0.3552(5) 0.035(3) Uani 1 1 d . . .
O30A O 0.7360(7) 0.7468(5) 0.3682(4) 0.0338(18) Uani 1 1 d . . .
O31A O 0.8012(9) 0.6675(5) 0.6132(4) 0.048(2) Uani 1 1 d . . .
C32A C 0.7968(12) 0.6515(7) 0.6736(5) 0.038(3) Uani 1 1 d . . .
C33A C 0.8924(13) 0.6005(8) 0.7137(6) 0.049(3) Uani 1 1 d . . .
H33A H 0.9609 0.5765 0.6972 0.059 Uiso 1 1 calc R . .
C34A C 0.8893(17) 0.5844(9) 0.7764(7) 0.063(4) Uani 1 1 d . . .
H34A H 0.9555 0.5496 0.8016 0.075 Uiso 1 1 calc R . .
C35A C 0.7917(18) 0.6178(9) 0.8037(7) 0.061(4) Uani 1 1 d . . .
H35A H 0.7923 0.6071 0.8468 0.073 Uiso 1 1 calc R . .
C36A C 0.6927(14) 0.6678(9) 0.7660(6) 0.050(3) Uani 1 1 d . . .
H36A H 0.6246 0.6908 0.7834 0.060 Uiso 1 1 calc R . .
C37A C 0.6947(13) 0.6838(7) 0.7011(5) 0.039(3) Uani 1 1 d . . .
C38A C 0.5860(12) 0.7324(7) 0.6647(6) 0.038(3) Uani 1 1 d . . .
H38A H 0.5125 0.7419 0.6863 0.046 Uiso 1 1 calc R . .
N39A N 0.5790(9) 0.7646(5) 0.6053(4) 0.031(2) Uani 1 1 d . . .
C40A C 0.4509(12) 0.8052(7) 0.5762(6) 0.042(3) Uani 1 1 d . . .
H40C H 0.3885 0.8039 0.6086 0.051 Uiso 1 1 calc R . .
H40D H 0.4187 0.7787 0.5495 0.051 Uiso 1 1 calc R . .
C41A C 0.4609(14) 0.8886(8) 0.5379(7) 0.048(3) Uani 1 1 d . . .
H41C H 0.3739 0.9158 0.5249 0.057 Uiso 1 1 calc R . .
H41D H 0.5024 0.9137 0.5631 0.057 Uiso 1 1 calc R . .
C42A C 0.5401(12) 0.8916(8) 0.4813(6) 0.044(3) Uani 1 1 d . . .
H42C H 0.5028 0.8617 0.4588 0.053 Uiso 1 1 calc R . .
H42D H 0.5332 0.9446 0.4539 0.053 Uiso 1 1 calc R . .
N43A N 0.6763(10) 0.8627(6) 0.4959(5) 0.037(2) Uani 1 1 d . . .
C44A C 0.7591(14) 0.9086(7) 0.4672(6) 0.044(3) Uani 1 1 d . . .
H44A H 0.7260 0.9585 0.4431 0.052 Uiso 1 1 calc R . .
C45A C 0.9000(13) 0.8875(7) 0.4702(5) 0.039(3) Uani 1 1 d . . .
C46A C 0.9826(17) 0.9457(10) 0.4503(6) 0.060(4) Uani 1 1 d . . .
H46A H 0.9463 0.9971 0.4366 0.072 Uiso 1 1 calc R . .
C47A C 1.1160(15) 0.9276(10) 0.4507(7) 0.057(4) Uani 1 1 d . . .
H47A H 1.1708 0.9661 0.4396 0.068 Uiso 1 1 calc R . .
C48A C 1.1651(16) 0.8530(11) 0.4676(7) 0.063(4) Uani 1 1 d . . .
H48A H 1.2550 0.8406 0.4660 0.076 Uiso 1 1 calc R . .
C49A C 1.0875(13) 0.7929(9) 0.4876(6) 0.046(3) Uani 1 1 d . . .
H49A H 1.1254 0.7418 0.4999 0.055 Uiso 1 1 calc R . .
C50A C 0.9539(11) 0.8109(7) 0.4886(5) 0.033(3) Uani 1 1 d . . .
O51A O 0.8775(8) 0.7543(5) 0.5065(3) 0.0351(18) Uani 1 1 d . . .
N1A N 0.9796(10) 0.7044(6) 0.3947(5) 0.038(2) Uani 1 1 d . . .
N2A N 1.0881(13) 0.6756(7) 0.4014(5) 0.053(3) Uani 1 1 d . . .
N3A N 1.1984(15) 0.6504(12) 0.4111(8) 0.110(7) Uani 1 1 d . . .
N4A N 0.8249(11) 0.8130(7) 0.6034(5) 0.045(3) Uani 1 1 d . . .
N5A N 0.7714(12) 0.8644(8) 0.6177(5) 0.051(3) Uani 1 1 d . . .
N6A N 0.7209(18) 0.9145(10) 0.6340(9) 0.093(5) Uani 1 1 d . . .
N7A N 0.7626(11) 0.7981(6) 0.2407(5) 0.041(2) Uani 1 1 d . . .
N8A N 0.7807(11) 0.8548(7) 0.2011(5) 0.042(3) Uani 1 1 d . . .
N9A N 0.7919(16) 0.9127(8) 0.1605(6) 0.072(4) Uani 1 1 d . . .
N10A N 0.6564(10) 0.7074(6) 0.5042(4) 0.036(2) Uani 1 1 d . . .
N11A N 0.5828(15) 0.6641(10) 0.5246(7) 0.083(5) Uani 1 1 d . . .
N12A N 0.515(3) 0.6172(16) 0.5440(13) 0.187(15) Uani 1 1 d . . .
O1A O 0.7863(12) 0.5902(5) 0.4271(5) 0.060(3) Uani 1 1 d . . .
H1A H 0.8530 0.5721 0.4057 0.072 Uiso 1 1 calc R . .
O2A O 0.9152(12) 0.6003(6) 0.5368(5) 0.064(3) Uani 1 1 d . . .
H2A H 0.9712 0.6203 0.5582 0.077 Uiso 1 1 calc R . .
C1B C 0.172(2) 0.5562(12) 0.0408(10) 0.099(7) Uani 1 1 d . . .
H1B1 H 0.1821 0.5163 0.0806 0.148 Uiso 1 1 calc R . .
H1B2 H 0.1566 0.5340 0.0088 0.148 Uiso 1 1 calc R . .
H1B3 H 0.0982 0.5933 0.0413 0.148 Uiso 1 1 calc R . .
C2B C 0.400(3) 0.5216(12) -0.0738(11) 0.114(8) Uani 1 1 d . . .
H2B1 H 0.4574 0.5019 -0.1000 0.171 Uiso 1 1 calc R . .
H2B2 H 0.3109 0.5167 -0.0834 0.171 Uiso 1 1 calc R . .
H2B3 H 0.4219 0.4927 -0.0309 0.171 Uiso 1 1 calc R . .
O10B O 0.3572(9) 0.6558(5) 0.1094(4) 0.043(2) Uani 1 1 d . . .
C11B C 0.3630(13) 0.6366(7) 0.1714(5) 0.039(3) Uani 1 1 d . . .
C12B C 0.2901(15) 0.5803(8) 0.2072(6) 0.053(4) Uani 1 1 d . . .
H12B H 0.2376 0.5559 0.1880 0.064 Uiso 1 1 calc R . .
C13B C 0.2967(16) 0.5612(10) 0.2714(7) 0.063(4) Uani 1 1 d . . .
H13B H 0.2478 0.5236 0.2951 0.075 Uiso 1 1 calc R . .
C14B C 0.3731(17) 0.5958(10) 0.3014(6) 0.064(4) Uani 1 1 d . . .
H14B H 0.3719 0.5844 0.3444 0.077 Uiso 1 1 calc R . .
C15B C 0.4503(14) 0.6469(9) 0.2668(6) 0.050(3) Uani 1 1 d . . .
H15B H 0.5068 0.6674 0.2874 0.060 Uiso 1 1 calc R . .
C16B C 0.4493(13) 0.6703(8) 0.2018(6) 0.045(3) Uani 1 1 d . . .
C17B C 0.5356(12) 0.7201(8) 0.1686(6) 0.044(3) Uani 1 1 d . . .
H17B H 0.6021 0.7299 0.1917 0.052 Uiso 1 1 calc R . .
N18B N 0.5325(10) 0.7543(6) 0.1087(4) 0.035(2) Uani 1 1 d . . .
C19B C 0.6432(13) 0.7968(8) 0.0838(6) 0.044(3) Uani 1 1 d . . .
H19A H 0.6927 0.7717 0.0577 0.052 Uiso 1 1 calc R . .
H19B H 0.7008 0.7956 0.1181 0.052 Uiso 1 1 calc R . .
C20B C 0.5982(13) 0.8796(8) 0.0459(6) 0.045(3) Uani 1 1 d . . .
H20A H 0.5444 0.9034 0.0715 0.054 Uiso 1 1 calc R . .
H20B H 0.6744 0.9069 0.0353 0.054 Uiso 1 1 calc R . .
C21B C 0.5220(14) 0.8893(8) -0.0129(6) 0.047(3) Uani 1 1 d . . .
H21A H 0.5065 0.9437 -0.0370 0.057 Uiso 1 1 calc R . .
H21B H 0.5730 0.8629 -0.0376 0.057 Uiso 1 1 calc R . .
N22B N 0.3949(10) 0.8583(5) -0.0001(4) 0.032(2) Uani 1 1 d . . .
C23B C 0.2919(14) 0.9037(7) -0.0277(6) 0.042(3) Uani 1 1 d . . .
H23B H 0.3038 0.9541 -0.0508 0.051 Uiso 1 1 calc R . .
C24B C 0.1597(13) 0.8834(7) -0.0261(6) 0.042(3) Uani 1 1 d . . .
C25B C 0.0549(15) 0.9410(9) -0.0444(6) 0.053(4) Uani 1 1 d . . .
H25B H 0.0693 0.9925 -0.0577 0.063 Uiso 1 1 calc R . .
C26B C -0.0694(16) 0.9224(11) -0.0429(7) 0.066(5) Uani 1 1 d . . .
H26B H -0.1405 0.9609 -0.0526 0.079 Uiso 1 1 calc R . .
C27B C -0.0885(14) 0.8482(10) -0.0275(7) 0.059(4) Uani 1 1 d . . .
H27B H -0.1739 0.8365 -0.0281 0.070 Uiso 1 1 calc R . .
C28B C 0.0128(12) 0.7880(8) -0.0106(6) 0.044(3) Uani 1 1 d . . .
H28B H -0.0038 0.7370 0.0000 0.053 Uiso 1 1 calc R . .
C29B C 0.1385(12) 0.8061(7) -0.0100(5) 0.037(3) Uani 1 1 d . . .
O30B O 0.2390(8) 0.7496(5) 0.0052(3) 0.0347(18) Uani 1 1 d . . .
O31B O 0.3023(9) 0.6663(5) -0.1965(4) 0.041(2) Uani 1 1 d . . .
C32B C 0.2970(12) 0.6517(7) -0.2493(6) 0.039(3) Uani 1 1 d . . .
C33B C 0.3961(15) 0.5989(8) -0.2621(8) 0.055(4) Uani 1 1 d . . .
H33B H 0.4642 0.5747 -0.2330 0.066 Uiso 1 1 calc R . .
C34B C 0.3911(18) 0.5838(10) -0.3173(8) 0.066(5) Uani 1 1 d . . .
