# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_3780_auto
_database_code_depnum_ccdc_archive 'CCDC 2331970'
loop_
_audit_author_name
_audit_author_address
'Koji Nakabayashi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CoWisoq
_chemical_name_systematic        CoWisoq
_chemical_formula_moiety         'C124 H84 Co3 N28 W2, 2(C2 H6 O)'
_chemical_formula_sum            'C128 H96 Co3 N28 O2 W2'
_chemical_formula_weight         2602.81
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.3610(4)
_cell_length_b                   26.9695(5)
_cell_length_c                   15.1714(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.674(3)
_cell_angle_gamma                90
_cell_volume                     5381.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32039
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.7050
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.604
_diffrn_reflns_theta_min         2.524
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  42.00   0.50    6.13    --   -1.00  55.00 150.00  262
  2  ω    -83.00 -56.00   0.50    6.13    --   -1.00  46.00 120.00   54
  3  ω    -37.00  23.00   0.50    6.13    --   -1.00  46.00 120.00  120
  4  ω    -21.00  24.00   0.50    6.13    --    1.90  18.00-120.00   90
  5  ω    -87.00  42.00   0.50    6.13    --    1.90  55.00 -60.00  258
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0043023000
_diffrn_orient_matrix_UB_12      0.0102707000
_diffrn_orient_matrix_UB_13      0.0445335000
_diffrn_orient_matrix_UB_21      -0.0092026000
_diffrn_orient_matrix_UB_22      0.0239824000
_diffrn_orient_matrix_UB_23      -0.0209462000
_diffrn_orient_matrix_UB_31      -0.0529430000
_diffrn_orient_matrix_UB_32      -0.0033410000
_diffrn_orient_matrix_UB_33      -0.0135933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11975
_reflns_number_total             13489
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         13489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+18.0733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C7(H7), C17(H17), C39(H39), C67(H67), C30(H30), C28(H28),
 C57(H57), C40(H40), C49(H49), C8(H8), C24(H24), C47(H47), C60(H60), C27(H27),
 C13(H13), C59(H59), C32(H32), C45(H45), C44(H44), C12(H12), C42(H42), C55(H55),
  C43(H43), C19(H19), C65(H65), C11(H11), C63(H63), C50(H50), C33(H33),
 C10(H10), C35(H35), C22(H22), C21(H21), C64(H64), C62(H62), C20(H20), C54(H54),
  C34(H34), C53(H53), C52(H52)
2.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C)
2.d Idealised tetrahedral OH refined as rotating group:
 O80(H80)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.44651(2) 0.63338(2) 0.74028(2) 0.00973(3) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.01065(11) Uani 1 2 d S . P . .
Co3 Co 0.16713(3) 0.73229(2) 0.46906(3) 0.00996(8) Uani 1 1 d . . . . .
N4 N 0.4721(2) 0.54988(9) 0.59232(19) 0.0144(5) Uani 1 1 d . . . . .
N6 N 0.0626(2) 0.69875(9) 0.50245(18) 0.0131(5) Uani 1 1 d . . . . .
N16 N 0.6657(2) 0.50831(9) 0.58208(19) 0.0148(5) Uani 1 1 d . . . . .
N29 N 0.14696(19) 0.67983(9) 0.37131(18) 0.0129(5) Uani 1 1 d . . . . .
N36 N 0.27285(19) 0.69466(9) 0.56214(18) 0.0123(5) Uani 1 1 d . . . . .
N38 N 0.18357(19) 0.78230(9) 0.57002(18) 0.0134(5) Uani 1 1 d . . . . .
N48 N 0.2688(2) 0.76315(9) 0.42800(19) 0.0143(5) Uani 1 1 d . . . . .
N58 N 0.4951(2) 0.56072(10) 0.40210(19) 0.0154(5) Uani 1 1 d . . . . .
N68 N 0.06551(19) 0.77260(9) 0.37674(18) 0.0122(5) Uani 1 1 d . . . . .
C37 C 0.3361(2) 0.67460(11) 0.6251(2) 0.0109(5) Uani 1 1 d . . . . .
C5 C 0.4608(2) 0.57815(11) 0.6446(2) 0.0125(6) Uani 1 1 d . . . . .
C69 C 0.0199(2) 0.80506(11) 0.3295(2) 0.0117(6) Uani 1 1 d . . . . .
N70 N 0.5620(2) 0.69186(11) 0.6184(2) 0.0202(6) Uani 1 1 d . . . . .
C15 C -0.0252(2) 0.72031(11) 0.4886(2) 0.0131(6) Uani 1 1 d . . . . .
H15 H -0.037408 0.752903 0.462722 0.016 Uiso 1 1 calc R U . . .
C73 C 0.4682(2) 0.57938(12) 0.8514(2) 0.0182(6) Uani 1 1 d . . . . .
N74 N 0.6908(2) 0.60089(11) 0.8521(2) 0.0227(6) Uani 1 1 d . . . . .
C25 C 0.7033(3) 0.52865(12) 0.6725(2) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.656336 0.541491 0.696421 0.023 Uiso 1 1 calc R U . . .
C66 C 0.4647(3) 0.59062(13) 0.2424(3) 0.0222(7) Uani 1 1 d . . . . .
N76 N 0.2381(2) 0.56266(10) 0.6621(2) 0.0185(6) Uani 1 1 d . . . . .
C75 C 0.6071(3) 0.61257(12) 0.8109(2) 0.0167(6) Uani 1 1 d . . . . .
C79 C 0.3518(2) 0.66308(11) 0.8097(2) 0.0147(6) Uani 1 1 d . . . . .
C7 C 0.0802(2) 0.65143(11) 0.5394(2) 0.0156(6) Uani 1 1 d . . . . .
H7 H 0.142133 0.635485 0.547700 0.019 Uiso 1 1 calc R U . . .
C71 C 0.5231(2) 0.67146(11) 0.6614(2) 0.0145(6) Uani 1 1 d . . . . .
N78 N 0.3045(2) 0.68093(11) 0.8475(2) 0.0209(6) Uani 1 1 d . . . . .
C17 C 0.7317(2) 0.49095(11) 0.5495(2) 0.0154(6) Uani 1 1 d . . . . .
H17 H 0.706386 0.477187 0.486597 0.018 Uiso 1 1 calc R U . . .
C39 C 0.2011(2) 0.76612(12) 0.6617(2) 0.0163(6) Uani 1 1 d . . . . .
H39 H 0.204200 0.731441 0.673542 0.020 Uiso 1 1 calc R U . . .
N72 N 0.4778(3) 0.54863(12) 0.9078(2) 0.0310(7) Uani 1 1 d . . . . .
C67 C 0.4799(3) 0.55265(12) 0.3112(2) 0.0192(7) Uani 1 1 d . . . . .
H67 H 0.479112 0.519274 0.290869 0.023 Uiso 1 1 calc R U . . .
C14 C -0.1013(2) 0.69715(11) 0.5106(2) 0.0131(6) Uani 1 1 d . . . . .
C30 C 0.0549(2) 0.67064(11) 0.3053(2) 0.0152(6) Uani 1 1 d . . . . .
H30 H -0.001149 0.687724 0.309329 0.018 Uiso 1 1 calc R U . . .
C28 C 0.2279(2) 0.65376(12) 0.3677(2) 0.0154(6) Uani 1 1 d . . . . .
H28 H 0.293895 0.659243 0.416294 0.018 Uiso 1 1 calc R U . . .
C57 C 0.3637(2) 0.77290(11) 0.4883(2) 0.0163(6) Uani 1 1 d . . . . .
H57 H 0.382216 0.768031 0.555255 0.020 Uiso 1 1 calc R U . . .
C41 C 0.2080(2) 0.84957(12) 0.7207(2) 0.0177(6) Uani 1 1 d . . . . .
C9 C -0.0821(2) 0.64877(11) 0.5512(2) 0.0153(6) Uani 1 1 d . . . . .
C77 C 0.3099(2) 0.58751(11) 0.6900(2) 0.0144(6) Uani 1 1 d . . . . .
C46 C 0.1857(2) 0.86623(12) 0.6258(2) 0.0176(6) Uani 1 1 d . . . . .
C40 C 0.2142(3) 0.79758(12) 0.7357(2) 0.0190(6) Uani 1 1 d . . . . .
H40 H 0.227658 0.784655 0.797897 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1193(3) 0.61116(11) 0.2232(2) 0.0171(6) Uani 1 1 d . . . . .
C49 C 0.2419(2) 0.77094(12) 0.3309(2) 0.0170(6) Uani 1 1 d . . . . .
H49 H 0.173877 0.764371 0.287423 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0117(3) 0.62660(12) 0.5646(2) 0.0184(6) Uani 1 1 d . . . . .
H8 H 0.027239 0.594255 0.591383 0.022 Uiso 1 1 calc R U . . .
C24 C 0.8045(3) 0.53141(13) 0.7300(2) 0.0206(7) Uani 1 1 d . . . . .
H24 H 0.826627 0.545903 0.792200 0.025 Uiso 1 1 calc R U . . .
C47 C 0.1755(2) 0.83084(11) 0.5533(2) 0.0160(6) Uani 1 1 d . . . . .
H47 H 0.162324 0.842287 0.490160 0.019 Uiso 1 1 calc R U . . .
C60 C 0.4820(3) 0.64858(13) 0.3692(3) 0.0241(7) Uani 1 1 d . . . . .
H60 H 0.483465 0.681446 0.392210 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2160(3) 0.62012(12) 0.2962(2) 0.0179(6) Uani 1 1 d . . . . .
H27 H 0.273434 0.602764 0.295943 0.022 Uiso 1 1 calc R U . . .
C13 C -0.1947(2) 0.72109(12) 0.4956(2) 0.0153(6) Uani 1 1 d . . . . .
H13 H -0.208401 0.753309 0.468063 0.018 Uiso 1 1 calc R U . . .
C31 C 0.0357(2) 0.63679(12) 0.2293(2) 0.0164(6) Uani 1 1 d . . . . .
C59 C 0.4974(3) 0.60938(12) 0.4304(3) 0.0208(7) Uani 1 1 d . . . . .
H59 H 0.510218 0.616013 0.495782 0.025 Uiso 1 1 calc R U . . .
C32 C -0.0639(3) 0.62979(13) 0.1579(2) 0.0216(7) Uani 1 1 d . . . . .
H32 H -0.119884 0.646478 0.162777 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8388(2) 0.49166(11) 0.6034(2) 0.0167(6) Uani 1 1 d . . . . .
C45 C 0.1747(3) 0.91775(12) 0.6045(3) 0.0235(7) Uani 1 1 d . . . . .
H45 H 0.158433 0.929137 0.540779 0.028 Uiso 1 1 calc R U . . .
C44 C 0.1879(3) 0.95086(13) 0.6772(3) 0.0274(8) Uani 1 1 d . . . . .
H44 H 0.180169 0.985349 0.663457 0.033 Uiso 1 1 calc R U . . .
C56 C 0.4385(2) 0.79030(11) 0.4569(2) 0.0171(6) Uani 1 1 d . . . . .
C12 C -0.2648(3) 0.69761(12) 0.5210(2) 0.0189(6) Uani 1 1 d . . . . .
H12 H -0.327104 0.713669 0.511096 0.023 Uiso 1 1 calc R U . . .
C42 C 0.2221(3) 0.88488(13) 0.7943(3) 0.0227(7) Uani 1 1 d . . . . .
H42 H 0.237896 0.874305 0.858413 0.027 Uiso 1 1 calc R U . . .
C61 C 0.4641(3) 0.64045(13) 0.2717(3) 0.0240(7) Uani 1 1 d . . . . .
C23 C 0.8766(2) 0.51256(12) 0.6966(2) 0.0183(6) Uani 1 1 d . . . . .
O80 O 0.7767(3) 0.50038(12) 0.9305(2) 0.0478(8) Uani 1 1 d . . . . .
H80 H 0.748570 0.527854 0.910544 0.072 Uiso 1 1 calc R U . . .
C55 C 0.5404(3) 0.79921(12) 0.5233(3) 0.0219(7) Uani 1 1 d . . . . .
H55 H 0.559347 0.794499 0.590321 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2129(3) 0.93434(14) 0.7720(3) 0.0268(8) Uani 1 1 d . . . . .
H43 H 0.223445 0.957982 0.821559 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9074(3) 0.47342(13) 0.5653(3) 0.0233(7) Uani 1 1 d . . . . .
H19 H 0.882346 0.459197 0.502756 0.028 Uiso 1 1 calc R U . . .
C65 C 0.4517(3) 0.57934(15) 0.1473(3) 0.0295(8) Uani 1 1 d . . . . .
H65 H 0.453558 0.545916 0.128299 0.035 Uiso 1 1 calc R U . . .
C11 C -0.2452(3) 0.64972(13) 0.5619(3) 0.0226(7) Uani 1 1 d . . . . .
H11 H -0.294146 0.634073 0.579940 0.027 Uiso 1 1 calc R U . . .
C63 C 0.4324(3) 0.66652(17) 0.1104(3) 0.0379(10) Uani 1 1 d . . . . .
H63 H 0.419701 0.692177 0.064097 0.045 Uiso 1 1 calc R U . . .
C50 C 0.3091(3) 0.78765(13) 0.2953(3) 0.0225(7) Uani 1 1 d . . . . .
H50 H 0.287316 0.792606 0.227937 0.027 Uiso 1 1 calc R U . . .
C33 C -0.0788(3) 0.59887(13) 0.0821(3) 0.0250(7) Uani 1 1 d . . . . .
H33 H -0.145235 0.594527 0.033555 0.030 Uiso 1 1 calc R U . . .
