# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
# 
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data_20k
_database_code_depnum_ccdc_archive 'CCDC 1481083'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.12620(10)
_cell_length_b                   13.0303(2)
_cell_length_c                   23.6869(2)
_cell_angle_alpha                84.9760(10)
_cell_angle_beta                 80.6660(10)
_cell_angle_gamma                80.6530(10)
_cell_volume                     3337.00(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37000
_cell_measurement_temperature    20
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction in RAPID AUTO, Rigaku software
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.6471
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        17.447
_diffrn_reflns_theta_max         18.934
_diffrn_reflns_theta_min         1.116
_diffrn_ambient_temperature      20.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.4997
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11880
_reflns_number_total             15267
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15267
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.115
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1179
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58a)=Sof(H58b)=Sof(H58c)=Sof(C59A)=Sof(H59a)=Sof(H59b)=
 Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=1-FVAR(1)
 Sof(C58B)=Sof(H58d)=Sof(H58e)=Sof(H58f)=Sof(C59B)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60B)=Sof(H60d)=Sof(H60e)=Sof(H60f)=FVAR(1)
 Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30A)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(2)
 Sof(C29B)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30B)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=Sof(C31B)=Sof(H31d)=Sof(H31e)=Sof(H31f)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=
 Sof(H8Bc)=Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10d)=Sof(H10e)=Sof(H10f)=
 Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C12B)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=
 Sof(H8Ac)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C7A(H7Aa,H7Ab), C7B(H7Ba,H7Bb),
 C9A(H9Aa,H9Ab), C9B(H9Ba,H9Bb), C11A(H11a,H11b), C11B(H11c,H11d)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C8A(H8Aa,H8Ab,H8Ac),
 C8B(H8Ba,H8Bb,H8Bc), C10A(H10a,H10b,H10c), C10B(H10d,H10e,H10f), C12A(H12a,
 H12b,H12c), C12B(H12d,H12e,H12f), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C29A(H29a,H29b,H29c), C29B(H29d,H29e,H29f), C30A(H30a,H30b,H30c),
 C30B(H30d,H30e,H30f), C31A(H31a,H31b,H31c), C31B(H31d,H31e,H31f), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C44(H44a,H44b,H44c),
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C58A(H58a,H58b,H58c), C58B(H58d,H58e,H58f), C59A(H59a,H59b,H59c),
 C59B(H59d,H59e,H59f), C60A(H60a,H60b,H60c), C60B(H60d,H60e,H60f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co1 Co 0.34133(3) 0.32500(2) 0.87577(2) 0.01285(8) Uani 1 1 d . U . . .
Co2 Co 0.47953(3) 0.35761(2) 0.73258(2) 0.01718(8) Uani 1 1 d . U . . .
Co3A Co 0.63710(14) 0.27414(14) 0.59854(7) 0.0145(2) Uani 0.786(4) 1 d . U P A
1
Co3B Co 0.6035(5) 0.2704(5) 0.5956(3) 0.0150(8) Uani 0.214(4) 1 d . U P A 2
O1 O 0.27886(13) 0.18995(11) 0.89200(6) 0.0161(3) Uani 1 1 d . U . . .
O2 O 0.39005(13) 0.25779(11) 0.79385(6) 0.0164(3) Uani 1 1 d . U . . .
O3 O 0.22853(13) 0.44002(11) 0.84475(6) 0.0165(3) Uani 1 1 d . U . . .
O4 O 0.35283(14) 0.48148(11) 0.76459(6) 0.0207(3) Uani 1 1 d . U . . .
O5 O 0.51580(13) 0.33143(12) 0.87959(6) 0.0172(3) Uani 1 1 d . U . . .
O6 O 0.60492(14) 0.35713(12) 0.78860(6) 0.0193(3) Uani 1 1 d . U . . .
O7 O 0.60708(14) 0.24084(11) 0.68975(6) 0.0220(4) Uani 1 1 d . U . . .
O8 O 0.73876(14) 0.13826(12) 0.60625(6) 0.0201(3) Uani 1 1 d . U . . .
O9 O 0.35531(15) 0.34044(12) 0.67843(6) 0.0237(4) Uani 1 1 d . U . . .
O10 O 0.45459(16) 0.27120(12) 0.59693(7) 0.0265(4) Uani 1 1 d . U . . .
O11 O 0.57054(15) 0.46718(12) 0.68365(7) 0.0234(4) Uani 1 1 d . U . . .
O12 O 0.68914(15) 0.40525(12) 0.60455(6) 0.0230(4) Uani 1 1 d . U . . .
N1 N 0.28211(15) 0.37464(14) 0.96359(7) 0.0165(4) Uani 1 1 d . U . . .
N2A N 0.6894(3) 0.2888(3) 0.50522(13) 0.0209(7) Uani 0.786(4) 1 d . U P A 1
N2B N 0.6428(10) 0.2746(8) 0.5009(5) 0.012(2) Uani 0.214(4) 1 d . U P A 2
C1 C 0.1675(2) 0.33192(19) 0.99085(10) 0.0249(5) Uani 1 1 d . U . . .
H1A H 0.1870 0.2550 0.9942 0.030 Uiso 1 1 calc R . . . .
H1B H 0.1443 0.3560 1.0302 0.030 Uiso 1 1 calc R . . . .
C2 C 0.0588(2) 0.3609(2) 0.96029(11) 0.0292(6) Uani 1 1 d . U . . .
H2A H 0.0815 0.3414 0.9205 0.044 Uiso 1 1 calc GR . . . .
H2B H 0.0316 0.4363 0.9609 0.044 Uiso 1 1 calc GR . . . .
H2C H -0.0083 0.3241 0.9794 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.3799(2) 0.33687(18) 1.00024(9) 0.0218(5) Uani 1 1 d . U . . .
H3A H 0.3479 0.3568 1.0399 0.026 Uiso 1 1 calc R . . . .
H3B H 0.4516 0.3732 0.9862 0.026 Uiso 1 1 calc R . . . .
C4 C 0.4236(2) 0.22046(18) 1.00177(10) 0.0234(5) Uani 1 1 d . U . . .
H4A H 0.4528 0.1991 0.9626 0.035 Uiso 1 1 calc GR . . . .
H4B H 0.3553 0.1836 1.0191 0.035 Uiso 1 1 calc GR . . . .
H4C H 0.4911 0.2034 1.0246 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.2553(2) 0.49057(17) 0.96376(10) 0.0221(5) Uani 1 1 d . U . . .
H5A H 0.2328 0.5101 1.0040 0.026 Uiso 1 1 calc R . . . .
H5B H 0.1827 0.5150 0.9442 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3607(2) 0.54780(18) 0.93499(10) 0.0228(5) Uani 1 1 d . U . . .
H6A H 0.3868 0.5266 0.8956 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.4302 0.5304 0.9565 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.3327 0.6231 0.9343 0.034 Uiso 1 1 calc GR . . . .
C7A C 0.8038(3) 0.3379(3) 0.48940(13) 0.0230(7) Uani 0.786(4) 1 d . U P A 1
H7AA H 0.7847 0.4114 0.4997 0.028 Uiso 0.786(4) 1 calc R . P A 1
H7AB H 0.8283 0.3381 0.4473 0.028 Uiso 0.786(4) 1 calc R . P A 1
C7B C 0.7721(10) 0.2306(9) 0.4811(4) 0.018(2) Uani 0.214(4) 1 d . U P A 2
H7BA H 0.7853 0.2301 0.4387 0.022 Uiso 0.214(4) 1 calc R . P A 2
H7BB H 0.7877 0.1575 0.4967 0.022 Uiso 0.214(4) 1 calc R . P A 2
C8A C 0.9120(3) 0.2847(3) 0.51777(14) 0.0217(7) Uani 0.786(4) 1 d . U P A 1
H8AA H 0.9334 0.2123 0.5070 0.033 Uiso 0.786(4) 1 calc GR . P A 1
H8AB H 0.8899 0.2859 0.5595 0.033 Uiso 0.786(4) 1 calc GR . P A 1
H8AC H 0.9828 0.3214 0.5051 0.033 Uiso 0.786(4) 1 calc GR . P A 1
C8B C 0.8636(10) 0.2912(9) 0.4990(4) 0.012(2) Uani 0.214(4) 1 d . U P A 2
H8BA H 0.8625 0.3579 0.4764 0.017 Uiso 0.214(4) 1 calc GR . P A 2
H8BB H 0.9464 0.2508 0.4924 0.017 Uiso 0.214(4) 1 calc GR . P A 2
H8BC H 0.8410 0.3038 0.5398 0.017 Uiso 0.214(4) 1 calc GR . P A 2
C9A C 0.5860(5) 0.3607(4) 0.4833(2) 0.0251(11) Uani 0.786(4) 1 d . U P A 1
H9AA H 0.5784 0.4282 0.5007 0.030 Uiso 0.786(4) 1 calc R . P A 1
H9AB H 0.5089 0.3317 0.4973 0.030 Uiso 0.786(4) 1 calc R . P A 1
C9B C 0.612(2) 0.3871(14) 0.4799(10) 0.020(3) Uani 0.214(4) 1 d . U P A 2
H9BA H 0.6592 0.4298 0.4978 0.024 Uiso 0.214(4) 1 calc R . P A 2
H9BB H 0.5231 0.4108 0.4928 0.024 Uiso 0.214(4) 1 calc R . P A 2
C10A C 0.5950(4) 0.3821(4) 0.41845(18) 0.0342(12) Uani 0.786(4) 1 d . U P A 1
H10A H 0.5950 0.3172 0.4005 0.051 Uiso 0.786(4) 1 calc GR . P A 1
H10B H 0.6714 0.4100 0.4035 0.051 Uiso 0.786(4) 1 calc GR . P A 1
H10C H 0.5242 0.4330 0.4097 0.051 Uiso 0.786(4) 1 calc GR . P A 1
C10B C 0.6379(15) 0.4070(16) 0.4150(8) 0.031(4) Uani 0.214(4) 1 d . U P A 2
H10D H 0.5943 0.3628 0.3966 0.046 Uiso 0.214(4) 1 calc GR . P A 2
H10E H 0.7267 0.3906 0.4021 0.046 Uiso 0.214(4) 1 calc GR . P A 2
H10F H 0.6096 0.4804 0.4047 0.046 Uiso 0.214(4) 1 calc GR . P A 2
C11A C 0.7111(3) 0.1851(2) 0.48013(12) 0.0244(8) Uani 0.786(4) 1 d . U P A 1
H11A H 0.7798 0.1407 0.4964 0.029 Uiso 0.786(4) 1 calc R . P A 1
H11B H 0.7370 0.1949 0.4382 0.029 Uiso 0.786(4) 1 calc R . P A 1
C11B C 0.5547(9) 0.2145(7) 0.4788(4) 0.012(2) Uani 0.214(4) 1 d . U P A 2
H11C H 0.5731 0.2160 0.4365 0.015 Uiso 0.214(4) 1 calc R . P A 2
H11D H 0.4692 0.2501 0.4892 0.015 Uiso 0.214(4) 1 calc R . P A 2
C12A C 0.5993(4) 0.1283(3) 0.49083(18) 0.0272(9) Uani 0.786(4) 1 d . U P A 1
H12A H 0.5348 0.1665 0.4700 0.041 Uiso 0.786(4) 1 calc GR . P A 1
H12B H 0.5680 0.1241 0.5320 0.041 Uiso 0.786(4) 1 calc GR . P A 1
H12C H 0.6232 0.0578 0.4774 0.041 Uiso 0.786(4) 1 calc GR . P A 1
C12B C 0.5628(16) 0.1004(12) 0.5027(7) 0.023(3) Uani 0.214(4) 1 d . U P A 2
H12D H 0.6392 0.0601 0.4845 0.034 Uiso 0.214(4) 1 calc GR . P A 2
H12E H 0.4920 0.0712 0.4946 0.034 Uiso 0.214(4) 1 calc GR . P A 2
H12F H 0.5623 0.0972 0.5442 0.034 Uiso 0.214(4) 1 calc GR . P A 2
C13 C 0.29446(18) 0.12959(16) 0.85012(9) 0.0156(4) Uani 1 1 d . U . . .
C14 C 0.35648(19) 0.16727(16) 0.79495(9) 0.0160(4) Uani 1 1 d . U . . .
C15 C 0.3802(2) 0.10417(17) 0.74771(10) 0.0198(5) Uani 1 1 d . U . . .
H15 H 0.4197 0.1292 0.7117 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3465(2) 0.00705(18) 0.75374(10) 0.0232(5) Uani 1 1 d . U . . .
C17 C 0.2830(2) -0.02772(17) 0.80784(11) 0.0247(5) Uani 1 1 d . U . . .
H17 H 0.2585 -0.0948 0.8108 0.030 Uiso 1 1 calc R . . . .
C18 C 0.2551(2) 0.02908(17) 0.85565(10) 0.0212(5) Uani 1 1 d . U . . .
C19 C 0.3720(2) -0.06565(19) 0.70470(12) 0.0297(6) Uani 1 1 d . U . . .
C20 C 0.4542(2) -0.0230(2) 0.65276(11) 0.0367(7) Uani 1 1 d . U . . .
H20A H 0.4135 0.0449 0.6390 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.4687 -0.0715 0.6222 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.5331 -0.0149 0.6638 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.2479(3) -0.0781(2) 0.68735(13) 0.0412(7) Uani 1 1 d . U . . .
H21A H 0.1956 -0.1062 0.7205 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.2623 -0.1260 0.6564 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.2069 -0.0100 0.6741 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.4376(3) -0.1735(2) 0.72391(13) 0.0429(8) Uani 1 1 d . U . . .
H22A H 0.5196 -0.1668 0.7319 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.4458 -0.2213 0.6934 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.3893 -0.2008 0.7586 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.1828(2) -0.00782(18) 0.91206(11) 0.0256(5) Uani 1 1 d . U . . .
C24 C 0.1470(2) -0.11617(19) 0.90923(13) 0.0364(7) Uani 1 1 d . U . . .
H24A H 0.0958 -0.1139 0.8790 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.1007 -0.1367 0.9462 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.2217 -0.1670 0.9007 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.0636(2) 0.07043(18) 0.92503(12) 0.0283(6) Uani 1 1 d . U . . .
H25A H 0.0845 0.1382 0.9315 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.0124 0.0449 0.9594 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.0180 0.0779 0.8924 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.2598(2) -0.01479(19) 0.96101(11) 0.0286(6) Uani 1 1 d . U . . .
H26A H 0.3360 -0.0637 0.9520 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.2124 -0.0394 0.9968 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2800 0.0542 0.9655 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.25288(19) 0.49338(16) 0.79738(9) 0.0153(4) Uani 1 1 d . U . . .
C28 C 0.1508(2) 0.57984(17) 0.78224(10) 0.0206(5) Uani 1 1 d . U . . .
C29A C 0.0702(9) 0.5443(8) 0.7462(5) 0.030(2) Uani 0.256(3) 1 d . U P B 2
H29A H 0.1197 0.5202 0.7104 0.045 Uiso 0.256(3) 1 calc GR . P B 2
H29B H 0.0066 0.6023 0.7374 0.045 Uiso 0.256(3) 1 calc GR . P B 2
H29C H 0.0310 0.4870 0.7668 0.045 Uiso 0.256(3) 1 calc GR . P B 2
C29B C 0.0303(3) 0.5382(3) 0.79199(17) 0.0334(9) Uani 0.744(3) 1 d . U P B 1
H29D H 0.0346 0.4826 0.7661 0.050 Uiso 0.744(3) 1 calc GR . P B 1
H29E H -0.0361 0.5945 0.7845 0.050 Uiso 0.744(3) 1 calc GR . P B 1
H29F H 0.0139 0.5102 0.8318 0.050 Uiso 0.744(3) 1 calc GR . P B 1
C30A C 0.1968(8) 0.6785(7) 0.7613(4) 0.022(2) Uani 0.256(3) 1 d . U P B 2
H30A H 0.2330 0.7039 0.7915 0.033 Uiso 0.256(3) 1 calc GR . P B 2
H30B H 0.1284 0.7304 0.7512 0.033 Uiso 0.256(3) 1 calc GR . P B 2
H30C H 0.2596 0.6666 0.7275 0.033 Uiso 0.256(3) 1 calc GR . P B 2
C30B C 0.1831(3) 0.6156(2) 0.71740(13) 0.0227(7) Uani 0.744(3) 1 d . U P B 1
H30D H 0.2600 0.6453 0.7115 0.034 Uiso 0.744(3) 1 calc GR . P B 1
H30E H 0.1164 0.6684 0.7062 0.034 Uiso 0.744(3) 1 calc GR . P B 1
H30F H 0.1931 0.5555 0.6940 0.034 Uiso 0.744(3) 1 calc GR . P B 1
C31A C 0.0492(9) 0.6123(7) 0.8440(4) 0.029(2) Uani 0.256(3) 1 d . U P B 2
H31A H 0.0188 0.5496 0.8629 0.043 Uiso 0.256(3) 1 calc GR . P B 2
H31B H -0.0203 0.6632 0.8339 0.043 Uiso 0.256(3) 1 calc GR . P B 2
H31C H 0.0919 0.6426 0.8701 0.043 Uiso 0.256(3) 1 calc GR . P B 2
C31B C 0.1493(3) 0.6693(2) 0.81863(14) 0.0306(9) Uani 0.744(3) 1 d . U P B 1
H31D H 0.1250 0.6480 0.8590 0.046 Uiso 0.744(3) 1 calc GR . P B 1
H31E H 0.0901 0.7286 0.8072 0.046 Uiso 0.744(3) 1 calc GR . P B 1
H31F H 0.2316 0.6895 0.8133 0.046 Uiso 0.744(3) 1 calc GR . P B 1
C32 C 0.60779(19) 0.34344(16) 0.84111(9) 0.0161(4) Uani 1 1 d . U . . .
C33 C 0.73105(19) 0.34657(18) 0.86206(10) 0.0198(5) Uani 1 1 d . U . . .
C34 C 0.7375(2) 0.46245(19) 0.86625(11) 0.0289(6) Uani 1 1 d . U . . .
H34A H 0.7346 0.4991 0.8284 0.043 Uiso 1 1 calc GR . . . .
H34B H 0.8146 0.4695 0.8795 0.043 Uiso 1 1 calc GR . . . .
H34C H 0.6675 0.4928 0.8935 0.043 Uiso 1 1 calc GR . . . .
C35 C 0.8385(2) 0.2985(2) 0.81903(12) 0.0318(6) Uani 1 1 d . U . . .
H35A H 0.8327 0.2249 0.8162 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.9165 0.3040 0.8319 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.8353 0.3356 0.7814 0.048 Uiso 1 1 calc GR . . . .
C36 C 0.7357(2) 0.2901(2) 0.92129(11) 0.0329(6) Uani 1 1 d . U . . .
H36A H 0.6692 0.3239 0.9490 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.8153 0.2931 0.9333 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.7257 0.2172 0.9195 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.6676(2) 0.15225(16) 0.70405(9) 0.0170(4) Uani 1 1 d . U . . .
C38 C 0.74131(19) 0.09466(16) 0.65697(9) 0.0151(4) Uani 1 1 d . U . . .
C39 C 0.80999(19) -0.00540(17) 0.66874(9) 0.0154(4) Uani 1 1 d . U . . .
C40 C 0.79776(19) -0.04380(16) 0.72499(9) 0.0162(4) Uani 1 1 d . U . . .
H40 H 0.8422 -0.1105 0.7335 0.019 Uiso 1 1 calc R . . . .
C41 C 0.72268(19) 0.00964(17) 0.77168(9) 0.0161(4) Uani 1 1 d . U . . .
C42 C 0.66174(19) 0.10750(16) 0.76101(9) 0.0168(4) Uani 1 1 d . U . . .
H42 H 0.6154 0.1456 0.7918 0.020 Uiso 1 1 calc R . . . .
C43 C 0.88915(19) -0.06567(17) 0.61967(9) 0.0163(4) Uani 1 1 d . U . . .
C44 C 0.8065(2) -0.09017(18) 0.57806(9) 0.0208(5) Uani 1 1 d . U . . .
H44A H 0.7448 -0.1311 0.5988 0.031 Uiso 1 1 calc GR . . . .
H44B H 0.8570 -0.1301 0.5472 0.031 Uiso 1 1 calc GR . . . .
H44C H 0.7649 -0.0249 0.5617 0.031 Uiso 1 1 calc GR . . . .
C45 C 0.9589(2) -0.16877(17) 0.64184(10) 0.0217(5) Uani 1 1 d . U . . .
H45A H 1.0114 -0.1546 0.6688 0.033 Uiso 1 1 calc GR . . . .
H45B H 1.0102 -0.2043 0.6095 0.033 Uiso 1 1 calc GR . . . .
H45C H 0.8998 -0.2132 0.6613 0.033 Uiso 1 1 calc GR . . . .
C46 C 0.9855(2) 0.00001(18) 0.58764(10) 0.0214(5) Uani 1 1 d . U . . .
H46A H 0.9434 0.0654 0.5716 0.032 Uiso 1 1 calc GR . . . .
H46B H 1.0366 -0.0391 0.5565 0.032 Uiso 1 1 calc GR . . . .
H46C H 1.0378 0.0155 0.6144 0.032 Uiso 1 1 calc GR . . . .
C47 C 0.7138(2) -0.04480(17) 0.83165(9) 0.0177(4) Uani 1 1 d . U . . .
C48 C 0.8421(2) -0.0654(2) 0.85000(10) 0.0303(6) Uani 1 1 d . U . . .
H48A H 0.8366 -0.0989 0.8888 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.8735 0.0008 0.8495 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.8982 -0.1113 0.8234 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.6663(3) -0.14837(19) 0.83089(10) 0.0301(6) Uani 1 1 d . U . . .
H49A H 0.6647 -0.1850 0.8689 0.045 Uiso 1 1 calc GR . . . .
H49B H 0.7209 -0.1914 0.8025 0.045 Uiso 1 1 calc GR . . . .
H49C H 0.5829 -0.1350 0.8208 0.045 Uiso 1 1 calc GR . . . .
C50 C 0.6260(2) 0.02052(19) 0.87623(10) 0.0259(5) Uani 1 1 d . U . . .
H50A H 0.5429 0.0325 0.8658 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.6544 0.0876 0.8773 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.6246 -0.0167 0.9141 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.3583(2) 0.30139(17) 0.63182(10) 0.0235(5) Uani 1 1 d . U . . .
C52 C 0.2342(2) 0.29244(19) 0.61343(10) 0.0280(5) Uani 1 1 d . U . . .
C53 C 0.2469(3) 0.2119(2) 0.56887(11) 0.0355(6) Uani 1 1 d . U . . .
H53A H 0.3031 0.2314 0.5348 0.053 Uiso 1 1 calc GR . . . .
H53B H 0.1659 0.2094 0.5583 0.053 Uiso 1 1 calc GR . . . .
H53C H 0.2798 0.1432 0.5850 0.053 Uiso 1 1 calc GR . . . .
C54 C 0.1896(3) 0.4009(2) 0.58530(11) 0.0365(7) Uani 1 1 d . U . . .
H54A H 0.1799 0.4539 0.6133 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.1103 0.4002 0.5725 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.2504 0.4174 0.5523 0.055 Uiso 1 1 calc GR . . . .
C55 C 0.1404(2) 0.2672(2) 0.66551(11) 0.0315(6) Uani 1 1 d . U . . .
H55A H 0.1693 0.1990 0.6835 0.047 Uiso 1 1 calc GR . . . .
H55B H 0.0608 0.2658 0.6532 0.047 Uiso 1 1 calc GR . . . .
H55C H 0.1310 0.3207 0.6932 0.047 Uiso 1 1 calc GR . . . .
C56 C 0.6604(2) 0.46811(17) 0.64487(9) 0.0217(5) Uani 1 1 d . U . . .
C57 C 0.7445(2) 0.55006(18) 0.64412(10) 0.0262(5) Uani 1 1 d . U . . .
C58A C 0.7164(7) 0.6313(4) 0.5941(2) 0.0400(17) Uani 0.521(6) 1 d . U P C 2
H58A H 0.7274 0.5957 0.5584 0.060 Uiso 0.521(6) 1 calc GR . P C 2
H58B H 0.7728 0.6828 0.5900 0.060 Uiso 0.521(6) 1 calc GR . P C 2
H58C H 0.6312 0.6664 0.6023 0.060 Uiso 0.521(6) 1 calc GR . P C 2
C58B C 0.7998(6) 0.5842(5) 0.5816(2) 0.0377(17) Uani 0.479(6) 1 d . U P C 1
H58D H 0.8482 0.5235 0.5628 0.057 Uiso 0.479(6) 1 calc GR . P C 1
H58E H 0.8530 0.6368 0.5828 0.057 Uiso 0.479(6) 1 calc GR . P C 1
H58F H 0.7327 0.6137 0.5601 0.057 Uiso 0.479(6) 1 calc GR . P C 1
C59A C 0.8751(5) 0.4990(4) 0.6356(3) 0.0416(16) Uani 0.521(6) 1 d . U P C 2
H59A H 0.8880 0.4451 0.6665 0.062 Uiso 0.521(6) 1 calc GR . P C 2
H59B H 0.9291 0.5512 0.6362 0.062 Uiso 0.521(6) 1 calc GR . P C 2
H59C H 0.8942 0.4672 0.5986 0.062 Uiso 0.521(6) 1 calc GR . P C 2
C59B C 0.8544(6) 0.4972(5) 0.6748(3) 0.0379(16) Uani 0.479(6) 1 d . U P C 1
H59D H 0.8233 0.4749 0.7143 0.057 Uiso 0.479(6) 1 calc GR . P C 1
H59E H 0.9115 0.5470 0.6751 0.057 Uiso 0.479(6) 1 calc GR . P C 1
H59F H 0.8976 0.4364 0.6544 0.057 Uiso 0.479(6) 1 calc GR . P C 1
C60A C 0.7122(5) 0.6053(4) 0.7013(2) 0.0269(12) Uani 0.521(6) 1 d . U P C 2
H60A H 0.6245 0.6346 0.7071 0.040 Uiso 0.521(6) 1 calc GR . P C 2
H60B H 0.7618 0.6614 0.6997 0.040 Uiso 0.521(6) 1 calc GR . P C 2
H60C H 0.7298 0.5548 0.7331 0.040 Uiso 0.521(6) 1 calc GR . P C 2
C60B C 0.6789(6) 0.6444(5) 0.6742(3) 0.0418(19) Uani 0.479(6) 1 d . U P C 1
H60D H 0.6140 0.6801 0.6529 0.063 Uiso 0.479(6) 1 calc GR . P C 1
H60E H 0.7378 0.6918 0.6765 0.063 Uiso 0.479(6) 1 calc GR . P C 1
H60F H 0.6421 0.6230 0.7130 0.063 Uiso 0.479(6) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9799(14) . ?
Co1 O2 2.1514(15) . ?
Co1 O3 1.9638(14) . ?
Co1 O5 1.9735(14) . ?
Co1 N1 2.1982(18) . ?
Co2 O2 2.1001(14) . ?
Co2 O4 2.0726(15) . ?
Co2 O6 2.0745(15) . ?
Co2 O7 2.1119(15) . ?
Co2 O9 2.0811(16) . ?
Co2 O11 2.0509(15) . ?
Co3A O7 2.149(2) . ?
Co3A O8 1.951(2) . ?
Co3A O10 2.044(2) . ?
Co3A O12 1.914(2) . ?
Co3A N2A 2.192(3) . ?
Co3B O7 2.236(7) . ?
Co3B O8 2.121(6) . ?
Co3B O10 1.650(5) . ?
Co3B O12 2.171(6) . ?
Co3B N2B 2.212(13) . ?
O1 C13 1.292(3) . ?
O2 C14 1.291(2) . ?
O3 C27 1.281(2) . ?
O4 C27 1.245(3) . ?
O5 C32 1.276(3) . ?
O6 C32 1.246(2) . ?
O7 C37 1.286(2) . ?
O8 C38 1.286(2) . ?
O9 C51 1.249(3) . ?
O10 C51 1.272(3) . ?
O11 C56 1.244(3) . ?
O12 C56 1.280(3) . ?
N1 C1 1.501(3) . ?
N1 C3 1.496(3) . ?
N1 C5 1.492(3) . ?
N2A C7A 1.497(5) . ?
N2A C9A 1.493(6) . ?
N2A C11A 1.491(5) . ?
N2B C7B 1.477(15) . ?
N2B C9B 1.51(2) . ?
N2B C11B 1.529(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.489(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.513(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.517(16) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.527(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.52(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.524(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.537(16) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.460(3) . ?
C13 C18 1.436(3) . ?
C14 C15 1.412(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(3) . ?
C16 C17 1.433(3) . ?
C16 C19 1.525(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(3) . ?
C18 C23 1.526(3) . ?
C19 C20 1.530(4) . ?
C19 C21 1.539(3) . ?
C19 C22 1.542(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.538(3) . ?
C23 C25 1.542(3) . ?
C23 C26 1.538(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.527(3) . ?
C28 C29A 1.484(10) . ?
C28 C29B 1.503(4) . ?
C28 C30A 1.476(9) . ?
C28 C30B 1.567(4) . ?
C28 C31A 1.736(9) . ?
C28 C31B 1.506(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.540(3) . ?
C33 C34 1.536(3) . ?
C33 C35 1.528(3) . ?
C33 C36 1.531(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.459(3) . ?
C37 C42 1.418(3) . ?
C38 C39 1.429(3) . ?
C39 C40 1.375(3) . ?
C39 C43 1.532(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.433(3) . ?
C41 C42 1.367(3) . ?
C41 C47 1.527(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.538(3) . ?
C43 C45 1.534(3) . ?
C43 C46 1.542(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.535(3) . ?
C47 C49 1.530(3) . ?
C47 C50 1.532(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.538(4) . ?
C52 C53 1.528(3) . ?
C52 C54 1.550(3) . ?
C52 C55 1.530(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.527(3) . ?
C57 C58A 1.554(5) . ?
C57 C58B 1.564(5) . ?
C57 C59A 1.485(6) . ?
C57 C59B 1.557(6) . ?
C57 C60A 1.552(5) . ?
C57 C60B 1.499(6) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 78.01(6) . . ?
O1 Co1 N1 94.48(6) . . ?
O2 Co1 N1 172.48(6) . . ?
O3 Co1 O1 115.76(6) . . ?
O3 Co1 O2 91.69(6) . . ?
O3 Co1 O5 123.97(6) . . ?
O3 Co1 N1 91.83(6) . . ?
O5 Co1 O1 119.54(6) . . ?
O5 Co1 O2 91.21(6) . . ?
O5 Co1 N1 92.33(6) . . ?
O2 Co2 O7 96.99(6) . . ?
O4 Co2 O2 88.61(6) . . ?
O4 Co2 O6 97.32(6) . . ?
O4 Co2 O7 172.84(6) . . ?
O4 Co2 O9 86.93(6) . . ?
O6 Co2 O2 87.19(6) . . ?
O6 Co2 O7 87.43(6) . . ?
O6 Co2 O9 173.69(6) . . ?
O9 Co2 O2 88.26(6) . . ?
O9 Co2 O7 88.78(6) . . ?
O11 Co2 O2 170.91(6) . . ?
O11 Co2 O4 86.53(6) . . ?
O11 Co2 O6 85.81(6) . . ?
O11 Co2 O7 88.50(6) . . ?
O11 Co2 O9 99.14(6) . . ?
O7 Co3A N2A 171.66(12) . . ?
O8 Co3A O7 78.36(8) . . ?
O8 Co3A O10 115.57(11) . . ?
O8 Co3A N2A 93.46(11) . . ?
O10 Co3A O7 89.44(9) . . ?
O10 Co3A N2A 95.63(10) . . ?
O12 Co3A O7 93.45(9) . . ?
O12 Co3A O8 125.10(10) . . ?
O12 Co3A O10 118.55(10) . . ?
O12 Co3A N2A 89.95(12) . . ?
O8 Co3B O7 73.0(2) . . ?
O8 Co3B O12 106.1(2) . . ?
O8 Co3B N2B 93.7(4) . . ?
O10 Co3B O7 97.7(3) . . ?
O10 Co3B O8 126.9(4) . . ?
O10 Co3B O12 125.3(3) . . ?
O10 Co3B N2B 93.2(3) . . ?
O12 Co3B O7 84.5(2) . . ?
O12 Co3B N2B 96.1(4) . . ?
N2B Co3B O7 166.2(4) . . ?
C13 O1 Co1 117.23(13) . . ?
Co2 O2 Co1 111.27(6) . . ?
C14 O2 Co1 112.17(13) . . ?
C14 O2 Co2 136.57(14) . . ?
C27 O3 Co1 125.32(13) . . ?
C27 O4 Co2 136.97(14) . . ?
C32 O5 Co1 132.58(14) . . ?
C32 O6 Co2 138.07(14) . . ?
Co2 O7 Co3A 112.28(8) . . ?
Co2 O7 Co3B 108.20(17) . . ?
C37 O7 Co2 136.21(14) . . ?
C37 O7 Co3A 111.42(14) . . ?
C37 O7 Co3B 114.4(2) . . ?
C38 O8 Co3A 117.82(14) . . ?
C38 O8 Co3B 117.9(2) . . ?
C51 O9 Co2 137.52(16) . . ?
C51 O10 Co3A 131.92(16) . . ?
C51 O10 Co3B 134.5(3) . . ?
C56 O11 Co2 137.24(15) . . ?
C56 O12 Co3A 129.97(16) . . ?
C56 O12 Co3B 127.0(2) . . ?
C1 N1 Co1 111.04(14) . . ?
C3 N1 Co1 110.87(13) . . ?
C3 N1 C1 107.77(17) . . ?
C5 N1 Co1 110.78(13) . . ?
C5 N1 C1 107.95(17) . . ?
C5 N1 C3 108.31(17) . . ?
C7A N2A Co3A 110.9(2) . . ?
C9A N2A Co3A 105.7(3) . . ?
C9A N2A C7A 108.1(3) . . ?
C11A N2A Co3A 111.3(2) . . ?
C11A N2A C7A 108.7(3) . . ?
C11A N2A C9A 112.3(3) . . ?
C7B N2B Co3B 111.1(7) . . ?
C7B N2B C9B 112.6(12) . . ?
C7B N2B C11B 110.6(9) . . ?
C9B N2B Co3B 106.5(11) . . ?
C9B N2B C11B 106.6(11) . . ?
C11B N2B Co3B 109.2(7) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 115.88(19) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.03(19) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
N1 C5 C6 115.17(18) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.6(3) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 109.0 . . ?
N2B C7B H7BB 109.0 . . ?
N2B C7B C8B 112.8(10) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.0 . . ?
N2A C9A H9AB 108.0 . . ?
N2A C9A C10A 117.3(4) . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
N2B C9B H9BA 108.6 . . ?
N2B C9B H9BB 108.6 . . ?
N2B C9B C10B 114.5(17) . . ?
H9BA C9B H9BB 107.6 . . ?
C10B C9B H9BA 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
N2A C11A C12A 114.2(3) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
N2B C11B H11C 108.9 . . ?
N2B C11B H11D 108.9 . . ?
N2B C11B C12B 113.5(9) . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.97(18) . . ?
O1 C13 C18 123.4(2) . . ?
C18 C13 C14 119.6(2) . . ?
O2 C14 C13 115.62(19) . . ?
O2 C14 C15 124.2(2) . . ?
C15 C14 C13 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 C19 122.5(2) . . ?
C17 C16 C19 118.4(2) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.6(2) . . ?
C18 C17 H17 117.7 . . ?
C13 C18 C23 119.9(2) . . ?
C17 C18 C13 116.5(2) . . ?
C17 C18 C23 123.6(2) . . ?
C16 C19 C20 111.7(2) . . ?
C16 C19 C21 108.3(2) . . ?
C16 C19 C22 110.4(2) . . ?
C20 C19 C21 109.4(2) . . ?
C20 C19 C22 107.8(2) . . ?
C21 C19 C22 109.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 112.2(2) . . ?
C18 C23 C25 108.25(18) . . ?
C18 C23 C26 110.55(19) . . ?
C24 C23 C25 108.25(19) . . ?
C26 C23 C24 107.43(19) . . ?
C26 C23 C25 110.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.00(18) . . ?
O4 C27 O3 125.02(19) . . ?
O4 C27 C28 118.95(19) . . ?
C27 C28 C30B 108.11(19) . . ?
C27 C28 C31A 109.3(3) . . ?
C29A C28 C27 112.4(4) . . ?
C29A C28 C31A 102.5(6) . . ?
C29B C28 C27 109.3(2) . . ?
C29B C28 C30B 109.7(2) . . ?
C29B C28 C31B 112.6(3) . . ?
C30A C28 C27 112.8(4) . . ?
C30A C28 C29A 115.2(6) . . ?
C30A C28 C31A 103.6(5) . . ?
C31B C28 C27 107.6(2) . . ?
C31B C28 C30B 109.5(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.70(18) . . ?
O6 C32 O5 125.6(2) . . ?
O6 C32 C33 117.65(18) . . ?
C34 C33 C32 105.70(18) . . ?
C35 C33 C32 110.28(19) . . ?
C35 C33 C34 110.16(19) . . ?
C35 C33 C36 110.1(2) . . ?
C36 C33 C32 111.48(18) . . ?
C36 C33 C34 109.1(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.87(18) . . ?
O7 C37 C42 124.18(19) . . ?
C42 C37 C38 119.88(18) . . ?
O8 C38 C37 116.54(18) . . ?
O8 C38 C39 123.70(19) . . ?
C39 C38 C37 119.76(18) . . ?
C38 C39 C43 120.11(18) . . ?
C40 C39 C38 116.63(19) . . ?
C40 C39 C43 123.23(19) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.63(19) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.76(18) . . ?
C42 C41 C40 118.89(19) . . ?
C42 C41 C47 122.35(19) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.09(19) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 109.60(17) . . ?
C39 C43 C45 111.65(17) . . ?
C39 C43 C46 109.65(18) . . ?
C44 C43 C46 109.87(18) . . ?
C45 C43 C44 108.38(18) . . ?
C45 C43 C46 107.65(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C48 109.13(18) . . ?
C41 C47 C49 109.46(18) . . ?
C41 C47 C50 112.36(18) . . ?
C49 C47 C48 109.46(19) . . ?
C49 C47 C50 108.00(19) . . ?
C50 C47 C48 108.38(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 126.1(2) . . ?
O9 C51 C52 117.4(2) . . ?
O10 C51 C52 116.5(2) . . ?
C51 C52 C54 105.6(2) . . ?
C53 C52 C51 112.5(2) . . ?
C53 C52 C54 108.0(2) . . ?
C53 C52 C55 110.3(2) . . ?
C55 C52 C51 110.73(19) . . ?
C55 C52 C54 109.6(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 125.2(2) . . ?
O11 C56 C57 118.7(2) . . ?
O12 C56 C57 116.13(19) . . ?
C56 C57 C58A 106.5(3) . . ?
C56 C57 C58B 111.8(3) . . ?
C56 C57 C59B 106.6(3) . . ?
C56 C57 C60A 109.4(3) . . ?
C59A C57 C56 109.4(3) . . ?
C59A C57 C58A 111.7(4) . . ?
C59A C57 C60A 111.0(4) . . ?
C59B C57 C58B 107.1(4) . . ?
C60A C57 C58A 108.8(3) . . ?
C60B C57 C56 111.8(3) . . ?
C60B C57 C58B 109.3(4) . . ?
C60B C57 C59B 110.1(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_40k
_database_code_depnum_ccdc_archive 'CCDC 1481084'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.12530(10)
_cell_length_b                   13.0300(2)
_cell_length_c                   23.6966(2)
_cell_angle_alpha                84.9960(10)
_cell_angle_beta                 80.7750(10)
_cell_angle_gamma                80.6510(10)
_cell_volume                     3339.05(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33761
_cell_measurement_temperature    40
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption using RAPID AUTO, Rigaku software
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.447
_diffrn_reflns_theta_max         18.934
_diffrn_reflns_theta_min         1.116
_diffrn_ambient_temperature      40.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.4997
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11623
_reflns_number_total             15285
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15285
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1140
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co1 Co 0.34180(3) 0.32525(2) 0.87564(2) 0.01184(8) Uani 1 1 d . U . . .
Co2 Co 0.48025(3) 0.35688(2) 0.73263(2) 0.01551(8) Uani 1 1 d . U . . .
Co3A Co 0.63666(14) 0.27316(15) 0.59855(8) 0.0130(2) Uani 0.792(4) 1 d . U P A
1
Co3B Co 0.6034(5) 0.2707(6) 0.5959(3) 0.0143(8) Uani 0.208(4) 1 d . U P A 2
O1 O 0.27931(13) 0.19038(12) 0.89196(6) 0.0150(3) Uani 1 1 d . U . . .
O2 O 0.39028(13) 0.25744(11) 0.79398(6) 0.0149(3) Uani 1 1 d . U . . .
O3 O 0.22886(13) 0.44004(12) 0.84436(6) 0.0159(3) Uani 1 1 d . U . . .
O4 O 0.35382(14) 0.48082(12) 0.76474(7) 0.0195(3) Uani 1 1 d . U . . .
O5 O 0.51610(13) 0.33134(12) 0.87961(6) 0.0159(3) Uani 1 1 d . U . . .
O6 O 0.60589(14) 0.35587(12) 0.78865(6) 0.0182(3) Uani 1 1 d . U . . .
O7 O 0.60700(15) 0.24003(12) 0.68979(6) 0.0204(4) Uani 1 1 d . U . . .
O8 O 0.73860(14) 0.13732(12) 0.60627(6) 0.0182(3) Uani 1 1 d . U . . .
O9 O 0.35616(15) 0.33996(12) 0.67843(7) 0.0224(4) Uani 1 1 d . U . . .
O10 O 0.45433(16) 0.27094(13) 0.59717(7) 0.0245(4) Uani 1 1 d . U . . .
O11 O 0.57114(15) 0.46627(12) 0.68376(7) 0.0220(4) Uani 1 1 d . U . . .
O12 O 0.68938(15) 0.40429(12) 0.60479(7) 0.0220(4) Uani 1 1 d . U . . .
N1 N 0.28231(16) 0.37547(14) 0.96342(8) 0.0158(4) Uani 1 1 d . U . . .
N2A N 0.6880(3) 0.2878(2) 0.50537(13) 0.0180(7) Uani 0.792(4) 1 d . U P A 1
N2B N 0.6407(10) 0.2737(9) 0.5009(5) 0.011(2) Uani 0.208(4) 1 d . U P A 2
C1 C 0.1681(2) 0.3327(2) 0.99050(11) 0.0237(5) Uani 1 1 d . U . . .
H1A H 0.1878 0.2557 0.9938 0.028 Uiso 1 1 calc R . . . .
H1B H 0.1450 0.3567 1.0298 0.028 Uiso 1 1 calc R . . . .
C2 C 0.0588(2) 0.3616(2) 0.95987(12) 0.0306(6) Uani 1 1 d . U . . .
H2A H 0.0816 0.3429 0.9200 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.0307 0.4368 0.9609 0.046 Uiso 1 1 calc GR . . . .
H2C H -0.0077 0.3239 0.9787 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.3804(2) 0.33794(19) 0.99983(10) 0.0203(5) Uani 1 1 d . U . . .
H3A H 0.3491 0.3584 1.0394 0.024 Uiso 1 1 calc R . . . .
H3B H 0.4522 0.3739 0.9855 0.024 Uiso 1 1 calc R . . . .
C4 C 0.4239(2) 0.22153(19) 1.00179(10) 0.0220(5) Uani 1 1 d . U . . .
H4A H 0.4527 0.1997 0.9628 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.3555 0.1849 1.0194 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.4915 0.2046 1.0245 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.2557(2) 0.49109(18) 0.96317(10) 0.0219(5) Uani 1 1 d . U . . .
H5A H 0.2328 0.5110 1.0033 0.026 Uiso 1 1 calc R . . . .
H5B H 0.1833 0.5153 0.9434 0.026 Uiso 1 1 calc R . . . .
C6 C 0.3610(2) 0.54817(18) 0.93461(10) 0.0229(5) Uani 1 1 d . U . . .
H6A H 0.3867 0.5274 0.8952 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.4307 0.5303 0.9561 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.3333 0.6235 0.9342 0.034 Uiso 1 1 calc GR . . . .
C7A C 0.8025(3) 0.3370(3) 0.48955(13) 0.0221(8) Uani 0.792(4) 1 d . U P A 1
H7AA H 0.7833 0.4105 0.4999 0.027 Uiso 0.792(4) 1 calc R . P A 1
H7AB H 0.8267 0.3373 0.4475 0.027 Uiso 0.792(4) 1 calc R . P A 1
C7B C 0.7719(10) 0.2332(9) 0.4810(4) 0.015(2) Uani 0.208(4) 1 d . U P A 2
H7BA H 0.7847 0.2346 0.4387 0.018 Uiso 0.208(4) 1 calc R . P A 2
H7BB H 0.7884 0.1594 0.4954 0.018 Uiso 0.208(4) 1 calc R . P A 2
C8A C 0.9114(3) 0.2842(3) 0.51769(15) 0.0221(8) Uani 0.792(4) 1 d . U P A 1
H8AA H 0.9351 0.2127 0.5057 0.033 Uiso 0.792(4) 1 calc GR . P A 1
H8AB H 0.8886 0.2829 0.5594 0.033 Uiso 0.792(4) 1 calc GR . P A 1
H8AC H 0.9808 0.3229 0.5061 0.033 Uiso 0.792(4) 1 calc GR . P A 1
C8B C 0.8648(12) 0.2905(10) 0.4989(6) 0.016(3) Uani 0.208(4) 1 d . U P A 2
H8BA H 0.8678 0.3561 0.4755 0.023 Uiso 0.208(4) 1 calc GR . P A 2
H8BB H 0.9461 0.2474 0.4936 0.023 Uiso 0.208(4) 1 calc GR . P A 2
H8BC H 0.8411 0.3053 0.5394 0.023 Uiso 0.208(4) 1 calc GR . P A 2
C9A C 0.5851(5) 0.3600(4) 0.4837(2) 0.0248(12) Uani 0.792(4) 1 d . U P A 1
H9AA H 0.5779 0.4274 0.5013 0.030 Uiso 0.792(4) 1 calc R . P A 1
H9AB H 0.5078 0.3313 0.4977 0.030 Uiso 0.792(4) 1 calc R . P A 1
C9B C 0.609(2) 0.3869(15) 0.4818(11) 0.022(4) Uani 0.208(4) 1 d . U P A 2
H9BA H 0.6574 0.4284 0.5002 0.026 Uiso 0.208(4) 1 calc R . P A 2
H9BB H 0.5208 0.4105 0.4952 0.026 Uiso 0.208(4) 1 calc R . P A 2
C10A C 0.5935(4) 0.3821(4) 0.41893(18) 0.0326(11) Uani 0.792(4) 1 d . U P A 1
H10A H 0.5932 0.3173 0.4009 0.049 Uiso 0.792(4) 1 calc GR . P A 1
H10B H 0.6698 0.4099 0.4040 0.049 Uiso 0.792(4) 1 calc GR . P A 1
H10C H 0.5227 0.4331 0.4104 0.049 Uiso 0.792(4) 1 calc GR . P A 1
C10B C 0.6357(17) 0.4090(16) 0.4153(8) 0.032(4) Uani 0.208(4) 1 d . U P A 2
H10D H 0.5933 0.3643 0.3965 0.049 Uiso 0.208(4) 1 calc GR . P A 2
H10E H 0.7245 0.3942 0.4023 0.049 Uiso 0.208(4) 1 calc GR . P A 2
H10F H 0.6057 0.4823 0.4054 0.049 Uiso 0.208(4) 1 calc GR . P A 2
C11A C 0.7098(3) 0.1844(2) 0.48024(12) 0.0217(8) Uani 0.792(4) 1 d . U P A 1
H11A H 0.7787 0.1399 0.4964 0.026 Uiso 0.792(4) 1 calc R . P A 1
H11B H 0.7353 0.1942 0.4384 0.026 Uiso 0.792(4) 1 calc R . P A 1
C11B C 0.5550(9) 0.2156(8) 0.4792(4) 0.011(2) Uani 0.208(4) 1 d . U P A 2
H11C H 0.5723 0.2186 0.4368 0.013 Uiso 0.208(4) 1 calc R . P A 2
H11D H 0.4695 0.2504 0.4903 0.013 Uiso 0.208(4) 1 calc R . P A 2
C12A C 0.5981(4) 0.1281(3) 0.4911(2) 0.0261(10) Uani 0.792(4) 1 d . U P A 1
H12A H 0.5336 0.1664 0.4703 0.039 Uiso 0.792(4) 1 calc GR . P A 1
H12B H 0.5671 0.1242 0.5322 0.039 Uiso 0.792(4) 1 calc GR . P A 1
H12C H 0.6216 0.0576 0.4777 0.039 Uiso 0.792(4) 1 calc GR . P A 1
C12B C 0.5648(19) 0.1005(13) 0.5019(8) 0.025(4) Uani 0.208(4) 1 d . U P A 2
H12D H 0.6467 0.0636 0.4879 0.038 Uiso 0.208(4) 1 calc GR . P A 2
H12E H 0.5018 0.0682 0.4885 0.038 Uiso 0.208(4) 1 calc GR . P A 2
H12F H 0.5521 0.0966 0.5439 0.038 Uiso 0.208(4) 1 calc GR . P A 2
C13 C 0.29472(19) 0.12992(17) 0.85027(10) 0.0156(5) Uani 1 1 d . U . . .
C14 C 0.3566(2) 0.16743(17) 0.79528(10) 0.0152(4) Uani 1 1 d . U . . .
C15 C 0.3801(2) 0.10363(17) 0.74815(10) 0.0174(5) Uani 1 1 d . U . . .
H15 H 0.4196 0.1284 0.7121 0.021 Uiso 1 1 calc R . . . .
C16 C 0.3462(2) 0.00660(18) 0.75424(10) 0.0198(5) Uani 1 1 d . U . . .
C17 C 0.2827(2) -0.02790(18) 0.80831(11) 0.0217(5) Uani 1 1 d . U . . .
H17 H 0.2578 -0.0948 0.8114 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2554(2) 0.02927(18) 0.85590(10) 0.0187(5) Uani 1 1 d . U . . .
C19 C 0.3713(2) -0.06604(19) 0.70520(11) 0.0247(5) Uani 1 1 d . U . . .
C20 C 0.4533(2) -0.0243(2) 0.65324(11) 0.0316(6) Uani 1 1 d . U . . .
H20A H 0.4128 0.0435 0.6393 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.4673 -0.0732 0.6229 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.5324 -0.0163 0.6642 0.047 Uiso 1 1 calc GR . . . .
C21 C 0.2470(2) -0.0779(2) 0.68793(13) 0.0353(7) Uani 1 1 d . U . . .
H21A H 0.1939 -0.1043 0.7213 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.2607 -0.1271 0.6577 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.2071 -0.0100 0.6738 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.4365(3) -0.1738(2) 0.72434(13) 0.0374(7) Uani 1 1 d . U . . .
H22A H 0.5190 -0.1676 0.7319 0.056 Uiso 1 1 calc GR . . . .
H22B H 0.4433 -0.2219 0.6940 0.056 Uiso 1 1 calc GR . . . .
H22C H 0.3887 -0.2006 0.7593 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.1827(2) -0.00750(18) 0.91268(11) 0.0230(5) Uani 1 1 d . U . . .
C24 C 0.1481(2) -0.11587(19) 0.90961(13) 0.0320(6) Uani 1 1 d . U . . .
H24A H 0.0975 -0.1139 0.8792 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.1014 -0.1366 0.9464 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.2232 -0.1664 0.9014 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.0640(2) 0.0707(2) 0.92507(12) 0.0277(6) Uani 1 1 d . U . . .
H25A H 0.0850 0.1390 0.9306 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.0133 0.0463 0.9598 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.0179 0.0767 0.8927 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.2598(2) -0.0141(2) 0.96138(11) 0.0272(6) Uani 1 1 d . U . . .
H26A H 0.3370 -0.0616 0.9519 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.2136 -0.0403 0.9970 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.2782 0.0553 0.9663 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.2540(2) 0.49290(17) 0.79709(9) 0.0155(4) Uani 1 1 d . U . . .
C28 C 0.1519(2) 0.57963(18) 0.78153(11) 0.0203(5) Uani 1 1 d . U . . .
C29A C 0.0698(13) 0.5460(12) 0.7458(7) 0.036(3) Uani 0.197(4) 1 d . U P B 2
H29A H 0.1189 0.5178 0.7109 0.053 Uiso 0.197(4) 1 calc GR . P B 2
H29B H 0.0100 0.6059 0.7355 0.053 Uiso 0.197(4) 1 calc GR . P B 2
H29C H 0.0259 0.4922 0.7674 0.053 Uiso 0.197(4) 1 calc GR . P B 2
C29B C 0.0309(3) 0.5379(3) 0.79132(17) 0.0330(9) Uani 0.803(4) 1 d . U P B 1
H29D H 0.0355 0.4814 0.7660 0.049 Uiso 0.803(4) 1 calc GR . P B 1
H29E H -0.0353 0.5940 0.7831 0.049 Uiso 0.803(4) 1 calc GR . P B 1
H29F H 0.0139 0.5112 0.8313 0.049 Uiso 0.803(4) 1 calc GR . P B 1
C30A C 0.1967(12) 0.6803(9) 0.7617(6) 0.028(3) Uani 0.197(4) 1 d . U P B 2
H30A H 0.2367 0.7028 0.7915 0.042 Uiso 0.197(4) 1 calc GR . P B 2
H30B H 0.1268 0.7332 0.7542 0.042 Uiso 0.197(4) 1 calc GR . P B 2
H30C H 0.2560 0.6711 0.7265 0.042 Uiso 0.197(4) 1 calc GR . P B 2
C30B C 0.1841(3) 0.6155(2) 0.71715(13) 0.0236(7) Uani 0.803(4) 1 d . U P B 1
H30D H 0.2625 0.6428 0.7111 0.035 Uiso 0.803(4) 1 calc GR . P B 1
H30E H 0.1189 0.6703 0.7063 0.035 Uiso 0.803(4) 1 calc GR . P B 1
H30F H 0.1910 0.5561 0.6935 0.035 Uiso 0.803(4) 1 calc GR . P B 1
C31A C 0.0490(11) 0.6122(10) 0.8430(6) 0.028(3) Uani 0.197(4) 1 d . U P B 2
H31A H 0.0158 0.5500 0.8608 0.042 Uiso 0.197(4) 1 calc GR . P B 2
H31B H -0.0187 0.6651 0.8327 0.042 Uiso 0.197(4) 1 calc GR . P B 2
H31C H 0.0918 0.6400 0.8700 0.042 Uiso 0.197(4) 1 calc GR . P B 2
C31B C 0.1506(3) 0.6696(2) 0.81819(14) 0.0282(8) Uani 0.803(4) 1 d . U P B 1
H31D H 0.1261 0.6482 0.8585 0.042 Uiso 0.803(4) 1 calc GR . P B 1
H31E H 0.0916 0.7291 0.8067 0.042 Uiso 0.803(4) 1 calc GR . P B 1
H31F H 0.2330 0.6895 0.8131 0.042 Uiso 0.803(4) 1 calc GR . P B 1
C32 C 0.6084(2) 0.34280(17) 0.84107(10) 0.0159(4) Uani 1 1 d . U . . .
C33 C 0.7306(2) 0.34579(19) 0.86225(10) 0.0198(5) Uani 1 1 d . U . . .
C34 C 0.7379(2) 0.4614(2) 0.86626(12) 0.0283(6) Uani 1 1 d . U . . .
H34A H 0.7346 0.4980 0.8285 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.8154 0.4681 0.8793 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.6684 0.4920 0.8936 0.042 Uiso 1 1 calc GR . . . .
C35 C 0.8384(2) 0.2971(2) 0.81977(12) 0.0306(6) Uani 1 1 d . U . . .
H35A H 0.8331 0.2232 0.8175 0.046 Uiso 1 1 calc GR . . . .
H35B H 0.9162 0.3035 0.8327 0.046 Uiso 1 1 calc GR . . . .
H35C H 0.8352 0.3332 0.7819 0.046 Uiso 1 1 calc GR . . . .
C36 C 0.7354(2) 0.2900(2) 0.92164(11) 0.0330(6) Uani 1 1 d . U . . .
H36A H 0.6693 0.3245 0.9493 0.049 Uiso 1 1 calc GR . . . .
H36B H 0.8153 0.2928 0.9334 0.049 Uiso 1 1 calc GR . . . .
H36C H 0.7247 0.2172 0.9202 0.049 Uiso 1 1 calc GR . . . .
C37 C 0.6679(2) 0.15128(17) 0.70404(9) 0.0157(5) Uani 1 1 d . U . . .
C38 C 0.74081(19) 0.09404(17) 0.65699(9) 0.0142(4) Uani 1 1 d . U . . .
C39 C 0.80995(19) -0.00614(17) 0.66885(9) 0.0150(4) Uani 1 1 d . U . . .
C40 C 0.7974(2) -0.04448(17) 0.72484(9) 0.0156(5) Uani 1 1 d . U . . .
H40 H 0.8414 -0.1114 0.7333 0.019 Uiso 1 1 calc R . . . .
C41 C 0.72282(19) 0.00909(17) 0.77154(9) 0.0148(4) Uani 1 1 d . U . . .
C42 C 0.6618(2) 0.10666(17) 0.76093(9) 0.0161(5) Uani 1 1 d . U . . .
H42 H 0.6151 0.1447 0.7917 0.019 Uiso 1 1 calc R . . . .
C43 C 0.8890(2) -0.06612(17) 0.61969(9) 0.0159(5) Uani 1 1 d . U . . .
C44 C 0.8062(2) -0.09110(19) 0.57842(10) 0.0208(5) Uani 1 1 d . U . . .
H44A H 0.7450 -0.1323 0.5993 0.031 Uiso 1 1 calc GR . . . .
H44B H 0.8566 -0.1309 0.5475 0.031 Uiso 1 1 calc GR . . . .
H44C H 0.7640 -0.0260 0.5621 0.031 Uiso 1 1 calc GR . . . .
C45 C 0.9589(2) -0.16959(18) 0.64204(10) 0.0210(5) Uani 1 1 d . U . . .
H45A H 1.0105 -0.1555 0.6695 0.031 Uiso 1 1 calc GR . . . .
H45B H 1.0111 -0.2047 0.6099 0.031 Uiso 1 1 calc GR . . . .
H45C H 0.8997 -0.2144 0.6610 0.031 Uiso 1 1 calc GR . . . .
C46 C 0.9848(2) -0.00059(19) 0.58785(10) 0.0215(5) Uani 1 1 d . U . . .
H46A H 0.9426 0.0649 0.5720 0.032 Uiso 1 1 calc GR . . . .
H46B H 1.0356 -0.0394 0.5566 0.032 Uiso 1 1 calc GR . . . .
H46C H 1.0374 0.0146 0.6146 0.032 Uiso 1 1 calc GR . . . .
C47 C 0.7146(2) -0.04540(18) 0.83170(9) 0.0170(5) Uani 1 1 d . U . . .
C48 C 0.8427(2) -0.0658(2) 0.84991(11) 0.0315(6) Uani 1 1 d . U . . .
H48A H 0.8380 -0.1011 0.8883 0.047 Uiso 1 1 calc GR . . . .
H48B H 0.8730 0.0007 0.8505 0.047 Uiso 1 1 calc GR . . . .
H48C H 0.8993 -0.1099 0.8227 0.047 Uiso 1 1 calc GR . . . .
C49 C 0.6676(3) -0.1494(2) 0.83097(10) 0.0308(6) Uani 1 1 d . U . . .
H49A H 0.6666 -0.1861 0.8689 0.046 Uiso 1 1 calc GR . . . .
H49B H 0.7223 -0.1922 0.8025 0.046 Uiso 1 1 calc GR . . . .
H49C H 0.5841 -0.1364 0.8210 0.046 Uiso 1 1 calc GR . . . .
C50 C 0.6265(2) 0.0197(2) 0.87603(10) 0.0257(6) Uani 1 1 d . U . . .
H50A H 0.5435 0.0317 0.8654 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.6547 0.0868 0.8773 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.6247 -0.0176 0.9138 0.039 Uiso 1 1 calc GR . . . .
C51 C 0.3584(2) 0.30109(18) 0.63220(10) 0.0214(5) Uani 1 1 d . U . . .
C52 C 0.2341(2) 0.29244(19) 0.61367(10) 0.0263(6) Uani 1 1 d . U . . .
C53 C 0.2468(3) 0.2116(2) 0.56909(12) 0.0354(7) Uani 1 1 d . U . . .
H53A H 0.3008 0.2322 0.5345 0.053 Uiso 1 1 calc GR . . . .
H53B H 0.1654 0.2074 0.5594 0.053 Uiso 1 1 calc GR . . . .
H53C H 0.2823 0.1433 0.5848 0.053 Uiso 1 1 calc GR . . . .
C54 C 0.1902(3) 0.4005(2) 0.58542(11) 0.0353(7) Uani 1 1 d . U . . .
H54A H 0.1794 0.4534 0.6135 0.053 Uiso 1 1 calc GR . . . .
H54B H 0.1116 0.3996 0.5720 0.053 Uiso 1 1 calc GR . . . .
H54C H 0.2518 0.4170 0.5529 0.053 Uiso 1 1 calc GR . . . .
C55 C 0.1408(2) 0.2674(2) 0.66577(11) 0.0300(6) Uani 1 1 d . U . . .
H55A H 0.1702 0.1995 0.6840 0.045 Uiso 1 1 calc GR . . . .
H55B H 0.0612 0.2654 0.6535 0.045 Uiso 1 1 calc GR . . . .
H55C H 0.1313 0.3213 0.6932 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.6614(2) 0.46712(18) 0.64491(10) 0.0201(5) Uani 1 1 d . U . . .
C57 C 0.7456(2) 0.54906(19) 0.64415(10) 0.0242(5) Uani 1 1 d . U . . .
C58A C 0.7199(9) 0.6287(5) 0.5944(3) 0.043(2) Uani 0.480(8) 1 d . U P C 2
H58A H 0.7284 0.5925 0.5591 0.064 Uiso 0.480(8) 1 calc GR . P C 2
H58B H 0.7788 0.6783 0.5897 0.064 Uiso 0.480(8) 1 calc GR . P C 2
H58C H 0.6359 0.6663 0.6027 0.064 Uiso 0.480(8) 1 calc GR . P C 2
C58B C 0.7973(7) 0.5835(5) 0.5817(2) 0.0407(18) Uani 0.520(8) 1 d . U P C 1
H58D H 0.8435 0.5228 0.5621 0.061 Uiso 0.520(8) 1 calc GR . P C 1
H58E H 0.8520 0.6351 0.5823 0.061 Uiso 0.520(8) 1 calc GR . P C 1
H58F H 0.7289 0.6143 0.5612 0.061 Uiso 0.520(8) 1 calc GR . P C 1
C59A C 0.8771(6) 0.4972(6) 0.6370(4) 0.044(2) Uani 0.480(8) 1 d . U P C 2
H59A H 0.8883 0.4429 0.6678 0.066 Uiso 0.480(8) 1 calc GR . P C 2
H59B H 0.9310 0.5491 0.6386 0.066 Uiso 0.480(8) 1 calc GR . P C 2
H59C H 0.8981 0.4658 0.5999 0.066 Uiso 0.480(8) 1 calc GR . P C 2
C59B C 0.8548(6) 0.4962(5) 0.6732(4) 0.0417(18) Uani 0.520(8) 1 d . U P C 1
H59D H 0.8251 0.4736 0.7128 0.063 Uiso 0.520(8) 1 calc GR . P C 1
H59E H 0.9125 0.5457 0.6731 0.063 Uiso 0.520(8) 1 calc GR . P C 1
H59F H 0.8967 0.4356 0.6524 0.063 Uiso 0.520(8) 1 calc GR . P C 1
C60A C 0.7121(5) 0.6057(5) 0.7011(3) 0.0235(14) Uani 0.480(8) 1 d . U P C 2
H60A H 0.6243 0.6345 0.7066 0.035 Uiso 0.480(8) 1 calc GR . P C 2
H60B H 0.7612 0.6622 0.6994 0.035 Uiso 0.480(8) 1 calc GR . P C 2
H60C H 0.7297 0.5559 0.7333 0.035 Uiso 0.480(8) 1 calc GR . P C 2
C60B C 0.6792(6) 0.6428(5) 0.6752(4) 0.044(2) Uani 0.520(8) 1 d . U P C 1
H60D H 0.6142 0.6789 0.6540 0.065 Uiso 0.520(8) 1 calc GR . P C 1
H60E H 0.7377 0.6901 0.6780 0.065 Uiso 0.520(8) 1 calc GR . P C 1
H60F H 0.6424 0.6203 0.7137 0.065 Uiso 0.520(8) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9783(15) . ?
Co1 O2 2.1507(15) . ?
Co1 O3 1.9646(14) . ?
Co1 O5 1.9710(15) . ?
Co1 N1 2.2019(18) . ?
Co2 O2 2.1024(15) . ?
Co2 O4 2.0733(15) . ?
Co2 O6 2.0740(16) . ?
Co2 O7 2.1097(15) . ?
Co2 O9 2.0787(17) . ?
Co2 O11 2.0494(16) . ?
Co3A O7 2.150(2) . ?
Co3A O8 1.952(2) . ?
Co3A O10 2.039(2) . ?
Co3A O12 1.919(3) . ?
Co3A N2A 2.190(3) . ?
Co3B O7 2.232(7) . ?
Co3B O8 2.131(7) . ?
Co3B O10 1.653(6) . ?
Co3B O12 2.158(7) . ?
Co3B N2B 2.221(13) . ?
O1 C13 1.290(3) . ?
O2 C14 1.284(3) . ?
O3 C27 1.279(3) . ?
O4 C27 1.240(3) . ?
O5 C32 1.279(3) . ?
O6 C32 1.243(3) . ?
O7 C37 1.289(3) . ?
O8 C38 1.284(2) . ?
O9 C51 1.242(3) . ?
O10 C51 1.272(3) . ?
O11 C56 1.250(3) . ?
O12 C56 1.276(3) . ?
N1 C1 1.498(3) . ?
N1 C3 1.493(3) . ?
N1 C5 1.487(3) . ?
N2A C7A 1.499(5) . ?
N2A C9A 1.489(6) . ?
N2A C11A 1.488(4) . ?
N2B C7B 1.485(15) . ?
N2B C9B 1.51(2) . ?
N2B C11B 1.485(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.514(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.501(17) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.528(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.57(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.519(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.541(18) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.457(3) . ?
C13 C18 1.437(3) . ?
C14 C15 1.416(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.366(3) . ?
C16 C17 1.434(3) . ?
C16 C19 1.525(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 C23 1.536(3) . ?
C19 C20 1.526(4) . ?
C19 C21 1.539(3) . ?
C19 C22 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.534(3) . ?
C23 C25 1.536(3) . ?
C23 C26 1.533(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(3) . ?
C28 C29A 1.478(14) . ?
C28 C29B 1.509(4) . ?
C28 C30A 1.489(12) . ?
C28 C30B 1.559(4) . ?
C28 C31A 1.740(13) . ?
C28 C31B 1.515(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.530(3) . ?
C33 C34 1.534(3) . ?
C33 C35 1.527(3) . ?
C33 C36 1.531(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.454(3) . ?
C37 C42 1.417(3) . ?
C38 C39 1.433(3) . ?
C39 C40 1.370(3) . ?
C39 C43 1.532(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.433(3) . ?
C41 C42 1.364(3) . ?
C41 C47 1.532(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.535(3) . ?
C43 C45 1.539(3) . ?
C43 C46 1.536(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.531(3) . ?
C47 C49 1.531(3) . ?
C47 C50 1.529(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.541(4) . ?
C52 C53 1.531(3) . ?
C52 C54 1.544(3) . ?
C52 C55 1.528(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.528(4) . ?
C57 C58A 1.531(6) . ?
C57 C58B 1.555(6) . ?
C57 C59A 1.498(7) . ?
C57 C59B 1.529(7) . ?
C57 C60A 1.559(6) . ?
C57 C60B 1.506(6) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.91(6) . . ?
O1 Co1 N1 94.48(7) . . ?
O2 Co1 N1 172.38(6) . . ?
O3 Co1 O1 115.66(6) . . ?
O3 Co1 O2 91.67(6) . . ?
O3 Co1 O5 124.17(6) . . ?
O3 Co1 N1 91.82(6) . . ?
O5 Co1 O1 119.42(6) . . ?
O5 Co1 O2 91.24(6) . . ?
O5 Co1 N1 92.40(6) . . ?
O2 Co2 O7 97.13(6) . . ?
O4 Co2 O2 88.38(6) . . ?
O4 Co2 O6 97.36(6) . . ?
O4 Co2 O7 172.86(6) . . ?
O4 Co2 O9 87.04(6) . . ?
O6 Co2 O2 87.15(6) . . ?
O6 Co2 O7 87.48(6) . . ?
O6 Co2 O9 173.59(6) . . ?
O9 Co2 O2 88.31(6) . . ?
O9 Co2 O7 88.58(6) . . ?
O11 Co2 O2 170.86(7) . . ?
O11 Co2 O4 86.57(6) . . ?
O11 Co2 O6 85.94(6) . . ?
O11 Co2 O7 88.55(6) . . ?
O11 Co2 O9 99.02(7) . . ?
O7 Co3A N2A 171.79(12) . . ?
O8 Co3A O7 78.40(9) . . ?
O8 Co3A O10 115.89(11) . . ?
O8 Co3A N2A 93.53(11) . . ?
O10 Co3A O7 89.35(9) . . ?
O10 Co3A N2A 95.62(11) . . ?
O12 Co3A O7 93.23(10) . . ?
O12 Co3A O8 124.79(10) . . ?
O12 Co3A O10 118.49(11) . . ?
O12 Co3A N2A 90.14(12) . . ?
O8 Co3B O7 73.0(2) . . ?
O8 Co3B O12 106.2(2) . . ?
O8 Co3B N2B 93.5(4) . . ?
O10 Co3B O7 97.5(3) . . ?
O10 Co3B O8 126.3(4) . . ?
O10 Co3B O12 125.9(4) . . ?
O10 Co3B N2B 92.6(4) . . ?
O12 Co3B O7 84.8(2) . . ?
O12 Co3B N2B 96.7(4) . . ?
N2B Co3B O7 166.3(4) . . ?
C13 O1 Co1 117.27(14) . . ?
Co2 O2 Co1 111.19(7) . . ?
C14 O2 Co1 112.12(13) . . ?
C14 O2 Co2 136.69(14) . . ?
C27 O3 Co1 124.94(14) . . ?
C27 O4 Co2 137.08(14) . . ?
C32 O5 Co1 132.51(14) . . ?
C32 O6 Co2 137.95(15) . . ?
Co2 O7 Co3A 112.37(8) . . ?
Co2 O7 Co3B 108.05(18) . . ?
C37 O7 Co2 136.26(14) . . ?
C37 O7 Co3A 111.29(14) . . ?
C37 O7 Co3B 114.6(2) . . ?
C38 O8 Co3A 117.55(15) . . ?
C38 O8 Co3B 117.5(2) . . ?
C51 O9 Co2 137.79(16) . . ?
C51 O10 Co3A 131.93(17) . . ?
C51 O10 Co3B 134.1(3) . . ?
C56 O11 Co2 137.25(15) . . ?
C56 O12 Co3A 130.26(16) . . ?
C56 O12 Co3B 127.1(2) . . ?
C1 N1 Co1 110.95(14) . . ?
C3 N1 Co1 110.53(13) . . ?
C3 N1 C1 108.01(17) . . ?
C3 N1 C5 108.46(18) . . ?
C5 N1 Co1 110.57(13) . . ?
C5 N1 C1 108.22(18) . . ?
C7A N2A Co3A 110.7(2) . . ?
C9A N2A Co3A 105.6(3) . . ?
C9A N2A C7A 107.8(3) . . ?
C11A N2A Co3A 111.4(2) . . ?