H34B H 0.4579 0.5501 -0.3255 0.079 Uiso 1 1 calc R . .
C35B C 0.2912(18) 0.6166(9) -0.3612(8) 0.064(4) Uani 1 1 d . . .
H35B H 0.2902 0.6045 -0.3980 0.077 Uiso 1 1 calc R . .
C36B C 0.1934(15) 0.6668(9) -0.3505(7) 0.053(4) Uani 1 1 d . . .
H36B H 0.1251 0.6889 -0.3800 0.064 Uiso 1 1 calc R . .
C37B C 0.1958(13) 0.6853(7) -0.2948(5) 0.039(3) Uani 1 1 d . . .
C38B C 0.0890(12) 0.7343(7) -0.2845(5) 0.034(3) Uani 1 1 d . . .
H38B H 0.0161 0.7454 -0.3116 0.041 Uiso 1 1 calc R . .
N39B N 0.0837(9) 0.7656(6) -0.2401(5) 0.035(2) Uani 1 1 d . . .
C40B C -0.0411(13) 0.8071(8) -0.2330(7) 0.047(3) Uani 1 1 d . . .
H40A H -0.0744 0.7805 -0.1927 0.056 Uiso 1 1 calc R . .
H40B H -0.1029 0.8059 -0.2649 0.056 Uiso 1 1 calc R . .
C41B C -0.0342(13) 0.8904(8) -0.2375(6) 0.046(3) Uani 1 1 d . . .
H41A H 0.0062 0.9164 -0.2761 0.056 Uiso 1 1 calc R . .
H41B H -0.1222 0.9165 -0.2386 0.056 Uiso 1 1 calc R . .
C42B C 0.0437(13) 0.8956(8) -0.1829(6) 0.046(3) Uani 1 1 d . . .
H42A H 0.0383 0.9492 -0.1849 0.055 Uiso 1 1 calc R . .
H42B H 0.0052 0.8676 -0.1445 0.055 Uiso 1 1 calc R . .
N43B N 0.1811(9) 0.8645(5) -0.1817(4) 0.032(2) Uani 1 1 d . . .
C44B C 0.2642(14) 0.9079(7) -0.1749(5) 0.044(3) Uani 1 1 d . . .
H44B H 0.2315 0.9573 -0.1752 0.053 Uiso 1 1 calc R . .
C45B C 0.4052(14) 0.8870(8) -0.1665(6) 0.044(3) Uani 1 1 d . . .
C46B C 0.4872(15) 0.9434(9) -0.1739(6) 0.053(4) Uani 1 1 d . . .
H46B H 0.4513 0.9948 -0.1847 0.064 Uiso 1 1 calc R . .
C47B C 0.6220(15) 0.9247(9) -0.1656(7) 0.055(4) Uani 1 1 d . . .
H47B H 0.6765 0.9632 -0.1731 0.066 Uiso 1 1 calc R . .
C48B C 0.6734(15) 0.8485(11) -0.1461(6) 0.060(4) Uani 1 1 d . . .
H48B H 0.7636 0.8356 -0.1397 0.072 Uiso 1 1 calc R . .
C49B C 0.5935(13) 0.7900(9) -0.1355(6) 0.049(3) Uani 1 1 d . . .
H49B H 0.6304 0.7386 -0.1215 0.058 Uiso 1 1 calc R . .
C50B C 0.4608(12) 0.8079(7) -0.1457(5) 0.035(3) Uani 1 1 d . . .
O51B O 0.3816(7) 0.7530(4) -0.1353(3) 0.0327(17) Uani 1 1 d . . .
N1B N 0.4790(9) 0.7054(6) 0.0013(4) 0.034(2) Uani 1 1 d . . .
N2B N 0.5895(12) 0.6752(7) 0.0096(6) 0.052(3) Uani 1 1 d . . .
N3B N 0.6986(17) 0.6489(12) 0.0135(9) 0.110(7) Uani 1 1 d . . .
N4B N 0.3337(10) 0.8108(7) -0.2622(5) 0.039(2) Uani 1 1 d . . .
N5B N 0.2882(11) 0.8661(7) -0.3027(5) 0.046(3) Uani 1 1 d . . .
N6B N 0.2485(17) 0.9205(8) -0.3441(6) 0.080(5) Uani 1 1 d . . .
N7B N 0.2658(10) 0.7994(6) 0.1068(5) 0.040(2) Uani 1 1 d . . .
N8B N 0.2878(11) 0.8567(7) 0.1166(5) 0.045(3) Uani 1 1 d . . .
N9B N 0.3009(18) 0.9118(9) 0.1277(8) 0.090(5) Uani 1 1 d . . .
N10B N 0.1579(10) 0.7089(6) -0.1094(4) 0.036(2) Uani 1 1 d . . .
N11B N 0.0840(15) 0.6650(10) -0.1071(6) 0.082(5) Uani 1 1 d . . .
N12B N 0.015(3) 0.6222(18) -0.1030(9) 0.200(17) Uani 1 1 d . . .
O1B O 0.2846(11) 0.5926(5) 0.0288(4) 0.056(3) Uani 1 1 d . . .
H1B H 0.3509 0.5737 0.0597 0.068 Uiso 1 1 calc R . .
O2B O 0.4129(12) 0.5987(6) -0.0843(5) 0.065(3) Uani 1 1 d . . .
H2B H 0.4742 0.6169 -0.1139 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A O1A 2.089(9) . ?
Co1A O2A 2.090(10) . ?
Co1A N1A 2.109(10) . ?
Co1A O30A 2.114(8) . ?
Co1A O51A 2.115(8) . ?
Co1A N10A 2.124(10) . ?
Co1B O1B 2.074(9) . ?
Co1B O2B 2.091(10) . ?
Co1B N1B 2.095(9) . ?
Co1B O51B 2.103(8) . ?
Co1B O30B 2.112(8) . ?
Co1B N10B 2.120(10) . ?
Co2A O10A 1.907(8) . ?
Co2A N18A 1.929(9) . ?
Co2A O30A 1.934(7) . ?
Co2A N22A 1.939(10) . ?
Co2A N7A 1.941(11) . ?
Co2A N1A 1.991(11) . ?
Co2B O10B 1.899(8) . ?
Co2B N18B 1.924(9) . ?
Co2B O30B 1.928(8) . ?
Co2B N22B 1.932(9) . ?
Co2B N7B 1.937(10) . ?
Co2B N1B 1.984(10) . ?
Co3A O31A 1.885(9) . ?
Co3A O51A 1.908(7) . ?
Co3A N39A 1.915(9) . ?
Co3A N43A 1.922(10) . ?
Co3A N4A 1.950(11) . ?
Co3A N10A 1.987(10) . ?
Co3B O31B 1.900(8) . ?
Co3B N39B 1.903(10) . ?
Co3B O51B 1.917(7) . ?
Co3B N43B 1.945(10) . ?
Co3B N4B 1.945(9) . ?
Co3B N10B 1.991(10) . ?
C1A O1A 1.36(2) . ?
C2A O2A 1.35(2) . ?
O10A C11A 1.315(14) . ?
C11A C12A 1.378(18) . ?
C11A C16A 1.411(17) . ?
C12A C13A 1.41(2) . ?
C13A C14A 1.36(2) . ?
C14A C15A 1.34(2) . ?
C15A C16A 1.373(18) . ?
C16A C17A 1.431(18) . ?
C17A N18A 1.291(16) . ?
N18A C19A 1.441(16) . ?
C19A C20A 1.510(19) . ?
C20A C21A 1.527(18) . ?
C21A N22A 1.477(16) . ?
N22A C23A 1.276(16) . ?
C23A C24A 1.447(18) . ?
C24A C25A 1.377(18) . ?
C24A C29A 1.407(17) . ?
C25A C26A 1.39(2) . ?
C26A C27A 1.33(2) . ?
C27A C28A 1.38(2) . ?
C28A C29A 1.377(18) . ?
C29A O30A 1.326(14) . ?
O31A C32A 1.305(14) . ?
C32A C33A 1.384(18) . ?
C32A C37A 1.392(18) . ?
C33A C34A 1.35(2) . ?
C34A C35A 1.37(2) . ?
C35A C36A 1.38(2) . ?
C36A C37A 1.403(18) . ?
C37A C38A 1.423(18) . ?
C38A N39A 1.283(15) . ?
N39A C40A 1.478(15) . ?
C40A C41A 1.520(18) . ?
C41A C42A 1.507(18) . ?
C42A N43A 1.440(15) . ?
N43A C44A 1.297(16) . ?
C44A C45A 1.453(19) . ?
C45A C50A 1.384(18) . ?
C45A C46A 1.408(18) . ?
C46A C47A 1.37(2) . ?
C47A C48A 1.34(2) . ?
C48A C49A 1.40(2) . ?
C49A C50A 1.378(18) . ?
C50A O51A 1.338(14) . ?
N1A N2A 1.167(16) . ?
N2A N3A 1.168(18) . ?
N4A N5A 1.174(17) . ?
N5A N6A 1.169(19) . ?
N7A N8A 1.173(15) . ?
N8A N9A 1.183(16) . ?
N10A N11A 1.154(16) . ?
N11A N12A 1.15(2) . ?
C1B O1B 1.39(2) . ?
C2B O2B 1.39(2) . ?
O10B C11B 1.333(14) . ?
C11B C12B 1.393(18) . ?
C11B C16B 1.431(18) . ?
C12B C13B 1.38(2) . ?
C13B C14B 1.37(2) . ?
C14B C15B 1.35(2) . ?
C15B C16B 1.394(18) . ?
C16B C17B 1.396(19) . ?
C17B N18B 1.297(16) . ?
N18B C19B 1.469(15) . ?
C19B C20B 1.509(19) . ?
C20B C21B 1.494(18) . ?
C21B N22B 1.480(16) . ?
N22B C23B 1.294(17) . ?
C23B C24B 1.450(19) . ?
C24B C25B 1.383(19) . ?
C24B C29B 1.398(18) . ?
C25B C26B 1.36(2) . ?
C26B C27B 1.34(2) . ?
C27B C28B 1.39(2) . ?
C28B C29B 1.375(18) . ?
C29B O30B 1.339(14) . ?
O31B C32B 1.308(14) . ?
C32B C37B 1.404(18) . ?
C32B C33B 1.420(19) . ?
C33B C34B 1.37(2) . ?
C34B C35B 1.37(2) . ?
C35B C36B 1.36(2) . ?
C36B C37B 1.409(18) . ?
C37B C38B 1.407(18) . ?
C38B N39B 1.308(15) . ?
N39B C40B 1.453(15) . ?
C40B C41B 1.517(18) . ?
C41B C42B 1.508(19) . ?
C42B N43B 1.459(16) . ?
N43B C44B 1.280(16) . ?
C44B C45B 1.45(2) . ?
C45B C46B 1.384(18) . ?
C45B C50B 1.428(18) . ?
C46B C47B 1.39(2) . ?
C47B C48B 1.37(2) . ?
C48B C49B 1.39(2) . ?
C49B C50B 1.369(18) . ?
C50B O51B 1.337(13) . ?
N1B N2B 1.193(15) . ?
N2B N3B 1.161(19) . ?
N4B N5B 1.178(15) . ?
N5B N6B 1.163(17) . ?
N7B N8B 1.193(15) . ?
N8B N9B 1.144(17) . ?
N10B N11B 1.163(16) . ?
N11B N12B 1.11(2) . ?