C10 C -0.1567(3) 0.62552(12) 0.5759(3) 0.0215(7) Uani 1 1 d . . . . .
H10 H -0.145187 0.593037 0.602386 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1008(3) 0.57887(12) 0.1440(2) 0.0219(7) Uani 1 1 d . . . . .
H35 H 0.155411 0.561101 0.138603 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9832(3) 0.51508(14) 0.7503(3) 0.0251(7) Uani 1 1 d . . . . .
H22 H 1.009657 0.528876 0.813233 0.030 Uiso 1 1 calc R U . . .
C21 C 1.0480(3) 0.49757(15) 0.7113(3) 0.0284(8) Uani 1 1 d . . . . .
H21 H 1.119357 0.499823 0.747105 0.034 Uiso 1 1 calc R U . . .
C64 C 0.4363(3) 0.61728(17) 0.0826(3) 0.0358(9) Uani 1 1 d . . . . .
H64 H 0.428287 0.610104 0.018620 0.043 Uiso 1 1 calc R U . . .
C62 C 0.4465(3) 0.67862(15) 0.2023(3) 0.0331(9) Uani 1 1 d . . . . .
H62 H 0.444461 0.712315 0.219720 0.040 Uiso 1 1 calc R U . . .
C51 C 0.4103(3) 0.79766(13) 0.3570(3) 0.0220(7) Uani 1 1 d . . . . .
C20 C 1.0099(3) 0.47635(15) 0.6190(3) 0.0286(8) Uani 1 1 d . . . . .
H20 H 1.055882 0.463894 0.593471 0.034 Uiso 1 1 calc R U . . .
C82 C 0.7998(4) 0.43419(16) 1.0419(3) 0.0419(10) Uani 1 1 d . . . . .
H82A H 0.760964 0.411357 0.989797 0.063 Uiso 1 1 calc R U . . .
H82B H 0.791467 0.424755 1.100689 0.063 Uiso 1 1 calc R U . . .
H82C H 0.871886 0.432579 1.053327 0.063 Uiso 1 1 calc R U . . .
C54 C 0.6107(3) 0.81460(13) 0.4895(3) 0.0269(8) Uani 1 1 d . . . . .
H54 H 0.678690 0.820663 0.533532 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0037(3) 0.57342(13) 0.0753(3) 0.0265(8) Uani 1 1 d . . . . .
H34 H -0.008098 0.552045 0.022086 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5837(3) 0.82161(14) 0.3901(3) 0.0327(9) Uani 1 1 d . . . . .
H53 H 0.633825 0.832053 0.368053 0.039 Uiso 1 1 calc R U . . .
C52 C 0.4862(3) 0.81357(14) 0.3250(3) 0.0285(8) Uani 1 1 d . . . . .
H52 H 0.469030 0.818599 0.258309 0.034 Uiso 1 1 calc R U . . .
C81 C 0.7613(4) 0.48623(16) 1.0140(3) 0.0369(9) Uani 1 1 d . . . . .
H81A H 0.688011 0.487883 1.000643 0.044 Uiso 1 1 calc R U . . .
H81B H 0.798151 0.509259 1.067483 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C37 2.140(3) . ?
W1 C5 2.146(3) . ?
W1 C69 2.134(3) 4_676 ?
W1 C73 2.154(3) . ?
W1 C75 2.190(3) . ?
W1 C79 2.180(3) . ?
W1 C71 2.180(3) . ?
W1 C77 2.182(3) . ?
Co2 N4 2.094(3) . ?
Co2 N4 2.094(3) 3_666 ?
Co2 N16 2.210(3) 3_666 ?
Co2 N16 2.211(3) . ?
Co2 N58 2.193(3) 3_666 ?
Co2 N58 2.193(3) . ?
Co3 N6 1.985(3) . ?
Co3 N29 1.985(3) . ?
Co3 N36 1.899(3) . ?
Co3 N38 1.983(3) . ?
Co3 N48 1.986(3) . ?
Co3 N68 1.906(3) . ?
N4 C5 1.158(4) . ?
N6 C15 1.327(4) . ?
N6 C7 1.376(4) . ?
N16 C25 1.371(4) . ?
N16 C17 1.318(4) . ?
N29 C30 1.323(4) . ?
N29 C28 1.378(4) . ?
N36 C37 1.155(4) . ?
N38 C39 1.381(4) . ?
N38 C47 1.330(4) . ?
N48 C57 1.327(4) . ?
N48 C49 1.381(4) . ?
N58 C67 1.325(4) . ?
N58 C59 1.377(4) . ?
N68 C69 1.154(4) . ?
N70 C71 1.155(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.411(4) . ?
C73 N72 1.159(4) . ?
N74 C75 1.154(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.365(5) . ?
C66 C67 1.415(5) . ?
C66 C61 1.417(5) . ?
C66 C65 1.412(5) . ?
N76 C77 1.158(4) . ?
C79 N78 1.154(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.422(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.359(5) . ?
C67 H67 0.9500 . ?
C14 C9 1.422(4) . ?
C14 C13 1.422(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.372(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.419(4) . ?
C41 C46 1.417(5) . ?
C41 C40 1.418(5) . ?
C41 C42 1.419(5) . ?
C9 C8 1.411(4) . ?
C9 C10 1.416(4) . ?
C46 C47 1.418(5) . ?
C46 C45 1.421(5) . ?
C40 H40 0.9500 . ?
C26 C27 1.406(5) . ?
C26 C31 1.421(5) . ?
C26 C35 1.420(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(5) . ?
C8 H8 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.417(5) . ?
C47 H47 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.366(5) . ?
C60 C61 1.413(5) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.369(4) . ?
C31 C32 1.418(4) . ?
C59 H59 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.367(5) . ?
C18 C23 1.413(5) . ?
C18 C19 1.415(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.372(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.408(6) . ?
C56 C55 1.425(5) . ?
C56 C51 1.417(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(5) . ?
C61 C62 1.420(5) . ?
C23 C22 1.418(5) . ?
O80 H80 0.8400 . ?
O80 C81 1.422(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.368(5) . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(5) . ?
C65 H65 0.9500 . ?
C65 C64 1.373(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.367(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.401(6) . ?
C63 C62 1.366(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(5) . ?
C10 H10 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.405(5) . ?
C64 H64 0.9500 . ?
C62 H62 0.9500 . ?
C51 C52 1.426(5) . ?
C20 H20 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.506(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.411(6) . ?
C34 H34 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.368(6) . ?
C52 H52 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?

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
C37 W1 C5 92.80(11) . . ?
C37 W1 C73 144.85(12) . . ?
C37 W1 C75 145.28(12) . . ?
C37 W1 C79 78.60(11) . . ?
C37 W1 C71 71.27(11) . . ?
C37 W1 C77 75.03(11) . . ?
C5 W1 C73 92.13(12) . . ?
C5 W1 C75 77.60(11) . . ?
C5 W1 C79 146.02(11) . . ?
C5 W1 C71 75.50(11) . . ?
C5 W1 C77 71.73(11) . . ?
C69 W1 C37 97.41(11) 4_676 . ?
C69 W1 C5 144.32(11) 4_676 . ?
C69 W1 C73 98.62(11) 4_676 . ?
C69 W1 C75 74.60(11) 4_676 . ?
C69 W1 C79 69.66(11) 4_676 . ?
C69 W1 C71 75.66(11) 4_676 . ?
C69 W1 C77 143.95(11) 4_676 . ?
C73 W1 C75 69.56(12) . . ?
C73 W1 C79 78.02(12) . . ?
C73 W1 C71 143.29(12) . . ?
C73 W1 C77 73.60(12) . . ?
C79 W1 C75 126.63(12) . . ?
C79 W1 C71 129.97(11) . . ?
C79 W1 C77 74.29(11) . . ?
C71 W1 C75 74.02(12) . . ?
C71 W1 C77 131.02(11) . . ?
C77 W1 C75 130.41(12) . . ?
N4 Co2 N4 180.0 . 3_666 ?
N4 Co2 N16 89.42(10) . 3_666 ?
N4 Co2 N16 90.58(10) 3_666 3_666 ?
N4 Co2 N16 90.58(10) . . ?
N4 Co2 N16 89.42(10) 3_666 . ?
N4 Co2 N58 90.61(10) . . ?
N4 Co2 N58 89.39(10) . 3_666 ?
N4 Co2 N58 90.61(10) 3_666 3_666 ?
N4 Co2 N58 89.39(10) 3_666 . ?
N16 Co2 N16 180.0 3_666 . ?
N58 Co2 N16 92.31(10) . . ?
N58 Co2 N16 87.69(10) . 3_666 ?
N58 Co2 N16 92.31(10) 3_666 3_666 ?
N58 Co2 N16 87.70(10) 3_666 . ?
N58 Co2 N58 180.0 . 3_666 ?
N6 Co3 N29 88.13(10) . . ?
N6 Co3 N48 176.28(11) . . ?
N29 Co3 N48 88.25(11) . . ?
N36 Co3 N6 91.57(11) . . ?
N36 Co3 N29 90.46(11) . . ?
N36 Co3 N38 88.70(11) . . ?
N36 Co3 N48 89.32(11) . . ?
N36 Co3 N68 177.26(11) . . ?
N38 Co3 N6 88.88(11) . . ?
N38 Co3 N29 176.88(11) . . ?
N38 Co3 N48 94.75(11) . . ?
N68 Co3 N6 90.76(11) . . ?
N68 Co3 N29 91.07(11) . . ?
N68 Co3 N38 89.89(11) . . ?
N68 Co3 N48 88.45(10) . . ?
C5 N4 Co2 177.2(2) . . ?
C15 N6 Co3 121.9(2) . . ?
C15 N6 C7 118.6(3) . . ?
C7 N6 Co3 119.5(2) . . ?
C25 N16 Co2 120.4(2) . . ?
C17 N16 Co2 121.8(2) . . ?
C17 N16 C25 117.7(3) . . ?
C30 N29 Co3 120.1(2) . . ?
C30 N29 C28 118.5(3) . . ?
C28 N29 Co3 121.4(2) . . ?
C37 N36 Co3 173.6(2) . . ?
C39 N38 Co3 118.7(2) . . ?
C47 N38 Co3 123.2(2) . . ?
C47 N38 C39 118.1(3) . . ?
C57 N48 Co3 123.2(2) . . ?
C57 N48 C49 118.4(3) . . ?
C49 N48 Co3 118.2(2) . . ?
C67 N58 Co2 122.0(2) . . ?
C67 N58 C59 117.0(3) . . ?
C59 N58 Co2 120.7(2) . . ?
C69 N68 Co3 164.9(2) . . ?
N36 C37 W1 176.2(2) . . ?
N4 C5 W1 176.5(3) . . ?
N68 C69 W1 175.2(3) . 4_575 ?
N6 C15 H15 118.4 . . ?
N6 C15 C14 123.1(3) . . ?
C14 C15 H15 118.4 . . ?
N72 C73 W1 176.7(3) . . ?
N16 C25 H25 118.3 . . ?
C24 C25 N16 123.5(3) . . ?
C24 C25 H25 118.3 . . ?
C67 C66 C61 118.3(3) . . ?
C65 C66 C67 121.1(3) . . ?
C65 C66 C61 120.7(3) . . ?
N74 C75 W1 176.5(3) . . ?
N78 C79 W1 176.6(3) . . ?
N6 C7 H7 118.9 . . ?
C8 C7 N6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
N70 C71 W1 178.8(3) . . ?
N16 C17 H17 118.2 . . ?
N16 C17 C18 123.6(3) . . ?
C18 C17 H17 118.2 . . ?
N38 C39 H39 118.5 . . ?
C40 C39 N38 122.9(3) . . ?
C40 C39 H39 118.5 . . ?
N58 C67 C66 124.1(3) . . ?
N58 C67 H67 117.9 . . ?
C66 C67 H67 117.9 . . ?
C15 C14 C9 118.3(3) . . ?
C15 C14 C13 122.1(3) . . ?
C13 C14 C9 119.6(3) . . ?
N29 C30 H30 118.4 . . ?
N29 C30 C31 123.3(3) . . ?
C31 C30 H30 118.4 . . ?
N29 C28 H28 119.0 . . ?
C27 C28 N29 122.0(3) . . ?
C27 C28 H28 119.0 . . ?
N48 C57 H57 118.7 . . ?
N48 C57 C56 122.7(3) . . ?
C56 C57 H57 118.7 . . ?
C46 C41 C40 116.8(3) . . ?
C46 C41 C42 119.3(3) . . ?
C40 C41 C42 123.9(3) . . ?
C8 C9 C14 117.4(3) . . ?
C8 C9 C10 123.6(3) . . ?
C10 C9 C14 119.0(3) . . ?
N76 C77 W1 178.6(3) . . ?
C41 C46 C47 119.0(3) . . ?
C41 C46 C45 120.0(3) . . ?
C47 C46 C45 121.0(3) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C27 C26 C31 117.2(3) . . ?
C27 C26 C35 124.2(3) . . ?
C35 C26 C31 118.5(3) . . ?
N48 C49 H49 118.8 . . ?
C50 C49 N48 122.4(3) . . ?
C50 C49 H49 118.8 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
N38 C47 C46 122.7(3) . . ?
N38 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.3(3) . . ?
C61 C60 H60 119.9 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C30 C31 C26 118.5(3) . . ?
C30 C31 C32 121.2(3) . . ?
C32 C31 C26 120.3(3) . . ?
N58 C59 H59 118.4 . . ?
C60 C59 N58 123.2(3) . . ?
C60 C59 H59 118.4 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C23 C18 C17 118.2(3) . . ?
C23 C18 C19 119.8(3) . . ?