C11A N2A C7A 108.6(3) . . ?
C11A N2A C9A 112.6(3) . . ?
C7B N2B Co3B 110.6(7) . . ?
C7B N2B C9B 111.4(13) . . ?
C7B N2B C11B 112.4(10) . . ?
C9B N2B Co3B 104.4(12) . . ?
C11B N2B Co3B 110.1(7) . . ?
C11B N2B C9B 107.6(12) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.14(19) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.4 . . ?
N1 C5 H5B 108.4 . . ?
N1 C5 C6 115.33(19) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.5 . . ?
N2A C7A H7AB 108.5 . . ?
N2A C7A C8A 115.0(3) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
N2B C7B H7BA 108.3 . . ?
N2B C7B H7BB 108.3 . . ?
N2B C7B C8B 115.9(10) . . ?
H7BA C7B H7BB 107.4 . . ?
C8B C7B H7BA 108.3 . . ?
C8B C7B H7BB 108.3 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.0 . . ?
N2A C9A H9AB 108.0 . . ?
N2A C9A C10A 117.4(4) . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
N2B C9B H9BA 108.9 . . ?
N2B C9B H9BB 108.9 . . ?
N2B C9B C10B 113.4(18) . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B H9BA 108.9 . . ?
C10B C9B H9BB 108.9 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.8 . . ?
N2A C11A H11B 108.8 . . ?
N2A C11A C12A 113.8(3) . . ?
H11A C11A H11B 107.7 . . ?
C12A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
N2B C11B H11C 108.9 . . ?
N2B C11B H11D 108.9 . . ?
N2B C11B C12B 113.5(11) . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.84(19) . . ?
O1 C13 C18 123.5(2) . . ?
C18 C13 C14 119.7(2) . . ?
O2 C14 C13 115.9(2) . . ?
O2 C14 C15 124.3(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 C19 122.4(2) . . ?
C17 C16 C19 118.5(2) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.8(2) . . ?
C17 C18 C13 116.8(2) . . ?
C17 C18 C23 123.4(2) . . ?
C16 C19 C20 112.1(2) . . ?
C16 C19 C21 108.1(2) . . ?
C16 C19 C22 110.4(2) . . ?
C20 C19 C21 109.3(2) . . ?
C20 C19 C22 107.6(2) . . ?
C22 C19 C21 109.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.7(2) . . ?
C18 C23 C25 107.97(19) . . ?
C18 C23 C26 110.43(19) . . ?
C25 C23 C24 108.7(2) . . ?
C25 C23 C26 110.5(2) . . ?
C26 C23 C24 107.5(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 115.84(19) . . ?
O4 C27 O3 125.2(2) . . ?
O4 C27 C28 119.0(2) . . ?
C27 C28 C30B 108.5(2) . . ?
C27 C28 C31A 109.4(4) . . ?
C29A C28 C27 113.6(6) . . ?
C29A C28 C30A 115.3(8) . . ?
C29A C28 C31A 101.2(8) . . ?
C29B C28 C27 109.2(2) . . ?
C29B C28 C30B 109.9(2) . . ?
C29B C28 C31B 112.5(3) . . ?
C30A C28 C27 113.4(5) . . ?
C30A C28 C31A 102.4(7) . . ?
C31B C28 C27 107.4(2) . . ?
C31B C28 C30B 109.4(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.39(19) . . ?
O6 C32 O5 125.7(2) . . ?
O6 C32 C33 117.80(19) . . ?
C34 C33 C32 105.92(19) . . ?
C35 C33 C32 110.4(2) . . ?
C35 C33 C34 110.0(2) . . ?
C35 C33 C36 109.8(2) . . ?
C36 C33 C32 111.92(19) . . ?
C36 C33 C34 108.7(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.75(19) . . ?
O7 C37 C42 123.9(2) . . ?
C42 C37 C38 120.23(19) . . ?
O8 C38 C37 117.00(18) . . ?
O8 C38 C39 123.5(2) . . ?
C39 C38 C37 119.50(19) . . ?
C38 C39 C43 119.89(19) . . ?
C40 C39 C38 116.6(2) . . ?
C40 C39 C43 123.47(19) . . ?
C39 C40 H40 117.6 . . ?
C39 C40 C41 124.7(2) . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C47 118.76(19) . . ?
C42 C41 C40 118.93(19) . . ?
C42 C41 C47 122.3(2) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.9(2) . . ?
C41 C42 H42 120.1 . . ?
C39 C43 C44 109.56(18) . . ?
C39 C43 C45 111.37(18) . . ?
C39 C43 C46 109.74(19) . . ?
C44 C43 C46 110.20(19) . . ?
C45 C43 C44 108.14(19) . . ?
C45 C43 C46 107.81(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C49 109.40(19) . . ?
C48 C47 C41 109.20(19) . . ?
C48 C47 C49 109.3(2) . . ?
C48 C47 C50 108.7(2) . . ?
C50 C47 C41 112.23(18) . . ?
C50 C47 C49 108.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 126.1(2) . . ?
O9 C51 C52 117.6(2) . . ?
O10 C51 C52 116.2(2) . . ?
C51 C52 C54 105.6(2) . . ?
C53 C52 C51 112.3(2) . . ?
C53 C52 C54 108.0(2) . . ?
C55 C52 C51 110.4(2) . . ?
C55 C52 C53 110.4(2) . . ?
C55 C52 C54 110.0(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.8(2) . . ?
O11 C56 C57 118.7(2) . . ?
O12 C56 C57 116.4(2) . . ?
C56 C57 C58B 110.9(3) . . ?
C56 C57 C60A 109.4(3) . . ?
C58A C57 C56 106.9(3) . . ?
C58A C57 C60A 108.6(4) . . ?
C59A C57 C56 109.4(3) . . ?
C59A C57 C58A 111.9(5) . . ?
C59A C57 C60A 110.6(4) . . ?
C59B C57 C56 106.4(3) . . ?
C59B C57 C58B 107.5(4) . . ?
C60B C57 C56 111.3(3) . . ?
C60B C57 C58B 109.7(4) . . ?
C60B C57 C59B 110.8(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_60k
_database_code_depnum_ccdc_archive 'CCDC 1481085'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1410(5)
_cell_length_b                   13.0395(5)
_cell_length_c                   23.7190(10)
_cell_angle_alpha                84.992(6)
_cell_angle_beta                 80.834(6)
_cell_angle_gamma                80.683(6)
_cell_volume                     3350.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    60
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption using RAPID AUTO, Rigaku software
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32458
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.447
_diffrn_reflns_theta_max         18.934
_diffrn_reflns_theta_min         1.115
_diffrn_ambient_temperature      60.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.4997
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11803
_reflns_number_total             15327
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15327
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.072
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1201
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58a)=Sof(H58b)=Sof(H58c)=Sof(C59A)=Sof(H59a)=Sof(H59b)=
 Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=1-FVAR(1)
 Sof(C58B)=Sof(H58d)=Sof(H58e)=Sof(H58f)=Sof(C59B)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60B)=Sof(H60d)=Sof(H60e)=Sof(H60f)=FVAR(1)
 Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30A)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(2)
 Sof(C29B)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30B)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=Sof(C31B)=Sof(H31d)=Sof(H31e)=Sof(H31f)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=
 Sof(H8Bc)=Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10d)=Sof(H10e)=Sof(H10f)=
 Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C12B)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=
 Sof(H8Ac)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C7A(H7Aa,H7Ab), C7B(H7Ba,H7Bb),
 C9A(H9Aa,H9Ab), C9B(H9Ba,H9Bb), C11A(H11a,H11b), C11B(H11c,H11d)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C8A(H8Aa,H8Ab,H8Ac),
 C8B(H8Ba,H8Bb,H8Bc), C10A(H10a,H10b,H10c), C10B(H10d,H10e,H10f), C12A(H12a,
 H12b,H12c), C12B(H12d,H12e,H12f), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C29A(H29a,H29b,H29c), C29B(H29d,H29e,H29f), C30A(H30a,H30b,H30c),
 C30B(H30d,H30e,H30f), C31A(H31a,H31b,H31c), C31B(H31d,H31e,H31f), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C44(H44a,H44b,H44c),
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C58A(H58a,H58b,H58c), C58B(H58d,H58e,H58f), C59A(H59a,H59b,H59c),
 C59B(H59d,H59e,H59f), C60A(H60a,H60b,H60c), C60B(H60d,H60e,H60f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co1 Co 0.34210(3) 0.32533(2) 0.87553(2) 0.01274(8) Uani 1 1 d . U . . .
Co2 Co 0.48061(3) 0.35633(2) 0.73265(2) 0.01586(8) Uani 1 1 d . U . . .
Co3A Co 0.63631(14) 0.27294(15) 0.59858(8) 0.0130(2) Uani 0.797(4) 1 d . U P A
1
Co3B Co 0.6036(6) 0.2689(6) 0.5962(3) 0.0161(9) Uani 0.203(4) 1 d . U P A 2
O1 O 0.27960(13) 0.19046(12) 0.89185(6) 0.0155(3) Uani 1 1 d . U . . .
O2 O 0.39053(13) 0.25721(12) 0.79398(6) 0.0157(3) Uani 1 1 d . U . . .
O3 O 0.22948(13) 0.43963(12) 0.84405(7) 0.0172(3) Uani 1 1 d . U . . .
O4 O 0.35481(14) 0.48030(12) 0.76473(7) 0.0216(4) Uani 1 1 d . U . . .
O5 O 0.51622(13) 0.33155(12) 0.87956(6) 0.0178(3) Uani 1 1 d . U . . .
O6 O 0.60607(14) 0.35524(12) 0.78871(7) 0.0189(3) Uani 1 1 d . U . . .
O7 O 0.60717(14) 0.23948(12) 0.68985(6) 0.0199(4) Uani 1 1 d . U . . .
O8 O 0.73812(14) 0.13691(12) 0.60635(6) 0.0183(3) Uani 1 1 d . U . . .
O9 O 0.35656(15) 0.33972(13) 0.67845(7) 0.0224(4) Uani 1 1 d . U . . .
O10 O 0.45447(16) 0.27062(14) 0.59714(7) 0.0260(4) Uani 1 1 d . U . . .
O11 O 0.57139(15) 0.46545(12) 0.68396(7) 0.0224(4) Uani 1 1 d . U . . .
O12 O 0.68981(15) 0.40332(13) 0.60489(7) 0.0220(4) Uani 1 1 d . U . . .
N1 N 0.28296(16) 0.37580(15) 0.96309(8) 0.0170(4) Uani 1 1 d . U . . .
N2A N 0.6873(3) 0.2868(2) 0.50559(13) 0.0193(7) Uani 0.797(4) 1 d . U P A 1
N2B N 0.6391(11) 0.2762(10) 0.5011(5) 0.013(2) Uani 0.203(4) 1 d . U P A 2
C1 C 0.1686(2) 0.3333(2) 0.99015(11) 0.0259(6) Uani 1 1 d . U . . .
H1A H 0.1880 0.2564 0.9935 0.031 Uiso 1 1 calc R . . . .
H1B H 0.1457 0.3573 1.0294 0.031 Uiso 1 1 calc R . . . .
C2 C 0.0595(2) 0.3624(2) 0.95953(12) 0.0327(6) Uani 1 1 d . U . . .
H2A H 0.0821 0.3432 0.9198 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.0322 0.4377 0.9602 0.049 Uiso 1 1 calc GR . . . .
H2C H -0.0072 0.3254 0.9785 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.3803(2) 0.33854(19) 0.99975(10) 0.0224(5) Uani 1 1 d . U . . .
H3A H 0.3485 0.3588 1.0392 0.027 Uiso 1 1 calc R . . . .
H3B H 0.4519 0.3748 0.9857 0.027 Uiso 1 1 calc R . . . .
C4 C 0.4240(2) 0.2223(2) 1.00165(11) 0.0254(6) Uani 1 1 d . U . . .
H4A H 0.4560 0.2011 0.9628 0.038 Uiso 1 1 calc GR . . . .
H4B H 0.3550 0.1854 1.0177 0.038 Uiso 1 1 calc GR . . . .
H4C H 0.4892 0.2052 1.0257 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.2564(2) 0.49147(19) 0.96282(11) 0.0236(5) Uani 1 1 d . U . . .
H5A H 0.2339 0.5114 1.0029 0.028 Uiso 1 1 calc R . . . .
H5B H 0.1841 0.5157 0.9431 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3618(2) 0.54837(19) 0.93410(11) 0.0264(6) Uani 1 1 d . U . . .
H6A H 0.3889 0.5260 0.8951 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.4306 0.5321 0.9561 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.3337 0.6236 0.9326 0.040 Uiso 1 1 calc GR . . . .
C7A C 0.8019(3) 0.3372(3) 0.48975(13) 0.0219(8) Uani 0.797(4) 1 d . U P A 1
H7AA H 0.7825 0.4104 0.5005 0.026 Uiso 0.797(4) 1 calc R . P A 1
H7AB H 0.8259 0.3382 0.4477 0.026 Uiso 0.797(4) 1 calc R . P A 1
C7B C 0.7724(10) 0.2312(9) 0.4805(5) 0.015(2) Uani 0.203(4) 1 d . U P A 2
H7BA H 0.7853 0.2310 0.4382 0.017 Uiso 0.203(4) 1 calc R . P A 2
H7BB H 0.7883 0.1581 0.4960 0.017 Uiso 0.203(4) 1 calc R . P A 2
C8A C 0.9104(3) 0.2837(3) 0.51784(15) 0.0222(8) Uani 0.797(4) 1 d . U P A 1
H8AA H 0.9342 0.2126 0.5054 0.033 Uiso 0.797(4) 1 calc GR . P A 1
H8AB H 0.8875 0.2814 0.5595 0.033 Uiso 0.797(4) 1 calc GR . P A 1
H8AC H 0.9798 0.3224 0.5068 0.033 Uiso 0.797(4) 1 calc GR . P A 1
C8B C 0.8644(11) 0.2928(10) 0.4989(5) 0.011(3) Uani 0.203(4) 1 d . U P A 2
H8BA H 0.8704 0.3557 0.4734 0.017 Uiso 0.203(4) 1 calc GR . P A 2
H8BB H 0.9454 0.2495 0.4968 0.017 Uiso 0.203(4) 1 calc GR . P A 2
H8BC H 0.8363 0.3127 0.5383 0.017 Uiso 0.203(4) 1 calc GR . P A 2
C9A C 0.5849(6) 0.3600(4) 0.4840(2) 0.0267(13) Uani 0.797(4) 1 d . U P A 1
H9AA H 0.5789 0.4272 0.5015 0.032 Uiso 0.797(4) 1 calc R . P A 1
H9AB H 0.5074 0.3321 0.4981 0.032 Uiso 0.797(4) 1 calc R . P A 1
C9B C 0.606(2) 0.3873(16) 0.4822(12) 0.020(4) Uani 0.203(4) 1 d . U P A 2
H9BA H 0.6510 0.4297 0.5018 0.024 Uiso 0.203(4) 1 calc R . P A 2
H9BB H 0.5171 0.4087 0.4945 0.024 Uiso 0.203(4) 1 calc R . P A 2
C10A C 0.5928(4) 0.3822(4) 0.41930(17) 0.0328(11) Uani 0.797(4) 1 d . U P A 1
H10A H 0.5881 0.3183 0.4014 0.049 Uiso 0.797(4) 1 calc GR . P A 1
H10B H 0.6709 0.4067 0.4040 0.049 Uiso 0.797(4) 1 calc GR . P A 1
H10C H 0.5244 0.4358 0.4109 0.049 Uiso 0.797(4) 1 calc GR . P A 1
C10B C 0.6355(17) 0.4124(16) 0.4157(8) 0.030(4) Uani 0.203(4) 1 d . U P A 2
H10D H 0.6026 0.3633 0.3955 0.046 Uiso 0.203(4) 1 calc GR . P A 2
H10E H 0.7248 0.4060 0.4042 0.046 Uiso 0.203(4) 1 calc GR . P A 2
H10F H 0.5975 0.4836 0.4060 0.046 Uiso 0.203(4) 1 calc GR . P A 2
C11A C 0.7095(3) 0.1844(2) 0.48027(13) 0.0227(8) Uani 0.797(4) 1 d . U P A 1
H11A H 0.7784 0.1399 0.4963 0.027 Uiso 0.797(4) 1 calc R . P A 1
H11B H 0.7347 0.1946 0.4385 0.027 Uiso 0.797(4) 1 calc R . P A 1
C11B C 0.5549(9) 0.2141(8) 0.4787(4) 0.011(2) Uani 0.203(4) 1 d . U P A 2
H11C H 0.5746 0.2157 0.4365 0.013 Uiso 0.203(4) 1 calc R . P A 2
H11D H 0.4690 0.2487 0.4884 0.013 Uiso 0.203(4) 1 calc R . P A 2
C12A C 0.5978(4) 0.1280(4) 0.4911(2) 0.0282(10) Uani 0.797(4) 1 d . U P A 1
H12A H 0.5344 0.1648 0.4693 0.042 Uiso 0.797(4) 1 calc GR . P A 1
H12B H 0.5652 0.1260 0.5320 0.042 Uiso 0.797(4) 1 calc GR . P A 1
H12C H 0.6219 0.0567 0.4789 0.042 Uiso 0.797(4) 1 calc GR . P A 1
C12B C 0.5631(17) 0.1007(13) 0.5020(8) 0.018(4) Uani 0.203(4) 1 d . U P A 2
H12D H 0.6434 0.0624 0.4871 0.027 Uiso 0.203(4) 1 calc GR . P A 2
H12E H 0.4979 0.0693 0.4900 0.027 Uiso 0.203(4) 1 calc GR . P A 2
H12F H 0.5532 0.0976 0.5439 0.027 Uiso 0.203(4) 1 calc GR . P A 2
C13 C 0.29487(19) 0.12993(17) 0.85055(10) 0.0151(4) Uani 1 1 d . U . . .
C14 C 0.35688(19) 0.16686(17) 0.79546(10) 0.0154(5) Uani 1 1 d . U . . .
C15 C 0.3798(2) 0.10359(18) 0.74849(10) 0.0182(5) Uani 1 1 d . U . . .
H15 H 0.4185 0.1287 0.7125 0.022 Uiso 1 1 calc R . . . .
C16 C 0.3465(2) 0.00622(18) 0.75440(10) 0.0200(5) Uani 1 1 d . U . . .
C17 C 0.2824(2) -0.02760(18) 0.80873(11) 0.0213(5) Uani 1 1 d . U . . .
H17 H 0.2568 -0.0942 0.8119 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2556(2) 0.02942(17) 0.85610(10) 0.0181(5) Uani 1 1 d . U . . .
C19 C 0.3699(2) -0.06636(19) 0.70565(11) 0.0239(5) Uani 1 1 d . U . . .
C20 C 0.4528(2) -0.0246(2) 0.65380(11) 0.0317(6) Uani 1 1 d . U . . .
H20A H 0.4133 0.0437 0.6401 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.4661 -0.0730 0.6233 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.5321 -0.0177 0.6649 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.2461(2) -0.0782(2) 0.68846(13) 0.0354(7) Uani 1 1 d . U . . .
H21A H 0.1936 -0.1054 0.7217 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.2598 -0.1265 0.6579 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.2058 -0.0101 0.6749 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.4354(3) -0.1741(2) 0.72466(13) 0.0359(7) Uani 1 1 d . U . . .
H22A H 0.5181 -0.1678 0.7318 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.4415 -0.2222 0.6945 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.3884 -0.2007 0.7598 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.1837(2) -0.00728(19) 0.91279(11) 0.0235(5) Uani 1 1 d . U . . .
C24 C 0.1485(2) -0.1152(2) 0.90989(13) 0.0317(6) Uani 1 1 d . U . . .
H24A H 0.0976 -0.1131 0.8796 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.1022 -0.1357 0.9467 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.2233 -0.1658 0.9016 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.0648(2) 0.0708(2) 0.92522(12) 0.0284(6) Uani 1 1 d . U . . .
H25A H 0.0856 0.1394 0.9300 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.0151 0.0470 0.9603 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.0179 0.0757 0.8932 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.2604(2) -0.0134(2) 0.96135(11) 0.0287(6) Uani 1 1 d . U . . .
H26A H 0.3378 -0.0605 0.9519 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.2144 -0.0398 0.9969 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2782 0.0561 0.9663 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.2548(2) 0.49237(17) 0.79674(10) 0.0163(5) Uani 1 1 d . U . . .
C28 C 0.1532(2) 0.57902(18) 0.78118(11) 0.0213(5) Uani 1 1 d . U . . .
C29A C 0.0697(18) 0.5462(16) 0.7460(10) 0.039(4) Uani 0.152(4) 1 d . U P B 2
H29A H 0.1175 0.5188 0.7107 0.059 Uiso 0.152(4) 1 calc GR . P B 2
H29B H 0.0095 0.6061 0.7364 0.059 Uiso 0.152(4) 1 calc GR . P B 2
H29C H 0.0267 0.4919 0.7675 0.059 Uiso 0.152(4) 1 calc GR . P B 2
C29B C 0.0319(3) 0.5379(3) 0.79120(17) 0.0371(9) Uani 0.848(4) 1 d . U P B 1
H29D H 0.0356 0.4818 0.7657 0.056 Uiso 0.848(4) 1 calc GR . P B 1
H29E H -0.0340 0.5943 0.7833 0.056 Uiso 0.848(4) 1 calc GR . P B 1
H29F H 0.0153 0.5109 0.8311 0.056 Uiso 0.848(4) 1 calc GR . P B 1
C30A C 0.1960(15) 0.6783(12) 0.7635(7) 0.024(3) Uani 0.152(4) 1 d . U P B 2
H30A H 0.2297 0.7021 0.7950 0.036 Uiso 0.152(4) 1 calc GR . P B 2
H30B H 0.1270 0.7298 0.7536 0.036 Uiso 0.152(4) 1 calc GR . P B 2
H30C H 0.2601 0.6697 0.7301 0.036 Uiso 0.152(4) 1 calc GR . P B 2
C30B C 0.1848(3) 0.6149(2) 0.71723(13) 0.0283(8) Uani 0.848(4) 1 d . U P B 1
H30D H 0.2613 0.6450 0.7115 0.042 Uiso 0.848(4) 1 calc GR . P B 1
H30E H 0.1179 0.6675 0.7061 0.042 Uiso 0.848(4) 1 calc GR . P B 1
H30F H 0.1952 0.5551 0.6937 0.042 Uiso 0.848(4) 1 calc GR . P B 1
C31A C 0.0505(15) 0.6137(13) 0.8446(8) 0.031(4) Uani 0.152(4) 1 d . U P B 2
H31A H 0.0156 0.5523 0.8625 0.046 Uiso 0.152(4) 1 calc GR . P B 2
H31B H -0.0159 0.6681 0.8348 0.046 Uiso 0.152(4) 1 calc GR . P B 2
H31C H 0.0954 0.6397 0.8713 0.046 Uiso 0.152(4) 1 calc GR . P B 2
C31B C 0.1509(3) 0.6687(2) 0.81805(14) 0.0331(8) Uani 0.848(4) 1 d . U P B 1
H31D H 0.1270 0.6468 0.8583 0.050 Uiso 0.848(4) 1 calc GR . P B 1
H31E H 0.0913 0.7277 0.8068 0.050 Uiso 0.848(4) 1 calc GR . P B 1
H31F H 0.2328 0.6895 0.8129 0.050 Uiso 0.848(4) 1 calc GR . P B 1
C32 C 0.6088(2) 0.34247(17) 0.84121(10) 0.0160(5) Uani 1 1 d . U . . .
C33 C 0.7309(2) 0.34565(19) 0.86240(10) 0.0213(5) Uani 1 1 d . U . . .
C34 C 0.7381(2) 0.4612(2) 0.86607(12) 0.0321(6) Uani 1 1 d . U . . .
H34A H 0.7343 0.4974 0.8283 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.8156 0.4682 0.8789 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.6689 0.4919 0.8934 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.8383(2) 0.2961(2) 0.81979(12) 0.0336(6) Uani 1 1 d . U . . .
H35A H 0.8304 0.2231 0.8166 0.050 Uiso 1 1 calc GR . . . .
H35B H 0.9161 0.2996 0.8333 0.050 Uiso 1 1 calc GR . . . .
H35C H 0.8369 0.3338 0.7823 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.7353(2) 0.2902(2) 0.92170(12) 0.0359(7) Uani 1 1 d . U . . .
H36A H 0.6689 0.3244 0.9491 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.8147 0.2933 0.9337 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.7251 0.2172 0.9203 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.6677(2) 0.15107(17) 0.70404(9) 0.0156(5) Uani 1 1 d . U . . .
C38 C 0.74105(19) 0.09371(17) 0.65707(9) 0.0141(4) Uani 1 1 d . U . . .
C39 C 0.80966(19) -0.00691(17) 0.66891(9) 0.0145(4) Uani 1 1 d . U . . .
C40 C 0.7979(2) -0.04519(17) 0.72489(10) 0.0167(5) Uani 1 1 d . U . . .
H40 H 0.8423 -0.1119 0.7334 0.020 Uiso 1 1 calc R . . . .
C41 C 0.7232(2) 0.00864(17) 0.77155(9) 0.0162(5) Uani 1 1 d . U . . .
C42 C 0.66205(19) 0.10623(17) 0.76100(10) 0.0170(5) Uani 1 1 d . U . . .
H42 H 0.6158 0.1441 0.7917 0.020 Uiso 1 1 calc R . . . .
C43 C 0.8888(2) -0.06658(18) 0.61969(10) 0.0171(5) Uani 1 1 d . U . . .
C44 C 0.8059(2) -0.09172(19) 0.57853(10) 0.0222(5) Uani 1 1 d . U . . .
H44A H 0.7462 -0.1343 0.5992 0.033 Uiso 1 1 calc GR . . . .
H44B H 0.8564 -0.1301 0.5472 0.033 Uiso 1 1 calc GR . . . .
H44C H 0.7623 -0.0268 0.5629 0.033 Uiso 1 1 calc GR . . . .
C45 C 0.9588(2) -0.16957(19) 0.64190(11) 0.0232(5) Uani 1 1 d . U . . .
H45A H 1.0141 -0.1551 0.6675 0.035 Uiso 1 1 calc GR . . . .
H45B H 1.0070 -0.2066 0.6095 0.035 Uiso 1 1 calc GR . . . .
H45C H 0.9000 -0.2128 0.6629 0.035 Uiso 1 1 calc GR . . . .
C46 C 0.9845(2) -0.00133(19) 0.58795(11) 0.0238(5) Uani 1 1 d . U . . .
H46A H 0.9425 0.0643 0.5722 0.036 Uiso 1 1 calc GR . . . .
H46B H 1.0350 -0.0401 0.5567 0.036 Uiso 1 1 calc GR . . . .
H46C H 1.0373 0.0135 0.6146 0.036 Uiso 1 1 calc GR . . . .
C47 C 0.7157(2) -0.04583(18) 0.83153(10) 0.0193(5) Uani 1 1 d . U . . .
C48 C 0.8430(2) -0.0659(2) 0.84982(11) 0.0344(7) Uani 1 1 d . U . . .
H48A H 0.8381 -0.1008 0.8883 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.8734 0.0004 0.8502 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.8995 -0.1104 0.8228 0.052 Uiso 1 1 calc GR . . . .
C49 C 0.6688(3) -0.1499(2) 0.83105(11) 0.0355(7) Uani 1 1 d . U . . .
H49A H 0.6650 -0.1851 0.8694 0.053 Uiso 1 1 calc GR . . . .
H49B H 0.7250 -0.1939 0.8037 0.053 Uiso 1 1 calc GR . . . .
H49C H 0.5866 -0.1373 0.8198 0.053 Uiso 1 1 calc GR . . . .
C50 C 0.6270(2) 0.0191(2) 0.87583(10) 0.0289(6) Uani 1 1 d . U . . .
H50A H 0.5443 0.0306 0.8651 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.6548 0.0863 0.8771 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.6254 -0.0182 0.9136 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.3587(2) 0.30075(18) 0.63201(10) 0.0216(5) Uani 1 1 d . U . . .
C52 C 0.2348(2) 0.29258(19) 0.61350(11) 0.0264(6) Uani 1 1 d . U . . .
C53 C 0.2468(3) 0.2109(2) 0.56943(12) 0.0365(7) Uani 1 1 d . U . . .
H53A H 0.3024 0.2299 0.5351 0.055 Uiso 1 1 calc GR . . . .
H53B H 0.1657 0.2081 0.5591 0.055 Uiso 1 1 calc GR . . . .
H53C H 0.2799 0.1426 0.5858 0.055 Uiso 1 1 calc GR . . . .
C54 C 0.1906(3) 0.4008(2) 0.58546(12) 0.0367(7) Uani 1 1 d . U . . .
H54A H 0.1816 0.4538 0.6134 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.1111 0.4003 0.5728 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.2509 0.4170 0.5524 0.055 Uiso 1 1 calc GR . . . .
C55 C 0.1413(2) 0.2675(2) 0.66551(12) 0.0325(6) Uani 1 1 d . U . . .
H55A H 0.1715 0.2005 0.6843 0.049 Uiso 1 1 calc GR . . . .
H55B H 0.0625 0.2636 0.6530 0.049 Uiso 1 1 calc GR . . . .
H55C H 0.1299 0.3224 0.6924 0.049 Uiso 1 1 calc GR . . . .
C56 C 0.6612(2) 0.46653(18) 0.64495(10) 0.0198(5) Uani 1 1 d . U . . .
C57 C 0.7454(2) 0.54879(19) 0.64429(11) 0.0254(6) Uani 1 1 d . U . . .
C58A C 0.7217(11) 0.6274(6) 0.5943(3) 0.047(2) Uani 0.454(9) 1 d . U P C 2
H58A H 0.7273 0.5904 0.5595 0.071 Uiso 0.454(9) 1 calc GR . P C 2
H58B H 0.7832 0.6747 0.5886 0.071 Uiso 0.454(9) 1 calc GR . P C 2
H58C H 0.6393 0.6676 0.6027 0.071 Uiso 0.454(9) 1 calc GR . P C 2
C58B C 0.7947(7) 0.5837(6) 0.5821(3) 0.0446(18) Uani 0.546(9) 1 d . U P C 1
H58D H 0.8385 0.5230 0.5620 0.067 Uiso 0.546(9) 1 calc GR . P C 1
H58E H 0.8510 0.6340 0.5825 0.067 Uiso 0.546(9) 1 calc GR . P C 1
H58F H 0.7257 0.6163 0.5625 0.067 Uiso 0.546(9) 1 calc GR . P C 1
C59A C 0.8767(7) 0.4965(6) 0.6384(5) 0.044(2) Uani 0.454(9) 1 d . U P C 2
H59A H 0.8864 0.4424 0.6694 0.066 Uiso 0.454(9) 1 calc GR . P C 2
H59B H 0.9305 0.5481 0.6405 0.066 Uiso 0.454(9) 1 calc GR . P C 2
H59C H 0.8990 0.4648 0.6015 0.066 Uiso 0.454(9) 1 calc GR . P C 2
C59B C 0.8554(6) 0.4943(5) 0.6726(4) 0.0436(18) Uani 0.546(9) 1 d . U P C 1
H59D H 0.8268 0.4726 0.7124 0.065 Uiso 0.546(9) 1 calc GR . P C 1
H59E H 0.9147 0.5425 0.6717 0.065 Uiso 0.546(9) 1 calc GR . P C 1
H59F H 0.8949 0.4330 0.6519 0.065 Uiso 0.546(9) 1 calc GR . P C 1
C60A C 0.7121(6) 0.6049(6) 0.7008(3) 0.0250(16) Uani 0.454(9) 1 d . U P C 2
H60A H 0.6240 0.6322 0.7066 0.038 Uiso 0.454(9) 1 calc GR . P C 2
H60B H 0.7595 0.6626 0.6987 0.038 Uiso 0.454(9) 1 calc GR . P C 2
H60C H 0.7316 0.5556 0.7328 0.038 Uiso 0.454(9) 1 calc GR . P C 2
C60B C 0.6785(7) 0.6420(5) 0.6756(4) 0.048(2) Uani 0.546(9) 1 d . U P C 1
H60D H 0.6091 0.6747 0.6564 0.072 Uiso 0.546(9) 1 calc GR . P C 1
H60E H 0.7350 0.6923 0.6757 0.072 Uiso 0.546(9) 1 calc GR . P C 1
H60F H 0.6481 0.6197 0.7151 0.072 Uiso 0.546(9) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9798(15) . ?
Co1 O2 2.1526(16) . ?
Co1 O3 1.9626(15) . ?
Co1 O5 1.9723(15) . ?
Co1 N1 2.2007(19) . ?
Co2 O2 2.1025(15) . ?
Co2 O4 2.0731(16) . ?
Co2 O6 2.0747(16) . ?
Co2 O7 2.1116(15) . ?
Co2 O9 2.0788(17) . ?
Co2 O11 2.0465(16) . ?
Co3A O7 2.154(2) . ?
Co3A O8 1.956(2) . ?
Co3A O10 2.037(2) . ?
Co3A O12 1.916(3) . ?
Co3A N2A 2.187(3) . ?
Co3B O7 2.226(8) . ?
Co3B O8 2.115(7) . ?
Co3B O10 1.655(6) . ?
Co3B O12 2.170(7) . ?
Co3B N2B 2.225(15) . ?
O1 C13 1.284(3) . ?
O2 C14 1.289(3) . ?
O3 C27 1.280(3) . ?
O4 C27 1.240(3) . ?
O5 C32 1.280(3) . ?
O6 C32 1.246(3) . ?
O7 C37 1.285(3) . ?
O8 C38 1.286(2) . ?
O9 C51 1.248(3) . ?
O10 C51 1.272(3) . ?
O11 C56 1.251(3) . ?
O12 C56 1.280(3) . ?
N1 C1 1.499(3) . ?
N1 C3 1.492(3) . ?
N1 C5 1.489(3) . ?
N2A C7A 1.510(5) . ?
N2A C9A 1.491(7) . ?
N2A C11A 1.480(5) . ?
N2B C7B 1.525(16) . ?
N2B C9B 1.48(2) . ?
N2B C11B 1.515(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.515(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.536(17) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.528(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.58(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.522(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.527(18) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.458(3) . ?
C13 C18 1.436(3) . ?
C14 C15 1.410(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(3) . ?
C16 C17 1.440(3) . ?
C16 C19 1.522(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(3) . ?
C18 C23 1.532(3) . ?
C19 C20 1.532(4) . ?
C19 C21 1.533(3) . ?
C19 C22 1.540(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(3) . ?
C23 C25 1.539(3) . ?
C23 C26 1.529(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.530(3) . ?
C28 C29A 1.478(19) . ?
C28 C29B 1.511(4) . ?
C28 C30A 1.456(16) . ?
C28 C30B 1.550(4) . ?
C28 C31A 1.783(17) . ?
C28 C31B 1.515(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.531(3) . ?
C33 C34 1.532(4) . ?
C33 C35 1.532(3) . ?
C33 C36 1.529(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.458(3) . ?
C37 C42 1.421(3) . ?
C38 C39 1.437(3) . ?
C39 C40 1.371(3) . ?
C39 C43 1.534(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.437(3) . ?
C41 C42 1.365(3) . ?
C41 C47 1.530(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.534(3) . ?
C43 C45 1.535(3) . ?
C43 C46 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.525(3) . ?
C47 C49 1.533(3) . ?
C47 C50 1.533(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.535(4) . ?
C52 C53 1.533(4) . ?
C52 C54 1.547(3) . ?
C52 C55 1.531(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.533(4) . ?
C57 C58A 1.525(7) . ?
C57 C58B 1.545(6) . ?
C57 C59A 1.502(7) . ?
C57 C59B 1.535(7) . ?
C57 C60A 1.547(7) . ?
C57 C60B 1.507(6) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.82(6) . . ?
O1 Co1 N1 94.59(7) . . ?
O2 Co1 N1 172.41(6) . . ?
O3 Co1 O1 115.56(6) . . ?
O3 Co1 O2 91.59(6) . . ?
O3 Co1 O5 124.20(7) . . ?
O3 Co1 N1 91.93(7) . . ?
O5 Co1 O1 119.46(6) . . ?
O5 Co1 O2 91.25(6) . . ?
O5 Co1 N1 92.33(7) . . ?
O2 Co2 O7 97.25(6) . . ?
O4 Co2 O2 88.32(6) . . ?
O4 Co2 O6 97.24(7) . . ?
O4 Co2 O7 172.89(6) . . ?
O4 Co2 O9 87.07(7) . . ?
O6 Co2 O2 87.12(6) . . ?
O6 Co2 O7 87.49(6) . . ?
O6 Co2 O9 173.66(6) . . ?
O9 Co2 O2 88.38(6) . . ?
O9 Co2 O7 88.66(6) . . ?
O11 Co2 O2 170.76(7) . . ?
O11 Co2 O4 86.52(6) . . ?
O11 Co2 O6 85.94(7) . . ?
O11 Co2 O7 88.54(6) . . ?
O11 Co2 O9 99.00(7) . . ?
O7 Co3A N2A 171.49(12) . . ?
O8 Co3A O7 78.26(9) . . ?
O8 Co3A O10 115.83(11) . . ?
O8 Co3A N2A 93.35(12) . . ?
O10 Co3A O7 89.47(9) . . ?
O10 Co3A N2A 95.52(11) . . ?
O12 Co3A O7 93.19(10) . . ?
O12 Co3A O8 124.50(10) . . ?
O12 Co3A O10 118.83(11) . . ?
O12 Co3A N2A 90.44(13) . . ?
O8 Co3B O7 73.5(2) . . ?
O8 Co3B O12 106.2(3) . . ?
O8 Co3B N2B 94.7(4) . . ?
O10 Co3B O7 97.9(4) . . ?
O10 Co3B O8 127.2(4) . . ?
O10 Co3B O12 125.2(4) . . ?
O10 Co3B N2B 92.1(4) . . ?
O12 Co3B O7 84.7(3) . . ?
O12 Co3B N2B 95.6(4) . . ?
N2B Co3B O7 167.6(4) . . ?
C13 O1 Co1 117.49(14) . . ?
Co2 O2 Co1 111.19(7) . . ?
C14 O2 Co1 112.07(13) . . ?
C14 O2 Co2 136.74(15) . . ?
C27 O3 Co1 124.87(14) . . ?
C27 O4 Co2 136.99(15) . . ?
C32 O5 Co1 132.74(15) . . ?
C32 O6 Co2 138.14(14) . . ?
Co2 O7 Co3A 112.23(8) . . ?
Co2 O7 Co3B 108.4(2) . . ?
C37 O7 Co2 136.27(14) . . ?
C37 O7 Co3A 111.42(15) . . ?
C37 O7 Co3B 114.2(2) . . ?
C38 O8 Co3A 117.68(15) . . ?
C38 O8 Co3B 117.6(3) . . ?
C51 O9 Co2 137.80(16) . . ?
C51 O10 Co3A 132.03(17) . . ?
C51 O10 Co3B 134.3(3) . . ?
C56 O11 Co2 137.38(15) . . ?
C56 O12 Co3A 130.09(16) . . ?
C56 O12 Co3B 126.9(3) . . ?
C1 N1 Co1 110.93(15) . . ?
C3 N1 Co1 110.85(13) . . ?
C3 N1 C1 107.88(18) . . ?
C5 N1 Co1 110.68(14) . . ?
C5 N1 C1 108.06(18) . . ?
C5 N1 C3 108.33(18) . . ?
C7A N2A Co3A 110.5(2) . . ?
C9A N2A Co3A 105.5(3) . . ?
C9A N2A C7A 106.9(3) . . ?
C11A N2A Co3A 112.1(2) . . ?
C11A N2A C7A 108.6(3) . . ?
C11A N2A C9A 113.1(4) . . ?
C7B N2B Co3B 110.1(7) . . ?
C9B N2B Co3B 105.9(13) . . ?
C9B N2B C7B 113.7(14) . . ?
C9B N2B C11B 108.2(13) . . ?
C11B N2B Co3B 109.8(8) . . ?
C11B N2B C7B 109.1(10) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.1(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
N1 C5 C6 115.21(19) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.7 . . ?
N2A C7A H7AB 108.7 . . ?
N2A C7A C8A 114.3(3) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
N2B C7B H7BA 109.1 . . ?
N2B C7B H7BB 109.1 . . ?
N2B C7B C8B 112.6(10) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.1 . . ?
C8B C7B H7BB 109.1 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 107.9 . . ?
N2A C9A H9AB 107.9 . . ?
N2A C9A C10A 117.6(4) . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A H9AA 107.9 . . ?
C10A C9A H9AB 107.9 . . ?
N2B C9B H9BA 108.6 . . ?
N2B C9B H9BB 108.6 . . ?
N2B C9B C10B 114.7(19) . . ?
H9BA C9B H9BB 107.6 . . ?
C10B C9B H9BA 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.9 . . ?
N2A C11A H11B 108.9 . . ?
N2A C11A C12A 113.5(3) . . ?
H11A C11A H11B 107.7 . . ?
C12A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
N2B C11B H11C 108.6 . . ?
N2B C11B H11D 108.6 . . ?
N2B C11B C12B 114.8(10) . . ?
H11C C11B H11D 107.5 . . ?
C12B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.9(2) . . ?
O1 C13 C18 123.8(2) . . ?
C18 C13 C14 119.3(2) . . ?
O2 C14 C13 115.7(2) . . ?
O2 C14 C15 124.1(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 C19 123.1(2) . . ?
C17 C16 C19 118.5(2) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.6(2) . . ?
C18 C17 H17 117.7 . . ?
C13 C18 C23 119.6(2) . . ?
C17 C18 C13 117.0(2) . . ?
C17 C18 C23 123.4(2) . . ?
C16 C19 C20 111.5(2) . . ?
C16 C19 C21 108.7(2) . . ?
C16 C19 C22 110.4(2) . . ?
C20 C19 C21 109.7(2) . . ?
C20 C19 C22 107.2(2) . . ?
C21 C19 C22 109.3(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 107.96(19) . . ?
C24 C23 C18 111.8(2) . . ?
C24 C23 C25 108.4(2) . . ?
C26 C23 C18 110.62(19) . . ?
C26 C23 C24 107.7(2) . . ?
C26 C23 C25 110.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 115.72(19) . . ?
O4 C27 O3 125.1(2) . . ?
O4 C27 C28 119.2(2) . . ?
C27 C28 C30B 108.6(2) . . ?
C27 C28 C31A 109.0(5) . . ?
C29A C28 C27 114.1(8) . . ?
C29A C28 C31A 101.7(11) . . ?
C29B C28 C27 109.3(2) . . ?
C29B C28 C30B 110.0(2) . . ?
C29B C28 C31B 111.6(3) . . ?
C30A C28 C27 113.6(6) . . ?
C30A C28 C29A 116.4(11) . . ?
C30A C28 C31A 100.0(9) . . ?
C31B C28 C27 107.6(2) . . ?
C31B C28 C30B 109.6(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.6(2) . . ?
O6 C32 O5 125.4(2) . . ?
O6 C32 C33 117.92(19) . . ?
C32 C33 C34 105.80(19) . . ?
C32 C33 C35 110.0(2) . . ?
C34 C33 C35 110.4(2) . . ?
C36 C33 C32 111.72(19) . . ?
C36 C33 C34 109.0(2) . . ?
C36 C33 C35 109.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.91(19) . . ?
O7 C37 C42 124.1(2) . . ?
C42 C37 C38 119.93(19) . . ?
O8 C38 C37 116.74(18) . . ?
O8 C38 C39 123.57(19) . . ?
C39 C38 C37 119.67(19) . . ?
C38 C39 C43 119.79(19) . . ?
C40 C39 C38 116.7(2) . . ?
C40 C39 C43 123.48(19) . . ?
C39 C40 H40 117.8 . . ?
C39 C40 C41 124.5(2) . . ?
C41 C40 H40 117.8 . . ?
C40 C41 C47 118.44(19) . . ?
C42 C41 C40 119.1(2) . . ?
C42 C41 C47 122.4(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C45 111.34(19) . . ?
C39 C43 C46 109.98(19) . . ?
C44 C43 C39 109.47(18) . . ?
C44 C43 C45 108.17(19) . . ?
C44 C43 C46 110.35(19) . . ?
C46 C43 C45 107.50(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C49 109.5(2) . . ?
C41 C47 C50 112.05(19) . . ?
C48 C47 C41 109.58(19) . . ?
C48 C47 C49 109.2(2) . . ?
C48 C47 C50 108.8(2) . . ?
C49 C47 C50 107.6(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.9(2) . . ?
O9 C51 C52 117.6(2) . . ?
O10 C51 C52 116.4(2) . . ?
C51 C52 C54 105.8(2) . . ?
C53 C52 C51 112.4(2) . . ?
C53 C52 C54 108.6(2) . . ?
C55 C52 C51 110.6(2) . . ?
C55 C52 C53 109.7(2) . . ?
C55 C52 C54 109.6(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 125.1(2) . . ?
O11 C56 C57 118.6(2) . . ?
O12 C56 C57 116.3(2) . . ?
C56 C57 C58B 110.5(3) . . ?
C56 C57 C59B 105.9(3) . . ?
C56 C57 C60A 109.4(3) . . ?
C58A C57 C56 107.2(4) . . ?
C58A C57 C60A 109.2(4) . . ?
C59A C57 C56 109.2(4) . . ?
C59A C57 C58A 112.1(5) . . ?
C59A C57 C60A 109.7(4) . . ?
C59B C57 C58B 107.8(4) . . ?
C60B C57 C56 111.0(3) . . ?
C60B C57 C58B 109.7(4) . . ?
C60B C57 C59B 111.8(5) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_80k
_database_code_depnum_ccdc_archive 'CCDC 1481086'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1496(5)
_cell_length_b                   13.0524(6)
_cell_length_c                   23.7319(11)
_cell_angle_alpha                84.994(6)
_cell_angle_beta                 80.842(6)
_cell_angle_gamma                80.675(6)
_cell_volume                     3357.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34205
_cell_measurement_temperature    80
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using RAPID AUTO, Rigaku
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        17.447
_diffrn_reflns_theta_max         18.934
_diffrn_reflns_theta_min         1.114
_diffrn_ambient_temperature      80.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.4997
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11709
_reflns_number_total             15361
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         15361
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.123
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1176
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58a)=Sof(H58b)=Sof(H58c)=Sof(C59A)=Sof(H59a)=Sof(H59b)=
 Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=1-FVAR(1)
 Sof(C58B)=Sof(H58d)=Sof(H58e)=Sof(H58f)=Sof(C59B)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60B)=Sof(H60d)=Sof(H60e)=Sof(H60f)=FVAR(1)
 Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30A)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(2)
 Sof(C29B)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30B)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=Sof(C31B)=Sof(H31d)=Sof(H31e)=Sof(H31f)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=
 Sof(H8Bc)=Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10d)=Sof(H10e)=Sof(H10f)=
 Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C12B)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=
 Sof(H8Ac)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C7A(H7Aa,H7Ab), C7B(H7Ba,H7Bb),
 C9A(H9Aa,H9Ab), C9B(H9Ba,H9Bb), C11A(H11a,H11b), C11B(H11c,H11d)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C8A(H8Aa,H8Ab,H8Ac),
 C8B(H8Ba,H8Bb,H8Bc), C10A(H10a,H10b,H10c), C10B(H10d,H10e,H10f), C12A(H12a,
 H12b,H12c), C12B(H12d,H12e,H12f), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C29A(H29a,H29b,H29c), C29B(H29d,H29e,H29f), C30A(H30a,H30b,H30c),
 C30B(H30d,H30e,H30f), C31A(H31a,H31b,H31c), C31B(H31d,H31e,H31f), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C44(H44a,H44b,H44c),
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C58A(H58a,H58b,H58c), C58B(H58d,H58e,H58f), C59A(H59a,H59b,H59c),
 C59B(H59d,H59e,H59f), C60A(H60a,H60b,H60c), C60B(H60d,H60e,H60f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co1 Co 0.34236(3) 0.32522(2) 0.87543(2) 0.01405(8) Uani 1 1 d . U . . .
Co2 Co 0.48080(3) 0.35596(2) 0.73260(2) 0.01648(8) Uani 1 1 d . U . . .
Co3A Co 0.63658(15) 0.27265(16) 0.59848(9) 0.0135(2) Uani 0.795(4) 1 d . U P A
1
Co3B Co 0.6042(6) 0.2692(7) 0.5966(4) 0.0173(10) Uani 0.205(4) 1 d . U P A 2
O1 O 0.27999(13) 0.19037(12) 0.89195(7) 0.0172(3) Uani 1 1 d . U . . .
O2 O 0.39085(13) 0.25725(11) 0.79397(7) 0.0170(3) Uani 1 1 d . U . . .
O3 O 0.22980(13) 0.43948(12) 0.84385(7) 0.0191(4) Uani 1 1 d . U . . .
O4 O 0.35498(14) 0.47979(12) 0.76462(7) 0.0228(4) Uani 1 1 d . U . . .
O5 O 0.51620(13) 0.33131(12) 0.87930(7) 0.0196(3) Uani 1 1 d . U . . .
O6 O 0.60606(14) 0.35485(12) 0.78861(7) 0.0207(4) Uani 1 1 d . U . . .
O7 O 0.60734(14) 0.23924(12) 0.68976(7) 0.0215(4) Uani 1 1 d . U . . .
O8 O 0.73849(14) 0.13668(12) 0.60634(6) 0.0190(3) Uani 1 1 d . U . . .
O9 O 0.35689(15) 0.33926(13) 0.67842(7) 0.0242(4) Uani 1 1 d . U . . .
O10 O 0.45497(15) 0.27035(13) 0.59726(7) 0.0266(4) Uani 1 1 d . U . . .
O11 O 0.57134(15) 0.46523(12) 0.68380(7) 0.0239(4) Uani 1 1 d . U . . .
O12 O 0.68979(15) 0.40326(12) 0.60508(7) 0.0233(4) Uani 1 1 d . U . . .
N1 N 0.28274(16) 0.37582(15) 0.96296(8) 0.0194(4) Uani 1 1 d . U . . .
N2A N 0.6869(3) 0.2868(2) 0.50543(13) 0.0189(7) Uani 0.795(4) 1 d . U P A 1
N2B N 0.6399(11) 0.2741(10) 0.5012(6) 0.015(2) Uani 0.205(4) 1 d . U P A 2
C1 C 0.1690(2) 0.3338(2) 0.99013(11) 0.0281(6) Uani 1 1 d . U . . .
H1A H 0.1883 0.2570 0.9939 0.034 Uiso 1 1 calc R . . . .
H1B H 0.1460 0.3584 1.0292 0.034 Uiso 1 1 calc R . . . .
C2 C 0.0601(2) 0.3622(2) 0.95949(13) 0.0358(7) Uani 1 1 d . U . . .
H2A H 0.0824 0.3415 0.9200 0.054 Uiso 1 1 calc GR . . . .
H2B H 0.0335 0.4375 0.9594 0.054 Uiso 1 1 calc GR . . . .
H2C H -0.0070 0.3262 0.9790 0.054 Uiso 1 1 calc GR . . . .
C3 C 0.3802(2) 0.3383(2) 0.99968(10) 0.0264(6) Uani 1 1 d . U . . .
H3A H 0.3484 0.3587 1.0391 0.032 Uiso 1 1 calc R . . . .
H3B H 0.4518 0.3744 0.9856 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4239(2) 0.2226(2) 1.00186(11) 0.0282(6) Uani 1 1 d . U . . .
H4A H 0.4532 0.2007 0.9630 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.3558 0.1859 1.0193 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.4911 0.2062 1.0248 0.042 Uiso 1 1 calc GR . . . .
C5 C 0.2560(2) 0.49136(19) 0.96253(11) 0.0270(6) Uani 1 1 d . U . . .
H5A H 0.2331 0.5115 1.0025 0.032 Uiso 1 1 calc R . . . .
H5B H 0.1840 0.5154 0.9426 0.032 Uiso 1 1 calc R . . . .
C6 C 0.3613(2) 0.5481(2) 0.93399(11) 0.0301(6) Uani 1 1 d . U . . .
H6A H 0.3894 0.5248 0.8953 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.4294 0.5326 0.9564 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.3329 0.6232 0.9319 0.045 Uiso 1 1 calc GR . . . .
C7A C 0.8016(3) 0.3368(3) 0.48956(14) 0.0235(8) Uani 0.795(4) 1 d . U P A 1
H7AA H 0.7821 0.4102 0.4997 0.028 Uiso 0.795(4) 1 calc R . P A 1
H7AB H 0.8261 0.3368 0.4476 0.028 Uiso 0.795(4) 1 calc R . P A 1
C7B C 0.7713(10) 0.2323(9) 0.4810(5) 0.019(3) Uani 0.205(4) 1 d . U P A 2
H7BA H 0.7835 0.2328 0.4387 0.022 Uiso 0.205(4) 1 calc R . P A 2
H7BB H 0.7877 0.1590 0.4958 0.022 Uiso 0.205(4) 1 calc R . P A 2
C8A C 0.9100(3) 0.2843(3) 0.51811(15) 0.0242(8) Uani 0.795(4) 1 d . U P A 1
H8AA H 0.9340 0.2129 0.5063 0.036 Uiso 0.795(4) 1 calc GR . P A 1
H8AB H 0.8869 0.2831 0.5597 0.036 Uiso 0.795(4) 1 calc GR . P A 1
H8AC H 0.9793 0.3230 0.5068 0.036 Uiso 0.795(4) 1 calc GR . P A 1
C8B C 0.8647(12) 0.2908(11) 0.4983(5) 0.016(3) Uani 0.205(4) 1 d . U P A 2
H8BA H 0.8806 0.3475 0.4696 0.025 Uiso 0.205(4) 1 calc GR . P A 2
H8BB H 0.9414 0.2432 0.5012 0.025 Uiso 0.205(4) 1 calc GR . P A 2
H8BC H 0.8327 0.3196 0.5355 0.025 Uiso 0.205(4) 1 calc GR . P A 2
C9A C 0.5844(5) 0.3603(4) 0.4845(2) 0.0256(12) Uani 0.795(4) 1 d . U P A 1
H9AA H 0.5787 0.4273 0.5021 0.031 Uiso 0.795(4) 1 calc R . P A 1
H9AB H 0.5069 0.3324 0.4985 0.031 Uiso 0.795(4) 1 calc R . P A 1
C9B C 0.611(2) 0.3863(15) 0.4795(11) 0.021(4) Uani 0.205(4) 1 d . U P A 2
H9BA H 0.6605 0.4279 0.4971 0.025 Uiso 0.205(4) 1 calc R . P A 2
H9BB H 0.5235 0.4114 0.4929 0.025 Uiso 0.205(4) 1 calc R . P A 2
C10A C 0.5927(5) 0.3825(4) 0.41959(19) 0.0363(12) Uani 0.795(4) 1 d . U P A 1
H10A H 0.5953 0.3174 0.4014 0.054 Uiso 0.795(4) 1 calc GR . P A 1
H10B H 0.6675 0.4125 0.4049 0.054 Uiso 0.795(4) 1 calc GR . P A 1
H10C H 0.5207 0.4316 0.4110 0.054 Uiso 0.795(4) 1 calc GR . P A 1
C10B C 0.6356(16) 0.4076(18) 0.4139(9) 0.032(4) Uani 0.205(4) 1 d . U P A 2
H10D H 0.5791 0.3750 0.3961 0.048 Uiso 0.205(4) 1 calc GR . P A 2
H10E H 0.7206 0.3787 0.3995 0.048 Uiso 0.205(4) 1 calc GR . P A 2
H10F H 0.6227 0.4829 0.4046 0.048 Uiso 0.205(4) 1 calc GR . P A 2
C11A C 0.7094(3) 0.1847(3) 0.48030(13) 0.0256(8) Uani 0.795(4) 1 d . U P A 1
H11A H 0.7783 0.1405 0.4964 0.031 Uiso 0.795(4) 1 calc R . P A 1
H11B H 0.7347 0.1948 0.4385 0.031 Uiso 0.795(4) 1 calc R . P A 1
C11B C 0.5550(10) 0.2139(9) 0.4791(4) 0.015(2) Uani 0.205(4) 1 d . U P A 2
H11C H 0.5733 0.2161 0.4368 0.019 Uiso 0.205(4) 1 calc R . P A 2
H11D H 0.4693 0.2482 0.4895 0.019 Uiso 0.205(4) 1 calc R . P A 2
C12A C 0.5975(5) 0.1279(4) 0.4911(2) 0.0283(10) Uani 0.795(4) 1 d . U P A 1
H12A H 0.5321 0.1671 0.4714 0.043 Uiso 0.795(4) 1 calc GR . P A 1
H12B H 0.5683 0.1218 0.5323 0.043 Uiso 0.795(4) 1 calc GR . P A 1
H12C H 0.6205 0.0583 0.4766 0.043 Uiso 0.795(4) 1 calc GR . P A 1
C12B C 0.566(2) 0.0999(14) 0.5024(9) 0.028(4) Uani 0.205(4) 1 d . U P A 2
H12D H 0.6460 0.0625 0.4870 0.042 Uiso 0.205(4) 1 calc GR . P A 2
H12E H 0.5005 0.0677 0.4908 0.042 Uiso 0.205(4) 1 calc GR . P A 2
H12F H 0.5571 0.0968 0.5442 0.042 Uiso 0.205(4) 1 calc GR . P A 2
C13 C 0.29543(19) 0.12971(17) 0.85026(10) 0.0159(5) Uani 1 1 d . U . . .
C14 C 0.35711(19) 0.16691(17) 0.79534(10) 0.0153(5) Uani 1 1 d . U . . .
C15 C 0.3799(2) 0.10372(17) 0.74851(10) 0.0184(5) Uani 1 1 d . U . . .
H15 H 0.4185 0.1287 0.7125 0.022 Uiso 1 1 calc R . . . .
C16 C 0.3465(2) 0.00613(18) 0.75462(10) 0.0206(5) Uani 1 1 d . U . . .
C17 C 0.2827(2) -0.02755(18) 0.80882(11) 0.0218(5) Uani 1 1 d . U . . .
H17 H 0.2574 -0.0942 0.8120 0.026 Uiso 1 1 calc R . . . .
C18 C 0.2559(2) 0.02949(17) 0.85618(10) 0.0196(5) Uani 1 1 d . U . . .
C19 C 0.3705(2) -0.06646(19) 0.70578(11) 0.0253(5) Uani 1 1 d . U . . .
C20 C 0.4527(2) -0.0247(2) 0.65385(12) 0.0355(7) Uani 1 1 d . U . . .
H20A H 0.4132 0.0437 0.6404 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.4651 -0.0727 0.6232 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.5322 -0.0183 0.6647 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.2467(2) -0.0781(2) 0.68838(13) 0.0386(7) Uani 1 1 d . U . . .
H21A H 0.1938 -0.1048 0.7216 0.058 Uiso 1 1 calc GR . . . .
H21B H 0.2604 -0.1268 0.6580 0.058 Uiso 1 1 calc GR . . . .
H21C H 0.2068 -0.0102 0.6745 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.4359(3) -0.17382(19) 0.72476(13) 0.0391(7) Uani 1 1 d . U . . .
H22A H 0.5191 -0.1678 0.7312 0.059 Uiso 1 1 calc GR . . . .
H22B H 0.4406 -0.2223 0.6949 0.059 Uiso 1 1 calc GR . . . .
H22C H 0.3897 -0.1999 0.7603 0.059 Uiso 1 1 calc GR . . . .
C23 C 0.1840(2) -0.00732(18) 0.91271(11) 0.0252(6) Uani 1 1 d . U . . .
C24 C 0.1494(2) -0.1152(2) 0.90959(13) 0.0343(7) Uani 1 1 d . U . . .
H24A H 0.0998 -0.1134 0.8789 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.1020 -0.1356 0.9461 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.2243 -0.1657 0.9018 0.052 Uiso 1 1 calc GR . . . .
C25 C 0.0652(2) 0.0709(2) 0.92522(12) 0.0304(6) Uani 1 1 d . U . . .
H25A H 0.0861 0.1393 0.9302 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.0154 0.0470 0.9603 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.0184 0.0761 0.8932 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.2612(2) -0.0135(2) 0.96125(11) 0.0304(6) Uani 1 1 d . U . . .
H26A H 0.3364 -0.0635 0.9527 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.2137 -0.0361 0.9972 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.2830 0.0552 0.9648 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.2550(2) 0.49199(17) 0.79661(10) 0.0174(5) Uani 1 1 d . U . . .
C28 C 0.1538(2) 0.57845(18) 0.78093(11) 0.0232(5) Uani 1 1 d . U . . .
C29A C 0.069(2) 0.5465(18) 0.7455(11) 0.041(5) Uani 0.132(4) 1 d . U P B 2
H29A H 0.1014 0.5568 0.7049 0.061 Uiso 0.132(4) 1 calc GR . P B 2
H29B H -0.0123 0.5887 0.7536 0.061 Uiso 0.132(4) 1 calc GR . P B 2
H29C H 0.0616 0.4729 0.7548 0.061 Uiso 0.132(4) 1 calc GR . P B 2
C29B C 0.0323(3) 0.5377(3) 0.79106(19) 0.0441(11) Uani 0.868(4) 1 d . U P B 1
H29D H 0.0355 0.4821 0.7654 0.066 Uiso 0.868(4) 1 calc GR . P B 1
H29E H -0.0335 0.5943 0.7835 0.066 Uiso 0.868(4) 1 calc GR . P B 1
H29F H 0.0163 0.5101 0.8308 0.066 Uiso 0.868(4) 1 calc GR . P B 1
C30A C 0.197(2) 0.6768(15) 0.7636(10) 0.037(5) Uani 0.132(4) 1 d . U P B 2
H30A H 0.2211 0.7043 0.7965 0.056 Uiso 0.132(4) 1 calc GR . P B 2
H30B H 0.1308 0.7262 0.7493 0.056 Uiso 0.132(4) 1 calc GR . P B 2
H30C H 0.2676 0.6664 0.7334 0.056 Uiso 0.132(4) 1 calc GR . P B 2
C30B C 0.1850(3) 0.6146(2) 0.71756(13) 0.0336(8) Uani 0.868(4) 1 d . U P B 1
H30D H 0.2625 0.6430 0.7117 0.050 Uiso 0.868(4) 1 calc GR . P B 1
H30E H 0.1191 0.6685 0.7068 0.050 Uiso 0.868(4) 1 calc GR . P B 1
H30F H 0.1931 0.5554 0.6938 0.050 Uiso 0.868(4) 1 calc GR . P B 1
C31A C 0.0492(16) 0.6117(15) 0.8448(8) 0.027(4) Uani 0.132(4) 1 d . U P B 2
H31A H 0.0148 0.5499 0.8621 0.041 Uiso 0.132(4) 1 calc GR . P B 2
H31B H -0.0173 0.6659 0.8351 0.041 Uiso 0.132(4) 1 calc GR . P B 2
H31C H 0.0933 0.6374 0.8719 0.041 Uiso 0.132(4) 1 calc GR . P B 2
C31B C 0.1512(3) 0.6680(2) 0.81799(15) 0.0373(9) Uani 0.868(4) 1 d . U P B 1
H31D H 0.1258 0.6464 0.8581 0.056 Uiso 0.868(4) 1 calc GR . P B 1
H31E H 0.0928 0.7275 0.8063 0.056 Uiso 0.868(4) 1 calc GR . P B 1
H31F H 0.2334 0.6881 0.8135 0.056 Uiso 0.868(4) 1 calc GR . P B 1
C32 C 0.6084(2) 0.34226(17) 0.84097(10) 0.0183(5) Uani 1 1 d . U . . .
C33 C 0.7305(2) 0.34540(19) 0.86245(11) 0.0237(5) Uani 1 1 d . U . . .
C34 C 0.7378(2) 0.4609(2) 0.86582(13) 0.0357(7) Uani 1 1 d . U . . .
H34A H 0.7340 0.4968 0.8280 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.8153 0.4679 0.8785 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.6688 0.4917 0.8931 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.8381(2) 0.2962(2) 0.81991(12) 0.0350(7) Uani 1 1 d . U . . .
H35A H 0.8312 0.2230 0.8170 0.052 Uiso 1 1 calc GR . . . .
H35B H 0.9157 0.3008 0.8332 0.052 Uiso 1 1 calc GR . . . .
H35C H 0.8361 0.3333 0.7823 0.052 Uiso 1 1 calc GR . . . .
C36 C 0.7353(2) 0.2899(2) 0.92163(12) 0.0380(7) Uani 1 1 d . U . . .
H36A H 0.6680 0.3232 0.9490 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.8141 0.2944 0.9339 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.7269 0.2167 0.9200 0.057 Uiso 1 1 calc GR . . . .
C37 C 0.6679(2) 0.15063(17) 0.70406(10) 0.0168(5) Uani 1 1 d . U . . .
C38 C 0.74118(19) 0.09341(17) 0.65705(9) 0.0159(5) Uani 1 1 d . U . . .
C39 C 0.80983(19) -0.00671(17) 0.66906(10) 0.0157(5) Uani 1 1 d . U . . .
C40 C 0.7978(2) -0.04458(17) 0.72493(10) 0.0189(5) Uani 1 1 d . U . . .
H40 H 0.8422 -0.1111 0.7334 0.023 Uiso 1 1 calc R . . . .
C41 C 0.7234(2) 0.00849(18) 0.77148(10) 0.0190(5) Uani 1 1 d . U . . .
C42 C 0.6622(2) 0.10627(17) 0.76076(10) 0.0182(5) Uani 1 1 d . U . . .
H42 H 0.6158 0.1443 0.7914 0.022 Uiso 1 1 calc R . . . .
C43 C 0.8884(2) -0.06610(17) 0.62001(10) 0.0183(5) Uani 1 1 d . U . . .
C44 C 0.8064(2) -0.09147(19) 0.57844(11) 0.0248(5) Uani 1 1 d . U . . .
H44A H 0.7454 -0.1328 0.5991 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.8572 -0.1312 0.5477 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.7643 -0.0266 0.5620 0.037 Uiso 1 1 calc GR . . . .
C45 C 0.9586(2) -0.16943(18) 0.64206(11) 0.0258(6) Uani 1 1 d . U . . .
H45A H 1.0099 -0.1555 0.6696 0.039 Uiso 1 1 calc GR . . . .
H45B H 1.0108 -0.2040 0.6099 0.039 Uiso 1 1 calc GR . . . .
H45C H 0.8998 -0.2145 0.6608 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.9847(2) -0.00119(19) 0.58814(11) 0.0261(6) Uani 1 1 d . U . . .
H46A H 0.9430 0.0640 0.5719 0.039 Uiso 1 1 calc GR . . . .
H46B H 1.0357 -0.0406 0.5573 0.039 Uiso 1 1 calc GR . . . .
H46C H 1.0368 0.0144 0.6149 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.7155(2) -0.04575(18) 0.83153(10) 0.0214(5) Uani 1 1 d . U . . .
C48 C 0.8434(2) -0.0652(2) 0.84968(12) 0.0404(7) Uani 1 1 d . U . . .
H48A H 0.8385 -0.0985 0.8885 0.061 Uiso 1 1 calc GR . . . .
H48B H 0.8741 0.0012 0.8490 0.061 Uiso 1 1 calc GR . . . .
H48C H 0.8995 -0.1108 0.8232 0.061 Uiso 1 1 calc GR . . . .
C49 C 0.6697(3) -0.1499(2) 0.83073(12) 0.0420(8) Uani 1 1 d . U . . .
H49A H 0.6686 -0.1864 0.8687 0.063 Uiso 1 1 calc GR . . . .
H49B H 0.7248 -0.1925 0.8024 0.063 Uiso 1 1 calc GR . . . .
H49C H 0.5865 -0.1375 0.8206 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.6277(3) 0.0195(2) 0.87556(11) 0.0341(7) Uani 1 1 d . U . . .
H50A H 0.5450 0.0314 0.8648 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.6560 0.0864 0.8768 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.6257 -0.0176 0.9133 0.051 Uiso 1 1 calc GR . . . .
C51 C 0.3595(2) 0.30069(18) 0.63181(10) 0.0222(5) Uani 1 1 d . U . . .
C52 C 0.2352(2) 0.29243(19) 0.61358(11) 0.0272(6) Uani 1 1 d . U . . .
C53 C 0.2476(3) 0.2116(2) 0.56911(13) 0.0392(7) Uani 1 1 d . U . . .
H53A H 0.3031 0.2312 0.5350 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.1667 0.2087 0.5587 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.2811 0.1432 0.5852 0.059 Uiso 1 1 calc GR . . . .
C54 C 0.1912(3) 0.4004(2) 0.58548(12) 0.0380(7) Uani 1 1 d . U . . .
H54A H 0.1822 0.4534 0.6133 0.057 Uiso 1 1 calc GR . . . .
H54B H 0.1118 0.4000 0.5728 0.057 Uiso 1 1 calc GR . . . .
H54C H 0.2517 0.4164 0.5525 0.057 Uiso 1 1 calc GR . . . .
C55 C 0.1419(2) 0.2677(2) 0.66540(12) 0.0350(7) Uani 1 1 d . U . . .
H55A H 0.1718 0.2006 0.6842 0.053 Uiso 1 1 calc GR . . . .
H55B H 0.0631 0.2641 0.6529 0.053 Uiso 1 1 calc GR . . . .
H55C H 0.1308 0.3224 0.6924 0.053 Uiso 1 1 calc GR . . . .
C56 C 0.6612(2) 0.46606(18) 0.64495(10) 0.0210(5) Uani 1 1 d . U . . .
C57 C 0.7449(2) 0.54815(19) 0.64424(11) 0.0263(6) Uani 1 1 d . U . . .
C58A C 0.7248(12) 0.6255(7) 0.5938(4) 0.056(3) Uani 0.488(11) 1 d . U P C 2
H58A H 0.7341 0.5880 0.5589 0.084 Uiso 0.488(11) 1 calc GR . P C 2
H58B H 0.7854 0.6733 0.5893 0.084 Uiso 0.488(11) 1 calc GR . P C 2
H58C H 0.6418 0.6651 0.6006 0.084 Uiso 0.488(11) 1 calc GR . P C 2
C58B C 0.7945(9) 0.5834(7) 0.5815(3) 0.046(2) Uani 0.512(11) 1 d . U P C 1
H58D H 0.8356 0.5224 0.5609 0.069 Uiso 0.512(11) 1 calc GR . P C 1
H58E H 0.8533 0.6316 0.5818 0.069 Uiso 0.512(11) 1 calc GR . P C 1
H58F H 0.7259 0.6182 0.5623 0.069 Uiso 0.512(11) 1 calc GR . P C 1
C59A C 0.8770(7) 0.4963(7) 0.6391(6) 0.057(3) Uani 0.488(11) 1 d . U P C 2
H59A H 0.8860 0.4417 0.6698 0.085 Uiso 0.488(11) 1 calc GR . P C 2
H59B H 0.9299 0.5482 0.6420 0.085 Uiso 0.488(11) 1 calc GR . P C 2
H59C H 0.9009 0.4655 0.6020 0.085 Uiso 0.488(11) 1 calc GR . P C 2
C59B C 0.8546(8) 0.4939(7) 0.6724(4) 0.048(2) Uani 0.512(11) 1 d . U P C 1
H59D H 0.8267 0.4745 0.7126 0.072 Uiso 0.512(11) 1 calc GR . P C 1
H59E H 0.9153 0.5413 0.6701 0.072 Uiso 0.512(11) 1 calc GR . P C 1
H59F H 0.8922 0.4313 0.6525 0.072 Uiso 0.512(11) 1 calc GR . P C 1
C60A C 0.7114(6) 0.6056(6) 0.7003(3) 0.0298(17) Uani 0.488(11) 1 d . U P C 2
H60A H 0.6232 0.6321 0.7062 0.045 Uiso 0.488(11) 1 calc GR . P C 2
H60B H 0.7580 0.6638 0.6976 0.045 Uiso 0.488(11) 1 calc GR . P C 2
H60C H 0.7317 0.5572 0.7326 0.045 Uiso 0.488(11) 1 calc GR . P C 2
C60B C 0.6772(8) 0.6417(6) 0.6749(4) 0.049(2) Uani 0.512(11) 1 d . U P C 1
H60D H 0.6112 0.6762 0.6540 0.073 Uiso 0.512(11) 1 calc GR . P C 1
H60E H 0.7345 0.6903 0.6770 0.073 Uiso 0.512(11) 1 calc GR . P C 1
H60F H 0.6419 0.6194 0.7137 0.073 Uiso 0.512(11) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9811(15) . ?