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
O1A Co1A O2A 87.3(4) . . ?
O1A Co1A N1A 90.7(4) . . ?
O2A Co1A N1A 103.1(4) . . ?
O1A Co1A O30A 81.8(4) . . ?
O2A Co1A O30A 168.7(4) . . ?
N1A Co1A O30A 74.2(3) . . ?
O1A Co1A O51A 166.4(4) . . ?
O2A Co1A O51A 79.2(4) . . ?
N1A Co1A O51A 94.4(3) . . ?
O30A Co1A O51A 111.8(3) . . ?
O1A Co1A N10A 105.5(4) . . ?
O2A Co1A N10A 93.2(4) . . ?
N1A Co1A N10A 157.6(4) . . ?
O30A Co1A N10A 92.6(3) . . ?
O51A Co1A N10A 73.4(3) . . ?
O1B Co1B O2B 86.6(4) . . ?
O1B Co1B N1B 91.1(4) . . ?
O2B Co1B N1B 103.8(4) . . ?
O1B Co1B O51B 166.1(4) . . ?
O2B Co1B O51B 79.6(4) . . ?
N1B Co1B O51B 93.8(3) . . ?
O1B Co1B O30B 82.2(4) . . ?
O2B Co1B O30B 168.4(4) . . ?
N1B Co1B O30B 73.6(3) . . ?
O51B Co1B O30B 111.6(3) . . ?
O1B Co1B N10B 105.4(4) . . ?
O2B Co1B N10B 93.1(4) . . ?
N1B Co1B N10B 157.1(4) . . ?
O51B Co1B N10B 73.9(3) . . ?
O30B Co1B N10B 92.7(3) . . ?
O10A Co2A N18A 90.6(4) . . ?
O10A Co2A O30A 87.0(3) . . ?
N18A Co2A O30A 176.7(4) . . ?
O10A Co2A N22A 174.0(4) . . ?
N18A Co2A N22A 95.2(4) . . ?
O30A Co2A N22A 87.2(4) . . ?
O10A Co2A N7A 89.3(4) . . ?
N18A Co2A N7A 91.5(4) . . ?
O30A Co2A N7A 90.8(4) . . ?
N22A Co2A N7A 89.2(4) . . ?
O10A Co2A N1A 87.7(4) . . ?
N18A Co2A N1A 96.6(4) . . ?
O30A Co2A N1A 81.0(4) . . ?
N22A Co2A N1A 93.0(4) . . ?
N7A Co2A N1A 171.3(4) . . ?
O10B Co2B N18B 90.0(4) . . ?
O10B Co2B O30B 86.9(3) . . ?
N18B Co2B O30B 175.7(4) . . ?
O10B Co2B N22B 174.8(4) . . ?
N18B Co2B N22B 95.1(4) . . ?
O30B Co2B N22B 88.1(4) . . ?
O10B Co2B N7B 88.9(4) . . ?
N18B Co2B N7B 91.7(4) . . ?
O30B Co2B N7B 91.2(4) . . ?
N22B Co2B N7B 89.7(4) . . ?
O10B Co2B N1B 87.6(4) . . ?
N18B Co2B N1B 96.8(4) . . ?
O30B Co2B N1B 80.2(4) . . ?
N22B Co2B N1B 93.0(4) . . ?
N7B Co2B N1B 170.8(4) . . ?
O31A Co3A O51A 87.1(4) . . ?
O31A Co3A N39A 90.7(4) . . ?
O51A Co3A N39A 175.8(4) . . ?
O31A Co3A N43A 173.8(4) . . ?
O51A Co3A N43A 87.8(4) . . ?
N39A Co3A N43A 94.7(4) . . ?
O31A Co3A N4A 87.8(5) . . ?
O51A Co3A N4A 91.6(4) . . ?
N39A Co3A N4A 91.8(4) . . ?
N43A Co3A N4A 88.9(4) . . ?
O31A Co3A N10A 89.4(4) . . ?
O51A Co3A N10A 81.1(4) . . ?
N39A Co3A N10A 95.3(4) . . ?
N43A Co3A N10A 93.2(4) . . ?
N4A Co3A N10A 172.4(5) . . ?
O31B Co3B N39B 90.3(4) . . ?
O31B Co3B O51B 86.7(3) . . ?
N39B Co3B O51B 175.1(4) . . ?
O31B Co3B N43B 174.3(4) . . ?
N39B Co3B N43B 95.0(4) . . ?
O51B Co3B N43B 88.1(4) . . ?
O31B Co3B N4B 87.6(4) . . ?
N39B Co3B N4B 93.1(4) . . ?
O51B Co3B N4B 90.7(4) . . ?
N43B Co3B N4B 89.9(4) . . ?
O31B Co3B N10B 88.9(4) . . ?
N39B Co3B N10B 95.1(4) . . ?
O51B Co3B N10B 80.9(4) . . ?
N43B Co3B N10B 92.8(4) . . ?
N4B Co3B N10B 171.1(4) . . ?
C11A O10A Co2A 122.0(8) . . ?
O10A C11A C12A 119.7(11) . . ?
O10A C11A C16A 121.8(11) . . ?
C12A C11A C16A 118.5(11) . . ?
C11A C12A C13A 119.0(13) . . ?
C14A C13A C12A 122.7(14) . . ?
C15A C14A C13A 116.7(13) . . ?
C14A C15A C16A 124.8(14) . . ?
C15A C16A C11A 118.2(12) . . ?
C15A C16A C17A 120.4(12) . . ?
C11A C16A C17A 121.2(11) . . ?
N18A C17A C16A 126.6(11) . . ?
C17A N18A C19A 116.3(10) . . ?
C17A N18A Co2A 120.8(9) . . ?
C19A N18A Co2A 122.8(8) . . ?
N18A C19A C20A 111.2(11) . . ?
C19A C20A C21A 112.0(11) . . ?
N22A C21A C20A 112.4(10) . . ?
C23A N22A C21A 117.6(11) . . ?
C23A N22A Co2A 123.4(9) . . ?
C21A N22A Co2A 119.0(8) . . ?
N22A C23A C24A 125.1(12) . . ?
C25A C24A C29A 120.3(12) . . ?
C25A C24A C23A 118.9(12) . . ?
C29A C24A C23A 120.5(12) . . ?
C24A C25A C26A 120.1(14) . . ?
C27A C26A C25A 118.0(15) . . ?
C26A C27A C28A 124.8(15) . . ?
C27A C28A C29A 118.0(14) . . ?
O30A C29A C28A 121.3(12) . . ?
O30A C29A C24A 120.0(11) . . ?
C28A C29A C24A 118.7(12) . . ?
C29A O30A Co2A 120.7(7) . . ?
C29A O30A Co1A 128.2(7) . . ?
Co2A O30A Co1A 103.0(3) . . ?
C32A O31A Co3A 123.2(8) . . ?
O31A C32A C33A 121.7(12) . . ?
O31A C32A C37A 121.8(11) . . ?
C33A C32A C37A 116.4(12) . . ?
C34A C33A C32A 122.0(15) . . ?
C33A C34A C35A 122.0(14) . . ?
C34A C35A C36A 118.4(14) . . ?
C35A C36A C37A 119.8(14) . . ?
C32A C37A C36A 121.3(12) . . ?
C32A C37A C38A 121.3(11) . . ?
C36A C37A C38A 117.3(12) . . ?
N39A C38A C37A 126.8(11) . . ?
C38A N39A C40A 117.7(10) . . ?
C38A N39A Co3A 121.3(8) . . ?
C40A N39A Co3A 121.0(8) . . ?
N39A C40A C41A 111.6(10) . . ?
C42A C41A C40A 110.0(11) . . ?
N43A C42A C41A 113.6(10) . . ?
C44A N43A C42A 115.9(11) . . ?
C44A N43A Co3A 122.7(9) . . ?
C42A N43A Co3A 121.4(8) . . ?
N43A C44A C45A 124.4(12) . . ?
C50A C45A C46A 119.4(13) . . ?
C50A C45A C44A 121.0(11) . . ?
C46A C45A C44A 119.5(13) . . ?
C47A C46A C45A 121.0(16) . . ?
C48A C47A C46A 118.2(15) . . ?
C47A C48A C49A 123.0(15) . . ?
C50A C49A C48A 118.8(14) . . ?
O51A C50A C49A 119.8(11) . . ?
O51A C50A C45A 120.7(10) . . ?
C49A C50A C45A 119.5(11) . . ?
C50A O51A Co3A 120.5(7) . . ?
C50A O51A Co1A 128.2(7) . . ?
Co3A O51A Co1A 103.8(4) . . ?
N2A N1A Co2A 125.7(9) . . ?
N2A N1A Co1A 129.4(9) . . ?
Co2A N1A Co1A 101.2(4) . . ?
N1A N2A N3A 174.4(18) . . ?
N5A N4A Co3A 120.2(9) . . ?
N6A N5A N4A 177.4(16) . . ?
N8A N7A Co2A 121.0(9) . . ?
N7A N8A N9A 176.4(15) . . ?
N11A N10A Co3A 120.6(9) . . ?
N11A N10A Co1A 123.4(10) . . ?
Co3A N10A Co1A 100.8(4) . . ?
N12A N11A N10A 176(2) . . ?
C1A O1A Co1A 129.4(11) . . ?
C2A O2A Co1A 132.9(16) . . ?
C11B O10B Co2B 122.0(8) . . ?
O10B C11B C12B 119.8(12) . . ?
O10B C11B C16B 120.5(11) . . ?
C12B C11B C16B 119.6(12) . . ?
C13B C12B C11B 119.2(15) . . ?
C14B C13B C12B 122.1(14) . . ?
C15B C14B C13B 118.5(13) . . ?
C14B C15B C16B 123.3(14) . . ?
C15B C16B C17B 120.9(13) . . ?
C15B C16B C11B 117.0(13) . . ?
C17B C16B C11B 121.9(11) . . ?
N18B C17B C16B 126.6(11) . . ?
C17B N18B C19B 116.5(10) . . ?
C17B N18B Co2B 121.4(9) . . ?
C19B N18B Co2B 122.0(8) . . ?
N18B C19B C20B 111.8(11) . . ?
C21B C20B C19B 114.3(10) . . ?
N22B C21B C20B 111.9(10) . . ?
C23B N22B C21B 116.7(10) . . ?
C23B N22B Co2B 121.9(8) . . ?
C21B N22B Co2B 121.4(8) . . ?
N22B C23B C24B 126.0(11) . . ?
C25B C24B C29B 119.8(13) . . ?
C25B C24B C23B 119.8(13) . . ?
C29B C24B C23B 120.3(12) . . ?
C26B C25B C24B 120.1(15) . . ?
C27B C26B C25B 119.4(14) . . ?
C26B C27B C28B 123.2(15) . . ?
C29B C28B C27B 117.8(14) . . ?
O30B C29B C28B 119.6(12) . . ?
O30B C29B C24B 120.9(11) . . ?
C28B C29B C24B 119.5(12) . . ?
C29B O30B Co2B 119.7(7) . . ?
C29B O30B Co1B 129.3(7) . . ?
Co2B O30B Co1B 103.4(4) . . ?
C32B O31B Co3B 121.6(8) . . ?
O31B C32B C37B 123.0(12) . . ?
O31B C32B C33B 119.8(12) . . ?
C37B C32B C33B 117.2(12) . . ?
C34B C33B C32B 119.9(16) . . ?
C33B C34B C35B 122.3(16) . . ?
C36B C35B C34B 119.7(15) . . ?
C35B C36B C37B 120.0(15) . . ?
C32B C37B C38B 121.2(11) . . ?
C32B C37B C36B 120.9(13) . . ?
C38B C37B C36B 117.7(13) . . ?
N39B C38B C37B 125.5(11) . . ?
C38B N39B C40B 116.8(11) . . ?
C38B N39B Co3B 122.4(8) . . ?
C40B N39B Co3B 120.6(8) . . ?
N39B C40B C41B 114.1(11) . . ?
C42B C41B C40B 111.2(11) . . ?
N43B C42B C41B 112.7(10) . . ?
C44B N43B C42B 115.6(11) . . ?
C44B N43B Co3B 122.5(9) . . ?
C42B N43B Co3B 121.9(8) . . ?
N43B C44B C45B 125.8(12) . . ?
C46B C45B C50B 118.8(13) . . ?
C46B C45B C44B 120.3(13) . . ?
C50B C45B C44B 120.8(11) . . ?
C45B C46B C47B 121.3(15) . . ?
C48B C47B C46B 118.9(13) . . ?
C47B C48B C49B 121.4(14) . . ?
C50B C49B C48B 120.1(14) . . ?
O51B C50B C49B 121.4(12) . . ?
O51B C50B C45B 119.2(11) . . ?
C49B C50B C45B 119.4(12) . . ?
C50B O51B Co3B 121.3(7) . . ?
C50B O51B Co1B 127.2(7) . . ?
Co3B O51B Co1B 103.8(3) . . ?
N2B N1B Co2B 125.6(8) . . ?
N2B N1B Co1B 128.5(9) . . ?
Co2B N1B Co1B 102.1(4) . . ?
N3B N2B N1B 175.2(19) . . ?
N5B N4B Co3B 121.2(9) . . ?
N6B N5B N4B 176.9(14) . . ?
N8B N7B Co2B 119.5(8) . . ?
N9B N8B N7B 175.4(15) . . ?
N11B N10B Co3B 120.5(10) . . ?
N11B N10B Co1B 122.9(10) . . ?
Co3B N10B Co1B 100.6(4) . . ?
N12B N11B N10B 177.9(18) . . ?
C1B O1B Co1B 129.0(11) . . ?
C2B O2B Co1B 134.2(14) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         3.836
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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 1033264'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Co3 N16 O8'
_chemical_formula_sum            'C34 H40 Co3 N16 O8'
_chemical_formula_weight         977.61