C19 C18 C17 122.0(3) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 C46 119.2(3) . . ?
C44 C45 H45 120.4 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C57 C56 C55 121.3(3) . . ?
C51 C56 C57 118.4(3) . . ?
C51 C56 C55 120.2(3) . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C66 C61 C62 118.5(3) . . ?
C60 C61 C66 117.0(3) . . ?
C60 C61 C62 124.5(4) . . ?
C24 C23 C22 123.5(3) . . ?
C18 C23 C24 117.4(3) . . ?
C18 C23 C22 119.1(3) . . ?
C81 O80 H80 109.5 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119.3(3) . . ?
C54 C55 H55 120.3 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C66 C65 H65 120.4 . . ?
C64 C65 C66 119.2(4) . . ?
C64 C65 H65 120.4 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.8(4) . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C26 C35 H35 120.1 . . ?
C34 C35 C26 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C65 C64 C63 120.3(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C56 C51 C52 118.5(3) . . ?
C50 C51 C56 117.5(3) . . ?
C50 C51 C52 124.0(3) . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 120.9(3) . . ?
C53 C54 H54 119.5 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
O80 C81 C82 109.3(4) . . ?
O80 C81 H81A 109.8 . . ?
O80 C81 H81B 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.3 . . ?

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
Co2 N16 C25 C24 174.8(3) . . . . ?
Co2 N16 C17 C18 -174.4(2) . . . . ?
Co2 N58 C67 C66 172.6(2) . . . . ?
Co2 N58 C59 C60 -171.7(3) . . . . ?
Co3 N6 C15 C14 179.2(2) . . . . ?
Co3 N6 C7 C8 179.4(2) . . . . ?
Co3 N29 C30 C31 174.9(2) . . . . ?
Co3 N29 C28 C27 -174.9(2) . . . . ?
Co3 N38 C39 C40 179.4(3) . . . . ?
Co3 N38 C47 C46 178.9(2) . . . . ?
Co3 N48 C57 C56 173.5(2) . . . . ?
Co3 N48 C49 C50 -174.0(3) . . . . ?
N6 C15 C14 C9 1.2(5) . . . . ?
N6 C15 C14 C13 179.7(3) . . . . ?
N6 C7 C8 C9 1.5(5) . . . . ?
N16 C25 C24 C23 -0.1(5) . . . . ?
N16 C17 C18 C23 -0.6(5) . . . . ?
N16 C17 C18 C19 -178.9(3) . . . . ?
N29 C30 C31 C26 0.1(5) . . . . ?
N29 C30 C31 C32 -177.2(3) . . . . ?
N29 C28 C27 C26 0.1(5) . . . . ?
N38 C39 C40 C41 1.4(5) . . . . ?
N48 C57 C56 C55 -178.3(3) . . . . ?
N48 C57 C56 C51 0.2(5) . . . . ?
N48 C49 C50 C51 0.2(5) . . . . ?
C15 N6 C7 C8 -1.8(5) . . . . ?
C15 C14 C9 C8 -1.5(4) . . . . ?
C15 C14 C9 C10 178.4(3) . . . . ?
C15 C14 C13 C12 -177.9(3) . . . . ?
C25 N16 C17 C18 0.8(5) . . . . ?
C25 C24 C23 C18 0.3(5) . . . . ?
C25 C24 C23 C22 178.2(3) . . . . ?
C66 C61 C62 C63 -1.1(6) . . . . ?
C66 C65 C64 C63 -0.7(6) . . . . ?
C7 N6 C15 C14 0.4(4) . . . . ?
C17 N16 C25 C24 -0.5(5) . . . . ?
C17 C18 C23 C24 0.0(4) . . . . ?
C17 C18 C23 C22 -178.0(3) . . . . ?
C17 C18 C19 C20 178.0(3) . . . . ?
C39 N38 C47 C46 1.0(4) . . . . ?
C67 N58 C59 C60 1.9(5) . . . . ?
C67 C66 C61 C60 1.9(5) . . . . ?
C67 C66 C61 C62 -178.5(3) . . . . ?
C67 C66 C65 C64 179.5(4) . . . . ?
C14 C9 C8 C7 0.2(5) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
C14 C13 C12 C11 -0.1(5) . . . . ?
C30 N29 C28 C27 2.3(5) . . . . ?
C30 C31 C32 C33 176.1(3) . . . . ?
C28 N29 C30 C31 -2.4(4) . . . . ?
C57 N48 C49 C50 0.7(5) . . . . ?
C57 C56 C55 C54 178.1(3) . . . . ?
C57 C56 C51 C50 0.7(5) . . . . ?
C57 C56 C51 C52 -178.0(3) . . . . ?
C41 C46 C47 N38 1.6(5) . . . . ?
C41 C46 C45 C44 1.3(5) . . . . ?
C41 C42 C43 C44 1.0(5) . . . . ?
C9 C14 C13 C12 0.6(5) . . . . ?
C46 C41 C40 C39 1.2(5) . . . . ?
C46 C41 C42 C43 0.8(5) . . . . ?
C46 C45 C44 C43 0.5(5) . . . . ?
C40 C41 C46 C47 -2.7(4) . . . . ?
C40 C41 C46 C45 177.8(3) . . . . ?
C40 C41 C42 C43 -178.9(3) . . . . ?
C26 C31 C32 C33 -1.2(5) . . . . ?
C26 C35 C34 C33 -0.7(5) . . . . ?
C49 N48 C57 C56 -0.9(4) . . . . ?
C49 C50 C51 C56 -0.8(5) . . . . ?
C49 C50 C51 C52 177.7(3) . . . . ?
C8 C9 C10 C11 179.1(3) . . . . ?
C24 C23 C22 C21 -177.6(3) . . . . ?
C47 N38 C39 C40 -2.6(5) . . . . ?
C47 C46 C45 C44 -178.2(3) . . . . ?
C60 C61 C62 C63 178.4(4) . . . . ?
C27 C26 C31 C30 2.3(4) . . . . ?
C27 C26 C31 C32 179.6(3) . . . . ?
C27 C26 C35 C34 -178.6(3) . . . . ?
C13 C14 C9 C8 -180.0(3) . . . . ?
C13 C14 C9 C10 -0.1(5) . . . . ?
C13 C12 C11 C10 -0.8(5) . . . . ?
C31 C26 C27 C28 -2.4(5) . . . . ?
C31 C26 C35 C34 0.5(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C59 N58 C67 C66 -0.9(5) . . . . ?
C59 C60 C61 C66 -1.1(5) . . . . ?
C59 C60 C61 C62 179.4(3) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C45 C46 C47 N38 -178.8(3) . . . . ?
C45 C44 C43 C42 -1.7(6) . . . . ?
C56 C55 C54 C53 -0.2(5) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
C12 C11 C10 C9 1.2(5) . . . . ?
C42 C41 C46 C47 177.6(3) . . . . ?
C42 C41 C46 C45 -1.9(5) . . . . ?
C42 C41 C40 C39 -179.1(3) . . . . ?
C61 C66 C67 N58 -1.0(5) . . . . ?
C61 C66 C65 C64 -1.3(6) . . . . ?
C61 C60 C59 N58 -0.9(5) . . . . ?
C23 C18 C19 C20 -0.3(5) . . . . ?
C23 C22 C21 C20 -1.0(6) . . . . ?
C55 C56 C51 C50 179.2(3) . . . . ?
C55 C56 C51 C52 0.6(5) . . . . ?
C55 C54 C53 C52 0.5(6) . . . . ?
C19 C18 C23 C24 178.4(3) . . . . ?
C19 C18 C23 C22 0.3(5) . . . . ?
C65 C66 C67 N58 178.2(3) . . . . ?
C65 C66 C61 C60 -177.3(3) . . . . ?
C65 C66 C61 C62 2.2(5) . . . . ?
C50 C51 C52 C53 -178.8(4) . . . . ?
C10 C9 C8 C7 -179.7(3) . . . . ?
C35 C26 C27 C28 176.8(3) . . . . ?
C35 C26 C31 C30 -176.9(3) . . . . ?
C35 C26 C31 C32 0.4(5) . . . . ?
C22 C21 C20 C19 1.1(6) . . . . ?
C64 C63 C62 C61 -0.9(6) . . . . ?
C62 C63 C64 C65 1.9(7) . . . . ?
C51 C56 C55 C54 -0.4(5) . . . . ?
C54 C53 C52 C51 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.838
####################################################################### 
# 
# 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_exp_3779_auto
_database_code_depnum_ccdc_archive 'CCDC 2331971'
loop_
_audit_author_name
_audit_author_address
'Koji Nakabayashi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CoWisoq
_chemical_name_systematic        CoWisoq
_chemical_formula_moiety         'C124 H84 Co3 N28 W2, 2(C2 H6 O)'
_chemical_formula_sum            'C128 H96 Co3 N28 O2 W2'
_chemical_formula_weight         2602.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co3W2C1H1N1O1
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'
Co Co 0.3494 0.9721 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.5941(3)
_cell_length_b                   27.4938(5)
_cell_length_c                   15.2877(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.698(3)
_cell_angle_gamma                90
_cell_volume                     5659.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32367
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.6330
_cell_measurement_theta_min      2.5420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            85459
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.439
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  87.00   0.50    7.27    --   -1.00  28.00  90.00   84
  2  ω    -74.00 -47.00   0.50    7.27    --   -1.00  28.00  90.00   54
  3  ω    -89.00 -59.00   0.50    7.27    --   -1.00  55.00 -60.00   60
  4  ω    -28.00  88.00   0.50    7.27    --   -1.00  55.00 -60.00  232
  5  ω      3.00  29.00   0.50    7.27    --   -1.00  55.00   0.00   52
  6  ω     43.00  87.00   0.50    7.27    --   -1.00  55.00   0.00   88
  7  ω     12.00  89.00   0.50    7.27    --    1.70   0.00 150.00  154
  8  ω    -27.00  -2.00   0.50    7.27    --    1.70   0.00 150.00   50
  9  ω    -76.00 -51.00   0.50    7.27    --    1.70   0.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048943000
_diffrn_orient_matrix_UB_12      0.0110127000
_diffrn_orient_matrix_UB_13      0.0435354000
_diffrn_orient_matrix_UB_21      -0.0127616000
_diffrn_orient_matrix_UB_22      0.0228592000
_diffrn_orient_matrix_UB_23      -0.0230438000
_diffrn_orient_matrix_UB_31      -0.0508781000
_diffrn_orient_matrix_UB_32      -0.0046744000
_diffrn_orient_matrix_UB_33      -0.0101196000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12471
_reflns_number_total             14112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14112
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+4.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C25(H25), C7(H7), C17(H17), C39(H39), C67(H67), C30(H30), C28(H28),
 C57(H57), C40(H40), C49(H49), C8(H8), C24(H24), C47(H47), C60(H60), C27(H27),
 C13(H13), C59(H59), C32(H32), C45(H45), C44(H44), C12(H12), C42(H42), C55(H55),
  C43(H43), C19(H19), C65(H65), C11(H11), C63(H63), C50(H50), C33(H33),
 C10(H10), C35(H35), C22(H22), C21(H21), C64(H64), C62(H62), C20(H20), C54(H54),
  C34(H34), C53(H53), C52(H52)
2.c Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C)
2.d Idealised tetrahedral OH refined as rotating group:
 O80(H80)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.45498(2) 0.62770(2) 0.75061(2) 0.01524(3) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.01958(9) Uani 1 2 d S . P . .
Co3 Co 0.17918(2) 0.73328(2) 0.47776(2) 0.02120(7) Uani 1 1 d . . . . .
N4 N 0.47422(15) 0.54804(7) 0.59626(14) 0.0242(4) Uani 1 1 d . . . . .
N6 N 0.06697(15) 0.69657(7) 0.51361(15) 0.0231(4) Uani 1 1 d . . . . .
N16 N 0.66186(15) 0.50609(8) 0.57922(15) 0.0247(4) Uani 1 1 d . . . . .
N29 N 0.15401(15) 0.67819(8) 0.36889(15) 0.0274(5) Uani 1 1 d . . . . .
N36 N 0.29197(15) 0.69143(8) 0.57683(15) 0.0254(4) Uani 1 1 d . . . . .
N38 N 0.19545(16) 0.78633(8) 0.58823(15) 0.0271(4) Uani 1 1 d . . . . .
N48 N 0.28984(16) 0.76488(8) 0.43365(16) 0.0294(5) Uani 1 1 d . . . . .
N58 N 0.49883(16) 0.56050(8) 0.40665(15) 0.0263(4) Uani 1 1 d . . . . .
N68 N 0.07060(15) 0.77841(8) 0.38150(15) 0.0254(4) Uani 1 1 d . . . . .
C37 C 0.35043(17) 0.66977(8) 0.63702(17) 0.0203(5) Uani 1 1 d . . . . .
C5 C 0.46509(17) 0.57452(8) 0.65045(16) 0.0205(5) Uani 1 1 d . . . . .
C69 C 0.02705(17) 0.81052(9) 0.33600(17) 0.0205(5) Uani 1 1 d . . . . .
N70 N 0.57375(18) 0.68341(9) 0.63258(18) 0.0355(5) Uani 1 1 d . . . . .
C15 C -0.01962(18) 0.71651(9) 0.49945(17) 0.0225(5) Uani 1 1 d . . . . .
H15 H -0.033051 0.747950 0.471590 0.027 Uiso 1 1 calc R U . . .
C73 C 0.4721(2) 0.57653(11) 0.8619(2) 0.0381(7) Uani 1 1 d . . . . .
N74 N 0.68959(19) 0.59223(11) 0.85453(19) 0.0461(7) Uani 1 1 d . . . . .