Co1 O2 2.1512(16) . ?
Co1 O3 1.9644(15) . ?
Co1 O5 1.9696(15) . ?
Co1 N1 2.2024(19) . ?
Co2 O2 2.1008(15) . ?
Co2 O4 2.0731(15) . ?
Co2 O6 2.0732(16) . ?
Co2 O7 2.1125(15) . ?
Co2 O9 2.0788(17) . ?
Co2 O11 2.0495(16) . ?
Co3A O7 2.155(3) . ?
Co3A O8 1.957(2) . ?
Co3A O10 2.035(2) . ?
Co3A O12 1.920(3) . ?
Co3A N2A 2.189(4) . ?
Co3B O7 2.215(9) . ?
Co3B O8 2.118(8) . ?
Co3B O10 1.660(6) . ?
Co3B O12 2.162(8) . ?
Co3B N2B 2.235(15) . ?
O1 C13 1.294(3) . ?
O2 C14 1.291(3) . ?
O3 C27 1.278(3) . ?
O4 C27 1.240(3) . ?
O5 C32 1.278(3) . ?
O6 C32 1.243(3) . ?
O7 C37 1.288(3) . ?
O8 C38 1.287(3) . ?
O9 C51 1.249(3) . ?
O10 C51 1.267(3) . ?
O11 C56 1.250(3) . ?
O12 C56 1.274(3) . ?
N1 C1 1.493(3) . ?
N1 C3 1.495(3) . ?
N1 C5 1.489(3) . ?
N2A C7A 1.510(5) . ?
N2A C9A 1.489(6) . ?
N2A C11A 1.476(5) . ?
N2B C7B 1.496(17) . ?
N2B C9B 1.51(2) . ?
N2B C11B 1.502(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.492(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.517(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.512(18) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.532(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.55(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.529(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.535(18) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.456(3) . ?
C13 C18 1.435(3) . ?
C14 C15 1.408(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(3) . ?
C16 C17 1.437(3) . ?
C16 C19 1.524(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(3) . ?
C18 C23 1.531(3) . ?
C19 C20 1.530(4) . ?
C19 C21 1.536(3) . ?
C19 C22 1.537(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(3) . ?
C23 C25 1.541(3) . ?
C23 C26 1.534(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(3) . ?
C28 C29A 1.49(2) . ?
C28 C29B 1.511(4) . ?
C28 C30A 1.45(2) . ?
C28 C30B 1.539(4) . ?
C28 C31A 1.798(19) . ?
C28 C31B 1.517(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.535(3) . ?
C33 C34 1.532(4) . ?
C33 C35 1.533(3) . ?
C33 C36 1.527(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.459(3) . ?
C37 C42 1.414(3) . ?
C38 C39 1.434(3) . ?
C39 C40 1.368(3) . ?
C39 C43 1.529(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.430(3) . ?
C41 C42 1.370(3) . ?
C41 C47 1.531(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.536(3) . ?
C43 C45 1.540(3) . ?
C43 C46 1.539(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(3) . ?
C47 C49 1.530(4) . ?
C47 C50 1.528(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(4) . ?
C52 C53 1.532(4) . ?
C52 C54 1.545(3) . ?
C52 C55 1.527(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.527(4) . ?
C57 C58A 1.518(7) . ?
C57 C58B 1.561(7) . ?
C57 C59A 1.509(8) . ?
C57 C59B 1.530(8) . ?
C57 C60A 1.548(6) . ?
C57 C60B 1.507(7) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.98(6) . . ?
O1 Co1 N1 94.45(7) . . ?
O2 Co1 N1 172.42(7) . . ?
O3 Co1 O1 115.66(6) . . ?
O3 Co1 O2 91.54(6) . . ?
O3 Co1 O5 124.18(7) . . ?
O3 Co1 N1 91.87(7) . . ?
O5 Co1 O1 119.38(6) . . ?
O5 Co1 O2 91.09(6) . . ?
O5 Co1 N1 92.58(7) . . ?
O2 Co2 O7 97.38(6) . . ?
O4 Co2 O2 88.23(6) . . ?
O4 Co2 O6 97.29(7) . . ?
O4 Co2 O7 172.83(6) . . ?
O4 Co2 O9 87.06(7) . . ?
O6 Co2 O2 87.04(6) . . ?
O6 Co2 O7 87.51(6) . . ?
O6 Co2 O9 173.62(6) . . ?
O9 Co2 O2 88.43(6) . . ?
O9 Co2 O7 88.61(6) . . ?
O11 Co2 O2 170.68(7) . . ?
O11 Co2 O4 86.47(6) . . ?
O11 Co2 O6 86.04(7) . . ?
O11 Co2 O7 88.55(6) . . ?
O11 Co2 O9 98.93(7) . . ?
O7 Co3A N2A 171.71(13) . . ?
O8 Co3A O7 78.23(9) . . ?
O8 Co3A O10 115.86(12) . . ?
O8 Co3A N2A 93.58(12) . . ?
O10 Co3A O7 89.29(10) . . ?
O10 Co3A N2A 95.49(11) . . ?
O12 Co3A O7 93.00(10) . . ?
O12 Co3A O8 124.51(10) . . ?
O12 Co3A O10 118.71(12) . . ?
O12 Co3A N2A 90.63(13) . . ?
O7 Co3B N2B 167.2(5) . . ?
O8 Co3B O7 73.7(3) . . ?
O8 Co3B O12 106.6(3) . . ?
O8 Co3B N2B 93.8(4) . . ?
O10 Co3B O7 97.9(4) . . ?
O10 Co3B O8 126.7(5) . . ?
O10 Co3B O12 125.4(4) . . ?
O10 Co3B N2B 91.7(4) . . ?
O12 Co3B O7 85.1(3) . . ?
O12 Co3B N2B 96.2(4) . . ?
C13 O1 Co1 117.20(14) . . ?
Co2 O2 Co1 111.34(7) . . ?
C14 O2 Co1 112.12(14) . . ?
C14 O2 Co2 136.54(15) . . ?
C27 O3 Co1 124.92(14) . . ?
C27 O4 Co2 137.08(15) . . ?
C32 O5 Co1 132.76(15) . . ?
C32 O6 Co2 137.99(15) . . ?
Co2 O7 Co3A 112.30(8) . . ?
Co2 O7 Co3B 108.3(2) . . ?
C37 O7 Co2 136.15(14) . . ?
C37 O7 Co3A 111.48(15) . . ?
C37 O7 Co3B 114.5(3) . . ?
C38 O8 Co3A 117.71(15) . . ?
C38 O8 Co3B 117.3(3) . . ?
C51 O9 Co2 137.63(16) . . ?
C51 O10 Co3A 132.24(18) . . ?
C51 O10 Co3B 134.1(3) . . ?
C56 O11 Co2 137.19(15) . . ?
C56 O12 Co3A 130.26(17) . . ?
C56 O12 Co3B 126.8(3) . . ?
C1 N1 Co1 111.30(15) . . ?
C1 N1 C3 107.68(19) . . ?
C3 N1 Co1 110.66(14) . . ?
C5 N1 Co1 110.60(14) . . ?
C5 N1 C1 107.88(18) . . ?
C5 N1 C3 108.61(19) . . ?
C7A N2A Co3A 110.4(2) . . ?
C9A N2A Co3A 105.2(3) . . ?
C9A N2A C7A 107.2(3) . . ?
C11A N2A Co3A 111.9(2) . . ?
C11A N2A C7A 108.3(3) . . ?
C11A N2A C9A 113.8(4) . . ?
C7B N2B Co3B 110.3(8) . . ?
C7B N2B C9B 110.1(13) . . ?
C7B N2B C11B 110.9(10) . . ?
C9B N2B Co3B 107.4(12) . . ?
C11B N2B Co3B 110.3(8) . . ?
C11B N2B C9B 107.7(13) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
N1 C3 C4 115.4(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
N1 C5 C6 115.1(2) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.7(3) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 108.4 . . ?
N2B C7B H7BB 108.4 . . ?
N2B C7B C8B 115.3(11) . . ?
H7BA C7B H7BB 107.5 . . ?
C8B C7B H7BA 108.4 . . ?
C8B C7B H7BB 108.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.1 . . ?
N2A C9A H9AB 108.1 . . ?
N2A C9A C10A 116.8(4) . . ?
H9AA C9A H9AB 107.3 . . ?
C10A C9A H9AA 108.1 . . ?
C10A C9A H9AB 108.1 . . ?
N2B C9B H9BA 108.3 . . ?
N2B C9B H9BB 108.3 . . ?
N2B C9B C10B 115.8(19) . . ?
H9BA C9B H9BB 107.4 . . ?
C10B C9B H9BA 108.3 . . ?
C10B C9B H9BB 108.3 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.9 . . ?
N2A C11A H11B 108.9 . . ?
N2A C11A C12A 113.5(3) . . ?
H11A C11A H11B 107.7 . . ?
C12A C11A H11A 108.9 . . ?
C12A C11A H11B 108.9 . . ?
N2B C11B H11C 108.9 . . ?
N2B C11B H11D 108.9 . . ?
N2B C11B C12B 113.4(11) . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.9(2) . . ?
O1 C13 C18 123.2(2) . . ?
C18 C13 C14 119.9(2) . . ?
O2 C14 C13 115.8(2) . . ?
O2 C14 C15 124.2(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 118.5(2) . . ?
C15 C16 C19 122.8(2) . . ?
C17 C16 C19 118.6(2) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 C16 124.7(2) . . ?
C18 C17 H17 117.7 . . ?
C13 C18 C23 120.1(2) . . ?
C17 C18 C13 116.6(2) . . ?
C17 C18 C23 123.3(2) . . ?
C16 C19 C20 111.8(2) . . ?
C16 C19 C21 108.6(2) . . ?
C16 C19 C22 110.4(2) . . ?
C20 C19 C21 109.3(2) . . ?
C20 C19 C22 107.3(2) . . ?
C21 C19 C22 109.4(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 107.95(19) . . ?
C18 C23 C26 110.3(2) . . ?
C24 C23 C18 111.7(2) . . ?
C24 C23 C25 108.7(2) . . ?
C24 C23 C26 107.8(2) . . ?
C26 C23 C25 110.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 115.84(19) . . ?
O4 C27 O3 125.0(2) . . ?
O4 C27 C28 119.1(2) . . ?
C27 C28 C30B 109.0(2) . . ?
C27 C28 C31A 108.7(6) . . ?
C29A C28 C27 114.7(9) . . ?
C29A C28 C31A 100.7(12) . . ?
C29B C28 C27 109.4(2) . . ?
C29B C28 C30B 110.1(3) . . ?
C29B C28 C31B 111.3(3) . . ?
C30A C28 C27 113.4(9) . . ?
C30A C28 C29A 116.3(13) . . ?
C30A C28 C31A 100.8(11) . . ?
C31B C28 C27 107.5(2) . . ?
C31B C28 C30B 109.5(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.3(2) . . ?
O6 C32 O5 125.6(2) . . ?
O6 C32 C33 118.0(2) . . ?
C34 C33 C32 105.73(19) . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 C32 110.0(2) . . ?
C36 C33 C32 112.1(2) . . ?
C36 C33 C34 109.3(2) . . ?
C36 C33 C35 109.7(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.75(19) . . ?
O7 C37 C42 124.1(2) . . ?
C42 C37 C38 120.12(19) . . ?
O8 C38 C37 116.83(18) . . ?
O8 C38 C39 123.7(2) . . ?
C39 C38 C37 119.4(2) . . ?
C38 C39 C43 119.57(19) . . ?
C40 C39 C38 116.7(2) . . ?
C40 C39 C43 123.73(19) . . ?
C39 C40 H40 117.6 . . ?
C39 C40 C41 124.9(2) . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C47 118.86(19) . . ?
C42 C41 C40 118.8(2) . . ?
C42 C41 C47 122.4(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 110.04(18) . . ?
C39 C43 C45 111.47(19) . . ?
C39 C43 C46 110.15(19) . . ?
C44 C43 C45 107.87(19) . . ?
C44 C43 C46 110.0(2) . . ?
C46 C43 C45 107.22(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.1(2) . . ?
C48 C47 C49 109.3(2) . . ?
C49 C47 C41 109.3(2) . . ?
C50 C47 C41 112.04(19) . . ?
C50 C47 C48 108.6(2) . . ?
C50 C47 C49 108.4(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 126.1(2) . . ?
O9 C51 C52 117.1(2) . . ?
O10 C51 C52 116.8(2) . . ?
C51 C52 C54 105.7(2) . . ?
C53 C52 C51 112.1(2) . . ?
C53 C52 C54 108.1(2) . . ?
C55 C52 C51 110.9(2) . . ?
C55 C52 C53 110.3(2) . . ?
C55 C52 C54 109.6(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 125.2(2) . . ?
O11 C56 C57 118.5(2) . . ?
O12 C56 C57 116.3(2) . . ?
C56 C57 C58B 110.5(3) . . ?
C56 C57 C59B 105.8(4) . . ?
C56 C57 C60A 109.8(3) . . ?
C58A C57 C56 108.0(4) . . ?
C58A C57 C60A 109.3(4) . . ?
C59A C57 C56 109.6(4) . . ?
C59A C57 C58A 110.9(5) . . ?
C59A C57 C60A 109.2(5) . . ?
C59B C57 C58B 107.7(4) . . ?
C60B C57 C56 110.9(3) . . ?
C60B C57 C58B 109.2(4) . . ?
C60B C57 C59B 112.6(5) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_90k
_database_code_depnum_ccdc_archive 'CCDC 1481087'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O12 C60 H106 N2'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1631(3)
_cell_length_b                   13.0585(3)
_cell_length_c                   23.7733(5)
_cell_angle_alpha                84.9778(18)
_cell_angle_beta                 80.6354(18)
_cell_angle_gamma                80.772(2)
_cell_volume                     3368.36(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30098
_cell_measurement_temperature    89.9(2)
_cell_measurement_theta_max      32.6050
_cell_measurement_theta_min      2.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.828
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0375283000
_diffrn_orient_matrix_UB_12      -0.0275223000
_diffrn_orient_matrix_UB_13      -0.0126382000
_diffrn_orient_matrix_UB_21      -0.0455236000
_diffrn_orient_matrix_UB_22      0.0446747000
_diffrn_orient_matrix_UB_23      0.0002967000
_diffrn_orient_matrix_UB_31      0.0275688000
_diffrn_orient_matrix_UB_32      0.0169412000
_diffrn_orient_matrix_UB_33      -0.0275362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18392
_reflns_number_total             23219
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23219
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.035
_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)+(0.0330P)²+1.7915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0973
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58a)=Sof(H58b)=Sof(H58c)=Sof(C59A)=Sof(H59a)=Sof(H59b)=
 Sof(H59c)=Sof(C60A)=Sof(H60a)=Sof(H60b)=Sof(H60c)=1-FVAR(1)
 Sof(C58B)=Sof(H58d)=Sof(H58e)=Sof(H58f)=Sof(C59B)=Sof(H59d)=Sof(H59e)=
 Sof(H59f)=Sof(C60B)=Sof(H60d)=Sof(H60e)=Sof(H60f)=FVAR(1)
 Sof(C29A)=Sof(H29a)=Sof(H29b)=Sof(H29c)=Sof(C30A)=Sof(H30a)=Sof(H30b)=
 Sof(H30c)=Sof(C31A)=Sof(H31a)=Sof(H31b)=Sof(H31c)=1-FVAR(2)
 Sof(C29B)=Sof(H29d)=Sof(H29e)=Sof(H29f)=Sof(C30B)=Sof(H30d)=Sof(H30e)=
 Sof(H30f)=Sof(C31B)=Sof(H31d)=Sof(H31e)=Sof(H31f)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7Ba)=Sof(H7Bb)=Sof(C8B)=Sof(H8Ba)=Sof(H8Bb)=
 Sof(H8Bc)=Sof(C9B)=Sof(H9Ba)=Sof(H9Bb)=Sof(C10B)=Sof(H10d)=Sof(H10e)=Sof(H10f)=
 Sof(C11B)=Sof(H11c)=Sof(H11d)=Sof(C12B)=Sof(H12d)=Sof(H12e)=Sof(H12f)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=Sof(H8Ab)=
 Sof(H8Ac)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=Sof(C10A)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 Sof(C11A)=Sof(H11a)=Sof(H11b)=Sof(C12A)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C5(H5a,H5b), C7A(H7Aa,H7Ab), C7B(H7Ba,H7Bb),
 C9A(H9Aa,H9Ab), C9B(H9Ba,H9Bb), C11A(H11a,H11b), C11B(H11c,H11d)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C8A(H8Aa,H8Ab,H8Ac),
 C8B(H8Ba,H8Bb,H8Bc), C10A(H10a,H10b,H10c), C10B(H10d,H10e,H10f), C12A(H12a,
 H12b,H12c), C12B(H12d,H12e,H12f), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,
 H26c), C29A(H29a,H29b,H29c), C29B(H29d,H29e,H29f), C30A(H30a,H30b,H30c),
 C30B(H30d,H30e,H30f), C31A(H31a,H31b,H31c), C31B(H31d,H31e,H31f), C34(H34a,
 H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C44(H44a,H44b,H44c),
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C48(H48a,H48b,H48c), C49(H49a,H49b,
 H49c), C50(H50a,H50b,H50c), C53(H53a,H53b,H53c), C54(H54a,H54b,H54c), C55(H55a,
 H55b,H55c), C58A(H58a,H58b,H58c), C58B(H58d,H58e,H58f), C59A(H59a,H59b,H59c),
 C59B(H59d,H59e,H59f), C60A(H60a,H60b,H60c), C60B(H60d,H60e,H60f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34314(2) 0.32516(2) 0.87544(2) 0.01490(4) Uani 1 1 d . U . . .
Co2 Co 0.48284(2) 0.35616(2) 0.73271(2) 0.01604(4) Uani 1 1 d . U . . .
Co3A Co 0.63647(7) 0.27335(7) 0.59864(4) 0.01433(10) Uani 0.867(3) 1 d . U P A
1
Co3B Co 0.6063(5) 0.2666(4) 0.5958(3) 0.0172(7) Uani 0.133(3) 1 d . U P A 2
O1 O 0.28097(9) 0.19007(8) 0.89185(4) 0.0188(2) Uani 1 1 d . U . . .
O2 O 0.39222(9) 0.25706(7) 0.79397(4) 0.01742(19) Uani 1 1 d . U . . .
O3 O 0.23087(9) 0.43914(8) 0.84369(4) 0.0202(2) Uani 1 1 d . U . . .
O4 O 0.35712(10) 0.47995(8) 0.76468(5) 0.0231(2) Uani 1 1 d . U . . .
O5 O 0.51697(9) 0.33151(8) 0.87952(4) 0.0205(2) Uani 1 1 d . U . . .
O6 O 0.60753(10) 0.35495(8) 0.78885(4) 0.0219(2) Uani 1 1 d . U . . .
O7 O 0.60937(10) 0.23942(8) 0.68999(4) 0.0201(2) Uani 1 1 d . U . . .
O8 O 0.74058(10) 0.13713(8) 0.60640(4) 0.0194(2) Uani 1 1 d . U . . .
O9 O 0.35944(10) 0.33919(8) 0.67854(5) 0.0231(2) Uani 1 1 d . U . . .
O10 O 0.45763(11) 0.26937(9) 0.59763(5) 0.0257(2) Uani 1 1 d . U . . .
O11 O 0.57379(10) 0.46547(8) 0.68391(5) 0.0229(2) Uani 1 1 d . U . . .
O12 O 0.69141(10) 0.40444(8) 0.60509(5) 0.0240(2) Uani 1 1 d . U . . .
N1 N 0.28336(11) 0.37582(10) 0.96292(5) 0.0205(2) Uani 1 1 d . U . . .
N2A N 0.68760(18) 0.28748(14) 0.50542(7) 0.0202(3) Uani 0.867(3) 1 d . U P A 1
N2B N 0.6413(11) 0.2757(9) 0.5013(4) 0.0156(19) Uani 0.133(3) 1 d . U P A 2
C1 C 0.16928(15) 0.33307(14) 0.98977(7) 0.0289(3) Uani 1 1 d . U . . .
H1A H 0.1465 0.3563 1.0282 0.035 Uiso 1 1 calc R . . . .
H1B H 0.1884 0.2579 0.9930 0.035 Uiso 1 1 calc R . . . .
C2 C 0.06010(16) 0.36186(16) 0.95924(8) 0.0353(4) Uani 1 1 d . U . . .
H2A H 0.0817 0.3417 0.9206 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.0344 0.4356 0.9592 0.053 Uiso 1 1 calc GR . . . .
H2C H -0.0058 0.3267 0.9784 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.38031(15) 0.33888(13) 0.99948(7) 0.0263(3) Uani 1 1 d . U . . .
H3A H 0.3491 0.3593 1.0380 0.032 Uiso 1 1 calc R . . . .
H3B H 0.4506 0.3740 0.9855 0.032 Uiso 1 1 calc R . . . .
C4 C 0.42350(16) 0.22272(14) 1.00195(7) 0.0296(3) Uani 1 1 d . U . . .
H4A H 0.4521 0.2009 0.9640 0.044 Uiso 1 1 calc GR . . . .
H4B H 0.3566 0.1870 1.0192 0.044 Uiso 1 1 calc GR . . . .
H4C H 0.4892 0.2067 1.0243 0.044 Uiso 1 1 calc GR . . . .
C5 C 0.25638(16) 0.49155(13) 0.96245(7) 0.0277(3) Uani 1 1 d . U . . .
H5A H 0.2336 0.5113 1.0016 0.033 Uiso 1 1 calc R . . . .
H5B H 0.1861 0.5149 0.9429 0.033 Uiso 1 1 calc R . . . .
C6 C 0.36208(17) 0.54804(13) 0.93392(8) 0.0311(4) Uani 1 1 d . U . . .
H6A H 0.3886 0.5263 0.8958 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.4291 0.5317 0.9554 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.3350 0.6217 0.9326 0.047 Uiso 1 1 calc GR . . . .
C7A C 0.80117(18) 0.33692(15) 0.48972(8) 0.0239(4) Uani 0.867(3) 1 d . U P A 1
H7AA H 0.7823 0.4085 0.5002 0.029 Uiso 0.867(3) 1 calc R . P A 1
H7AB H 0.8245 0.3379 0.4486 0.029 Uiso 0.867(3) 1 calc R . P A 1
C7B C 0.7714(10) 0.2334(9) 0.4807(4) 0.020(2) Uani 0.133(3) 1 d . U P A 2
H7BA H 0.7835 0.2340 0.4393 0.023 Uiso 0.133(3) 1 calc R . P A 2
H7BB H 0.7877 0.1617 0.4954 0.023 Uiso 0.133(3) 1 calc R . P A 2
C8A C 0.91000(19) 0.28421(15) 0.51730(9) 0.0248(4) Uani 0.867(3) 1 d . U P A 1
H8AA H 0.9331 0.2145 0.5053 0.037 Uiso 0.867(3) 1 calc GR . P A 1
H8AB H 0.8882 0.2824 0.5581 0.037 Uiso 0.867(3) 1 calc GR . P A 1
H8AC H 0.9777 0.3223 0.5059 0.037 Uiso 0.867(3) 1 calc GR . P A 1
C8B C 0.8636(11) 0.2945(9) 0.4987(5) 0.018(2) Uani 0.133(3) 1 d . U P A 2
H8BA H 0.8659 0.3580 0.4752 0.027 Uiso 0.133(3) 1 calc GR . P A 2
H8BB H 0.9437 0.2535 0.4941 0.027 Uiso 0.133(3) 1 calc GR . P A 2
H8BC H 0.8391 0.3102 0.5380 0.027 Uiso 0.133(3) 1 calc GR . P A 2
C9A C 0.5836(3) 0.3594(2) 0.48419(11) 0.0264(5) Uani 0.867(3) 1 d . U P A 1
H9AA H 0.5758 0.4252 0.5015 0.032 Uiso 0.867(3) 1 calc R . P A 1
H9AB H 0.5085 0.3305 0.4977 0.032 Uiso 0.867(3) 1 calc R . P A 1
C9B C 0.6100(19) 0.3870(14) 0.4819(9) 0.027(3) Uani 0.133(3) 1 d . U P A 2
H9BA H 0.6585 0.4278 0.4989 0.032 Uiso 0.133(3) 1 calc R . P A 2
H9BB H 0.5243 0.4102 0.4960 0.032 Uiso 0.133(3) 1 calc R . P A 2
C10A C 0.5926(3) 0.3815(3) 0.41982(10) 0.0381(6) Uani 0.867(3) 1 d . U P A 1
H10A H 0.5907 0.3185 0.4022 0.057 Uiso 0.867(3) 1 calc GR . P A 1
H10B H 0.6681 0.4074 0.4053 0.057 Uiso 0.867(3) 1 calc GR . P A 1
H10C H 0.5247 0.4325 0.4114 0.057 Uiso 0.867(3) 1 calc GR . P A 1
C10B C 0.6331(19) 0.4093(19) 0.4141(9) 0.044(5) Uani 0.133(3) 1 d . U P A 2
H10D H 0.6009 0.3586 0.3963 0.066 Uiso 0.133(3) 1 calc GR . P A 2
H10E H 0.7196 0.4053 0.4009 0.066 Uiso 0.133(3) 1 calc GR . P A 2
H10F H 0.5925 0.4776 0.4042 0.066 Uiso 0.133(3) 1 calc GR . P A 2
C11A C 0.70857(18) 0.18447(14) 0.48027(7) 0.0247(4) Uani 0.867(3) 1 d . U P A 1
H11A H 0.7761 0.1411 0.4957 0.030 Uiso 0.867(3) 1 calc R . P A 1
H11B H 0.7330 0.1944 0.4393 0.030 Uiso 0.867(3) 1 calc R . P A 1
C11B C 0.5567(11) 0.2142(8) 0.4793(4) 0.018(2) Uani 0.133(3) 1 d . U P A 2
H11C H 0.5759 0.2152 0.4379 0.022 Uiso 0.133(3) 1 calc R . P A 2
H11D H 0.4728 0.2480 0.4888 0.022 Uiso 0.133(3) 1 calc R . P A 2
C12A C 0.5976(2) 0.1275(2) 0.49128(11) 0.0302(5) Uani 0.867(3) 1 d . U P A 1
H12A H 0.5339 0.1650 0.4716 0.045 Uiso 0.867(3) 1 calc GR . P A 1
H12B H 0.5682 0.1225 0.5315 0.045 Uiso 0.867(3) 1 calc GR . P A 1
H12C H 0.6207 0.0589 0.4777 0.045 Uiso 0.867(3) 1 calc GR . P A 1
C12B C 0.5657(18) 0.1004(12) 0.5034(7) 0.028(3) Uani 0.133(3) 1 d . U P A 2
H12D H 0.6403 0.0612 0.4856 0.041 Uiso 0.133(3) 1 calc GR . P A 2
H12E H 0.4967 0.0712 0.4958 0.041 Uiso 0.133(3) 1 calc GR . P A 2
H12F H 0.5656 0.0977 0.5439 0.041 Uiso 0.133(3) 1 calc GR . P A 2
C13 C 0.29606(13) 0.12983(11) 0.85045(6) 0.0174(2) Uani 1 1 d . U . . .
C14 C 0.35856(13) 0.16693(10) 0.79540(6) 0.0169(2) Uani 1 1 d . U . . .
C15 C 0.38193(13) 0.10347(11) 0.74835(6) 0.0193(3) Uani 1 1 d . U . . .
H15 H 0.4203 0.1277 0.7131 0.023 Uiso 1 1 calc R . . . .
C16 C 0.34803(14) 0.00630(11) 0.75470(7) 0.0212(3) Uani 1 1 d . U . . .
C17 C 0.28388(14) -0.02803(11) 0.80885(7) 0.0225(3) Uani 1 1 d . U . . .
H17 H 0.2593 -0.0933 0.8119 0.027 Uiso 1 1 calc R . . . .
C18 C 0.25663(14) 0.02918(11) 0.85614(7) 0.0208(3) Uani 1 1 d . U . . .
C19 C 0.37186(15) -0.06634(12) 0.70578(7) 0.0261(3) Uani 1 1 d . U . . .
C20 C 0.45421(18) -0.02463(15) 0.65385(8) 0.0345(4) Uani 1 1 d . U . . .
H20A H 0.4138 0.0406 0.6394 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.4701 -0.0735 0.6247 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.5304 -0.0148 0.6648 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.24824(18) -0.07819(15) 0.68859(9) 0.0372(4) Uani 1 1 d . U . . .
H21A H 0.1975 -0.1066 0.7208 0.056 Uiso 1 1 calc GR . . . .
H21B H 0.2620 -0.1240 0.6580 0.056 Uiso 1 1 calc GR . . . .
H21C H 0.2080 -0.0114 0.6763 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.43702(19) -0.17382(14) 0.72479(9) 0.0388(4) Uani 1 1 d . U . . .
H22A H 0.5173 -0.1674 0.7324 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.4445 -0.2206 0.6950 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.3900 -0.2004 0.7588 0.058 Uiso 1 1 calc GR . . . .
C23 C 0.18436(15) -0.00725(12) 0.91258(7) 0.0251(3) Uani 1 1 d . U . . .
C24 C 0.14897(18) -0.11557(13) 0.90988(8) 0.0341(4) Uani 1 1 d . U . . .
H24A H 0.1003 -0.1139 0.8800 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.1025 -0.1351 0.9457 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.2220 -0.1652 0.9022 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.06561(15) 0.07034(13) 0.92500(8) 0.0307(4) Uani 1 1 d . U . . .
H25A H 0.0858 0.1372 0.9304 0.046 Uiso 1 1 calc GR . . . .
H25B H 0.0161 0.0463 0.9590 0.046 Uiso 1 1 calc GR . . . .
H25C H 0.0208 0.0760 0.8934 0.046 Uiso 1 1 calc GR . . . .
C26 C 0.26099(17) -0.01348(14) 0.96128(8) 0.0319(4) Uani 1 1 d . U . . .
H26A H 0.3357 -0.0608 0.9525 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.2149 -0.0377 0.9962 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.2802 0.0542 0.9656 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.25663(13) 0.49158(10) 0.79666(6) 0.0175(3) Uani 1 1 d . U . . .
C28 C 0.15547(14) 0.57825(12) 0.78055(7) 0.0238(3) Uani 1 1 d . U . . .
C29A C 0.0721(15) 0.5430(13) 0.7466(9) 0.039(4) Uani 0.117(3) 1 d . U P B 2
H29A H 0.1168 0.5231 0.7102 0.059 Uiso 0.117(3) 1 calc GR . P B 2
H29B H 0.0066 0.5984 0.7409 0.059 Uiso 0.117(3) 1 calc GR . P B 2
H29C H 0.0384 0.4844 0.7666 0.059 Uiso 0.117(3) 1 calc GR . P B 2
C29B C 0.03380(19) 0.53771(19) 0.79091(12) 0.0432(6) Uani 0.883(3) 1 d . U P B
1
H29D H 0.0378 0.4812 0.7671 0.065 Uiso 0.883(3) 1 calc GR . P B 1
H29E H -0.0299 0.5925 0.7820 0.065 Uiso 0.883(3) 1 calc GR . P B 1
H29F H 0.0162 0.5137 0.8303 0.065 Uiso 0.883(3) 1 calc GR . P B 1
C30A C 0.2022(14) 0.6773(11) 0.7618(7) 0.033(3) Uani 0.117(3) 1 d . U P B 2
H30A H 0.2333 0.7017 0.7928 0.050 Uiso 0.117(3) 1 calc GR . P B 2
H30B H 0.1368 0.7280 0.7506 0.050 Uiso 0.117(3) 1 calc GR . P B 2
H30C H 0.2670 0.6665 0.7300 0.050 Uiso 0.117(3) 1 calc GR . P B 2
C30B C 0.1863(2) 0.61491(16) 0.71719(8) 0.0340(5) Uani 0.883(3) 1 d . U P B 1
H30D H 0.2635 0.6408 0.7110 0.051 Uiso 0.883(3) 1 calc GR . P B 1
H30E H 0.1230 0.6692 0.7073 0.051 Uiso 0.883(3) 1 calc GR . P B 1
H30F H 0.1916 0.5576 0.6938 0.051 Uiso 0.883(3) 1 calc GR . P B 1
C31A C 0.0560(15) 0.6103(12) 0.8437(7) 0.037(3) Uani 0.117(3) 1 d . U P B 2
H31A H 0.0212 0.5501 0.8606 0.056 Uiso 0.117(3) 1 calc GR . P B 2
H31B H -0.0085 0.6646 0.8352 0.056 Uiso 0.117(3) 1 calc GR . P B 2
H31C H 0.1011 0.6337 0.8700 0.056 Uiso 0.117(3) 1 calc GR . P B 2
C31B C 0.1524(2) 0.66767(15) 0.81797(10) 0.0388(5) Uani 0.883(3) 1 d . U P B 1
H31D H 0.1276 0.6460 0.8572 0.058 Uiso 0.883(3) 1 calc GR . P B 1
H31E H 0.0949 0.7257 0.8068 0.058 Uiso 0.883(3) 1 calc GR . P B 1
H31F H 0.2326 0.6877 0.8135 0.058 Uiso 0.883(3) 1 calc GR . P B 1
C32 C 0.60907(13) 0.34236(11) 0.84116(6) 0.0179(3) Uani 1 1 d . U . . .
C33 C 0.73163(14) 0.34524(13) 0.86256(7) 0.0242(3) Uani 1 1 d . U . . .
C34 C 0.73928(17) 0.46062(15) 0.86611(9) 0.0360(4) Uani 1 1 d . U . . .
H34A H 0.7388 0.4955 0.8289 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.8138 0.4672 0.8798 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.6701 0.4913 0.8918 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.83945(15) 0.29638(16) 0.82034(9) 0.0363(4) Uani 1 1 d . U . . .
H35A H 0.8345 0.2241 0.8185 0.054 Uiso 1 1 calc GR . . . .
H35B H 0.9152 0.3033 0.8328 0.054 Uiso 1 1 calc GR . . . .
H35C H 0.8364 0.3311 0.7832 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.73522(17) 0.28986(18) 0.92179(8) 0.0399(5) Uani 1 1 d . U . . .
H36A H 0.6698 0.3231 0.9485 0.060 Uiso 1 1 calc GR . . . .
H36B H 0.8125 0.2932 0.9337 0.060 Uiso 1 1 calc GR . . . .
H36C H 0.7256 0.2185 0.9203 0.060 Uiso 1 1 calc GR . . . .
C37 C 0.66972(13) 0.15110(10) 0.70413(6) 0.0170(2) Uani 1 1 d . U . . .
C38 C 0.74311(13) 0.09394(10) 0.65708(6) 0.0170(2) Uani 1 1 d . U . . .
C39 C 0.81147(13) -0.00657(10) 0.66891(6) 0.0175(3) Uani 1 1 d . U . . .
C40 C 0.79943(13) -0.04490(11) 0.72479(6) 0.0199(3) Uani 1 1 d . U . . .
H40 H 0.8427 -0.1100 0.7330 0.024 Uiso 1 1 calc R . . . .
C41 C 0.72471(13) 0.00848(11) 0.77147(6) 0.0185(3) Uani 1 1 d . U . . .
C42 C 0.66372(13) 0.10614(11) 0.76084(6) 0.0187(3) Uani 1 1 d . U . . .
H42 H 0.6182 0.1431 0.7909 0.022 Uiso 1 1 calc R . . . .
C43 C 0.89053(13) -0.06611(11) 0.61980(6) 0.0203(3) Uani 1 1 d . U . . .
C44 C 0.80795(15) -0.09085(13) 0.57847(7) 0.0264(3) Uani 1 1 d . U . . .
H44A H 0.7490 -0.1324 0.5986 0.040 Uiso 1 1 calc GR . . . .
H44B H 0.8575 -0.1284 0.5478 0.040 Uiso 1 1 calc GR . . . .
H44C H 0.7658 -0.0272 0.5632 0.040 Uiso 1 1 calc GR . . . .
C45 C 0.96025(15) -0.16896(12) 0.64194(7) 0.0267(3) Uani 1 1 d . U . . .
H45A H 1.0120 -0.1549 0.6680 0.040 Uiso 1 1 calc GR . . . .
H45B H 1.0097 -0.2039 0.6104 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.9025 -0.2123 0.6613 0.040 Uiso 1 1 calc GR . . . .
C46 C 0.98647(14) -0.00054(13) 0.58814(7) 0.0262(3) Uani 1 1 d . U . . .
H46A H 0.9455 0.0633 0.5725 0.039 Uiso 1 1 calc GR . . . .
H46B H 1.0365 -0.0385 0.5578 0.039 Uiso 1 1 calc GR . . . .
H46C H 1.0373 0.0145 0.6144 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.71657(15) -0.04604(12) 0.83137(6) 0.0224(3) Uani 1 1 d . U . . .
C48 C 0.84389(18) -0.06581(17) 0.84944(8) 0.0404(4) Uani 1 1 d . U . . .
H48A H 0.8390 -0.0995 0.8871 0.061 Uiso 1 1 calc GR . . . .
H48B H 0.8737 -0.0008 0.8495 0.061 Uiso 1 1 calc GR . . . .
H48C H 0.8990 -0.1095 0.8231 0.061 Uiso 1 1 calc GR . . . .
C49 C 0.6693(2) -0.14992(15) 0.83078(8) 0.0415(5) Uani 1 1 d . U . . .
H49A H 0.6665 -0.1850 0.8681 0.062 Uiso 1 1 calc GR . . . .
H49B H 0.7235 -0.1925 0.8035 0.062 Uiso 1 1 calc GR . . . .
H49C H 0.5884 -0.1373 0.8204 0.062 Uiso 1 1 calc GR . . . .
C50 C 0.62838(19) 0.01884(15) 0.87561(7) 0.0351(4) Uani 1 1 d . U . . .
H50A H 0.5473 0.0296 0.8655 0.053 Uiso 1 1 calc GR . . . .
H50B H 0.6553 0.0848 0.8765 0.053 Uiso 1 1 calc GR . . . .
H50C H 0.6272 -0.0172 0.9126 0.053 Uiso 1 1 calc GR . . . .
C51 C 0.36159(14) 0.30009(11) 0.63229(6) 0.0211(3) Uani 1 1 d . U . . .
C52 C 0.23788(15) 0.29244(12) 0.61364(7) 0.0253(3) Uani 1 1 d . U . . .
C53 C 0.24991(19) 0.21122(15) 0.56945(9) 0.0381(4) Uani 1 1 d . U . . .
H53A H 0.3062 0.2289 0.5364 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.1710 0.2099 0.5586 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.2800 0.1440 0.5857 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.19502(19) 0.40009(14) 0.58566(8) 0.0362(4) Uani 1 1 d . U . . .
H54A H 0.1848 0.4517 0.6131 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.1182 0.3995 0.5726 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.2553 0.4162 0.5538 0.054 Uiso 1 1 calc GR . . . .
C55 C 0.14416(16) 0.26741(15) 0.66555(8) 0.0340(4) Uani 1 1 d . U . . .
H55A H 0.1729 0.2014 0.6836 0.051 Uiso 1 1 calc GR . . . .
H55B H 0.0669 0.2646 0.6534 0.051 Uiso 1 1 calc GR . . . .
H55C H 0.1339 0.3205 0.6922 0.051 Uiso 1 1 calc GR . . . .
C56 C 0.66339(13) 0.46684(11) 0.64525(6) 0.0196(3) Uani 1 1 d . U . . .
C57 C 0.74794(15) 0.54869(12) 0.64449(7) 0.0250(3) Uani 1 1 d . U . . .
C58A C 0.7282(8) 0.6260(5) 0.5936(2) 0.0570(19) Uani 0.504(8) 1 d . U P C 2
H58A H 0.7438 0.5895 0.5592 0.085 Uiso 0.504(8) 1 calc GR . P C 2
H58B H 0.7833 0.6762 0.5908 0.085 Uiso 0.504(8) 1 calc GR . P C 2
H58C H 0.6450 0.6608 0.5988 0.085 Uiso 0.504(8) 1 calc GR . P C 2
C58B C 0.7972(6) 0.5847(5) 0.5824(2) 0.0445(13) Uani 0.496(8) 1 d . U P C 1
H58D H 0.8447 0.5265 0.5631 0.067 Uiso 0.496(8) 1 calc GR . P C 1
H58E H 0.8480 0.6373 0.5830 0.067 Uiso 0.496(8) 1 calc GR . P C 1
H58F H 0.7295 0.6126 0.5627 0.067 Uiso 0.496(8) 1 calc GR . P C 1
C59A C 0.8787(5) 0.4956(5) 0.6400(4) 0.0588(19) Uani 0.504(8) 1 d . U P C 2
H59A H 0.8854 0.4412 0.6697 0.088 Uiso 0.504(8) 1 calc GR . P C 2
H59B H 0.9312 0.5452 0.6438 0.088 Uiso 0.504(8) 1 calc GR . P C 2
H59C H 0.9031 0.4663 0.6035 0.088 Uiso 0.504(8) 1 calc GR . P C 2
C59B C 0.8566(5) 0.4948(5) 0.6727(3) 0.0476(14) Uani 0.496(8) 1 d . U P C 1
H59D H 0.8286 0.4758 0.7120 0.071 Uiso 0.496(8) 1 calc GR . P C 1
H59E H 0.9160 0.5412 0.6706 0.071 Uiso 0.496(8) 1 calc GR . P C 1
H59F H 0.8936 0.4335 0.6533 0.071 Uiso 0.496(8) 1 calc GR . P C 1
C60A C 0.7139(5) 0.6068(4) 0.7000(2) 0.0337(10) Uani 0.504(8) 1 d . U P C 2
H60A H 0.6294 0.6384 0.7037 0.051 Uiso 0.504(8) 1 calc GR . P C 2
H60B H 0.7652 0.6595 0.6987 0.051 Uiso 0.504(8) 1 calc GR . P C 2
H60C H 0.7257 0.5585 0.7321 0.051 Uiso 0.504(8) 1 calc GR . P C 2
C60B C 0.6810(5) 0.6412(4) 0.6756(3) 0.0484(17) Uani 0.496(8) 1 d . U P C 1
H60D H 0.6136 0.6732 0.6566 0.073 Uiso 0.496(8) 1 calc GR . P C 1
H60E H 0.7361 0.6904 0.6760 0.073 Uiso 0.496(8) 1 calc GR . P C 1
H60F H 0.6503 0.6192 0.7142 0.073 Uiso 0.496(8) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9824(10) . ?
Co1 O2 2.1545(10) . ?
Co1 O3 1.9668(10) . ?
Co1 O5 1.9738(10) . ?
Co1 N1 2.2036(12) . ?
Co2 O2 2.1046(10) . ?
Co2 O4 2.0738(10) . ?
Co2 O6 2.0767(11) . ?
Co2 O7 2.1128(10) . ?
Co2 O9 2.0810(11) . ?
Co2 O11 2.0509(11) . ?
Co3A O7 2.1598(13) . ?
Co3A O8 1.9743(13) . ?
Co3A O10 2.0096(14) . ?
Co3A O12 1.9347(14) . ?
Co3A N2A 2.1959(18) . ?
Co3B O7 2.240(6) . ?
Co3B O8 2.098(6) . ?
Co3B O10 1.648(6) . ?
Co3B O12 2.209(5) . ?
Co3B N2B 2.214(12) . ?
O1 C13 1.2865(17) . ?
O2 C14 1.2878(16) . ?
O3 C27 1.2752(17) . ?
O4 C27 1.2440(17) . ?
O5 C32 1.2758(17) . ?
O6 C32 1.2426(17) . ?
O7 C37 1.2860(16) . ?
O8 C38 1.2875(17) . ?
O9 C51 1.2473(18) . ?
O10 C51 1.2734(18) . ?
O11 C56 1.2446(17) . ?
O12 C56 1.2771(18) . ?
N1 C1 1.497(2) . ?
N1 C3 1.492(2) . ?
N1 C5 1.492(2) . ?
N2A C7A 1.493(3) . ?
N2A C9A 1.498(3) . ?
N2A C11A 1.489(3) . ?
N2B C7B 1.487(16) . ?
N2B C9B 1.49(2) . ?
N2B C11B 1.513(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.526(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.514(3) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.531(17) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.522(3) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.60(3) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.521(3) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.539(18) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13 C14 1.461(2) . ?
C13 C18 1.440(2) . ?
C14 C15 1.4154(19) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(2) . ?
C16 C17 1.440(2) . ?
C16 C19 1.528(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(2) . ?
C18 C23 1.529(2) . ?
C19 C20 1.530(3) . ?
C19 C21 1.536(2) . ?
C19 C22 1.540(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.538(2) . ?
C23 C25 1.538(2) . ?
C23 C26 1.537(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.536(2) . ?
C28 C29A 1.476(17) . ?
C28 C29B 1.511(3) . ?
C28 C30A 1.477(15) . ?
C28 C30B 1.541(3) . ?
C28 C31A 1.756(16) . ?
C28 C31B 1.522(3) . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32 C33 1.542(2) . ?
C33 C34 1.533(2) . ?
C33 C35 1.528(2) . ?
C33 C36 1.529(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.4600(19) . ?
C37 C42 1.4182(19) . ?
C38 C39 1.4380(19) . ?
C39 C40 1.371(2) . ?
C39 C43 1.533(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.436(2) . ?
C41 C42 1.3693(19) . ?
C41 C47 1.531(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.538(2) . ?
C43 C45 1.537(2) . ?
C43 C46 1.538(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.527(2) . ?
C47 C49 1.534(2) . ?
C47 C50 1.531(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.538(2) . ?
C52 C53 1.533(2) . ?
C52 C54 1.540(2) . ?
C52 C55 1.531(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.532(2) . ?
C57 C58A 1.528(5) . ?
C57 C58B 1.549(5) . ?
C57 C59A 1.504(5) . ?
C57 C59B 1.525(6) . ?
C57 C60A 1.542(4) . ?
C57 C60B 1.501(4) . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.85(4) . . ?
O1 Co1 N1 94.63(4) . . ?
O2 Co1 N1 172.48(4) . . ?
O3 Co1 O1 115.66(4) . . ?
O3 Co1 O2 91.42(4) . . ?
O3 Co1 O5 124.28(5) . . ?
O3 Co1 N1 92.06(5) . . ?
O5 Co1 O1 119.27(4) . . ?
O5 Co1 O2 91.25(4) . . ?
O5 Co1 N1 92.30(4) . . ?
O2 Co2 O7 97.21(4) . . ?
O4 Co2 O2 88.35(4) . . ?
O4 Co2 O6 97.27(4) . . ?
O4 Co2 O7 172.87(4) . . ?
O4 Co2 O9 87.14(4) . . ?
O6 Co2 O2 87.03(4) . . ?
O6 Co2 O7 87.51(4) . . ?
O6 Co2 O9 173.48(4) . . ?
O9 Co2 O2 88.30(4) . . ?
O9 Co2 O7 88.57(4) . . ?
O11 Co2 O2 170.84(4) . . ?
O11 Co2 O4 86.44(4) . . ?
O11 Co2 O6 86.17(4) . . ?
O11 Co2 O7 88.61(4) . . ?
O11 Co2 O9 98.94(5) . . ?
O7 Co3A N2A 171.06(7) . . ?
O8 Co3A O7 77.86(5) . . ?
O8 Co3A O10 115.91(6) . . ?
O8 Co3A N2A 93.38(6) . . ?
O10 Co3A O7 89.92(5) . . ?
O10 Co3A N2A 95.62(6) . . ?
O12 Co3A O7 92.87(5) . . ?
O12 Co3A O8 123.51(6) . . ?
O12 Co3A O10 119.71(6) . . ?
O12 Co3A N2A 90.48(7) . . ?
O8 Co3B O7 73.6(2) . . ?
O8 Co3B O12 106.1(2) . . ?
O8 Co3B N2B 95.6(4) . . ?
O10 Co3B O7 97.5(3) . . ?
O10 Co3B O8 128.3(3) . . ?
O10 Co3B O12 123.7(3) . . ?
O10 Co3B N2B 92.6(4) . . ?
O12 Co3B O7 83.79(19) . . ?
O12 Co3B N2B 95.4(4) . . ?
N2B Co3B O7 168.4(4) . . ?
C13 O1 Co1 117.39(9) . . ?
Co2 O2 Co1 111.18(4) . . ?
C14 O2 Co1 112.10(9) . . ?
C14 O2 Co2 136.72(9) . . ?
C27 O3 Co1 124.91(9) . . ?
C27 O4 Co2 136.72(9) . . ?
C32 O5 Co1 132.43(10) . . ?
C32 O6 Co2 137.88(10) . . ?
Co2 O7 Co3A 111.67(5) . . ?
Co2 O7 Co3B 108.87(16) . . ?
C37 O7 Co2 136.35(9) . . ?
C37 O7 Co3A 111.87(9) . . ?
C37 O7 Co3B 113.55(18) . . ?
C38 O8 Co3A 117.59(9) . . ?
C38 O8 Co3B 117.78(18) . . ?
C51 O9 Co2 137.98(10) . . ?
C51 O10 Co3A 131.99(11) . . ?
C51 O10 Co3B 135.2(2) . . ?
C56 O11 Co2 137.50(10) . . ?
C56 O12 Co3A 129.91(10) . . ?
C56 O12 Co3B 127.48(18) . . ?
C1 N1 Co1 110.73(9) . . ?
C3 N1 Co1 110.80(9) . . ?
C3 N1 C1 107.98(13) . . ?
C3 N1 C5 108.55(12) . . ?
C5 N1 Co1 110.61(9) . . ?
C5 N1 C1 108.07(12) . . ?
C7A N2A Co3A 110.41(12) . . ?
C7A N2A C9A 108.23(18) . . ?
C9A N2A Co3A 105.20(13) . . ?
C11A N2A Co3A 111.64(12) . . ?
C11A N2A C7A 109.04(15) . . ?
C11A N2A C9A 112.25(19) . . ?
C7B N2B Co3B 110.2(7) . . ?
C7B N2B C9B 112.2(12) . . ?
C7B N2B C11B 109.9(9) . . ?
C9B N2B Co3B 107.0(10) . . ?
C9B N2B C11B 108.3(12) . . ?
C11B N2B Co3B 109.3(7) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 C2 116.21(15) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.27(14) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
N1 C5 C6 114.89(13) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.5 . . ?
N2A C7A H7AB 108.5 . . ?
N2A C7A C8A 115.08(15) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
N2B C7B H7BA 108.9 . . ?
N2B C7B H7BB 108.9 . . ?
N2B C7B C8B 113.4(10) . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B H7BA 108.9 . . ?
C8B C7B H7BB 108.9 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.1 . . ?
N2A C9A H9AB 108.1 . . ?
N2A C9A C10A 116.8(2) . . ?
H9AA C9A H9AB 107.3 . . ?
C10A C9A H9AA 108.1 . . ?
C10A C9A H9AB 108.1 . . ?
N2B C9B H9BA 108.7 . . ?
N2B C9B H9BB 108.7 . . ?
N2B C9B C10B 114.1(17) . . ?
H9BA C9B H9BB 107.6 . . ?
C10B C9B H9BA 108.7 . . ?
C10B C9B H9BB 108.7 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
N2A C11A C12A 114.33(17) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
N2B C11B H11C 108.8 . . ?
N2B C11B H11D 108.8 . . ?
N2B C11B C12B 113.9(11) . . ?
H11C C11B H11D 107.7 . . ?
C12B C11B H11C 108.8 . . ?
C12B C11B H11D 108.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.91(12) . . ?
O1 C13 C18 123.57(13) . . ?
C18 C13 C14 119.51(12) . . ?
O2 C14 C13 115.75(12) . . ?
O2 C14 C15 124.12(13) . . ?
C15 C14 C13 120.10(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.99(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.16(13) . . ?
C15 C16 C19 122.51(14) . . ?
C17 C16 C19 118.30(13) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.30(13) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.72(13) . . ?
C17 C18 C13 116.88(14) . . ?
C17 C18 C23 123.37(13) . . ?
C16 C19 C20 111.77(13) . . ?
C16 C19 C21 108.68(13) . . ?
C16 C19 C22 110.28(14) . . ?
C20 C19 C21 109.35(15) . . ?
C20 C19 C22 107.35(15) . . ?
C21 C19 C22 109.37(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.92(14) . . ?
C18 C23 C25 108.15(13) . . ?
C18 C23 C26 110.54(13) . . ?
C24 C23 C25 108.22(14) . . ?
C26 C23 C24 107.55(14) . . ?
C26 C23 C25 110.45(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.07(12) . . ?
O4 C27 O3 125.20(13) . . ?
O4 C27 C28 118.68(13) . . ?
C27 C28 C30B 109.67(13) . . ?
C27 C28 C31A 107.3(5) . . ?
C29A C28 C27 113.3(6) . . ?
C29A C28 C30A 118.2(10) . . ?
C29A C28 C31A 101.7(10) . . ?
C29B C28 C27 109.41(13) . . ?
C29B C28 C30B 110.04(17) . . ?
C29B C28 C31B 110.82(18) . . ?
C30A C28 C27 112.5(6) . . ?
C30A C28 C31A 102.0(9) . . ?
C31B C28 C27 107.17(14) . . ?
C31B C28 C30B 109.68(15) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.27(13) . . ?
O6 C32 O5 126.02(14) . . ?
O6 C32 C33 117.64(13) . . ?
C34 C33 C32 105.72(13) . . ?
C35 C33 C32 110.46(13) . . ?
C35 C33 C34 109.85(15) . . ?
C35 C33 C36 109.84(15) . . ?
C36 C33 C32 111.78(13) . . ?
C36 C33 C34 109.10(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.82(12) . . ?
O7 C37 C42 124.19(12) . . ?
C42 C37 C38 119.91(12) . . ?
O8 C38 C37 116.85(12) . . ?
O8 C38 C39 123.59(12) . . ?
C39 C38 C37 119.54(12) . . ?
C38 C39 C43 119.78(12) . . ?
C40 C39 C38 116.79(12) . . ?
C40 C39 C43 123.41(12) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.58(13) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.62(12) . . ?
C42 C41 C40 118.89(13) . . ?
C42 C41 C47 122.49(13) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.19(13) . . ?
C41 C42 H42 119.9 . . ?
C39 C43 C44 109.52(12) . . ?
C39 C43 C45 111.37(12) . . ?
C39 C43 C46 109.78(12) . . ?
C44 C43 C46 110.22(13) . . ?
C45 C43 C44 108.39(12) . . ?
C45 C43 C46 107.53(12) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C49 109.49(13) . . ?
C41 C47 C50 112.06(12) . . ?
C48 C47 C41 109.27(13) . . ?
C48 C47 C49 109.53(15) . . ?
C48 C47 C50 108.70(15) . . ?
C50 C47 C49 107.75(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.73(15) . . ?
O9 C51 C52 117.74(14) . . ?
O10 C51 C52 116.46(13) . . ?
C51 C52 C54 105.85(14) . . ?
C53 C52 C51 112.33(14) . . ?
C53 C52 C54 108.40(14) . . ?
C55 C52 C51 110.37(13) . . ?
C55 C52 C53 109.88(15) . . ?
C55 C52 C54 109.90(14) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.83(14) . . ?
O11 C56 C57 118.98(13) . . ?
O12 C56 C57 116.19(13) . . ?
C56 C57 C58B 110.9(2) . . ?
C56 C57 C60A 109.9(2) . . ?
C58A C57 C56 107.6(2) . . ?
C58A C57 C60A 109.1(3) . . ?
C59A C57 C56 109.1(3) . . ?
C59A C57 C58A 111.8(4) . . ?
C59A C57 C60A 109.4(3) . . ?
C59B C57 C56 106.0(2) . . ?
C59B C57 C58B 108.2(3) . . ?
C60B C57 C56 110.6(2) . . ?
C60B C57 C58B 109.2(3) . . ?
C60B C57 C59B 111.8(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 -1 0.0714 0.0034 -0.9982 -1.0017 0.0400 -0.0450 0.0108
5 0 2 0.0926 5.0043 0.0263 1.9794 -0.2135 -0.2260 0.0839
-3 1 -5 0.1598 -3.0121 0.9852 -4.9882 0.1490 0.1797 0.0710
1 5 0 0.1169 0.9770 4.9994 0.0017 -0.1743 0.1789 0.1116
0 0 1 0.2038 0.0013 -0.0006 1.0005 -0.0127 0.0002 -0.0275
1 -1 1 0.1051 1.0063 -0.9939 0.9949 -0.0230 -0.0899 -0.0165
-1 -5 -5 0.0661 -0.9835 -4.9964 -5.0041 0.2377 -0.1799 0.0260
0 0 -1 0.1023 -0.0013 0.0006 -1.0005 0.0127 -0.0002 0.0275
0 -5 3 0.1023 0.0272 -4.9956 2.9954 0.0986 -0.2235 -0.1664
-5 1 1 0.1591 -5.0051 0.9707 1.0233 0.1482 0.2715 -0.1497
2 -1 5 0.1315 2.0118 -0.9907 4.9925 -0.1113 -0.1344 -0.0988
-1 -5 4 0.1310 -0.9719 -5.0017 4.0002 0.1236 -0.1780 -0.2217
-1 1 5 0.2165 -0.9986 0.9903 5.0079 -0.0531 0.0912 -0.1486

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_100k
_database_code_depnum_ccdc_archive 'CCDC 1481088'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1736(3)
_cell_length_b                   13.0734(4)
_cell_length_c                   23.8027(7)
_cell_angle_alpha                85.002(2)
_cell_angle_beta                 80.744(3)
_cell_angle_gamma                80.730(3)
_cell_volume                     3380.26(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28327
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      32.5530
_cell_measurement_theta_min      2.2930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0378915000
_diffrn_orient_matrix_UB_12      -0.0270620000
_diffrn_orient_matrix_UB_13      -0.0126597000
_diffrn_orient_matrix_UB_21      -0.0452995000
_diffrn_orient_matrix_UB_22      0.0448001000
_diffrn_orient_matrix_UB_23      0.0005400000
_diffrn_orient_matrix_UB_31      0.0272687000
_diffrn_orient_matrix_UB_32      0.0171640000
_diffrn_orient_matrix_UB_33      -0.0274704000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16562
_reflns_number_total             20615
_reflns_odcompleteness_completeness 92.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.82
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         20615
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.038
_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)+(0.0330P)²+1.5770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0966
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7C)=Sof(H7D)=Sof(C8B)=Sof(H8D)=Sof(H8E)=
 Sof(H8F)=Sof(C9B)=Sof(H9C)=Sof(H9D)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7A)=Sof(H7B)=Sof(C8A)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C9A)=Sof(H9A)=Sof(H9B)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7A,H7B), C7B(H7C,H7D), C9A(H9A,
 H9B), C9B(H9C,H9D), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8A,H8B,H8C), C8B(H8D,
 H8E,H8F), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,H12B,H12C),
 C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,
 H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C), C59B(H59D,
 H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34275(2) 0.32507(2) 0.87544(2) 0.01631(5) Uani 1 1 d . U . . .
Co2 Co 0.48193(2) 0.35608(2) 0.73262(2) 0.01769(5) Uani 1 1 d . U . . .
Co3A Co 0.63640(9) 0.27332(9) 0.59873(5) 0.01550(12) Uani 0.835(3) 1 d . U P A
1
Co3B Co 0.6067(5) 0.2667(4) 0.5955(2) 0.0182(7) Uani 0.165(3) 1 d . U P A 2
O1 O 0.28064(10) 0.19009(8) 0.89177(5) 0.0203(2) Uani 1 1 d . U . . .
O2 O 0.39138(10) 0.25719(8) 0.79393(4) 0.0190(2) Uani 1 1 d . U . . .
O3 O 0.23054(10) 0.43912(8) 0.84377(5) 0.0219(2) Uani 1 1 d . U . . .
O4 O 0.35626(11) 0.47970(8) 0.76458(5) 0.0251(2) Uani 1 1 d . U . . .
O5 O 0.51658(10) 0.33127(9) 0.87937(5) 0.0223(2) Uani 1 1 d . U . . .
O6 O 0.60664(10) 0.35510(9) 0.78875(5) 0.0235(2) Uani 1 1 d . U . . .
O7 O 0.60844(10) 0.23930(8) 0.68990(4) 0.0217(2) Uani 1 1 d . U . . .
O8 O 0.73968(10) 0.13712(8) 0.60643(4) 0.0213(2) Uani 1 1 d . U . . .
O9 O 0.35869(11) 0.33904(9) 0.67844(5) 0.0257(2) Uani 1 1 d . U . . .
O10 O 0.45673(11) 0.26989(9) 0.59740(5) 0.0281(3) Uani 1 1 d . U . . .
O11 O 0.57269(11) 0.46523(8) 0.68372(5) 0.0257(2) Uani 1 1 d . U . . .
O12 O 0.69067(11) 0.40384(9) 0.60522(5) 0.0262(2) Uani 1 1 d . U . . .
N1 N 0.28302(12) 0.37562(10) 0.96300(6) 0.0222(3) Uani 1 1 d . U . . .
N2A N 0.6878(2) 0.28756(16) 0.50544(8) 0.0213(4) Uani 0.835(3) 1 d . U P A 1
N2B N 0.6416(10) 0.2741(8) 0.5009(4) 0.0174(18) Uani 0.165(3) 1 d . U P A 2
C1 C 0.16926(16) 0.33300(15) 0.98977(8) 0.0311(4) Uani 1 1 d . U . . .
H1A H 0.1889 0.2563 0.9931 0.037 Uiso 1 1 calc R . . . .
H1B H 0.1461 0.3568 1.0289 0.037 Uiso 1 1 calc R . . . .
C2 C 0.06024(17) 0.36151(16) 0.95934(9) 0.0376(4) Uani 1 1 d . U . . .
H2A H 0.0824 0.3413 0.9199 0.056 Uiso 1 1 calc GR . . . .
H2B H 0.0335 0.4367 0.9595 0.056 Uiso 1 1 calc GR . . . .
H2C H -0.0066 0.3252 0.9787 0.056 Uiso 1 1 calc GR . . . .
C3 C 0.38040(16) 0.33881(14) 0.99936(7) 0.0277(3) Uani 1 1 d . U . . .
H3A H 0.3491 0.3598 1.0386 0.033 Uiso 1 1 calc R . . . .
H3B H 0.4520 0.3746 0.9849 0.033 Uiso 1 1 calc R . . . .
C4 C 0.42336(18) 0.22276(14) 1.00181(8) 0.0315(4) Uani 1 1 d . U . . .
H4A H 0.4528 0.2005 0.9631 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.3550 0.1865 1.0191 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.4901 0.2062 1.0248 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.25612(17) 0.49131(13) 0.96263(8) 0.0295(4) Uani 1 1 d . U . . .
H5A H 0.2332 0.5114 1.0025 0.035 Uiso 1 1 calc R . . . .
H5B H 0.1843 0.5153 0.9428 0.035 Uiso 1 1 calc R . . . .
C6 C 0.36157(18) 0.54792(14) 0.93409(9) 0.0342(4) Uani 1 1 d . U . . .
H6A H 0.3887 0.5256 0.8952 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.4300 0.5315 0.9561 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.3337 0.6230 0.9326 0.051 Uiso 1 1 calc GR . . . .
C7A C 0.8017(2) 0.33673(16) 0.48983(8) 0.0257(5) Uani 0.835(3) 1 d . U P A 1
H7A H 0.7826 0.4098 0.5004 0.031 Uiso 0.835(3) 1 calc R . P A 1
H7B H 0.8256 0.3375 0.4479 0.031 Uiso 0.835(3) 1 calc R . P A 1
C7B C 0.7712(9) 0.2333(8) 0.4810(4) 0.022(2) Uani 0.165(3) 1 d . U P A 2
H7C H 0.7838 0.2341 0.4389 0.026 Uiso 0.165(3) 1 calc R . P A 2
H7D H 0.7878 0.1600 0.4958 0.026 Uiso 0.165(3) 1 calc R . P A 2
C8A C 0.9101(2) 0.28383(18) 0.51763(10) 0.0271(5) Uani 0.835(3) 1 d . U P A 1
H8A H 0.9333 0.2126 0.5056 0.041 Uiso 0.835(3) 1 calc GR . P A 1
H8B H 0.8877 0.2824 0.5592 0.041 Uiso 0.835(3) 1 calc GR . P A 1
H8C H 0.9794 0.3223 0.5061 0.041 Uiso 0.835(3) 1 calc GR . P A 1
C8B C 0.8645(10) 0.2930(8) 0.4990(5) 0.019(2) Uani 0.165(3) 1 d . U P A 2
H8D H 0.8622 0.3606 0.4776 0.029 Uiso 0.165(3) 1 calc GR . P A 2
H8E H 0.9469 0.2532 0.4911 0.029 Uiso 0.165(3) 1 calc GR . P A 2
H8F H 0.8442 0.3035 0.5399 0.029 Uiso 0.165(3) 1 calc GR . P A 2
C9A C 0.5844(3) 0.3596(2) 0.48391(14) 0.0288(7) Uani 0.835(3) 1 d . U P A 1
H9A H 0.5766 0.4266 0.5016 0.035 Uiso 0.835(3) 1 calc R . P A 1
H9B H 0.5077 0.3303 0.4976 0.035 Uiso 0.835(3) 1 calc R . P A 1
C9B C 0.6082(18) 0.3878(12) 0.4834(8) 0.024(3) Uani 0.165(3) 1 d . U P A 2
H9C H 0.6572 0.4290 0.5013 0.029 Uiso 0.165(3) 1 calc R . P A 2
H9D H 0.5205 0.4105 0.4977 0.029 Uiso 0.165(3) 1 calc R . P A 2
C10A C 0.5936(3) 0.3816(3) 0.41978(13) 0.0415(8) Uani 0.835(3) 1 d . U P A 1
H10A H 0.5933 0.3171 0.4017 0.062 Uiso 0.835(3) 1 calc GR . P A 1
H10B H 0.6698 0.4093 0.4052 0.062 Uiso 0.835(3) 1 calc GR . P A 1
H10C H 0.5234 0.4326 0.4111 0.062 Uiso 0.835(3) 1 calc GR . P A 1
C10B C 0.6323(17) 0.4108(15) 0.4150(7) 0.040(4) Uani 0.165(3) 1 d . U P A 2
H10D H 0.5913 0.3646 0.3968 0.059 Uiso 0.165(3) 1 calc GR . P A 2
H10E H 0.7206 0.3985 0.4014 0.059 Uiso 0.165(3) 1 calc GR . P A 2
H10F H 0.5995 0.4832 0.4054 0.059 Uiso 0.165(3) 1 calc GR . P A 2
C11A C 0.70893(19) 0.18467(16) 0.48029(8) 0.0258(5) Uani 0.835(3) 1 d . U P A 1
H11A H 0.7778 0.1404 0.4961 0.031 Uiso 0.835(3) 1 calc R . P A 1
H11B H 0.7338 0.1947 0.4386 0.031 Uiso 0.835(3) 1 calc R . P A 1
C11B C 0.5590(9) 0.2135(7) 0.4792(4) 0.020(2) Uani 0.165(3) 1 d . U P A 2
H11C H 0.5794 0.2140 0.4371 0.024 Uiso 0.165(3) 1 calc R . P A 2
H11D H 0.4735 0.2487 0.4884 0.024 Uiso 0.165(3) 1 calc R . P A 2
C12A C 0.5976(3) 0.1278(2) 0.49130(13) 0.0325(6) Uani 0.835(3) 1 d . U P A 1
H12A H 0.5323 0.1665 0.4715 0.049 Uiso 0.835(3) 1 calc GR . P A 1
H12B H 0.5681 0.1223 0.5324 0.049 Uiso 0.835(3) 1 calc GR . P A 1
H12C H 0.6207 0.0581 0.4772 0.049 Uiso 0.835(3) 1 calc GR . P A 1
C12B C 0.5657(18) 0.1004(11) 0.5033(7) 0.035(4) Uani 0.165(3) 1 d . U P A 2
H12D H 0.6457 0.0615 0.4890 0.053 Uiso 0.165(3) 1 calc GR . P A 2
H12E H 0.5006 0.0691 0.4914 0.053 Uiso 0.165(3) 1 calc GR . P A 2
H12F H 0.5551 0.0984 0.5451 0.053 Uiso 0.165(3) 1 calc GR . P A 2
C13 C 0.29590(14) 0.12988(11) 0.85038(6) 0.0188(3) Uani 1 1 d . U . . .
C14 C 0.35791(14) 0.16707(11) 0.79530(6) 0.0186(3) Uani 1 1 d . U . . .
C15 C 0.38111(14) 0.10367(12) 0.74833(7) 0.0208(3) Uani 1 1 d . U . . .
H15 H 0.4201 0.1284 0.7124 0.025 Uiso 1 1 calc R . . . .
C16 C 0.34741(15) 0.00661(12) 0.75457(7) 0.0229(3) Uani 1 1 d . U . . .
C17 C 0.28346(15) -0.02755(12) 0.80876(7) 0.0245(3) Uani 1 1 d . U . . .
H17 H 0.2582 -0.0941 0.8119 0.029 Uiso 1 1 calc R . . . .
C18 C 0.25676(14) 0.02926(12) 0.85599(7) 0.0218(3) Uani 1 1 d . U . . .
C19 C 0.37171(16) -0.06608(13) 0.70575(8) 0.0278(3) Uani 1 1 d . U . . .
C20 C 0.45372(19) -0.02421(16) 0.65381(8) 0.0372(4) Uani 1 1 d . U . . .
H20A H 0.4128 0.0427 0.6395 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.4690 -0.0736 0.6239 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.5319 -0.0150 0.6649 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.24802(19) -0.07794(16) 0.68850(10) 0.0408(5) Uani 1 1 d . U . . .
H21A H 0.1964 -0.1071 0.7213 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.2620 -0.1245 0.6572 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.2068 -0.0098 0.6760 0.061 Uiso 1 1 calc GR . . . .
C22 C 0.4366(2) -0.17332(15) 0.72469(10) 0.0419(5) Uani 1 1 d . U . . .
H22A H 0.5181 -0.1668 0.7330 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.4451 -0.2207 0.6941 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.3881 -0.2008 0.7590 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.18425(16) -0.00729(13) 0.91255(8) 0.0275(3) Uani 1 1 d . U . . .
C24 C 0.14937(19) -0.11555(14) 0.90968(9) 0.0375(4) Uani 1 1 d . U . . .
H24A H 0.0989 -0.1137 0.8794 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.1030 -0.1361 0.9463 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.2240 -0.1659 0.9015 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.06569(17) 0.07036(14) 0.92508(9) 0.0332(4) Uani 1 1 d . U . . .
H25A H 0.0863 0.1383 0.9311 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.0150 0.0454 0.9594 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.0202 0.0769 0.8927 0.050 Uiso 1 1 calc GR . . . .
C26 C 0.26133(19) -0.01331(15) 0.96118(8) 0.0351(4) Uani 1 1 d . U . . .
H26A H 0.3378 -0.0611 0.9520 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.2149 -0.0385 0.9968 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.2803 0.0559 0.9657 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.25605(14) 0.49151(11) 0.79668(7) 0.0192(3) Uani 1 1 d . U . . .
C28 C 0.15465(15) 0.57828(12) 0.78076(8) 0.0258(3) Uani 1 1 d . U . . .