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'

_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                   9.270(5)
_cell_length_b                   9.533(5)
_cell_length_c                   12.660(5)
_cell_angle_alpha                106.395(5)
_cell_angle_beta                 101.926(5)
_cell_angle_gamma                99.741(5)
_cell_volume                     1018.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13270
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      30.54

_exptl_crystal_description       Square
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             501
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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            13270
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         30.54
_reflns_number_total             5985
_reflns_number_gt                5110
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0502P)²+0.2330P] 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         5985
_refine_ls_number_parameters     289
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_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 1.0000 0.0000 0.0000 0.02481(7) Uani 1 2 d S . .
Co2 Co 0.99534(2) 0.02505(2) 0.251247(16) 0.02676(7) Uani 1 1 d . . .
O1 O 1.13698(15) -0.15016(14) -0.01737(11) 0.0359(2) Uani 1 1 d D . .
O30 O 0.88718(12) -0.09456(12) 0.09692(9) 0.0284(2) Uani 1 1 d . . .
O10 O 0.86617(14) 0.15556(14) 0.22870(9) 0.0355(2) Uani 1 1 d . . .
N9 N 0.5971(2) -0.1450(3) 0.2439(2) 0.0792(7) Uani 1 1 d . . .
N2 N 0.83644(17) -0.26305(17) -0.21589(12) 0.0374(3) Uani 1 1 d . . .
N18 N 1.09801(15) 0.16274(17) 0.40375(11) 0.0334(3) Uani 1 1 d . . .
N22 N 1.11542(16) -0.12315(17) 0.25492(12) 0.0341(3) Uani 1 1 d . . .
O2 O 1.4336(3) -0.0193(3) 0.0918(2) 0.1008(8) Uani 1 1 d D . .
N8 N 0.72711(17) -0.11195(19) 0.27687(13) 0.0414(3) Uani 1 1 d . . .
C29 C 0.83260(18) -0.24414(17) 0.06622(14) 0.0309(3) Uani 1 1 d . . .
N7 N 0.86042(16) -0.08181(18) 0.31716(12) 0.0362(3) Uani 1 1 d . . .
N1 N 0.86720(16) -0.12629(15) -0.17778(11) 0.0318(3) Uani 1 1 d . . .
C17 C 1.0316(2) 0.2494(2) 0.46416(13) 0.0369(3) Uani 1 1 d . . .
H17 H 1.0834 0.2991 0.5407 0.044 Uiso 1 1 calc R . .
C16 C 0.88496(19) 0.27760(19) 0.42543(14) 0.0350(3) Uani 1 1 d . . .
N3 N 0.8051(3) -0.3918(2) -0.25135(16) 0.0625(5) Uani 1 1 d . . .
C28 C 0.6963(2) -0.31334(19) -0.01737(15) 0.0383(3) Uani 1 1 d . . .
H28 H 0.6403 -0.2555 -0.0486 0.046 Uiso 1 1 calc R . .
C15 C 0.8214(2) 0.3616(2) 0.50579(16) 0.0471(4) Uani 1 1 d . . .
H15 H 0.8695 0.3893 0.5833 0.056 Uiso 1 1 calc R . .
C11 C 0.81351(18) 0.23652(18) 0.30800(14) 0.0337(3) Uani 1 1 d . . .
C21 C 1.2726(2) -0.0767(3) 0.32693(17) 0.0496(5) Uani 1 1 d . . .
H21A H 1.3360 -0.0180 0.2948 0.060 Uiso 1 1 calc R . .
H21B H 1.3102 -0.1656 0.3273 0.060 Uiso 1 1 calc R . .
C23 C 1.0614(2) -0.2637(2) 0.19689(16) 0.0402(4) Uani 1 1 d . . .
H23 H 1.1232 -0.3283 0.2087 0.048 Uiso 1 1 calc R . .
C12 C 0.6837(2) 0.2885(2) 0.27515(17) 0.0474(4) Uani 1 1 d . . .
H12 H 0.6387 0.2684 0.1979 0.057 Uiso 1 1 calc R . .
C24 C 0.9149(2) -0.33129(19) 0.11547(16) 0.0380(4) Uani 1 1 d . . .
C20 C 1.2844(2) 0.0162(3) 0.44854(17) 0.0505(5) Uani 1 1 d . . .
H20A H 1.2109 -0.0372 0.4770 0.061 Uiso 1 1 calc R . .
H20B H 1.3849 0.0277 0.4964 0.061 Uiso 1 1 calc R . .
C27 C 0.6432(2) -0.4690(2) -0.05438(19) 0.0482(4) Uani 1 1 d . . .
H27 H 0.5527 -0.5151 -0.1115 0.058 Uiso 1 1 calc R . .
C19 C 1.2567(2) 0.1696(2) 0.45771(16) 0.0446(4) Uani 1 1 d . . .
H19A H 1.2828 0.2302 0.5378 0.054 Uiso 1 1 calc R . .
H19B H 1.3227 0.2187 0.4217 0.054 Uiso 1 1 calc R . .
C25 C 0.8587(3) -0.4884(2) 0.0759(2) 0.0536(5) Uani 1 1 d . . .
H25 H 0.9136 -0.5477 0.1063 0.064 Uiso 1 1 calc R . .
C14 C 0.6894(3) 0.4036(3) 0.4719(2) 0.0563(5) Uani 1 1 d . . .
H14 H 0.6454 0.4547 0.5259 0.068 Uiso 1 1 calc R . .
C26 C 0.7237(3) -0.5557(2) -0.0072(2) 0.0568(5) Uani 1 1 d . . .
H26 H 0.6866 -0.6597 -0.0316 0.068 Uiso 1 1 calc R . .
C13 C 0.6223(2) 0.3687(3) 0.3558(2) 0.0567(5) Uani 1 1 d . . .
H13 H 0.5350 0.3999 0.3322 0.068 Uiso 1 1 calc R . .
H1B H 1.226(2) -0.111(3) 0.024(2) 0.085 Uiso 1 1 d D . .
H1A H 1.139(3) -0.158(3) -0.0864(15) 0.085 Uiso 1 1 d D . .
H2B H 1.497(3) -0.041(4) 0.139(2) 0.085 Uiso 1 1 d D . .
H2A H 1.425(2) -0.060(3) 0.0264(14) 0.085 Uiso 1 1 d D . .


_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 O30 2.0610(12) 2_755 ?
Co1 O30 2.0610(12) . ?
Co1 O1 2.0646(14) . ?
Co1 O1 2.0646(14) 2_755 ?
Co1 N1 2.2032(15) . ?
Co1 N1 2.2032(15) 2_755 ?
Co2 O10 1.9044(13) . ?
Co2 O30 1.9153(12) . ?
Co2 N18 1.9348(15) . ?
Co2 N7 1.9438(15) . ?
Co2 N22 1.9455(16) . ?
Co2 N1 2.0002(15) 2_755 ?
O30 C29 1.342(2) . ?
O10 C11 1.3169(19) . ?
N9 N8 1.147(3) . ?
N2 N3 1.143(2) . ?
N2 N1 1.215(2) . ?
N18 C17 1.287(2) . ?
N18 C19 1.470(2) . ?
N22 C23 1.285(3) . ?
N22 C21 1.468(2) . ?
N8 N7 1.186(2) . ?
C29 C28 1.387(2) . ?
C29 C24 1.404(2) . ?
N1 Co2 2.0002(15) 2_755 ?
C17 C16 1.443(3) . ?
C16 C15 1.404(2) . ?
C16 C11 1.407(2) . ?
C28 C27 1.388(3) . ?
C15 C14 1.374(3) . ?
C11 C12 1.406(3) . ?
C21 C20 1.515(3) . ?
C23 C24 1.440(3) . ?
C12 C13 1.377(3) . ?
C24 C25 1.404(3) . ?
C20 C19 1.504(3) . ?
C27 C26 1.379(3) . ?
C25 C26 1.374(3) . ?
C14 C13 1.392(3) . ?