C25 C 0.7003(2) 0.52352(11) 0.67039(19) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.655354 0.536112 0.696065 0.041 Uiso 1 1 calc R U . . .
C66 C 0.4682(2) 0.59400(12) 0.2513(2) 0.0366(6) Uani 1 1 d . . . . .
N76 N 0.24818(17) 0.56178(9) 0.67396(17) 0.0336(5) Uani 1 1 d . . . . .
C75 C 0.6089(2) 0.60511(10) 0.81731(18) 0.0288(5) Uani 1 1 d . . . . .
C79 C 0.36150(19) 0.65885(9) 0.81720(19) 0.0270(5) Uani 1 1 d . . . . .
C7 C 0.08537(19) 0.65085(10) 0.5526(2) 0.0303(6) Uani 1 1 d . . . . .
H7 H 0.147373 0.636044 0.562422 0.036 Uiso 1 1 calc R U . . .
C71 C 0.53410(17) 0.66385(9) 0.67446(17) 0.0227(5) Uani 1 1 d . . . . .
N78 N 0.3159(2) 0.67758(10) 0.8542(2) 0.0435(6) Uani 1 1 d . . . . .
C17 C 0.72626(19) 0.48944(9) 0.54550(19) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.701291 0.477445 0.482336 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2177(2) 0.77049(10) 0.6795(2) 0.0348(6) Uani 1 1 d . . . . .
H39 H 0.224702 0.736524 0.691669 0.042 Uiso 1 1 calc R U . . .
N72 N 0.4793(3) 0.54893(14) 0.9199(2) 0.0788(12) Uani 1 1 d . . . . .
C67 C 0.4803(2) 0.55512(10) 0.31585(19) 0.0324(6) Uani 1 1 d . . . . .
H67 H 0.474663 0.522906 0.291829 0.039 Uiso 1 1 calc R U . . .
C14 C -0.09369(19) 0.69384(9) 0.52333(18) 0.0243(5) Uani 1 1 d . . . . .
C30 C 0.0639(2) 0.67036(10) 0.30540(19) 0.0307(6) Uani 1 1 d . . . . .
H30 H 0.010302 0.686957 0.312839 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2306(2) 0.65274(11) 0.3592(2) 0.0350(6) Uani 1 1 d . . . . .
H28 H 0.295832 0.657200 0.405403 0.042 Uiso 1 1 calc R U . . .
C57 C 0.38299(19) 0.77095(10) 0.4909(2) 0.0301(6) Uani 1 1 d . . . . .
H57 H 0.400921 0.763282 0.556026 0.036 Uiso 1 1 calc R U . . .
C41 C 0.2196(2) 0.85166(11) 0.7382(2) 0.0348(6) Uani 1 1 d . . . . .
C9 C -0.0736(2) 0.64676(10) 0.5638(2) 0.0288(5) Uani 1 1 d . . . . .
C77 C 0.31915(18) 0.58489(9) 0.70165(16) 0.0224(5) Uani 1 1 d . . . . .
C46 C 0.1938(2) 0.86836(10) 0.6444(2) 0.0325(6) Uani 1 1 d . . . . .
C40 C 0.2302(2) 0.80090(11) 0.7529(2) 0.0388(7) Uani 1 1 d . . . . .
H40 H 0.246269 0.788006 0.814705 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1213(2) 0.61385(11) 0.2164(2) 0.0348(6) Uani 1 1 d . . . . .
C49 C 0.2640(2) 0.77612(12) 0.3398(2) 0.0406(7) Uani 1 1 d . . . . .
H49 H 0.196724 0.772349 0.297634 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0194(2) 0.62578(9) 0.5779(2) 0.0336(6) Uani 1 1 d . . . . .
H8 H 0.035700 0.594272 0.605017 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7987(2) 0.52384(12) 0.72609(19) 0.0370(6) Uani 1 1 d . . . . .
H24 H 0.820699 0.536191 0.788903 0.044 Uiso 1 1 calc R U . . .
C47 C 0.18369(19) 0.83375(10) 0.5736(2) 0.0317(6) Uani 1 1 d . . . . .
H47 H 0.167220 0.845234 0.510777 0.038 Uiso 1 1 calc R U . . .
C60 C 0.4964(2) 0.64734(11) 0.3836(3) 0.0445(8) Uani 1 1 d . . . . .
H60 H 0.502186 0.679001 0.410070 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2171(2) 0.62147(11) 0.2864(2) 0.0385(7) Uani 1 1 d . . . . .
H27 H 0.272327 0.604680 0.282713 0.046 Uiso 1 1 calc R U . . .
C13 C -0.18583(19) 0.71672(10) 0.5085(2) 0.0299(6) Uani 1 1 d . . . . .
H13 H -0.199904 0.748205 0.480932 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0419(2) 0.63899(11) 0.2272(2) 0.0323(6) Uani 1 1 d . . . . .
C59 C 0.5078(2) 0.60752(11) 0.4397(2) 0.0366(6) Uani 1 1 d . . . . .
H59 H 0.522827 0.612467 0.505279 0.044 Uiso 1 1 calc R U . . .
C32 C -0.0561(2) 0.63278(12) 0.1597(2) 0.0435(7) Uani 1 1 d . . . . .
H32 H -0.109647 0.649055 0.167922 0.052 Uiso 1 1 calc R U . . .
C18 C 0.83023(19) 0.48822(10) 0.59715(19) 0.0286(5) Uani 1 1 d . . . . .
C45 C 0.1791(2) 0.91869(11) 0.6248(3) 0.0445(8) Uani 1 1 d . . . . .
H45 H 0.160046 0.930061 0.561521 0.053 Uiso 1 1 calc R U . . .
C44 C 0.1924(2) 0.95088(11) 0.6963(3) 0.0490(8) Uani 1 1 d . . . . .
H44 H 0.182531 0.984648 0.682801 0.059 Uiso 1 1 calc R U . . .
C56 C 0.4585(2) 0.78814(10) 0.4622(2) 0.0377(7) Uani 1 1 d . . . . .
C12 C -0.2543(2) 0.69301(11) 0.5343(2) 0.0395(7) Uani 1 1 d . . . . .
H12 H -0.315645 0.708381 0.525169 0.047 Uiso 1 1 calc R U . . .
C42 C 0.2329(2) 0.88611(12) 0.8115(2) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.250521 0.875454 0.875009 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4760(2) 0.64169(12) 0.2866(3) 0.0403(7) Uani 1 1 d . . . . .
C23 C 0.86793(19) 0.50596(10) 0.69104(19) 0.0295(5) Uani 1 1 d . . . . .
O80 O 0.7812(4) 0.49752(14) 0.9422(3) 0.1055(14) Uani 1 1 d . . . . .
H80 H 0.756361 0.524712 0.920829 0.158 Uiso 1 1 calc R U . . .
C55 C 0.5581(2) 0.79376(11) 0.5269(3) 0.0486(8) Uani 1 1 d . . . . .
H55 H 0.576857 0.786047 0.592085 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2205(2) 0.93436(12) 0.7904(3) 0.0482(8) Uani 1 1 d . . . . .
H43 H 0.231009 0.957270 0.839898 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8966(2) 0.47034(13) 0.5575(2) 0.0456(8) Uani 1 1 d . . . . .
H19 H 0.871749 0.458177 0.494488 0.055 Uiso 1 1 calc R U . . .
C65 C 0.4491(3) 0.58541(15) 0.1547(2) 0.0525(9) Uani 1 1 d . . . . .
H65 H 0.444439 0.553119 0.131297 0.063 Uiso 1 1 calc R U . . .
C11 C -0.2346(2) 0.64632(12) 0.5739(3) 0.0438(7) Uani 1 1 d . . . . .
H11 H -0.283002 0.630348 0.590959 0.053 Uiso 1 1 calc R U . . .
C63 C 0.4437(3) 0.67121(18) 0.1298(3) 0.0716(13) Uani 1 1 d . . . . .
H63 H 0.434644 0.697613 0.087172 0.086 Uiso 1 1 calc R U . . .
C50 C 0.3307(3) 0.79240(15) 0.3045(3) 0.0535(9) Uani 1 1 d . . . . .
H50 H 0.309748 0.799251 0.238781 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0739(3) 0.60344(13) 0.0827(2) 0.0520(9) Uani 1 1 d . . . . .
H33 H -0.139554 0.599813 0.036736 0.062 Uiso 1 1 calc R U . . .
C10 C -0.1468(2) 0.62334(11) 0.5884(3) 0.0418(7) Uani 1 1 d . . . . .
H10 H -0.134820 0.591606 0.614996 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1008(3) 0.58314(12) 0.1367(2) 0.0462(8) Uani 1 1 d . . . . .
H35 H 0.153045 0.565761 0.128167 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9721(2) 0.50562(13) 0.7429(2) 0.0430(7) Uani 1 1 d . . . . .
H22 H 0.998745 0.517503 0.806178 0.052 Uiso 1 1 calc R U . . .
C21 C 1.0339(2) 0.48849(15) 0.7031(3) 0.0516(9) Uani 1 1 d . . . . .
H21 H 1.103602 0.488599 0.738657 0.062 Uiso 1 1 calc R U . . .
C64 C 0.4375(3) 0.62413(19) 0.0957(3) 0.0685(13) Uani 1 1 d . . . . .
H64 H 0.424976 0.618782 0.030700 0.082 Uiso 1 1 calc R U . . .
C62 C 0.4623(3) 0.68079(15) 0.2220(3) 0.0620(11) Uani 1 1 d . . . . .
H62 H 0.466099 0.713462 0.243343 0.074 Uiso 1 1 calc R U . . .
C51 C 0.4308(3) 0.79918(13) 0.3650(3) 0.0482(8) Uani 1 1 d . . . . .
C20 C 0.9965(2) 0.47057(16) 0.6099(3) 0.0552(10) Uani 1 1 d . . . . .
H20 H 1.040930 0.458515 0.583161 0.066 Uiso 1 1 calc R U . . .
C82 C 0.7976(4) 0.43717(18) 1.0578(4) 0.0837(14) Uani 1 1 d . . . . .
H82A H 0.760616 0.413095 1.009931 0.126 Uiso 1 1 calc R U . . .
H82B H 0.787681 0.430945 1.116645 0.126 Uiso 1 1 calc R U . . .
H82C H 0.868494 0.434774 1.069958 0.126 Uiso 1 1 calc R U . . .
C54 C 0.6273(3) 0.81064(13) 0.4934(4) 0.0640(12) Uani 1 1 d . . . . .
H54 H 0.693890 0.815564 0.536370 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0052(3) 0.57868(13) 0.0719(2) 0.0540(9) Uani 1 1 d . . . . .
H34 H -0.007951 0.558275 0.018302 0.065 Uiso 1 1 calc R U . . .
C53 C 0.6012(3) 0.82056(15) 0.3978(4) 0.0736(14) Uani 1 1 d . . . . .
H53 H 0.650949 0.831118 0.376367 0.088 Uiso 1 1 calc R U . . .
C52 C 0.5061(3) 0.81552(16) 0.3342(4) 0.0699(12) Uani 1 1 d . . . . .
H52 H 0.489949 0.822899 0.269233 0.084 Uiso 1 1 calc R U . . .
C81 C 0.7617(4) 0.48627(17) 1.0231(3) 0.0771(13) Uani 1 1 d . . . . .
H81A H 0.689312 0.488139 1.007303 0.093 Uiso 1 1 calc R U . . .
H81B H 0.794881 0.510365 1.073512 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C37 2.153(2) . ?
W1 C5 2.163(2) . ?
W1 C69 2.153(2) 4_676 ?
W1 C73 2.147(3) . ?
W1 C75 2.168(3) . ?
W1 C79 2.169(2) . ?
W1 C71 2.171(3) . ?
W1 C77 2.175(2) . ?
Co2 N4 2.116(2) . ?
Co2 N4 2.116(2) 3_666 ?
Co2 N16 2.206(2) 3_666 ?
Co2 N16 2.206(2) . ?
Co2 N58 2.187(2) . ?
Co2 N58 2.187(2) 3_666 ?
Co3 N6 2.166(2) . ?
Co3 N29 2.174(2) . ?
Co3 N36 2.098(2) . ?
Co3 N38 2.174(2) . ?
Co3 N48 2.158(2) . ?
Co3 N68 2.101(2) . ?
N4 C5 1.149(3) . ?
N6 C15 1.317(3) . ?
N6 C7 1.373(3) . ?
N16 C25 1.372(3) . ?
N16 C17 1.316(3) . ?
N29 C30 1.316(3) . ?
N29 C28 1.374(3) . ?
N36 C37 1.150(3) . ?
N38 C39 1.376(3) . ?
N38 C47 1.323(3) . ?
N48 C57 1.313(3) . ?
N48 C49 1.371(4) . ?
N58 C67 1.316(3) . ?
N58 C59 1.376(4) . ?
N68 C69 1.152(3) . ?
N70 C71 1.149(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.412(3) . ?
C73 N72 1.140(4) . ?
N74 C75 1.149(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.358(4) . ?
C66 C67 1.419(4) . ?
C66 C61 1.406(5) . ?
C66 C65 1.412(4) . ?
N76 C77 1.148(3) . ?
C79 N78 1.149(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.415(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.354(4) . ?
C67 H67 0.9500 . ?
C14 C9 1.416(4) . ?
C14 C13 1.421(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.407(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.359(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.415(4) . ?
C41 C46 1.411(4) . ?
C41 C40 1.413(4) . ?
C41 C42 1.422(4) . ?
C9 C8 1.413(4) . ?
C9 C10 1.416(4) . ?
C46 C47 1.406(4) . ?