C29A C 0.0719(17) 0.5446(14) 0.7462(9) 0.045(4) Uani 0.127(3) 1 d . U P B 2
H29A H 0.1188 0.5219 0.7098 0.068 Uiso 0.127(3) 1 calc GR . P B 2
H29B H 0.0078 0.6027 0.7389 0.068 Uiso 0.127(3) 1 calc GR . P B 2
H29C H 0.0340 0.4869 0.7667 0.068 Uiso 0.127(3) 1 calc GR . P B 2
C29B C 0.0332(2) 0.5378(2) 0.79109(14) 0.0476(7) Uani 0.873(3) 1 d . U P B 1
H29D H 0.0374 0.4801 0.7668 0.071 Uiso 0.873(3) 1 calc GR . P B 1
H29E H -0.0319 0.5935 0.7819 0.071 Uiso 0.873(3) 1 calc GR . P B 1
H29F H 0.0153 0.5134 0.8312 0.071 Uiso 0.873(3) 1 calc GR . P B 1
C30A C 0.2009(16) 0.6772(12) 0.7621(7) 0.040(4) Uani 0.127(3) 1 d . U P B 2
H30A H 0.2427 0.6973 0.7917 0.060 Uiso 0.127(3) 1 calc GR . P B 2
H30B H 0.1320 0.7313 0.7557 0.060 Uiso 0.127(3) 1 calc GR . P B 2
H30C H 0.2586 0.6686 0.7266 0.060 Uiso 0.127(3) 1 calc GR . P B 2
C30B C 0.1854(2) 0.61503(17) 0.71757(9) 0.0371(5) Uani 0.873(3) 1 d . U P B 1
H30D H 0.2643 0.6410 0.7113 0.056 Uiso 0.873(3) 1 calc GR . P B 1
H30E H 0.1210 0.6708 0.7075 0.056 Uiso 0.873(3) 1 calc GR . P B 1
H30F H 0.1903 0.5567 0.6936 0.056 Uiso 0.873(3) 1 calc GR . P B 1
C31A C 0.0563(14) 0.6118(11) 0.8436(7) 0.035(3) Uani 0.127(3) 1 d . U P B 2
H31A H 0.0250 0.5498 0.8626 0.052 Uiso 0.127(3) 1 calc GR . P B 2
H31B H -0.0125 0.6637 0.8343 0.052 Uiso 0.127(3) 1 calc GR . P B 2
H31C H 0.1013 0.6406 0.8690 0.052 Uiso 0.127(3) 1 calc GR . P B 2
C31B C 0.1520(2) 0.66737(16) 0.81805(11) 0.0416(6) Uani 0.873(3) 1 d . U P B 1
H31D H 0.1285 0.6449 0.8581 0.062 Uiso 0.873(3) 1 calc GR . P B 1
H31E H 0.0922 0.7262 0.8072 0.062 Uiso 0.873(3) 1 calc GR . P B 1
H31F H 0.2335 0.6886 0.8129 0.062 Uiso 0.873(3) 1 calc GR . P B 1
C32 C 0.60853(14) 0.34231(11) 0.84109(7) 0.0193(3) Uani 1 1 d . U . . .
C33 C 0.73097(15) 0.34543(14) 0.86241(7) 0.0263(3) Uani 1 1 d . U . . .
C34 C 0.73860(19) 0.46065(16) 0.86594(9) 0.0391(4) Uani 1 1 d . U . . .
H34A H 0.7384 0.4961 0.8279 0.059 Uiso 1 1 calc GR . . . .
H34B H 0.8144 0.4674 0.8801 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.6679 0.4921 0.8920 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.83849(16) 0.29664(17) 0.82006(9) 0.0383(4) Uani 1 1 d . U . . .
H35A H 0.8332 0.2230 0.8180 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.9159 0.3033 0.8328 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.8352 0.3324 0.7823 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.73485(18) 0.29001(19) 0.92161(9) 0.0425(5) Uani 1 1 d . U . . .
H36A H 0.6685 0.3242 0.9489 0.064 Uiso 1 1 calc GR . . . .
H36B H 0.8140 0.2930 0.9337 0.064 Uiso 1 1 calc GR . . . .
H36C H 0.7245 0.2173 0.9201 0.064 Uiso 1 1 calc GR . . . .
C37 C 0.66885(14) 0.15094(11) 0.70400(6) 0.0187(3) Uani 1 1 d . U . . .
C38 C 0.74251(14) 0.09398(11) 0.65705(6) 0.0183(3) Uani 1 1 d . U . . .
C39 C 0.81090(14) -0.00633(11) 0.66894(7) 0.0192(3) Uani 1 1 d . U . . .
C40 C 0.79881(14) -0.04461(12) 0.72483(7) 0.0211(3) Uani 1 1 d . U . . .
H40 H 0.8429 -0.1111 0.7333 0.025 Uiso 1 1 calc R . . . .
C41 C 0.72414(14) 0.00886(12) 0.77138(6) 0.0200(3) Uani 1 1 d . U . . .
C42 C 0.66300(14) 0.10633(12) 0.76082(6) 0.0201(3) Uani 1 1 d . U . . .
H42 H 0.6167 0.1441 0.7914 0.024 Uiso 1 1 calc R . . . .
C43 C 0.88982(14) -0.06607(12) 0.61999(7) 0.0219(3) Uani 1 1 d . U . . .
C44 C 0.80742(16) -0.09069(13) 0.57854(8) 0.0284(4) Uani 1 1 d . U . . .
H44A H 0.7470 -0.1326 0.5990 0.043 Uiso 1 1 calc GR . . . .
H44B H 0.8579 -0.1294 0.5475 0.043 Uiso 1 1 calc GR . . . .
H44C H 0.7649 -0.0257 0.5627 0.043 Uiso 1 1 calc GR . . . .
C45 C 0.95926(16) -0.16885(13) 0.64211(8) 0.0289(4) Uani 1 1 d . U . . .
H45A H 1.0120 -0.1547 0.6688 0.043 Uiso 1 1 calc GR . . . .
H45B H 1.0098 -0.2045 0.6100 0.043 Uiso 1 1 calc GR . . . .
H45C H 0.9003 -0.2130 0.6617 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.98585(16) -0.00084(13) 0.58825(8) 0.0287(4) Uani 1 1 d . U . . .
H46A H 0.9441 0.0645 0.5725 0.043 Uiso 1 1 calc GR . . . .
H46B H 1.0363 -0.0396 0.5572 0.043 Uiso 1 1 calc GR . . . .
H46C H 1.0383 0.0141 0.6149 0.043 Uiso 1 1 calc GR . . . .
C47 C 0.71626(16) -0.04564(13) 0.83141(7) 0.0247(3) Uani 1 1 d . U . . .
C48 C 0.8434(2) -0.06522(19) 0.84946(9) 0.0443(5) Uani 1 1 d . U . . .
H48A H 0.8386 -0.0995 0.8879 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.8737 0.0011 0.8494 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.8996 -0.1099 0.8227 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.6692(2) -0.14953(16) 0.83079(8) 0.0456(5) Uani 1 1 d . U . . .
H49A H 0.6667 -0.1854 0.8688 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.7242 -0.1928 0.8029 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.5865 -0.1367 0.8203 0.068 Uiso 1 1 calc GR . . . .
C50 C 0.6278(2) 0.01894(15) 0.87547(8) 0.0379(5) Uani 1 1 d . U . . .
H50A H 0.5451 0.0296 0.8650 0.057 Uiso 1 1 calc GR . . . .
H50B H 0.6548 0.0864 0.8764 0.057 Uiso 1 1 calc GR . . . .
H50C H 0.6267 -0.0178 0.9132 0.057 Uiso 1 1 calc GR . . . .
C51 C 0.36080(16) 0.30021(12) 0.63208(7) 0.0235(3) Uani 1 1 d . U . . .
C52 C 0.23702(17) 0.29240(13) 0.61349(7) 0.0285(4) Uani 1 1 d . U . . .
C53 C 0.2499(2) 0.21132(16) 0.56918(9) 0.0418(5) Uani 1 1 d . U . . .
H53A H 0.3070 0.2300 0.5355 0.063 Uiso 1 1 calc GR . . . .
H53B H 0.1696 0.2093 0.5581 0.063 Uiso 1 1 calc GR . . . .
H53C H 0.2815 0.1429 0.5856 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.1940(2) 0.40012(15) 0.58556(9) 0.0394(5) Uani 1 1 d . U . . .
H54A H 0.1842 0.4528 0.6135 0.059 Uiso 1 1 calc GR . . . .
H54B H 0.1153 0.3997 0.5725 0.059 Uiso 1 1 calc GR . . . .
H54C H 0.2551 0.4163 0.5530 0.059 Uiso 1 1 calc GR . . . .
C55 C 0.14369(18) 0.26726(16) 0.66539(9) 0.0373(4) Uani 1 1 d . U . . .
H55A H 0.1731 0.1999 0.6837 0.056 Uiso 1 1 calc GR . . . .
H55B H 0.0647 0.2646 0.6531 0.056 Uiso 1 1 calc GR . . . .
H55C H 0.1335 0.3212 0.6926 0.056 Uiso 1 1 calc GR . . . .
C56 C 0.66236(15) 0.46640(12) 0.64526(7) 0.0215(3) Uani 1 1 d . U . . .
C57 C 0.74647(16) 0.54834(13) 0.64450(7) 0.0281(4) Uani 1 1 d . U . . .
C58A C 0.7276(9) 0.6258(5) 0.5935(3) 0.063(2) Uani 0.514(9) 1 d . U P C 2
H58A H 0.7443 0.5887 0.5584 0.094 Uiso 0.514(9) 1 calc GR . P C 2
H58B H 0.7836 0.6770 0.5911 0.094 Uiso 0.514(9) 1 calc GR . P C 2
H58C H 0.6427 0.6613 0.5985 0.094 Uiso 0.514(9) 1 calc GR . P C 2
C58B C 0.7956(7) 0.5839(5) 0.5826(2) 0.0473(15) Uani 0.486(9) 1 d . U P C 1
H58D H 0.8434 0.5244 0.5629 0.071 Uiso 0.486(9) 1 calc GR . P C 1
H58E H 0.8480 0.6371 0.5831 0.071 Uiso 0.486(9) 1 calc GR . P C 1
H58F H 0.7266 0.6129 0.5625 0.071 Uiso 0.486(9) 1 calc GR . P C 1
C59A C 0.8778(5) 0.4959(5) 0.6401(4) 0.063(2) Uani 0.514(9) 1 d . U P C 2
H59A H 0.8857 0.4422 0.6712 0.095 Uiso 0.514(9) 1 calc GR . P C 2
H59B H 0.9310 0.5475 0.6428 0.095 Uiso 0.514(9) 1 calc GR . P C 2
H59C H 0.9022 0.4641 0.6034 0.095 Uiso 0.514(9) 1 calc GR . P C 2
C59B C 0.8551(6) 0.4945(5) 0.6724(4) 0.0520(17) Uani 0.486(9) 1 d . U P C 1
H59D H 0.8266 0.4727 0.7121 0.078 Uiso 0.486(9) 1 calc GR . P C 1
H59E H 0.9143 0.5427 0.6715 0.078 Uiso 0.486(9) 1 calc GR . P C 1
H59F H 0.8946 0.4335 0.6516 0.078 Uiso 0.486(9) 1 calc GR . P C 1
C60A C 0.7124(5) 0.6065(4) 0.6999(2) 0.0381(12) Uani 0.514(9) 1 d . U P C 2
H60A H 0.6257 0.6372 0.7042 0.057 Uiso 0.514(9) 1 calc GR . P C 2
H60B H 0.7632 0.6616 0.6981 0.057 Uiso 0.514(9) 1 calc GR . P C 2
H60C H 0.7268 0.5577 0.7327 0.057 Uiso 0.514(9) 1 calc GR . P C 2
C60B C 0.6789(6) 0.6414(5) 0.6753(4) 0.054(2) Uani 0.486(9) 1 d . U P C 1
H60D H 0.6118 0.6749 0.6551 0.081 Uiso 0.486(9) 1 calc GR . P C 1
H60E H 0.7356 0.6908 0.6767 0.081 Uiso 0.486(9) 1 calc GR . P C 1
H60F H 0.6454 0.6191 0.7142 0.081 Uiso 0.486(9) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9836(11) . ?
Co1 O2 2.1568(10) . ?
Co1 O3 1.9671(11) . ?
Co1 O5 1.9744(11) . ?
Co1 N1 2.2083(13) . ?
Co2 O2 2.1078(10) . ?
Co2 O4 2.0741(11) . ?
Co2 O6 2.0777(12) . ?
Co2 O7 2.1157(10) . ?
Co2 O9 2.0807(12) . ?
Co2 O11 2.0533(11) . ?
Co3A O7 2.1594(15) . ?
Co3A O8 1.9711(15) . ?
Co3A O10 2.0205(16) . ?
Co3A O12 1.9269(16) . ?
Co3A N2A 2.202(2) . ?
Co3B O7 2.247(6) . ?
Co3B O8 2.094(6) . ?
Co3B O10 1.663(5) . ?
Co3B O12 2.198(5) . ?
Co3B N2B 2.219(11) . ?
O1 C13 1.2873(18) . ?
O2 C14 1.2886(18) . ?
O3 C27 1.2780(18) . ?
O4 C27 1.2454(18) . ?
O5 C32 1.2769(18) . ?
O6 C32 1.2456(19) . ?
O7 C37 1.2872(17) . ?
O8 C38 1.2881(18) . ?
O9 C51 1.2495(19) . ?
O10 C51 1.274(2) . ?
O11 C56 1.2448(18) . ?
O12 C56 1.2778(19) . ?
N1 C1 1.496(2) . ?
N1 C3 1.492(2) . ?
N1 C5 1.493(2) . ?
N2A C7A 1.497(3) . ?
N2A C9A 1.496(4) . ?
N2A C11A 1.489(3) . ?
N2B C7B 1.476(14) . ?
N2B C9B 1.512(19) . ?
N2B C11B 1.485(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.496(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C7A C8A 1.514(3) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C7B C8B 1.531(15) . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C9A C10A 1.519(4) . ?
C9B H9C 0.9900 . ?
C9B H9D 0.9900 . ?
C9B C10B 1.62(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.526(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.534(15) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.463(2) . ?
C13 C18 1.441(2) . ?
C14 C15 1.416(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(2) . ?
C16 C17 1.442(2) . ?
C16 C19 1.528(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(2) . ?
C18 C23 1.536(2) . ?
C19 C20 1.532(3) . ?
C19 C21 1.538(3) . ?
C19 C22 1.537(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.537(2) . ?
C23 C25 1.538(2) . ?
C23 C26 1.540(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.537(2) . ?
C28 C29A 1.472(17) . ?
C28 C29B 1.511(3) . ?
C28 C30A 1.475(15) . ?
C28 C30B 1.540(3) . ?
C28 C31A 1.751(15) . ?
C28 C31B 1.518(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.541(2) . ?
C33 C34 1.533(3) . ?
C33 C35 1.530(2) . ?
C33 C36 1.531(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.460(2) . ?
C37 C42 1.421(2) . ?
C38 C39 1.437(2) . ?
C39 C40 1.373(2) . ?
C39 C43 1.533(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.436(2) . ?
C41 C42 1.368(2) . ?
C41 C47 1.536(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.539(2) . ?
C43 C45 1.535(2) . ?
C43 C46 1.540(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.526(3) . ?
C47 C49 1.536(3) . ?
C47 C50 1.531(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(2) . ?
C52 C53 1.534(3) . ?
C52 C54 1.542(2) . ?
C52 C55 1.532(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.532(2) . ?
C57 C58A 1.530(5) . ?
C57 C58B 1.547(5) . ?
C57 C59A 1.508(6) . ?
C57 C59B 1.521(6) . ?
C57 C60A 1.544(5) . ?
C57 C60B 1.507(5) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.88(4) . . ?
O1 Co1 N1 94.57(5) . . ?
O2 Co1 N1 172.46(5) . . ?
O3 Co1 O1 115.70(5) . . ?
O3 Co1 O2 91.36(4) . . ?
O3 Co1 O5 124.19(5) . . ?
O3 Co1 N1 92.04(5) . . ?
O5 Co1 O1 119.30(5) . . ?
O5 Co1 O2 91.18(4) . . ?
O5 Co1 N1 92.48(5) . . ?
O2 Co2 O7 97.32(4) . . ?
O4 Co2 O2 88.21(4) . . ?
O4 Co2 O6 97.19(5) . . ?
O4 Co2 O7 172.89(4) . . ?
O4 Co2 O9 87.20(5) . . ?
O6 Co2 O2 87.04(4) . . ?
O6 Co2 O7 87.60(4) . . ?
O6 Co2 O9 173.53(5) . . ?
O9 Co2 O2 88.36(4) . . ?
O9 Co2 O7 88.48(4) . . ?
O11 Co2 O2 170.87(5) . . ?
O11 Co2 O4 86.56(4) . . ?
O11 Co2 O6 86.20(5) . . ?
O11 Co2 O7 88.52(4) . . ?
O11 Co2 O9 98.84(5) . . ?
O7 Co3A N2A 171.19(8) . . ?
O8 Co3A O7 77.99(6) . . ?
O8 Co3A O10 115.84(7) . . ?
O8 Co3A N2A 93.36(7) . . ?
O10 Co3A O7 89.76(6) . . ?
O10 Co3A N2A 95.58(7) . . ?
O12 Co3A O7 93.05(6) . . ?
O12 Co3A O8 123.88(7) . . ?
O12 Co3A O10 119.43(7) . . ?
O12 Co3A N2A 90.43(8) . . ?
O8 Co3B O7 73.60(19) . . ?
O8 Co3B O12 106.5(2) . . ?
O8 Co3B N2B 95.5(3) . . ?
O10 Co3B O7 96.9(3) . . ?
O10 Co3B O8 128.1(3) . . ?
O10 Co3B O12 123.4(3) . . ?
O10 Co3B N2B 92.7(3) . . ?
O12 Co3B O7 83.83(18) . . ?
O12 Co3B N2B 96.3(3) . . ?
N2B Co3B O7 168.5(4) . . ?
C13 O1 Co1 117.34(10) . . ?
Co2 O2 Co1 111.33(5) . . ?
C14 O2 Co1 112.10(9) . . ?
C14 O2 Co2 136.57(10) . . ?
C27 O3 Co1 124.94(10) . . ?
C27 O4 Co2 136.86(10) . . ?
C32 O5 Co1 132.59(10) . . ?
C32 O6 Co2 137.94(10) . . ?
Co2 O7 Co3A 111.83(5) . . ?
Co2 O7 Co3B 109.11(16) . . ?
C37 O7 Co2 136.36(10) . . ?
C37 O7 Co3A 111.72(9) . . ?
C37 O7 Co3B 113.37(17) . . ?
C38 O8 Co3A 117.60(10) . . ?
C38 O8 Co3B 118.13(18) . . ?
C51 O9 Co2 138.04(11) . . ?
C51 O10 Co3A 131.99(12) . . ?
C51 O10 Co3B 135.5(2) . . ?
C56 O11 Co2 137.48(10) . . ?
C56 O12 Co3A 129.98(11) . . ?
C56 O12 Co3B 127.76(18) . . ?
C1 N1 Co1 110.81(10) . . ?
C3 N1 Co1 110.64(9) . . ?
C3 N1 C1 108.19(13) . . ?
C3 N1 C5 108.39(13) . . ?
C5 N1 Co1 110.62(10) . . ?
C5 N1 C1 108.09(13) . . ?
C7A N2A Co3A 110.48(14) . . ?
C9A N2A Co3A 105.44(17) . . ?
C9A N2A C7A 108.1(2) . . ?
C11A N2A Co3A 111.63(14) . . ?
C11A N2A C7A 108.83(17) . . ?
C11A N2A C9A 112.3(2) . . ?
C7B N2B Co3B 109.8(6) . . ?
C7B N2B C9B 112.9(11) . . ?
C7B N2B C11B 110.5(8) . . ?
C9B N2B Co3B 104.4(9) . . ?
C11B N2B Co3B 109.8(6) . . ?
C11B N2B C9B 109.2(10) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116.29(16) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
N1 C3 C4 115.14(14) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.5 . . ?
N1 C5 H5B 108.5 . . ?
N1 C5 C6 114.98(14) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7A 108.5 . . ?
N2A C7A H7B 108.5 . . ?
N2A C7A C8A 114.99(17) . . ?
H7A C7A H7B 107.5 . . ?
C8A C7A H7A 108.5 . . ?
C8A C7A H7B 108.5 . . ?
N2B C7B H7C 108.5 . . ?
N2B C7B H7D 108.5 . . ?
N2B C7B C8B 114.9(9) . . ?
H7C C7B H7D 107.5 . . ?
C8B C7B H7C 108.5 . . ?
C8B C7B H7D 108.5 . . ?
C7A C8A H8A 109.5 . . ?
C7A C8A H8B 109.5 . . ?
C7A C8A H8C 109.5 . . ?
H8A C8A H8B 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8E 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
N2A C9A H9A 108.0 . . ?
N2A C9A H9B 108.0 . . ?
N2A C9A C10A 117.1(3) . . ?
H9A C9A H9B 107.3 . . ?
C10A C9A H9A 108.0 . . ?
C10A C9A H9B 108.0 . . ?
N2B C9B H9C 109.1 . . ?
N2B C9B H9D 109.1 . . ?
N2B C9B C10B 112.3(14) . . ?
H9C C9B H9D 107.9 . . ?
C10B C9B H9C 109.1 . . ?
C10B C9B H9D 109.1 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
N2A C11A C12A 114.12(19) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
N2B C11B H11C 108.6 . . ?
N2B C11B H11D 108.6 . . ?
N2B C11B C12B 114.7(10) . . ?
H11C C11B H11D 107.6 . . ?
C12B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.99(13) . . ?
O1 C13 C18 123.57(14) . . ?
C18 C13 C14 119.43(13) . . ?
O2 C14 C13 115.68(13) . . ?
O2 C14 C15 124.19(14) . . ?
C15 C14 C13 120.09(13) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.08(15) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 118.97(14) . . ?
C15 C16 C19 122.54(15) . . ?
C17 C16 C19 118.46(14) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.46(14) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.69(14) . . ?
C17 C18 C13 116.90(15) . . ?
C17 C18 C23 123.37(14) . . ?
C16 C19 C20 111.83(14) . . ?
C16 C19 C21 108.46(14) . . ?
C16 C19 C22 110.49(15) . . ?
C20 C19 C21 109.26(16) . . ?
C20 C19 C22 107.51(16) . . ?
C22 C19 C21 109.27(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.78(15) . . ?
C18 C23 C25 108.25(14) . . ?
C18 C23 C26 110.30(14) . . ?
C24 C23 C25 108.48(15) . . ?
C24 C23 C26 107.69(15) . . ?
C25 C23 C26 110.34(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 115.93(13) . . ?
O4 C27 O3 125.27(14) . . ?
O4 C27 C28 118.75(14) . . ?
C27 C28 C30B 109.49(14) . . ?
C27 C28 C31A 107.8(5) . . ?
C29A C28 C27 113.8(7) . . ?
C29A C28 C30A 117.1(11) . . ?
C29A C28 C31A 102.6(10) . . ?
C29B C28 C27 109.41(14) . . ?
C29B C28 C30B 110.17(19) . . ?
C29B C28 C31B 110.96(19) . . ?
C30A C28 C27 112.6(7) . . ?
C30A C28 C31A 101.2(8) . . ?
C31B C28 C27 107.20(15) . . ?
C31B C28 C30B 109.56(16) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.37(14) . . ?
O6 C32 O5 125.92(15) . . ?
O6 C32 C33 117.64(13) . . ?
C34 C33 C32 105.86(14) . . ?
C35 C33 C32 110.28(14) . . ?
C35 C33 C34 109.81(16) . . ?
C35 C33 C36 109.97(16) . . ?
C36 C33 C32 111.69(14) . . ?
C36 C33 C34 109.14(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.87(13) . . ?
O7 C37 C42 123.99(13) . . ?
C42 C37 C38 120.09(13) . . ?
O8 C38 C37 116.82(13) . . ?
O8 C38 C39 123.68(13) . . ?
C39 C38 C37 119.49(13) . . ?
C38 C39 C43 119.84(13) . . ?
C40 C39 C38 116.78(13) . . ?
C40 C39 C43 123.36(13) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.57(14) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.58(13) . . ?
C42 C41 C40 119.03(14) . . ?
C42 C41 C47 122.39(14) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 119.95(14) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 109.60(13) . . ?
C39 C43 C45 111.47(13) . . ?
C39 C43 C46 109.89(13) . . ?
C44 C43 C46 109.97(14) . . ?
C45 C43 C44 108.32(13) . . ?
C45 C43 C46 107.55(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.28(15) . . ?
C48 C47 C49 109.59(16) . . ?
C48 C47 C50 108.91(16) . . ?
C49 C47 C41 109.41(14) . . ?
C50 C47 C41 112.08(13) . . ?
C50 C47 C49 107.54(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.73(16) . . ?
O9 C51 C52 117.67(15) . . ?
O10 C51 C52 116.54(14) . . ?
C51 C52 C54 105.72(15) . . ?
C53 C52 C51 111.97(15) . . ?
C53 C52 C54 108.43(16) . . ?
C55 C52 C51 110.38(14) . . ?
C55 C52 C53 110.23(17) . . ?
C55 C52 C54 109.98(16) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.87(16) . . ?
O11 C56 C57 118.95(14) . . ?
O12 C56 C57 116.18(14) . . ?
C56 C57 C58B 110.9(3) . . ?
C56 C57 C60A 109.9(2) . . ?
C58A C57 C56 108.1(3) . . ?
C58A C57 C60A 109.1(3) . . ?
C59A C57 C56 109.4(3) . . ?
C59A C57 C58A 111.2(4) . . ?
C59A C57 C60A 109.2(4) . . ?
C59B C57 C56 105.9(3) . . ?
C59B C57 C58B 107.9(3) . . ?
C60B C57 C56 110.7(2) . . ?
C60B C57 C58B 109.1(3) . . ?
C60B C57 C59B 112.4(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_125K
_database_code_depnum_ccdc_archive 'CCDC 1481089'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1802(2)
_cell_length_b                   13.0996(2)
_cell_length_c                   23.8188(4)
_cell_angle_alpha                84.9528(14)
_cell_angle_beta                 80.7062(16)
_cell_angle_gamma                80.7735(15)
_cell_volume                     3391.17(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29817
_cell_measurement_temperature    126(3)
_cell_measurement_theta_max      32.3080
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.849
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      126(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0382461000
_diffrn_orient_matrix_UB_12      -0.0265406000
_diffrn_orient_matrix_UB_13      -0.0126963000
_diffrn_orient_matrix_UB_21      -0.0451494000
_diffrn_orient_matrix_UB_22      0.0447793000
_diffrn_orient_matrix_UB_23      0.0009261000
_diffrn_orient_matrix_UB_31      0.0269242000
_diffrn_orient_matrix_UB_32      0.0176606000
_diffrn_orient_matrix_UB_33      -0.0274262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17901
_reflns_number_total             23350
_reflns_odcompleteness_completeness 92.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.77
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23350
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1201
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34373(2) 0.32477(2) 0.87522(2) 0.01863(5) Uani 1 1 d . U . . .
Co2 Co 0.48292(2) 0.35569(2) 0.73257(2) 0.01882(5) Uani 1 1 d . U . . .
Co3A Co 0.63647(9) 0.27297(10) 0.59868(5) 0.01759(12) Uani 0.871(3) 1 d . U P A
1
Co3B Co 0.6090(6) 0.2668(7) 0.5959(4) 0.0206(9) Uani 0.129(3) 1 d . U P A 2
O1 O 0.28194(9) 0.18995(8) 0.89158(4) 0.0232(2) Uani 1 1 d . U . . .
O2 O 0.39255(9) 0.25670(7) 0.79388(4) 0.0210(2) Uani 1 1 d . U . . .
O3 O 0.23163(9) 0.43840(8) 0.84345(4) 0.0250(2) Uani 1 1 d . U . . .
O4 O 0.35722(10) 0.47909(8) 0.76442(5) 0.0283(2) Uani 1 1 d . U . . .
O5 O 0.51747(9) 0.33118(9) 0.87915(4) 0.0259(2) Uani 1 1 d . U . . .
O6 O 0.60729(10) 0.35485(8) 0.78858(4) 0.0264(2) Uani 1 1 d . U . . .
O7 O 0.60964(9) 0.23907(7) 0.68976(4) 0.0227(2) Uani 1 1 d . U . . .
O8 O 0.74064(9) 0.13712(8) 0.60642(4) 0.0228(2) Uani 1 1 d . U . . .
O9 O 0.36000(10) 0.33861(8) 0.67848(5) 0.0274(2) Uani 1 1 d . U . . .
O10 O 0.45795(10) 0.26955(9) 0.59757(5) 0.0292(2) Uani 1 1 d . U . . .
O11 O 0.57353(10) 0.46470(8) 0.68379(5) 0.0267(2) Uani 1 1 d . U . . .
O12 O 0.69135(10) 0.40372(8) 0.60523(5) 0.0280(2) Uani 1 1 d . U . . .
N1 N 0.28397(12) 0.37554(10) 0.96259(5) 0.0263(3) Uani 1 1 d . U . . .
N2A N 0.68768(18) 0.28727(14) 0.50567(7) 0.0240(4) Uani 0.871(3) 1 d . U P A 1
N2B N 0.6414(11) 0.2762(10) 0.5013(5) 0.019(2) Uani 0.129(3) 1 d . U P A 2
C1 C 0.17013(16) 0.33245(15) 0.98943(8) 0.0380(4) Uani 1 1 d . U . . .
H1A H 0.1470 0.3560 1.0286 0.046 Uiso 1 1 calc R . . . .
H1B H 0.1899 0.2559 0.9926 0.046 Uiso 1 1 calc R . . . .
C2 C 0.06097(17) 0.36091(17) 0.95907(9) 0.0451(5) Uani 1 1 d . U . . .
H2A H 0.0830 0.3409 0.9196 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.0342 0.4359 0.9593 0.068 Uiso 1 1 calc GR . . . .
H2C H -0.0058 0.3246 0.9785 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.38114(16) 0.33846(14) 0.99913(7) 0.0348(4) Uani 1 1 d . U . . .
H3A H 0.3496 0.3594 1.0384 0.042 Uiso 1 1 calc R . . . .
H3B H 0.4528 0.3741 0.9848 0.042 Uiso 1 1 calc R . . . .
C4 C 0.42402(17) 0.22320(14) 1.00179(8) 0.0375(4) Uani 1 1 d . U . . .
H4A H 0.4552 0.2011 0.9632 0.056 Uiso 1 1 calc GR . . . .
H4B H 0.3553 0.1868 1.0184 0.056 Uiso 1 1 calc GR . . . .
H4C H 0.4894 0.2068 1.0255 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.25660(17) 0.49105(13) 0.96238(8) 0.0369(4) Uani 1 1 d . U . . .
H5A H 0.2333 0.5108 1.0023 0.044 Uiso 1 1 calc R . . . .
H5B H 0.1850 0.5149 0.9425 0.044 Uiso 1 1 calc R . . . .
C6 C 0.36190(18) 0.54773(14) 0.93409(9) 0.0404(4) Uani 1 1 d . U . . .
H6A H 0.3879 0.5270 0.8949 0.061 Uiso 1 1 calc GR . . . .
H6B H 0.4309 0.5300 0.9556 0.061 Uiso 1 1 calc GR . . . .
H6C H 0.3346 0.6227 0.9336 0.061 Uiso 1 1 calc GR . . . .
C7A C 0.80130(19) 0.33653(15) 0.48984(8) 0.0282(4) Uani 0.871(3) 1 d . U P A 1
H7AA H 0.7822 0.4095 0.5002 0.034 Uiso 0.871(3) 1 calc R . P A 1
H7AB H 0.8252 0.3370 0.4480 0.034 Uiso 0.871(3) 1 calc R . P A 1
C7B C 0.7746(10) 0.2343(10) 0.4797(5) 0.023(2) Uani 0.129(3) 1 d . U P A 2
H7BA H 0.7869 0.2369 0.4376 0.028 Uiso 0.129(3) 1 calc R . P A 2
H7BB H 0.7922 0.1609 0.4938 0.028 Uiso 0.129(3) 1 calc R . P A 2
C8A C 0.9099(2) 0.28382(16) 0.51779(10) 0.0310(4) Uani 0.871(3) 1 d . U P A 1
H8AA H 0.9317 0.2121 0.5068 0.046 Uiso 0.871(3) 1 calc GR . P A 1
H8AB H 0.8882 0.2843 0.5593 0.046 Uiso 0.871(3) 1 calc GR . P A 1
H8AC H 0.9799 0.3211 0.5053 0.046 Uiso 0.871(3) 1 calc GR . P A 1
C8B C 0.8642(12) 0.2946(10) 0.4988(6) 0.022(3) Uani 0.129(3) 1 d . U P A 2
H8BA H 0.8593 0.3633 0.4786 0.033 Uiso 0.129(3) 1 calc GR . P A 2
H8BB H 0.9476 0.2573 0.4901 0.033 Uiso 0.129(3) 1 calc GR . P A 2
H8BC H 0.8438 0.3023 0.5399 0.033 Uiso 0.129(3) 1 calc GR . P A 2
C9A C 0.5842(3) 0.3594(2) 0.48402(13) 0.0321(6) Uani 0.871(3) 1 d . U P A 1
H9AA H 0.5767 0.4264 0.5015 0.038 Uiso 0.871(3) 1 calc R . P A 1
H9AB H 0.5074 0.3304 0.4977 0.038 Uiso 0.871(3) 1 calc R . P A 1
C9B C 0.607(2) 0.3876(15) 0.4827(11) 0.032(4) Uani 0.129(3) 1 d . U P A 2
H9BA H 0.6571 0.4296 0.4996 0.038 Uiso 0.129(3) 1 calc R . P A 2
H9BB H 0.5202 0.4101 0.4978 0.038 Uiso 0.129(3) 1 calc R . P A 2
C10A C 0.5936(3) 0.3811(3) 0.41972(13) 0.0464(8) Uani 0.871(3) 1 d . U P A 1
H10A H 0.5943 0.3166 0.4017 0.070 Uiso 0.871(3) 1 calc GR . P A 1
H10B H 0.6695 0.4095 0.4051 0.070 Uiso 0.871(3) 1 calc GR . P A 1
H10C H 0.5232 0.4314 0.4109 0.070 Uiso 0.871(3) 1 calc GR . P A 1
C10B C 0.627(2) 0.410(2) 0.4151(11) 0.045(5) Uani 0.129(3) 1 d . U P A 2
H10D H 0.5866 0.3629 0.3976 0.067 Uiso 0.129(3) 1 calc GR . P A 2
H10E H 0.7152 0.3995 0.4005 0.067 Uiso 0.129(3) 1 calc GR . P A 2
H10F H 0.5924 0.4819 0.4057 0.067 Uiso 0.129(3) 1 calc GR . P A 2
C11A C 0.70873(18) 0.18431(14) 0.48039(8) 0.0293(5) Uani 0.871(3) 1 d . U P A 1
H11A H 0.7777 0.1402 0.4960 0.035 Uiso 0.871(3) 1 calc R . P A 1
H11B H 0.7332 0.1945 0.4387 0.035 Uiso 0.871(3) 1 calc R . P A 1
C11B C 0.5593(12) 0.2127(9) 0.4804(5) 0.026(3) Uani 0.129(3) 1 d . U P A 2
H11C H 0.5790 0.2132 0.4383 0.031 Uiso 0.129(3) 1 calc R . P A 2
H11D H 0.4736 0.2470 0.4897 0.031 Uiso 0.129(3) 1 calc R . P A 2
C12A C 0.5979(3) 0.1276(2) 0.49154(12) 0.0374(6) Uani 0.871(3) 1 d . U P A 1
H12A H 0.5329 0.1658 0.4715 0.056 Uiso 0.871(3) 1 calc GR . P A 1
H12B H 0.5683 0.1225 0.5326 0.056 Uiso 0.871(3) 1 calc GR . P A 1
H12C H 0.6213 0.0578 0.4777 0.056 Uiso 0.871(3) 1 calc GR . P A 1
C12B C 0.567(2) 0.0991(14) 0.5043(9) 0.041(5) Uani 0.129(3) 1 d . U P A 2
H12D H 0.6433 0.0591 0.4870 0.062 Uiso 0.129(3) 1 calc GR . P A 2
H12E H 0.4969 0.0698 0.4955 0.062 Uiso 0.129(3) 1 calc GR . P A 2
H12F H 0.5641 0.0962 0.5457 0.062 Uiso 0.129(3) 1 calc GR . P A 2
C13 C 0.29720(13) 0.12961(11) 0.85029(6) 0.0209(3) Uani 1 1 d . U . . .
C14 C 0.35902(13) 0.16668(11) 0.79528(6) 0.0200(3) Uani 1 1 d . U . . .
C15 C 0.38236(13) 0.10358(11) 0.74834(6) 0.0221(3) Uani 1 1 d . U . . .
H15 H 0.4215 0.1284 0.7125 0.027 Uiso 1 1 calc R . . . .
C16 C 0.34860(14) 0.00670(11) 0.75458(7) 0.0249(3) Uani 1 1 d . U . . .
C17 C 0.28516(14) -0.02775(11) 0.80875(7) 0.0265(3) Uani 1 1 d . U . . .
H17 H 0.2605 -0.0944 0.8120 0.032 Uiso 1 1 calc R . . . .
C18 C 0.25797(14) 0.02919(11) 0.85591(7) 0.0245(3) Uani 1 1 d . U . . .
C19 C 0.37251(16) -0.06592(12) 0.70586(7) 0.0310(3) Uani 1 1 d . U . . .
C20 C 0.45411(18) -0.02367(15) 0.65367(8) 0.0412(4) Uani 1 1 d . U . . .
H20A H 0.4135 0.0436 0.6399 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.4680 -0.0723 0.6235 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.5329 -0.0154 0.6644 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.24956(18) -0.07840(16) 0.68880(9) 0.0442(5) Uani 1 1 d . U . . .
H21A H 0.1976 -0.1063 0.7218 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.2637 -0.1261 0.6581 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.2088 -0.0108 0.6755 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.4384(2) -0.17245(14) 0.72474(9) 0.0469(5) Uani 1 1 d . U . . .
H22A H 0.5204 -0.1655 0.7320 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.4453 -0.2203 0.6946 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.3914 -0.1995 0.7597 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.18607(16) -0.00733(12) 0.91254(7) 0.0314(4) Uani 1 1 d . U . . .
C24 C 0.15110(19) -0.11568(13) 0.90946(9) 0.0431(5) Uani 1 1 d . U . . .
H24A H 0.0989 -0.1132 0.8799 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.1065 -0.1372 0.9464 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.2256 -0.1655 0.9002 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.06717(16) 0.06952(14) 0.92514(8) 0.0390(4) Uani 1 1 d . U . . .
H25A H 0.0874 0.1377 0.9307 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.0172 0.0447 0.9598 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.0212 0.0752 0.8930 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.26293(18) -0.01351(15) 0.96069(8) 0.0409(4) Uani 1 1 d . U . . .
H26A H 0.3396 -0.0608 0.9513 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.2170 -0.0393 0.9962 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.2814 0.0556 0.9654 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.25709(13) 0.49073(11) 0.79657(6) 0.0209(3) Uani 1 1 d . U . . .
C28 C 0.15625(14) 0.57745(12) 0.78072(7) 0.0288(3) Uani 1 1 d . U . . .
C29A C 0.0779(18) 0.5450(16) 0.7438(10) 0.059(5) Uani 0.117(3) 1 d . U P B 2
H29A H 0.1292 0.5130 0.7107 0.088 Uiso 0.117(3) 1 calc GR . P B 2
H29B H 0.0234 0.6056 0.7308 0.088 Uiso 0.117(3) 1 calc GR . P B 2
H29C H 0.0288 0.4948 0.7651 0.088 Uiso 0.117(3) 1 calc GR . P B 2
C29B C 0.0347(2) 0.5373(2) 0.79095(14) 0.0573(8) Uani 0.883(3) 1 d . U P B 1
H29D H 0.0382 0.4807 0.7661 0.086 Uiso 0.883(3) 1 calc GR . P B 1
H29E H -0.0304 0.5934 0.7825 0.086 Uiso 0.883(3) 1 calc GR . P B 1
H29F H 0.0174 0.5115 0.8309 0.086 Uiso 0.883(3) 1 calc GR . P B 1
C30A C 0.2070(16) 0.6746(12) 0.7612(9) 0.049(4) Uani 0.117(3) 1 d . U P B 2
H30A H 0.2425 0.6977 0.7921 0.074 Uiso 0.117(3) 1 calc GR . P B 2
H30B H 0.1414 0.7283 0.7506 0.074 Uiso 0.117(3) 1 calc GR . P B 2
H30C H 0.2708 0.6620 0.7281 0.074 Uiso 0.117(3) 1 calc GR . P B 2
C30B C 0.1865(2) 0.61421(17) 0.71765(9) 0.0440(6) Uani 0.883(3) 1 d . U P B 1
H30D H 0.2661 0.6389 0.7111 0.066 Uiso 0.883(3) 1 calc GR . P B 1
H30E H 0.1230 0.6707 0.7079 0.066 Uiso 0.883(3) 1 calc GR . P B 1
H30F H 0.1896 0.5564 0.6937 0.066 Uiso 0.883(3) 1 calc GR . P B 1
C31A C 0.0578(16) 0.6124(13) 0.8425(8) 0.046(4) Uani 0.117(3) 1 d . U P B 2
H31A H 0.0234 0.5516 0.8611 0.069 Uiso 0.117(3) 1 calc GR . P B 2
H31B H -0.0087 0.6661 0.8327 0.069 Uiso 0.117(3) 1 calc GR . P B 2
H31C H 0.1032 0.6393 0.8684 0.069 Uiso 0.117(3) 1 calc GR . P B 2
C31B C 0.1537(2) 0.66698(16) 0.81804(11) 0.0498(7) Uani 0.883(3) 1 d . U P B 1
H31D H 0.1258 0.6459 0.8579 0.075 Uiso 0.883(3) 1 calc GR . P B 1
H31E H 0.0973 0.7269 0.8057 0.075 Uiso 0.883(3) 1 calc GR . P B 1
H31F H 0.2362 0.6856 0.8145 0.075 Uiso 0.883(3) 1 calc GR . P B 1
C32 C 0.60910(13) 0.34247(11) 0.84082(6) 0.0219(3) Uani 1 1 d . U . . .
C33 C 0.73137(14) 0.34568(13) 0.86211(7) 0.0295(3) Uani 1 1 d . U . . .
C34 C 0.73869(18) 0.46123(16) 0.86531(9) 0.0457(5) Uani 1 1 d . U . . .
H34A H 0.7390 0.4962 0.8272 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.8141 0.4683 0.8797 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.6676 0.4928 0.8911 0.069 Uiso 1 1 calc GR . . . .
C35 C 0.83867(16) 0.29727(17) 0.82001(9) 0.0441(5) Uani 1 1 d . U . . .
H35A H 0.8333 0.2238 0.8179 0.066 Uiso 1 1 calc GR . . . .
H35B H 0.9159 0.3038 0.8329 0.066 Uiso 1 1 calc GR . . . .
H35C H 0.8357 0.3331 0.7823 0.066 Uiso 1 1 calc GR . . . .
C36 C 0.73489(18) 0.29096(19) 0.92123(9) 0.0501(5) Uani 1 1 d . U . . .
H36A H 0.6686 0.3253 0.9484 0.075 Uiso 1 1 calc GR . . . .
H36B H 0.8140 0.2940 0.9333 0.075 Uiso 1 1 calc GR . . . .
H36C H 0.7243 0.2184 0.9200 0.075 Uiso 1 1 calc GR . . . .
C37 C 0.67031(13) 0.15092(10) 0.70401(6) 0.0197(3) Uani 1 1 d . U . . .
C38 C 0.74325(13) 0.09398(10) 0.65695(6) 0.0199(3) Uani 1 1 d . U . . .
C39 C 0.81164(13) -0.00622(11) 0.66891(6) 0.0211(3) Uani 1 1 d . U . . .
C40 C 0.79958(14) -0.04425(11) 0.72477(7) 0.0244(3) Uani 1 1 d . U . . .
H40 H 0.8435 -0.1106 0.7332 0.029 Uiso 1 1 calc R . . . .
C41 C 0.72547(14) 0.00901(11) 0.77124(6) 0.0231(3) Uani 1 1 d . U . . .
C42 C 0.66444(13) 0.10647(11) 0.76067(6) 0.0220(3) Uani 1 1 d . U . . .
H42 H 0.6182 0.1442 0.7913 0.026 Uiso 1 1 calc R . . . .
C43 C 0.89059(14) -0.06581(11) 0.62014(7) 0.0251(3) Uani 1 1 d . U . . .
C44 C 0.80831(16) -0.09037(13) 0.57882(8) 0.0331(4) Uani 1 1 d . U . . .
H44A H 0.7484 -0.1328 0.5992 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.8588 -0.1284 0.5476 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.7652 -0.0256 0.5633 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.95980(15) -0.16858(12) 0.64226(8) 0.0334(4) Uani 1 1 d . U . . .
H45A H 1.0109 -0.1547 0.6697 0.050 Uiso 1 1 calc GR . . . .
H45B H 1.0119 -0.2033 0.6102 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.9008 -0.2133 0.6610 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.98655(15) -0.00071(13) 0.58845(8) 0.0327(4) Uani 1 1 d . U . . .
H46A H 0.9449 0.0644 0.5726 0.049 Uiso 1 1 calc GR . . . .
H46B H 1.0371 -0.0394 0.5575 0.049 Uiso 1 1 calc GR . . . .
H46C H 1.0388 0.0144 0.6151 0.049 Uiso 1 1 calc GR . . . .
C47 C 0.71751(16) -0.04534(12) 0.83124(7) 0.0290(3) Uani 1 1 d . U . . .
C48 C 0.84433(19) -0.06464(19) 0.84914(9) 0.0523(5) Uani 1 1 d . U . . .
H48A H 0.8396 -0.0987 0.8876 0.078 Uiso 1 1 calc GR . . . .
H48B H 0.8746 0.0016 0.8490 0.078 Uiso 1 1 calc GR . . . .
H48C H 0.9005 -0.1092 0.8224 0.078 Uiso 1 1 calc GR . . . .
C49 C 0.6710(2) -0.14903(15) 0.83060(8) 0.0541(6) Uani 1 1 d . U . . .
H49A H 0.6640 -0.1830 0.8691 0.081 Uiso 1 1 calc GR . . . .
H49B H 0.7288 -0.1936 0.8044 0.081 Uiso 1 1 calc GR . . . .
H49C H 0.5905 -0.1368 0.8179 0.081 Uiso 1 1 calc GR . . . .
C50 C 0.6297(2) 0.01916(15) 0.87529(8) 0.0446(5) Uani 1 1 d . U . . .
H50A H 0.5469 0.0295 0.8652 0.067 Uiso 1 1 calc GR . . . .
H50B H 0.6566 0.0866 0.8759 0.067 Uiso 1 1 calc GR . . . .
H50C H 0.6293 -0.0172 0.9131 0.067 Uiso 1 1 calc GR . . . .
C51 C 0.36208(14) 0.29980(11) 0.63216(6) 0.0240(3) Uani 1 1 d . U . . .
C52 C 0.23842(15) 0.29227(13) 0.61354(7) 0.0299(3) Uani 1 1 d . U . . .
C53 C 0.25099(19) 0.21166(16) 0.56909(9) 0.0462(5) Uani 1 1 d . U . . .
H53A H 0.3086 0.2301 0.5356 0.069 Uiso 1 1 calc GR . . . .
H53B H 0.1708 0.2103 0.5578 0.069 Uiso 1 1 calc GR . . . .
H53C H 0.2817 0.1431 0.5855 0.069 Uiso 1 1 calc GR . . . .
C54 C 0.19541(18) 0.39972(14) 0.58566(9) 0.0418(4) Uani 1 1 d . U . . .
H54A H 0.1862 0.4523 0.6135 0.063 Uiso 1 1 calc GR . . . .
H54B H 0.1165 0.3994 0.5728 0.063 Uiso 1 1 calc GR . . . .
H54C H 0.2562 0.4158 0.5529 0.063 Uiso 1 1 calc GR . . . .
C55 C 0.14542(16) 0.26688(16) 0.66533(8) 0.0422(4) Uani 1 1 d . U . . .
H55A H 0.1742 0.1990 0.6831 0.063 Uiso 1 1 calc GR . . . .
H55B H 0.0661 0.2655 0.6532 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.1364 0.3199 0.6929 0.063 Uiso 1 1 calc GR . . . .
C56 C 0.66305(13) 0.46613(11) 0.64521(6) 0.0226(3) Uani 1 1 d . U . . .
C57 C 0.74659(15) 0.54823(12) 0.64431(7) 0.0293(3) Uani 1 1 d . U . . .
C58A C 0.7253(9) 0.6256(5) 0.5940(3) 0.066(2) Uani 0.507(10) 1 d . U P C 2
H58A H 0.7387 0.5887 0.5589 0.098 Uiso 0.507(10) 1 calc GR . P C 2
H58B H 0.7825 0.6760 0.5905 0.098 Uiso 0.507(10) 1 calc GR . P C 2
H58C H 0.6410 0.6619 0.6002 0.098 Uiso 0.507(10) 1 calc GR . P C 2
C58B C 0.7940(8) 0.5852(6) 0.5827(2) 0.0558(17) Uani 0.493(10) 1 d . U P C 1
H58D H 0.8414 0.5263 0.5624 0.084 Uiso 0.493(10) 1 calc GR . P C 1
H58E H 0.8463 0.6383 0.5832 0.084 Uiso 0.493(10) 1 calc GR . P C 1
H58F H 0.7243 0.6145 0.5631 0.084 Uiso 0.493(10) 1 calc GR . P C 1
C59A C 0.8780(5) 0.4970(6) 0.6394(5) 0.069(2) Uani 0.507(10) 1 d . U P C 2
H59A H 0.8860 0.4407 0.6691 0.104 Uiso 0.507(10) 1 calc GR . P C 2
H59B H 0.9302 0.5481 0.6440 0.104 Uiso 0.507(10) 1 calc GR . P C 2
H59C H 0.9034 0.4687 0.6018 0.104 Uiso 0.507(10) 1 calc GR . P C 2
C59B C 0.8566(6) 0.4934(6) 0.6719(4) 0.0589(18) Uani 0.493(10) 1 d . U P C 1
H59D H 0.8289 0.4731 0.7119 0.088 Uiso 0.493(10) 1 calc GR . P C 1
H59E H 0.9171 0.5406 0.6698 0.088 Uiso 0.493(10) 1 calc GR . P C 1
H59F H 0.8939 0.4316 0.6515 0.088 Uiso 0.493(10) 1 calc GR . P C 1
C60A C 0.7131(6) 0.6055(5) 0.6999(2) 0.0429(13) Uani 0.507(10) 1 d . U P C 2
H60A H 0.6262 0.6356 0.7046 0.064 Uiso 0.507(10) 1 calc GR . P C 2
H60B H 0.7633 0.6609 0.6981 0.064 Uiso 0.507(10) 1 calc GR . P C 2
H60C H 0.7285 0.5566 0.7324 0.064 Uiso 0.507(10) 1 calc GR . P C 2
C60B C 0.6803(6) 0.6396(5) 0.6763(4) 0.059(2) Uani 0.493(10) 1 d . U P C 1
H60D H 0.6123 0.6737 0.6569 0.089 Uiso 0.493(10) 1 calc GR . P C 1
H60E H 0.7372 0.6887 0.6777 0.089 Uiso 0.493(10) 1 calc GR . P C 1
H60F H 0.6483 0.6160 0.7152 0.089 Uiso 0.493(10) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9828(10) . ?
Co1 O2 2.1572(10) . ?
Co1 O3 1.9670(11) . ?
Co1 O5 1.9751(11) . ?
Co1 N1 2.2070(13) . ?
Co2 O2 2.1083(10) . ?
Co2 O4 2.0752(10) . ?
Co2 O6 2.0749(11) . ?
Co2 O7 2.1199(10) . ?
Co2 O9 2.0783(11) . ?
Co2 O11 2.0512(10) . ?
Co3A O7 2.1579(16) . ?
Co3A O8 1.9760(15) . ?
Co3A O10 2.0080(14) . ?
Co3A O12 1.9363(15) . ?
Co3A N2A 2.196(2) . ?
Co3B O7 2.235(8) . ?
Co3B O8 2.088(8) . ?
Co3B O10 1.677(7) . ?
Co3B O12 2.186(7) . ?
Co3B N2B 2.219(14) . ?
O1 C13 1.2886(17) . ?
O2 C14 1.2895(17) . ?
O3 C27 1.2739(18) . ?
O4 C27 1.2457(17) . ?
O5 C32 1.2757(17) . ?
O6 C32 1.2437(18) . ?
O7 C37 1.2895(16) . ?
O8 C38 1.2866(17) . ?
O9 C51 1.2501(18) . ?
O10 C51 1.2731(18) . ?
O11 C56 1.2460(17) . ?
O12 C56 1.2775(18) . ?
N1 C1 1.500(2) . ?
N1 C3 1.495(2) . ?
N1 C5 1.495(2) . ?
N2A C7A 1.496(3) . ?
N2A C9A 1.501(4) . ?
N2A C11A 1.494(3) . ?
N2B C7B 1.524(17) . ?
N2B C9B 1.49(2) . ?
N2B C11B 1.499(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.498(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.518(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.515(18) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.523(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.60(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.520(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.54(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.461(2) . ?
C13 C18 1.441(2) . ?
C14 C15 1.4145(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(2) . ?
C16 C17 1.441(2) . ?
C16 C19 1.528(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.369(2) . ?
C18 C23 1.534(2) . ?
C19 C20 1.536(3) . ?
C19 C21 1.532(2) . ?
C19 C22 1.536(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.542(2) . ?
C23 C25 1.538(2) . ?
C23 C26 1.530(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(2) . ?
C28 C29A 1.47(2) . ?
C28 C29B 1.511(3) . ?
C28 C30A 1.484(17) . ?
C28 C30B 1.538(3) . ?
C28 C31A 1.737(16) . ?
C28 C31B 1.527(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.541(2) . ?
C33 C34 1.538(3) . ?
C33 C35 1.525(2) . ?
C33 C36 1.526(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.4611(19) . ?
C37 C42 1.4178(19) . ?
C38 C39 1.4392(19) . ?
C39 C40 1.373(2) . ?
C39 C43 1.531(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.433(2) . ?
C41 C42 1.371(2) . ?
C41 C47 1.535(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.537(2) . ?
C43 C45 1.537(2) . ?
C43 C46 1.538(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.522(3) . ?
C47 C49 1.532(3) . ?
C47 C50 1.528(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(2) . ?
C52 C53 1.535(2) . ?
C52 C54 1.541(2) . ?
C52 C55 1.529(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.530(2) . ?
C57 C58A 1.524(5) . ?
C57 C58B 1.542(5) . ?
C57 C59A 1.505(6) . ?
C57 C59B 1.534(6) . ?
C57 C60A 1.544(5) . ?
C57 C60B 1.502(5) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.74(4) . . ?
O1 Co1 N1 94.74(5) . . ?
O2 Co1 N1 172.48(4) . . ?
O3 Co1 O1 115.74(5) . . ?
O3 Co1 O2 91.41(4) . . ?
O3 Co1 O5 124.19(5) . . ?
O3 Co1 N1 92.00(5) . . ?
O5 Co1 O1 119.24(5) . . ?
O5 Co1 O2 91.18(4) . . ?
O5 Co1 N1 92.44(5) . . ?
O2 Co2 O7 97.28(4) . . ?
O4 Co2 O2 88.33(4) . . ?
O4 Co2 O6 97.21(5) . . ?
O4 Co2 O7 172.80(4) . . ?
O4 Co2 O9 87.18(4) . . ?
O6 Co2 O2 87.03(4) . . ?
O6 Co2 O7 87.64(4) . . ?
O6 Co2 O9 173.55(4) . . ?
O9 Co2 O2 88.39(4) . . ?
O9 Co2 O7 88.45(4) . . ?
O11 Co2 O2 170.84(4) . . ?
O11 Co2 O4 86.47(4) . . ?
O11 Co2 O6 86.15(4) . . ?
O11 Co2 O7 88.55(4) . . ?
O11 Co2 O9 98.88(5) . . ?
O7 Co3A N2A 171.01(8) . . ?
O8 Co3A O7 77.87(6) . . ?
O8 Co3A O10 116.16(7) . . ?
O8 Co3A N2A 93.34(7) . . ?
O10 Co3A O7 90.00(6) . . ?
O10 Co3A N2A 95.68(7) . . ?
O12 Co3A O7 92.80(6) . . ?
O12 Co3A O8 123.45(6) . . ?
O12 Co3A O10 119.52(8) . . ?
O12 Co3A N2A 90.46(8) . . ?
O8 Co3B O7 73.9(3) . . ?
O8 Co3B O12 107.4(3) . . ?
O8 Co3B N2B 96.1(5) . . ?
O10 Co3B O7 96.8(4) . . ?
O10 Co3B O8 127.5(4) . . ?
O10 Co3B O12 123.2(5) . . ?
O10 Co3B N2B 91.8(4) . . ?
O12 Co3B O7 84.4(3) . . ?
O12 Co3B N2B 95.9(4) . . ?
N2B Co3B O7 169.5(5) . . ?
C13 O1 Co1 117.51(9) . . ?
Co2 O2 Co1 111.17(4) . . ?
C14 O2 Co1 112.20(9) . . ?
C14 O2 Co2 136.63(9) . . ?
C27 O3 Co1 125.02(9) . . ?
C27 O4 Co2 136.80(10) . . ?
C32 O5 Co1 132.44(10) . . ?
C32 O6 Co2 137.99(10) . . ?
Co2 O7 Co3A 111.71(5) . . ?
Co2 O7 Co3B 109.2(2) . . ?
C37 O7 Co2 136.24(9) . . ?
C37 O7 Co3A 111.96(9) . . ?
C37 O7 Co3B 113.5(2) . . ?
C38 O8 Co3A 117.59(9) . . ?
C38 O8 Co3B 117.9(3) . . ?
C51 O9 Co2 138.09(10) . . ?
C51 O10 Co3A 132.15(11) . . ?
C51 O10 Co3B 135.2(3) . . ?
C56 O11 Co2 137.52(10) . . ?
C56 O12 Co3A 129.98(10) . . ?
C56 O12 Co3B 127.8(2) . . ?
C1 N1 Co1 110.65(10) . . ?
C1 N1 C5 108.03(13) . . ?
C3 N1 Co1 110.64(9) . . ?
C3 N1 C1 107.87(14) . . ?
C3 N1 C5 108.58(13) . . ?
C5 N1 Co1 110.96(10) . . ?
C7A N2A Co3A 110.67(13) . . ?
C7A N2A C9A 107.84(18) . . ?
C9A N2A Co3A 105.52(15) . . ?
C11A N2A Co3A 111.68(13) . . ?
C11A N2A C7A 108.85(16) . . ?
C11A N2A C9A 112.2(2) . . ?
C7B N2B Co3B 110.0(8) . . ?
C7B N2B C9B 112.6(14) . . ?
C7B N2B C11B 109.3(10) . . ?
C9B N2B Co3B 106.3(12) . . ?
C11B N2B Co3B 109.0(8) . . ?
C11B N2B C9B 109.4(13) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 C2 116.26(16) . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
N1 C3 C4 115.45(15) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
N1 C5 C6 114.85(14) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.84(16) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 109.0 . . ?
N2B C7B H7BB 109.0 . . ?
N2B C7B C8B 112.8(10) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.1 . . ?
N2A C9A H9AB 108.1 . . ?
N2A C9A C10A 117.0(3) . . ?
H9AA C9A H9AB 107.3 . . ?
C10A C9A H9AA 108.1 . . ?
C10A C9A H9AB 108.1 . . ?
N2B C9B H9BA 108.8 . . ?
N2B C9B H9BB 108.8 . . ?
N2B C9B C10B 113.6(19) . . ?
H9BA C9B H9BB 107.7 . . ?
C10B C9B H9BA 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
N2A C11A C12A 114.16(17) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
N2B C11B H11C 108.2 . . ?
N2B C11B H11D 108.2 . . ?
N2B C11B C12B 116.2(12) . . ?
H11C C11B H11D 107.4 . . ?
C12B C11B H11C 108.2 . . ?
C12B C11B H11D 108.2 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.90(12) . . ?
O1 C13 C18 123.72(13) . . ?
C18 C13 C14 119.38(13) . . ?
O2 C14 C13 115.64(12) . . ?
O2 C14 C15 124.10(13) . . ?
C15 C14 C13 120.22(12) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.03(14) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.03(13) . . ?
C15 C16 C19 122.70(14) . . ?
C17 C16 C19 118.24(13) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.36(14) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.57(13) . . ?
C17 C18 C13 116.92(14) . . ?
C17 C18 C23 123.48(14) . . ?
C16 C19 C20 111.69(13) . . ?
C16 C19 C21 108.77(14) . . ?
C16 C19 C22 110.37(14) . . ?
C20 C19 C21 109.13(16) . . ?
C20 C19 C22 107.40(15) . . ?
C21 C19 C22 109.45(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.48(14) . . ?
C18 C23 C25 108.33(13) . . ?
C18 C23 C26 110.45(14) . . ?
C24 C23 C25 108.15(14) . . ?
C24 C23 C26 107.80(15) . . ?
C25 C23 C26 110.62(15) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.06(12) . . ?
O4 C27 O3 125.30(13) . . ?
O4 C27 C28 118.60(13) . . ?
C27 C28 C30B 109.67(14) . . ?
C27 C28 C31A 108.7(6) . . ?
C29A C28 C27 113.4(7) . . ?
C29A C28 C30A 115.6(13) . . ?
C29A C28 C31A 104.9(11) . . ?
C29B C28 C27 109.40(14) . . ?
C29B C28 C30B 109.86(19) . . ?
C29B C28 C31B 111.00(19) . . ?
C30A C28 C27 111.0(6) . . ?
C30A C28 C31A 102.2(10) . . ?
C31B C28 C27 107.43(15) . . ?
C31B C28 C30B 109.43(16) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.23(13) . . ?
O6 C32 O5 126.03(14) . . ?
O6 C32 C33 117.68(13) . . ?
C34 C33 C32 105.61(14) . . ?
C35 C33 C32 110.39(14) . . ?
C35 C33 C34 109.72(15) . . ?
C35 C33 C36 110.12(16) . . ?
C36 C33 C32 111.67(13) . . ?
C36 C33 C34 109.22(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.64(12) . . ?
O7 C37 C42 124.08(12) . . ?
C42 C37 C38 120.19(12) . . ?
O8 C38 C37 116.92(12) . . ?
O8 C38 C39 123.74(12) . . ?
C39 C38 C37 119.33(13) . . ?
C38 C39 C43 119.91(13) . . ?
C40 C39 C38 116.75(13) . . ?
C40 C39 C43 123.33(13) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.68(13) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.64(13) . . ?
C42 C41 C40 119.01(13) . . ?
C42 C41 C47 122.34(13) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 119.93(13) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 109.48(12) . . ?
C39 C43 C45 111.59(13) . . ?
C39 C43 C46 109.86(12) . . ?
C44 C43 C46 110.04(14) . . ?
C45 C43 C44 108.22(13) . . ?
C45 C43 C46 107.62(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C49 109.38(14) . . ?
C48 C47 C41 109.17(14) . . ?
C48 C47 C49 109.47(16) . . ?
C48 C47 C50 108.69(16) . . ?
C50 C47 C41 112.13(13) . . ?
C50 C47 C49 107.96(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.66(15) . . ?
O9 C51 C52 117.69(14) . . ?
O10 C51 C52 116.58(14) . . ?
C51 C52 C54 105.90(14) . . ?
C53 C52 C51 112.08(14) . . ?
C53 C52 C54 108.23(15) . . ?
C55 C52 C51 110.26(14) . . ?
C55 C52 C53 110.20(16) . . ?
C55 C52 C54 110.06(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.86(14) . . ?
O11 C56 C57 118.89(13) . . ?
O12 C56 C57 116.25(13) . . ?
C56 C57 C58B 111.1(3) . . ?
C56 C57 C60A 109.9(2) . . ?
C58A C57 C56 107.7(3) . . ?
C58A C57 C60A 109.0(3) . . ?
C59A C57 C56 109.6(3) . . ?
C59A C57 C58A 111.6(4) . . ?
C59A C57 C60A 109.0(4) . . ?
C59B C57 C56 105.4(3) . . ?
C59B C57 C58B 108.3(3) . . ?
C60B C57 C56 110.9(2) . . ?
C60B C57 C58B 109.4(3) . . ?
C60B C57 C59B 111.8(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_150K
_database_code_depnum_ccdc_archive 'CCDC 1481090'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1939(5)
_cell_length_b                   13.1136(6)
_cell_length_c                   23.7996(8)
_cell_angle_alpha                84.866(3)
_cell_angle_beta                 80.750(3)
_cell_angle_gamma                80.803(4)
_cell_volume                     3396.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21311
_cell_measurement_temperature    150.1(3)
_cell_measurement_theta_max      32.0200
_cell_measurement_theta_min      2.6050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.912
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0385699000
_diffrn_orient_matrix_UB_12      -0.0260889000
_diffrn_orient_matrix_UB_13      -0.0127325000
_diffrn_orient_matrix_UB_21      -0.0450249000
_diffrn_orient_matrix_UB_22      0.0447548000
_diffrn_orient_matrix_UB_23      0.0013042000
_diffrn_orient_matrix_UB_31      0.0264387000
_diffrn_orient_matrix_UB_32      0.0182101000
_diffrn_orient_matrix_UB_33      -0.0274206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17676
_reflns_number_total             23410
_reflns_odcompleteness_completeness 92.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.84
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23410
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.243
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1184
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34457(2) 0.32445(2) 0.87498(2) 0.02132(5) Uani 1 1 d . U . . .
Co2 Co 0.48315(2) 0.35522(2) 0.73244(2) 0.02081(5) Uani 1 1 d . U . . .
Co3A Co 0.63670(10) 0.27276(12) 0.59857(6) 0.01964(14) Uani 0.857(3) 1 d . U P
A 1
Co3B Co 0.6109(6) 0.2661(7) 0.5968(4) 0.0219(9) Uani 0.143(3) 1 d . U P A 2
O1 O 0.28311(10) 0.18959(8) 0.89147(4) 0.0263(2) Uani 1 1 d . U . . .
O2 O 0.39308(9) 0.25629(7) 0.79383(4) 0.0235(2) Uani 1 1 d . U . . .
O3 O 0.23242(10) 0.43770(8) 0.84314(5) 0.0286(2) Uani 1 1 d . U . . .
O4 O 0.35763(10) 0.47828(8) 0.76437(5) 0.0316(2) Uani 1 1 d . U . . .
O5 O 0.51814(9) 0.33100(9) 0.87880(4) 0.0293(2) Uani 1 1 d . U . . .
O6 O 0.60760(10) 0.35455(9) 0.78848(4) 0.0298(2) Uani 1 1 d . U . . .
O7 O 0.60969(9) 0.23879(7) 0.68958(4) 0.0249(2) Uani 1 1 d . U . . .
O8 O 0.74049(9) 0.13691(7) 0.60644(4) 0.0253(2) Uani 1 1 d . U . . .
O9 O 0.36032(10) 0.33783(8) 0.67853(5) 0.0298(2) Uani 1 1 d . U . . .
O10 O 0.45788(10) 0.26950(9) 0.59759(5) 0.0321(2) Uani 1 1 d . U . . .
O11 O 0.57325(10) 0.46407(8) 0.68351(5) 0.0293(2) Uani 1 1 d . U . . .
O12 O 0.69101(10) 0.40307(8) 0.60530(5) 0.0313(2) Uani 1 1 d . U . . .
N1 N 0.28493(12) 0.37520(10) 0.96226(5) 0.0302(3) Uani 1 1 d . U . . .
N2A N 0.68772(19) 0.28717(15) 0.50577(8) 0.0271(4) Uani 0.857(3) 1 d . U P A 1
N2B N 0.6432(11) 0.2758(10) 0.5010(5) 0.023(2) Uani 0.143(3) 1 d . U P A 2
C1 C 0.17103(17) 0.33224(17) 0.98902(8) 0.0471(5) Uani 1 1 d . U . . .
H1A H 0.1907 0.2558 0.9921 0.057 Uiso 1 1 calc R . . . .
H1B H 0.1483 0.3554 1.0283 0.057 Uiso 1 1 calc R . . . .
C2 C 0.06231(18) 0.36062(18) 0.95911(10) 0.0545(5) Uani 1 1 d . U . . .
H2A H 0.0839 0.3409 0.9196 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.0355 0.4355 0.9594 0.082 Uiso 1 1 calc GR . . . .
H2C H -0.0041 0.3241 0.9786 0.082 Uiso 1 1 calc GR . . . .
C3 C 0.38133(18) 0.33826(15) 0.99892(8) 0.0433(4) Uani 1 1 d . U . . .
H3A H 0.3493 0.3588 1.0382 0.052 Uiso 1 1 calc R . . . .
H3B H 0.4526 0.3744 0.9848 0.052 Uiso 1 1 calc R . . . .
C4 C 0.42498(18) 0.22361(15) 1.00160(8) 0.0444(4) Uani 1 1 d . U . . .
H4A H 0.4562 0.2017 0.9630 0.067 Uiso 1 1 calc GR . . . .
H4B H 0.3567 0.1868 1.0183 0.067 Uiso 1 1 calc GR . . . .
H4C H 0.4905 0.2076 1.0252 0.067 Uiso 1 1 calc GR . . . .
C5 C 0.25696(18) 0.49026(14) 0.96211(8) 0.0445(4) Uani 1 1 d . U . . .
H5A H 0.2337 0.5099 1.0020 0.053 Uiso 1 1 calc R . . . .
H5B H 0.1854 0.5139 0.9421 0.053 Uiso 1 1 calc R . . . .
C6 C 0.36216(18) 0.54694(14) 0.93379(9) 0.0470(5) Uani 1 1 d . U . . .
H6A H 0.3908 0.5237 0.8953 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.4295 0.5319 0.9564 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.3338 0.6217 0.9315 0.071 Uiso 1 1 calc GR . . . .