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
O30 Co1 O30 180.00(8) 2_755 . ?
O30 Co1 O1 86.00(5) 2_755 . ?
O30 Co1 O1 94.00(6) . . ?
O30 Co1 O1 94.00(5) 2_755 2_755 ?
O30 Co1 O1 86.00(5) . 2_755 ?
O1 Co1 O1 180.00(5) . 2_755 ?
O30 Co1 N1 75.73(6) 2_755 . ?
O30 Co1 N1 104.27(6) . . ?
O1 Co1 N1 87.91(6) . . ?
O1 Co1 N1 92.09(6) 2_755 . ?
O30 Co1 N1 104.27(6) 2_755 2_755 ?
O30 Co1 N1 75.73(6) . 2_755 ?
O1 Co1 N1 92.09(6) . 2_755 ?
O1 Co1 N1 87.91(6) 2_755 2_755 ?
N1 Co1 N1 180.00(5) . 2_755 ?
O10 Co2 O30 84.16(5) . . ?
O10 Co2 N18 90.47(6) . . ?
O30 Co2 N18 174.26(5) . . ?
O10 Co2 N7 93.00(7) . . ?
O30 Co2 N7 93.91(6) . . ?
N18 Co2 N7 88.38(7) . . ?
O10 Co2 N22 173.01(5) . . ?
O30 Co2 N22 88.86(6) . . ?
N18 Co2 N22 96.49(7) . . ?
N7 Co2 N22 87.81(7) . . ?
O10 Co2 N1 88.24(7) . 2_755 ?
O30 Co2 N1 83.96(6) . 2_755 ?
N18 Co2 N1 93.87(7) . 2_755 ?
N7 Co2 N1 177.42(6) . 2_755 ?
N22 Co2 N1 90.70(7) . 2_755 ?
C29 O30 Co2 121.85(10) . . ?
C29 O30 Co1 121.54(9) . . ?
Co2 O30 Co1 103.86(6) . . ?
C11 O10 Co2 125.22(11) . . ?
N3 N2 N1 178.8(2) . . ?
C17 N18 C19 116.60(15) . . ?
C17 N18 Co2 122.56(12) . . ?
C19 N18 Co2 120.82(12) . . ?
C23 N22 C21 117.54(15) . . ?
C23 N22 Co2 122.22(12) . . ?
C21 N22 Co2 120.22(13) . . ?
N9 N8 N7 175.3(2) . . ?
O30 C29 C28 119.60(15) . . ?
O30 C29 C24 120.46(15) . . ?
C28 C29 C24 119.91(15) . . ?
N8 N7 Co2 119.67(12) . . ?
N2 N1 Co2 113.88(11) . 2_755 ?
N2 N1 Co1 122.27(11) . . ?
Co2 N1 Co1 96.21(6) 2_755 . ?
N18 C17 C16 126.72(15) . . ?
C15 C16 C11 119.70(17) . . ?
C15 C16 C17 119.17(16) . . ?
C11 C16 C17 120.75(14) . . ?
C29 C28 C27 120.02(18) . . ?
C14 C15 C16 121.17(19) . . ?
O10 C11 C12 119.36(16) . . ?
O10 C11 C16 122.49(15) . . ?
C12 C11 C16 118.12(15) . . ?
N22 C21 C20 111.75(15) . . ?
N22 C23 C24 126.54(15) . . ?
C13 C12 C11 120.89(19) . . ?
C25 C24 C29 118.71(18) . . ?
C25 C24 C23 119.97(17) . . ?
C29 C24 C23 121.05(15) . . ?
C19 C20 C21 112.49(18) . . ?
C26 C27 C28 120.53(19) . . ?
N18 C19 C20 112.53(16) . . ?
C26 C25 C24 120.83(19) . . ?
C15 C14 C13 119.10(18) . . ?
C25 C26 C27 119.97(18) . . ?
C12 C13 C14 120.8(2) . . ?

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
O1 H1B O2 0.840(16) 1.877(18) 2.706(3) 169(3) .
O1 H1A O10 0.860(16) 1.800(17) 2.655(2) 173(3) 2_755
O2 H2B N9 0.847(17) 2.032(19) 2.854(4) 163(3) 1_655
O2 H2A O2 0.791(16) 2.376(8) 2.927(6) 127.7(10) 2_855

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1033265'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H46 Co3 N16 O6.25'
_chemical_formula_sum            'C35 H46 Co3 N16 O6.25'
_chemical_formula_weight         967.67

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'

_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                   14.906(5)
_cell_length_b                   9.326(5)
_cell_length_c                   15.164(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.428(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2106.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21543
_cell_measurement_theta_min      1.34
_cell_measurement_theta_max      25.09

_exptl_crystal_description       Rhombic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998.0
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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            21543
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.09
_reflns_number_total             7395
_reflns_number_gt                5594
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'