C46 C45 1.415(4) . ?
C40 H40 0.9500 . ?
C26 C27 1.410(4) . ?
C26 C31 1.412(4) . ?
C26 C35 1.417(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.357(4) . ?
C8 H8 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.403(4) . ?
C47 H47 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.361(4) . ?
C60 C61 1.403(5) . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.372(4) . ?
C31 C32 1.414(4) . ?
C59 H59 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.366(5) . ?
C18 C23 1.411(4) . ?
C18 C19 1.414(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.362(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.410(5) . ?
C56 C55 1.417(5) . ?
C56 C51 1.415(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.401(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.361(5) . ?
C61 C62 1.421(5) . ?
C23 C22 1.418(4) . ?
O80 H80 0.8400 . ?
O80 C81 1.407(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(5) . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.366(4) . ?
C65 H65 0.9500 . ?
C65 C64 1.363(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.368(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.385(7) . ?
C63 C62 1.355(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.407(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(5) . ?
C10 H10 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.370(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.353(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.403(5) . ?
C64 H64 0.9500 . ?
C62 H62 0.9500 . ?
C51 C52 1.426(4) . ?
C20 H20 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.471(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.387(7) . ?
C34 H34 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.360(7) . ?
C52 H52 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?

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
C37 W1 C5 90.73(9) . . ?
C37 W1 C75 144.70(10) . . ?
C37 W1 C79 77.77(9) . . ?
C37 W1 C71 71.32(9) . . ?
C37 W1 C77 75.23(9) . . ?
C5 W1 C75 78.35(9) . . ?
C5 W1 C79 145.73(9) . . ?
C5 W1 C71 74.58(9) . . ?
C5 W1 C77 72.10(9) . . ?
C69 W1 C37 95.37(9) 4_676 . ?
C69 W1 C5 144.26(9) 4_676 . ?
C69 W1 C75 76.46(9) 4_676 . ?
C69 W1 C79 69.66(9) 4_676 . ?
C69 W1 C71 74.19(9) 4_676 . ?
C69 W1 C77 143.39(9) 4_676 . ?
C73 W1 C37 145.15(10) . . ?
C73 W1 C5 95.70(11) . . ?
C73 W1 C69 98.99(10) . 4_676 ?
C73 W1 C75 69.95(11) . . ?
C73 W1 C79 77.79(12) . . ?
C73 W1 C71 143.30(10) . . ?
C73 W1 C77 74.33(10) . . ?
C75 W1 C79 128.13(10) . . ?
C75 W1 C71 73.42(10) . . ?
C75 W1 C77 130.38(10) . . ?
C79 W1 C71 129.20(9) . . ?
C79 W1 C77 73.76(9) . . ?
C71 W1 C77 131.75(9) . . ?
N4 Co2 N4 180.0 . 3_666 ?
N4 Co2 N16 90.62(8) . . ?
N4 Co2 N16 89.38(8) 3_666 . ?
N4 Co2 N16 89.38(8) . 3_666 ?
N4 Co2 N16 90.62(8) 3_666 3_666 ?
N4 Co2 N58 88.84(8) 3_666 . ?
N4 Co2 N58 91.16(8) . . ?
N4 Co2 N58 88.84(8) . 3_666 ?
N4 Co2 N58 91.16(8) 3_666 3_666 ?
N16 Co2 N16 180.0 . 3_666 ?
N58 Co2 N16 92.15(8) 3_666 3_666 ?
N58 Co2 N16 87.85(8) 3_666 . ?
N58 Co2 N16 92.15(8) . . ?
N58 Co2 N16 87.84(8) . 3_666 ?
N58 Co2 N58 180.0 3_666 . ?
N6 Co3 N29 87.03(8) . . ?
N6 Co3 N38 89.01(8) . . ?
N36 Co3 N6 91.20(8) . . ?
N36 Co3 N29 91.39(8) . . ?
N36 Co3 N38 89.25(8) . . ?
N36 Co3 N48 88.45(8) . . ?
N36 Co3 N68 177.05(9) . . ?
N38 Co3 N29 176.00(8) . . ?
N48 Co3 N6 175.11(9) . . ?
N48 Co3 N29 88.11(9) . . ?
N48 Co3 N38 95.86(9) . . ?
N68 Co3 N6 90.74(8) . . ?
N68 Co3 N29 90.93(8) . . ?
N68 Co3 N38 88.56(8) . . ?
N68 Co3 N48 89.80(8) . . ?
C5 N4 Co2 176.7(2) . . ?
C15 N6 Co3 122.39(16) . . ?
C15 N6 C7 117.8(2) . . ?
C7 N6 Co3 119.77(16) . . ?
C25 N16 Co2 121.03(17) . . ?
C17 N16 Co2 122.26(17) . . ?
C17 N16 C25 116.5(2) . . ?
C30 N29 Co3 120.28(18) . . ?
C30 N29 C28 117.3(2) . . ?
C28 N29 Co3 122.23(18) . . ?
C37 N36 Co3 173.9(2) . . ?
C39 N38 Co3 119.21(17) . . ?
C47 N38 Co3 124.19(19) . . ?
C47 N38 C39 116.6(2) . . ?
C57 N48 Co3 123.36(18) . . ?
C57 N48 C49 117.7(2) . . ?
C49 N48 Co3 118.78(19) . . ?
C67 N58 Co2 123.32(19) . . ?
C67 N58 C59 116.4(2) . . ?
C59 N58 Co2 119.97(18) . . ?
C69 N68 Co3 165.2(2) . . ?
N36 C37 W1 177.7(2) . . ?
N4 C5 W1 176.1(2) . . ?
N68 C69 W1 176.1(2) . 4_575 ?
N6 C15 H15 118.1 . . ?
N6 C15 C14 123.7(2) . . ?
C14 C15 H15 118.1 . . ?
N72 C73 W1 178.6(3) . . ?
N16 C25 H25 118.0 . . ?
C24 C25 N16 123.9(3) . . ?
C24 C25 H25 118.0 . . ?
C61 C66 C67 117.7(3) . . ?
C61 C66 C65 120.8(3) . . ?
C65 C66 C67 121.5(3) . . ?
N74 C75 W1 177.9(3) . . ?
N78 C79 W1 176.0(2) . . ?
N6 C7 H7 118.4 . . ?
C8 C7 N6 123.2(2) . . ?
C8 C7 H7 118.4 . . ?
N70 C71 W1 178.3(2) . . ?
N16 C17 H17 117.8 . . ?
N16 C17 C18 124.3(2) . . ?
C18 C17 H17 117.8 . . ?
N38 C39 H39 118.4 . . ?
C40 C39 N38 123.3(3) . . ?
C40 C39 H39 118.4 . . ?
N58 C67 C66 124.7(3) . . ?
N58 C67 H67 117.7 . . ?
C66 C67 H67 117.7 . . ?
C15 C14 C9 117.8(2) . . ?
C15 C14 C13 122.3(2) . . ?
C9 C14 C13 119.9(2) . . ?
N29 C30 H30 117.9 . . ?
N29 C30 C31 124.2(3) . . ?
C31 C30 H30 117.9 . . ?
N29 C28 H28 118.5 . . ?
C27 C28 N29 122.9(3) . . ?
C27 C28 H28 118.5 . . ?
N48 C57 H57 117.8 . . ?
N48 C57 C56 124.4(3) . . ?
C56 C57 H57 117.8 . . ?
C46 C41 C40 116.9(3) . . ?
C46 C41 C42 119.0(3) . . ?
C40 C41 C42 124.0(3) . . ?
C14 C9 C10 118.8(3) . . ?
C8 C9 C14 117.7(2) . . ?
C8 C9 C10 123.5(3) . . ?
N76 C77 W1 178.2(2) . . ?
C41 C46 C45 119.6(3) . . ?
C47 C46 C41 118.0(2) . . ?
C47 C46 C45 122.4(3) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C27 C26 C31 117.2(3) . . ?
C27 C26 C35 124.0(3) . . ?
C31 C26 C35 118.8(3) . . ?
N48 C49 H49 118.6 . . ?
C50 C49 N48 122.7(3) . . ?
C50 C49 H49 118.6 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
N38 C47 C46 124.7(3) . . ?
N38 C47 H47 117.7 . . ?
C46 C47 H47 117.7 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(3) . . ?
C61 C60 H60 120.0 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C30 C31 C26 118.1(3) . . ?
C30 C31 C32 121.9(3) . . ?
C26 C31 C32 120.0(3) . . ?
N58 C59 H59 118.2 . . ?
C60 C59 N58 123.6(3) . . ?
C60 C59 H59 118.2 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C23 C18 C17 118.2(2) . . ?
C23 C18 C19 119.5(2) . . ?
C19 C18 C17 122.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C57 C56 C55 122.2(3) . . ?
C51 C56 C57 117.1(3) . . ?
C51 C56 C55 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.1 . . ?
C66 C61 C62 118.0(3) . . ?
C60 C61 C66 117.5(3) . . ?
C60 C61 C62 124.5(4) . . ?
C24 C23 C18 117.0(2) . . ?
C24 C23 C22 124.3(3) . . ?
C18 C23 C22 118.7(3) . . ?
C81 O80 H80 109.5 . . ?
C56 C55 H55 120.7 . . ?
C54 C55 C56 118.6(4) . . ?
C54 C55 H55 120.7 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.0(4) . . ?
C64 C65 H65 120.5 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C62 C63 C64 122.1(4) . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C26 C35 H35 120.2 . . ?
C34 C35 C26 119.5(3) . . ?
C34 C35 H35 120.2 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C65 C64 C63 120.5(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 C61 119.6(4) . . ?
C63 C62 H62 120.2 . . ?
C56 C51 C52 118.0(4) . . ?
C50 C51 C56 117.7(3) . . ?
C50 C51 C52 124.2(4) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C55 C54 H54 119.5 . . ?
C55 C54 C53 121.1(4) . . ?
C53 C54 H54 119.5 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C54 C53 H53 119.2 . . ?
C52 C53 C54 121.5(3) . . ?
C52 C53 H53 119.2 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
O80 C81 C82 110.7(4) . . ?
O80 C81 H81A 109.5 . . ?
O80 C81 H81B 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?

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
Co2 N16 C25 C24 173.4(2) . . . . ?
Co2 N16 C17 C18 -173.6(2) . . . . ?
Co2 N58 C67 C66 172.7(2) . . . . ?
Co2 N58 C59 C60 -172.1(2) . . . . ?
Co3 N6 C15 C14 -179.03(18) . . . . ?
Co3 N6 C7 C8 179.2(2) . . . . ?
Co3 N29 C30 C31 173.6(2) . . . . ?
Co3 N29 C28 C27 -173.8(2) . . . . ?
Co3 N38 C39 C40 179.3(2) . . . . ?
Co3 N38 C47 C46 179.9(2) . . . . ?
Co3 N48 C57 C56 175.0(2) . . . . ?
Co3 N48 C49 C50 -174.6(3) . . . . ?
N6 C15 C14 C9 -0.7(4) . . . . ?
N6 C15 C14 C13 179.0(2) . . . . ?
N6 C7 C8 C9 0.3(5) . . . . ?
N16 C25 C24 C23 0.5(5) . . . . ?
N16 C17 C18 C23 0.0(4) . . . . ?
N16 C17 C18 C19 -179.4(3) . . . . ?
N29 C30 C31 C26 0.7(4) . . . . ?
N29 C30 C31 C32 -178.4(3) . . . . ?
N29 C28 C27 C26 0.0(5) . . . . ?
N38 C39 C40 C41 0.7(5) . . . . ?
N48 C57 C56 C55 -179.6(3) . . . . ?
N48 C57 C56 C51 -0.3(4) . . . . ?
N48 C49 C50 C51 -1.0(6) . . . . ?
C15 N6 C7 C8 -0.7(4) . . . . ?
C15 C14 C9 C8 0.3(4) . . . . ?
C15 C14 C9 C10 179.9(3) . . . . ?
C15 C14 C13 C12 -179.2(3) . . . . ?
C25 N16 C17 C18 0.5(4) . . . . ?
C25 C24 C23 C18 0.1(4) . . . . ?
C25 C24 C23 C22 178.7(3) . . . . ?
C66 C61 C62 C63 -0.9(5) . . . . ?
C66 C65 C64 C63 -0.4(6) . . . . ?
C7 N6 C15 C14 0.9(4) . . . . ?
C17 N16 C25 C24 -0.8(4) . . . . ?
C17 C18 C23 C24 -0.3(4) . . . . ?
C17 C18 C23 C22 -179.0(3) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C39 N38 C47 C46 1.0(4) . . . . ?
C67 N58 C59 C60 1.5(4) . . . . ?
C67 C66 C61 C60 0.7(4) . . . . ?
C67 C66 C61 C62 -179.0(3) . . . . ?
C67 C66 C65 C64 179.6(3) . . . . ?
C14 C9 C8 C7 -0.1(4) . . . . ?
C14 C9 C10 C11 -0.6(5) . . . . ?
C14 C13 C12 C11 -0.8(5) . . . . ?
C30 N29 C28 C27 1.8(4) . . . . ?
C30 C31 C32 C33 177.5(3) . . . . ?
C28 N29 C30 C31 -2.2(4) . . . . ?
C57 N48 C49 C50 0.9(5) . . . . ?
C57 C56 C55 C54 179.9(3) . . . . ?
C57 C56 C51 C50 0.2(5) . . . . ?
C57 C56 C51 C52 -178.6(3) . . . . ?
C41 C46 C47 N38 0.8(4) . . . . ?
C41 C46 C45 C44 1.7(5) . . . . ?
C41 C42 C43 C44 1.4(5) . . . . ?