C7A C 0.8016(2) 0.33611(16) 0.48986(8) 0.0318(4) Uani 0.857(3) 1 d . U P A 1
H7AA H 0.7828 0.4091 0.5001 0.038 Uiso 0.857(3) 1 calc R . P A 1
H7AB H 0.8255 0.3364 0.4480 0.038 Uiso 0.857(3) 1 calc R . P A 1
C7B C 0.7763(10) 0.2339(10) 0.4803(5) 0.033(3) Uani 0.143(3) 1 d . U P A 2
H7BA H 0.7939 0.1612 0.4955 0.040 Uiso 0.143(3) 1 calc R . P A 2
H7BB H 0.7891 0.2343 0.4382 0.040 Uiso 0.143(3) 1 calc R . P A 2
C8A C 0.9096(2) 0.28349(17) 0.51790(10) 0.0341(5) Uani 0.857(3) 1 d . U P A 1
H8AA H 0.9316 0.2120 0.5067 0.051 Uiso 0.857(3) 1 calc GR . P A 1
H8AB H 0.8876 0.2835 0.5595 0.051 Uiso 0.857(3) 1 calc GR . P A 1
H8AC H 0.9794 0.3209 0.5056 0.051 Uiso 0.857(3) 1 calc GR . P A 1
C8B C 0.8644(11) 0.2954(10) 0.4982(5) 0.027(2) Uani 0.143(3) 1 d . U P A 2
H8BA H 0.8609 0.3623 0.4762 0.040 Uiso 0.143(3) 1 calc GR . P A 2
H8BB H 0.9475 0.2573 0.4911 0.040 Uiso 0.143(3) 1 calc GR . P A 2
H8BC H 0.8422 0.3067 0.5389 0.040 Uiso 0.143(3) 1 calc GR . P A 2
C9A C 0.5847(3) 0.3592(2) 0.48421(15) 0.0353(7) Uani 0.857(3) 1 d . U P A 1
H9AA H 0.5772 0.4261 0.5017 0.042 Uiso 0.857(3) 1 calc R . P A 1
H9AB H 0.5079 0.3303 0.4979 0.042 Uiso 0.857(3) 1 calc R . P A 1
C9B C 0.608(2) 0.3871(15) 0.4825(11) 0.033(4) Uani 0.143(3) 1 d . U P A 2
H9BA H 0.6583 0.4291 0.4987 0.039 Uiso 0.143(3) 1 calc R . P A 2
H9BB H 0.5212 0.4089 0.4989 0.039 Uiso 0.143(3) 1 calc R . P A 2
C10A C 0.5946(5) 0.3809(4) 0.41980(18) 0.0535(11) Uani 0.857(3) 1 d . U P A 1
H10A H 0.5949 0.3164 0.4018 0.080 Uiso 0.857(3) 1 calc GR . P A 1
H10B H 0.6706 0.4088 0.4053 0.080 Uiso 0.857(3) 1 calc GR . P A 1
H10C H 0.5245 0.4313 0.4108 0.080 Uiso 0.857(3) 1 calc GR . P A 1
C10B C 0.622(3) 0.412(2) 0.4173(12) 0.051(6) Uani 0.143(3) 1 d . U P A 2
H10D H 0.5772 0.3667 0.4003 0.077 Uiso 0.143(3) 1 calc GR . P A 2
H10E H 0.7085 0.3998 0.4011 0.077 Uiso 0.143(3) 1 calc GR . P A 2
H10F H 0.5879 0.4842 0.4091 0.077 Uiso 0.143(3) 1 calc GR . P A 2
C11A C 0.70877(19) 0.18430(15) 0.48043(8) 0.0330(5) Uani 0.857(3) 1 d . U P A 1
H11A H 0.7776 0.1401 0.4961 0.040 Uiso 0.857(3) 1 calc R . P A 1
H11B H 0.7334 0.1946 0.4387 0.040 Uiso 0.857(3) 1 calc R . P A 1
C11B C 0.5599(11) 0.2123(8) 0.4811(4) 0.029(2) Uani 0.143(3) 1 d . U P A 2
H11C H 0.5762 0.2141 0.4389 0.034 Uiso 0.143(3) 1 calc R . P A 2
H11D H 0.4744 0.2453 0.4921 0.034 Uiso 0.143(3) 1 calc R . P A 2
C12A C 0.5983(3) 0.1278(2) 0.49142(13) 0.0426(7) Uani 0.857(3) 1 d . U P A 1
H12A H 0.5329 0.1667 0.4718 0.064 Uiso 0.857(3) 1 calc GR . P A 1
H12B H 0.5694 0.1216 0.5325 0.064 Uiso 0.857(3) 1 calc GR . P A 1
H12C H 0.6211 0.0586 0.4770 0.064 Uiso 0.857(3) 1 calc GR . P A 1
C12B C 0.571(2) 0.0992(14) 0.5041(9) 0.050(5) Uani 0.143(3) 1 d . U P A 2
H12D H 0.6452 0.0600 0.4841 0.075 Uiso 0.143(3) 1 calc GR . P A 2
H12E H 0.4993 0.0699 0.4979 0.075 Uiso 0.143(3) 1 calc GR . P A 2
H12F H 0.5756 0.0950 0.5450 0.075 Uiso 0.143(3) 1 calc GR . P A 2
C13 C 0.29841(13) 0.12934(11) 0.85022(6) 0.0235(3) Uani 1 1 d . U . . .
C14 C 0.36000(13) 0.16624(10) 0.79533(6) 0.0216(3) Uani 1 1 d . U . . .
C15 C 0.38268(13) 0.10347(11) 0.74842(6) 0.0249(3) Uani 1 1 d . U . . .
H15 H 0.4212 0.1285 0.7125 0.030 Uiso 1 1 calc R . . . .
C16 C 0.34927(14) 0.00664(11) 0.75459(7) 0.0272(3) Uani 1 1 d . U . . .
C17 C 0.28605(14) -0.02744(11) 0.80870(7) 0.0294(3) Uani 1 1 d . U . . .
H17 H 0.2610 -0.0939 0.8120 0.035 Uiso 1 1 calc R . . . .
C18 C 0.25944(14) 0.02918(11) 0.85584(7) 0.0275(3) Uani 1 1 d . U . . .
C19 C 0.37324(16) -0.06593(12) 0.70596(7) 0.0346(4) Uani 1 1 d . U . . .
C20 C 0.45398(19) -0.02349(15) 0.65385(8) 0.0470(5) Uani 1 1 d . U . . .
H20A H 0.4115 0.0421 0.6390 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.4710 -0.0735 0.6243 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.5311 -0.0119 0.6649 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.25022(18) -0.07843(16) 0.68906(9) 0.0493(5) Uani 1 1 d . U . . .
H21A H 0.1992 -0.1077 0.7220 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.2642 -0.1249 0.6579 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.2086 -0.0107 0.6765 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.4387(2) -0.17179(14) 0.72472(10) 0.0529(5) Uani 1 1 d . U . . .
H22A H 0.5210 -0.1650 0.7315 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.4447 -0.2197 0.6947 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.3924 -0.1986 0.7599 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.18768(17) -0.00731(13) 0.91243(8) 0.0369(4) Uani 1 1 d . U . . .
C24 C 0.1531(2) -0.11607(14) 0.90947(9) 0.0509(5) Uani 1 1 d . U . . .
H24A H 0.1017 -0.1140 0.8796 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.1081 -0.1374 0.9463 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.2278 -0.1657 0.9006 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.06877(17) 0.06897(15) 0.92510(9) 0.0453(5) Uani 1 1 d . U . . .
H25A H 0.0886 0.1373 0.9303 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.0194 0.0442 0.9599 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.0224 0.0741 0.8931 0.068 Uiso 1 1 calc GR . . . .
C26 C 0.2650(2) -0.01371(15) 0.96047(8) 0.0484(5) Uani 1 1 d . U . . .
H26A H 0.3419 -0.0603 0.9507 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.2198 -0.0404 0.9960 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.2828 0.0554 0.9654 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.25786(13) 0.49006(10) 0.79645(6) 0.0231(3) Uani 1 1 d . U . . .
C28 C 0.15721(15) 0.57674(12) 0.78054(7) 0.0322(3) Uani 1 1 d . U . . .
C29A C 0.080(2) 0.5476(17) 0.7430(11) 0.070(5) Uani 0.118(3) 1 d . U P B 2
H29A H 0.1308 0.5246 0.7076 0.105 Uiso 0.118(3) 1 calc GR . P B 2
H29B H 0.0198 0.6073 0.7342 0.105 Uiso 0.118(3) 1 calc GR . P B 2
H29C H 0.0376 0.4911 0.7618 0.105 Uiso 0.118(3) 1 calc GR . P B 2
C29B C 0.0351(2) 0.5373(2) 0.79086(15) 0.0675(9) Uani 0.882(3) 1 d . U P B 1
H29D H 0.0367 0.4831 0.7648 0.101 Uiso 0.882(3) 1 calc GR . P B 1
H29E H -0.0300 0.5944 0.7841 0.101 Uiso 0.882(3) 1 calc GR . P B 1
H29F H 0.0195 0.5087 0.8304 0.101 Uiso 0.882(3) 1 calc GR . P B 1
C30A C 0.2046(16) 0.6726(12) 0.7613(9) 0.054(4) Uani 0.118(3) 1 d . U P B 2
H30A H 0.2212 0.7052 0.7941 0.080 Uiso 0.118(3) 1 calc GR . P B 2
H30B H 0.1442 0.7195 0.7421 0.080 Uiso 0.118(3) 1 calc GR . P B 2
H30C H 0.2806 0.6579 0.7345 0.080 Uiso 0.118(3) 1 calc GR . P B 2
C30B C 0.1870(2) 0.61389(18) 0.71793(10) 0.0521(7) Uani 0.882(3) 1 d . U P B 1
H30D H 0.2661 0.6394 0.7116 0.078 Uiso 0.882(3) 1 calc GR . P B 1
H30E H 0.1231 0.6699 0.7082 0.078 Uiso 0.882(3) 1 calc GR . P B 1
H30F H 0.1910 0.5563 0.6938 0.078 Uiso 0.882(3) 1 calc GR . P B 1
C31A C 0.0605(16) 0.6101(13) 0.8431(8) 0.049(4) Uani 0.118(3) 1 d . U P B 2
H31A H 0.0271 0.5489 0.8617 0.074 Uiso 0.118(3) 1 calc GR . P B 2
H31B H -0.0067 0.6636 0.8341 0.074 Uiso 0.118(3) 1 calc GR . P B 2
H31C H 0.1066 0.6368 0.8689 0.074 Uiso 0.118(3) 1 calc GR . P B 2
C31B C 0.1548(3) 0.66571(17) 0.81787(12) 0.0582(7) Uani 0.882(3) 1 d . U P B 1
H31D H 0.1272 0.6444 0.8577 0.087 Uiso 0.882(3) 1 calc GR . P B 1
H31E H 0.0984 0.7256 0.8056 0.087 Uiso 0.882(3) 1 calc GR . P B 1
H31F H 0.2371 0.6844 0.8142 0.087 Uiso 0.882(3) 1 calc GR . P B 1
C32 C 0.60951(13) 0.34251(11) 0.84060(6) 0.0250(3) Uani 1 1 d . U . . .
C33 C 0.73128(14) 0.34633(14) 0.86171(7) 0.0340(4) Uani 1 1 d . U . . .
C34 C 0.73852(19) 0.46195(16) 0.86466(10) 0.0520(5) Uani 1 1 d . U . . .
H34A H 0.7380 0.4969 0.8265 0.078 Uiso 1 1 calc GR . . . .
H34B H 0.8142 0.4692 0.8787 0.078 Uiso 1 1 calc GR . . . .
H34C H 0.6680 0.4933 0.8907 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.83860(16) 0.29820(18) 0.81997(9) 0.0505(5) Uani 1 1 d . U . . .
H35A H 0.8342 0.2245 0.8183 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.9155 0.3059 0.8327 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.8352 0.3332 0.7820 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.73569(19) 0.2918(2) 0.92070(9) 0.0567(6) Uani 1 1 d . U . . .
H36A H 0.6693 0.3256 0.9479 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.8145 0.2957 0.9327 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.7261 0.2191 0.9195 0.085 Uiso 1 1 calc GR . . . .
C37 C 0.67054(13) 0.15071(10) 0.70381(6) 0.0219(3) Uani 1 1 d . U . . .
C38 C 0.74347(13) 0.09386(10) 0.65694(6) 0.0220(3) Uani 1 1 d . U . . .
C39 C 0.81182(13) -0.00615(10) 0.66892(6) 0.0237(3) Uani 1 1 d . U . . .
C40 C 0.80009(14) -0.04387(11) 0.72466(7) 0.0274(3) Uani 1 1 d . U . . .
H40 H 0.8442 -0.1101 0.7332 0.033 Uiso 1 1 calc R . . . .
C41 C 0.72601(14) 0.00933(11) 0.77107(6) 0.0264(3) Uani 1 1 d . U . . .
C42 C 0.66512(13) 0.10658(11) 0.76048(6) 0.0249(3) Uani 1 1 d . U . . .
H42 H 0.6193 0.1444 0.7911 0.030 Uiso 1 1 calc R . . . .
C43 C 0.89047(14) -0.06570(11) 0.62014(7) 0.0291(3) Uani 1 1 d . U . . .
C44 C 0.80832(16) -0.09018(13) 0.57890(8) 0.0381(4) Uani 1 1 d . U . . .
H44A H 0.7488 -0.1329 0.5993 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.8588 -0.1278 0.5475 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.7649 -0.0255 0.5635 0.057 Uiso 1 1 calc GR . . . .
C45 C 0.95956(16) -0.16852(12) 0.64244(8) 0.0383(4) Uani 1 1 d . U . . .
H45A H 1.0103 -0.1547 0.6700 0.057 Uiso 1 1 calc GR . . . .
H45B H 1.0118 -0.2031 0.6105 0.057 Uiso 1 1 calc GR . . . .
H45C H 0.9005 -0.2133 0.6610 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.98672(15) -0.00084(13) 0.58866(8) 0.0370(4) Uani 1 1 d . U . . .
H46A H 0.9455 0.0643 0.5726 0.056 Uiso 1 1 calc GR . . . .
H46B H 1.0375 -0.0396 0.5578 0.056 Uiso 1 1 calc GR . . . .
H46C H 1.0385 0.0141 0.6155 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.71883(16) -0.04471(12) 0.83109(7) 0.0333(3) Uani 1 1 d . U . . .
C48 C 0.8456(2) -0.06397(19) 0.84884(9) 0.0605(6) Uani 1 1 d . U . . .
H48A H 0.8408 -0.0964 0.8877 0.091 Uiso 1 1 calc GR . . . .
H48B H 0.8768 0.0020 0.8476 0.091 Uiso 1 1 calc GR . . . .
H48C H 0.9010 -0.1100 0.8226 0.091 Uiso 1 1 calc GR . . . .
C49 C 0.6722(3) -0.14819(16) 0.83059(9) 0.0635(7) Uani 1 1 d . U . . .
H49A H 0.6667 -0.1828 0.8690 0.095 Uiso 1 1 calc GR . . . .
H49B H 0.7289 -0.1923 0.8039 0.095 Uiso 1 1 calc GR . . . .
H49C H 0.5910 -0.1358 0.8186 0.095 Uiso 1 1 calc GR . . . .
C50 C 0.6313(2) 0.02000(16) 0.87519(8) 0.0530(5) Uani 1 1 d . U . . .
H50A H 0.5485 0.0302 0.8652 0.079 Uiso 1 1 calc GR . . . .
H50B H 0.6583 0.0874 0.8756 0.079 Uiso 1 1 calc GR . . . .
H50C H 0.6312 -0.0162 0.9130 0.079 Uiso 1 1 calc GR . . . .
C51 C 0.36220(14) 0.29945(11) 0.63214(6) 0.0266(3) Uani 1 1 d . U . . .
C52 C 0.23877(15) 0.29231(13) 0.61353(7) 0.0329(3) Uani 1 1 d . U . . .
C53 C 0.25133(19) 0.21197(16) 0.56908(9) 0.0517(5) Uani 1 1 d . U . . .
H53A H 0.3101 0.2297 0.5359 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.1715 0.2117 0.5572 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.2804 0.1432 0.5858 0.078 Uiso 1 1 calc GR . . . .
C54 C 0.19535(18) 0.39943(14) 0.58591(9) 0.0468(5) Uani 1 1 d . U . . .
H54A H 0.1889 0.4520 0.6135 0.070 Uiso 1 1 calc GR . . . .
H54B H 0.1151 0.3997 0.5743 0.070 Uiso 1 1 calc GR . . . .
H54C H 0.2544 0.4149 0.5523 0.070 Uiso 1 1 calc GR . . . .
C55 C 0.14617(17) 0.26622(17) 0.66520(9) 0.0472(5) Uani 1 1 d . U . . .
H55A H 0.1754 0.1985 0.6830 0.071 Uiso 1 1 calc GR . . . .
H55B H 0.0671 0.2643 0.6529 0.071 Uiso 1 1 calc GR . . . .
H55C H 0.1366 0.3191 0.6928 0.071 Uiso 1 1 calc GR . . . .
C56 C 0.66273(13) 0.46558(11) 0.64509(6) 0.0248(3) Uani 1 1 d . U . . .
C57 C 0.74570(15) 0.54766(12) 0.64418(7) 0.0326(3) Uani 1 1 d . U . . .
C58A C 0.7229(10) 0.6253(6) 0.5942(3) 0.074(2) Uani 0.502(10) 1 d . U P C 2
H58A H 0.7316 0.5885 0.5593 0.112 Uiso 0.502(10) 1 calc GR . P C 2
H58B H 0.7825 0.6738 0.5893 0.112 Uiso 0.502(10) 1 calc GR . P C 2
H58C H 0.6400 0.6637 0.6017 0.112 Uiso 0.502(10) 1 calc GR . P C 2
C58B C 0.7926(8) 0.5846(6) 0.5827(2) 0.0613(18) Uani 0.498(10) 1 d . U P C 1
H58D H 0.8430 0.5265 0.5629 0.092 Uiso 0.498(10) 1 calc GR . P C 1
H58E H 0.8419 0.6398 0.5832 0.092 Uiso 0.498(10) 1 calc GR . P C 1
H58F H 0.7229 0.6111 0.5626 0.092 Uiso 0.498(10) 1 calc GR . P C 1
C59A C 0.8780(5) 0.4977(6) 0.6383(5) 0.076(3) Uani 0.502(10) 1 d . U P C 2
H59A H 0.8878 0.4416 0.6680 0.114 Uiso 0.502(10) 1 calc GR . P C 2
H59B H 0.9296 0.5495 0.6425 0.114 Uiso 0.502(10) 1 calc GR . P C 2
H59C H 0.9025 0.4697 0.6007 0.114 Uiso 0.502(10) 1 calc GR . P C 2
C59B C 0.8566(7) 0.4930(6) 0.6710(4) 0.067(2) Uani 0.498(10) 1 d . U P C 1
H59D H 0.8310 0.4754 0.7116 0.100 Uiso 0.498(10) 1 calc GR . P C 1
H59E H 0.9188 0.5391 0.6669 0.100 Uiso 0.498(10) 1 calc GR . P C 1
H59F H 0.8910 0.4296 0.6517 0.100 Uiso 0.498(10) 1 calc GR . P C 1
C60A C 0.7131(6) 0.6050(5) 0.6999(3) 0.0489(14) Uani 0.502(10) 1 d . U P C 2
H60A H 0.6257 0.6328 0.7056 0.073 Uiso 0.502(10) 1 calc GR . P C 2
H60B H 0.7612 0.6619 0.6973 0.073 Uiso 0.502(10) 1 calc GR . P C 2
H60C H 0.7318 0.5566 0.7323 0.073 Uiso 0.502(10) 1 calc GR . P C 2
C60B C 0.6797(7) 0.6385(5) 0.6763(4) 0.065(2) Uani 0.498(10) 1 d . U P C 1
H60D H 0.6104 0.6717 0.6575 0.098 Uiso 0.498(10) 1 calc GR . P C 1
H60E H 0.7359 0.6884 0.6769 0.098 Uiso 0.498(10) 1 calc GR . P C 1
H60F H 0.6497 0.6148 0.7155 0.098 Uiso 0.498(10) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9831(10) . ?
Co1 O2 2.1542(10) . ?
Co1 O3 1.9657(11) . ?
Co1 O5 1.9754(11) . ?
Co1 N1 2.2052(13) . ?
Co2 O2 2.1069(10) . ?
Co2 O4 2.0754(10) . ?
Co2 O6 2.0763(11) . ?
Co2 O7 2.1216(9) . ?
Co2 O9 2.0757(11) . ?
Co2 O11 2.0485(10) . ?
Co3A O7 2.1542(18) . ?
Co3A O8 1.9767(18) . ?
Co3A O10 2.0129(15) . ?
Co3A O12 1.9307(17) . ?
Co3A N2A 2.190(2) . ?
Co3B O7 2.202(9) . ?
Co3B O8 2.068(9) . ?
Co3B O10 1.704(7) . ?
Co3B O12 2.170(8) . ?
Co3B N2B 2.247(14) . ?
O1 C13 1.2880(17) . ?
O2 C14 1.2888(16) . ?
O3 C27 1.2696(18) . ?
O4 C27 1.2433(17) . ?
O5 C32 1.2733(17) . ?
O6 C32 1.2394(18) . ?
O7 C37 1.2905(16) . ?
O8 C38 1.2844(17) . ?
O9 C51 1.2494(18) . ?
O10 C51 1.2718(18) . ?
O11 C56 1.2442(17) . ?
O12 C56 1.2762(18) . ?
N1 C1 1.501(2) . ?
N1 C3 1.490(2) . ?
N1 C5 1.491(2) . ?
N2A C7A 1.498(3) . ?
N2A C9A 1.497(4) . ?
N2A C11A 1.496(3) . ?
N2B C7B 1.522(16) . ?
N2B C9B 1.50(2) . ?
N2B C11B 1.499(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.487(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.514(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.501(17) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.523(4) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.55(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.517(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.527(19) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.456(2) . ?
C13 C18 1.437(2) . ?
C14 C15 1.4124(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(2) . ?
C16 C17 1.437(2) . ?
C16 C19 1.527(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(2) . ?
C18 C23 1.532(2) . ?
C19 C20 1.530(3) . ?
C19 C21 1.532(2) . ?
C19 C22 1.527(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.547(2) . ?
C23 C25 1.537(3) . ?
C23 C26 1.530(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(2) . ?
C28 C29A 1.45(2) . ?
C28 C29B 1.514(3) . ?
C28 C30A 1.451(17) . ?
C28 C30B 1.527(3) . ?
C28 C31A 1.741(17) . ?
C28 C31B 1.523(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.536(2) . ?
C33 C34 1.540(3) . ?
C33 C35 1.521(2) . ?
C33 C36 1.522(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.4587(19) . ?
C37 C42 1.415(2) . ?
C38 C39 1.4385(19) . ?
C39 C40 1.367(2) . ?
C39 C43 1.532(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.433(2) . ?
C41 C42 1.369(2) . ?
C41 C47 1.533(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.534(2) . ?
C43 C45 1.539(2) . ?
C43 C46 1.538(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.522(3) . ?
C47 C49 1.532(3) . ?
C47 C50 1.531(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.536(2) . ?
C52 C53 1.534(2) . ?
C52 C54 1.536(2) . ?
C52 C55 1.527(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.527(2) . ?
C57 C58A 1.522(6) . ?
C57 C58B 1.536(5) . ?
C57 C59A 1.511(6) . ?
C57 C59B 1.533(7) . ?
C57 C60A 1.548(5) . ?
C57 C60B 1.500(5) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.62(4) . . ?
O1 Co1 N1 94.77(5) . . ?
O2 Co1 N1 172.39(4) . . ?
O3 Co1 O1 115.72(5) . . ?
O3 Co1 O2 91.49(4) . . ?
O3 Co1 O5 124.25(5) . . ?
O3 Co1 N1 91.93(5) . . ?
O5 Co1 O1 119.19(5) . . ?
O5 Co1 O2 91.15(4) . . ?
O5 Co1 N1 92.54(5) . . ?
O2 Co2 O7 97.31(4) . . ?
O4 Co2 O2 88.24(4) . . ?
O4 Co2 O6 97.14(5) . . ?
O4 Co2 O7 172.84(4) . . ?
O4 Co2 O9 87.25(4) . . ?
O6 Co2 O2 87.08(4) . . ?
O6 Co2 O7 87.69(4) . . ?
O9 Co2 O2 88.25(4) . . ?
O9 Co2 O6 173.48(4) . . ?
O9 Co2 O7 88.40(4) . . ?
O11 Co2 O2 170.92(4) . . ?
O11 Co2 O4 86.54(4) . . ?
O11 Co2 O6 86.19(5) . . ?
O11 Co2 O7 88.52(4) . . ?
O11 Co2 O9 98.92(5) . . ?
O7 Co3A N2A 171.05(9) . . ?
O8 Co3A O7 77.88(6) . . ?
O8 Co3A O10 116.15(8) . . ?
O8 Co3A N2A 93.37(8) . . ?
O10 Co3A O7 89.80(7) . . ?
O10 Co3A N2A 95.83(8) . . ?
O12 Co3A O7 92.69(7) . . ?
O12 Co3A O8 123.61(7) . . ?
O12 Co3A O10 119.31(9) . . ?
O12 Co3A N2A 90.61(8) . . ?
O7 Co3B N2B 170.1(5) . . ?
O8 Co3B O7 74.9(3) . . ?
O8 Co3B O12 108.7(3) . . ?
O8 Co3B N2B 95.6(5) . . ?
O10 Co3B O7 96.9(4) . . ?
O10 Co3B O8 127.5(5) . . ?
O10 Co3B O12 122.5(5) . . ?
O10 Co3B N2B 91.0(4) . . ?
O12 Co3B O7 85.2(3) . . ?
O12 Co3B N2B 95.5(5) . . ?
C13 O1 Co1 117.51(9) . . ?
Co2 O2 Co1 111.05(4) . . ?
C14 O2 Co1 112.34(8) . . ?
C14 O2 Co2 136.61(9) . . ?
C27 O3 Co1 124.94(9) . . ?
C27 O4 Co2 137.01(10) . . ?
C32 O5 Co1 132.63(10) . . ?
C32 O6 Co2 138.01(10) . . ?
Co2 O7 Co3A 111.80(6) . . ?
Co2 O7 Co3B 109.6(2) . . ?
C37 O7 Co2 136.31(9) . . ?
C37 O7 Co3A 111.81(9) . . ?
C37 O7 Co3B 113.1(3) . . ?
C38 O8 Co3A 117.68(9) . . ?
C38 O8 Co3B 117.5(3) . . ?
C51 O9 Co2 138.16(10) . . ?
C51 O10 Co3A 132.36(11) . . ?
C51 O10 Co3B 134.8(3) . . ?
C56 O11 Co2 137.54(9) . . ?
C56 O12 Co3A 130.32(10) . . ?
C56 O12 Co3B 127.9(3) . . ?
C1 N1 Co1 110.57(10) . . ?
C3 N1 Co1 110.76(10) . . ?
C3 N1 C1 107.85(14) . . ?
C3 N1 C5 108.74(14) . . ?
C5 N1 Co1 111.17(11) . . ?
C5 N1 C1 107.62(14) . . ?
C7A N2A Co3A 110.76(13) . . ?
C9A N2A Co3A 105.42(17) . . ?
C9A N2A C7A 108.0(2) . . ?
C11A N2A Co3A 111.74(14) . . ?
C11A N2A C7A 108.60(17) . . ?
C11A N2A C9A 112.3(2) . . ?
C7B N2B Co3B 109.1(8) . . ?
C9B N2B Co3B 106.2(12) . . ?
C9B N2B C7B 113.7(13) . . ?
C9B N2B C11B 109.2(13) . . ?
C11B N2B Co3B 108.1(7) . . ?
C11B N2B C7B 110.4(10) . . ?
N1 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 N1 116.64(17) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
N1 C3 C4 115.75(15) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
N1 C5 C6 114.51(15) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.86(17) . . ?
H7AA C7A H7AB 107.5 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 109.0 . . ?
N2B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B N2B 112.9(10) . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.1 . . ?
N2A C9A H9AB 108.1 . . ?
N2A C9A C10A 116.7(3) . . ?
H9AA C9A H9AB 107.3 . . ?
C10A C9A H9AA 108.1 . . ?
C10A C9A H9AB 108.1 . . ?
N2B C9B H9BA 108.5 . . ?
N2B C9B H9BB 108.5 . . ?
N2B C9B C10B 115(2) . . ?
H9BA C9B H9BB 107.5 . . ?
C10B C9B H9BA 108.5 . . ?
C10B C9B H9BB 108.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.7 . . ?
N2A C11A H11B 108.7 . . ?
N2A C11A C12A 114.12(18) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
N2B C11B H11C 108.3 . . ?
N2B C11B H11D 108.3 . . ?
N2B C11B C12B 115.8(12) . . ?
H11C C11B H11D 107.4 . . ?
C12B C11B H11C 108.3 . . ?
C12B C11B H11D 108.3 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.94(12) . . ?
O1 C13 C18 123.77(13) . . ?
C18 C13 C14 119.29(13) . . ?
O2 C14 C13 115.60(12) . . ?
O2 C14 C15 124.16(13) . . ?
C15 C14 C13 120.22(12) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.21(14) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.73(13) . . ?
C15 C16 C19 122.88(14) . . ?
C17 C16 C19 118.37(13) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.49(14) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.52(14) . . ?
C17 C18 C13 117.00(14) . . ?
C17 C18 C23 123.44(14) . . ?
C16 C19 C20 111.62(13) . . ?
C16 C19 C21 108.55(14) . . ?
C20 C19 C21 109.15(16) . . ?
C22 C19 C16 110.55(15) . . ?
C22 C19 C20 107.54(16) . . ?
C22 C19 C21 109.40(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.47(15) . . ?
C18 C23 C25 108.58(14) . . ?
C25 C23 C24 108.14(15) . . ?
C26 C23 C18 110.22(14) . . ?
C26 C23 C24 107.56(15) . . ?
C26 C23 C25 110.86(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.06(12) . . ?
O4 C27 O3 125.21(13) . . ?
O4 C27 C28 118.69(13) . . ?
C27 C28 C31A 107.7(6) . . ?
C29A C28 C27 114.5(8) . . ?
C29A C28 C31A 106.0(12) . . ?
C29B C28 C27 109.73(14) . . ?
C29B C28 C30B 109.9(2) . . ?
C29B C28 C31B 110.6(2) . . ?
C30A C28 C27 112.1(7) . . ?
C30A C28 C29A 113.3(13) . . ?
C30A C28 C31A 102.1(10) . . ?
C30B C28 C27 109.87(14) . . ?
C31B C28 C27 107.36(15) . . ?
C31B C28 C30B 109.26(17) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.47(13) . . ?
O6 C32 O5 125.87(14) . . ?
O6 C32 C33 117.61(13) . . ?
C32 C33 C34 105.78(14) . . ?
C35 C33 C32 110.69(14) . . ?
C35 C33 C34 109.57(16) . . ?
C35 C33 C36 109.66(17) . . ?
C36 C33 C32 111.78(14) . . ?
C36 C33 C34 109.27(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.91(12) . . ?
O7 C37 C42 123.93(12) . . ?
C42 C37 C38 120.09(12) . . ?
O8 C38 C37 116.71(12) . . ?
O8 C38 C39 123.75(12) . . ?
C39 C38 C37 119.53(13) . . ?
C38 C39 C43 119.97(13) . . ?
C40 C39 C38 116.66(13) . . ?
C40 C39 C43 123.36(13) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.65(13) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.54(13) . . ?
C42 C41 C40 119.12(13) . . ?
C42 C41 C47 122.33(14) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.84(13) . . ?
C41 C42 H42 120.1 . . ?
C39 C43 C44 109.51(12) . . ?
C39 C43 C45 111.54(13) . . ?
C39 C43 C46 109.76(13) . . ?
C44 C43 C45 108.21(13) . . ?
C44 C43 C46 110.37(14) . . ?
C46 C43 C45 107.43(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.34(15) . . ?
C48 C47 C49 109.54(17) . . ?
C48 C47 C50 108.71(17) . . ?
C49 C47 C41 109.17(14) . . ?
C50 C47 C41 112.03(13) . . ?
C50 C47 C49 108.02(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.53(15) . . ?
O9 C51 C52 117.65(14) . . ?
O10 C51 C52 116.75(14) . . ?
C51 C52 C54 106.21(14) . . ?
C53 C52 C51 111.90(14) . . ?
C53 C52 C54 108.37(15) . . ?
C55 C52 C51 110.31(14) . . ?
C55 C52 C53 109.94(16) . . ?
C55 C52 C54 110.02(15) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.65(14) . . ?
O11 C56 C57 118.93(13) . . ?
O12 C56 C57 116.43(13) . . ?
C56 C57 C58B 111.0(3) . . ?
C56 C57 C59B 105.6(3) . . ?
C56 C57 C60A 110.2(2) . . ?
C58A C57 C56 107.5(3) . . ?
C58A C57 C60A 108.7(3) . . ?
C59A C57 C56 110.1(3) . . ?
C59A C57 C58A 111.2(4) . . ?
C59A C57 C60A 109.1(4) . . ?
C59B C57 C58B 107.5(3) . . ?
C60B C57 C56 110.9(3) . . ?
C60B C57 C58B 109.6(3) . . ?
C60B C57 C59B 112.1(4) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_175K
_database_code_depnum_ccdc_archive 'CCDC 1481091'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1908(2)
_cell_length_b                   13.1253(2)
_cell_length_c                   23.8212(4)
_cell_angle_alpha                84.9081(14)
_cell_angle_beta                 80.7814(17)
_cell_angle_gamma                80.7381(16)
_cell_volume                     3401.59(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23840
_cell_measurement_temperature    175.01(10)
_cell_measurement_theta_max      32.0050
_cell_measurement_theta_min      2.6020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.833
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      175.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0387768000
_diffrn_orient_matrix_UB_12      -0.0254079000
_diffrn_orient_matrix_UB_13      -0.0129854000
_diffrn_orient_matrix_UB_21      -0.0449977000
_diffrn_orient_matrix_UB_22      0.0447777000
_diffrn_orient_matrix_UB_23      0.0017801000
_diffrn_orient_matrix_UB_31      0.0262415000
_diffrn_orient_matrix_UB_32      0.0189741000
_diffrn_orient_matrix_UB_33      -0.0272396000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17097
_reflns_number_total             23526
_reflns_odcompleteness_completeness 93.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.76
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23526
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.297
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1282
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34538(2) 0.32405(2) 0.87471(2) 0.02486(6) Uani 1 1 d . U . . .
Co2 Co 0.48321(2) 0.35464(2) 0.73225(2) 0.02370(6) Uani 1 1 d . U . . .
Co3A Co 0.63670(13) 0.27212(15) 0.59874(8) 0.02251(17) Uani 0.839(3) 1 d . U P
A 1
Co3B Co 0.6122(7) 0.2669(8) 0.5961(4) 0.0249(10) Uani 0.161(3) 1 d . U P A 2
O1 O 0.28441(11) 0.18924(9) 0.89134(5) 0.0305(2) Uani 1 1 d . U . . .
O2 O 0.39349(10) 0.25584(8) 0.79370(5) 0.0268(2) Uani 1 1 d . U . . .
O3 O 0.23310(11) 0.43698(9) 0.84289(5) 0.0329(3) Uani 1 1 d . U . . .
O4 O 0.35748(11) 0.47730(9) 0.76416(5) 0.0359(3) Uani 1 1 d . U . . .
O5 O 0.51874(10) 0.33067(10) 0.87840(5) 0.0342(3) Uani 1 1 d . U . . .
O6 O 0.60744(11) 0.35446(9) 0.78817(5) 0.0337(3) Uani 1 1 d . U . . .
O7 O 0.60960(10) 0.23827(8) 0.68945(5) 0.0274(2) Uani 1 1 d . U . . .
O8 O 0.74027(10) 0.13659(8) 0.60642(5) 0.0284(2) Uani 1 1 d . U . . .
O9 O 0.36050(11) 0.33733(9) 0.67845(5) 0.0339(3) Uani 1 1 d . U . . .
O10 O 0.45777(11) 0.26952(10) 0.59753(5) 0.0362(3) Uani 1 1 d . U . . .
O11 O 0.57286(11) 0.46325(9) 0.68314(5) 0.0334(3) Uani 1 1 d . U . . .
O12 O 0.69076(11) 0.40227(9) 0.60537(5) 0.0357(3) Uani 1 1 d . U . . .
N1 N 0.28596(14) 0.37481(12) 0.96192(6) 0.0351(3) Uani 1 1 d . U . . .
N2A N 0.6878(2) 0.28701(17) 0.50581(9) 0.0299(5) Uani 0.839(3) 1 d . U P A 1
N2B N 0.6424(11) 0.2751(10) 0.5019(5) 0.028(2) Uani 0.161(3) 1 d . U P A 2
C1 C 0.1717(2) 0.3322(2) 0.98823(10) 0.0605(6) Uani 1 1 d . U . . .
H1A H 0.1916 0.2559 0.9914 0.073 Uiso 1 1 calc R . . . .
H1B H 0.1488 0.3555 1.0274 0.073 Uiso 1 1 calc R . . . .
C2 C 0.0636(2) 0.3595(2) 0.95892(11) 0.0654(7) Uani 1 1 d . U . . .
H2A H 0.0848 0.3393 0.9195 0.098 Uiso 1 1 calc GR . . . .
H2B H 0.0364 0.4343 0.9590 0.098 Uiso 1 1 calc GR . . . .
H2C H -0.0025 0.3230 0.9787 0.098 Uiso 1 1 calc GR . . . .
C3 C 0.3813(2) 0.33796(19) 0.99870(9) 0.0563(6) Uani 1 1 d . U . . .
H3A H 0.3486 0.3585 1.0378 0.068 Uiso 1 1 calc R . . . .
H3B H 0.4525 0.3743 0.9849 0.068 Uiso 1 1 calc R . . . .
C4 C 0.4258(2) 0.22402(17) 1.00158(9) 0.0519(5) Uani 1 1 d . U . . .
H4A H 0.4598 0.2023 0.9632 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.3574 0.1868 1.0171 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.4895 0.2084 1.0263 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.2572(2) 0.48958(17) 0.96182(10) 0.0572(6) Uani 1 1 d . U . . .
H5A H 0.2336 0.5093 1.0017 0.069 Uiso 1 1 calc R . . . .
H5B H 0.1857 0.5130 0.9417 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3628(2) 0.54613(16) 0.93354(10) 0.0557(6) Uani 1 1 d . U . . .
H6A H 0.3905 0.5238 0.8948 0.084 Uiso 1 1 calc GR . . . .
H6B H 0.4307 0.5299 0.9558 0.084 Uiso 1 1 calc GR . . . .
H6C H 0.3349 0.6209 0.9319 0.084 Uiso 1 1 calc GR . . . .
C7A C 0.8015(2) 0.33569(18) 0.49003(10) 0.0363(5) Uani 0.839(3) 1 d . U P A 1
H7AA H 0.7827 0.4087 0.5001 0.044 Uiso 0.839(3) 1 calc R . P A 1
H7AB H 0.8258 0.3356 0.4482 0.044 Uiso 0.839(3) 1 calc R . P A 1
C7B C 0.7761(10) 0.2333(9) 0.4803(4) 0.033(2) Uani 0.161(3) 1 d . U P A 2
H7BA H 0.7879 0.2342 0.4382 0.040 Uiso 0.161(3) 1 calc R . P A 2
H7BB H 0.7943 0.1604 0.4952 0.040 Uiso 0.161(3) 1 calc R . P A 2
C8A C 0.9094(2) 0.2830(2) 0.51845(12) 0.0400(6) Uani 0.839(3) 1 d . U P A 1
H8AA H 0.9310 0.2113 0.5077 0.060 Uiso 0.839(3) 1 calc GR . P A 1
H8AB H 0.8873 0.2839 0.5599 0.060 Uiso 0.839(3) 1 calc GR . P A 1
H8AC H 0.9796 0.3198 0.5061 0.060 Uiso 0.839(3) 1 calc GR . P A 1
C8B C 0.8671(12) 0.2958(11) 0.4984(5) 0.033(3) Uani 0.161(3) 1 d . U P A 2
H8BA H 0.8703 0.3594 0.4736 0.050 Uiso 0.161(3) 1 calc GR . P A 2
H8BB H 0.9487 0.2543 0.4951 0.050 Uiso 0.161(3) 1 calc GR . P A 2
H8BC H 0.8403 0.3137 0.5380 0.050 Uiso 0.161(3) 1 calc GR . P A 2
C9A C 0.5857(4) 0.3592(3) 0.48400(19) 0.0411(9) Uani 0.839(3) 1 d . U P A 1
H9AA H 0.5782 0.4257 0.5018 0.049 Uiso 0.839(3) 1 calc R . P A 1
H9AB H 0.5088 0.3305 0.4975 0.049 Uiso 0.839(3) 1 calc R . P A 1
C9B C 0.607(3) 0.3865(16) 0.4842(12) 0.040(4) Uani 0.161(3) 1 d . U P A 2
H9BA H 0.6567 0.4291 0.5002 0.049 Uiso 0.161(3) 1 calc R . P A 2
H9BB H 0.5196 0.4088 0.4995 0.049 Uiso 0.161(3) 1 calc R . P A 2
C10A C 0.5946(6) 0.3821(5) 0.4202(2) 0.0608(14) Uani 0.839(3) 1 d . U P A 1
H10A H 0.5929 0.3184 0.4019 0.091 Uiso 0.839(3) 1 calc GR . P A 1
H10B H 0.6715 0.4086 0.4057 0.091 Uiso 0.839(3) 1 calc GR . P A 1
H10C H 0.5254 0.4339 0.4118 0.091 Uiso 0.839(3) 1 calc GR . P A 1
C10B C 0.626(3) 0.405(3) 0.4148(14) 0.065(8) Uani 0.161(3) 1 d . U P A 2
H10D H 0.5892 0.3538 0.3985 0.098 Uiso 0.161(3) 1 calc GR . P A 2
H10E H 0.7140 0.3975 0.4003 0.098 Uiso 0.161(3) 1 calc GR . P A 2
H10F H 0.5872 0.4748 0.4040 0.098 Uiso 0.161(3) 1 calc GR . P A 2
C11A C 0.7087(2) 0.18430(17) 0.48070(9) 0.0380(6) Uani 0.839(3) 1 d . U P A 1
H11A H 0.7777 0.1403 0.4964 0.046 Uiso 0.839(3) 1 calc R . P A 1
H11B H 0.7334 0.1944 0.4390 0.046 Uiso 0.839(3) 1 calc R . P A 1
C11B C 0.5597(11) 0.2112(8) 0.4816(4) 0.032(2) Uani 0.161(3) 1 d . U P A 2
H11C H 0.5761 0.2135 0.4395 0.038 Uiso 0.161(3) 1 calc R . P A 2
H11D H 0.4739 0.2435 0.4927 0.038 Uiso 0.161(3) 1 calc R . P A 2
C12A C 0.5990(4) 0.1276(3) 0.49152(16) 0.0485(8) Uani 0.839(3) 1 d . U P A 1
H12A H 0.5332 0.1666 0.4722 0.073 Uiso 0.839(3) 1 calc GR . P A 1
H12B H 0.5705 0.1208 0.5326 0.073 Uiso 0.839(3) 1 calc GR . P A 1
H12C H 0.6222 0.0587 0.4768 0.073 Uiso 0.839(3) 1 calc GR . P A 1
C12B C 0.572(2) 0.0984(15) 0.5042(10) 0.053(5) Uani 0.161(3) 1 d . U P A 2
H12D H 0.6511 0.0615 0.4869 0.080 Uiso 0.161(3) 1 calc GR . P A 2
H12E H 0.5056 0.0665 0.4945 0.080 Uiso 0.161(3) 1 calc GR . P A 2
H12F H 0.5688 0.0944 0.5457 0.080 Uiso 0.161(3) 1 calc GR . P A 2
C13 C 0.29928(14) 0.12912(12) 0.85008(7) 0.0274(3) Uani 1 1 d . U . . .
C14 C 0.36052(14) 0.16594(11) 0.79531(7) 0.0248(3) Uani 1 1 d . U . . .
C15 C 0.38283(15) 0.10332(12) 0.74845(7) 0.0287(3) Uani 1 1 d . U . . .
H15 H 0.4212 0.1283 0.7125 0.034 Uiso 1 1 calc R . . . .
C16 C 0.34948(15) 0.00691(13) 0.75462(8) 0.0314(3) Uani 1 1 d . U . . .
C17 C 0.28680(16) -0.02740(13) 0.80876(8) 0.0345(4) Uani 1 1 d . U . . .
H17 H 0.2618 -0.0938 0.8120 0.041 Uiso 1 1 calc R . . . .
C18 C 0.26079(16) 0.02912(13) 0.85586(8) 0.0320(4) Uani 1 1 d . U . . .
C19 C 0.37356(18) -0.06561(14) 0.70602(8) 0.0392(4) Uani 1 1 d . U . . .
C20 C 0.4538(2) -0.02308(17) 0.65386(9) 0.0534(6) Uani 1 1 d . U . . .
H20A H 0.4106 0.0421 0.6389 0.080 Uiso 1 1 calc GR . . . .
H20B H 0.4714 -0.0733 0.6244 0.080 Uiso 1 1 calc GR . . . .
H20C H 0.5308 -0.0108 0.6648 0.080 Uiso 1 1 calc GR . . . .
C21 C 0.2508(2) -0.07852(18) 0.68932(10) 0.0556(6) Uani 1 1 d . U . . .
H21A H 0.1990 -0.1056 0.7226 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.2647 -0.1270 0.6591 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.2101 -0.0113 0.6756 0.083 Uiso 1 1 calc GR . . . .
C22 C 0.4395(2) -0.17103(16) 0.72483(11) 0.0605(6) Uani 1 1 d . U . . .
H22A H 0.5219 -0.1640 0.7314 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.4453 -0.2192 0.6950 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.3936 -0.1976 0.7601 0.091 Uiso 1 1 calc GR . . . .
C23 C 0.18990(19) -0.00758(14) 0.91255(9) 0.0430(4) Uani 1 1 d . U . . .
C24 C 0.1556(2) -0.11621(16) 0.90934(11) 0.0598(6) Uani 1 1 d . U . . .
H24A H 0.1058 -0.1144 0.8789 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.1089 -0.1370 0.9458 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.2304 -0.1661 0.9013 0.090 Uiso 1 1 calc GR . . . .
C25 C 0.0713(2) 0.06814(17) 0.92540(10) 0.0542(6) Uani 1 1 d . U . . .
H25A H 0.0910 0.1367 0.9300 0.081 Uiso 1 1 calc GR . . . .
H25B H 0.0230 0.0439 0.9606 0.081 Uiso 1 1 calc GR . . . .
H25C H 0.0239 0.0723 0.8938 0.081 Uiso 1 1 calc GR . . . .
C26 C 0.2669(2) -0.01384(18) 0.96017(9) 0.0578(6) Uani 1 1 d . U . . .
H26A H 0.3443 -0.0597 0.9502 0.087 Uiso 1 1 calc GR . . . .
H26B H 0.2223 -0.0413 0.9956 0.087 Uiso 1 1 calc GR . . . .
H26C H 0.2838 0.0554 0.9654 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.25822(14) 0.48931(12) 0.79626(7) 0.0270(3) Uani 1 1 d . U . . .
C28 C 0.15777(16) 0.57607(13) 0.78061(8) 0.0370(4) Uani 1 1 d . U . . .
C29A C 0.080(2) 0.5453(17) 0.7426(11) 0.078(6) Uani 0.134(4) 1 d . U P B 2
H29A H 0.1316 0.5215 0.7076 0.117 Uiso 0.134(4) 1 calc GR . P B 2
H29B H 0.0202 0.6048 0.7333 0.117 Uiso 0.134(4) 1 calc GR . P B 2
H29C H 0.0378 0.4893 0.7618 0.117 Uiso 0.134(4) 1 calc GR . P B 2
C29B C 0.0364(2) 0.5364(3) 0.79082(18) 0.0775(11) Uani 0.866(4) 1 d . U P B 1
H29D H 0.0383 0.4822 0.7648 0.116 Uiso 0.866(4) 1 calc GR . P B 1
H29E H -0.0289 0.5934 0.7840 0.116 Uiso 0.866(4) 1 calc GR . P B 1
H29F H 0.0209 0.5079 0.8303 0.116 Uiso 0.866(4) 1 calc GR . P B 1
C30A C 0.2089(16) 0.6698(12) 0.7614(9) 0.062(5) Uani 0.134(4) 1 d . U P B 2
H30A H 0.2531 0.6880 0.7905 0.093 Uiso 0.134(4) 1 calc GR . P B 2
H30B H 0.1428 0.7262 0.7548 0.093 Uiso 0.134(4) 1 calc GR . P B 2
H30C H 0.2655 0.6587 0.7258 0.093 Uiso 0.134(4) 1 calc GR . P B 2
C30B C 0.1877(3) 0.6133(2) 0.71799(12) 0.0607(8) Uani 0.866(4) 1 d . U P B 1
H30D H 0.2670 0.6384 0.7117 0.091 Uiso 0.866(4) 1 calc GR . P B 1
H30E H 0.1239 0.6695 0.7083 0.091 Uiso 0.866(4) 1 calc GR . P B 1
H30F H 0.1914 0.5558 0.6939 0.091 Uiso 0.866(4) 1 calc GR . P B 1
C31A C 0.0628(17) 0.6092(13) 0.8414(8) 0.059(4) Uani 0.134(4) 1 d . U P B 2
H31A H 0.0263 0.5490 0.8591 0.089 Uiso 0.134(4) 1 calc GR . P B 2
H31B H -0.0021 0.6649 0.8323 0.089 Uiso 0.134(4) 1 calc GR . P B 2
H31C H 0.1095 0.6330 0.8678 0.089 Uiso 0.134(4) 1 calc GR . P B 2
C31B C 0.1562(3) 0.66441(19) 0.81794(14) 0.0670(9) Uani 0.866(4) 1 d . U P B 1
H31D H 0.1260 0.6439 0.8576 0.100 Uiso 0.866(4) 1 calc GR . P B 1
H31E H 0.1022 0.7254 0.8050 0.100 Uiso 0.866(4) 1 calc GR . P B 1
H31F H 0.2393 0.6810 0.8153 0.100 Uiso 0.866(4) 1 calc GR . P B 1
C32 C 0.60975(15) 0.34248(12) 0.84029(7) 0.0290(3) Uani 1 1 d . U . . .
C33 C 0.73133(16) 0.34711(16) 0.86111(8) 0.0401(4) Uani 1 1 d . U . . .
C34 C 0.7378(2) 0.46265(18) 0.86393(11) 0.0602(6) Uani 1 1 d . U . . .
H34A H 0.7357 0.4976 0.8259 0.090 Uiso 1 1 calc GR . . . .
H34B H 0.8140 0.4704 0.8773 0.090 Uiso 1 1 calc GR . . . .
H34C H 0.6678 0.4937 0.8904 0.090 Uiso 1 1 calc GR . . . .
C35 C 0.83826(18) 0.2989(2) 0.81958(10) 0.0586(6) Uani 1 1 d . U . . .
H35A H 0.8338 0.2253 0.8180 0.088 Uiso 1 1 calc GR . . . .
H35B H 0.9152 0.3066 0.8323 0.088 Uiso 1 1 calc GR . . . .
H35C H 0.8348 0.3337 0.7816 0.088 Uiso 1 1 calc GR . . . .
C36 C 0.7358(2) 0.2931(2) 0.92032(10) 0.0649(7) Uani 1 1 d . U . . .
H36A H 0.6682 0.3263 0.9473 0.097 Uiso 1 1 calc GR . . . .
H36B H 0.8139 0.2984 0.9326 0.097 Uiso 1 1 calc GR . . . .
H36C H 0.7280 0.2201 0.9191 0.097 Uiso 1 1 calc GR . . . .
C37 C 0.67073(14) 0.15052(11) 0.70363(7) 0.0248(3) Uani 1 1 d . U . . .
C38 C 0.74334(14) 0.09372(11) 0.65691(7) 0.0247(3) Uani 1 1 d . U . . .
C39 C 0.81181(14) -0.00585(12) 0.66892(7) 0.0274(3) Uani 1 1 d . U . . .
C40 C 0.80056(15) -0.04333(13) 0.72466(8) 0.0317(4) Uani 1 1 d . U . . .
H40 H 0.8448 -0.1094 0.7332 0.038 Uiso 1 1 calc R . . . .
C41 C 0.72698(15) 0.00987(13) 0.77092(7) 0.0303(3) Uani 1 1 d . U . . .
C42 C 0.66584(15) 0.10655(12) 0.76029(7) 0.0286(3) Uani 1 1 d . U . . .
H42 H 0.6200 0.1444 0.7909 0.034 Uiso 1 1 calc R . . . .
C43 C 0.89052(16) -0.06566(12) 0.62033(8) 0.0333(4) Uani 1 1 d . U . . .
C44 C 0.80853(19) -0.09030(15) 0.57908(9) 0.0445(5) Uani 1 1 d . U . . .
H44A H 0.7481 -0.1319 0.5996 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.8590 -0.1290 0.5482 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.7661 -0.0257 0.5631 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.95904(18) -0.16839(14) 0.64265(9) 0.0454(5) Uani 1 1 d . U . . .
H45A H 1.0092 -0.1548 0.6705 0.068 Uiso 1 1 calc GR . . . .
H45B H 1.0119 -0.2028 0.6108 0.068 Uiso 1 1 calc GR . . . .
H45C H 0.8998 -0.2131 0.6609 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.98682(17) -0.00098(15) 0.58880(9) 0.0435(5) Uani 1 1 d . U . . .
H46A H 0.9455 0.0638 0.5725 0.065 Uiso 1 1 calc GR . . . .
H46B H 1.0380 -0.0401 0.5582 0.065 Uiso 1 1 calc GR . . . .
H46C H 1.0383 0.0145 0.6156 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.71976(18) -0.04429(14) 0.83089(8) 0.0395(4) Uani 1 1 d . U . . .
C48 C 0.8465(2) -0.0624(2) 0.84861(11) 0.0711(7) Uani 1 1 d . U . . .
H48A H 0.8420 -0.0945 0.8875 0.107 Uiso 1 1 calc GR . . . .
H48B H 0.8770 0.0038 0.8472 0.107 Uiso 1 1 calc GR . . . .
H48C H 0.9023 -0.1083 0.8225 0.107 Uiso 1 1 calc GR . . . .
C49 C 0.6741(3) -0.14716(19) 0.83053(10) 0.0747(8) Uani 1 1 d . U . . .
H49A H 0.6662 -0.1804 0.8692 0.112 Uiso 1 1 calc GR . . . .
H49B H 0.7325 -0.1921 0.8049 0.112 Uiso 1 1 calc GR . . . .
H49C H 0.5941 -0.1353 0.8173 0.112 Uiso 1 1 calc GR . . . .
C50 C 0.6327(2) 0.02090(19) 0.87496(9) 0.0613(7) Uani 1 1 d . U . . .
H50A H 0.5500 0.0324 0.8647 0.092 Uiso 1 1 calc GR . . . .
H50B H 0.6608 0.0877 0.8757 0.092 Uiso 1 1 calc GR . . . .
H50C H 0.6316 -0.0156 0.9127 0.092 Uiso 1 1 calc GR . . . .
C51 C 0.36239(16) 0.29916(12) 0.63205(7) 0.0299(3) Uani 1 1 d . U . . .
C52 C 0.23869(17) 0.29196(14) 0.61341(8) 0.0376(4) Uani 1 1 d . U . . .
C53 C 0.2514(2) 0.21202(19) 0.56898(11) 0.0599(6) Uani 1 1 d . U . . .
H53A H 0.3110 0.2293 0.5361 0.090 Uiso 1 1 calc GR . . . .
H53B H 0.1719 0.2124 0.5567 0.090 Uiso 1 1 calc GR . . . .
H53C H 0.2796 0.1432 0.5858 0.090 Uiso 1 1 calc GR . . . .
C54 C 0.1953(2) 0.39923(16) 0.58599(10) 0.0526(5) Uani 1 1 d . U . . .
H54A H 0.1888 0.4516 0.6136 0.079 Uiso 1 1 calc GR . . . .
H54B H 0.1150 0.3997 0.5744 0.079 Uiso 1 1 calc GR . . . .
H54C H 0.2543 0.4148 0.5525 0.079 Uiso 1 1 calc GR . . . .
C55 C 0.14695(19) 0.26578(19) 0.66486(10) 0.0544(5) Uani 1 1 d . U . . .
H55A H 0.1768 0.1983 0.6827 0.082 Uiso 1 1 calc GR . . . .
H55B H 0.0679 0.2634 0.6527 0.082 Uiso 1 1 calc GR . . . .
H55C H 0.1370 0.3188 0.6924 0.082 Uiso 1 1 calc GR . . . .
C56 C 0.66197(14) 0.46477(12) 0.64491(7) 0.0284(3) Uani 1 1 d . U . . .
C57 C 0.74474(17) 0.54698(14) 0.64386(8) 0.0373(4) Uani 1 1 d . U . . .
C58A C 0.7201(12) 0.6247(7) 0.5942(4) 0.085(3) Uani 0.498(12) 1 d . U P C 2
H58A H 0.7251 0.5879 0.5597 0.127 Uiso 0.498(12) 1 calc GR . P C 2
H58B H 0.7812 0.6718 0.5882 0.127 Uiso 0.498(12) 1 calc GR . P C 2
H58C H 0.6381 0.6644 0.6028 0.127 Uiso 0.498(12) 1 calc GR . P C 2
C58B C 0.7903(9) 0.5844(7) 0.5831(3) 0.070(2) Uani 0.502(12) 1 d . U P C 1
H58D H 0.8397 0.5265 0.5629 0.104 Uiso 0.502(12) 1 calc GR . P C 1
H58E H 0.8404 0.6389 0.5838 0.104 Uiso 0.502(12) 1 calc GR . P C 1
H58F H 0.7201 0.6119 0.5635 0.104 Uiso 0.502(12) 1 calc GR . P C 1
C59A C 0.8762(6) 0.4977(7) 0.6381(6) 0.082(3) Uani 0.498(12) 1 d . U P C 2
H59A H 0.8859 0.4409 0.6674 0.123 Uiso 0.498(12) 1 calc GR . P C 2
H59B H 0.9274 0.5493 0.6429 0.123 Uiso 0.498(12) 1 calc GR . P C 2
H59C H 0.9013 0.4707 0.6003 0.123 Uiso 0.498(12) 1 calc GR . P C 2
C59B C 0.8561(7) 0.4928(7) 0.6707(4) 0.072(2) Uani 0.502(12) 1 d . U P C 1
H59D H 0.8309 0.4762 0.7113 0.107 Uiso 0.502(12) 1 calc GR . P C 1
H59E H 0.9184 0.5388 0.6661 0.107 Uiso 0.502(12) 1 calc GR . P C 1
H59F H 0.8902 0.4290 0.6518 0.107 Uiso 0.502(12) 1 calc GR . P C 1
C60A C 0.7135(7) 0.6035(6) 0.6996(3) 0.0556(17) Uani 0.498(12) 1 d . U P C 2
H60A H 0.6252 0.6274 0.7070 0.083 Uiso 0.498(12) 1 calc GR . P C 2
H60B H 0.7577 0.6631 0.6960 0.083 Uiso 0.498(12) 1 calc GR . P C 2
H60C H 0.7379 0.5560 0.7313 0.083 Uiso 0.498(12) 1 calc GR . P C 2
C60B C 0.6787(8) 0.6374(6) 0.6763(5) 0.070(3) Uani 0.502(12) 1 d . U P C 1
H60D H 0.6087 0.6703 0.6579 0.106 Uiso 0.502(12) 1 calc GR . P C 1
H60E H 0.7346 0.6876 0.6767 0.106 Uiso 0.502(12) 1 calc GR . P C 1
H60F H 0.6497 0.6135 0.7155 0.106 Uiso 0.502(12) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9826(11) . ?
Co1 O2 2.1526(11) . ?
Co1 O3 1.9639(12) . ?
Co1 O5 1.9721(12) . ?
Co1 N1 2.2050(14) . ?
Co2 O2 2.1080(11) . ?
Co2 O4 2.0724(11) . ?
Co2 O6 2.0734(12) . ?
Co2 O7 2.1195(10) . ?
Co2 O9 2.0727(12) . ?
Co2 O11 2.0482(11) . ?
Co3A O7 2.150(2) . ?
Co3A O8 1.972(2) . ?
Co3A O10 2.0130(18) . ?
Co3A O12 1.929(2) . ?
Co3A N2A 2.195(3) . ?
Co3B O7 2.219(10) . ?
Co3B O8 2.071(10) . ?
Co3B O10 1.718(7) . ?
Co3B O12 2.148(9) . ?
Co3B N2B 2.210(15) . ?
O1 C13 1.2880(19) . ?
O2 C14 1.2875(18) . ?
O3 C27 1.269(2) . ?
O4 C27 1.2395(19) . ?
O5 C32 1.2710(19) . ?
O6 C32 1.241(2) . ?
O7 C37 1.2884(17) . ?
O8 C38 1.2849(18) . ?
O9 C51 1.249(2) . ?
O10 C51 1.268(2) . ?
O11 C56 1.2396(18) . ?
O12 C56 1.2721(19) . ?
N1 C1 1.500(3) . ?
N1 C3 1.483(3) . ?
N1 C5 1.489(3) . ?
N2A C7A 1.495(3) . ?
N2A C9A 1.493(5) . ?
N2A C11A 1.492(3) . ?
N2B C7B 1.531(16) . ?
N2B C9B 1.50(3) . ?
N2B C11B 1.502(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.472(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.518(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.539(17) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.512(6) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.63(4) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.512(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.52(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.454(2) . ?
C13 C18 1.435(2) . ?
C14 C15 1.411(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(2) . ?
C16 C17 1.438(2) . ?
C16 C19 1.527(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(2) . ?
C18 C23 1.533(3) . ?
C19 C20 1.531(3) . ?
C19 C21 1.528(3) . ?
C19 C22 1.525(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.546(3) . ?
C23 C25 1.531(3) . ?
C23 C26 1.520(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.532(2) . ?
C28 C29A 1.47(2) . ?
C28 C29B 1.508(3) . ?
C28 C30A 1.447(17) . ?
C28 C30B 1.529(3) . ?
C28 C31A 1.698(17) . ?
C28 C31B 1.519(3) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.533(2) . ?
C33 C34 1.538(3) . ?
C33 C35 1.516(3) . ?
C33 C36 1.525(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.455(2) . ?
C37 C42 1.416(2) . ?
C38 C39 1.435(2) . ?
C39 C40 1.368(2) . ?
C39 C43 1.531(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.428(2) . ?
C41 C42 1.364(2) . ?
C41 C47 1.534(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.534(3) . ?
C43 C45 1.536(2) . ?
C43 C46 1.539(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.521(3) . ?
C47 C49 1.520(3) . ?
C47 C50 1.532(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.539(2) . ?
C52 C53 1.530(3) . ?
C52 C54 1.537(3) . ?
C52 C55 1.520(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.527(2) . ?
C57 C58A 1.521(7) . ?
C57 C58B 1.521(6) . ?
C57 C59A 1.499(7) . ?
C57 C59B 1.535(7) . ?
C57 C60A 1.542(6) . ?
C57 C60B 1.500(6) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.63(4) . . ?
O1 Co1 N1 94.70(5) . . ?
O2 Co1 N1 172.33(5) . . ?
O3 Co1 O1 115.82(5) . . ?
O3 Co1 O2 91.38(5) . . ?
O3 Co1 O5 124.22(5) . . ?
O3 Co1 N1 92.04(5) . . ?
O5 Co1 O1 119.11(5) . . ?
O5 Co1 O2 91.20(4) . . ?
O5 Co1 N1 92.55(5) . . ?
O2 Co2 O7 97.27(4) . . ?
O4 Co2 O2 88.16(4) . . ?
O4 Co2 O6 97.05(5) . . ?
O4 Co2 O7 172.88(5) . . ?
O4 Co2 O9 87.18(5) . . ?
O6 Co2 O2 87.04(5) . . ?
O6 Co2 O7 87.86(5) . . ?
O9 Co2 O2 88.39(5) . . ?
O9 Co2 O6 173.66(5) . . ?
O9 Co2 O7 88.36(4) . . ?
O11 Co2 O2 171.01(5) . . ?
O11 Co2 O4 86.67(4) . . ?
O11 Co2 O6 86.30(5) . . ?
O11 Co2 O7 88.51(4) . . ?
O11 Co2 O9 98.69(5) . . ?
O7 Co3A N2A 171.20(11) . . ?
O8 Co3A O7 77.98(8) . . ?
O8 Co3A O10 116.30(10) . . ?
O8 Co3A N2A 93.43(10) . . ?
O10 Co3A O7 89.89(8) . . ?
O10 Co3A N2A 95.73(9) . . ?
O12 Co3A O7 92.82(8) . . ?
O12 Co3A O8 123.75(8) . . ?
O12 Co3A O10 119.07(11) . . ?
O12 Co3A N2A 90.36(10) . . ?
O8 Co3B O7 74.4(3) . . ?
O8 Co3B O12 109.2(3) . . ?
O8 Co3B N2B 96.0(5) . . ?
O10 Co3B O7 95.9(5) . . ?
O10 Co3B O8 126.4(5) . . ?
O10 Co3B O12 122.6(6) . . ?
O10 Co3B N2B 91.0(4) . . ?
O12 Co3B O7 85.3(3) . . ?
O12 Co3B N2B 96.7(5) . . ?
N2B Co3B O7 170.3(6) . . ?
C13 O1 Co1 117.45(10) . . ?
Co2 O2 Co1 111.05(5) . . ?
C14 O2 Co1 112.29(9) . . ?
C14 O2 Co2 136.67(10) . . ?
C27 O3 Co1 125.07(10) . . ?
C27 O4 Co2 137.26(11) . . ?
C32 O5 Co1 132.66(11) . . ?
C32 O6 Co2 138.17(11) . . ?
Co2 O7 Co3A 111.82(7) . . ?
Co2 O7 Co3B 109.5(3) . . ?
C37 O7 Co2 136.33(10) . . ?
C37 O7 Co3A 111.78(11) . . ?
C37 O7 Co3B 113.3(3) . . ?
C38 O8 Co3A 117.54(11) . . ?
C38 O8 Co3B 118.0(3) . . ?
C51 O9 Co2 138.17(11) . . ?
C51 O10 Co3A 132.31(13) . . ?
C51 O10 Co3B 135.1(4) . . ?
C56 O11 Co2 137.63(10) . . ?
C56 O12 Co3A 130.21(12) . . ?
C56 O12 Co3B 128.3(3) . . ?
C1 N1 Co1 110.24(12) . . ?
C3 N1 Co1 111.13(11) . . ?
C3 N1 C1 107.91(17) . . ?
C3 N1 C5 109.01(16) . . ?
C5 N1 Co1 111.21(12) . . ?
C5 N1 C1 107.21(17) . . ?
C7A N2A Co3A 110.82(15) . . ?
C9A N2A Co3A 105.9(2) . . ?
C9A N2A C7A 107.6(2) . . ?
C11A N2A Co3A 111.39(16) . . ?
C11A N2A C7A 108.71(19) . . ?
C11A N2A C9A 112.4(3) . . ?
C7B N2B Co3B 109.5(7) . . ?
C9B N2B Co3B 105.2(13) . . ?
C9B N2B C7B 113.5(15) . . ?
C9B N2B C11B 109.6(14) . . ?
C11B N2B Co3B 109.2(7) . . ?
C11B N2B C7B 109.7(10) . . ?
N1 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 N1 117.5(2) . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
N1 C3 C4 116.25(19) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
N1 C5 C6 114.13(18) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.7(2) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 109.0 . . ?
N2B C7B H7BB 109.0 . . ?
N2B C7B C8B 113.0(10) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 107.9 . . ?
N2A C9A H9AB 107.9 . . ?
N2A C9A C10A 117.6(4) . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A H9AA 107.9 . . ?
C10A C9A H9AB 107.9 . . ?
N2B C9B H9BA 109.5 . . ?
N2B C9B H9BB 109.5 . . ?
N2B C9B C10B 111(2) . . ?
H9BA C9B H9BB 108.1 . . ?
C10B C9B H9BA 109.5 . . ?
C10B C9B H9BB 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.6 . . ?
N2A C11A H11B 108.6 . . ?
N2A C11A C12A 114.5(2) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
N2B C11B H11C 108.4 . . ?
N2B C11B H11D 108.4 . . ?
N2B C11B C12B 115.5(12) . . ?
H11C C11B H11D 107.5 . . ?
C12B C11B H11C 108.4 . . ?
C12B C11B H11D 108.4 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.90(13) . . ?
O1 C13 C18 123.68(15) . . ?
C18 C13 C14 119.42(14) . . ?
O2 C14 C13 115.72(13) . . ?
O2 C14 C15 124.07(14) . . ?
C15 C14 C13 120.19(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.18(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.84(15) . . ?
C15 C16 C19 122.80(16) . . ?
C17 C16 C19 118.35(15) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.35(15) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.63(15) . . ?
C17 C18 C13 116.97(15) . . ?
C17 C18 C23 123.37(15) . . ?
C16 C19 C20 111.67(15) . . ?
C16 C19 C21 108.57(15) . . ?
C21 C19 C20 109.13(18) . . ?
C22 C19 C16 110.37(16) . . ?
C22 C19 C20 107.66(18) . . ?
C22 C19 C21 109.41(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.25(17) . . ?
C25 C23 C18 108.49(16) . . ?
C25 C23 C24 108.12(18) . . ?
C26 C23 C18 110.49(17) . . ?
C26 C23 C24 107.73(18) . . ?
C26 C23 C25 110.74(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.11(14) . . ?
O4 C27 O3 125.15(15) . . ?
O4 C27 C28 118.70(15) . . ?
C27 C28 C31A 108.2(6) . . ?
C29A C28 C27 113.6(8) . . ?
C29A C28 C31A 106.0(12) . . ?
C29B C28 C27 109.42(17) . . ?
C29B C28 C30B 110.0(2) . . ?
C29B C28 C31B 111.1(2) . . ?
C30A C28 C27 110.4(7) . . ?
C30A C28 C29A 114.7(14) . . ?
C30A C28 C31A 103.0(10) . . ?
C30B C28 C27 109.72(16) . . ?
C31B C28 C27 107.21(18) . . ?
C31B C28 C30B 109.3(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.65(15) . . ?
O6 C32 O5 125.76(15) . . ?
O6 C32 C33 117.54(15) . . ?
C32 C33 C34 105.85(16) . . ?
C35 C33 C32 110.62(16) . . ?
C35 C33 C34 109.82(18) . . ?
C35 C33 C36 109.81(19) . . ?
C36 C33 C32 111.51(16) . . ?
C36 C33 C34 109.15(19) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.91(14) . . ?
O7 C37 C42 123.96(14) . . ?
C42 C37 C38 120.06(13) . . ?
O8 C38 C37 116.78(13) . . ?
O8 C38 C39 123.76(13) . . ?
C39 C38 C37 119.45(14) . . ?
C38 C39 C43 120.06(14) . . ?
C40 C39 C38 116.73(14) . . ?
C40 C39 C43 123.20(14) . . ?
C39 C40 H40 117.7 . . ?
C39 C40 C41 124.65(15) . . ?
C41 C40 H40 117.7 . . ?
C40 C41 C47 118.50(15) . . ?
C42 C41 C40 119.05(15) . . ?
C42 C41 C47 122.45(15) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 119.96(15) . . ?
C41 C42 H42 120.0 . . ?
C39 C43 C44 109.56(14) . . ?
C39 C43 C45 111.58(15) . . ?
C39 C43 C46 109.74(14) . . ?
C44 C43 C45 107.98(15) . . ?
C44 C43 C46 110.28(17) . . ?
C45 C43 C46 107.67(15) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.03(17) . . ?
C48 C47 C50 108.19(19) . . ?
C49 C47 C41 109.48(16) . . ?
C49 C47 C48 109.8(2) . . ?
C49 C47 C50 108.44(19) . . ?
C50 C47 C41 111.89(15) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.58(16) . . ?
O9 C51 C52 117.67(15) . . ?
O10 C51 C52 116.68(15) . . ?
C53 C52 C51 111.89(16) . . ?
C53 C52 C54 108.46(18) . . ?
C54 C52 C51 106.01(15) . . ?
C55 C52 C51 110.16(16) . . ?
C55 C52 C53 110.05(18) . . ?
C55 C52 C54 110.18(17) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.76(16) . . ?
O11 C56 C57 119.00(15) . . ?
O12 C56 C57 116.24(14) . . ?
C56 C57 C59B 105.7(3) . . ?
C56 C57 C60A 110.3(3) . . ?
C58A C57 C56 107.3(3) . . ?
C58A C57 C60A 108.8(4) . . ?
C58B C57 C56 111.3(3) . . ?
C58B C57 C59B 107.9(4) . . ?
C59A C57 C56 110.2(3) . . ?
C59A C57 C58A 111.9(5) . . ?
C59A C57 C60A 108.3(4) . . ?
C60B C57 C56 110.8(3) . . ?
C60B C57 C58B 109.4(4) . . ?