_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)+(0.0553P)²+0.8759P] 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         7395
_refine_ls_number_parameters     568
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Co2 Co 0.81704(3) 0.50004(4) 0.40125(3) 0.03875(13) Uani 1 1 d . . .
Co1 Co 0.75003(3) 0.29442(5) 0.25004(3) 0.04130(14) Uani 1 1 d . . .
Co3 Co 0.68298(3) 0.49997(4) 0.09870(3) 0.03879(13) Uani 1 1 d . . .
O31 O 0.64366(14) 0.4045(2) 0.20263(14) 0.0408(5) Uani 1 1 d . . .
O51 O 0.77479(15) 0.3570(2) 0.11739(15) 0.0454(6) Uani 1 1 d . . .
O10 O 0.85642(14) 0.4044(2) 0.29713(14) 0.0415(5) Uani 1 1 d . . .
O30 O 0.72477(15) 0.3570(2) 0.38268(15) 0.0451(6) Uani 1 1 d . . .
N2 N 0.74996(19) 0.6362(3) 0.2498(2) 0.0405(6) Uani 1 1 d . . .
N8 N 0.8852(2) 0.2510(3) 0.4648(2) 0.0525(8) Uani 1 1 d . . .
N39 N 0.5778(2) 0.6314(3) 0.09491(19) 0.0491(7) Uani 1 1 d . . .
H39 H 0.5385 0.5936 0.0537 0.059 Uiso 1 1 calc R . .
N5 N 0.6150(2) 0.2509(3) 0.0357(2) 0.0536(8) Uani 1 1 d . . .
N18 N 0.9225(2) 0.6315(3) 0.40504(19) 0.0498(7) Uani 1 1 d . . .
H18 H 0.9619 0.5935 0.4461 0.060 Uiso 1 1 calc R . .
N1 N 0.7471(2) 0.6383(3) 0.3272(2) 0.0478(7) Uani 1 1 d . . .
N22 N 0.7576(2) 0.5843(3) 0.50338(19) 0.0535(8) Uani 1 1 d . . .
H22 H 0.7810 0.5381 0.5519 0.064 Uiso 1 1 calc R . .
C14 C 1.1199(4) 0.3329(9) 0.2443(4) 0.101(2) Uani 1 1 d . . .
H14 H 1.1796 0.3168 0.2318 0.121 Uiso 1 1 calc R . .
N43 N 0.7423(2) 0.5843(3) -0.00366(19) 0.0522(8) Uani 1 1 d . . .
H43 H 0.7188 0.5382 -0.0522 0.063 Uiso 1 1 calc R . .
N3 N 0.7524(2) 0.6382(3) 0.1728(2) 0.0482(7) Uani 1 1 d . . .
N4 N 0.6137(2) 0.3778(3) 0.01815(19) 0.0504(8) Uani 1 1 d . . .
N7 N 0.8866(2) 0.3779(3) 0.48184(19) 0.0488(7) Uani 1 1 d . . .
C16 C 1.0049(3) 0.4899(5) 0.2948(3) 0.0584(10) Uani 1 1 d . . .
N10 N 0.7498(3) 0.0819(4) 0.2499(3) 0.0671(9) Uani 1 1 d . . .
C50 C 0.8253(2) 0.3030(4) 0.0531(2) 0.0533(9) Uani 1 1 d . . .
N9 N 0.8863(3) 0.1310(4) 0.4513(3) 0.0841(12) Uani 1 1 d . . .
C29 C 0.6746(2) 0.3033(4) 0.4473(2) 0.0514(9) Uani 1 1 d . . .
C49 C 0.8432(3) 0.1572(5) 0.0474(3) 0.0659(11) Uani 1 1 d . . .
H49 H 0.8174 0.0933 0.0860 0.079 Uiso 1 1 calc R . .
C27 C 0.6012(4) 0.1082(6) 0.5157(4) 0.0879(16) Uani 1 1 d . . .
H27 H 0.5891 0.0105 0.5190 0.105 Uiso 1 1 calc R . .
C32 C 0.5568(2) 0.3800(4) 0.2195(2) 0.0487(9) Uani 1 1 d . . .
C38 C 0.5292(3) 0.6339(4) 0.1779(3) 0.0607(11) Uani 1 1 d . . .
H38A H 0.4786 0.6989 0.1707 0.073 Uiso 1 1 calc R . .
H38B H 0.5689 0.6716 0.2247 0.073 Uiso 1 1 calc R . .
C37 C 0.4954(3) 0.4902(5) 0.2054(2) 0.0580(10) Uani 1 1 d . . .
C33 C 0.5301(3) 0.2482(5) 0.2512(3) 0.0665(11) Uani 1 1 d . . .
H33 H 0.5717 0.1745 0.2597 0.080 Uiso 1 1 calc R . .
C11 C 0.9429(2) 0.3799(4) 0.2802(2) 0.0480(9) Uani 1 1 d . . .
C28 C 0.6576(3) 0.1574(5) 0.4528(3) 0.0672(12) Uani 1 1 d . . .
H28 H 0.6840 0.0937 0.4145 0.081 Uiso 1 1 calc R . .
C24 C 0.6382(3) 0.3972(5) 0.5084(3) 0.0627(11) Uani 1 1 d . . .
C45 C 0.8615(3) 0.3972(5) -0.0075(3) 0.0630(11) Uani 1 1 d . . .
C41 C 0.6327(4) 0.7858(4) -0.0232(3) 0.0733(13) Uani 1 1 d . . .
H41A H 0.6281 0.8827 -0.0462 0.088 Uiso 1 1 calc R . .
H41B H 0.5982 0.7236 -0.0631 0.088 Uiso 1 1 calc R . .
C12 C 0.9696(3) 0.2487(5) 0.2489(3) 0.0676(12) Uani 1 1 d . . .
H12 H 0.9280 0.1751 0.2407 0.081 Uiso 1 1 calc R . .
C35 C 0.3795(4) 0.3338(9) 0.2552(4) 0.101(2) Uani 1 1 d . . .
H35 H 0.3197 0.3180 0.2672 0.121 Uiso 1 1 calc R . .
N6 N 0.6133(3) 0.1310(4) 0.0488(3) 0.0839(12) Uani 1 1 d . . .
C48 C 0.8991(4) 0.1081(6) -0.0154(4) 0.0900(16) Uani 1 1 d . . .
H48 H 0.9109 0.0104 -0.0190 0.108 Uiso 1 1 calc R . .
C17 C 0.9710(3) 0.6341(4) 0.3218(3) 0.0621(11) Uani 1 1 d . . .
H17A H 1.0214 0.6994 0.3287 0.075 Uiso 1 1 calc R . .
H17B H 0.9310 0.6711 0.2750 0.075 Uiso 1 1 calc R . .
C19 C 0.9066(3) 0.7810(4) 0.4345(3) 0.0633(11) Uani 1 1 d . . .
H19A H 0.8665 0.8284 0.3917 0.076 Uiso 1 1 calc R . .
H19B H 0.9631 0.8328 0.4368 0.076 Uiso 1 1 calc R . .
C23 C 0.6590(3) 0.5530(5) 0.5001(3) 0.0699(12) Uani 1 1 d . . .
H23A H 0.6314 0.6045 0.5475 0.084 Uiso 1 1 calc R . .
H23B H 0.6325 0.5882 0.4447 0.084 Uiso 1 1 calc R . .
C42 C 0.7294(4) 0.7398(4) -0.0209(3) 0.0718(13) Uani 1 1 d . . .
H42A H 0.7547 0.7634 -0.0769 0.086 Uiso 1 1 calc R . .
H42B H 0.7622 0.7937 0.0247 0.086 Uiso 1 1 calc R . .
C21 C 0.7702(3) 0.7397(4) 0.5210(3) 0.0702(12) Uani 1 1 d . . .
H21A H 0.7451 0.7626 0.5773 0.084 Uiso 1 1 calc R . .
H21B H 0.7371 0.7938 0.4758 0.084 Uiso 1 1 calc R . .
C26 C 0.5628(4) 0.1992(8) 0.5731(4) 0.106(2) Uani 1 1 d . . .
H26 H 0.5236 0.1646 0.6142 0.127 Uiso 1 1 calc R . .
C47 C 0.9377(4) 0.1992(8) -0.0727(4) 0.104(2) Uani 1 1 d . . .
H47 H 0.9774 0.1645 -0.1133 0.124 Uiso 1 1 calc R . .
C15 C 1.0947(3) 0.4633(7) 0.2772(3) 0.0819(15) Uani 1 1 d . . .
H15 H 1.1377 0.5343 0.2880 0.098 Uiso 1 1 calc R . .