C9 C14 C13 C12 0.5(4) . . . . ?
C46 C41 C40 C39 1.2(4) . . . . ?
C46 C41 C42 C43 0.2(5) . . . . ?
C46 C45 C44 C43 -0.1(5) . . . . ?
C40 C41 C46 C47 -1.9(4) . . . . ?
C40 C41 C46 C45 178.1(3) . . . . ?
C40 C41 C42 C43 -179.6(3) . . . . ?
C26 C31 C32 C33 -1.7(5) . . . . ?
C26 C35 C34 C33 -0.6(5) . . . . ?
C49 N48 C57 C56 -0.2(4) . . . . ?
C49 C50 C51 C56 0.4(5) . . . . ?
C49 C50 C51 C52 179.2(4) . . . . ?
C8 C9 C10 C11 179.0(3) . . . . ?
C24 C23 C22 C21 -178.8(3) . . . . ?
C47 N38 C39 C40 -1.8(4) . . . . ?
C47 C46 C45 C44 -178.3(3) . . . . ?
C60 C61 C62 C63 179.5(3) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C27 C26 C31 C32 -179.7(3) . . . . ?
C27 C26 C35 C34 -179.2(3) . . . . ?
C13 C14 C9 C8 -179.4(3) . . . . ?
C13 C14 C9 C10 0.2(4) . . . . ?
C13 C12 C11 C10 0.4(5) . . . . ?
C31 C26 C27 C28 -1.5(4) . . . . ?
C31 C26 C35 C34 0.3(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C59 N58 C67 C66 -0.8(4) . . . . ?
C59 C60 C61 C66 0.0(5) . . . . ?
C59 C60 C61 C62 179.6(3) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C18 C23 C22 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C45 C46 C47 N38 -179.2(3) . . . . ?
C45 C44 C43 C42 -1.5(5) . . . . ?
C56 C55 C54 C53 -2.0(5) . . . . ?
C56 C51 C52 C53 -0.6(6) . . . . ?
C12 C11 C10 C9 0.4(5) . . . . ?
C42 C41 C46 C47 178.3(3) . . . . ?
C42 C41 C46 C45 -1.7(4) . . . . ?
C42 C41 C40 C39 -179.0(3) . . . . ?
C61 C66 C67 N58 -0.3(4) . . . . ?
C61 C66 C65 C64 -0.5(5) . . . . ?
C61 C60 C59 N58 -1.2(5) . . . . ?
C23 C18 C19 C20 -0.3(5) . . . . ?
C23 C22 C21 C20 -0.2(6) . . . . ?
C55 C56 C51 C50 179.5(3) . . . . ?
C55 C56 C51 C52 0.7(5) . . . . ?
C55 C54 C53 C52 2.1(6) . . . . ?
C19 C18 C23 C24 179.2(3) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C65 C66 C67 N58 179.5(3) . . . . ?
C65 C66 C61 C60 -179.2(3) . . . . ?
C65 C66 C61 C62 1.2(5) . . . . ?
C50 C51 C52 C53 -179.4(4) . . . . ?
C10 C9 C8 C7 -179.7(3) . . . . ?
C35 C26 C27 C28 178.0(3) . . . . ?
C35 C26 C31 C30 -178.3(3) . . . . ?
C35 C26 C31 C32 0.8(4) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C64 C63 C62 C61 0.0(6) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C51 C56 C55 C54 0.6(5) . . . . ?
C54 C53 C52 C51 -0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_exp_3781_auto
_database_code_depnum_ccdc_archive 'CCDC 2331972'
loop_
_audit_author_name
_audit_author_address
'Koji Nakabayashi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2024-02-09 deposited with the CCDC.	2024-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CoWisoq
_chemical_name_systematic        CoWisoq
_chemical_formula_moiety         'C124 H84 Co3 N28 W2, 2(C2 H6 O)'
_chemical_formula_sum            'C128 H96 Co3 N28 O2 W2'
_chemical_formula_weight         2602.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         Co3W2C1H1N1O1
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'
Co Co 0.3494 0.9721 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   14.6601(4)
_cell_length_b                   27.5666(5)
_cell_length_c                   15.3341(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.706(3)
_cell_angle_gamma                90
_cell_volume                     5716.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31879
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.4660
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.107a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.458
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  77.00   0.50   15.70    --   -1.00  55.00 -60.00  160
  2  ω     36.00  63.00   0.50   15.70    --   -1.00  46.00 150.00   54
  3  ω     20.00  60.00   0.50   15.70    --   -1.00  37.00   0.00   80
  4  ω    -85.00  87.00   0.50   15.70    --   -1.00  28.00  90.00  344
  5  ω    -66.00 -36.00   0.50   15.70    --   -1.00   0.00-180.00   60
  6  ω     55.00  81.00   0.50   15.70    --   -1.00  28.00-180.00   52
  7  ω    -85.00 -36.00   0.50   15.70    --   -1.00  55.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0054992000
_diffrn_orient_matrix_UB_12      0.0098396000
_diffrn_orient_matrix_UB_13      0.0444921000
_diffrn_orient_matrix_UB_21      -0.0123977000
_diffrn_orient_matrix_UB_22      0.0233228000
_diffrn_orient_matrix_UB_23      -0.0207778000
_diffrn_orient_matrix_UB_31      -0.0506655000
_diffrn_orient_matrix_UB_32      -0.0046371000
_diffrn_orient_matrix_UB_33      -0.0101258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12231
_reflns_number_total             14210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.107a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         14210
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+7.0533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C8(H8), C25(H25), C17(H17), C63(H63), C31(H31), C51(H51),
 C39(H39), C41(H41), C49(H49), C61(H61), C59(H59), C18(H18), C13(H13), C32(H32),
  C52(H52), C11(H11), C42(H42), C64(H64), C57(H57), C23(H23), C10(H10),
 C47(H47), C69(H69), C12(H12), C37(H37), C68(H68), C22(H22), C54(H54), C20(H20),
  C21(H21), C56(H56), C46(H46), C44(H44), C67(H67), C36(H36), C55(H55),
 C66(H66), C34(H34), C45(H45), C35(H35)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.54204(2) 0.37207(2) 0.24932(2) 0.02229(4) Uani 1 1 d . . . . .
Co2 Co 0.500000 0.500000 0.500000 0.02753(12) Uani 1 2 d S . P . .
Co3 Co 0.81585(3) 0.26563(2) 0.52081(3) 0.03034(10) Uani 1 1 d . . . . .
N4 N 0.5251(2) 0.45173(10) 0.4037(2) 0.0332(6) Uani 1 1 d . . . . .
N6 N 0.9278(2) 0.30209(10) 0.4845(2) 0.0322(6) Uani 1 1 d . . . . .
N16 N 0.6611(2) 0.50591(10) 0.5790(2) 0.0338(6) Uani 1 1 d . . . . .
N26 N 0.7035(2) 0.30770(11) 0.4221(2) 0.0358(6) Uani 1 1 d . . . . .
C29 C 0.9687(2) 0.18887(11) 0.6631(2) 0.0296(6) Uani 1 1 d . . . . .
C5 C 0.5333(2) 0.42523(11) 0.3497(2) 0.0283(6) Uani 1 1 d . . . . .
N28 N 0.9248(2) 0.22059(10) 0.6173(2) 0.0357(6) Uani 1 1 d . . . . .
N30 N 0.4997(2) 0.43949(10) 0.5927(2) 0.0368(6) Uani 1 1 d . . . . .
N40 N 0.8412(2) 0.32080(11) 0.6295(2) 0.0391(7) Uani 1 1 d . . . . .
N50 N 0.7993(2) 0.21247(11) 0.4107(2) 0.0389(7) Uani 1 1 d . . . . .
C27 C 0.6457(2) 0.32960(11) 0.3620(2) 0.0284(6) Uani 1 1 d . . . . .
N62 N 0.7055(2) 0.23419(11) 0.5655(2) 0.0413(7) Uani 1 1 d . . . . .
C71 C 0.6776(2) 0.41434(11) 0.2982(2) 0.0307(7) Uani 1 1 d . . . . .
C73 C 0.6349(3) 0.34099(12) 0.1827(3) 0.0374(8) Uani 1 1 d . . . . .
N70 N 0.7487(2) 0.43706(12) 0.3263(2) 0.0470(8) Uani 1 1 d . . . . .
C15 C 1.0142(2) 0.28267(12) 0.4990(2) 0.0315(7) Uani 1 1 d . . . . .
H15 H 1.027443 0.251975 0.526203 0.038 Uiso 1 1 calc R U . . .
C75 C 0.4627(2) 0.33635(12) 0.3252(2) 0.0311(7) Uani 1 1 d . . . . .
N74 N 0.4226(3) 0.31709(14) 0.3663(3) 0.0504(8) Uani 1 1 d . . . . .
C7 C 0.9098(3) 0.34781(13) 0.4462(3) 0.0434(9) Uani 1 1 d . . . . .
H7 H 0.849398 0.362260 0.436719 0.052 Uiso 1 1 calc R U . . .
N76 N 0.3087(3) 0.40778(16) 0.1462(3) 0.0663(11) Uani 1 1 d . . . . .
C79 C 0.5253(3) 0.42322(16) 0.1394(3) 0.0530(10) Uani 1 1 d . . . . .
C14 C 1.0881(2) 0.30541(12) 0.4760(2) 0.0333(7) Uani 1 1 d . . . . .
C9 C 1.0679(3) 0.35231(13) 0.4357(3) 0.0406(8) Uani 1 1 d . . . . .
C77 C 0.3888(3) 0.39528(14) 0.1834(3) 0.0413(8) Uani 1 1 d . . . . .
C8 C 0.9751(3) 0.37285(13) 0.4214(3) 0.0478(10) Uani 1 1 d . . . . .
H8 H 0.958998 0.403612 0.395044 0.057 Uiso 1 1 calc R U . . .
C25 C 0.7257(3) 0.48916(13) 0.5458(3) 0.0390(8) Uani 1 1 d . . . . .
H25 H 0.701487 0.476925 0.484549 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6998(3) 0.52409(16) 0.6691(3) 0.0483(10) Uani 1 1 d . . . . .
H17 H 0.656125 0.536389 0.694293 0.058 Uiso 1 1 calc R U . . .
C63 C 0.7310(3) 0.22251(18) 0.6582(3) 0.0580(12) Uani 1 1 d . . . . .
H63 H 0.796622 0.226088 0.699390 0.070 Uiso 1 1 calc R U . . .
N78 N 0.5179(4) 0.4510(2) 0.0815(4) 0.103(2) Uani 1 1 d . . . . .
C31 C 0.4887(3) 0.39320(14) 0.5591(3) 0.0497(10) Uani 1 1 d . . . . .
H31 H 0.473596 0.388589 0.494905 0.060 Uiso 1 1 calc R U . . .
C60 C 0.5377(3) 0.21160(14) 0.5380(4) 0.0521(11) Uani 1 1 d . . . . .
C51 C 0.7758(3) 0.22797(15) 0.3193(3) 0.0489(9) Uani 1 1 d . . . . .
H51 H 0.767499 0.261045 0.306877 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5180(3) 0.44471(15) 0.6831(3) 0.0459(9) Uani 1 1 d . . . . .
H39 H 0.524763 0.476081 0.707119 0.055 Uiso 1 1 calc R U . . .
C41 C 0.7662(3) 0.34631(16) 0.6393(3) 0.0502(10) Uani 1 1 d . . . . .
H41 H 0.702470 0.342076 0.594224 0.060 Uiso 1 1 calc R U . . .
C49 C 0.9310(3) 0.32848(14) 0.6927(3) 0.0438(9) Uani 1 1 d . . . . .
H49 H 0.983159 0.311925 0.685878 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5282(3) 0.40589(18) 0.7464(3) 0.0509(10) Uani 1 1 d . . . . .
C61 C 0.6132(3) 0.22869(14) 0.5102(3) 0.0445(9) Uani 1 1 d . . . . .
H61 H 0.595384 0.236686 0.446812 0.053 Uiso 1 1 calc R U . . .
C59 C 0.8117(3) 0.16532(13) 0.4261(3) 0.0441(9) Uani 1 1 d . . . . .
H59 H 0.828133 0.154313 0.487583 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8286(3) 0.48852(13) 0.5966(3) 0.0399(8) Uani 1 1 d . . . . .
C18 C 0.7976(3) 0.52527(18) 0.7237(3) 0.0528(10) Uani 1 1 d . . . . .
H18 H 0.819363 0.538297 0.784304 0.063 Uiso 1 1 calc R U . . .
C53 C 0.7753(3) 0.14723(15) 0.2621(3) 0.0500(9) Uani 1 1 d . . . . .
C13 C 1.1800(3) 0.28289(14) 0.4911(3) 0.0418(8) Uani 1 1 d . . . . .
H13 H 1.193930 0.252191 0.518209 0.050 Uiso 1 1 calc R U . . .
C48 C 0.9530(3) 0.36022(15) 0.7701(3) 0.0458(9) Uani 1 1 d . . . . .
C58 C 0.8019(3) 0.13069(13) 0.3559(3) 0.0472(9) Uani 1 1 d . . . . .
C32 C 0.4988(4) 0.35323(16) 0.6146(4) 0.0632(13) Uani 1 1 d . . . . .
H32 H 0.492139 0.322391 0.588208 0.076 Uiso 1 1 calc R U . . .
C52 C 0.7641(4) 0.19763(16) 0.2472(3) 0.0569(11) Uani 1 1 d . . . . .
H52 H 0.748507 0.210080 0.186734 0.068 Uiso 1 1 calc R U . . .