C60B C57 C59B 111.7(5) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 1481092'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2147(4)
_cell_length_b                   13.1564(5)
_cell_length_c                   23.8767(8)
_cell_angle_alpha                84.904(3)
_cell_angle_beta                 80.795(3)
_cell_angle_gamma                80.717(3)
_cell_volume                     3424.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21450
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      31.7080
_cell_measurement_theta_min      2.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.3211
_exptl_crystal_size_mid          0.2745
_exptl_crystal_size_min          0.2315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            88254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.931
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0387030000
_diffrn_orient_matrix_UB_12      -0.0254565000
_diffrn_orient_matrix_UB_13      -0.0128834000
_diffrn_orient_matrix_UB_21      -0.0451370000
_diffrn_orient_matrix_UB_22      0.0445196000
_diffrn_orient_matrix_UB_23      0.0019345000
_diffrn_orient_matrix_UB_31      0.0257673000
_diffrn_orient_matrix_UB_32      0.0191518000
_diffrn_orient_matrix_UB_33      -0.0271983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16703
_reflns_number_total             23633
_reflns_odcompleteness_completeness 92.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.86
_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, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23633
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.348
_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)+(0.0500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1347
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34598(2) 0.32359(2) 0.87443(2) 0.02831(6) Uani 1 1 d . U . . .
Co2 Co 0.48314(2) 0.35403(2) 0.73208(2) 0.02640(6) Uani 1 1 d . U . . .
Co3A Co 0.63661(19) 0.2718(2) 0.59867(11) 0.0255(2) Uani 0.815(4) 1 d . U P A 1
Co3B Co 0.6143(8) 0.2657(10) 0.5967(5) 0.0284(11) Uani 0.185(4) 1 d . U P A 2
O1 O 0.28545(11) 0.18879(9) 0.89110(5) 0.0345(3) Uani 1 1 d . U . . .
O2 O 0.39374(11) 0.25529(9) 0.79356(5) 0.0303(3) Uani 1 1 d . U . . .
O3 O 0.23367(11) 0.43622(10) 0.84262(5) 0.0373(3) Uani 1 1 d . U . . .
O4 O 0.35755(12) 0.47651(9) 0.76392(6) 0.0409(3) Uani 1 1 d . U . . .
O5 O 0.51915(11) 0.33046(11) 0.87803(5) 0.0389(3) Uani 1 1 d . U . . .
O6 O 0.60712(11) 0.35427(10) 0.78796(5) 0.0382(3) Uani 1 1 d . U . . .
O7 O 0.60935(11) 0.23763(8) 0.68926(5) 0.0305(3) Uani 1 1 d . U . . .
O8 O 0.73997(11) 0.13616(9) 0.60650(5) 0.0316(3) Uani 1 1 d . U . . .
O9 O 0.36057(11) 0.33656(10) 0.67832(5) 0.0379(3) Uani 1 1 d . U . . .
O10 O 0.45746(12) 0.26986(10) 0.59736(5) 0.0403(3) Uani 1 1 d . U . . .
O11 O 0.57240(11) 0.46244(9) 0.68279(5) 0.0370(3) Uani 1 1 d . U . . .
O12 O 0.69029(12) 0.40102(10) 0.60547(5) 0.0398(3) Uani 1 1 d . U . . .
N1 N 0.28655(15) 0.37450(13) 0.96167(7) 0.0403(4) Uani 1 1 d . U . . .
N2A N 0.6884(2) 0.2869(2) 0.50596(11) 0.0336(6) Uani 0.815(4) 1 d . U P A 1
N2B N 0.6451(10) 0.2741(9) 0.5022(5) 0.028(2) Uani 0.185(4) 1 d . U P A 2
C1 C 0.1724(2) 0.3321(3) 0.98774(12) 0.0744(8) Uani 1 1 d . U . . .
H1A H 0.1925 0.2559 0.9910 0.089 Uiso 1 1 calc R . . . .
H1B H 0.1496 0.3553 1.0269 0.089 Uiso 1 1 calc R . . . .
C2 C 0.0646(2) 0.3586(2) 0.95891(13) 0.0766(8) Uani 1 1 d . U . . .
H2A H 0.0847 0.3365 0.9200 0.115 Uiso 1 1 calc GR . . . .
H2B H 0.0386 0.4335 0.9579 0.115 Uiso 1 1 calc GR . . . .
H2C H -0.0018 0.3237 0.9795 0.115 Uiso 1 1 calc GR . . . .
C3 C 0.3812(3) 0.3369(2) 0.99843(10) 0.0690(7) Uani 1 1 d . U . . .
H3A H 0.3481 0.3571 1.0375 0.083 Uiso 1 1 calc R . . . .
H3B H 0.4521 0.3735 0.9851 0.083 Uiso 1 1 calc R . . . .
C4 C 0.4265(2) 0.22409(19) 1.00141(10) 0.0593(6) Uani 1 1 d . U . . .
H4A H 0.4622 0.2027 0.9633 0.089 Uiso 1 1 calc GR . . . .
H4B H 0.3584 0.1864 1.0162 0.089 Uiso 1 1 calc GR . . . .
H4C H 0.4888 0.2089 1.0267 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.2570(3) 0.4886(2) 0.96149(12) 0.0716(8) Uani 1 1 d . U . . .
H5A H 0.2328 0.5084 1.0012 0.086 Uiso 1 1 calc R . . . .
H5B H 0.1860 0.5116 0.9412 0.086 Uiso 1 1 calc R . . . .
C6 C 0.3627(2) 0.54562(18) 0.93352(11) 0.0631(7) Uani 1 1 d . U . . .
H6A H 0.3912 0.5231 0.8950 0.095 Uiso 1 1 calc GR . . . .
H6B H 0.4299 0.5300 0.9560 0.095 Uiso 1 1 calc GR . . . .
H6C H 0.3344 0.6201 0.9317 0.095 Uiso 1 1 calc GR . . . .
C7A C 0.8020(3) 0.3353(2) 0.49031(11) 0.0408(6) Uani 0.815(4) 1 d . U P A 1
H7AA H 0.7832 0.4082 0.5004 0.049 Uiso 0.815(4) 1 calc R . P A 1
H7AB H 0.8262 0.3354 0.4486 0.049 Uiso 0.815(4) 1 calc R . P A 1
C7B C 0.7762(9) 0.2342(9) 0.4810(4) 0.037(2) Uani 0.185(4) 1 d . U P A 2
H7BA H 0.7881 0.2366 0.4389 0.044 Uiso 0.185(4) 1 calc R . P A 2
H7BB H 0.7946 0.1611 0.4950 0.044 Uiso 0.185(4) 1 calc R . P A 2
C8A C 0.9098(3) 0.2824(3) 0.51875(14) 0.0453(7) Uani 0.815(4) 1 d . U P A 1
H8AA H 0.9340 0.2120 0.5064 0.068 Uiso 0.815(4) 1 calc GR . P A 1
H8AB H 0.8863 0.2800 0.5601 0.068 Uiso 0.815(4) 1 calc GR . P A 1
H8AC H 0.9785 0.3212 0.5080 0.068 Uiso 0.815(4) 1 calc GR . P A 1
C8B C 0.8667(11) 0.2961(11) 0.5000(5) 0.037(3) Uani 0.185(4) 1 d . U P A 2
H8BA H 0.8609 0.3644 0.4798 0.056 Uiso 0.185(4) 1 calc GR . P A 2
H8BB H 0.9500 0.2594 0.4913 0.056 Uiso 0.185(4) 1 calc GR . P A 2
H8BC H 0.8466 0.3038 0.5410 0.056 Uiso 0.185(4) 1 calc GR . P A 2
C9A C 0.5866(6) 0.3589(3) 0.4837(3) 0.0462(11) Uani 0.815(4) 1 d . U P A 1
H9AA H 0.5106 0.3284 0.4952 0.055 Uiso 0.815(4) 1 calc R . P A 1
H9AB H 0.5759 0.4241 0.5029 0.055 Uiso 0.815(4) 1 calc R . P A 1
C9B C 0.604(3) 0.3868(15) 0.4858(12) 0.039(4) Uani 0.185(4) 1 d . U P A 2
H9BA H 0.6619 0.4305 0.4943 0.047 Uiso 0.185(4) 1 calc R . P A 2
H9BB H 0.5217 0.4109 0.5065 0.047 Uiso 0.185(4) 1 calc R . P A 2
C10A C 0.5997(6) 0.3848(8) 0.4211(3) 0.0736(18) Uani 0.815(4) 1 d . U P A 1
H10A H 0.5942 0.3237 0.4015 0.110 Uiso 0.815(4) 1 calc GR . P A 1
H10B H 0.6792 0.4074 0.4079 0.110 Uiso 0.815(4) 1 calc GR . P A 1
H10C H 0.5344 0.4404 0.4126 0.110 Uiso 0.815(4) 1 calc GR . P A 1
C10B C 0.601(4) 0.391(4) 0.4112(16) 0.119(15) Uani 0.185(4) 1 d . U P A 2
H10D H 0.5192 0.3821 0.4045 0.179 Uiso 0.185(4) 1 calc GR . P A 2
H10E H 0.6612 0.3353 0.3944 0.179 Uiso 0.185(4) 1 calc GR . P A 2
H10F H 0.6201 0.4577 0.3936 0.179 Uiso 0.185(4) 1 calc GR . P A 2
C11A C 0.7089(2) 0.18435(19) 0.48077(10) 0.0428(7) Uani 0.815(4) 1 d . U P A 1
H11A H 0.7773 0.1401 0.4966 0.051 Uiso 0.815(4) 1 calc R . P A 1
H11B H 0.7339 0.1945 0.4392 0.051 Uiso 0.815(4) 1 calc R . P A 1
C11B C 0.5638(10) 0.2112(8) 0.4814(4) 0.036(2) Uani 0.185(4) 1 d . U P A 2
H11C H 0.5801 0.2141 0.4394 0.043 Uiso 0.185(4) 1 calc R . P A 2
H11D H 0.4778 0.2424 0.4927 0.043 Uiso 0.185(4) 1 calc R . P A 2
C12A C 0.5982(4) 0.1281(3) 0.49138(18) 0.0548(10) Uani 0.815(4) 1 d . U P A 1
H12A H 0.5313 0.1693 0.4739 0.082 Uiso 0.815(4) 1 calc GR . P A 1
H12B H 0.5725 0.1176 0.5324 0.082 Uiso 0.815(4) 1 calc GR . P A 1
H12C H 0.6197 0.0610 0.4746 0.082 Uiso 0.815(4) 1 calc GR . P A 1
C12B C 0.580(2) 0.0957(13) 0.5045(9) 0.068(6) Uani 0.185(4) 1 d . U P A 2
H12D H 0.6591 0.0602 0.4870 0.101 Uiso 0.185(4) 1 calc GR . P A 2
H12E H 0.5143 0.0625 0.4951 0.101 Uiso 0.185(4) 1 calc GR . P A 2
H12F H 0.5772 0.0919 0.5459 0.101 Uiso 0.185(4) 1 calc GR . P A 2
C13 C 0.30050(16) 0.12874(13) 0.84994(7) 0.0307(3) Uani 1 1 d . U . . .
C14 C 0.36083(15) 0.16569(12) 0.79528(7) 0.0277(3) Uani 1 1 d . U . . .
C15 C 0.38299(16) 0.10321(13) 0.74848(7) 0.0316(4) Uani 1 1 d . U . . .
H15 H 0.4211 0.1282 0.7126 0.038 Uiso 1 1 calc R . . . .
C16 C 0.34979(16) 0.00711(14) 0.75474(8) 0.0348(4) Uani 1 1 d . U . . .
C17 C 0.28800(18) -0.02735(14) 0.80872(9) 0.0392(4) Uani 1 1 d . U . . .
H17 H 0.2636 -0.0938 0.8120 0.047 Uiso 1 1 calc R . . . .
C18 C 0.26191(17) 0.02906(14) 0.85576(8) 0.0359(4) Uani 1 1 d . U . . .
C19 C 0.37380(19) -0.06532(15) 0.70609(9) 0.0445(5) Uani 1 1 d . U . . .
C20 C 0.4535(2) -0.02299(19) 0.65399(10) 0.0603(6) Uani 1 1 d . U . . .
H20A H 0.4094 0.0410 0.6384 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.4728 -0.0740 0.6251 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.5294 -0.0089 0.6651 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.2511(2) -0.0785(2) 0.68958(11) 0.0633(7) Uani 1 1 d . U . . .
H21A H 0.1995 -0.1054 0.7229 0.095 Uiso 1 1 calc GR . . . .
H21B H 0.2649 -0.1270 0.6595 0.095 Uiso 1 1 calc GR . . . .
H21C H 0.2103 -0.0116 0.6758 0.095 Uiso 1 1 calc GR . . . .
C22 C 0.4407(3) -0.17043(18) 0.72494(12) 0.0684(7) Uani 1 1 d . U . . .
H22A H 0.5241 -0.1635 0.7298 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.4436 -0.2195 0.6960 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.3972 -0.1957 0.7611 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.1917(2) -0.00803(16) 0.91242(9) 0.0489(5) Uani 1 1 d . U . . .
C24 C 0.1576(3) -0.11632(18) 0.90923(12) 0.0704(8) Uani 1 1 d . U . . .
H24A H 0.1094 -0.1149 0.8783 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.1095 -0.1364 0.9453 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.2323 -0.1663 0.9020 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.0733(2) 0.06741(19) 0.92558(11) 0.0637(7) Uani 1 1 d . U . . .
H25A H 0.0930 0.1358 0.9303 0.096 Uiso 1 1 calc GR . . . .
H25B H 0.0253 0.0428 0.9607 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.0258 0.0719 0.8941 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.2695(3) -0.0141(2) 0.95994(10) 0.0699(7) Uani 1 1 d . U . . .
H26A H 0.3473 -0.0590 0.9496 0.105 Uiso 1 1 calc GR . . . .
H26B H 0.2259 -0.0425 0.9953 0.105 Uiso 1 1 calc GR . . . .
H26C H 0.2853 0.0551 0.9655 0.105 Uiso 1 1 calc GR . . . .
C27 C 0.25867(16) 0.48847(12) 0.79601(7) 0.0303(3) Uani 1 1 d . U . . .
C28 C 0.15888(18) 0.57496(14) 0.78058(9) 0.0419(4) Uani 1 1 d . U . . .
C29A C 0.087(2) 0.5437(18) 0.7385(12) 0.090(6) Uani 0.145(4) 1 d . U P B 2
H29A H 0.1434 0.5204 0.7047 0.136 Uiso 0.145(4) 1 calc GR . P B 2
H29B H 0.0287 0.6029 0.7276 0.136 Uiso 0.145(4) 1 calc GR . P B 2
H29C H 0.0434 0.4874 0.7558 0.136 Uiso 0.145(4) 1 calc GR . P B 2
C29B C 0.0368(3) 0.5358(3) 0.7901(2) 0.0909(14) Uani 0.855(4) 1 d . U P B 1
H29D H 0.0381 0.4834 0.7632 0.136 Uiso 0.855(4) 1 calc GR . P B 1
H29E H -0.0282 0.5934 0.7843 0.136 Uiso 0.855(4) 1 calc GR . P B 1
H29F H 0.0215 0.5053 0.8291 0.136 Uiso 0.855(4) 1 calc GR . P B 1
C30A C 0.2091(16) 0.6680(12) 0.7615(9) 0.066(5) Uani 0.145(4) 1 d . U P B 2
H30A H 0.2142 0.7058 0.7944 0.099 Uiso 0.145(4) 1 calc GR . P B 2
H30B H 0.1564 0.7113 0.7369 0.099 Uiso 0.145(4) 1 calc GR . P B 2
H30C H 0.2911 0.6505 0.7401 0.099 Uiso 0.145(4) 1 calc GR . P B 2
C30B C 0.1883(3) 0.6127(2) 0.71822(13) 0.0707(10) Uani 0.855(4) 1 d . U P B 1
H30D H 0.2677 0.6371 0.7118 0.106 Uiso 0.855(4) 1 calc GR . P B 1
H30E H 0.1249 0.6693 0.7089 0.106 Uiso 0.855(4) 1 calc GR . P B 1
H30F H 0.1911 0.5558 0.6940 0.106 Uiso 0.855(4) 1 calc GR . P B 1
C31A C 0.0641(16) 0.6069(14) 0.8414(8) 0.066(5) Uani 0.145(4) 1 d . U P B 2
H31A H 0.0323 0.5453 0.8601 0.099 Uiso 0.145(4) 1 calc GR . P B 2
H31B H -0.0041 0.6591 0.8322 0.099 Uiso 0.145(4) 1 calc GR . P B 2
H31C H 0.1092 0.6348 0.8669 0.099 Uiso 0.145(4) 1 calc GR . P B 2
C31B C 0.1571(4) 0.6636(2) 0.81769(15) 0.0768(11) Uani 0.855(4) 1 d . U P B 1
H31D H 0.1278 0.6431 0.8573 0.115 Uiso 0.855(4) 1 calc GR . P B 1
H31E H 0.1025 0.7241 0.8049 0.115 Uiso 0.855(4) 1 calc GR . P B 1
H31F H 0.2399 0.6807 0.8147 0.115 Uiso 0.855(4) 1 calc GR . P B 1
C32 C 0.60984(16) 0.34262(13) 0.84001(8) 0.0327(4) Uani 1 1 d . U . . .
C33 C 0.73109(18) 0.34770(17) 0.86066(9) 0.0450(5) Uani 1 1 d . U . . .
C34 C 0.7372(2) 0.4632(2) 0.86302(12) 0.0675(7) Uani 1 1 d . U . . .
H34A H 0.7326 0.4979 0.8252 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.8143 0.4714 0.8752 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.6686 0.4939 0.8901 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.83775(19) 0.2995(2) 0.81910(11) 0.0648(7) Uani 1 1 d . U . . .
H35A H 0.8351 0.2255 0.8187 0.097 Uiso 1 1 calc GR . . . .
H35B H 0.9146 0.3095 0.8309 0.097 Uiso 1 1 calc GR . . . .
H35C H 0.8324 0.3324 0.7809 0.097 Uiso 1 1 calc GR . . . .
C36 C 0.7363(2) 0.2939(3) 0.91975(11) 0.0744(8) Uani 1 1 d . U . . .
H36A H 0.6722 0.3294 0.9472 0.112 Uiso 1 1 calc GR . . . .
H36B H 0.8163 0.2957 0.9309 0.112 Uiso 1 1 calc GR . . . .
H36C H 0.7238 0.2220 0.9192 0.112 Uiso 1 1 calc GR . . . .
C37 C 0.67062(15) 0.15017(12) 0.70350(7) 0.0275(3) Uani 1 1 d . U . . .
C38 C 0.74307(15) 0.09355(12) 0.65703(7) 0.0277(3) Uani 1 1 d . U . . .
C39 C 0.81168(15) -0.00582(12) 0.66891(8) 0.0306(3) Uani 1 1 d . U . . .
C40 C 0.80082(17) -0.04273(13) 0.72453(8) 0.0357(4) Uani 1 1 d . U . . .
H40 H 0.8453 -0.1086 0.7331 0.043 Uiso 1 1 calc R . . . .
C41 C 0.72745(17) 0.01045(14) 0.77078(8) 0.0344(4) Uani 1 1 d . U . . .
C42 C 0.66629(16) 0.10649(13) 0.76003(7) 0.0321(4) Uani 1 1 d . U . . .
H42 H 0.6206 0.1443 0.7905 0.039 Uiso 1 1 calc R . . . .
C43 C 0.89012(17) -0.06573(13) 0.62041(8) 0.0382(4) Uani 1 1 d . U . . .
C44 C 0.8087(2) -0.09015(16) 0.57933(10) 0.0502(5) Uani 1 1 d . U . . .
H44A H 0.7495 -0.1330 0.5996 0.075 Uiso 1 1 calc GR . . . .
H44B H 0.8592 -0.1274 0.5480 0.075 Uiso 1 1 calc GR . . . .
H44C H 0.7650 -0.0257 0.5641 0.075 Uiso 1 1 calc GR . . . .
C45 C 0.95856(19) -0.16798(15) 0.64300(10) 0.0512(5) Uani 1 1 d . U . . .
H45A H 1.0100 -0.1540 0.6701 0.077 Uiso 1 1 calc GR . . . .
H45B H 1.0099 -0.2034 0.6112 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.8994 -0.2118 0.6621 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.98637(18) -0.00105(16) 0.58918(10) 0.0501(5) Uani 1 1 d . U . . .
H46A H 0.9452 0.0636 0.5729 0.075 Uiso 1 1 calc GR . . . .
H46B H 1.0377 -0.0400 0.5587 0.075 Uiso 1 1 calc GR . . . .
H46C H 1.0374 0.0144 0.6161 0.075 Uiso 1 1 calc GR . . . .
C47 C 0.7208(2) -0.04363(16) 0.83088(8) 0.0448(5) Uani 1 1 d . U . . .
C48 C 0.8474(3) -0.0615(3) 0.84843(12) 0.0810(9) Uani 1 1 d . U . . .
H48A H 0.8432 -0.0936 0.8872 0.122 Uiso 1 1 calc GR . . . .
H48B H 0.8775 0.0047 0.8471 0.122 Uiso 1 1 calc GR . . . .
H48C H 0.9031 -0.1071 0.8223 0.122 Uiso 1 1 calc GR . . . .
C49 C 0.6757(3) -0.1467(2) 0.83023(11) 0.0865(10) Uani 1 1 d . U . . .
H49A H 0.6669 -0.1798 0.8688 0.130 Uiso 1 1 calc GR . . . .
H49B H 0.7348 -0.1915 0.8049 0.130 Uiso 1 1 calc GR . . . .
H49C H 0.5965 -0.1351 0.8165 0.130 Uiso 1 1 calc GR . . . .
C50 C 0.6344(3) 0.0215(2) 0.87475(10) 0.0704(8) Uani 1 1 d . U . . .
H50A H 0.5515 0.0321 0.8649 0.106 Uiso 1 1 calc GR . . . .
H50B H 0.6618 0.0885 0.8749 0.106 Uiso 1 1 calc GR . . . .
H50C H 0.6344 -0.0143 0.9125 0.106 Uiso 1 1 calc GR . . . .
C51 C 0.36279(17) 0.29894(13) 0.63184(8) 0.0333(4) Uani 1 1 d . U . . .
C52 C 0.23876(18) 0.29165(16) 0.61333(9) 0.0422(4) Uani 1 1 d . U . . .
C53 C 0.2513(2) 0.2124(2) 0.56889(12) 0.0670(7) Uani 1 1 d . U . . .
H53A H 0.3099 0.2304 0.5359 0.100 Uiso 1 1 calc GR . . . .
H53B H 0.1717 0.2123 0.5570 0.100 Uiso 1 1 calc GR . . . .
H53C H 0.2805 0.1437 0.5853 0.100 Uiso 1 1 calc GR . . . .
C54 C 0.1949(2) 0.39880(18) 0.58632(11) 0.0593(6) Uani 1 1 d . U . . .
H54A H 0.1885 0.4508 0.6140 0.089 Uiso 1 1 calc GR . . . .
H54B H 0.1147 0.3992 0.5749 0.089 Uiso 1 1 calc GR . . . .
H54C H 0.2535 0.4146 0.5529 0.089 Uiso 1 1 calc GR . . . .
C55 C 0.1470(2) 0.2653(2) 0.66472(11) 0.0616(6) Uani 1 1 d . U . . .
H55A H 0.1780 0.1990 0.6832 0.092 Uiso 1 1 calc GR . . . .
H55B H 0.0689 0.2608 0.6523 0.092 Uiso 1 1 calc GR . . . .
H55C H 0.1350 0.3193 0.6917 0.092 Uiso 1 1 calc GR . . . .
C56 C 0.66140(16) 0.46398(13) 0.64473(7) 0.0313(4) Uani 1 1 d . U . . .
C57 C 0.74337(18) 0.54611(15) 0.64358(9) 0.0417(4) Uani 1 1 d . U . . .
C58A C 0.7170(13) 0.6250(8) 0.5949(5) 0.090(3) Uani 0.468(13) 1 d . U P C 2
H58A H 0.7194 0.5892 0.5604 0.134 Uiso 0.468(13) 1 calc GR . P C 2
H58B H 0.7787 0.6713 0.5884 0.134 Uiso 0.468(13) 1 calc GR . P C 2
H58C H 0.6358 0.6651 0.6046 0.134 Uiso 0.468(13) 1 calc GR . P C 2
C58B C 0.7868(11) 0.5844(7) 0.5828(3) 0.083(3) Uani 0.532(13) 1 d . U P C 1
H58D H 0.8324 0.5263 0.5616 0.124 Uiso 0.532(13) 1 calc GR . P C 1
H58E H 0.8399 0.6365 0.5832 0.124 Uiso 0.532(13) 1 calc GR . P C 1
H58F H 0.7160 0.6149 0.5645 0.124 Uiso 0.532(13) 1 calc GR . P C 1
C59A C 0.8759(7) 0.4981(9) 0.6363(7) 0.090(3) Uani 0.468(13) 1 d . U P C 2
H59A H 0.8862 0.4363 0.6622 0.135 Uiso 0.468(13) 1 calc GR . P C 2
H59B H 0.9256 0.5478 0.6451 0.135 Uiso 0.468(13) 1 calc GR . P C 2
H59C H 0.9021 0.4791 0.5970 0.135 Uiso 0.468(13) 1 calc GR . P C 2
C59B C 0.8556(8) 0.4924(7) 0.6691(5) 0.079(2) Uani 0.532(13) 1 d . U P C 1
H59D H 0.8324 0.4765 0.7099 0.119 Uiso 0.532(13) 1 calc GR . P C 1
H59E H 0.9181 0.5380 0.6634 0.119 Uiso 0.532(13) 1 calc GR . P C 1
H59F H 0.8882 0.4283 0.6503 0.119 Uiso 0.532(13) 1 calc GR . P C 1
C60A C 0.7135(9) 0.6014(7) 0.6998(3) 0.062(2) Uani 0.468(13) 1 d . U P C 2
H60A H 0.6256 0.6259 0.7074 0.093 Uiso 0.468(13) 1 calc GR . P C 2
H60B H 0.7584 0.6602 0.6964 0.093 Uiso 0.468(13) 1 calc GR . P C 2
H60C H 0.7377 0.5531 0.7310 0.093 Uiso 0.468(13) 1 calc GR . P C 2
C60B C 0.6784(8) 0.6361(6) 0.6765(5) 0.080(3) Uani 0.532(13) 1 d . U P C 1
H60D H 0.6083 0.6695 0.6585 0.120 Uiso 0.532(13) 1 calc GR . P C 1
H60E H 0.7347 0.6857 0.6769 0.120 Uiso 0.532(13) 1 calc GR . P C 1
H60F H 0.6500 0.6117 0.7156 0.120 Uiso 0.532(13) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9851(12) . ?
Co1 O2 2.1550(11) . ?
Co1 O3 1.9654(13) . ?
Co1 O5 1.9746(13) . ?
Co1 N1 2.2118(15) . ?
Co2 O2 2.1114(11) . ?
Co2 O4 2.0740(12) . ?
Co2 O6 2.0758(13) . ?
Co2 O7 2.1235(11) . ?
Co2 O9 2.0757(13) . ?
Co2 O11 2.0511(12) . ?
Co3A O7 2.153(3) . ?
Co3A O8 1.977(3) . ?
Co3A O10 2.019(2) . ?
Co3A O12 1.920(3) . ?
Co3A N2A 2.196(4) . ?
Co3B O7 2.203(12) . ?
Co3B O8 2.051(12) . ?
Co3B O10 1.748(9) . ?
Co3B O12 2.134(10) . ?
Co3B N2B 2.221(16) . ?
O1 C13 1.288(2) . ?
O2 C14 1.2863(19) . ?
O3 C27 1.271(2) . ?
O4 C27 1.239(2) . ?
O5 C32 1.271(2) . ?
O6 C32 1.243(2) . ?
O7 C37 1.2891(19) . ?
O8 C38 1.288(2) . ?
O9 C51 1.250(2) . ?
O10 C51 1.264(2) . ?
O11 C56 1.239(2) . ?
O12 C56 1.274(2) . ?
N1 C1 1.500(3) . ?
N1 C3 1.481(3) . ?
N1 C5 1.484(3) . ?
N2A C7A 1.495(4) . ?
N2A C9A 1.495(6) . ?
N2A C11A 1.495(4) . ?
N2B C7B 1.502(15) . ?
N2B C9B 1.52(3) . ?
N2B C11B 1.491(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.465(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.489(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.535(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.522(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.543(16) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.494(9) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.78(5) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C12A 1.522(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.562(17) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.452(2) . ?
C13 C18 1.435(2) . ?
C14 C15 1.412(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(2) . ?
C16 C17 1.435(3) . ?
C16 C19 1.531(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(3) . ?
C18 C23 1.534(3) . ?
C19 C20 1.529(3) . ?
C19 C21 1.531(3) . ?
C19 C22 1.530(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.545(3) . ?
C23 C25 1.531(3) . ?
C23 C26 1.528(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.526(2) . ?
C28 C29A 1.50(2) . ?
C28 C29B 1.516(4) . ?
C28 C30A 1.438(16) . ?
C28 C30B 1.529(4) . ?
C28 C31A 1.698(17) . ?
C28 C31B 1.522(4) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 C33 1.532(3) . ?
C33 C34 1.539(3) . ?
C33 C35 1.518(3) . ?
C33 C36 1.527(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.452(2) . ?
C37 C42 1.416(2) . ?
C38 C39 1.436(2) . ?
C39 C40 1.366(3) . ?
C39 C43 1.533(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.431(3) . ?
C41 C42 1.361(2) . ?
C41 C47 1.540(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.529(3) . ?
C43 C45 1.536(3) . ?
C43 C46 1.540(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.520(3) . ?
C47 C49 1.524(3) . ?
C47 C50 1.529(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.545(3) . ?
C52 C53 1.528(3) . ?
C52 C54 1.537(3) . ?
C52 C55 1.523(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.523(3) . ?
C57 C58A 1.520(8) . ?
C57 C58B 1.523(6) . ?
C57 C59A 1.508(8) . ?
C57 C59B 1.528(8) . ?
C57 C60A 1.547(7) . ?
C57 C60B 1.501(6) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.55(5) . . ?
O1 Co1 N1 94.73(6) . . ?
O2 Co1 N1 172.28(5) . . ?
O3 Co1 O1 115.88(6) . . ?
O3 Co1 O2 91.34(5) . . ?
O3 Co1 O5 124.17(6) . . ?
O3 Co1 N1 92.04(6) . . ?
O5 Co1 O1 119.10(6) . . ?
O5 Co1 O2 91.29(5) . . ?
O5 Co1 N1 92.55(6) . . ?
O2 Co2 O7 97.24(4) . . ?
O4 Co2 O2 88.18(5) . . ?
O4 Co2 O6 96.91(5) . . ?
O4 Co2 O7 172.85(5) . . ?
O4 Co2 O9 87.24(5) . . ?
O6 Co2 O2 87.02(5) . . ?
O6 Co2 O7 88.06(5) . . ?
O9 Co2 O2 88.45(5) . . ?
O9 Co2 O6 173.75(5) . . ?
O9 Co2 O7 88.25(5) . . ?
O11 Co2 O2 171.12(5) . . ?
O11 Co2 O4 86.70(5) . . ?
O11 Co2 O6 86.40(5) . . ?
O11 Co2 O7 88.49(5) . . ?
O11 Co2 O9 98.54(5) . . ?
O7 Co3A N2A 171.05(15) . . ?
O8 Co3A O7 77.81(10) . . ?
O8 Co3A O10 116.43(13) . . ?
O8 Co3A N2A 93.47(13) . . ?
O10 Co3A O7 89.90(11) . . ?
O10 Co3A N2A 95.90(11) . . ?
O12 Co3A O7 92.84(11) . . ?
O12 Co3A O8 123.78(11) . . ?
O12 Co3A O10 118.88(14) . . ?
O12 Co3A N2A 90.34(13) . . ?
O7 Co3B N2B 170.8(7) . . ?
O8 Co3B O7 75.2(4) . . ?
O8 Co3B O12 110.4(4) . . ?
O8 Co3B N2B 95.7(6) . . ?
O10 Co3B O7 95.9(5) . . ?
O10 Co3B O8 126.5(6) . . ?
O10 Co3B O12 121.5(6) . . ?
O10 Co3B N2B 90.6(5) . . ?
O12 Co3B O7 85.9(4) . . ?
O12 Co3B N2B 96.3(6) . . ?
C13 O1 Co1 117.42(11) . . ?
Co2 O2 Co1 110.99(5) . . ?
C14 O2 Co1 112.26(10) . . ?
C14 O2 Co2 136.74(10) . . ?
C27 O3 Co1 125.06(11) . . ?
C27 O4 Co2 137.25(11) . . ?
C32 O5 Co1 132.72(12) . . ?
C32 O6 Co2 138.43(12) . . ?
Co2 O7 Co3A 111.77(9) . . ?
Co2 O7 Co3B 110.0(3) . . ?
C37 O7 Co2 136.25(10) . . ?
C37 O7 Co3A 111.93(12) . . ?
C37 O7 Co3B 113.0(3) . . ?
C38 O8 Co3A 117.51(12) . . ?
C38 O8 Co3B 117.8(4) . . ?
C51 O9 Co2 138.09(12) . . ?
C51 O10 Co3A 132.26(14) . . ?
C51 O10 Co3B 134.7(4) . . ?
C56 O11 Co2 137.69(11) . . ?
C56 O12 Co3A 130.58(14) . . ?
C56 O12 Co3B 128.6(3) . . ?
C1 N1 Co1 110.07(14) . . ?
C3 N1 Co1 111.09(13) . . ?
C3 N1 C1 107.7(2) . . ?
C3 N1 C5 109.78(19) . . ?
C5 N1 Co1 111.22(14) . . ?
C5 N1 C1 106.9(2) . . ?
C7A N2A Co3A 110.97(18) . . ?
C9A N2A Co3A 106.1(3) . . ?
C9A N2A C7A 107.6(3) . . ?
C11A N2A Co3A 111.37(19) . . ?
C11A N2A C7A 108.8(2) . . ?
C11A N2A C9A 111.9(3) . . ?
C7B N2B Co3B 109.9(7) . . ?
C7B N2B C9B 115.3(14) . . ?
C9B N2B Co3B 103.8(12) . . ?
C11B N2B Co3B 109.6(7) . . ?
C11B N2B C7B 109.7(9) . . ?
C11B N2B C9B 108.3(13) . . ?
N1 C1 H1A 107.8 . . ?
N1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
C2 C1 N1 118.1(2) . . ?
C2 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.0 . . ?
N1 C3 H3B 108.0 . . ?
N1 C3 C4 117.1(2) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
N1 C5 C6 114.0(2) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.6 . . ?
N2A C7A H7AB 108.6 . . ?
N2A C7A C8A 114.7(2) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.6 . . ?
C8A C7A H7AB 108.6 . . ?
N2B C7B H7BA 109.0 . . ?
N2B C7B H7BB 109.0 . . ?
N2B C7B C8B 113.0(9) . . ?
H7BA C7B H7BB 107.8 . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 108.0 . . ?
N2A C9A H9AB 108.0 . . ?
H9AA C9A H9AB 107.2 . . ?
C10A C9A N2A 117.4(5) . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
N2B C9B H9BA 110.8 . . ?
N2B C9B H9BB 110.8 . . ?
N2B C9B C10B 105(2) . . ?
H9BA C9B H9BB 108.9 . . ?
C10B C9B H9BA 110.8 . . ?
C10B C9B H9BB 110.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.6 . . ?
N2A C11A H11B 108.6 . . ?
N2A C11A C12A 114.4(2) . . ?
H11A C11A H11B 107.6 . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A H11B 108.6 . . ?
N2B C11B H11C 108.7 . . ?
N2B C11B H11D 108.7 . . ?
N2B C11B C12B 114.0(12) . . ?
H11C C11B H11D 107.6 . . ?
C12B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.93(15) . . ?
O1 C13 C18 123.58(16) . . ?
C18 C13 C14 119.49(15) . . ?
O2 C14 C13 115.84(14) . . ?
O2 C14 C15 123.95(15) . . ?
C15 C14 C13 120.18(15) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.08(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 118.99(16) . . ?
C15 C16 C19 122.66(17) . . ?
C17 C16 C19 118.34(16) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.34(17) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.82(16) . . ?
C17 C18 C13 116.86(16) . . ?
C17 C18 C23 123.30(17) . . ?
C20 C19 C16 111.82(16) . . ?
C20 C19 C21 109.2(2) . . ?
C20 C19 C22 107.45(19) . . ?
C21 C19 C16 108.59(17) . . ?
C22 C19 C16 110.14(18) . . ?
C22 C19 C21 109.67(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 111.36(18) . . ?
C25 C23 C18 108.45(17) . . ?
C25 C23 C24 108.1(2) . . ?
C26 C23 C18 110.38(18) . . ?
C26 C23 C24 107.9(2) . . ?
C26 C23 C25 110.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.09(15) . . ?
O4 C27 O3 125.21(16) . . ?
O4 C27 C28 118.65(16) . . ?
C27 C28 C30B 109.93(18) . . ?
C27 C28 C31A 108.0(6) . . ?
C29A C28 C27 112.2(8) . . ?
C29A C28 C31A 109.9(13) . . ?
C29B C28 C27 109.79(18) . . ?
C29B C28 C30B 109.3(3) . . ?
C29B C28 C31B 111.3(3) . . ?
C30A C28 C27 110.7(7) . . ?
C30A C28 C29A 112.2(14) . . ?
C30A C28 C31A 103.5(10) . . ?
C31B C28 C27 107.6(2) . . ?
C31B C28 C30B 108.8(2) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.76(16) . . ?
O6 C32 O5 125.53(17) . . ?
O6 C32 C33 117.66(16) . . ?
C32 C33 C34 105.78(18) . . ?
C35 C33 C32 110.49(17) . . ?
C35 C33 C34 109.7(2) . . ?
C35 C33 C36 109.7(2) . . ?
C36 C33 C32 111.64(17) . . ?
C36 C33 C34 109.5(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.90(14) . . ?
O7 C37 C42 124.07(15) . . ?
C42 C37 C38 119.96(14) . . ?
O8 C38 C37 116.84(14) . . ?
O8 C38 C39 123.52(14) . . ?
C39 C38 C37 119.63(15) . . ?
C38 C39 C43 120.22(16) . . ?
C40 C39 C38 116.49(15) . . ?
C40 C39 C43 123.29(15) . . ?
C39 C40 H40 117.6 . . ?
C39 C40 C41 124.82(16) . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C47 118.50(16) . . ?
C42 C41 C40 118.88(16) . . ?
C42 C41 C47 122.62(17) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.13(16) . . ?
C41 C42 H42 119.9 . . ?
C39 C43 C45 111.33(16) . . ?
C39 C43 C46 109.45(15) . . ?
C44 C43 C39 109.67(15) . . ?
C44 C43 C45 108.29(16) . . ?
C44 C43 C46 110.46(18) . . ?
C45 C43 C46 107.62(16) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.12(19) . . ?
C48 C47 C49 109.8(2) . . ?
C48 C47 C50 108.1(2) . . ?
C49 C47 C41 109.07(18) . . ?
C49 C47 C50 108.9(2) . . ?
C50 C47 C41 111.78(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 125.88(17) . . ?
O9 C51 C52 117.38(16) . . ?
O10 C51 C52 116.68(16) . . ?
C53 C52 C51 111.91(17) . . ?
C53 C52 C54 108.48(19) . . ?
C54 C52 C51 105.99(17) . . ?
C55 C52 C51 110.37(17) . . ?
C55 C52 C53 110.1(2) . . ?
C55 C52 C54 109.90(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.51(17) . . ?
O11 C56 C57 119.03(16) . . ?
O12 C56 C57 116.46(15) . . ?
C56 C57 C59B 105.8(4) . . ?
C56 C57 C60A 110.3(3) . . ?
C58A C57 C56 107.6(4) . . ?
C58A C57 C60A 108.6(5) . . ?
C58B C57 C56 111.1(3) . . ?
C58B C57 C59B 107.6(4) . . ?
C59A C57 C56 110.6(4) . . ?
C59A C57 C58A 111.3(5) . . ?
C59A C57 C60A 108.5(5) . . ?
C60B C57 C56 111.2(3) . . ?
C60B C57 C58B 109.2(4) . . ?
C60B C57 C59B 111.7(5) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_225K
_database_code_depnum_ccdc_archive 'CCDC 1481093'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 O10 C40 H40'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2253(3)
_cell_length_b                   13.1918(5)
_cell_length_c                   23.8945(6)
_cell_angle_alpha                84.898(3)
_cell_angle_beta                 80.845(2)
_cell_angle_gamma                80.685(3)
_cell_volume                     3439.93(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16610
_cell_measurement_temperature    225.01(15)
_cell_measurement_theta_max      30.8860
_cell_measurement_theta_min      2.6000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1844
_diffrn_reflns_av_unetI/netI     0.1216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            86752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.985
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      225.01(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00   13.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -77.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   58.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   77.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0927  178.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427  -57.0000   60.0000 103

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega  -50.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.3427   57.0000  -60.0000 104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0391099000
_diffrn_orient_matrix_UB_12      -0.0249535000
_diffrn_orient_matrix_UB_13      -0.0128539000
_diffrn_orient_matrix_UB_21      -0.0448562000
_diffrn_orient_matrix_UB_22      0.0445632000
_diffrn_orient_matrix_UB_23      0.0021783000
_diffrn_orient_matrix_UB_31      0.0254818000
_diffrn_orient_matrix_UB_32      0.0193078000
_diffrn_orient_matrix_UB_33      -0.0271647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11096
_reflns_number_total             23763
_reflns_odcompleteness_completeness 91.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.91
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         23763
_refine_ls_number_restraints     864
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.009
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2559
_refine_ls_wR_factor_ref         0.3543
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(1)
 Sof(C58B)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59B)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(C60B)=Sof(H60D)=Sof(H60E)=Sof(H60F)=FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=1-FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(Co3B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(3)
 Sof(Co3A)=Sof(N2A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
 C9A(H9AA,H9AB), C9B(H9BA,H9BB), C11A(H11A,H11B), C11B(H11C,H11D)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8A(H8AA,H8AB,H8AC),
 C8B(H8BA,H8BB,H8BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F), C12A(H12A,
 H12B,H12C), C12B(H12D,H12E,H12F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C),
 C30B(H30D,H30E,H30F), C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58A(H58A,H58B,H58C), C58B(H58D,H58E,H58F), C59A(H59A,H59B,H59C),
 C59B(H59D,H59E,H59F), C60A(H60A,H60B,H60C), C60B(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.34645(4) 0.32309(4) 0.87415(2) 0.03873(15) Uani 1 1 d . U . . .
Co2 Co 0.48304(4) 0.35335(3) 0.73193(2) 0.03621(15) Uani 1 1 d . U . . .
Co3A Co 0.6368(3) 0.2690(3) 0.60028(12) 0.0343(4) Uani 0.770(7) 1 d . U P A 1
Co3B Co 0.6185(9) 0.2736(9) 0.5918(4) 0.0331(11) Uani 0.230(7) 1 d . U P A 2
O1 O 0.2868(2) 0.1883(2) 0.89088(11) 0.0461(6) Uani 1 1 d . U . . .
O2 O 0.3940(2) 0.25472(18) 0.79345(10) 0.0395(5) Uani 1 1 d . U . . .
O3 O 0.2343(2) 0.4357(2) 0.84268(11) 0.0480(6) Uani 1 1 d . U . . .
O4 O 0.3575(2) 0.4750(2) 0.76368(13) 0.0523(7) Uani 1 1 d . U . . .
O5 O 0.5193(2) 0.3301(2) 0.87756(11) 0.0514(7) Uani 1 1 d . U . . .
O6 O 0.6072(2) 0.3538(2) 0.78783(11) 0.0491(6) Uani 1 1 d . U . . .
O7 O 0.6086(2) 0.23711(18) 0.68926(10) 0.0412(5) Uani 1 1 d . U . . .
O8 O 0.7394(2) 0.13578(19) 0.60685(11) 0.0432(5) Uani 1 1 d . U . . .
O9 O 0.3605(2) 0.3360(2) 0.67797(12) 0.0489(6) Uani 1 1 d . U . . .
O10 O 0.4575(2) 0.2690(2) 0.59726(12) 0.0518(7) Uani 1 1 d . U . . .
O11 O 0.5721(2) 0.4616(2) 0.68225(12) 0.0475(6) Uani 1 1 d . U . . .
O12 O 0.6891(2) 0.4004(2) 0.60541(11) 0.0506(6) Uani 1 1 d . U . . .
N1 N 0.2879(3) 0.3734(3) 0.96122(14) 0.0521(8) Uani 1 1 d . U . . .
N2A N 0.6884(4) 0.2864(4) 0.5064(2) 0.0436(11) Uani 0.770(7) 1 d . U P A 1
N2B N 0.6463(18) 0.2716(15) 0.5028(7) 0.046(3) Uani 0.230(7) 1 d . U P A 2
C1 C 0.1732(5) 0.3321(6) 0.9864(2) 0.0888(17) Uani 1 1 d . U . . .
H1A H 0.1933 0.2569 0.9898 0.107 Uiso 1 1 calc R . . . .
H1B H 0.1508 0.3550 1.0251 0.107 Uiso 1 1 calc R . . . .
C2 C 0.0654(5) 0.3566(5) 0.9590(3) 0.0905(18) Uani 1 1 d . U . . .
H2A H 0.0846 0.3357 0.9203 0.136 Uiso 1 1 calc GR . . . .
H2B H 0.0376 0.4302 0.9586 0.136 Uiso 1 1 calc GR . . . .
H2C H 0.0016 0.3204 0.9796 0.136 Uiso 1 1 calc GR . . . .
C3 C 0.3811(6) 0.3368(5) 0.9979(2) 0.0878(16) Uani 1 1 d . U . . .
H3A H 0.3479 0.3569 1.0365 0.105 Uiso 1 1 calc R . . . .
H3B H 0.4512 0.3728 0.9848 0.105 Uiso 1 1 calc R . . . .
C4 C 0.4262(5) 0.2239(5) 1.0010(2) 0.0777(14) Uani 1 1 d . U . . .
H4A H 0.4715 0.2044 0.9646 0.117 Uiso 1 1 calc GR . . . .
H4B H 0.3573 0.1865 1.0105 0.117 Uiso 1 1 calc GR . . . .
H4C H 0.4790 0.2075 1.0300 0.117 Uiso 1 1 calc GR . . . .
C5 C 0.2567(6) 0.4907(4) 0.9606(3) 0.0887(17) Uani 1 1 d . U . . .
H5A H 0.1877 0.5132 0.9396 0.106 Uiso 1 1 calc R . . . .
H5B H 0.2313 0.5110 0.9996 0.106 Uiso 1 1 calc R . . . .
C6 C 0.3626(5) 0.5444(4) 0.9336(3) 0.0795(15) Uani 1 1 d . U . . .
H6A H 0.3874 0.5255 0.8947 0.119 Uiso 1 1 calc GR . . . .
H6B H 0.4304 0.5240 0.9548 0.119 Uiso 1 1 calc GR . . . .
H6C H 0.3380 0.6184 0.9340 0.119 Uiso 1 1 calc GR . . . .
C7A C 0.8014(5) 0.3352(4) 0.4904(2) 0.0498(13) Uani 0.770(7) 1 d . U P A 1
H7AA H 0.7827 0.4073 0.5001 0.060 Uiso 0.770(7) 1 calc R . P A 1
H7AB H 0.8254 0.3347 0.4491 0.060 Uiso 0.770(7) 1 calc R . P A 1
C7B C 0.7779(15) 0.2349(15) 0.4820(6) 0.046(4) Uani 0.230(7) 1 d . U P A 2
H7BA H 0.7962 0.1621 0.4946 0.055 Uiso 0.230(7) 1 calc R . P A 2
H7BB H 0.7894 0.2393 0.4404 0.055 Uiso 0.230(7) 1 calc R . P A 2
C8A C 0.9101(6) 0.2821(6) 0.5195(3) 0.0584(17) Uani 0.770(7) 1 d . U P A 1
H8AA H 0.9389 0.2147 0.5049 0.088 Uiso 0.770(7) 1 calc GR . P A 1
H8AB H 0.8844 0.2745 0.5601 0.088 Uiso 0.770(7) 1 calc GR . P A 1
H8AC H 0.9755 0.3236 0.5117 0.088 Uiso 0.770(7) 1 calc GR . P A 1
C8B C 0.869(2) 0.291(3) 0.5006(11) 0.074(9) Uani 0.230(7) 1 d . U P A 2
H8BA H 0.8272 0.3553 0.5157 0.111 Uiso 0.230(7) 1 calc GR . P A 2
H8BB H 0.9293 0.3050 0.4683 0.111 Uiso 0.230(7) 1 calc GR . P A 2
H8BC H 0.9082 0.2489 0.5297 0.111 Uiso 0.230(7) 1 calc GR . P A 2
C9A C 0.5866(8) 0.3590(6) 0.4837(4) 0.0526(18) Uani 0.770(7) 1 d . U P A 1
H9AA H 0.5114 0.3288 0.4949 0.063 Uiso 0.770(7) 1 calc R . P A 1
H9AB H 0.5759 0.4231 0.5029 0.063 Uiso 0.770(7) 1 calc R . P A 1
C9B C 0.606(3) 0.389(2) 0.4854(13) 0.049(5) Uani 0.230(7) 1 d . U P A 2
H9BA H 0.6615 0.4315 0.4963 0.058 Uiso 0.230(7) 1 calc R . P A 2
H9BB H 0.5228 0.4127 0.5028 0.058 Uiso 0.230(7) 1 calc R . P A 2
C10A C 0.5977(16) 0.3861(14) 0.4223(4) 0.100(5) Uani 0.770(7) 1 d . U P A 1
H10A H 0.5735 0.3322 0.4034 0.150 Uiso 0.770(7) 1 calc GR . P A 1
H10B H 0.6817 0.3935 0.4075 0.150 Uiso 0.770(7) 1 calc GR . P A 1
H10C H 0.5452 0.4506 0.4153 0.150 Uiso 0.770(7) 1 calc GR . P A 1
C10B C 0.618(5) 0.390(4) 0.4097(14) 0.068(9) Uani 0.230(7) 1 d . U P A 2
H10D H 0.5366 0.4055 0.3989 0.102 Uiso 0.230(7) 1 calc GR . P A 2
H10E H 0.6561 0.3226 0.3971 0.102 Uiso 0.230(7) 1 calc GR . P A 2
H10F H 0.6664 0.4415 0.3920 0.102 Uiso 0.230(7) 1 calc GR . P A 2
C11A C 0.7086(5) 0.1844(4) 0.4812(2) 0.0526(14) Uani 0.770(7) 1 d . U P A 1
H11A H 0.7340 0.1947 0.4402 0.063 Uiso 0.770(7) 1 calc R . P A 1
H11B H 0.7762 0.1408 0.4970 0.063 Uiso 0.770(7) 1 calc R . P A 1
C11B C 0.5612(17) 0.2139(14) 0.4807(6) 0.048(4) Uani 0.230(7) 1 d . U P A 2
H11C H 0.5784 0.2157 0.4391 0.057 Uiso 0.230(7) 1 calc R . P A 2
H11D H 0.4767 0.2465 0.4915 0.057 Uiso 0.230(7) 1 calc R . P A 2
C12A C 0.6017(9) 0.1280(7) 0.4906(4) 0.067(2) Uani 0.770(7) 1 d . U P A 1
H12A H 0.5357 0.1680 0.4729 0.100 Uiso 0.770(7) 1 calc GR . P A 1
H12B H 0.5751 0.1172 0.5310 0.100 Uiso 0.770(7) 1 calc GR . P A 1
H12C H 0.6248 0.0619 0.4739 0.100 Uiso 0.770(7) 1 calc GR . P A 1
C12B C 0.577(3) 0.101(2) 0.5053(13) 0.062(7) Uani 0.230(7) 1 d . U P A 2
H12D H 0.6278 0.0577 0.4773 0.093 Uiso 0.230(7) 1 calc GR . P A 2
H12E H 0.4977 0.0787 0.5149 0.093 Uiso 0.230(7) 1 calc GR . P A 2
H12F H 0.6156 0.0961 0.5392 0.093 Uiso 0.230(7) 1 calc GR . P A 2
C13 C 0.3013(3) 0.1284(3) 0.84991(15) 0.0407(7) Uani 1 1 d . U . . .
C14 C 0.3609(3) 0.1656(3) 0.79525(15) 0.0374(7) Uani 1 1 d . U . . .
C15 C 0.3825(3) 0.1029(3) 0.74826(15) 0.0403(7) Uani 1 1 d . U . . .
H15 H 0.4188 0.1279 0.7126 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3509(3) 0.0071(3) 0.75471(17) 0.0460(8) Uani 1 1 d . U . . .
C17 C 0.2890(4) -0.0274(3) 0.80850(19) 0.0503(9) Uani 1 1 d . U . . .
H17 H 0.2648 -0.0928 0.8116 0.060 Uiso 1 1 calc R . . . .
C18 C 0.2630(3) 0.0287(3) 0.85568(17) 0.0473(8) Uani 1 1 d . U . . .
C19 C 0.3742(4) -0.0661(3) 0.7063(2) 0.0565(10) Uani 1 1 d . U . . .
C20 C 0.4525(5) -0.0209(4) 0.6537(2) 0.0728(14) Uani 1 1 d . U . . .
H20A H 0.4045 0.0384 0.6369 0.109 Uiso 1 1 calc GR . . . .
H20B H 0.4786 -0.0726 0.6261 0.109 Uiso 1 1 calc GR . . . .
H20C H 0.5236 0.0000 0.6652 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.2521(5) -0.0790(4) 0.6893(3) 0.0758(14) Uani 1 1 d . U . . .
H21A H 0.2000 -0.1043 0.7222 0.114 Uiso 1 1 calc GR . . . .
H21B H 0.2660 -0.1278 0.6600 0.114 Uiso 1 1 calc GR . . . .
H21C H 0.2127 -0.0131 0.6749 0.114 Uiso 1 1 calc GR . . . .
C22 C 0.4429(6) -0.1692(4) 0.7246(3) 0.0855(16) Uani 1 1 d . U . . .
H22A H 0.5227 -0.1601 0.7321 0.128 Uiso 1 1 calc GR . . . .
H22B H 0.4522 -0.2161 0.6946 0.128 Uiso 1 1 calc GR . . . .
H22C H 0.3976 -0.1975 0.7589 0.128 Uiso 1 1 calc GR . . . .
C23 C 0.1941(4) -0.0078(4) 0.9123(2) 0.0637(11) Uani 1 1 d . U . . .
C24 C 0.1601(6) -0.1163(4) 0.9086(3) 0.0859(17) Uani 1 1 d . U . . .
H24A H 0.1077 -0.1133 0.8797 0.129 Uiso 1 1 calc GR . . . .
H24B H 0.1176 -0.1387 0.9450 0.129 Uiso 1 1 calc GR . . . .
H24C H 0.2339 -0.1646 0.8987 0.129 Uiso 1 1 calc GR . . . .
C25 C 0.0749(4) 0.0663(4) 0.9259(2) 0.0763(15) Uani 1 1 d . U . . .
H25A H 0.0932 0.1342 0.9303 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.0286 0.0417 0.9608 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.0272 0.0698 0.8951 0.114 Uiso 1 1 calc GR . . . .
C26 C 0.2717(6) -0.0149(5) 0.9594(2) 0.0848(16) Uani 1 1 d . U . . .
H26A H 0.3479 -0.0601 0.9492 0.127 Uiso 1 1 calc GR . . . .
H26B H 0.2281 -0.0423 0.9944 0.127 Uiso 1 1 calc GR . . . .
H26C H 0.2886 0.0531 0.9648 0.127 Uiso 1 1 calc GR . . . .
C27 C 0.2592(3) 0.4877(3) 0.79622(16) 0.0403(7) Uani 1 1 d . U . . .
C28 C 0.1601(4) 0.5742(3) 0.7802(2) 0.0551(9) Uani 1 1 d . U . . .
C29A C 0.089(4) 0.537(3) 0.7411(19) 0.083(7) Uani 0.162(7) 1 d . U P B 2
H29A H 0.1447 0.5002 0.7118 0.125 Uiso 0.162(7) 1 calc GR . P B 2
H29B H 0.0407 0.5955 0.7237 0.125 Uiso 0.162(7) 1 calc GR . P B 2
H29C H 0.0358 0.4917 0.7622 0.125 Uiso 0.162(7) 1 calc GR . P B 2
C29B C 0.0375(5) 0.5341(7) 0.7891(5) 0.113(3) Uani 0.838(7) 1 d . U P B 1
H29D H 0.0282 0.5028 0.7551 0.170 Uiso 0.838(7) 1 calc GR . P B 1
H29E H -0.0282 0.5909 0.7968 0.170 Uiso 0.838(7) 1 calc GR . P B 1
H29F H 0.0348 0.4832 0.8210 0.170 Uiso 0.838(7) 1 calc GR . P B 1
C30A C 0.219(3) 0.668(2) 0.7629(18) 0.079(7) Uani 0.162(7) 1 d . U P B 2
H30A H 0.2346 0.6970 0.7964 0.119 Uiso 0.162(7) 1 calc GR . P B 2
H30B H 0.1646 0.7185 0.7430 0.119 Uiso 0.162(7) 1 calc GR . P B 2
H30C H 0.2949 0.6499 0.7380 0.119 Uiso 0.162(7) 1 calc GR . P B 2
C30B C 0.1875(7) 0.6123(5) 0.7187(3) 0.086(2) Uani 0.838(7) 1 d . U P B 1
H30D H 0.2672 0.6344 0.7118 0.129 Uiso 0.838(7) 1 calc GR . P B 1
H30E H 0.1260 0.6699 0.7103 0.129 Uiso 0.838(7) 1 calc GR . P B 1
H30F H 0.1870 0.5572 0.6945 0.129 Uiso 0.838(7) 1 calc GR . P B 1
C31A C 0.067(3) 0.610(3) 0.8429(14) 0.069(7) Uani 0.162(7) 1 d . U P B 2
H31A H 0.0312 0.5513 0.8615 0.104 Uiso 0.162(7) 1 calc GR . P B 2
H31B H 0.0019 0.6648 0.8342 0.104 Uiso 0.162(7) 1 calc GR . P B 2
H31C H 0.1146 0.6344 0.8679 0.104 Uiso 0.162(7) 1 calc GR . P B 2
C31B C 0.1590(8) 0.6625(5) 0.8185(4) 0.091(2) Uani 0.838(7) 1 d . U P B 1
H31D H 0.1128 0.6483 0.8555 0.137 Uiso 0.838(7) 1 calc GR . P B 1
H31E H 0.1213 0.7266 0.8013 0.137 Uiso 0.838(7) 1 calc GR . P B 1
H31F H 0.2421 0.6682 0.8228 0.137 Uiso 0.838(7) 1 calc GR . P B 1
C32 C 0.6100(3) 0.3424(3) 0.83949(16) 0.0441(8) Uani 1 1 d . U . . .
C33 C 0.7302(3) 0.3491(4) 0.86039(19) 0.0580(10) Uani 1 1 d . U . . .
C34 C 0.7369(5) 0.4634(5) 0.8621(3) 0.0844(16) Uani 1 1 d . U . . .
H34A H 0.7356 0.4966 0.8242 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.8119 0.4714 0.8754 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.6676 0.4950 0.8876 0.127 Uiso 1 1 calc GR . . . .
C35 C 0.8373(4) 0.3004(5) 0.8189(2) 0.0794(16) Uani 1 1 d . U . . .
H35A H 0.8346 0.2273 0.8187 0.119 Uiso 1 1 calc GR . . . .
H35B H 0.9133 0.3105 0.8305 0.119 Uiso 1 1 calc GR . . . .
H35C H 0.8320 0.3326 0.7811 0.119 Uiso 1 1 calc GR . . . .
C36 C 0.7353(5) 0.2968(6) 0.9194(2) 0.0905(18) Uani 1 1 d . U . . .
H36A H 0.6700 0.3309 0.9461 0.136 Uiso 1 1 calc GR . . . .
H36B H 0.8133 0.3011 0.9309 0.136 Uiso 1 1 calc GR . . . .
H36C H 0.7259 0.2251 0.9189 0.136 Uiso 1 1 calc GR . . . .
C37 C 0.6710(3) 0.1499(3) 0.70331(15) 0.0376(6) Uani 1 1 d . U . . .
C38 C 0.7433(3) 0.0930(2) 0.65681(14) 0.0365(6) Uani 1 1 d . U . . .
C39 C 0.8114(3) -0.0063(3) 0.66891(17) 0.0421(7) Uani 1 1 d . U . . .
C40 C 0.8010(3) -0.0428(3) 0.72485(18) 0.0474(8) Uani 1 1 d . U . . .
H40 H 0.8456 -0.1073 0.7338 0.057 Uiso 1 1 calc R . . . .
C41 C 0.7270(3) 0.0111(3) 0.77023(17) 0.0452(8) Uani 1 1 d . U . . .
C42 C 0.6662(3) 0.1065(3) 0.75971(16) 0.0419(7) Uani 1 1 d . U . . .
H42 H 0.6209 0.1437 0.7898 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8900(3) -0.0653(3) 0.62071(19) 0.0509(9) Uani 1 1 d . U . . .
C44 C 0.8086(4) -0.0895(4) 0.5794(2) 0.0670(12) Uani 1 1 d . U . . .
H44A H 0.7532 -0.1350 0.5987 0.101 Uiso 1 1 calc GR . . . .
H44B H 0.8592 -0.1228 0.5473 0.101 Uiso 1 1 calc GR . . . .
H44C H 0.7621 -0.0261 0.5659 0.101 Uiso 1 1 calc GR . . . .
C45 C 0.9578(4) -0.1672(3) 0.6430(2) 0.0654(12) Uani 1 1 d . U . . .
H45A H 1.0079 -0.1539 0.6703 0.098 Uiso 1 1 calc GR . . . .
H45B H 1.0093 -0.2016 0.6116 0.098 Uiso 1 1 calc GR . . . .
H45C H 0.8991 -0.2108 0.6613 0.098 Uiso 1 1 calc GR . . . .
C46 C 0.9861(4) -0.0005(4) 0.5900(2) 0.0633(12) Uani 1 1 d . U . . .
H46A H 0.9456 0.0659 0.5769 0.095 Uiso 1 1 calc GR . . . .
H46B H 1.0325 -0.0359 0.5578 0.095 Uiso 1 1 calc GR . . . .
H46C H 1.0408 0.0092 0.6160 0.095 Uiso 1 1 calc GR . . . .
C47 C 0.7209(4) -0.0430(4) 0.83077(19) 0.0574(10) Uani 1 1 d . U . . .
C48 C 0.8463(5) -0.0602(6) 0.8478(3) 0.097(2) Uani 1 1 d . U . . .
H48A H 0.8432 -0.0941 0.8857 0.146 Uiso 1 1 calc GR . . . .
H48B H 0.8745 0.0055 0.8477 0.146 Uiso 1 1 calc GR . . . .
H48C H 0.9019 -0.1031 0.8212 0.146 Uiso 1 1 calc GR . . . .
C49 C 0.6753(7) -0.1441(5) 0.8304(2) 0.099(2) Uani 1 1 d . U . . .
H49A H 0.6842 -0.1836 0.8661 0.149 Uiso 1 1 calc GR . . . .
H49B H 0.7224 -0.1824 0.7993 0.149 Uiso 1 1 calc GR . . . .
H49C H 0.5899 -0.1314 0.8254 0.149 Uiso 1 1 calc GR . . . .
C50 C 0.6361(6) 0.0216(5) 0.8747(2) 0.0847(17) Uani 1 1 d . U . . .
H50A H 0.5558 0.0387 0.8631 0.127 Uiso 1 1 calc GR . . . .
H50B H 0.6684 0.0844 0.8777 0.127 Uiso 1 1 calc GR . . . .
H50C H 0.6298 -0.0171 0.9112 0.127 Uiso 1 1 calc GR . . . .
C51 C 0.3630(3) 0.2985(3) 0.63209(16) 0.0440(7) Uani 1 1 d . U . . .
C52 C 0.2387(4) 0.2920(3) 0.61310(19) 0.0542(9) Uani 1 1 d . U . . .
C53 C 0.2518(5) 0.2119(5) 0.5687(3) 0.0831(16) Uani 1 1 d . U . . .
H53A H 0.3157 0.2254 0.5378 0.125 Uiso 1 1 calc GR . . . .
H53B H 0.1753 0.2163 0.5540 0.125 Uiso 1 1 calc GR . . . .
H53C H 0.2728 0.1435 0.5863 0.125 Uiso 1 1 calc GR . . . .
C54 C 0.1955(5) 0.3976(4) 0.5862(2) 0.0722(13) Uani 1 1 d . U . . .
H54A H 0.1863 0.4488 0.6139 0.108 Uiso 1 1 calc GR . . . .
H54B H 0.1176 0.3973 0.5736 0.108 Uiso 1 1 calc GR . . . .
H54C H 0.2549 0.4141 0.5539 0.108 Uiso 1 1 calc GR . . . .
C55 C 0.1478(4) 0.2649(5) 0.6640(2) 0.0750(14) Uani 1 1 d . U . . .
H55A H 0.1797 0.2000 0.6826 0.112 Uiso 1 1 calc GR . . . .
H55B H 0.0712 0.2587 0.6516 0.112 Uiso 1 1 calc GR . . . .
H55C H 0.1341 0.3186 0.6906 0.112 Uiso 1 1 calc GR . . . .
C56 C 0.6608(3) 0.4629(3) 0.64453(15) 0.0410(7) Uani 1 1 d . U . . .
C57 C 0.7424(4) 0.5452(3) 0.64288(19) 0.0536(9) Uani 1 1 d . U . . .
C58A C 0.712(2) 0.6259(16) 0.5951(10) 0.105(6) Uani 0.44(2) 1 d . U P C 2
H58A H 0.7157 0.5920 0.5603 0.157 Uiso 0.44(2) 1 calc GR . P C 2
H58B H 0.7710 0.6737 0.5893 0.157 Uiso 0.44(2) 1 calc GR . P C 2
H58C H 0.6309 0.6632 0.6053 0.157 Uiso 0.44(2) 1 calc GR . P C 2
C58B C 0.7816(17) 0.5860(12) 0.5826(6) 0.095(4) Uani 0.56(2) 1 d . U P C 1
H58D H 0.8273 0.5301 0.5607 0.142 Uiso 0.56(2) 1 calc GR . P C 1
H58E H 0.8327 0.6385 0.5831 0.142 Uiso 0.56(2) 1 calc GR . P C 1
H58F H 0.7100 0.6155 0.5655 0.142 Uiso 0.56(2) 1 calc GR . P C 1
C59A C 0.8721(13) 0.5026(15) 0.6333(11) 0.092(5) Uani 0.44(2) 1 d . U P C 2
H59A H 0.8889 0.4471 0.6618 0.138 Uiso 0.44(2) 1 calc GR . P C 2
H59B H 0.9204 0.5561 0.6361 0.138 Uiso 0.44(2) 1 calc GR . P C 2
H59C H 0.8930 0.4762 0.5958 0.138 Uiso 0.44(2) 1 calc GR . P C 2
C59B C 0.8559(11) 0.4919(11) 0.6675(8) 0.087(4) Uani 0.56(2) 1 d . U P C 1
H59D H 0.8380 0.4866 0.7087 0.130 Uiso 0.56(2) 1 calc GR . P C 1
H59E H 0.9221 0.5317 0.6558 0.130 Uiso 0.56(2) 1 calc GR . P C 1
H59F H 0.8797 0.4235 0.6537 0.130 Uiso 0.56(2) 1 calc GR . P C 1
C60A C 0.7141(17) 0.5991(13) 0.7000(7) 0.073(4) Uani 0.44(2) 1 d . U P C 2
H60A H 0.6282 0.6275 0.7068 0.109 Uiso 0.44(2) 1 calc GR . P C 2
H60B H 0.7629 0.6540 0.6979 0.109 Uiso 0.44(2) 1 calc GR . P C 2
H60C H 0.7336 0.5493 0.7308 0.109 Uiso 0.44(2) 1 calc GR . P C 2
C60B C 0.6755(14) 0.6340(11) 0.6769(8) 0.089(4) Uani 0.56(2) 1 d . U P C 1
H60D H 0.6173 0.6759 0.6552 0.133 Uiso 0.56(2) 1 calc GR . P C 1
H60E H 0.7337 0.6757 0.6850 0.133 Uiso 0.56(2) 1 calc GR . P C 1
H60F H 0.6326 0.6075 0.7123 0.133 Uiso 0.56(2) 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.986(3) . ?
Co1 O2 2.155(2) . ?
Co1 O3 1.963(3) . ?
Co1 O5 1.972(3) . ?
Co1 N1 2.207(3) . ?
Co2 O2 2.113(2) . ?
Co2 O4 2.070(2) . ?
Co2 O6 2.080(3) . ?
Co2 O7 2.121(2) . ?
Co2 O9 2.080(3) . ?
Co2 O11 2.057(2) . ?
Co3A O7 2.114(4) . ?
Co3A O8 1.948(4) . ?
Co3A O10 2.025(4) . ?
Co3A O12 1.937(4) . ?
Co3A N2A 2.227(6) . ?
Co3B O7 2.325(9) . ?
Co3B O8 2.126(10) . ?
Co3B O10 1.801(10) . ?
Co3B O12 2.035(12) . ?
Co3B N2B 2.10(2) . ?
O1 C13 1.286(4) . ?
O2 C14 1.284(4) . ?
O3 C27 1.268(4) . ?
O4 C27 1.241(4) . ?
O5 C32 1.274(4) . ?
O6 C32 1.235(5) . ?
O7 C37 1.293(4) . ?
O8 C38 1.278(4) . ?
O9 C51 1.237(5) . ?
O10 C51 1.270(4) . ?
O11 C56 1.233(4) . ?
O12 C56 1.270(4) . ?
N1 C1 1.496(6) . ?
N1 C3 1.466(7) . ?
N1 C5 1.530(7) . ?
N2A C7A 1.496(8) . ?
N2A C9A 1.505(10) . ?
N2A C11A 1.492(7) . ?
N2B C7B 1.50(2) . ?
N2B C9B 1.57(4) . ?
N2B C11B 1.50(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.445(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.492(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.510(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A C8A 1.539(9) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B C8B 1.49(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A H8AC 0.9700 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B H8BC 0.9700 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A C10A 1.470(13) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B C10B 1.79(4) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A C12A 1.488(11) . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B C12B 1.54(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12A H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C12B H12E 0.9700 . ?
C12B H12F 0.9700 . ?
C13 C14 1.452(5) . ?
C13 C18 1.437(5) . ?
C14 C15 1.420(5) . ?
C15 H15 0.9400 . ?
C15 C16 1.357(5) . ?
C16 C17 1.434(6) . ?
C16 C19 1.536(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.370(6) . ?
C18 C23 1.528(6) . ?
C19 C20 1.547(7) . ?
C19 C21 1.529(6) . ?
C19 C22 1.516(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C24 1.553(7) . ?
C23 C25 1.532(7) . ?
C23 C26 1.516(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 C28 1.528(5) . ?
C28 C29A 1.48(4) . ?
C28 C29B 1.530(8) . ?
C28 C30A 1.49(3) . ?
C28 C30B 1.510(8) . ?
C28 C31A 1.74(3) . ?
C28 C31B 1.542(8) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C29B H29E 0.9700 . ?
C29B H29F 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C30B H30E 0.9700 . ?
C30B H30F 0.9700 . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C31B H31E 0.9700 . ?
C31B H31F 0.9700 . ?
C32 C33 1.530(5) . ?
C33 C34 1.527(7) . ?
C33 C35 1.525(6) . ?
C33 C36 1.519(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 C38 1.456(4) . ?
C37 C42 1.413(5) . ?
C38 C39 1.437(5) . ?
C39 C40 1.373(6) . ?
C39 C43 1.525(5) . ?
C40 H40 0.9400 . ?
C40 C41 1.425(5) . ?
C41 C42 1.354(5) . ?
C41 C47 1.552(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.533(7) . ?
C43 C45 1.530(6) . ?
C43 C46 1.538(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.504(7) . ?
C47 C49 1.505(7) . ?
C47 C50 1.520(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 C52 1.551(5) . ?
C52 C53 1.537(7) . ?
C52 C54 1.520(7) . ?
C52 C55 1.516(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C56 C57 1.524(5) . ?
C57 C58A 1.531(17) . ?