C44 C 0.8415(3) 0.5525(5) -0.0006(3) 0.0705(12) Uani 1 1 d . . .
H44A H 0.8689 0.6027 -0.0486 0.085 Uiso 1 1 calc R . .
H44B H 0.8683 0.5888 0.0544 0.085 Uiso 1 1 calc R . .
C20 C 0.8668(4) 0.7861(4) 0.5230(3) 0.0758(14) Uani 1 1 d . . .
H20A H 0.8711 0.8833 0.5456 0.091 Uiso 1 1 calc R . .
H20B H 0.9014 0.7245 0.5632 0.091 Uiso 1 1 calc R . .
C40 C 0.5931(3) 0.7811(4) 0.0662(3) 0.0638(11) Uani 1 1 d . . .
H40A H 0.6335 0.8284 0.1088 0.077 Uiso 1 1 calc R . .
H40B H 0.5366 0.8327 0.0642 0.077 Uiso 1 1 calc R . .
C25 C 0.5825(3) 0.3431(7) 0.5698(3) 0.0880(16) Uani 1 1 d . . .
H25 H 0.5576 0.4051 0.6101 0.106 Uiso 1 1 calc R . .
C46 C 0.9176(3) 0.3425(7) -0.0703(3) 0.0879(16) Uani 1 1 d . . .
H46 H 0.9419 0.4040 -0.1113 0.105 Uiso 1 1 calc R . .
C36 C 0.4054(3) 0.4645(7) 0.2225(3) 0.0823(15) Uani 1 1 d . . .
H36 H 0.3629 0.5360 0.2118 0.099 Uiso 1 1 calc R . .
C13 C 1.0581(4) 0.2269(7) 0.2296(3) 0.0938(18) Uani 1 1 d . . .
H13 H 1.0757 0.1394 0.2064 0.113 Uiso 1 1 calc R . .
C34 C 0.4412(4) 0.2272(7) 0.2700(3) 0.0934(18) Uani 1 1 d . . .
H34 H 0.4232 0.1398 0.2929 0.112 Uiso 1 1 calc R . .
N11A N 0.8108(5) -0.0017(7) 0.2312(4) 0.0597(17) Uani 0.50 1 d P . .
N11B N 0.6886(5) -0.0016(7) 0.2688(4) 0.0617(18) Uani 0.50 1 d P . .
N12B N 0.6368(7) -0.0877(8) 0.2851(6) 0.094(3) Uani 0.50 1 d P . .
N12A N 0.8645(7) -0.0879(8) 0.2142(6) 0.092(3) Uani 0.50 1 d P . .
O1W O 0.7020(7) 1.1172(11) -0.1785(8) 0.130(3) Uiso 0.50 1 d PD A 1
O2W O 1.2441(11) 0.0583(16) 0.2095(11) 0.100(4) Uiso 0.25 1 d P B 1
O3S O 1.2035(6) 0.8791(11) 0.3220(6) 0.123(3) Uiso 0.50 1 d P C 2
H3S H 1.1507 0.8919 0.3063 0.185 Uiso 0.50 1 calc PR C 2
C3S C 1.2488(9) 0.8203(16) 0.2533(9) 0.108(4) Uiso 0.50 1 d P C 2
H3S1 H 1.2504 0.8881 0.2058 0.161 Uiso 0.50 1 calc PR C 2
H3S2 H 1.2185 0.7348 0.2330 0.161 Uiso 0.50 1 calc PR C 2
H3S3 H 1.3090 0.7970 0.2733 0.161 Uiso 0.50 1 calc PR C 2
O3W O 1.2509(9) 0.6957(14) 0.2566(8) 0.168(5) Uiso 0.50 1 d P D 3
C4S C 0.2496(8) -0.0632(13) 0.2542(8) 0.088(3) Uiso 0.50 1 d P E 4
H4S1 H 0.2558 -0.1372 0.2980 0.132 Uiso 0.50 1 calc PR E 4
H4S2 H 0.2952 -0.0746 0.2119 0.132 Uiso 0.50 1 calc PR E 4
H4S3 H 0.1915 -0.0701 0.2247 0.132 Uiso 0.50 1 calc PR E 4
O4S O 0.2576(10) 0.0541(17) 0.2896(11) 0.206(6) Uiso 0.50 1 d P E 4
H4S H 0.2758 0.1125 0.2541 0.308 Uiso 0.50 1 calc PR E 4
H11 H 0.710(7) 1.202(5) -0.165(9) 0.308 Uiso 1 1 d D F 1
H99 H 0.651(4) 1.084(11) -0.169(8) 0.308 Uiso 1 1 d D G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O10 1.926(2) . ?
Co2 O30 1.928(2) . ?
Co2 N7 1.939(3) . ?
Co2 N1 1.978(3) . ?
Co2 N22 1.979(3) . ?
Co2 N18 1.992(3) . ?
Co1 N10 1.982(4) . ?
Co1 O10 1.995(2) . ?
Co1 O31 1.997(2) . ?
Co1 O51 2.141(2) . ?
Co1 O30 2.143(2) . ?
Co3 O31 1.923(2) . ?
Co3 O51 1.923(2) . ?
Co3 N4 1.937(3) . ?
Co3 N3 1.975(3) . ?
Co3 N43 1.982(3) . ?
Co3 N39 1.988(3) . ?
O31 C32 1.350(4) . ?
O51 C50 1.353(4) . ?
O10 C11 1.345(4) . ?
O30 C29 1.354(4) . ?
N2 N3 1.169(4) . ?
N2 N1 1.177(4) . ?
N8 N9 1.138(4) . ?
N8 N7 1.211(4) . ?
N39 C38 1.479(5) . ?
N39 C40 1.483(5) . ?
N39 H39 0.9100 . ?
N5 N6 1.136(5) . ?
N5 N4 1.213(4) . ?
N18 C17 1.481(5) . ?
N18 C19 1.486(5) . ?
N18 H18 0.9100 . ?
N22 C21 1.484(5) . ?
N22 C23 1.497(5) . ?
N22 H22 0.9100 . ?
C14 C13 1.363(8) . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
N43 C42 1.485(5) . ?
N43 C44 1.507(5) . ?
N43 H43 0.9100 . ?
C16 C11 1.392(5) . ?
C16 C15 1.398(6) . ?
C16 C17 1.500(6) . ?
N10 N11A 1.241(8) . ?
N10 N11B 1.243(8) . ?
C50 C49 1.389(6) . ?
C50 C45 1.397(6) . ?
C29 C28 1.387(5) . ?
C29 C24 1.400(6) . ?
C49 C48 1.371(6) . ?
C49 H49 0.9300 . ?
C27 C26 1.360(8) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9300 . ?
C32 C33 1.384(6) . ?
C32 C37 1.386(5) . ?
C38 C37 1.497(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 C36 1.398(6) . ?
C33 C34 1.382(6) . ?
C33 H33 0.9300 . ?
C11 C12 1.377(5) . ?
C28 H28 0.9300 . ?
C24 C25 1.370(6) . ?
C24 C23 1.492(6) . ?
C45 C46 1.390(6) . ?
C45 C44 1.484(6) . ?
C41 C40 1.502(6) . ?
C41 C42 1.503(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C35 C34 1.367(8) . ?
C35 C36 1.377(8) . ?
C35 H35 0.9300 . ?
C48 C47 1.360(8) . ?
C48 H48 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.492(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C21 C20 1.502(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C26 C25 1.376(8) . ?
C26 H26 0.9300 . ?
C47 C46 1.370(8) . ?
C47 H47 0.9300 . ?
C15 H15 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C25 H25 0.9300 . ?
C46 H46 0.9300 . ?
C36 H36 0.9300 . ?
C13 H13 0.9300 . ?
C34 H34 0.9300 . ?
N11A N12A 1.170(10) . ?
N11B N12B 1.148(10) . ?
O1W H11 0.83(2) . ?
O1W H99 0.84(2) . ?
O3S C3S 1.379(14) . ?
O3S H3S 0.8200 . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C4S O4S 1.223(16) . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
O4S H4S 0.8200 . ?