C43 C 0.8743(3) 0.38526(15) 0.7806(3) 0.0503(10) Uani 1 1 d . . . . .
C11 C 1.2282(3) 0.35309(18) 0.4261(4) 0.0620(12) Uani 1 1 d . . . . .
H11 H 1.275257 0.368684 0.409345 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8662(3) 0.50682(14) 0.6889(3) 0.0430(8) Uani 1 1 d . . . . .
C65 C 0.5653(4) 0.19986(19) 0.6337(4) 0.0686(14) Uani 1 1 d . . . . .
C42 C 0.7799(3) 0.37767(16) 0.7117(4) 0.0564(11) Uani 1 1 d . . . . .
H42 H 0.726088 0.394144 0.715289 0.068 Uiso 1 1 calc R U . . .
C64 C 0.6646(4) 0.2059(2) 0.6933(4) 0.0797(17) Uani 1 1 d . . . . .
H64 H 0.685440 0.198422 0.757180 0.096 Uiso 1 1 calc R U . . .
C33 C 0.5191(3) 0.35855(17) 0.7108(4) 0.0563(11) Uani 1 1 d . . . . .
C57 C 0.8178(3) 0.08047(15) 0.3759(4) 0.0648(13) Uani 1 1 d . . . . .
H57 H 0.836780 0.069292 0.437662 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8946(3) 0.4703(2) 0.5570(4) 0.0649(13) Uani 1 1 d . . . . .
H23 H 0.870384 0.458147 0.495701 0.078 Uiso 1 1 calc R U . . .
C10 C 1.1412(3) 0.37573(15) 0.4120(4) 0.0573(11) Uani 1 1 d . . . . .
H10 H 1.129723 0.406841 0.386617 0.069 Uiso 1 1 calc R U . . .
C47 C 1.0507(4) 0.36638(18) 0.8374(4) 0.0625(12) Uani 1 1 d . . . . .
H47 H 1.102964 0.350355 0.829731 0.075 Uiso 1 1 calc R U . . .
C69 C 0.4383(3) 0.20638(17) 0.4735(5) 0.0696(15) Uani 1 1 d . . . . .
H69 H 0.419970 0.214208 0.410008 0.084 Uiso 1 1 calc R U . . .
C12 C 1.2476(3) 0.30645(17) 0.4657(3) 0.0552(11) Uani 1 1 d . . . . .
H12 H 1.307414 0.291453 0.474722 0.066 Uiso 1 1 calc R U . . .
C37 C 0.5479(4) 0.4141(2) 0.8432(4) 0.0776(16) Uani 1 1 d . . . . .
H37 H 0.553402 0.445502 0.866769 0.093 Uiso 1 1 calc R U . . .
C68 C 0.3695(4) 0.1895(2) 0.5070(7) 0.093(2) Uani 1 1 d . . . . .
H68 H 0.304314 0.185116 0.465266 0.111 Uiso 1 1 calc R U . . .
C22 C 0.9938(4) 0.4708(2) 0.6095(4) 0.0821(18) Uani 1 1 d . . . . .
H22 H 1.037135 0.458509 0.583919 0.099 Uiso 1 1 calc R U . . .
C54 C 0.7629(4) 0.11247(19) 0.1892(4) 0.0632(12) Uani 1 1 d . . . . .
H54 H 0.745461 0.122711 0.127030 0.076 Uiso 1 1 calc R U . . .
C20 C 0.9701(3) 0.5070(2) 0.7404(3) 0.0628(12) Uani 1 1 d . . . . .
H20 H 0.996176 0.519100 0.801732 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0310(3) 0.4896(2) 0.7008(4) 0.0746(15) Uani 1 1 d . . . . .
H21 H 1.098925 0.490102 0.735033 0.089 Uiso 1 1 calc R U . . .
C56 C 0.8050(4) 0.04872(17) 0.3041(5) 0.0728(15) Uani 1 1 d . . . . .
H56 H 0.815415 0.015793 0.317400 0.087 Uiso 1 1 calc R U . . .
C46 C 1.0679(4) 0.3960(2) 0.9136(4) 0.0754(15) Uani 1 1 d . . . . .
H46 H 1.131806 0.399744 0.958653 0.090 Uiso 1 1 calc R U . . .
C44 C 0.8955(4) 0.41605(18) 0.8603(4) 0.0672(13) Uani 1 1 d . . . . .
H44 H 0.844739 0.433056 0.868732 0.081 Uiso 1 1 calc R U . . .
C67 C 0.3962(5) 0.1788(2) 0.6021(7) 0.104(3) Uani 1 1 d . . . . .
H67 H 0.348038 0.168337 0.623300 0.125 Uiso 1 1 calc R U . . .
C36 C 0.5587(6) 0.3753(3) 0.9010(5) 0.101(2) Uani 1 1 d . . . . .
H36 H 0.571835 0.380141 0.964722 0.121 Uiso 1 1 calc R U . . .
C55 C 0.7764(4) 0.06473(19) 0.2104(5) 0.0709(14) Uani 1 1 d . . . . .
H55 H 0.766668 0.042255 0.162419 0.085 Uiso 1 1 calc R U . . .
C66 C 0.4906(5) 0.1832(3) 0.6646(6) 0.102(2) Uani 1 1 d . . . . .
H66 H 0.506952 0.175420 0.727846 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5312(5) 0.3191(2) 0.7739(6) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.526153 0.287290 0.752338 0.106 Uiso 1 1 calc R U . . .
C45 C 0.9892(5) 0.4206(2) 0.9236(4) 0.0771(15) Uani 1 1 d . . . . .
H45 H 1.001813 0.440793 0.975600 0.093 Uiso 1 1 calc R U . . .
C35 C 0.5502(5) 0.3285(3) 0.8657(6) 0.105(3) Uani 1 1 d . . . . .
H35 H 0.557850 0.302613 0.906750 0.126 Uiso 1 1 calc R U . . .
N1 N 0.6798(3) 0.32240(14) 0.1456(3) 0.0606(10) Uani 1 1 d . . . . .
O1 O 0.7879(6) 0.4995(3) 0.9465(5) 0.166(3) Uani 1 1 d . U . . .
H1 H 0.742997 0.492847 0.896043 0.249 Uiso 1 1 calc R U . . .
C3 C 0.7935(8) 0.4376(4) 1.0590(8) 0.151(4) Uani 1 1 d . U . . .
H3A H 0.758219 0.413610 1.012874 0.226 Uiso 1 1 calc R U . . .
H3B H 0.780927 0.432873 1.115337 0.226 Uiso 1 1 calc R U . . .
H3C H 0.863129 0.434455 1.073647 0.226 Uiso 1 1 calc R U . . .
C1 C 0.7618(9) 0.4842(4) 1.0223(8) 0.158(4) Uani 1 1 d . U . . .
H1A H 0.788559 0.507447 1.073448 0.189 Uiso 1 1 calc R U . . .
H1B H 0.690311 0.485369 1.001059 0.189 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C29 2.152(3) 4_565 ?
W1 C5 2.164(3) . ?
W1 C27 2.153(3) . ?
W1 C71 2.172(3) . ?
W1 C73 2.169(3) . ?
W1 C75 2.172(3) . ?
W1 C79 2.138(4) . ?
W1 C77 2.174(4) . ?
Co2 N4 2.123(3) . ?
Co2 N4 2.123(3) 3_666 ?
Co2 N16 2.205(3) . ?
Co2 N16 2.205(3) 3_666 ?
Co2 N30 2.193(3) 3_666 ?
Co2 N30 2.193(3) . ?
Co3 N6 2.172(3) . ?
Co3 N26 2.104(3) . ?
Co3 N28 2.111(3) . ?
Co3 N40 2.179(3) . ?
Co3 N50 2.177(3) . ?
Co3 N62 2.166(3) . ?
N4 C5 1.145(4) . ?
N6 C15 1.312(4) . ?
N6 C7 1.373(4) . ?
N16 C25 1.320(4) . ?
N16 C17 1.370(5) . ?
N26 C27 1.152(4) . ?
C29 N28 1.150(4) . ?
N30 C31 1.362(5) . ?
N30 C39 1.315(5) . ?
N40 C41 1.362(5) . ?
N40 C49 1.316(5) . ?
N50 C51 1.376(5) . ?
N50 C59 1.321(5) . ?
N62 C63 1.362(5) . ?
N62 C61 1.299(5) . ?
C71 N70 1.148(4) . ?
C73 N1 1.144(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.410(5) . ?
C75 N74 1.145(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.348(5) . ?
N76 C77 1.142(5) . ?
C79 N78 1.145(6) . ?
C14 C9 1.414(5) . ?
C14 C13 1.419(5) . ?
C9 C8 1.410(5) . ?
C9 C10 1.416(5) . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.406(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.360(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.365(6) . ?
C60 C61 1.413(5) . ?
C60 C65 1.402(7) . ?
C60 C69 1.417(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.345(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.413(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.360(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.408(6) . ?
C38 C33 1.401(7) . ?
C38 C37 1.417(7) . ?
C61 H61 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.404(6) . ?
C24 C19 1.400(5) . ?
C24 C23 1.417(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(6) . ?
C53 C58 1.413(6) . ?
C53 C52 1.407(6) . ?
C53 C54 1.430(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.362(5) . ?
C48 C43 1.407(6) . ?
C48 C47 1.415(6) . ?
C58 C57 1.418(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.397(7) . ?
C52 H52 0.9300 . ?
C43 C42 1.395(7) . ?
C43 C44 1.420(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.360(6) . ?
C11 C12 1.403(7) . ?
C19 C20 1.419(5) . ?
C65 C64 1.398(8) . ?
C65 C66 1.426(6) . ?
C42 H42 0.9300 . ?
C64 H64 0.9300 . ?
C33 C34 1.420(7) . ?
C57 H57 0.9300 . ?
C57 C56 1.362(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.364(6) . ?
C10 H10 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.367(7) . ?
C69 H69 0.9300 . ?
C69 C68 1.378(8) . ?
C12 H12 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.360(8) . ?
C68 H68 0.9300 . ?
C68 C67 1.388(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.352(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(7) . ?
C21 H21 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.403(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.398(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.347(8) . ?
C67 H67 0.9300 . ?
C67 C66 1.351(11) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(11) . ?
C55 H55 0.9300 . ?
C66 H66 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.350(10) . ?
C45 H45 0.9300 . ?
C35 H35 0.9300 . ?
O1 H1 0.8200 . ?
O1 C1 1.422(11) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C1 1.408(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?

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
C29 W1 C5 144.36(12) 4_565 . ?
C29 W1 C27 95.68(12) 4_565 . ?
C29 W1 C71 143.57(12) 4_565 . ?
C29 W1 C73 69.99(12) 4_565 . ?
C29 W1 C75 74.41(12) 4_565 . ?
C29 W1 C77 76.25(13) 4_565 . ?
C5 W1 C71 71.89(12) . . ?
C5 W1 C73 145.36(12) . . ?
C5 W1 C75 74.64(12) . . ?
C5 W1 C77 78.28(12) . . ?
C27 W1 C5 90.84(12) . . ?
C27 W1 C71 75.33(12) . . ?
C27 W1 C73 77.69(13) . . ?
C27 W1 C75 71.42(11) . . ?
C27 W1 C77 144.62(13) . . ?
C71 W1 C75 131.75(12) . . ?
C71 W1 C77 130.26(13) . . ?
C73 W1 C71 73.59(12) . . ?
C73 W1 C75 129.51(13) . . ?
C73 W1 C77 128.40(14) . . ?
C75 W1 C77 73.24(14) . . ?
C79 W1 C29 98.78(15) . 4_565 ?
C79 W1 C5 95.38(16) . . ?
C79 W1 C27 145.27(14) . . ?
C79 W1 C71 74.29(14) . . ?
C79 W1 C73 77.93(17) . . ?
C79 W1 C75 143.04(15) . . ?
C79 W1 C77 69.88(16) . . ?
N4 Co2 N4 180.0 . 3_666 ?
N4 Co2 N16 90.48(10) . 3_666 ?
N4 Co2 N16 89.52(10) . . ?
N4 Co2 N16 90.48(10) 3_666 . ?
N4 Co2 N16 89.52(10) 3_666 3_666 ?
N4 Co2 N30 91.04(11) . . ?
N4 Co2 N30 91.04(11) 3_666 3_666 ?
N4 Co2 N30 88.95(11) . 3_666 ?
N4 Co2 N30 88.96(11) 3_666 . ?
N16 Co2 N16 180.0 . 3_666 ?
N30 Co2 N16 88.28(11) . . ?
N30 Co2 N16 91.72(11) 3_666 . ?
N30 Co2 N16 88.28(11) 3_666 3_666 ?
N30 Co2 N16 91.72(11) . 3_666 ?
N30 Co2 N30 180.00(16) 3_666 . ?
N6 Co3 N40 87.12(11) . . ?
N6 Co3 N50 88.98(11) . . ?
N26 Co3 N6 91.14(11) . . ?
N26 Co3 N28 177.43(12) . . ?
N26 Co3 N40 91.19(12) . . ?
N26 Co3 N50 89.49(12) . . ?
N26 Co3 N62 88.58(11) . . ?
N28 Co3 N6 90.54(10) . . ?
N28 Co3 N40 90.85(12) . . ?
N28 Co3 N50 88.58(12) . . ?
N28 Co3 N62 89.92(11) . . ?
N50 Co3 N40 176.06(11) . . ?
N62 Co3 N6 175.13(12) . . ?
N62 Co3 N40 88.02(12) . . ?
N62 Co3 N50 95.88(12) . . ?
C5 N4 Co2 176.3(3) . . ?
C15 N6 Co3 122.9(2) . . ?