C57 C58B 1.514(13) . ?
C57 C59A 1.462(15) . ?
C57 C59B 1.529(13) . ?
C57 C60A 1.559(15) . ?
C57 C60B 1.513(11) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C58A H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C58B H58E 0.9700 . ?
C58B H58F 0.9700 . ?
C59A H59A 0.9700 . ?
C59A H59B 0.9700 . ?
C59A H59C 0.9700 . ?
C59B H59D 0.9700 . ?
C59B H59E 0.9700 . ?
C59B H59F 0.9700 . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C60A H60C 0.9700 . ?
C60B H60D 0.9700 . ?
C60B H60E 0.9700 . ?
C60B H60F 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
O1 Co1 O2 77.43(10) . . ?
O1 Co1 N1 94.70(12) . . ?
O2 Co1 N1 172.13(11) . . ?
O3 Co1 O1 116.27(12) . . ?
O3 Co1 O2 91.65(10) . . ?
O3 Co1 O5 123.96(12) . . ?
O3 Co1 N1 92.02(12) . . ?
O5 Co1 O1 118.94(12) . . ?
O5 Co1 O2 91.22(10) . . ?
O5 Co1 N1 92.50(12) . . ?
O2 Co2 O7 97.07(9) . . ?
O4 Co2 O2 88.11(10) . . ?
O4 Co2 O6 96.96(12) . . ?
O4 Co2 O7 172.91(11) . . ?
O4 Co2 O9 87.17(12) . . ?
O6 Co2 O2 87.02(10) . . ?
O6 Co2 O7 88.18(10) . . ?
O6 Co2 O9 173.90(12) . . ?
O9 Co2 O2 88.62(10) . . ?
O9 Co2 O7 88.12(10) . . ?
O11 Co2 O2 171.33(10) . . ?
O11 Co2 O4 86.90(10) . . ?
O11 Co2 O6 86.55(11) . . ?
O11 Co2 O7 88.53(9) . . ?
O11 Co2 O9 98.20(12) . . ?
O7 Co3A N2A 172.3(2) . . ?
O8 Co3A O7 79.30(14) . . ?
O8 Co3A O10 117.29(19) . . ?
O8 Co3A N2A 93.3(2) . . ?
O10 Co3A O7 90.72(15) . . ?
O10 Co3A N2A 94.67(16) . . ?
O12 Co3A O7 93.76(16) . . ?
O12 Co3A O8 124.77(18) . . ?
O12 Co3A O10 117.5(2) . . ?
O12 Co3A N2A 88.6(2) . . ?
O8 Co3B O7 71.2(3) . . ?
O10 Co3B O7 90.2(5) . . ?
O10 Co3B O8 119.3(6) . . ?
O10 Co3B O12 124.0(6) . . ?
O10 Co3B N2B 93.1(6) . . ?
O12 Co3B O7 85.2(4) . . ?
O12 Co3B O8 111.7(4) . . ?
O12 Co3B N2B 103.2(7) . . ?
N2B Co3B O7 167.0(8) . . ?
N2B Co3B O8 96.3(7) . . ?
C13 O1 Co1 117.6(2) . . ?
Co2 O2 Co1 110.91(10) . . ?
C14 O2 Co1 112.2(2) . . ?
C14 O2 Co2 136.9(2) . . ?
C27 O3 Co1 124.9(2) . . ?
C27 O4 Co2 137.8(2) . . ?
C32 O5 Co1 132.8(3) . . ?
C32 O6 Co2 138.4(2) . . ?
Co2 O7 Co3B 109.0(3) . . ?
Co3A O7 Co2 112.41(14) . . ?
C37 O7 Co2 136.6(2) . . ?
C37 O7 Co3A 111.0(2) . . ?
C37 O7 Co3B 114.1(3) . . ?
C38 O8 Co3A 117.2(2) . . ?
C38 O8 Co3B 121.7(3) . . ?
C51 O9 Co2 137.9(2) . . ?
C51 O10 Co3A 131.1(3) . . ?
C51 O10 Co3B 135.7(4) . . ?
C56 O11 Co2 137.7(2) . . ?
C56 O12 Co3A 130.0(2) . . ?
C56 O12 Co3B 131.6(4) . . ?
C1 N1 Co1 109.5(3) . . ?
C1 N1 C5 106.2(4) . . ?
C3 N1 Co1 111.7(3) . . ?
C3 N1 C1 108.5(5) . . ?
C3 N1 C5 110.1(4) . . ?
C5 N1 Co1 110.7(3) . . ?
C7A N2A Co3A 111.5(4) . . ?
C7A N2A C9A 106.8(5) . . ?
C9A N2A Co3A 107.0(4) . . ?
C11A N2A Co3A 110.7(4) . . ?
C11A N2A C7A 109.0(4) . . ?
C11A N2A C9A 111.8(5) . . ?
C7B N2B Co3B 109.9(12) . . ?
C7B N2B C9B 112.7(19) . . ?
C7B N2B C11B 113.1(16) . . ?
C9B N2B Co3B 100.9(15) . . ?
C11B N2B Co3B 113.5(12) . . ?
C11B N2B C9B 106.1(18) . . ?
N1 C1 H1A 107.2 . . ?
N1 C1 H1B 107.2 . . ?
H1A C1 H1B 106.9 . . ?
C2 C1 N1 120.4(6) . . ?
C2 C1 H1A 107.2 . . ?
C2 C1 H1B 107.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
N1 C3 C4 116.8(5) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.1 . . ?
C4 C3 H3B 108.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 N1 112.7(4) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2A C7A H7AA 108.7 . . ?
N2A C7A H7AB 108.7 . . ?
N2A C7A C8A 114.2(5) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
N2B C7B H7BA 108.2 . . ?
N2B C7B H7BB 108.2 . . ?
H7BA C7B H7BB 107.3 . . ?
C8B C7B N2B 116.5(18) . . ?
C8B C7B H7BA 108.2 . . ?
C8B C7B H7BB 108.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2A C9A H9AA 107.6 . . ?
N2A C9A H9AB 107.6 . . ?
H9AA C9A H9AB 107.1 . . ?
C10A C9A N2A 118.7(9) . . ?
C10A C9A H9AA 107.6 . . ?
C10A C9A H9AB 107.6 . . ?
N2B C9B H9BA 111.2 . . ?
N2B C9B H9BB 111.2 . . ?
N2B C9B C10B 103(2) . . ?
H9BA C9B H9BB 109.1 . . ?
C10B C9B H9BA 111.2 . . ?
C10B C9B H9BB 111.2 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2A C11A H11A 108.3 . . ?
N2A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
C12A C11A N2A 115.8(5) . . ?
C12A C11A H11A 108.3 . . ?
C12A C11A H11B 108.3 . . ?
N2B C11B H11C 109.7 . . ?
N2B C11B H11D 109.7 . . ?
N2B C11B C12B 109.8(18) . . ?
H11C C11B H11D 108.2 . . ?
C12B C11B H11C 109.7 . . ?
C12B C11B H11D 109.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
O1 C13 C14 116.7(3) . . ?
O1 C13 C18 123.9(3) . . ?
C18 C13 C14 119.5(3) . . ?
O2 C14 C13 116.0(3) . . ?
O2 C14 C15 124.0(3) . . ?
C15 C14 C13 120.0(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C19 123.2(4) . . ?
C17 C16 C19 117.6(3) . . ?
C16 C17 H17 117.8 . . ?
C18 C17 C16 124.3(3) . . ?
C18 C17 H17 117.8 . . ?
C13 C18 C23 119.4(4) . . ?
C17 C18 C13 116.8(3) . . ?
C17 C18 C23 123.8(4) . . ?
C16 C19 C20 110.4(3) . . ?
C21 C19 C16 109.1(3) . . ?
C21 C19 C20 108.2(4) . . ?
C22 C19 C16 110.4(4) . . ?
C22 C19 C20 107.9(4) . . ?
C22 C19 C21 110.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C24 110.5(4) . . ?
C18 C23 C25 108.9(4) . . ?
C25 C23 C24 107.5(4) . . ?
C26 C23 C18 111.0(4) . . ?
C26 C23 C24 107.7(5) . . ?
C26 C23 C25 111.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.6(3) . . ?
O4 C27 O3 125.4(3) . . ?
O4 C27 C28 117.9(3) . . ?
C27 C28 C29B 109.3(4) . . ?
C27 C28 C31A 107.3(10) . . ?
C27 C28 C31B 106.6(4) . . ?
C29A C28 C27 109.7(14) . . ?
C29A C28 C30A 119(2) . . ?
C29A C28 C31A 111(2) . . ?
C29B C28 C31B 112.0(6) . . ?
C30A C28 C27 107.6(14) . . ?
C30A C28 C31A 101.3(19) . . ?
C30B C28 C27 111.2(4) . . ?
C30B C28 C29B 108.4(6) . . ?
C30B C28 C31B 109.3(5) . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28 C30A H30A 109.5 . . ?
C28 C30A H30B 109.5 . . ?
C28 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C28 C30B H30D 109.5 . . ?
C28 C30B H30E 109.5 . . ?
C28 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C28 C31A H31A 109.5 . . ?
C28 C31A H31B 109.5 . . ?
C28 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C28 C31B H31D 109.5 . . ?
C28 C31B H31E 109.5 . . ?
C28 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O5 C32 C33 116.5(3) . . ?
O6 C32 O5 125.6(3) . . ?
O6 C32 C33 117.9(3) . . ?
C34 C33 C32 106.6(4) . . ?
C35 C33 C32 109.9(4) . . ?
C35 C33 C34 109.3(4) . . ?
C36 C33 C32 111.7(4) . . ?
C36 C33 C34 109.4(5) . . ?
C36 C33 C35 109.8(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 116.3(3) . . ?
O7 C37 C42 123.6(3) . . ?
C42 C37 C38 120.0(3) . . ?
O8 C38 C37 116.3(3) . . ?
O8 C38 C39 124.2(3) . . ?
C39 C38 C37 119.5(3) . . ?
C38 C39 C43 119.9(3) . . ?
C40 C39 C38 116.6(3) . . ?
C40 C39 C43 123.5(3) . . ?
C39 C40 H40 118.0 . . ?
C39 C40 C41 124.1(3) . . ?
C41 C40 H40 118.0 . . ?
C40 C41 C47 117.6(3) . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 C47 122.4(3) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C39 C43 C44 109.5(3) . . ?
C39 C43 C45 111.4(4) . . ?
C39 C43 C46 109.4(3) . . ?
C44 C43 C46 110.7(4) . . ?
C45 C43 C44 108.0(4) . . ?
C45 C43 C46 107.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 109.0(4) . . ?
C48 C47 C49 110.4(5) . . ?
C48 C47 C50 107.7(5) . . ?
C49 C47 C41 108.9(4) . . ?
C49 C47 C50 108.7(5) . . ?
C50 C47 C41 112.1(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 126.5(4) . . ?
O9 C51 C52 117.4(3) . . ?
O10 C51 C52 116.1(3) . . ?
C53 C52 C51 111.6(4) . . ?
C54 C52 C51 106.4(4) . . ?
C54 C52 C53 108.7(4) . . ?
C55 C52 C51 110.1(4) . . ?
C55 C52 C53 109.5(4) . . ?
C55 C52 C54 110.5(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 124.3(3) . . ?
O11 C56 C57 119.3(3) . . ?
O12 C56 C57 116.3(3) . . ?
C56 C57 C58A 107.7(8) . . ?
C56 C57 C59B 105.9(6) . . ?
C56 C57 C60A 109.8(7) . . ?
C58A C57 C60A 108.2(10) . . ?
C58B C57 C56 111.6(6) . . ?
C58B C57 C59B 108.5(8) . . ?
C59A C57 C56 112.3(8) . . ?
C59A C57 C58A 110.0(11) . . ?
C59A C57 C60A 108.7(10) . . ?
C60B C57 C56 110.1(5) . . ?
C60B C57 C58B 108.7(8) . . ?
C60B C57 C59B 112.1(9) . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57 C58B H58D 109.5 . . ?
C57 C58B H58E 109.5 . . ?
C57 C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57 C59B H59D 109.5 . . ?
C57 C59B H59E 109.5 . . ?
C57 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C57 C60B H60D 109.5 . . ?
C57 C60B H60E 109.5 . . ?
C57 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_co3sq2_p1_0m
_database_code_depnum_ccdc_archive 'CCDC 1481094'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C60 H102 Co3 N2 O12), 0.5(C60 H105 Co3 N2 O12)'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6567(16)
_cell_length_b                   17.3207(17)
_cell_length_c                   23.808(2)
_cell_angle_alpha                99.402(6)
_cell_angle_beta                 105.188(7)
_cell_angle_gamma                96.155(6)
_cell_volume                     5682.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.309
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.8181.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.424
_diffrn_reflns_Laue_measured_fraction_max 0.424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30706
_diffrn_reflns_point_group_measured_fraction_full 0.424
_diffrn_reflns_point_group_measured_fraction_max 0.424
_diffrn_reflns_theta_full        16.416
_diffrn_reflns_theta_max         16.416
_diffrn_reflns_theta_min         0.952
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.424
_diffrn_measured_fraction_theta_max 0.424
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3640
_reflns_number_total             5177
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         5177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+28.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1778
_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
2.a Secondary CH2 refined with riding coordinates:
 C7A(H7Aa,H7Ab), C9A(H9Aa,H9Ab), C11A(H11a,H11c), C1B(H1Ba,H1Bb), C3B(H3Ba,
 H3Bb), C5B(H5Ba,H5Bb), C7B(H7Ba,H7Bb), C9B(H9Ba,H9Bb)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C5A(H5A), C15A(H15A), C17A(H17A), C40A(H40A), C42A(H42A),
 C11B(H11B), C15B(H15B), C17B(H17B), C40B(H40B), C42B(H42B)
2.c Idealised Me refined as rotating group:
 C2A(H2Aa,H2Ab,H2Ac), C4A(H4Aa,H4Ab,H4Ac), C6A(H6Aa,H6Ab,H6Ac), C8A(H8Aa,H8Ab,
 H8Ac), C10A(H10d,H10e,H10f), C12A(H12d,H12e,H12f), C20A(H20d,H20e,H20f),
 C21A(H21d,H21e,H21f), C22A(H22d,H22e,H22f), C24A(H24d,H24e,H24f), C25A(H25d,
 H25e,H25f), C26A(H26d,H26e,H26f), C29A(H29d,H29e,H29f), C30A(H30d,H30e,H30f),
 C31A(H31d,H31e,H31f), C34A(H34d,H34e,H34f), C35A(H35d,H35e,H35f), C36A(H36d,
 H36e,H36f), C44A(H44d,H44e,H44f), C45A(H45d,H45e,H45f), C46A(H46d,H46e,H46f),
 C48A(H48d,H48e,H48f), C49A(H49d,H49e,H49f), C50A(H50d,H50e,H50f), C53A(H53d,
 H53e,H53f), C54A(H54d,H54e,H54f), C55A(H55d,H55e,H55f), C58A(H58d,H58e,H58f),
 C59A(H59d,H59e,H59f), C60A(H60d,H60e,H60f), C2B(H2Ba,H2Bb,H2Bc), C4B(H4Ba,H4Bb,
 H4Bc), C6B(H6Ba,H6Bb,H6Bc), C8B(H8Ba,H8Bb,H8Bc), C10B(H10a,H10b,H10c),
 C12B(H12a,H12b,H12c), C20B(H20a,H20b,H20c), C21B(H21a,H21b,H21c), C22B(H22a,
 H22b,H22c), C24B(H24a,H24b,H24c), C25B(H25a,H25b,H25c), C26B(H26a,H26b,H26c),
 C29B(H29a,H29b,H29c), C30B(H30a,H30b,H30c), C31B(H31a,H31b,H31c), C34B(H34a,
 H34b,H34c), C35B(H35a,H35b,H35c), C36B(H36a,H36b,H36c), C44B(H44a,H44b,H44c),
 C45B(H45a,H45b,H45c), C46B(H46a,H46b,H46c), C48B(H48a,H48b,H48c), C49B(H49a,
 H49b,H49c), C50B(H50a,H50b,H50c), C53B(H53a,H53b,H53c), C54B(H54a,H54b,H54c),
 C55B(H55a,H55b,H55c), C58B(H58a,H58b,H58c), C59B(H59a,H59b,H59c), C60B(H60a,
 H60b,H60c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Co1A Co 0.7176(2) 1.04610(12) 0.88140(11) 0.0252(5) Uiso 1 1 d . . . . .
Co2A Co 0.6810(2) 1.05102(11) 0.73269(11) 0.026(2) Uani 1 1 d . . . . .
Co3A Co 0.7305(2) 1.01238(12) 0.59670(11) 0.022(2) Uani 1 1 d . . . . .
O1A O 0.7551(11) 0.9481(6) 0.8989(5) 0.030(2) Uiso 1 1 d . . . . .
O2A O 0.7304(12) 0.9893(6) 0.7990(6) 0.034(2) Uiso 1 1 d . . . . .
O3A O 0.5786(13) 1.0311(6) 0.8481(6) 0.045(3) Uiso 1 1 d . . . . .
O4A O 0.5617(11) 1.0592(6) 0.7614(6) 0.034(2) Uiso 1 1 d . . . . .
O5A O 0.8143(11) 1.1350(6) 0.8821(5) 0.031(2) Uiso 1 1 d . . . . .
O6A O 0.7711(11) 1.1493(6) 0.7889(5) 0.031(2) Uiso 1 1 d . . . . .
O7A O 0.7848(14) 1.0362(7) 0.6907(6) 0.036(2) Uiso 1 1 d . . . . .
O8A O 0.8640(12) 0.9991(6) 0.6066(6) 0.032(2) Uiso 1 1 d . . . . .
O9A O 0.6066(11) 0.9407(5) 0.6809(5) 0.025(2) Uiso 1 1 d . . . . .
O10A O 0.6440(10) 0.9188(5) 0.5958(5) 0.026(2) Uiso 1 1 d . . . . .
O11A O 0.6323(12) 1.1305(6) 0.6801(6) 0.034(2) Uiso 1 1 d . . . . .
O12A O 0.6860(12) 1.1157(6) 0.6015(6) 0.044(3) Uiso 1 1 d . . . . .
N1A N 0.6937(16) 1.0978(8) 0.9653(8) 0.029(3) Uiso 1 1 d . . . . .
N2A N 0.7013(13) 1.0010(7) 0.5025(6) 0.022(3) Uiso 1 1 d . . . . .
C1A C 0.6330(19) 1.0532(10) 0.9825(9) 0.047(4) Uiso 1 1 d . . . . .
H1A H 0.6056 1.0817 1.0086 0.056 Uiso 1 1 calc R . . . .
C2A C 0.601(2) 0.9727(10) 0.9701(10) 0.057(5) Uiso 1 1 d . . . . .
H2AA H 0.5997 0.9508 0.9302 0.086 Uiso 1 1 calc GR . . . .
H2AB H 0.5371 0.9636 0.9741 0.086 Uiso 1 1 calc GR . . . .
H2AC H 0.6425 0.9479 0.9973 0.086 Uiso 1 1 calc GR . . . .
C3A C 0.784(3) 1.0931(17) 1.0131(16) 0.091(7) Uiso 1 1 d . . . . .
C4A C 0.8822(19) 1.1074(10) 1.0099(10) 0.046(4) Uiso 1 1 d . . . . .
H4AA H 0.8881 1.1477 0.9871 0.069 Uiso 1 1 calc GR . . . .
H4AB H 0.8982 1.0594 0.9912 0.069 Uiso 1 1 calc GR . . . .
H4AC H 0.9250 1.1248 1.0493 0.069 Uiso 1 1 calc GR . . . .
C5A C 0.717(3) 1.1750(14) 0.9743(15) 0.077(6) Uiso 1 1 d . . . . .
H5A H 0.7669 1.2078 1.0036 0.092 Uiso 1 1 calc R . . . .
C6A C 0.628(2) 1.2020(11) 0.9168(11) 0.045(4) Uiso 1 1 d . . . . .
H6AA H 0.6315 1.1753 0.8788 0.067 Uiso 1 1 calc GR . . . .
H6AB H 0.6401 1.2582 0.9194 0.067 Uiso 1 1 calc GR . . . .
H6AC H 0.5660 1.1870 0.9211 0.067 Uiso 1 1 calc GR . . . .
C7A C 0.7247(17) 1.0816(9) 0.4864(8) 0.030(3) Uiso 1 1 d . . . . .
H7AA H 0.6830 1.1170 0.4981 0.036 Uiso 1 1 calc R . . . .
H7AB H 0.7135 1.0749 0.4438 0.036 Uiso 1 1 calc R . . . .
C8A C 0.8320(17) 1.1190(9) 0.5187(8) 0.032(3) Uiso 1 1 d . . . . .
H8AA H 0.8482 1.1652 0.5036 0.048 Uiso 1 1 calc GR . . . .
H8AB H 0.8728 1.0810 0.5116 0.048 Uiso 1 1 calc GR . . . .
H8AC H 0.8405 1.1339 0.5606 0.048 Uiso 1 1 calc GR . . . .
C9A C 0.6000(17) 0.9769(9) 0.4780(8) 0.033(4) Uiso 1 1 d . . . . .
H9AA H 0.5684 1.0165 0.4958 0.040 Uiso 1 1 calc R . . . .
H9AB H 0.5826 0.9278 0.4900 0.040 Uiso 1 1 calc R . . . .
C10A C 0.560(2) 0.9644(10) 0.4112(9) 0.048(4) Uiso 1 1 d . . . . .
H10D H 0.5762 0.9160 0.3930 0.072 Uiso 1 1 calc GR . . . .
H10E H 0.5874 1.0080 0.3974 0.072 Uiso 1 1 calc GR . . . .
H10F H 0.4919 0.9613 0.4008 0.072 Uiso 1 1 calc GR . . . .
C11A C 0.7555(17) 0.9444(9) 0.4775(8) 0.030(3) Uiso 1 1 d . . . . .
H11A H 0.8233 0.9644 0.4944 0.036 Uiso 1 1 calc R . . . .
H11C H 0.7403 0.9419 0.4350 0.036 Uiso 1 1 calc R . . . .
C12A C 0.7358(17) 0.8596(8) 0.4887(8) 0.029(3) Uiso 1 1 d . . . . .
H12D H 0.6717 0.8356 0.4663 0.044 Uiso 1 1 calc GR . . . .
H12E H 0.7433 0.8618 0.5302 0.044 Uiso 1 1 calc GR . . . .
H12F H 0.7803 0.8286 0.4764 0.044 Uiso 1 1 calc GR . . . .
C13A C 0.7785(16) 0.9000(8) 0.8582(8) 0.018(3) Uiso 1 1 d . . . . .
C14A C 0.7677(17) 0.9243(9) 0.8039(8) 0.021(3) Uiso 1 1 d . . . . .
C15A C 0.7917(17) 0.8793(9) 0.7581(8) 0.023(3) Uiso 1 1 d . . . . .
H15A H 0.7795 0.8945 0.7215 0.028 Uiso 1 1 calc R . . . .
C16A C 0.8321(16) 0.8143(8) 0.7649(8) 0.018(3) Uiso 1 1 d . . . . .
C17A C 0.8418(16) 0.7894(9) 0.8200(8) 0.031(3) Uiso 1 1 d . . . . .
H17A H 0.8679 0.7434 0.8245 0.038 Uiso 1 1 calc R . . . .
C18A C 0.8158(16) 0.8280(8) 0.8667(8) 0.022(3) Uiso 1 1 d . . . . .
C19A C 0.8605(18) 0.7653(9) 0.7166(9) 0.023(3) Uiso 1 1 d . . . . .
C20A C 0.8632(19) 0.8055(10) 0.6657(9) 0.041(4) Uiso 1 1 d . . . . .
H20D H 0.8023 0.8215 0.6504 0.061 Uiso 1 1 calc GR . . . .
H20E H 0.8769 0.7695 0.6349 0.061 Uiso 1 1 calc GR . . . .
H20F H 0.9121 0.8514 0.6792 0.061 Uiso 1 1 calc GR . . . .
C21A C 0.7908(16) 0.6888(8) 0.6945(9) 0.029(3) Uiso 1 1 d . . . . .
H21D H 0.7290 0.6995 0.6742 0.043 Uiso 1 1 calc GR . . . .
H21E H 0.7858 0.6652 0.7276 0.043 Uiso 1 1 calc GR . . . .
H21F H 0.8130 0.6531 0.6677 0.043 Uiso 1 1 calc GR . . . .
C22A C 0.964(2) 0.7454(10) 0.7408(10) 0.039(4) Uiso 1 1 d . . . . .
H22D H 0.9795 0.7113 0.7098 0.058 Uiso 1 1 calc GR . . . .
H22E H 0.9662 0.7193 0.7736 0.058 Uiso 1 1 calc GR . . . .
H22F H 1.0092 0.7936 0.7537 0.058 Uiso 1 1 calc GR . . . .
C23A C 0.8160(16) 0.7956(8) 0.9222(8) 0.020(3) Uiso 1 1 d . . . . .
C24A C 0.8540(19) 0.7231(9) 0.9230(9) 0.041(4) Uiso 1 1 d . . . . .
H24D H 0.8184 0.6847 0.8881 0.062 Uiso 1 1 calc GR . . . .
H24E H 0.8490 0.7037 0.9578 0.062 Uiso 1 1 calc GR . . . .
H24F H 0.9200 0.7322 0.9235 0.062 Uiso 1 1 calc GR . . . .
C25A C 0.7067(17) 0.7774(10) 0.9184(9) 0.037(4) Uiso 1 1 d . . . . .
H25D H 0.6828 0.8263 0.9263 0.055 Uiso 1 1 calc GR . . . .
H25E H 0.6989 0.7462 0.9471 0.055 Uiso 1 1 calc GR . . . .
H25F H 0.6716 0.7486 0.8793 0.055 Uiso 1 1 calc GR . . . .
C26A C 0.867(2) 0.8585(10) 0.9786(9) 0.044(4) Uiso 1 1 d . . . . .
H26D H 0.9032 0.9007 0.9686 0.066 Uiso 1 1 calc GR . . . .
H26E H 0.9084 0.8348 1.0067 0.066 Uiso 1 1 calc GR . . . .
H26F H 0.8196 0.8792 0.9958 0.066 Uiso 1 1 calc GR . . . .
C27A C 0.5275(17) 1.0277(9) 0.7949(9) 0.024(3) Uiso 1 1 d . . . . .
C28A C 0.4303(17) 0.9802(9) 0.7760(9) 0.030(3) Uiso 1 1 d . . . . .
C29A C 0.391(2) 0.9683(13) 0.7129(10) 0.067(5) Uiso 1 1 d . . . . .
H29D H 0.4353 0.9475 0.6937 0.101 Uiso 1 1 calc GR . . . .
H29E H 0.3782 1.0179 0.7020 0.101 Uiso 1 1 calc GR . . . .
H29F H 0.3320 0.9315 0.7007 0.101 Uiso 1 1 calc GR . . . .
C30A C 0.371(2) 1.0124(14) 0.8114(11) 0.079(6) Uiso 1 1 d . . . . .
H30D H 0.3079 0.9812 0.7977 0.118 Uiso 1 1 calc GR . . . .
H30E H 0.3658 1.0662 0.8074 0.118 Uiso 1 1 calc GR . . . .
H30F H 0.3987 1.0109 0.8523 0.118 Uiso 1 1 calc GR . . . .
C31A C 0.4461(19) 0.8989(10) 0.7883(10) 0.050(4) Uiso 1 1 d . . . . .
H31D H 0.4941 0.8810 0.7709 0.075 Uiso 1 1 calc GR . . . .
H31E H 0.3873 0.8625 0.7714 0.075 Uiso 1 1 calc GR . . . .
H31F H 0.4669 0.9018 0.8305 0.075 Uiso 1 1 calc GR . . . .
C32A C 0.8207(16) 1.1696(8) 0.8403(8) 0.023(3) Uiso 1 1 d . . . . .
C33A C 0.8965(18) 1.2446(9) 0.8567(9) 0.033(4) Uiso 1 1 d . . . . .
C34A C 0.945(2) 1.2467(10) 0.8082(10) 0.039(4) Uiso 1 1 d . . . . .
H34D H 0.9871 1.2074 0.8093 0.058 Uiso 1 1 calc GR . . . .
H34E H 0.9822 1.2982 0.8142 0.058 Uiso 1 1 calc GR . . . .
H34F H 0.8981 1.2357 0.7702 0.058 Uiso 1 1 calc GR . . . .
C35A C 0.961(2) 1.2575(11) 0.9151(10) 0.054(4) Uiso 1 1 d . . . . .
H35D H 0.9255 1.2541 0.9433 0.082 Uiso 1 1 calc GR . . . .
H35E H 0.9991 1.3091 0.9242 0.082 Uiso 1 1 calc GR . . . .
H35F H 1.0024 1.2179 0.9169 0.082 Uiso 1 1 calc GR . . . .
C36A C 0.827(2) 1.3141(10) 0.8531(10) 0.039(4) Uiso 1 1 d . . . . .
H36D H 0.7840 1.3055 0.8138 0.059 Uiso 1 1 calc GR . . . .
H36E H 0.8662 1.3652 0.8621 0.059 Uiso 1 1 calc GR . . . .
H36F H 0.7912 1.3118 0.8813 0.059 Uiso 1 1 calc GR . . . .
C37A C 0.8738(18) 1.0264(9) 0.7074(9) 0.020(3) Uiso 1 1 d . . . . .
C38A C 0.9160(19) 1.0072(10) 0.6586(9) 0.027(3) Uiso 1 1 d . . . . .
C39A C 1.0107(18) 0.9916(9) 0.6708(9) 0.025(3) Uiso 1 1 d . . . . .
C40A C 1.0609(17) 0.9951(8) 0.7296(8) 0.031(3) Uiso 1 1 d . . . . .
H40A H 1.1236 0.9849 0.7387 0.037 Uiso 1 1 calc R . . . .
C41A C 1.017(2) 1.0143(10) 0.7765(9) 0.027(3) Uiso 1 1 d . . . . .
C42A C 0.9307(18) 1.0303(9) 0.7655(9) 0.021(3) Uiso 1 1 d . . . . .
H42A H 0.9056 1.0448 0.7970 0.025 Uiso 1 1 calc R . . . .
C43A C 1.0560(19) 0.9677(10) 0.6194(9) 0.027(3) Uiso 1 1 d . . . . .
C44A C 0.9981(19) 0.8912(9) 0.5785(9) 0.034(3) Uiso 1 1 d . . . . .
H44D H 1.0036 0.8485 0.5997 0.050 Uiso 1 1 calc GR . . . .
H44E H 1.0222 0.8795 0.5448 0.050 Uiso 1 1 calc GR . . . .
H44F H 0.9321 0.8975 0.5653 0.050 Uiso 1 1 calc GR . . . .
C45A C 1.1540(19) 0.9599(10) 0.6411(9) 0.032(4) Uiso 1 1 d . . . . .
H45D H 1.1887 1.0083 0.6672 0.048 Uiso 1 1 calc GR . . . .
H45E H 1.1804 0.9487 0.6082 0.048 Uiso 1 1 calc GR . . . .
H45F H 1.1591 0.9173 0.6624 0.048 Uiso 1 1 calc GR . . . .
C46A C 1.0493(18) 1.0366(9) 0.5847(8) 0.036(4) Uiso 1 1 d . . . . .
H46D H 0.9880 1.0535 0.5805 0.054 Uiso 1 1 calc GR . . . .
H46E H 1.0568 1.0187 0.5461 0.054 Uiso 1 1 calc GR . . . .
H46F H 1.0989 1.0803 0.6060 0.054 Uiso 1 1 calc GR . . . .
C47A C 1.0732(19) 1.0094(10) 0.8380(9) 0.040(4) Uiso 1 1 d . . . . .
C48A C 1.163(2) 1.0751(11) 0.8579(10) 0.057(5) Uiso 1 1 d . . . . .
H48D H 1.1438 1.1263 0.8636 0.085 Uiso 1 1 calc GR . . . .
H48E H 1.1962 1.0712 0.8278 0.085 Uiso 1 1 calc GR . . . .
H48F H 1.2053 1.0681 0.8944 0.085 Uiso 1 1 calc GR . . . .
C49A C 1.118(2) 0.9266(11) 0.8406(11) 0.069(5) Uiso 1 1 d . . . . .
H49D H 1.0709 0.8860 0.8441 0.104 Uiso 1 1 calc GR . . . .
H49E H 1.1735 0.9349 0.8742 0.104 Uiso 1 1 calc GR . . . .
H49F H 1.1356 0.9104 0.8048 0.104 Uiso 1 1 calc GR . . . .
C50A C 1.024(2) 1.0173(14) 0.8854(10) 0.053(4) Uiso 1 1 d . . . . .
H50D H 1.0056 1.0689 0.8908 0.079 Uiso 1 1 calc GR . . . .
H50E H 1.0669 1.0106 0.9218 0.079 Uiso 1 1 calc GR . . . .
H50F H 0.9683 0.9775 0.8741 0.079 Uiso 1 1 calc GR . . . .
C51A C 0.6039(17) 0.8986(9) 0.6328(8) 0.028(3) Uiso 1 1 d . . . . .
C52A C 0.5503(18) 0.8110(10) 0.6169(9) 0.024(3) Uiso 1 1 d . . . . .
C53A C 0.5828(19) 0.7611(10) 0.5723(10) 0.032(3) Uiso 1 1 d . . . . .
H53D H 0.5790 0.7859 0.5387 0.047 Uiso 1 1 calc GR . . . .
H53E H 0.5428 0.7102 0.5598 0.047 Uiso 1 1 calc GR . . . .
H53F H 0.6478 0.7546 0.5893 0.047 Uiso 1 1 calc GR . . . .
C54A C 0.445(2) 0.8210(12) 0.5870(10) 0.044(4) Uiso 1 1 d . . . . .
H54D H 0.4205 0.8502 0.6159 0.066 Uiso 1 1 calc GR . . . .
H54E H 0.4068 0.7697 0.5713 0.066 Uiso 1 1 calc GR . . . .
H54F H 0.4443 0.8491 0.5553 0.066 Uiso 1 1 calc GR . . . .
C55A C 0.5572(19) 0.7775(9) 0.6729(8) 0.034(4) Uiso 1 1 d . . . . .
H55D H 0.6232 0.7836 0.6954 0.050 Uiso 1 1 calc GR . . . .
H55E H 0.5303 0.7223 0.6621 0.050 Uiso 1 1 calc GR . . . .
H55F H 0.5225 0.8055 0.6964 0.050 Uiso 1 1 calc GR . . . .
C56A C 0.6606(17) 1.1539(8) 0.6418(8) 0.022(3) Uiso 1 1 d . . . . .
C57A C 0.6491(18) 1.2336(9) 0.6316(9) 0.029(3) Uiso 1 1 d . . . . .
C58A C 0.544(2) 1.2246(13) 0.5774(12) 0.071(5) Uiso 1 1 d . . . . .
H58D H 0.4911 1.2104 0.5928 0.106 Uiso 1 1 calc GR . . . .
H58E H 0.5422 1.1842 0.5442 0.106 Uiso 1 1 calc GR . . . .
H58F H 0.5380 1.2742 0.5647 0.106 Uiso 1 1 calc GR . . . .
C59A C 0.7217(18) 1.2722(11) 0.6101(8) 0.038(4) Uiso 1 1 d . . . . .
H59D H 0.7107 1.3253 0.6075 0.056 Uiso 1 1 calc GR . . . .
H59E H 0.7189 1.2433 0.5715 0.056 Uiso 1 1 calc GR . . . .
H59F H 0.7837 1.2736 0.6370 0.056 Uiso 1 1 calc GR . . . .
C60A C 0.631(2) 1.2877(10) 0.6853(10) 0.028(3) Uiso 1 1 d . . . . .
H60D H 0.5826 1.2594 0.6984 0.041 Uiso 1 1 calc GR . . . .
H60E H 0.6088 1.3344 0.6733 0.041 Uiso 1 1 calc GR . . . .
H60F H 0.6888 1.3025 0.7172 0.041 Uiso 1 1 calc GR . . . .
Co1B Co 0.1900(2) 0.51903(12) 0.86518(11) 0.024(2) Uani 1 1 d . . . . .
Co2B Co 0.1783(2) 0.53589(11) 0.73297(11) 0.023(2) Uani 1 1 d . . . . .
Co3B Co 0.2228(2) 0.49213(11) 0.59524(10) 0.018(2) Uani 1 1 d . . . . .
O1B O 0.2452(12) 0.4262(6) 0.8923(6) 0.029(2) Uiso 1 1 d . . . . .
O2B O 0.2275(12) 0.4663(6) 0.7915(6) 0.033(2) Uiso 1 1 d . . . . .
O3B O 0.0391(12) 0.4560(6) 0.8324(6) 0.034(2) Uiso 1 1 d . . . . .
O4B O 0.0877(11) 0.5501(6) 0.7918(5) 0.024(2) Uiso 1 1 d . . . . .
O5B O 0.2970(11) 0.6077(5) 0.8792(5) 0.028(2) Uiso 1 1 d . . . . .
O6B O 0.2706(11) 0.6330(5) 0.7879(5) 0.027(2) Uiso 1 1 d . . . . .
O7B O 0.2832(12) 0.5229(6) 0.6897(6) 0.025(2) Uiso 1 1 d . . . . .
O8B O 0.3629(12) 0.5041(6) 0.6056(6) 0.030(2) Uiso 1 1 d . . . . .
O9B O 0.0925(10) 0.4328(5) 0.6796(5) 0.025(2) Uiso 1 1 d . . . . .
O10B O 0.1613(10) 0.3929(5) 0.6091(5) 0.025(2) Uiso 1 1 d . . . . .
O11B O 0.1253(11) 0.6124(6) 0.6810(5) 0.027(2) Uiso 1 1 d . . . . .
O12B O 0.1566(11) 0.5856(6) 0.5950(5) 0.032(2) Uiso 1 1 d . . . . .
N1B N 0.1611(16) 0.5655(8) 0.9469(8) 0.028(3) Uiso 1 1 d . . . . .
N2B N 0.1827(13) 0.4587(6) 0.5008(6) 0.021(2) Uiso 1 1 d . . . . .
C1B C 0.1308(17) 0.4948(8) 0.9702(8) 0.030(3) Uiso 1 1 d . . . . .
H1BA H 0.1760 0.4582 0.9677 0.036 Uiso 1 1 calc R . . . .
H1BB H 0.0690 0.4685 0.9439 0.036 Uiso 1 1 calc R . . . .
C2B C 0.123(2) 0.5098(9) 1.0339(9) 0.041(4) Uiso 1 1 d . . . . .
H2BA H 0.0835 0.5499 1.0384 0.061 Uiso 1 1 calc GR . . . .
H2BB H 0.1855 0.5272 1.0613 0.061 Uiso 1 1 calc GR . . . .
H2BC H 0.0947 0.4617 1.0419 0.061 Uiso 1 1 calc GR . . . .
C3B C 0.2499(19) 0.6157(10) 0.9907(9) 0.025(3) Uiso 1 1 d . . . . .
H3BA H 0.2669 0.6617 0.9749 0.030 Uiso 1 1 calc R . . . .
H3BB H 0.2352 0.6346 1.0275 0.030 Uiso 1 1 calc R . . . .
C4B C 0.334(2) 0.5736(11) 1.0041(11) 0.044(4) Uiso 1 1 d . . . . .
H4BA H 0.3466 0.5511 0.9677 0.066 Uiso 1 1 calc GR . . . .
H4BB H 0.3212 0.5321 1.0245 0.066 Uiso 1 1 calc GR . . . .
H4BC H 0.3893 0.6104 1.0288 0.066 Uiso 1 1 calc GR . . . .
C5B C 0.084(2) 0.6115(10) 0.9356(10) 0.035(4) Uiso 1 1 d . . . . .
H5BA H 0.0731 0.6332 0.9730 0.043 Uiso 1 1 calc R . . . .
H5BB H 0.0261 0.5768 0.9111 0.043 Uiso 1 1 calc R . . . .
C6B C 0.1039(19) 0.6786(9) 0.9050(9) 0.045(4) Uiso 1 1 d . . . . .
H6BA H 0.1198 0.6581 0.8693 0.068 Uiso 1 1 calc GR . . . .
H6BB H 0.1565 0.7167 0.9310 0.068 Uiso 1 1 calc GR . . . .
H6BC H 0.0481 0.7036 0.8951 0.068 Uiso 1 1 calc GR . . . .
C7B C 0.1770(18) 0.5311(9) 0.4733(9) 0.037(4) Uiso 1 1 d . . . . .
H7BA H 0.1247 0.5566 0.4812 0.044 Uiso 1 1 calc R . . . .
H7BB H 0.1638 0.5153 0.4306 0.044 Uiso 1 1 calc R . . . .
C8B C 0.2710(19) 0.5904(10) 0.4982(9) 0.044(4) Uiso 1 1 d . . . . .
H8BA H 0.2666 0.6344 0.4783 0.066 Uiso 1 1 calc GR . . . .
H8BB H 0.3233 0.5647 0.4920 0.066 Uiso 1 1 calc GR . . . .
H8BC H 0.2817 0.6093 0.5400 0.066 Uiso 1 1 calc GR . . . .
C9B C 0.0908(17) 0.4085(10) 0.4815(8) 0.039(4) Uiso 1 1 d . . . . .
H9BA H 0.0442 0.4397 0.4918 0.047 Uiso 1 1 calc R . . . .
H9BB H 0.0944 0.3666 0.5041 0.047 Uiso 1 1 calc R . . . .
C10B C 0.053(2) 0.3703(12) 0.4159(10) 0.051(4) Uiso 1 1 d . . . . .
H10A H 0.0311 0.4095 0.3935 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.0003 0.3288 0.4102 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.1028 0.3486 0.4027 0.077 Uiso 1 1 calc GR . . . .
C11B C 0.2557(17) 0.4147(9) 0.4834(8) 0.030(3) Uiso 1 1 d . . . . .
H11B H 0.2926 0.4332 0.4606 0.036 Uiso 1 1 calc R . . . .
C12B C 0.2665(18) 0.3368(9) 0.5055(9) 0.038(4) Uiso 1 1 d . . . . .
H12A H 0.3159 0.3134 0.4926 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.2071 0.3009 0.4897 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.2833 0.3473 0.5481 0.057 Uiso 1 1 calc GR . . . .
C13B C 0.2749(16) 0.3800(8) 0.8546(8) 0.021(3) Uiso 1 1 d . . . . .
C14B C 0.2598(17) 0.4021(9) 0.7962(8) 0.021(3) Uiso 1 1 d . . . . .
C15B C 0.2889(18) 0.3539(9) 0.7528(9) 0.028(3) Uiso 1 1 d . . . . .
H15B H 0.2791 0.3656 0.7151 0.033 Uiso 1 1 calc R . . . .
C16B C 0.3326(17) 0.2884(8) 0.7660(8) 0.021(3) Uiso 1 1 d . . . . .
C17B C 0.3415(16) 0.2695(9) 0.8216(8) 0.030(3) Uiso 1 1 d . . . . .
H17B H 0.3687 0.2249 0.8294 0.036 Uiso 1 1 calc R . . . .
C18B C 0.3124(16) 0.3128(8) 0.8658(8) 0.017(3) Uiso 1 1 d . . . . .
C19B C 0.355(2) 0.2364(10) 0.7170(10) 0.032(4) Uiso 1 1 d . . . . .
C20B C 0.374(2) 0.2754(11) 0.6688(9) 0.053(4) Uiso 1 1 d . . . . .
H20A H 0.3176 0.2959 0.6501 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.3889 0.2374 0.6399 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.4263 0.3181 0.6855 0.079 Uiso 1 1 calc GR . . . .
C21B C 0.2754(18) 0.1657(9) 0.6915(10) 0.043(4) Uiso 1 1 d . . . . .
H21A H 0.2692 0.1379 0.7224 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.2906 0.1307 0.6607 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.2162 0.1837 0.6753 0.064 Uiso 1 1 calc GR . . . .
C22B C 0.452(2) 0.2045(10) 0.7450(10) 0.030(4) Uiso 1 1 d . . . . .
H22A H 0.5024 0.2486 0.7631 0.044 Uiso 1 1 calc GR . . . .
H22B H 0.4685 0.1708 0.7142 0.044 Uiso 1 1 calc GR . . . .
H22C H 0.4428 0.1750 0.7744 0.044 Uiso 1 1 calc GR . . . .
C23B C 0.3243(17) 0.2911(9) 0.9265(8) 0.025(3) Uiso 1 1 d . . . . .
C24B C 0.389(2) 0.3590(10) 0.9761(9) 0.049(4) Uiso 1 1 d . . . . .
H24A H 0.3629 0.4073 0.9730 0.073 Uiso 1 1 calc GR . . . .
H24B H 0.4521 0.3654 0.9718 0.073 Uiso 1 1 calc GR . . . .
H24C H 0.3906 0.3464 1.0141 0.073 Uiso 1 1 calc GR . . . .
C25B C 0.3664(19) 0.2178(9) 0.9307(9) 0.039(4) Uiso 1 1 d . . . . .
H25A H 0.3709 0.2053 0.9691 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.4292 0.2254 0.9254 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.3266 0.1750 0.9005 0.059 Uiso 1 1 calc GR . . . .
C26B C 0.2189(17) 0.2807(9) 0.9328(9) 0.033(3) Uiso 1 1 d . . . . .
H26A H 0.2014 0.3319 0.9427 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.2163 0.2517 0.9635 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.1753 0.2522 0.8958 0.050 Uiso 1 1 calc GR . . . .
C27B C 0.0197(19) 0.4999(10) 0.7938(9) 0.023(3) Uiso 1 1 d . . . . .
C28B C -0.0789(18) 0.4942(9) 0.7566(8) 0.020(3) Uiso 1 1 d . . . . .
C29B C -0.0816(19) 0.5286(9) 0.7010(8) 0.034(4) Uiso 1 1 d . . . . .
H29A H -0.0523 0.5832 0.7125 0.051 Uiso 1 1 calc GR . . . .
H29B H -0.1469 0.5246 0.6778 0.051 Uiso 1 1 calc GR . . . .
H29C H -0.0474 0.4994 0.6778 0.051 Uiso 1 1 calc GR . . . .
C30B C -0.129(2) 0.5426(11) 0.7951(12) 0.056(5) Uiso 1 1 d . . . . .
H30A H -0.1281 0.5201 0.8295 0.085 Uiso 1 1 calc GR . . . .
H30B H -0.1938 0.5419 0.7727 0.085 Uiso 1 1 calc GR . . . .
H30C H -0.0960 0.5962 0.8074 0.085 Uiso 1 1 calc GR . . . .
C31B C -0.130(2) 0.4097(10) 0.7395(9) 0.048(4) Uiso 1 1 d . . . . .
H31A H -0.0890 0.3751 0.7275 0.072 Uiso 1 1 calc GR . . . .
H31B H -0.1871 0.4054 0.7071 0.072 Uiso 1 1 calc GR . . . .
H31C H -0.1477 0.3950 0.7729 0.072 Uiso 1 1 calc GR . . . .
C32B C 0.3104(16) 0.6479(8) 0.8414(8) 0.024(3) Uiso 1 1 d . . . . .
C33B C 0.3895(17) 0.7223(9) 0.8669(8) 0.027(3) Uiso 1 1 d . . . . .
C34B C 0.456(2) 0.7262(10) 0.8282(10) 0.038(4) Uiso 1 1 d . . . . .
H34A H 0.4944 0.6849 0.8324 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.4964 0.7768 0.8400 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.4187 0.7193 0.7875 0.056 Uiso 1 1 calc GR . . . .
C35B C 0.445(2) 0.7259(11) 0.9284(10) 0.046(4) Uiso 1 1 d . . . . .
H35A H 0.4019 0.7248 0.9529 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.4900 0.7739 0.9424 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.4779 0.6811 0.9305 0.069 Uiso 1 1 calc GR . . . .
C36B C 0.3263(18) 0.7926(9) 0.8628(9) 0.036(4) Uiso 1 1 d . . . . .
H36A H 0.2955 0.7925 0.8219 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.3669 0.8425 0.8809 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.2786 0.7847 0.8832 0.054 Uiso 1 1 calc GR . . . .
C37B C 0.3716(19) 0.5183(9) 0.7062(9) 0.024(3) Uiso 1 1 d . . . . .
C38B C 0.4147(18) 0.5102(9) 0.6576(9) 0.027(3) Uiso 1 1 d . . . . .
C39B C 0.5132(18) 0.5027(9) 0.6723(9) 0.022(3) Uiso 1 1 d . . . . .
C40B C 0.5613(17) 0.4994(8) 0.7290(8) 0.024(3) Uiso 1 1 d . . . . .
H40B H 0.6256 0.4938 0.7380 0.029 Uiso 1 1 calc R . . . .
C41B C 0.5140(19) 0.5043(9) 0.7759(9) 0.025(3) Uiso 1 1 d . . . . .
C42B C 0.4213(18) 0.5176(9) 0.7629(9) 0.023(3) Uiso 1 1 d . . . . .
H42B H 0.3919 0.5261 0.7931 0.028 Uiso 1 1 calc R . . . .
C43B C 0.5638(18) 0.4944(9) 0.6222(9) 0.025(3) Uiso 1 1 d . . . . .
C44B C 0.5132(19) 0.4230(10) 0.5739(9) 0.036(4) Uiso 1 1 d . . . . .
H44A H 0.5158 0.3759 0.5902 0.054 Uiso 1 1 calc GR . . . .
H44B H 0.5441 0.4190 0.5428 0.054 Uiso 1 1 calc GR . . . .
H44C H 0.4476 0.4289 0.5579 0.054 Uiso 1 1 calc GR . . . .
C45B C 0.6634(17) 0.4955(10) 0.6434(8) 0.025(3) Uiso 1 1 d . . . . .
H45A H 0.6906 0.5400 0.6756 0.038 Uiso 1 1 calc GR . . . .
H45B H 0.6921 0.4999 0.6119 0.038 Uiso 1 1 calc GR . . . .
H45C H 0.6752 0.4474 0.6571 0.038 Uiso 1 1 calc GR . . . .
C46B C 0.5467(19) 0.5717(9) 0.5923(9) 0.040(4) Uiso 1 1 d . . . . .
H46A H 0.4793 0.5702 0.5751 0.060 Uiso 1 1 calc GR . . . .
H46B H 0.5787 0.5714 0.5619 0.060 Uiso 1 1 calc GR . . . .
H46C H 0.5718 0.6190 0.6222 0.060 Uiso 1 1 calc GR . . . .
C47B C 0.5671(17) 0.4958(9) 0.8350(8) 0.027(3) Uiso 1 1 d . . . . .
C48B C 0.512(2) 0.4942(12) 0.8804(11) 0.052(4) Uiso 1 1 d . . . . .
H48A H 0.4731 0.5356 0.8787 0.078 Uiso 1 1 calc GR . . . .
H48B H 0.5558 0.5023 0.9194 0.078 Uiso 1 1 calc GR . . . .
H48C H 0.4715 0.4438 0.8719 0.078 Uiso 1 1 calc GR . . . .
C49B C 0.6559(19) 0.5609(10) 0.8627(9) 0.043(4) Uiso 1 1 d . . . . .
H49A H 0.6938 0.5623 0.8354 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.6935 0.5493 0.8990 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.6356 0.6114 0.8708 0.064 Uiso 1 1 calc GR . . . .
C50B C 0.611(2) 0.4127(10) 0.8325(10) 0.053(4) Uiso 1 1 d . . . . .
H50A H 0.5591 0.3688 0.8176 0.079 Uiso 1 1 calc GR . . . .
H50B H 0.6472 0.4095 0.8717 0.079 Uiso 1 1 calc GR . . . .
H50C H 0.6513 0.4109 0.8067 0.079 Uiso 1 1 calc GR . . . .
C51B C 0.1045(16) 0.3836(8) 0.6387(8) 0.026(3) Uiso 1 1 d . . . . .
C52B C 0.0385(19) 0.3026(9) 0.6203(9) 0.022(3) Uiso 1 1 d . . . . .
C53B C 0.0358(19) 0.2672(9) 0.6763(9) 0.038(4) Uiso 1 1 d . . . . .
H53A H 0.0999 0.2710 0.7012 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.0064 0.2126 0.6640 0.057 Uiso 1 1 calc GR . . . .
H53C H -0.0006 0.2964 0.6979 0.057 Uiso 1 1 calc GR . . . .
C54B C 0.0699(19) 0.2432(9) 0.5792(10) 0.029(3) Uiso 1 1 d . . . . .
H54A H 0.1352 0.2380 0.5971 0.043 Uiso 1 1 calc GR . . . .
H54B H 0.0650 0.2607 0.5424 0.043 Uiso 1 1 calc GR . . . .
H54C H 0.0298 0.1929 0.5717 0.043 Uiso 1 1 calc GR . . . .
C55B C -0.060(2) 0.3232(11) 0.5885(10) 0.035(4) Uiso 1 1 d . . . . .
H55A H -0.1067 0.2760 0.5754 0.053 Uiso 1 1 calc GR . . . .
H55B H -0.0546 0.3454 0.5549 0.053 Uiso 1 1 calc GR . . . .
H55C H -0.0791 0.3611 0.6156 0.053 Uiso 1 1 calc GR . . . .
C56B C 0.1590(16) 0.6318(8) 0.6424(8) 0.019(3) Uiso 1 1 d . . . . .
C57B C 0.2015(18) 0.7187(9) 0.6483(9) 0.026(3) Uiso 1 1 d . . . . .
C58B C 0.1756(19) 0.7720(10) 0.6973(10) 0.036(4) Uiso 1 1 d . . . . .
H58A H 0.1124 0.7841 0.6822 0.054 Uiso 1 1 calc GR . . . .
H58B H 0.2207 0.8202 0.7109 0.054 Uiso 1 1 calc GR . . . .
H58C H 0.1772 0.7453 0.7298 0.054 Uiso 1 1 calc GR . . . .
C59B C 0.1799(18) 0.7485(9) 0.5912(8) 0.034(4) Uiso 1 1 d . . . . .
H59A H 0.1129 0.7517 0.5782 0.051 Uiso 1 1 calc GR . . . .
H59B H 0.1965 0.7127 0.5615 0.051 Uiso 1 1 calc GR . . . .
H59C H 0.2166 0.8001 0.5975 0.051 Uiso 1 1 calc GR . . . .
C60B C 0.3138(19) 0.7106(10) 0.6716(10) 0.038(4) Uiso 1 1 d . . . . .
H60A H 0.3519 0.7623 0.6822 0.057 Uiso 1 1 calc GR . . . .
H60B H 0.3319 0.6785 0.6407 0.057 Uiso 1 1 calc GR . . . .
H60C H 0.3241 0.6863 0.7058 0.057 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A O1A 1.915(16) . ?
Co1A O2A 2.112(8) . ?
Co1A O3A 1.96(2) . ?
Co1A O5A 1.973(7) . ?
Co1A N1A 2.183(10) . ?
Co2A O2A 2.068(19) . ?
Co2A O4A 2.048(12) . ?
Co2A O6A 2.069(9) . ?
Co2A O7A 2.044(12) . ?
Co2A O9A 2.107(7) . ?
Co2A O11A 2.069(19) . ?
Co3A O7A 2.122(16) . ?
Co3A O8A 1.950(18) . ?
Co3A O10A 1.942(6) . ?
Co3A O12A 1.966(17) . ?
Co3A N2A 2.141(14) . ?
O1A C13A 1.312(14) . ?
O2A C14A 1.31(3) . ?
O3A C27A 1.28(3) . ?
O4A C27A 1.216(14) . ?
O5A C32A 1.26(2) . ?
O6A C32A 1.22(2) . ?
O7A C37A 1.30(4) . ?
O8A C38A 1.25(3) . ?
O9A C51A 1.241(13) . ?
O10A C51A 1.254(13) . ?
O11A C56A 1.203(14) . ?
O12A C56A 1.236(14) . ?
N1A C1A 1.304(14) . ?
N1A C3A 1.53(6) . ?
N1A C5A 1.31(3) . ?
N2A C7A 1.53(2) . ?
N2A C9A 1.43(3) . ?
N2A C11A 1.47(2) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.380(19) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A C4A 1.45(4) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.78(6) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.57(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.51(3) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11A 0.9700 . ?
C11A H11C 0.9700 . ?
C11A C12A 1.55(2) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A C14A 1.40(3) . ?
C13A C18A 1.44(3) . ?
C14A C15A 1.379(16) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.34(4) . ?
C16A C17A 1.42(3) . ?
C16A C19A 1.492(17) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.364(16) . ?
C18A C23A 1.52(3) . ?
C19A C20A 1.50(3) . ?
C19A C21A 1.509(15) . ?
C19A C22A 1.57(4) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A C24A 1.43(3) . ?
C23A C25A 1.58(3) . ?
C23A C26A 1.54(2) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A C28A 1.48(2) . ?
C28A C29A 1.43(3) . ?
C28A C30A 1.46(2) . ?
C28A C31A 1.51(3) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A C33A 1.540(16) . ?
C33A C34A 1.515(15) . ?
C33A C35A 1.43(4) . ?
C33A C36A 1.65(4) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A C38A 1.464(18) . ?
C37A C42A 1.40(3) . ?
C38A C39A 1.41(4) . ?
C39A C40A 1.39(3) . ?
C39A C43A 1.558(17) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.437(17) . ?
C41A C42A 1.30(4) . ?
C41A C47A 1.50(4) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.526(17) . ?
C43A C45A 1.42(4) . ?
C43A C46A 1.56(4) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A C48A 1.56(2) . ?
C47A C49A 1.64(4) . ?
C47A C50A 1.483(17) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51A C52A 1.570(16) . ?
C52A C53A 1.467(19) . ?
C52A C54A 1.56(5) . ?
C52A C55A 1.52(3) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A C57A 1.46(3) . ?
C57A C58A 1.71(5) . ?
C57A C59A 1.444(15) . ?
C57A C60A 1.558(16) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
Co1B O1B 1.999(19) . ?
Co1B O2B 2.073(8) . ?
Co1B O3B 2.234(13) . ?
Co1B O4B 2.168(19) . ?
Co1B O5B 1.993(7) . ?
Co1B N1B 2.146(10) . ?
Co2B O2B 2.030(19) . ?
Co2B O4B 2.173(8) . ?
Co2B O6B 2.058(9) . ?
Co2B O7B 2.075(11) . ?
Co2B O9B 2.080(7) . ?
Co2B O11B 2.035(19) . ?
Co3B O7B 2.142(14) . ?
Co3B O8B 1.987(15) . ?
Co3B O10B 1.971(8) . ?
Co3B O12B 1.974(17) . ?
Co3B N2B 2.132(13) . ?
O1B C13B 1.296(15) . ?
O2B C14B 1.26(3) . ?
O3B C27B 1.28(3) . ?
O4B C27B 1.266(13) . ?
O5B C32B 1.264(19) . ?
O6B C32B 1.23(2) . ?
O7B C37B 1.27(3) . ?
O8B C38B 1.25(3) . ?
O9B C51B 1.248(13) . ?
O10B C51B 1.237(13) . ?
O11B C56B 1.229(13) . ?
O12B C56B 1.261(12) . ?
N1B C1B 1.50(2) . ?
N1B C3B 1.51(3) . ?
N1B C5B 1.44(4) . ?
N2B C7B 1.51(3) . ?
N2B C9B 1.44(2) . ?
N2B C11B 1.48(3) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.534(18) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.49(5) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.51(3) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.54(2) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.52(3) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.54(3) . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C13B C14B 1.47(3) . ?
C13B C18B 1.37(3) . ?
C14B C15B 1.406(18) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.40(4) . ?
C16B C17B 1.39(3) . ?
C16B C19B 1.482(18) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.377(17) . ?
C18B C23B 1.52(3) . ?
C19B C20B 1.49(3) . ?
C19B C21B 1.519(19) . ?
C19B C22B 1.60(4) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C23B C24B 1.55(2) . ?
C23B C25B 1.48(4) . ?
C23B C26B 1.58(3) . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C27B C28B 1.47(4) . ?
C28B C29B 1.53(3) . ?
C28B C30B 1.52(2) . ?
C28B C31B 1.512(16) . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C31B H31A 0.9600 . ?
C31B H31B 0.9600 . ?
C31B H31C 0.9600 . ?
C32B C33B 1.560(17) . ?
C33B C34B 1.506(17) . ?
C33B C35B 1.46(4) . ?
C33B C36B 1.61(4) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C35B H35A 0.9600 . ?
C35B H35B 0.9600 . ?
C35B H35C 0.9600 . ?
C36B H36A 0.9600 . ?
C36B H36B 0.9600 . ?
C36B H36C 0.9600 . ?
C37B C38B 1.450(17) . ?
C37B C42B 1.36(4) . ?
C38B C39B 1.42(4) . ?
C39B C40B 1.36(3) . ?
C39B C43B 1.557(16) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.455(16) . ?
C41B C42B 1.37(4) . ?
C41B C47B 1.46(4) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.515(18) . ?
C43B C45B 1.41(4) . ?
C43B C46B 1.63(4) . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C45B H45A 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H45C 0.9600 . ?
C46B H46A 0.9600 . ?
C46B H46B 0.9600 . ?
C46B H46C 0.9600 . ?
C47B C48B 1.512(16) . ?
C47B C49B 1.55(2) . ?
C47B C50B 1.64(4) . ?
C48B H48A 0.9600 . ?
C48B H48B 0.9600 . ?
C48B H48C 0.9600 . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C51B C52B 1.543(15) . ?
C52B C53B 1.56(3) . ?
C52B C54B 1.50(2) . ?
C52B C55B 1.55(5) . ?
C53B H53A 0.9600 . ?
C53B H53B 0.9600 . ?
C53B H53C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B C57B 1.535(17) . ?
C57B C58B 1.521(17) . ?
C57B C59B 1.50(3) . ?
C57B C60B 1.62(4) . ?
C58B H58A 0.9600 . ?
C58B H58B 0.9600 . ?
C58B H58C 0.9600 . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1A O2A 78.1(5) . . ?
O1A Co1A O3A 109.1(5) . . ?
O1A Co1A O5A 120.6(7) . . ?
O1A Co1A N1A 100.4(7) . . ?
O2A Co1A N1A 175.2(4) . . ?
O3A Co1A O2A 90.0(6) . . ?
O3A Co1A O5A 128.9(7) . . ?
O3A Co1A N1A 86.3(7) . . ?
O5A Co1A O2A 89.2(3) . . ?
O5A Co1A N1A 95.4(3) . . ?
O2A Co2A O6A 86.5(5) . . ?
O2A Co2A O9A 86.2(5) . . ?
O2A Co2A O11A 168.7(3) . . ?
O4A Co2A O2A 88.3(6) . . ?
O4A Co2A O6A 99.5(4) . . ?
O4A Co2A O9A 85.7(4) . . ?
O4A Co2A O11A 86.1(6) . . ?
O6A Co2A O9A 170.9(8) . . ?
O6A Co2A O11A 84.8(5) . . ?
O7A Co2A O2A 97.6(7) . . ?
O7A Co2A O4A 170.7(7) . . ?
O7A Co2A O6A 88.1(4) . . ?
O7A Co2A O9A 87.5(3) . . ?
O7A Co2A O11A 89.2(7) . . ?
O11A Co2A O9A 103.2(6) . . ?
O7A Co3A N2A 169.1(4) . . ?
O8A Co3A O7A 79.0(6) . . ?
O8A Co3A O12A 123.8(5) . . ?
O8A Co3A N2A 92.6(6) . . ?
O10A Co3A O7A 92.7(4) . . ?
O10A Co3A O8A 115.9(6) . . ?
O10A Co3A O12A 119.4(6) . . ?
O10A Co3A N2A 97.3(4) . . ?
O12A Co3A O7A 89.3(7) . . ?
O12A Co3A N2A 89.7(6) . . ?
C13A O1A Co1A 118.5(13) . . ?
Co2A O2A Co1A 111.5(7) . . ?
C14A O2A Co1A 111.0(12) . . ?
C14A O2A Co2A 137.4(9) . . ?
C27A O3A Co1A 130.3(10) . . ?
C27A O4A Co2A 134.6(18) . . ?
C32A O5A Co1A 128.5(12) . . ?
C32A O6A Co2A 139.5(11) . . ?
Co2A O7A Co3A 113.1(10) . . ?
C37A O7A Co2A 134.6(15) . . ?
C37A O7A Co3A 111.4(9) . . ?
C38A O8A Co3A 116.9(11) . . ?
C51A O9A Co2A 136.9(7) . . ?
C51A O10A Co3A 133.1(7) . . ?
C56A O11A Co2A 130.7(17) . . ?
C56A O12A Co3A 129.2(15) . . ?
C1A N1A Co1A 114.7(8) . . ?
C1A N1A C3A 98(2) . . ?
C1A N1A C5A 131.7(16) . . ?
C3A N1A Co1A 105.2(15) . . ?
C5A N1A Co1A 108.3(11) . . ?
C5A N1A C3A 91(3) . . ?
C7A N2A Co3A 110.8(7) . . ?
C9A N2A Co3A 106.4(7) . . ?
C9A N2A C7A 106.4(19) . . ?
C9A N2A C11A 111.9(11) . . ?
C11A N2A Co3A 112.0(16) . . ?
C11A N2A C7A 109.2(9) . . ?
N1A C1A H1A 113.1 . . ?
N1A C1A C2A 133.7(16) . . ?
C2A C1A H1A 113.1 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4A C3A N1A 127(2) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1A C5A H5A 128.3 . . ?
N1A C5A C6A 103(3) . . ?
C6A C5A H5A 128.3 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7AA 109.5 . . ?
N2A C7A H7AB 109.5 . . ?
N2A C7A C8A 111(2) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2A C9A H9AA 108.0 . . ?
N2A C9A H9AB 108.0 . . ?
N2A C9A C10A 117.1(12) . . ?
H9AA C9A H9AB 107.3 . . ?
C10A C9A H9AA 108.0 . . ?
C10A C9A H9AB 108.0 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A H11A 108.6 . . ?
N2A C11A H11C 108.6 . . ?
N2A C11A C12A 114.6(10) . . ?
H11A C11A H11C 107.6 . . ?
C12A C11A H11A 108.6 . . ?
C12A C11A H11C 108.6 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O1A C13A C14A 115.3(19) . . ?
O1A C13A C18A 124.9(17) . . ?
C14A C13A C18A 119.8(12) . . ?
O2A C14A C13A 116.2(12) . . ?
O2A C14A C15A 123(2) . . ?
C15A C14A C13A 121(2) . . ?
C14A C15A H15A 119.1 . . ?
C16A C15A C14A 122(2) . . ?
C16A C15A H15A 119.1 . . ?
C15A C16A C17A 117.2(13) . . ?
C15A C16A C19A 123.1(19) . . ?
C17A C16A C19A 120(2) . . ?
C16A C17A H17A 117.6 . . ?
C18A C17A C16A 125(2) . . ?
C18A C17A H17A 117.6 . . ?
C13A C18A C23A 120.2(11) . . ?
C17A C18A C13A 115.5(18) . . ?
C17A C18A C23A 124.0(19) . . ?
C16A C19A C20A 113.6(19) . . ?
C16A C19A C21A 108.1(11) . . ?
C16A C19A C22A 110.6(19) . . ?
C20A C19A C21A 109.8(17) . . ?
C20A C19A C22A 106.0(14) . . ?
C21A C19A C22A 109(2) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C18A C23A C25A 103.7(19) . . ?
C18A C23A C26A 111.1(11) . . ?
C24A C23A C18A 112.9(11) . . ?
C24A C23A C25A 107.9(12) . . ?
C24A C23A C26A 112(2) . . ?
C26A C23A C25A 108.7(13) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O3A C27A C28A 117.4(13) . . ?
O4A C27A O3A 119.4(17) . . ?
O4A C27A C28A 123(2) . . ?
C27A C28A C31A 105(2) . . ?
C29A C28A C27A 110.4(12) . . ?
C29A C28A C30A 116(3) . . ?
C29A C28A C31A 105.1(14) . . ?
C30A C28A C27A 111.3(12) . . ?
C30A C28A C31A 108.6(15) . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O5A C32A C33A 116.4(17) . . ?
O6A C32A O5A 125.5(10) . . ?
O6A C32A C33A 118.1(16) . . ?
C32A C33A C36A 100.6(18) . . ?
C34A C33A C32A 109.9(10) . . ?
C34A C33A C36A 107(2) . . ?
C35A C33A C32A 114.6(18) . . ?
C35A C33A C34A 114(2) . . ?
C35A C33A C36A 109.5(13) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O7A C37A C38A 114(2) . . ?
O7A C37A C42A 127.5(14) . . ?
C42A C37A C38A 118(3) . . ?
O8A C38A C37A 118(3) . . ?
O8A C38A C39A 121.7(15) . . ?
C39A C38A C37A 120(2) . . ?
C38A C39A C43A 121(2) . . ?
C40A C39A C38A 118.1(15) . . ?
C40A C39A C43A 121(3) . . ?
C39A C40A H40A 119.6 . . ?
C39A C40A C41A 121(3) . . ?
C41A C40A H40A 119.6 . . ?
C40A C41A C47A 117(3) . . ?
C42A C41A C40A 121(3) . . ?
C42A C41A C47A 121.3(15) . . ?
C37A C42A H42A 119.0 . . ?
C41A C42A C37A 122.0(16) . . ?
C41A C42A H42A 119.0 . . ?
C44A C43A C39A 109.6(10) . . ?
C44A C43A C46A 110(2) . . ?
C45A C43A C39A 112(2) . . ?
C45A C43A C44A 111(2) . . ?
C45A C43A C46A 108.7(13) . . ?
C46A C43A C39A 105.8(18) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C41A C47A C48A 107.8(16) . . ?
C41A C47A C49A 112.8(14) . . ?
C48A C47A C49A 104(2) . . ?
C50A C47A C41A 118(3) . . ?
C50A C47A C48A 108.0(12) . . ?
C50A C47A C49A 105.2(19) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O9A C51A O10A 125.6(9) . . ?
O9A C51A C52A 118.7(10) . . ?
O10A C51A C52A 115.6(9) . . ?
C53A C52A C51A 111.8(9) . . ?
C53A C52A C54A 107.5(19) . . ?
C53A C52A C55A 113(2) . . ?
C54A C52A C51A 102(2) . . ?
C55A C52A C51A 110.6(14) . . ?
C55A C52A C54A 111.1(13) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
O11A C56A O12A 128.9(16) . . ?
O11A C56A C57A 119.4(14) . . ?
O12A C56A C57A 110.7(14) . . ?
C56A C57A C58A 106.7(12) . . ?
C56A C57A C60A 112.6(16) . . ?
C59A C57A C56A 116(2) . . ?
C59A C57A C58A 106(2) . . ?
C59A C57A C60A 112.4(10) . . ?
C60A C57A C58A 102(2) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
O1B Co1B O2B 77.9(6) . . ?
O1B Co1B O3B 94.8(6) . . ?
O1B Co1B O4B 141.7(4) . . ?
O1B Co1B N1B 95.9(7) . . ?
O2B Co1B O3B 94.1(4) . . ?
O2B Co1B O4B 76.8(6) . . ?
O2B Co1B N1B 173.5(10) . . ?
O4B Co1B O3B 59.2(5) . . ?
O5B Co1B O1B 108.4(6) . . ?
O5B Co1B O2B 88.6(3) . . ?
O5B Co1B O3B 156.7(7) . . ?
O5B Co1B O4B 99.2(5) . . ?
O5B Co1B N1B 91.9(3) . . ?
N1B Co1B O3B 88.0(5) . . ?
N1B Co1B O4B 109.4(8) . . ?
O2B Co2B O4B 77.6(6) . . ?
O2B Co2B O6B 90.7(6) . . ?
O2B Co2B O7B 94.9(7) . . ?
O2B Co2B O9B 85.8(5) . . ?
O2B Co2B O11B 174.2(3) . . ?
O6B Co2B O4B 87.8(3) . . ?
O6B Co2B O7B 86.3(4) . . ?
O6B Co2B O9B 175.9(7) . . ?