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
O10 Co2 O30 78.48(10) . . ?
O10 Co2 N7 94.08(12) . . ?
O30 Co2 N7 92.55(11) . . ?
O10 Co2 N1 90.44(11) . . ?
O30 Co2 N1 90.73(12) . . ?
N7 Co2 N1 174.87(12) . . ?
O10 Co2 N22 170.81(11) . . ?
O30 Co2 N22 92.80(11) . . ?
N7 Co2 N22 89.17(13) . . ?
N1 Co2 N22 86.72(13) . . ?
O10 Co2 N18 92.34(11) . . ?
O30 Co2 N18 170.73(11) . . ?
N7 Co2 N18 86.73(12) . . ?
N1 Co2 N18 90.66(12) . . ?
N22 Co2 N18 96.43(13) . . ?
N10 Co1 O10 121.06(14) . . ?
N10 Co1 O31 120.82(14) . . ?
O10 Co1 O31 118.11(9) . . ?
N10 Co1 O51 105.77(13) . . ?
O10 Co1 O51 91.72(9) . . ?
O31 Co1 O51 71.80(9) . . ?
N10 Co1 O30 105.83(13) . . ?
O10 Co1 O30 72.10(9) . . ?
O31 Co1 O30 91.69(9) . . ?
O51 Co1 O30 148.40(9) . . ?
O31 Co3 O51 78.34(10) . . ?
O31 Co3 N4 94.11(12) . . ?
O51 Co3 N4 92.43(12) . . ?
O31 Co3 N3 90.37(11) . . ?
O51 Co3 N3 90.92(12) . . ?
N4 Co3 N3 174.87(12) . . ?
O31 Co3 N43 170.87(11) . . ?
O51 Co3 N43 92.98(12) . . ?
N4 Co3 N43 89.05(13) . . ?
N3 Co3 N43 86.90(13) . . ?
O31 Co3 N39 92.39(11) . . ?
O51 Co3 N39 170.64(12) . . ?
N4 Co3 N39 86.88(12) . . ?
N3 Co3 N39 90.45(12) . . ?
N43 Co3 N39 96.34(13) . . ?
C32 O31 Co3 124.2(2) . . ?
C32 O31 Co1 126.7(2) . . ?
Co3 O31 Co1 105.55(10) . . ?
C50 O51 Co3 124.4(2) . . ?
C50 O51 Co1 134.3(2) . . ?
Co3 O51 Co1 100.22(10) . . ?
C11 O10 Co2 124.3(2) . . ?
C11 O10 Co1 126.7(2) . . ?
Co2 O10 Co1 105.44(10) . . ?
C29 O30 Co2 124.2(2) . . ?
C29 O30 Co1 134.7(2) . . ?
Co2 O30 Co1 99.95(10) . . ?
N3 N2 N1 178.1(3) . . ?
N9 N8 N7 177.3(4) . . ?
C38 N39 C40 108.8(3) . . ?
C38 N39 Co3 113.6(2) . . ?
C40 N39 Co3 117.2(3) . . ?
C38 N39 H39 105.4 . . ?
C40 N39 H39 105.4 . . ?
Co3 N39 H39 105.4 . . ?
N6 N5 N4 176.7(4) . . ?
C17 N18 C19 109.3(3) . . ?
C17 N18 Co2 113.5(2) . . ?
C19 N18 Co2 116.7(3) . . ?
C17 N18 H18 105.4 . . ?
C19 N18 H18 105.4 . . ?
Co2 N18 H18 105.4 . . ?
N2 N1 Co2 121.0(2) . . ?
C21 N22 C23 108.3(3) . . ?
C21 N22 Co2 118.1(2) . . ?
C23 N22 Co2 111.6(2) . . ?
C21 N22 H22 106.0 . . ?
C23 N22 H22 106.0 . . ?
Co2 N22 H22 106.0 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C42 N43 C44 108.5(3) . . ?
C42 N43 Co3 117.8(2) . . ?
C44 N43 Co3 111.6(2) . . ?
C42 N43 H43 106.1 . . ?
C44 N43 H43 106.1 . . ?
Co3 N43 H43 106.1 . . ?
N2 N3 Co3 121.3(2) . . ?
N5 N4 Co3 115.6(2) . . ?
N8 N7 Co2 115.8(2) . . ?
C11 C16 C15 118.3(4) . . ?
C11 C16 C17 118.3(3) . . ?
C15 C16 C17 123.2(4) . . ?
N11A N10 N11B 102.2(5) . . ?
N11A N10 Co1 128.9(4) . . ?
N11B N10 Co1 128.9(4) . . ?
O51 C50 C49 121.6(4) . . ?
O51 C50 C45 118.9(4) . . ?
C49 C50 C45 119.6(4) . . ?
O30 C29 C28 120.9(4) . . ?
O30 C29 C24 119.2(3) . . ?
C28 C29 C24 119.8(4) . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C26 C27 C28 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
O31 C32 C33 120.5(4) . . ?
O31 C32 C37 118.5(3) . . ?
C33 C32 C37 121.0(4) . . ?
N39 C38 C37 113.9(3) . . ?
N39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
N39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C32 C37 C36 118.4(4) . . ?
C32 C37 C38 118.7(4) . . ?
C36 C37 C38 122.8(4) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
O10 C11 C12 120.7(3) . . ?
O10 C11 C16 118.7(3) . . ?
C12 C11 C16 120.6(4) . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C25 C24 C29 118.8(4) . . ?
C25 C24 C23 123.3(4) . . ?
C29 C24 C23 117.8(4) . . ?
C46 C45 C50 118.7(4) . . ?
C46 C45 C44 122.4(4) . . ?
C50 C45 C44 118.9(4) . . ?
C40 C41 C42 112.5(4) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C34 C35 C36 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
N18 C17 C16 113.6(3) . . ?
N18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
N18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N18 C19 C20 112.0(3) . . ?
N18 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N18 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C24 C23 N22 113.2(4) . . ?
C24 C23 H23A 108.9 . . ?
N22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N43 C42 C41 113.6(4) . . ?
N43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N22 C21 C20 113.5(4) . . ?
N22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
N22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C26 C25 119.3(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C48 C47 C46 119.6(5) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C45 C44 N43 112.9(4) . . ?
C45 C44 H44A 109.0 . . ?
N43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
N43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C19 C20 C21 113.0(3) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
N39 C40 C41 111.3(3) . . ?
N39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
N39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C24 C25 C26 121.4(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
N12A N11A N10 175.5(8) . . ?
N12B N11B N10 174.4(8) . . ?
H11 O1W H99 116(4) . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S O4S H4S 109.5 . . ?

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
N39 H39 N4 0.91 2.49 3.268(4) 143.9 2_665
N18 H18 N7 0.91 2.48 3.261(4) 144.0 2_766

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.063