C15 N6 C7 117.4(3) . . ?
C7 N6 Co3 119.7(2) . . ?
C25 N16 Co2 122.6(2) . . ?
C25 N16 C17 115.9(3) . . ?
C17 N16 Co2 121.3(2) . . ?
C27 N26 Co3 173.6(3) . . ?
N28 C29 W1 176.3(3) . 4_666 ?
N4 C5 W1 176.3(3) . . ?
C29 N28 Co3 165.6(3) . . ?
C31 N30 Co2 119.8(3) . . ?
C39 N30 Co2 123.3(3) . . ?
C39 N30 C31 116.6(3) . . ?
C41 N40 Co3 122.5(3) . . ?
C49 N40 Co3 120.2(2) . . ?
C49 N40 C41 117.1(3) . . ?
C51 N50 Co3 119.3(2) . . ?
C59 N50 Co3 123.9(3) . . ?
C59 N50 C51 116.7(3) . . ?
N26 C27 W1 177.9(3) . . ?
C63 N62 Co3 119.2(3) . . ?
C61 N62 Co3 123.8(3) . . ?
C61 N62 C63 116.8(3) . . ?
N70 C71 W1 178.0(3) . . ?
N1 C73 W1 175.9(3) . . ?
N6 C15 H15 117.9 . . ?
N6 C15 C14 124.1(3) . . ?
C14 C15 H15 117.9 . . ?
N74 C75 W1 178.6(3) . . ?
N6 C7 H7 118.3 . . ?
C8 C7 N6 123.4(3) . . ?
C8 C7 H7 118.3 . . ?
N78 C79 W1 178.8(4) . . ?
C15 C14 C9 117.7(3) . . ?
C15 C14 C13 122.5(3) . . ?
C9 C14 C13 119.8(3) . . ?
C14 C9 C10 118.5(4) . . ?
C8 C9 C14 117.5(3) . . ?
C8 C9 C10 124.0(4) . . ?
N76 C77 W1 177.8(4) . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N16 C25 H25 117.7 . . ?
N16 C25 C24 124.6(3) . . ?
C24 C25 H25 117.7 . . ?
N16 C17 H17 118.0 . . ?
C18 C17 N16 124.1(4) . . ?
C18 C17 H17 118.0 . . ?
N62 C63 H63 118.6 . . ?
C64 C63 N62 122.9(5) . . ?
C64 C63 H63 118.6 . . ?
N30 C31 H31 118.3 . . ?
N30 C31 C32 123.5(4) . . ?
C32 C31 H31 118.3 . . ?
C61 C60 C69 122.5(5) . . ?
C65 C60 C61 116.7(4) . . ?
C65 C60 C69 120.7(4) . . ?
N50 C51 H51 118.4 . . ?
C52 C51 N50 123.2(4) . . ?
C52 C51 H51 118.4 . . ?
N30 C39 H39 117.8 . . ?
N30 C39 C38 124.4(4) . . ?
C38 C39 H39 117.8 . . ?
N40 C41 H41 118.4 . . ?
C42 C41 N40 123.2(4) . . ?
C42 C41 H41 118.4 . . ?
N40 C49 H49 118.0 . . ?
N40 C49 C48 124.0(3) . . ?
C48 C49 H49 118.0 . . ?
C39 C38 C37 121.5(5) . . ?
C33 C38 C39 118.0(4) . . ?
C33 C38 C37 120.4(4) . . ?
N62 C61 C60 125.6(4) . . ?
N62 C61 H61 117.2 . . ?
C60 C61 H61 117.2 . . ?
N50 C59 H59 117.7 . . ?
N50 C59 C58 124.5(4) . . ?
C58 C59 H59 117.7 . . ?
C25 C24 C23 122.1(4) . . ?
C19 C24 C25 118.4(3) . . ?
C19 C24 C23 119.6(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C58 C53 C54 118.8(4) . . ?
C52 C53 C58 116.9(4) . . ?
C52 C53 C54 124.2(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C12 C13 H13 120.2 . . ?
C49 C48 C47 121.8(4) . . ?
C43 C48 C49 118.1(4) . . ?
C43 C48 C47 120.1(4) . . ?
C59 C58 C53 117.9(3) . . ?
C59 C58 C57 122.6(4) . . ?
C53 C58 C57 119.6(4) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C48 C43 C44 118.4(4) . . ?
C42 C43 C48 117.2(4) . . ?
C42 C43 C44 124.4(4) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.6 . . ?
C24 C19 C18 117.1(3) . . ?
C24 C19 C20 118.8(4) . . ?
C18 C19 C20 124.1(4) . . ?
C60 C65 C66 118.2(6) . . ?
C64 C65 C60 117.6(4) . . ?
C64 C65 C66 124.1(6) . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C38 C33 C34 118.7(5) . . ?
C32 C33 C38 117.3(4) . . ?
C32 C33 C34 124.0(5) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 C58 119.5(5) . . ?
C56 C57 H57 120.3 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.7(5) . . ?
C46 C47 H47 120.1 . . ?
C60 C69 H69 120.7 . . ?
C68 C69 C60 118.5(6) . . ?
C68 C69 H69 120.7 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C38 C37 H37 120.6 . . ?
C36 C37 C38 118.9(6) . . ?
C36 C37 H37 120.6 . . ?
C69 C68 H68 119.6 . . ?
C69 C68 C67 120.9(6) . . ?
C67 C68 H68 119.6 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.1(5) . . ?
C55 C54 H54 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C57 C56 H56 119.4 . . ?
C57 C56 C55 121.3(5) . . ?
C55 C56 H56 119.4 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(5) . . ?
C45 C46 H46 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C68 C67 H67 119.3 . . ?
C66 C67 C68 121.5(5) . . ?
C66 C67 H67 119.3 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.5(7) . . ?
C35 C36 H36 119.8 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.1(7) . . ?
C67 C66 H66 120.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 118.9(6) . . ?
C35 C34 H34 120.5 . . ?
C46 C45 H45 119.0 . . ?
C44 C45 C46 122.1(5) . . ?
C44 C45 H45 119.0 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.5(6) . . ?
C34 C35 H35 118.7 . . ?
C1 O1 H1 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
O1 C1 H1A 108.2 . . ?
O1 C1 H1B 108.2 . . ?
C3 C1 O1 116.4(10) . . ?
C3 C1 H1A 108.2 . . ?
C3 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?

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
Co2 N16 C25 C24 -174.5(3) . . . . ?
Co2 N16 C17 C18 174.8(4) . . . . ?
Co2 N30 C31 C32 172.4(3) . . . . ?
Co2 N30 C39 C38 -173.3(3) . . . . ?
Co3 N6 C15 C14 179.8(3) . . . . ?
Co3 N6 C7 C8 -179.8(4) . . . . ?
Co3 N40 C41 C42 173.9(4) . . . . ?
Co3 N40 C49 C48 -174.2(3) . . . . ?
Co3 N50 C51 C52 -180.0(4) . . . . ?
Co3 N50 C59 C58 -179.6(3) . . . . ?
Co3 N62 C63 C64 175.2(4) . . . . ?
Co3 N62 C61 C60 -175.2(3) . . . . ?
N6 C15 C14 C9 0.7(5) . . . . ?
N6 C15 C14 C13 -178.8(3) . . . . ?
N6 C7 C8 C9 -0.7(7) . . . . ?
N16 C25 C24 C19 0.0(6) . . . . ?
N16 C25 C24 C23 -179.6(4) . . . . ?
N16 C17 C18 C19 -0.4(7) . . . . ?
N30 C31 C32 C33 1.6(7) . . . . ?
N30 C39 C38 C33 0.6(6) . . . . ?
N30 C39 C38 C37 -180.0(4) . . . . ?
N40 C41 C42 C43 0.2(7) . . . . ?
N40 C49 C48 C43 0.1(6) . . . . ?
N40 C49 C48 C47 178.6(4) . . . . ?
N50 C51 C52 C53 0.3(7) . . . . ?
N50 C59 C58 C53 -1.0(6) . . . . ?
N50 C59 C58 C57 178.8(4) . . . . ?
N62 C63 C64 C65 0.2(9) . . . . ?
C15 N6 C7 C8 1.3(6) . . . . ?
C15 C14 C9 C8 0.0(5) . . . . ?
C15 C14 C9 C10 -179.9(4) . . . . ?
C15 C14 C13 C12 178.8(4) . . . . ?
C7 N6 C15 C14 -1.3(5) . . . . ?
C14 C9 C8 C7 0.1(6) . . . . ?
C14 C9 C10 C11 1.3(7) . . . . ?
C14 C13 C12 C11 1.0(7) . . . . ?
C9 C14 C13 C12 -0.7(6) . . . . ?
C8 C9 C10 C11 -178.6(5) . . . . ?
C25 N16 C17 C18 -0.5(6) . . . . ?
C25 C24 C19 C18 -0.9(6) . . . . ?
C25 C24 C19 C20 -179.2(4) . . . . ?
C25 C24 C23 C22 179.7(5) . . . . ?
C17 N16 C25 C24 0.7(6) . . . . ?
C17 C18 C19 C24 1.1(6) . . . . ?
C17 C18 C19 C20 179.3(5) . . . . ?
C63 N62 C61 C60 -0.2(6) . . . . ?
C31 N30 C39 C38 0.9(6) . . . . ?
C31 C32 C33 C38 0.1(7) . . . . ?
C31 C32 C33 C34 -179.7(5) . . . . ?
C60 C65 C64 C63 0.0(9) . . . . ?
C60 C65 C66 C67 0.5(9) . . . . ?
C60 C69 C68 C67 1.5(8) . . . . ?
C51 N50 C59 C58 -0.5(6) . . . . ?
C39 N30 C31 C32 -2.1(6) . . . . ?
C39 C38 C33 C32 -1.1(6) . . . . ?
C39 C38 C33 C34 178.7(4) . . . . ?
C39 C38 C37 C36 -178.8(5) . . . . ?
C41 N40 C49 C48 1.7(6) . . . . ?
C49 N40 C41 C42 -1.8(6) . . . . ?
C49 C48 C43 C42 -1.7(6) . . . . ?
C49 C48 C43 C44 177.9(4) . . . . ?
C49 C48 C47 C46 -177.1(5) . . . . ?
C38 C33 C34 C35 0.6(8) . . . . ?
C38 C37 C36 C35 -0.2(10) . . . . ?
C61 N62 C63 C64 -0.1(7) . . . . ?
C61 C60 C65 C64 -0.2(7) . . . . ?
C61 C60 C65 C66 179.0(5) . . . . ?
C61 C60 C69 C68 -180.0(4) . . . . ?
C59 N50 C51 C52 0.9(6) . . . . ?
C59 C58 C57 C56 178.7(4) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
C24 C23 C22 C21 -0.9(10) . . . . ?
C18 C19 C20 C21 -178.4(5) . . . . ?
C53 C58 C57 C56 -1.5(7) . . . . ?
C53 C54 C55 C56 -1.5(8) . . . . ?
C13 C14 C9 C8 179.4(4) . . . . ?
C13 C14 C9 C10 -0.5(6) . . . . ?
C48 C43 C42 C41 1.5(7) . . . . ?
C48 C43 C44 C45 -0.2(7) . . . . ?
C48 C47 C46 C45 -1.1(8) . . . . ?
C58 C53 C52 C51 -1.8(7) . . . . ?
C58 C53 C54 C55 0.0(7) . . . . ?
C58 C57 C56 C55 0.0(8) . . . . ?
C32 C33 C34 C35 -179.6(5) . . . . ?
C52 C53 C58 C59 2.1(6) . . . . ?
C52 C53 C58 C57 -177.7(4) . . . . ?
C52 C53 C54 C55 179.2(5) . . . . ?
C43 C48 C47 C46 1.3(7) . . . . ?
C43 C44 C45 C46 0.4(9) . . . . ?
C19 C24 C23 C22 0.1(8) . . . . ?
C19 C20 C21 C22 -0.5(9) . . . . ?
C65 C60 C61 N62 0.3(6) . . . . ?
C65 C60 C69 C68 -0.1(7) . . . . ?
C42 C43 C44 C45 179.3(5) . . . . ?
C64 C65 C66 C67 179.6(6) . . . . ?
C33 C38 C37 C36 0.5(8) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C57 C56 C55 C54 1.5(8) . . . . ?
C23 C24 C19 C18 178.7(4) . . . . ?
C23 C24 C19 C20 0.4(6) . . . . ?
C23 C22 C21 C20 1.1(10) . . . . ?
C10 C9 C8 C7 180.0(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C47 C48 C43 C42 179.8(4) . . . . ?
C47 C48 C43 C44 -0.6(7) . . . . ?
C47 C46 C45 C44 0.3(9) . . . . ?
C69 C60 C61 N62 -179.8(4) . . . . ?
C69 C60 C65 C64 179.9(5) . . . . ?
C69 C60 C65 C66 -0.9(7) . . . . ?
C69 C68 C67 C66 -1.9(10) . . . . ?
C12 C11 C10 C9 -1.0(8) . . . . ?
C37 C38 C33 C32 179.5(5) . . . . ?
C37 C38 C33 C34 -0.7(7) . . . . ?
C37 C36 C35 C34 0.0(12) . . . . ?
C68 C67 C66 C65 0.9(11) . . . . ?
C54 C53 C58 C59 -178.7(4) . . . . ?
C54 C53 C58 C57 1.5(6) . . . . ?
C54 C53 C52 C51 179.1(5) . . . . ?
C44 C43 C42 C41 -178.0(5) . . . . ?
C66 C65 C64 C63 -179.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.461
_oxdiff_exptl_absorpt_empirical_full_min 0.752