O7B Co2B O4B 170.4(7) . . ?
O7B Co2B O9B 91.8(3) . . ?
O9B Co2B O4B 93.7(3) . . ?
O11B Co2B O4B 97.3(6) . . ?
O11B Co2B O6B 86.3(5) . . ?
O11B Co2B O7B 89.9(6) . . ?
O11B Co2B O9B 97.3(6) . . ?
O8B Co3B O7B 76.6(5) . . ?
O8B Co3B N2B 95.3(5) . . ?
O10B Co3B O7B 85.9(4) . . ?
O10B Co3B O8B 117.2(7) . . ?
O10B Co3B O12B 119.9(5) . . ?
O10B Co3B N2B 96.3(4) . . ?
O12B Co3B O7B 91.7(6) . . ?
O12B Co3B O8B 120.5(5) . . ?
O12B Co3B N2B 94.0(6) . . ?
N2B Co3B O7B 171.8(7) . . ?
C13B O1B Co1B 116.9(13) . . ?
Co2B O2B Co1B 101.1(7) . . ?
C14B O2B Co1B 114.6(10) . . ?
C14B O2B Co2B 143.6(9) . . ?
C27B O3B Co1B 90.1(11) . . ?
Co1B O4B Co2B 93.8(7) . . ?
C27B O4B Co1B 93.5(16) . . ?
C27B O4B Co2B 127.0(7) . . ?
C32B O5B Co1B 125.6(12) . . ?
C32B O6B Co2B 132.0(9) . . ?
Co2B O7B Co3B 111.6(8) . . ?
C37B O7B Co2B 134.5(14) . . ?
C37B O7B Co3B 113.0(9) . . ?
C38B O8B Co3B 115.9(9) . . ?
C51B O9B Co2B 131.9(9) . . ?
C51B O10B Co3B 129.1(10) . . ?
C56B O11B Co2B 124.0(16) . . ?
C56B O12B Co3B 122.1(17) . . ?
C1B N1B Co1B 105.7(7) . . ?
C1B N1B C3B 110.5(18) . . ?
C3B N1B Co1B 110.6(9) . . ?
C5B N1B Co1B 109.9(17) . . ?
C5B N1B C1B 109.7(13) . . ?
C5B N1B C3B 110.3(14) . . ?
C7B N2B Co3B 110.3(7) . . ?
C9B N2B Co3B 108.2(7) . . ?
C9B N2B C7B 110.1(19) . . ?
C9B N2B C11B 110.1(10) . . ?
C11B N2B Co3B 108.6(15) . . ?
C11B N2B C7B 109.5(11) . . ?
N1B C1B H1BA 108.0 . . ?
N1B C1B H1BB 108.0 . . ?
N1B C1B C2B 117.1(10) . . ?
H1BA C1B H1BB 107.3 . . ?
C2B C1B H1BA 108.0 . . ?
C2B C1B H1BB 108.0 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C3B H3BA 108.7 . . ?
N1B C3B H3BB 108.7 . . ?
H3BA C3B H3BB 107.6 . . ?
C4B C3B N1B 114.2(14) . . ?
C4B C3B H3BA 108.7 . . ?
C4B C3B H3BB 108.7 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1B C5B H5BA 108.9 . . ?
N1B C5B H5BB 108.9 . . ?
N1B C5B C6B 113.3(15) . . ?
H5BA C5B H5BB 107.7 . . ?
C6B C5B H5BA 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2B C7B H7BA 109.3 . . ?
N2B C7B H7BB 109.3 . . ?
N2B C7B C8B 111(2) . . ?
H7BA C7B H7BB 108.0 . . ?
C8B C7B H7BA 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2B C9B H9BA 108.0 . . ?
N2B C9B H9BB 108.0 . . ?
N2B C9B C10B 117.3(10) . . ?
H9BA C9B H9BB 107.2 . . ?
C10B C9B H9BA 108.0 . . ?
C10B C9B H9BB 108.0 . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N2B C11B H11B 122.1 . . ?
N2B C11B C12B 115.8(10) . . ?
C12B C11B H11B 122.1 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
O1B C13B C14B 114(2) . . ?
O1B C13B C18B 124.1(17) . . ?
C18B C13B C14B 121.4(12) . . ?
O2B C14B C13B 116.0(11) . . ?
O2B C14B C15B 126.3(19) . . ?
C15B C14B C13B 118(2) . . ?
C14B C15B H15B 119.8 . . ?
C16B C15B C14B 120(2) . . ?
C16B C15B H15B 119.8 . . ?
C15B C16B C19B 118(2) . . ?
C17B C16B C15B 118.7(13) . . ?
C17B C16B C19B 123(2) . . ?
C16B C17B H17B 118.0 . . ?
C18B C17B C16B 124(2) . . ?
C18B C17B H17B 118.0 . . ?
C13B C18B C17B 117.7(18) . . ?
C13B C18B C23B 119.5(11) . . ?
C17B C18B C23B 123(2) . . ?
C16B C19B C20B 115.8(18) . . ?
C16B C19B C21B 109.0(13) . . ?
C16B C19B C22B 107(2) . . ?
C20B C19B C21B 110.7(19) . . ?
C20B C19B C22B 105.4(18) . . ?
C21B C19B C22B 108.2(19) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C18B C23B C24B 110.5(12) . . ?
C18B C23B C26B 104.0(19) . . ?
C24B C23B C26B 109.9(12) . . ?
C25B C23B C18B 112.1(12) . . ?
C25B C23B C24B 109(2) . . ?
C25B C23B C26B 111.6(12) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
O3B C27B C28B 120.2(12) . . ?
O4B C27B O3B 117(3) . . ?
O4B C27B C28B 122(2) . . ?
C27B C28B C29B 111.4(13) . . ?
C27B C28B C30B 105.6(17) . . ?
C27B C28B C31B 111(3) . . ?
C30B C28B C29B 110(2) . . ?
C31B C28B C29B 110.3(14) . . ?
C31B C28B C30B 108.2(12) . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C28B C30B H30A 109.5 . . ?
C28B C30B H30B 109.5 . . ?
C28B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C28B C31B H31A 109.5 . . ?
C28B C31B H31B 109.5 . . ?
C28B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
O5B C32B C33B 114.9(17) . . ?
O6B C32B O5B 127.2(11) . . ?
O6B C32B C33B 117.9(13) . . ?
C32B C33B C36B 101.2(19) . . ?
C34B C33B C32B 110.6(9) . . ?
C34B C33B C36B 110.9(18) . . ?
C35B C33B C32B 113.0(15) . . ?
C35B C33B C34B 110(2) . . ?
C35B C33B C36B 110.6(13) . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33B C35B H35A 109.5 . . ?
C33B C35B H35B 109.5 . . ?
C33B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C33B C36B H36A 109.5 . . ?
C33B C36B H36B 109.5 . . ?
C33B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
O7B C37B C38B 113(2) . . ?
O7B C37B C42B 124.2(15) . . ?
C42B C37B C38B 123(3) . . ?
O8B C38B C37B 119(2) . . ?
O8B C38B C39B 123.9(14) . . ?
C39B C38B C37B 117(2) . . ?
C38B C39B C43B 119(2) . . ?
C40B C39B C38B 120.2(14) . . ?
C40B C39B C43B 121(2) . . ?
C39B C40B H40B 119.3 . . ?
C39B C40B C41B 121(2) . . ?
C41B C40B H40B 119.3 . . ?
C40B C41B C47B 119(3) . . ?
C42B C41B C40B 119(3) . . ?
C42B C41B C47B 122.1(14) . . ?
C37B C42B C41B 120.4(16) . . ?
C37B C42B H42B 119.8 . . ?
C41B C42B H42B 119.8 . . ?
C39B C43B C46B 105.1(17) . . ?
C44B C43B C39B 110.1(10) . . ?
C44B C43B C46B 106(2) . . ?
C45B C43B C39B 113(2) . . ?
C45B C43B C44B 113.4(19) . . ?
C45B C43B C46B 108.1(12) . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C45B H45A 109.5 . . ?
C43B C45B H45B 109.5 . . ?
C43B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C43B C46B H46A 109.5 . . ?
C43B C46B H46B 109.5 . . ?
C43B C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C41B C47B C48B 117(3) . . ?
C41B C47B C49B 111.9(15) . . ?
C41B C47B C50B 111.2(14) . . ?
C48B C47B C49B 107.3(12) . . ?
C48B C47B C50B 104.2(18) . . ?
C49B C47B C50B 104(2) . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C47B C49B H49A 109.5 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C47B C50B H50A 109.5 . . ?
C47B C50B H50B 109.5 . . ?
C47B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
O9B C51B C52B 117.2(10) . . ?
O10B C51B O9B 127.5(9) . . ?
O10B C51B C52B 115.3(9) . . ?
C51B C52B C53B 110.4(15) . . ?
C51B C52B C55B 103(2) . . ?
C54B C52B C51B 112.8(12) . . ?
C54B C52B C53B 108(2) . . ?
C54B C52B C55B 110.6(19) . . ?
C55B C52B C53B 112.4(15) . . ?
C52B C53B H53A 109.5 . . ?
C52B C53B H53B 109.5 . . ?
C52B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C52B C54B H54A 109.5 . . ?
C52B C54B H54B 109.5 . . ?
C52B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C52B C55B H55A 109.5 . . ?
C52B C55B H55B 109.5 . . ?
C52B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
O11B C56B O12B 124.4(9) . . ?
O11B C56B C57B 119.6(9) . . ?
O12B C56B C57B 115.9(10) . . ?
C56B C57B C60B 98(2) . . ?
C58B C57B C56B 110.9(9) . . ?
C58B C57B C60B 108.4(18) . . ?
C59B C57B C56B 114.6(14) . . ?
C59B C57B C58B 112(2) . . ?
C59B C57B C60B 111.4(12) . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C57B C59B H59A 109.5 . . ?
C57B C59B H59B 109.5 . . ?
C57B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C57B C60B H60A 109.5 . . ?
C57B C60B H60B 109.5 . . ?
C57B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_co3sq2_p2_0m
_database_code_depnum_ccdc_archive 'CCDC 1481095'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C60 H102 Co3 N2 O12), 0.5(C60 H105 Co3 N2 O12)'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_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 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3050 0.6296 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5270(19)
_cell_length_b                   17.177(2)
_cell_length_c                   23.735(2)
_cell_angle_alpha                99.475(8)
_cell_angle_beta                 105.533(8)
_cell_angle_gamma                95.668(8)
_cell_volume                     5564.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.13
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1682
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.422
_diffrn_reflns_Laue_measured_fraction_max 0.422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31445
_diffrn_reflns_point_group_measured_fraction_full 0.422
_diffrn_reflns_point_group_measured_fraction_max 0.422
_diffrn_reflns_theta_full        16.417
_diffrn_reflns_theta_max         16.417
_diffrn_reflns_theta_min         0.959
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.422
_diffrn_measured_fraction_theta_max 0.422
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3198
_reflns_number_total             5043
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1160P)²+58.2190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2534
_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
2.a Secondary CH2 refined with riding coordinates:
 C7A(H7Aa,H7Ab), C9A(H9Aa,H9Ab), C11A(H11a,H11c), C1B(H1Ba,H1Bb), C3B(H3Ba,
 H3Bb), C5B(H5Ba,H5Bb), C7B(H7Ba,H7Bb), C9B(H9Ba,H9Bb)
2.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C5A(H5A), C15A(H15A), C17A(H17A), C40A(H40A), C42A(H42A),
 C11B(H11B), C15B(H15B), C17B(H17B), C40B(H40B), C42B(H42B)
2.c Idealised Me refined as rotating group:
 C2A(H2Aa,H2Ab,H2Ac), C4A(H4Aa,H4Ab,H4Ac), C6A(H6Aa,H6Ab,H6Ac), C8A(H8Aa,H8Ab,
 H8Ac), C10A(H10d,H10e,H10f), C12A(H12d,H12e,H12f), C20A(H20d,H20e,H20f),
 C21A(H21d,H21e,H21f), C22A(H22d,H22e,H22f), C24A(H24d,H24e,H24f), C25A(H25d,
 H25e,H25f), C26A(H26d,H26e,H26f), C29A(H29d,H29e,H29f), C30A(H30d,H30e,H30f),
 C31A(H31d,H31e,H31f), C34A(H34d,H34e,H34f), C35A(H35d,H35e,H35f), C36A(H36d,
 H36e,H36f), C44A(H44d,H44e,H44f), C45A(H45d,H45e,H45f), C46A(H46d,H46e,H46f),
 C48A(H48d,H48e,H48f), C49A(H49d,H49e,H49f), C50A(H50d,H50e,H50f), C53A(H53d,
 H53e,H53f), C54A(H54d,H54e,H54f), C55A(H55d,H55e,H55f), C58A(H58d,H58e,H58f),
 C59A(H59d,H59e,H59f), C60A(H60d,H60e,H60f), C2B(H2Ba,H2Bb,H2Bc), C4B(H4Ba,H4Bb,
 H4Bc), C6B(H6Ba,H6Bb,H6Bc), C8B(H8Ba,H8Bb,H8Bc), C10B(H10a,H10b,H10c),
 C12B(H12a,H12b,H12c), C20B(H20a,H20b,H20c), C21B(H21a,H21b,H21c), C22B(H22a,
 H22b,H22c), C24B(H24a,H24b,H24c), C25B(H25a,H25b,H25c), C26B(H26a,H26b,H26c),
 C29B(H29a,H29b,H29c), C30B(H30a,H30b,H30c), C31B(H31a,H31b,H31c), C34B(H34a,
 H34b,H34c), C35B(H35a,H35b,H35c), C36B(H36a,H36b,H36c), C44B(H44a,H44b,H44c),
 C45B(H45a,H45b,H45c), C46B(H46a,H46b,H46c), C48B(H48a,H48b,H48c), C49B(H49a,
 H49b,H49c), C50B(H50a,H50b,H50c), C53B(H53a,H53b,H53c), C54B(H54a,H54b,H54c),
 C55B(H55a,H55b,H55c), C58B(H58a,H58b,H58c), C59B(H59a,H59b,H59c), C60B(H60a,
 H60b,H60c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1A Co 0.7206(4) 1.04770(18) 0.88278(18) 0.0297(8) Uiso 1 1 d . . . . .
Co2A Co 0.6811(4) 1.05220(17) 0.73320(18) 0.040(4) Uani 1 1 d . . . . .
Co3A Co 0.7290(4) 1.01307(19) 0.59629(19) 0.0308(8) Uiso 1 1 d . . . . .
O1A O 0.7572(17) 0.9482(8) 0.9005(8) 0.031(3) Uiso 1 1 d . . . . .
O2A O 0.7304(19) 0.9911(9) 0.7999(9) 0.040(4) Uiso 1 1 d . . . . .
O3A O 0.5816(19) 1.0323(10) 0.8499(10) 0.048(4) Uiso 1 1 d . . . . .
O4A O 0.5565(18) 1.0619(9) 0.7591(9) 0.042(4) Uiso 1 1 d . . . . .
O5A O 0.8175(17) 1.1368(8) 0.8826(8) 0.035(3) Uiso 1 1 d . . . . .
O6A O 0.7692(17) 1.1525(9) 0.7894(9) 0.039(4) Uiso 1 1 d . . . . .
O7A O 0.784(2) 1.0369(11) 0.6903(10) 0.042(4) Uiso 1 1 d . . . . .
O8A O 0.8631(19) 0.9995(10) 0.6071(10) 0.044(4) Uiso 1 1 d . . . . .
O9A O 0.6088(17) 0.9411(9) 0.6827(8) 0.036(3) Uiso 1 1 d . . . . .
O10A O 0.6435(17) 0.9184(9) 0.5952(9) 0.040(4) Uiso 1 1 d . . . . .
O11A O 0.6260(18) 1.1326(9) 0.6788(9) 0.040(4) Uiso 1 1 d . . . . .
O12A O 0.685(2) 1.1165(10) 0.6012(10) 0.058(4) Uiso 1 1 d . . . . .
N1A N 0.703(2) 1.0971(13) 0.9685(12) 0.033(5) Uiso 1 1 d . . . . .
N2A N 0.701(2) 1.0007(11) 0.5032(10) 0.034(4) Uiso 1 1 d . . . . .
C1A C 0.632(3) 1.0547(14) 0.9828(14) 0.047(6) Uiso 1 1 d . . . . .
H1A H 0.5977 1.0853 1.0032 0.056 Uiso 1 1 calc R . . . .
C2A C 0.604(3) 0.9753(14) 0.9726(17) 0.054(7) Uiso 1 1 d . . . . .
H2AA H 0.6244 0.9495 0.9400 0.081 Uiso 1 1 calc GR . . . .
H2AB H 0.5344 0.9647 0.9626 0.081 Uiso 1 1 calc GR . . . .
H2AC H 0.6316 0.9553 1.0077 0.081 Uiso 1 1 calc GR . . . .
C3A C 0.784(5) 1.099(3) 1.014(2) 0.091(10) Uiso 1 1 d . . . . .
C4A C 0.883(3) 1.1100(15) 1.0092(16) 0.055(7) Uiso 1 1 d . . . . .
H4AA H 0.8934 1.1566 0.9930 0.082 Uiso 1 1 calc GR . . . .
H4AB H 0.8930 1.0641 0.9835 0.082 Uiso 1 1 calc GR . . . .
H4AC H 0.9287 1.1165 1.0481 0.082 Uiso 1 1 calc GR . . . .
C5A C 0.707(4) 1.1820(17) 0.9681(19) 0.055(7) Uiso 1 1 d . . . . .
H5A H 0.7524 1.2207 0.9968 0.066 Uiso 1 1 calc R . . . .
C6A C 0.621(3) 1.2045(16) 0.9099(17) 0.051(7) Uiso 1 1 d . . . . .
H6AA H 0.6324 1.1827 0.8729 0.076 Uiso 1 1 calc GR . . . .
H6AB H 0.6251 1.2614 0.9144 0.076 Uiso 1 1 calc GR . . . .
H6AC H 0.5581 1.1820 0.9101 0.076 Uiso 1 1 calc GR . . . .
C7A C 0.726(3) 1.0830(14) 0.4869(14) 0.044(6) Uiso 1 1 d . . . . .
H7AA H 0.6853 1.1198 0.4990 0.053 Uiso 1 1 calc R . . . .
H7AB H 0.7147 1.0766 0.4441 0.053 Uiso 1 1 calc R . . . .
C8A C 0.836(3) 1.1179(14) 0.5199(13) 0.037(5) Uiso 1 1 d . . . . .
H8AA H 0.8497 1.1711 0.5136 0.055 Uiso 1 1 calc GR . . . .
H8AB H 0.8766 1.0847 0.5043 0.055 Uiso 1 1 calc GR . . . .
H8AC H 0.8488 1.1190 0.5619 0.055 Uiso 1 1 calc GR . . . .
C9A C 0.597(3) 0.9792(14) 0.4759(13) 0.035(5) Uiso 1 1 d . . . . .
H9AA H 0.5667 1.0202 0.4945 0.042 Uiso 1 1 calc R . . . .
H9AB H 0.5774 0.9301 0.4877 0.042 Uiso 1 1 calc R . . . .
C10A C 0.552(3) 0.9674(17) 0.4099(15) 0.056(7) Uiso 1 1 d . . . . .
H10D H 0.5989 0.9537 0.3897 0.083 Uiso 1 1 calc GR . . . .
H10E H 0.5302 1.0159 0.4002 0.083 Uiso 1 1 calc GR . . . .
H10F H 0.4979 0.9252 0.3974 0.083 Uiso 1 1 calc GR . . . .
C11A C 0.754(3) 0.9467(13) 0.4765(14) 0.041(6) Uiso 1 1 d . . . . .
H11A H 0.8232 0.9642 0.4947 0.049 Uiso 1 1 calc R . . . .
H11C H 0.7400 0.9470 0.4342 0.049 Uiso 1 1 calc R . . . .
C12A C 0.728(3) 0.8623(13) 0.4852(13) 0.040(6) Uiso 1 1 d . . . . .
H12D H 0.6624 0.8419 0.4620 0.060 Uiso 1 1 calc GR . . . .
H12E H 0.7341 0.8633 0.5266 0.060 Uiso 1 1 calc GR . . . .
H12F H 0.7705 0.8286 0.4726 0.060 Uiso 1 1 calc GR . . . .
C13A C 0.783(2) 0.9007(12) 0.8599(12) 0.022(5) Uiso 1 1 d . . . . .
C14A C 0.775(2) 0.9246(12) 0.8065(12) 0.019(5) Uiso 1 1 d . . . . .
C15A C 0.800(3) 0.8788(14) 0.7606(14) 0.039(6) Uiso 1 1 d . . . . .
H15A H 0.7874 0.8933 0.7235 0.047 Uiso 1 1 calc R . . . .
C16A C 0.843(2) 0.8128(12) 0.7691(12) 0.019(4) Uiso 1 1 d . . . . .
C17A C 0.851(2) 0.7855(13) 0.8235(12) 0.030(5) Uiso 1 1 d . . . . .
H17A H 0.8771 0.7392 0.8288 0.036 Uiso 1 1 calc R . . . .
C18A C 0.819(2) 0.8272(12) 0.8690(12) 0.020(4) Uiso 1 1 d . . . . .
C19A C 0.869(3) 0.7639(15) 0.7189(15) 0.034(5) Uiso 1 1 d . . . . .
C20A C 0.869(3) 0.8078(14) 0.6681(13) 0.043(6) Uiso 1 1 d . . . . .
H20D H 0.8059 0.8218 0.6527 0.064 Uiso 1 1 calc GR . . . .
H20E H 0.8849 0.7738 0.6369 0.064 Uiso 1 1 calc GR . . . .
H20F H 0.9157 0.8554 0.6827 0.064 Uiso 1 1 calc GR . . . .
C21A C 0.791(3) 0.6898(12) 0.6957(13) 0.037(5) Uiso 1 1 d . . . . .
H21D H 0.7333 0.7035 0.6717 0.056 Uiso 1 1 calc GR . . . .
H21E H 0.7786 0.6701 0.7289 0.056 Uiso 1 1 calc GR . . . .
H21F H 0.8141 0.6493 0.6721 0.056 Uiso 1 1 calc GR . . . .
C22A C 0.968(3) 0.7438(16) 0.7438(16) 0.041(6) Uiso 1 1 d . . . . .
H22D H 0.9855 0.7104 0.7130 0.061 Uiso 1 1 calc GR . . . .
H22E H 0.9679 0.7159 0.7757 0.061 Uiso 1 1 calc GR . . . .
H22F H 1.0135 0.7920 0.7587 0.061 Uiso 1 1 calc GR . . . .
C23A C 0.818(2) 0.7946(12) 0.9241(12) 0.024(5) Uiso 1 1 d . . . . .
C24A C 0.856(3) 0.7215(13) 0.9250(14) 0.039(6) Uiso 1 1 d . . . . .
H24D H 0.8153 0.6811 0.8925 0.058 Uiso 1 1 calc GR . . . .
H24E H 0.8576 0.7052 0.9621 0.058 Uiso 1 1 calc GR . . . .
H24F H 0.9199 0.7287 0.9210 0.058 Uiso 1 1 calc GR . . . .
C25A C 0.704(3) 0.7771(14) 0.9177(14) 0.040(6) Uiso 1 1 d . . . . .
H25D H 0.6818 0.8262 0.9294 0.060 Uiso 1 1 calc GR . . . .
H25E H 0.6938 0.7409 0.9429 0.060 Uiso 1 1 calc GR . . . .
H25F H 0.6695 0.7537 0.8770 0.060 Uiso 1 1 calc GR . . . .
C26A C 0.860(4) 0.8590(17) 0.9779(16) 0.062(7) Uiso 1 1 d . . . . .
H26D H 0.8969 0.9013 0.9681 0.093 Uiso 1 1 calc GR . . . .
H26E H 0.9009 0.8378 1.0088 0.093 Uiso 1 1 calc GR . . . .
H26F H 0.8087 0.8792 0.9917 0.093 Uiso 1 1 calc GR . . . .
C27A C 0.531(3) 1.0279(14) 0.7975(14) 0.032(5) Uiso 1 1 d . . . . .
C28A C 0.430(3) 0.9792(15) 0.7762(14) 0.041(6) Uiso 1 1 d . . . . .
C29A C 0.394(4) 0.963(2) 0.7128(17) 0.083(9) Uiso 1 1 d . . . . .
H29D H 0.4446 0.9495 0.6959 0.125 Uiso 1 1 calc GR . . . .
H29E H 0.3702 1.0089 0.6996 0.125 Uiso 1 1 calc GR . . . .
H29F H 0.3418 0.9186 0.7000 0.125 Uiso 1 1 calc GR . . . .
C30A C 0.370(4) 1.009(2) 0.8088(18) 0.089(9) Uiso 1 1 d . . . . .
H30D H 0.3054 0.9807 0.7915 0.134 Uiso 1 1 calc GR . . . .
H30E H 0.3695 1.0648 0.8083 0.134 Uiso 1 1 calc GR . . . .
H30F H 0.3935 1.0023 0.8493 0.134 Uiso 1 1 calc GR . . . .
C31A C 0.454(3) 0.8955(15) 0.7892(16) 0.056(7) Uiso 1 1 d . . . . .
H31D H 0.5006 0.8790 0.7696 0.084 Uiso 1 1 calc GR . . . .
H31E H 0.3962 0.8570 0.7746 0.084 Uiso 1 1 calc GR . . . .
H31F H 0.4800 0.8995 0.8315 0.084 Uiso 1 1 calc GR . . . .
C32A C 0.827(2) 1.1701(12) 0.8434(13) 0.026(5) Uiso 1 1 d . . . . .
C33A C 0.901(3) 1.2465(13) 0.8580(13) 0.033(5) Uiso 1 1 d . . . . .
C34A C 0.952(3) 1.2445(16) 0.8107(14) 0.036(5) Uiso 1 1 d . . . . .
H34D H 0.9864 1.1993 0.8099 0.054 Uiso 1 1 calc GR . . . .
H34E H 0.9977 1.2926 0.8194 0.054 Uiso 1 1 calc GR . . . .
H34F H 0.9061 1.2403 0.7725 0.054 Uiso 1 1 calc GR . . . .
C35A C 0.968(3) 1.2584(15) 0.9177(14) 0.041(6) Uiso 1 1 d . . . . .
H35D H 0.9327 1.2563 0.9462 0.061 Uiso 1 1 calc GR . . . .
H35E H 1.0082 1.3095 0.9269 0.061 Uiso 1 1 calc GR . . . .
H35F H 1.0086 1.2172 0.9193 0.061 Uiso 1 1 calc GR . . . .
C36A C 0.825(3) 1.3183(15) 0.8510(16) 0.045(6) Uiso 1 1 d . . . . .
H36D H 0.7832 1.3081 0.8110 0.068 Uiso 1 1 calc GR . . . .
H36E H 0.8635 1.3701 0.8596 0.068 Uiso 1 1 calc GR . . . .
H36F H 0.7878 1.3164 0.8785 0.068 Uiso 1 1 calc GR . . . .
C37A C 0.871(3) 1.0302(14) 0.7071(14) 0.026(5) Uiso 1 1 d . . . . .
C38A C 0.921(3) 1.0067(15) 0.6592(15) 0.034(5) Uiso 1 1 d . . . . .
C39A C 1.014(3) 0.9936(13) 0.6706(14) 0.026(5) Uiso 1 1 d . . . . .
C40A C 1.065(3) 0.9963(13) 0.7294(13) 0.034(5) Uiso 1 1 d . . . . .
H40A H 1.1279 0.9855 0.7394 0.041 Uiso 1 1 calc R . . . .
C41A C 1.017(3) 1.0163(14) 0.7748(14) 0.027(5) Uiso 1 1 d . . . . .
C42A C 0.934(3) 1.0319(13) 0.7683(13) 0.022(5) Uiso 1 1 d . . . . .
H42A H 0.9113 1.0446 0.8012 0.027 Uiso 1 1 calc R . . . .
C43A C 1.062(3) 0.9683(14) 0.6221(15) 0.033(5) Uiso 1 1 d . . . . .
C44A C 0.997(3) 0.8901(14) 0.5783(15) 0.043(6) Uiso 1 1 d . . . . .
H44D H 0.9902 0.8490 0.6006 0.064 Uiso 1 1 calc GR . . . .
H44E H 1.0267 0.8719 0.5481 0.064 Uiso 1 1 calc GR . . . .
H44F H 0.9338 0.9022 0.5597 0.064 Uiso 1 1 calc GR . . . .
C45A C 1.151(3) 0.9602(15) 0.6381(15) 0.037(6) Uiso 1 1 d . . . . .
H45D H 1.1886 1.0095 0.6619 0.055 Uiso 1 1 calc GR . . . .
H45E H 1.1723 0.9459 0.6033 0.055 Uiso 1 1 calc GR . . . .
H45F H 1.1594 0.9189 0.6610 0.055 Uiso 1 1 calc GR . . . .
C46A C 1.050(3) 1.0385(14) 0.5844(14) 0.043(6) Uiso 1 1 d . . . . .
H46D H 0.9833 1.0469 0.5737 0.065 Uiso 1 1 calc GR . . . .
H46E H 1.0687 1.0236 0.5489 0.065 Uiso 1 1 calc GR . . . .
H46F H 1.0896 1.0869 0.6082 0.065 Uiso 1 1 calc GR . . . .
C47A C 1.081(3) 1.0089(14) 0.8385(14) 0.039(6) Uiso 1 1 d . . . . .
C48A C 1.169(3) 1.0755(15) 0.8601(14) 0.056(7) Uiso 1 1 d . . . . .
H48D H 1.1511 1.1230 0.8796 0.084 Uiso 1 1 calc GR . . . .
H48E H 1.1887 1.0865 0.8265 0.084 Uiso 1 1 calc GR . . . .
H48F H 1.2205 1.0587 0.8876 0.084 Uiso 1 1 calc GR . . . .
C49A C 1.120(3) 0.9262(17) 0.8407(17) 0.074(8) Uiso 1 1 d . . . . .
H49D H 1.0699 0.8869 0.8432 0.111 Uiso 1 1 calc GR . . . .
H49E H 1.1748 0.9324 0.8750 0.111 Uiso 1 1 calc GR . . . .
H49F H 1.1381 0.9092 0.8052 0.111 Uiso 1 1 calc GR . . . .
C50A C 1.031(4) 1.0170(16) 0.8882(18) 0.063(7) Uiso 1 1 d . . . . .
H50D H 1.0369 1.0724 0.9056 0.095 Uiso 1 1 calc GR . . . .
H50E H 1.0620 0.9891 0.9182 0.095 Uiso 1 1 calc GR . . . .
H50F H 0.9644 0.9945 0.8718 0.095 Uiso 1 1 calc GR . . . .
C51A C 0.608(3) 0.8971(13) 0.6343(13) 0.030(5) Uiso 1 1 d . . . . .
C52A C 0.550(3) 0.8098(15) 0.6172(15) 0.034(5) Uiso 1 1 d . . . . .
C53A C 0.588(3) 0.7600(14) 0.5734(15) 0.034(5) Uiso 1 1 d . . . . .
H53D H 0.5823 0.7835 0.5389 0.051 Uiso 1 1 calc GR . . . .
H53E H 0.5523 0.7071 0.5618 0.051 Uiso 1 1 calc GR . . . .
H53F H 0.6553 0.7573 0.5915 0.051 Uiso 1 1 calc GR . . . .
C54A C 0.443(3) 0.8190(18) 0.5859(17) 0.054(7) Uiso 1 1 d . . . . .
H54D H 0.4142 0.8417 0.6153 0.081 Uiso 1 1 calc GR . . . .
H54E H 0.4077 0.7675 0.5653 0.081 Uiso 1 1 calc GR . . . .
H54F H 0.4430 0.8534 0.5578 0.081 Uiso 1 1 calc GR . . . .
C55A C 0.559(3) 0.7762(13) 0.6738(13) 0.039(6) Uiso 1 1 d . . . . .
H55D H 0.6246 0.7883 0.6986 0.058 Uiso 1 1 calc GR . . . .
H55E H 0.5396 0.7194 0.6632 0.058 Uiso 1 1 calc GR . . . .
H55F H 0.5177 0.7999 0.6952 0.058 Uiso 1 1 calc GR . . . .
C56A C 0.660(3) 1.1548(14) 0.6428(14) 0.033(5) Uiso 1 1 d . . . . .
C57A C 0.649(3) 1.2362(13) 0.6312(13) 0.028(5) Uiso 1 1 d . . . . .
C58A C 0.542(3) 1.2228(19) 0.5794(17) 0.066(8) Uiso 1 1 d . . . . .
H58D H 0.4945 1.1914 0.5914 0.099 Uiso 1 1 calc GR . . . .
H58E H 0.5471 1.1956 0.5420 0.099 Uiso 1 1 calc GR . . . .
H58F H 0.5219 1.2737 0.5751 0.099 Uiso 1 1 calc GR . . . .
C59A C 0.711(3) 1.2749(17) 0.6055(14) 0.050(6) Uiso 1 1 d . . . . .
H59D H 0.6941 1.3267 0.6013 0.074 Uiso 1 1 calc GR . . . .
H59E H 0.7061 1.2439 0.5670 0.074 Uiso 1 1 calc GR . . . .
H59F H 0.7764 1.2807 0.6307 0.074 Uiso 1 1 calc GR . . . .
C60A C 0.633(3) 1.2881(13) 0.6867(11) 0.028(5) Uiso 1 1 d . . . . .
H60D H 0.6173 1.2544 0.7122 0.042 Uiso 1 1 calc GR . . . .
H60E H 0.5817 1.3181 0.6744 0.042 Uiso 1 1 calc GR . . . .
H60F H 0.6917 1.3242 0.7080 0.042 Uiso 1 1 calc GR . . . .
Co1B Co 0.1905(4) 0.52026(18) 0.86573(18) 0.038(4) Uani 1 1 d . . . . .
Co2B Co 0.1759(4) 0.53650(17) 0.73256(17) 0.034(4) Uani 1 1 d . . . . .
Co3B Co 0.2201(3) 0.49150(17) 0.59436(17) 0.0238(7) Uiso 1 1 d . . . . .
O1B O 0.2466(17) 0.4272(8) 0.8925(9) 0.030(3) Uiso 1 1 d . . . . .
O2B O 0.2282(18) 0.4679(9) 0.7916(9) 0.034(4) Uiso 1 1 d . . . . .
O3B O 0.0405(19) 0.4549(9) 0.8317(9) 0.038(4) Uiso 1 1 d . . . . .
O4B O 0.0854(17) 0.5506(8) 0.7918(8) 0.022(3) Uiso 1 1 d . . . . .
O5B O 0.2984(16) 0.6099(8) 0.8800(8) 0.034(3) Uiso 1 1 d . . . . .
O6B O 0.2652(16) 0.6369(8) 0.7868(8) 0.028(3) Uiso 1 1 d . . . . .
O7B O 0.2781(18) 0.5238(9) 0.6878(9) 0.030(3) Uiso 1 1 d . . . . .
O8B O 0.3599(18) 0.5048(9) 0.6043(9) 0.037(4) Uiso 1 1 d . . . . .
O9B O 0.0888(16) 0.4332(8) 0.6793(8) 0.029(3) Uiso 1 1 d . . . . .
O10B O 0.1604(16) 0.3907(8) 0.6092(8) 0.027(3) Uiso 1 1 d . . . . .
O11B O 0.1170(17) 0.6141(8) 0.6788(8) 0.031(3) Uiso 1 1 d . . . . .
O12B O 0.1496(16) 0.5859(8) 0.5920(8) 0.032(3) Uiso 1 1 d . . . . .
N1B N 0.161(3) 0.5652(13) 0.9467(13) 0.039(5) Uiso 1 1 d . . . . .
N2B N 0.1797(19) 0.4568(10) 0.4994(10) 0.024(4) Uiso 1 1 d . . . . .
C1B C 0.123(2) 0.4970(12) 0.9672(12) 0.031(5) Uiso 1 1 d . . . . .
H1BA H 0.1592 0.4538 0.9594 0.037 Uiso 1 1 calc R . . . .
H1BB H 0.0566 0.4795 0.9433 0.037 Uiso 1 1 calc R . . . .
C2B C 0.126(3) 0.5099(14) 1.0337(14) 0.044(6) Uiso 1 1 d . . . . .
H2BA H 0.0891 0.5514 1.0422 0.066 Uiso 1 1 calc GR . . . .
H2BB H 0.1917 0.5250 1.0582 0.066 Uiso 1 1 calc GR . . . .
H2BC H 0.0989 0.4613 1.0420 0.066 Uiso 1 1 calc GR . . . .
C3B C 0.248(3) 0.6159(15) 0.9899(15) 0.026(5) Uiso 1 1 d . . . . .
H3BA H 0.2321 0.6368 1.0259 0.031 Uiso 1 1 calc R . . . .
H3BB H 0.2658 0.6610 0.9731 0.031 Uiso 1 1 calc R . . . .
C4B C 0.338(3) 0.5728(17) 1.0072(17) 0.052(7) Uiso 1 1 d . . . . .
H4BA H 0.3528 0.5492 0.9718 0.078 Uiso 1 1 calc GR . . . .
H4BB H 0.3242 0.5319 1.0282 0.078 Uiso 1 1 calc GR . . . .
H4BC H 0.3922 0.6108 1.0325 0.078 Uiso 1 1 calc GR . . . .
C5B C 0.087(3) 0.6098(16) 0.9347(16) 0.041(6) Uiso 1 1 d . . . . .
H5BA H 0.0732 0.6290 0.9720 0.049 Uiso 1 1 calc R . . . .
H5BB H 0.0297 0.5744 0.9088 0.049 Uiso 1 1 calc R . . . .
C6B C 0.102(3) 0.6811(13) 0.9060(13) 0.037(5) Uiso 1 1 d . . . . .
H6BA H 0.1235 0.6645 0.8715 0.056 Uiso 1 1 calc GR . . . .
H6BB H 0.1506 0.7217 0.9341 0.056 Uiso 1 1 calc GR . . . .
H6BC H 0.0428 0.7021 0.8943 0.056 Uiso 1 1 calc GR . . . .
C7B C 0.173(3) 0.5285(14) 0.4719(14) 0.049(6) Uiso 1 1 d . . . . .
H7BA H 0.1214 0.5555 0.4809 0.059 Uiso 1 1 calc R . . . .
H7BB H 0.1577 0.5125 0.4289 0.059 Uiso 1 1 calc R . . . .
C8B C 0.272(3) 0.5878(15) 0.4970(13) 0.041(6) Uiso 1 1 d . . . . .
H8BA H 0.2673 0.6338 0.4788 0.061 Uiso 1 1 calc GR . . . .
H8BB H 0.3232 0.5611 0.4880 0.061 Uiso 1 1 calc GR . . . .
H8BC H 0.2867 0.6045 0.5395 0.061 Uiso 1 1 calc GR . . . .
C9B C 0.087(3) 0.4074(14) 0.4800(13) 0.037(5) Uiso 1 1 d . . . . .
H9BA H 0.0401 0.4403 0.4894 0.045 Uiso 1 1 calc R . . . .
H9BB H 0.0897 0.3664 0.5038 0.045 Uiso 1 1 calc R . . . .
C10B C 0.046(4) 0.365(2) 0.4131(17) 0.070(8) Uiso 1 1 d . . . . .
H10A H 0.0261 0.4039 0.3892 0.106 Uiso 1 1 calc GR . . . .
H10B H -0.0085 0.3256 0.4083 0.106 Uiso 1 1 calc GR . . . .
H10C H 0.0952 0.3400 0.4005 0.106 Uiso 1 1 calc GR . . . .
C11B C 0.260(3) 0.4119(14) 0.4849(13) 0.037(5) Uiso 1 1 d . . . . .
H11B H 0.3010 0.4306 0.4646 0.044 Uiso 1 1 calc R . . . .
C12B C 0.264(3) 0.3364(14) 0.5063(14) 0.046(6) Uiso 1 1 d . . . . .
H12A H 0.3080 0.3074 0.4912 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.2005 0.3050 0.4926 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.2849 0.3475 0.5491 0.070 Uiso 1 1 calc GR . . . .
C13B C 0.280(2) 0.3778(12) 0.8564(12) 0.020(5) Uiso 1 1 d . . . . .
C14B C 0.264(2) 0.4016(12) 0.7982(12) 0.020(5) Uiso 1 1 d . . . . .
C15B C 0.296(3) 0.3505(14) 0.7547(14) 0.035(5) Uiso 1 1 d . . . . .
H15B H 0.2894 0.3640 0.7176 0.042 Uiso 1 1 calc R . . . .
C16B C 0.333(3) 0.2878(13) 0.7648(12) 0.024(5) Uiso 1 1 d . . . . .
C17B C 0.349(2) 0.2652(13) 0.8235(12) 0.033(5) Uiso 1 1 d . . . . .
H17B H 0.3780 0.2208 0.8308 0.040 Uiso 1 1 calc R . . . .
C18B C 0.319(2) 0.3108(12) 0.8684(12) 0.017(4) Uiso 1 1 d . . . . .
C19B C 0.353(3) 0.2356(15) 0.7155(16) 0.040(6) Uiso 1 1 d . . . . .
C20B C 0.370(3) 0.2761(16) 0.6665(14) 0.052(6) Uiso 1 1 d . . . . .
H20A H 0.3099 0.2863 0.6424 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.3992 0.2420 0.6420 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.4129 0.3256 0.6839 0.077 Uiso 1 1 calc GR . . . .
C21B C 0.274(3) 0.1651(15) 0.6920(17) 0.059(7) Uiso 1 1 d . . . . .
H21A H 0.2664 0.1404 0.7243 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.2898 0.1272 0.6630 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.2140 0.1826 0.6737 0.089 Uiso 1 1 calc GR . . . .
C22B C 0.448(3) 0.2065(15) 0.7421(15) 0.033(6) Uiso 1 1 d . . . . .
H22A H 0.4935 0.2505 0.7683 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.4733 0.1844 0.7106 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.4368 0.1663 0.7643 0.050 Uiso 1 1 calc GR . . . .
C23B C 0.325(2) 0.2929(12) 0.9257(12) 0.023(5) Uiso 1 1 d . . . . .
C24B C 0.387(3) 0.3604(18) 0.9755(16) 0.059(7) Uiso 1 1 d . . . . .
H24A H 0.3861 0.4098 0.9617 0.088 Uiso 1 1 calc GR . . . .
H24B H 0.4525 0.3494 0.9869 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.3624 0.3643 1.0094 0.088 Uiso 1 1 calc GR . . . .
C25B C 0.366(3) 0.2184(13) 0.9305(13) 0.034(5) Uiso 1 1 d . . . . .
H25A H 0.3675 0.2054 0.9685 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.4299 0.2253 0.9267 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.3260 0.1760 0.8992 0.052 Uiso 1 1 calc GR . . . .
C26B C 0.220(3) 0.2813(15) 0.9332(14) 0.041(6) Uiso 1 1 d . . . . .
H26A H 0.2012 0.3326 0.9428 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.2203 0.2528 0.9647 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.1759 0.2515 0.8966 0.062 Uiso 1 1 calc GR . . . .
C27B C 0.019(3) 0.4977(16) 0.7933(15) 0.029(5) Uiso 1 1 d . . . . .
C28B C -0.085(3) 0.4945(14) 0.7540(13) 0.022(5) Uiso 1 1 d . . . . .
C29B C -0.083(3) 0.5266(14) 0.6990(13) 0.038(5) Uiso 1 1 d . . . . .
H29A H -0.0378 0.5753 0.7101 0.057 Uiso 1 1 calc GR . . . .
H29B H -0.1460 0.5371 0.6796 0.057 Uiso 1 1 calc GR . . . .
H29C H -0.0630 0.4881 0.6722 0.057 Uiso 1 1 calc GR . . . .
C30B C -0.134(3) 0.5367(17) 0.7951(15) 0.055(7) Uiso 1 1 d . . . . .
H30A H -0.1511 0.5015 0.8193 0.082 Uiso 1 1 calc GR . . . .
H30B H -0.1913 0.5530 0.7721 0.082 Uiso 1 1 calc GR . . . .
H30C H -0.0910 0.5829 0.8202 0.082 Uiso 1 1 calc GR . . . .
C31B C -0.129(3) 0.4065(14) 0.7375(14) 0.050(6) Uiso 1 1 d . . . . .
H31A H -0.0838 0.3750 0.7258 0.074 Uiso 1 1 calc GR . . . .
H31B H -0.1872 0.3987 0.7050 0.074 Uiso 1 1 calc GR . . . .
H31C H -0.1438 0.3904 0.7714 0.074 Uiso 1 1 calc GR . . . .
C32B C 0.310(3) 0.6501(13) 0.8422(13) 0.028(5) Uiso 1 1 d . . . . .
C33B C 0.394(3) 0.7219(13) 0.8673(13) 0.031(5) Uiso 1 1 d . . . . .
C34B C 0.459(3) 0.7244(18) 0.8282(15) 0.046(6) Uiso 1 1 d . . . . .
H34A H 0.4899 0.6775 0.8272 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.5070 0.7711 0.8436 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.4214 0.7262 0.7885 0.069 Uiso 1 1 calc GR . . . .
C35B C 0.449(3) 0.7292(15) 0.9279(14) 0.040(6) Uiso 1 1 d . . . . .
H35A H 0.4068 0.7347 0.9529 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.4976 0.7755 0.9392 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.4791 0.6825 0.9324 0.060 Uiso 1 1 calc GR . . . .
C36B C 0.314(3) 0.7980(14) 0.8572(15) 0.043(6) Uiso 1 1 d . . . . .
H36A H 0.2867 0.7963 0.8153 0.065 Uiso 1 1 calc GR . . . .
H36B H 0.3505 0.8498 0.8760 0.065 Uiso 1 1 calc GR . . . .
H36C H 0.2631 0.7876 0.8749 0.065 Uiso 1 1 calc GR . . . .
C37B C 0.367(3) 0.5203(14) 0.7053(14) 0.027(5) Uiso 1 1 d . . . . .
C38B C 0.419(3) 0.5082(14) 0.6590(14) 0.029(5) Uiso 1 1 d . . . . .
C39B C 0.516(3) 0.5041(13) 0.6731(13) 0.021(5) Uiso 1 1 d . . . . .
C40B C 0.563(3) 0.4996(13) 0.7303(13) 0.033(5) Uiso 1 1 d . . . . .
H40B H 0.6281 0.4932 0.7396 0.039 Uiso 1 1 calc R . . . .
C41B C 0.516(3) 0.5046(13) 0.7766(14) 0.024(5) Uiso 1 1 d . . . . .
C42B C 0.423(3) 0.5176(14) 0.7645(14) 0.028(5) Uiso 1 1 d . . . . .
H42B H 0.3951 0.5250 0.7954 0.033 Uiso 1 1 calc R . . . .
C43B C 0.558(3) 0.4965(13) 0.6192(13) 0.025(5) Uiso 1 1 d . . . . .
C44B C 0.513(3) 0.4237(17) 0.5744(16) 0.052(6) Uiso 1 1 d . . . . .
H44A H 0.5209 0.3779 0.5925 0.078 Uiso 1 1 calc GR . . . .
H44B H 0.5421 0.4200 0.5425 0.078 Uiso 1 1 calc GR . . . .
H44C H 0.4449 0.4257 0.5587 0.078 Uiso 1 1 calc GR . . . .
C45B C 0.661(3) 0.4967(15) 0.6437(14) 0.036(5) Uiso 1 1 d . . . . .
H45A H 0.6902 0.5475 0.6692 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.6902 0.4874 0.6118 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.6713 0.4553 0.6665 0.053 Uiso 1 1 calc GR . . . .
C46B C 0.547(3) 0.5709(14) 0.5930(14) 0.044(6) Uiso 1 1 d . . . . .
H46A H 0.4820 0.5815 0.5868 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.5619 0.5630 0.5555 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.5907 0.6154 0.6200 0.066 Uiso 1 1 calc GR . . . .
C47B C 0.569(3) 0.4954(13) 0.8362(13) 0.030(5) Uiso 1 1 d . . . . .
C48B C 0.511(3) 0.4943(15) 0.8807(17) 0.057(7) Uiso 1 1 d . . . . .
H48A H 0.4581 0.5233 0.8702 0.085 Uiso 1 1 calc GR . . . .
H48B H 0.5523 0.5187 0.9199 0.085 Uiso 1 1 calc GR . . . .
H48C H 0.4871 0.4401 0.8803 0.085 Uiso 1 1 calc GR . . . .
C49B C 0.657(3) 0.5627(15) 0.8636(14) 0.043(6) Uiso 1 1 d . . . . .
H49A H 0.6919 0.5670 0.8351 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.6981 0.5502 0.8988 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.6345 0.6124 0.8739 0.065 Uiso 1 1 calc GR . . . .
C50B C 0.606(3) 0.4145(14) 0.8311(15) 0.047(6) Uiso 1 1 d . . . . .
H50A H 0.5557 0.3736 0.8057 0.071 Uiso 1 1 calc GR . . . .
H50B H 0.6275 0.4018 0.8700 0.071 Uiso 1 1 calc GR . . . .
H50C H 0.6597 0.4178 0.8145 0.071 Uiso 1 1 calc GR . . . .
C51B C 0.101(2) 0.3821(13) 0.6384(12) 0.028(5) Uiso 1 1 d . . . . .
C52B C 0.037(3) 0.3020(13) 0.6206(13) 0.020(5) Uiso 1 1 d . . . . .
C53B C 0.037(3) 0.2654(14) 0.6777(14) 0.045(6) Uiso 1 1 d . . . . .
H53A H 0.1019 0.2623 0.6994 0.068 Uiso 1 1 calc GR . . . .
H53B H -0.0002 0.2129 0.6654 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.0084 0.2989 0.7028 0.068 Uiso 1 1 calc GR . . . .
C54B C 0.069(3) 0.2424(13) 0.5781(15) 0.032(5) Uiso 1 1 d . . . . .
H54A H 0.1372 0.2420 0.5933 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.0554 0.2572 0.5398 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.0347 0.1902 0.5742 0.048 Uiso 1 1 calc GR . . . .
C55B C -0.062(3) 0.3209(16) 0.5894(15) 0.035(6) Uiso 1 1 d . . . . .
H55A H -0.1098 0.2753 0.5832 0.053 Uiso 1 1 calc GR . . . .
H55B H -0.0614 0.3339 0.5517 0.053 Uiso 1 1 calc GR . . . .
H55C H -0.0766 0.3655 0.6139 0.053 Uiso 1 1 calc GR . . . .
C56B C 0.158(3) 0.6320(13) 0.6423(13) 0.030(5) Uiso 1 1 d . . . . .
C57B C 0.202(3) 0.7180(14) 0.6477(14) 0.029(5) Uiso 1 1 d . . . . .
C58B C 0.170(3) 0.7725(12) 0.6949(15) 0.034(5) Uiso 1 1 d . . . . .
H58A H 0.1012 0.7673 0.6835 0.051 Uiso 1 1 calc GR . . . .
H58B H 0.1972 0.8270 0.6979 0.051 Uiso 1 1 calc GR . . . .
H58C H 0.1932 0.7574 0.7329 0.051 Uiso 1 1 calc GR . . . .
C59B C 0.181(3) 0.7484(13) 0.5906(13) 0.032(5) Uiso 1 1 d . . . . .
H59A H 0.1136 0.7539 0.5780 0.048 Uiso 1 1 calc GR . . . .
H59B H 0.1955 0.7115 0.5604 0.048 Uiso 1 1 calc GR . . . .
H59C H 0.2195 0.7994 0.5969 0.048 Uiso 1 1 calc GR . . . .
C60B C 0.310(3) 0.7083(15) 0.6692(15) 0.043(6) Uiso 1 1 d . . . . .
H60A H 0.3490 0.7596 0.6787 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.3261 0.6741 0.6382 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.3209 0.6851 0.7041 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A O1A 1.92(2) . ?
Co1A O2A 2.092(12) . ?
Co1A O3A 1.93(3) . ?
Co1A O5A 1.976(11) . ?
Co1A N1A 2.165(16) . ?
Co2A O2A 2.05(3) . ?
Co2A O4A 2.074(19) . ?
Co2A O6A 2.069(14) . ?
Co2A O7A 2.034(18) . ?
Co2A O9A 2.088(11) . ?
Co2A O11A 2.11(3) . ?
Co3A O7A 2.11(2) . ?
Co3A O8A 1.94(3) . ?
Co3A O10A 1.939(11) . ?
Co3A O12A 1.94(3) . ?
Co3A N2A 2.11(2) . ?
O1A C13A 1.32(2) . ?
O2A C14A 1.38(4) . ?
O3A C27A 1.25(5) . ?
O4A C27A 1.27(3) . ?
O5A C32A 1.20(3) . ?
O6A C32A 1.30(4) . ?
O7A C37A 1.25(6) . ?
O8A C38A 1.27(5) . ?
O9A C51A 1.265(19) . ?
O10A C51A 1.26(2) . ?
O11A C56A 1.19(2) . ?
O12A C56A 1.25(2) . ?
N1A C1A 1.34(2) . ?
N1A C3A 1.37(9) . ?
N1A C5A 1.45(5) . ?
N2A C7A 1.56(3) . ?
N2A C9A 1.47(5) . ?
N2A C11A 1.44(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.35(3) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A C4A 1.47(6) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.72(8) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.58(5) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.50(5) . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11A 0.9700 . ?
C11A H11C 0.9700 . ?
C11A C12A 1.52(3) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A C14A 1.37(4) . ?
C13A C18A 1.44(5) . ?
C14A C15A 1.39(2) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.36(6) . ?
C16A C17A 1.42(4) . ?
C16A C19A 1.50(3) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.40(2) . ?
C18A C23A 1.51(4) . ?
C19A C20A 1.52(5) . ?
C19A C21A 1.53(3) . ?
C19A C22A 1.50(7) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A C24A 1.42(5) . ?
C23A C25A 1.61(4) . ?
C23A C26A 1.49(3) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A C28A 1.53(4) . ?
C28A C29A 1.43(5) . ?
C28A C30A 1.39(4) . ?
C28A C31A 1.57(6) . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A C33A 1.54(2) . ?
C33A C34A 1.50(2) . ?
C33A C35A 1.46(6) . ?
C33A C36A 1.73(6) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A C38A 1.52(3) . ?
C37A C42A 1.49(6) . ?
C38A C39A 1.36(6) . ?
C39A C40A 1.38(5) . ?
C39A C43A 1.52(3) . ?
C40A H40A 0.9300 . ?
C40A C41A 1.45(3) . ?
C41A C42A 1.23(6) . ?
C41A C47A 1.58(6) . ?
C42A H42A 0.9300 . ?
C43A C44A 1.59(3) . ?
C43A C45A 1.28(6) . ?
C43A C46A 1.61(6) . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46A H46D 0.9600 . ?
C46A H46E 0.9600 . ?
C46A H46F 0.9600 . ?
C47A C48A 1.54(3) . ?
C47A C49A 1.58(6) . ?
C47A C50A 1.53(3) . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?
C51A C52A 1.58(2) . ?
C52A C53A 1.49(3) . ?
C52A C54A 1.57(8) . ?
C52A C55A 1.53(5) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C56A C57A 1.49(5) . ?
C57A C58A 1.67(7) . ?
C57A C59A 1.40(2) . ?
C57A C60A 1.54(2) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
Co1B O1B 1.98(3) . ?
Co1B O2B 2.074(11) . ?
Co1B O3B 2.22(2) . ?
Co1B O4B 2.17(3) . ?
Co1B O5B 2.003(11) . ?
Co1B N1B 2.117(17) . ?
Co2B O2B 2.02(3) . ?
Co2B O4B 2.170(12) . ?
Co2B O6B 2.061(12) . ?
Co2B O7B 2.053(15) . ?
Co2B O9B 2.076(12) . ?
Co2B O11B 2.08(3) . ?
Co3B O7B 2.11(2) . ?
Co3B O8B 1.97(2) . ?
Co3B O10B 1.986(12) . ?
Co3B O12B 2.00(2) . ?
Co3B N2B 2.13(2) . ?
O1B C13B 1.33(2) . ?
O2B C14B 1.31(4) . ?
O3B C27B 1.26(5) . ?
O4B C27B 1.27(2) . ?
O5B C32B 1.25(3) . ?
O6B C32B 1.27(4) . ?
O7B C37B 1.26(5) . ?
O8B C38B 1.34(5) . ?
O9B C51B 1.262(19) . ?
O10B C51B 1.250(19) . ?
O11B C56B 1.236(19) . ?
O12B C56B 1.29(2) . ?
N1B C1B 1.46(3) . ?
N1B C3B 1.49(4) . ?
N1B C5B 1.38(7) . ?
N2B C7B 1.49(4) . ?
N2B C9B 1.44(3) . ?
N2B C11B 1.54(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.55(3) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C2B H2BC 0.9600 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.55(7) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.52(4) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.59(4) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C9B C10B 1.56(4) . ?
C10B H10A 0.9600 . ?
C10B H10B 0.9600 . ?
C10B H10C 0.9600 . ?
C11B H11B 0.9300 . ?
C11B C12B 1.47(5) . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C13B C14B 1.47(4) . ?
C13B C18B 1.37(5) . ?
C14B C15B 1.45(3) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.28(6) . ?
C16B C17B 1.47(4) . ?
C16B C19B 1.47(3) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.40(2) . ?
C18B C23B 1.43(4) . ?
C19B C20B 1.51(4) . ?
C19B C21B 1.50(3) . ?
C19B C22B 1.53(7) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C23B C24B 1.53(3) . ?
C23B C25B 1.47(5) . ?
C23B C26B 1.57(4) . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C25B H25A 0.9600 . ?
C25B H25B 0.9600 . ?
C25B H25C 0.9600 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C27B C28B 1.54(7) . ?
C28B C29B 1.50(4) . ?
C28B C30B 1.49(3) . ?
C28B C31B 1.53(3) . ?
C29B H29A 0.9600 . ?
C29B H29B 0.9600 . ?
C29B H29C 0.9600 . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C31B H31A 0.9600 . ?
C31B H31B 0.9600 . ?
C31B H31C 0.9600 . ?
C32B C33B 1.56(3) . ?
C33B C34B 1.49(2) . ?
C33B C35B 1.42(5) . ?
C33B C36B 1.84(6) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C35B H35A 0.9600 . ?
C35B H35B 0.9600 . ?
C35B H35C 0.9600 . ?
C36B H36A 0.9600 . ?
C36B H36B 0.9600 . ?
C36B H36C 0.9600 . ?
C37B C38B 1.49(3) . ?
C37B C42B 1.43(6) . ?
C38B C39B 1.37(5) . ?
C39B C40B 1.37(5) . ?
C39B C43B 1.56(2) . ?
C40B H40B 0.9300 . ?
C40B C41B 1.44(2) . ?
C41B C42B 1.35(6) . ?
C41B C47B 1.46(6) . ?
C42B H42B 0.9300 . ?
C43B C44B 1.47(3) . ?
C43B C45B 1.45(6) . ?
C43B C46B 1.52(5) . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C45B H45A 0.9600 . ?
C45B H45B 0.9600 . ?
C45B H45C 0.9600 . ?
C46B H46A 0.9600 . ?
C46B H46B 0.9600 . ?
C46B H46C 0.9600 . ?
C47B C48B 1.51(2) . ?
C47B C49B 1.55(3) . ?
C47B C50B 1.54(5) . ?
C48B H48A 0.9600 . ?
C48B H48B 0.9600 . ?
C48B H48C 0.9600 . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C51B C52B 1.51(2) . ?
C52B C53B 1.59(4) . ?
C52B C54B 1.51(3) . ?
C52B C55B 1.53(7) . ?
C53B H53A 0.9600 . ?
C53B H53B 0.9600 . ?
C53B H53C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C55B H55A 0.9600 . ?
C55B H55B 0.9600 . ?
C55B H55C 0.9600 . ?
C56B C57B 1.52(3) . ?
C57B C58B 1.54(3) . ?
C57B C59B 1.50(5) . ?
C57B C60B 1.54(7) . ?
C58B H58A 0.9600 . ?
C58B H58B 0.9600 . ?
C58B H58C 0.9600 . ?
C59B H59A 0.9600 . ?
C59B H59B 0.9600 . ?
C59B H59C 0.9600 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Co1A O2A 79.0(8) . . ?
O1A Co1A O3A 107.9(8) . . ?
O1A Co1A O5A 121.5(10) . . ?
O1A Co1A N1A 97.9(10) . . ?
O2A Co1A N1A 175.1(5) . . ?
O3A Co1A O2A 89.0(9) . . ?
O3A Co1A O5A 129.2(11) . . ?
O3A Co1A N1A 88.3(11) . . ?
O5A Co1A O2A 89.0(5) . . ?
O5A Co1A N1A 95.9(5) . . ?
O2A Co2A O4A 89.8(9) . . ?
O2A Co2A O6A 87.1(9) . . ?
O2A Co2A O9A 85.4(8) . . ?
O2A Co2A O11A 168.1(5) . . ?
O4A Co2A O9A 85.5(6) . . ?
O4A Co2A O11A 82.8(9) . . ?
O6A Co2A O4A 99.3(6) . . ?
O6A Co2A O9A 171.1(12) . . ?
O6A Co2A O11A 84.9(9) . . ?
O7A Co2A O2A 98.9(11) . . ?
O7A Co2A O4A 168.0(11) . . ?
O7A Co2A O6A 89.5(6) . . ?
O7A Co2A O9A 86.9(5) . . ?
O7A Co2A O11A 89.9(10) . . ?
O9A Co2A O11A 103.2(9) . . ?
O8A Co3A O7A 78.4(10) . . ?
O8A Co3A O12A 123.4(8) . . ?
O8A Co3A N2A 92.3(10) . . ?
O10A Co3A O7A 92.6(7) . . ?
O10A Co3A O8A 115.1(10) . . ?
O10A Co3A O12A 120.5(9) . . ?
O10A Co3A N2A 97.3(7) . . ?
O12A Co3A O7A 89.2(11) . . ?
O12A Co3A N2A 90.5(10) . . ?
N2A Co3A O7A 168.6(8) . . ?
C13A O1A Co1A 117.8(19) . . ?
Co2A O2A Co1A 113.0(11) . . ?
C14A O2A Co1A 109.6(18) . . ?
C14A O2A Co2A 137.2(12) . . ?
C27A O3A Co1A 129.9(15) . . ?
C27A O4A Co2A 127(3) . . ?
C32A O5A Co1A 131.3(19) . . ?
C32A O6A Co2A 136.7(18) . . ?
Co2A O7A Co3A 113.9(15) . . ?
C37A O7A Co2A 134(2) . . ?
C37A O7A Co3A 112.0(15) . . ?
C38A O8A Co3A 120.6(17) . . ?
C51A O9A Co2A 136.4(10) . . ?
C51A O10A Co3A 132.0(12) . . ?
C56A O11A Co2A 125(3) . . ?
C56A O12A Co3A 128(2) . . ?
C1A N1A Co1A 113.9(13) . . ?
C1A N1A C3A 105(3) . . ?
C1A N1A C5A 123(3) . . ?
C3A N1A Co1A 111(3) . . ?
C3A N1A C5A 100(3) . . ?
C5A N1A Co1A 103.0(17) . . ?
C7A N2A Co3A 110.3(12) . . ?
C9A N2A Co3A 107.8(11) . . ?
C9A N2A C7A 104(3) . . ?
C11A N2A Co3A 115(3) . . ?
C11A N2A C7A 106.5(15) . . ?
C11A N2A C9A 112.1(18) . . ?
N1A C1A H1A 114.5 . . ?
N1A C1A C2A 131(3) . . ?
C2A C1A H1A 114.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C3A C4A 125(3) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1A C5A H5A 122.9 . . ?
N1A C5A C6A 114(3) . . ?
C6A C5A H5A 122.9 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
N2A C7A H7AA 109.8 . . ?
N2A C7A H7AB 109.8 . . ?
N2A C7A C8A 109(3) . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2A C9A H9AA 106.9 . . ?
N2A C9A H9AB 106.9 . . ?
N2A C9A C10A 121.7(18) . . ?
H9AA C9A H9AB 106.7 . . ?
C10A C9A H9AA 106.9 . . ?
C10A C9A H9AB 106.9 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N2A C11A H11A 109.6 . . ?
N2A C11A H11C 109.6 . . ?
N2A C11A C12A 110.5(16) . . ?
H11A C11A H11C 108.1 . . ?
C12A C11A H11A 109.6 . . ?
C12A C11A H11C 109.6 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O1A C13A C14A 117(3) . . ?
O1A C13A C18A 124(2) . . ?
C14A C13A C18A 119.7(17) . . ?
O2A C14A C15A 123(3) . . ?
C13A C14A O2A 115.1(18) . . ?
C13A C14A C15A 121(3) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A C14A 121(3) . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A C17A 119.0(19) . . ?
C15A C16A C19A 120(3) . . ?
C17A C16A C19A 120(3) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A C16A 121(3) . . ?
C18A C17A H17A 119.4 . . ?
C13A C18A C23A 120.7(16) . . ?
C17A C18A C13A 117(2) . . ?
C17A C18A C23A 122(3) . . ?
C16A C19A C20A 113(3) . . ?
C16A C19A C21A 105.9(17) . . ?
C16A C19A C22A 107(3) . . ?
C20A C19A C21A 109(3) . . ?
C22A C19A C20A 109(2) . . ?
C22A C19A C21A 112(3) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C18A C23A C25A 103(3) . . ?
C24A C23A C18A 112.6(17) . . ?
C24A C23A C25A 108.4(17) . . ?
C24A C23A C26A 116(4) . . ?
C26A C23A C18A 109.5(18) . . ?
C26A C23A C25A 106(2) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O3A C27A O4A 125(2) . . ?
O3A C27A C28A 119(2) . . ?
O4A C27A C28A 116(3) . . ?
C27A C28A C31A 100(3) . . ?
C29A C28A C27A 111.1(19) . . ?
C29A C28A C31A 102(2) . . ?
C30A C28A C27A 112(2) . . ?
C30A C28A C29A 118(4) . . ?
C30A C28A C31A 111(2) . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C30A H30D 109.5 . . ?
C28A C30A H30E 109.5 . . ?
C28A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C28A C31A H31D 109.5 . . ?
C28A C31A H31E 109.5 . . ?
C28A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
O5A C32A O6A 123.5(18) . . ?
O5A C32A C33A 120(3) . . ?
O6A C32A C33A 116(3) . . ?
C32A C33A C36A 101(3) . . ?
C34A C33A C32A 109.5(14) . . ?
C34A C33A C36A 109(3) . . ?
C35A C33A C32A 112(3) . . ?
C35A C33A C34A 112(3) . . ?
C35A C33A C36A 112.7(18) . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A H36D 109.5 . . ?
C33A C36A H36E 109.5 . . ?
C33A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
O7A C37A C38A 117(4) . . ?
O7A C37A C42A 129(2) . . ?
C42A C37A C38A 113(4) . . ?
O8A C38A C37A 111(4) . . ?
O8A C38A C39A 124(2) . . ?
C39A C38A C37A 124(4) . . ?
C38A C39A C40A 117(2) . . ?
C38A C39A C43A 124(4) . . ?
C40A C39A C43A 119(4) . . ?
C39A C40A H40A 120.9 . . ?
C39A C40A C41A 118(4) . . ?
C41A C40A H40A 120.9 . . ?
C40A C41A C47A 112(4) . . ?
C42A C41A C40A 128(4) . . ?
C42A C41A C47A 120(2) . . ?
C37A C42A H42A 120.4 . . ?
C41A C42A C37A 119(2) . . ?
C41A C42A H42A 120.4 . . ?
C39A C43A C44A 108.1(17) . . ?
C39A C43A C46A 104(3) . . ?
C44A C43A C46A 106(3) . . ?
C45A C43A C39A 118(4) . . ?
C45A C43A C44A 112(3) . . ?
C45A C43A C46A 109(2) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C41A C47A C49A 114(2) . . ?
C48A C47A C41A 109(2) . . ?
C48A C47A C49A 108(3) . . ?
C50A C47A C41A 116(4) . . ?
C50A C47A C48A 105(2) . . ?
C50A C47A C49A 103(3) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
O9A C51A C52A 118.2(14) . . ?
O10A C51A O9A 125.9(15) . . ?
O10A C51A C52A 115.6(15) . . ?
C53A C52A C51A 108.7(15) . . ?
C53A C52A C54A 109(3) . . ?
C53A C52A C55A 112(3) . . ?
C54A C52A C51A 105(4) . . ?
C55A C52A C51A 109(2) . . ?
C55A C52A C54A 112(2) . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C55A H55D 109.5 . . ?
C52A C55A H55E 109.5 . . ?
C52A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
O11A C56A O12A 131(2) . . ?
O11A C56A C57A 118(2) . . ?
O12A C56A C57A 109(2) . . ?
C56A C57A C58A 103.9(18) . . ?
C56A C57A C60A 109(2) . . ?
C59A C57A C56A 120(3) . . ?
C59A C57A C58A 103(3) . . ?
C59A C57A C60A 114.3(16) . . ?
C60A C57A C58A 104(3) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
O1B Co1B O2B 78.1(9) . . ?
O1B Co1B O3B 93.9(9) . . ?
O1B Co1B O4B 141.1(6) . . ?
O1B Co1B O5B 108.5(10) . . ?
O1B Co1B N1B 95.6(12) . . ?
O2B Co1B O3B 93.1(6) . . ?
O2B Co1B O4B 76.5(10) . . ?
O2B Co1B N1B 173.6(15) . . ?
O4B Co1B O3B 58.8(8) . . ?
O5B Co1B O2B 88.4(5) . . ?
O5B Co1B O3B 157.4(11) . . ?
O5B Co1B O4B 99.9(8) . . ?
O5B Co1B N1B 92.4(5) . . ?
N1B Co1B O3B 88.6(8) . . ?
N1B Co1B O4B 109.5(13) . . ?
O2B Co2B O4B 77.6(9) . . ?
O2B Co2B O6B 91.6(8) . . ?
O2B Co2B O7B 95.6(10) . . ?
O2B Co2B O9B 86.7(8) . . ?
O2B Co2B O11B 173.9(5) . . ?
O6B Co2B O4B 87.1(5) . . ?
O6B Co2B O9B 178.2(12) . . ?
O6B Co2B O11B 85.5(8) . . ?
O7B Co2B O4B 171.4(11) . . ?
O7B Co2B O6B 87.8(5) . . ?
O7B Co2B O9B 91.7(5) . . ?
O7B Co2B O11B 89.6(9) . . ?
O9B Co2B O4B 93.2(5) . . ?
O9B Co2B O11B 96.2(9) . . ?
O11B Co2B O4B 96.9(9) . . ?
O7B Co3B N2B 172.6(10) . . ?
O8B Co3B O7B 77.9(8) . . ?
O8B Co3B O10B 117.3(10) . . ?
O8B Co3B O12B 120.4(7) . . ?
O8B Co3B N2B 94.8(8) . . ?
O10B Co3B O7B 85.6(6) . . ?
O10B Co3B O12B 120.2(7) . . ?
O10B Co3B N2B 96.5(6) . . ?
O12B Co3B O7B 91.8(9) . . ?
O12B Co3B N2B 93.2(10) . . ?
C13B O1B Co1B 120.1(19) . . ?
Co2B O2B Co1B 101.5(11) . . ?
C14B O2B Co1B 112.7(15) . . ?
C14B O2B Co2B 145.0(13) . . ?
C27B O3B Co1B 90.9(17) . . ?
Co1B O4B Co2B 93.9(10) . . ?
C27B O4B Co1B 93(2) . . ?
C27B O4B Co2B 125.3(11) . . ?
C32B O5B Co1B 124.9(19) . . ?
C32B O6B Co2B 130.0(14) . . ?
Co2B O7B Co3B 113.9(13) . . ?
C37B O7B Co2B 132(2) . . ?
C37B O7B Co3B 113.0(14) . . ?
C38B O8B Co3B 117.5(13) . . ?
C51B O9B Co2B 131.8(14) . . ?
C51B O10B Co3B 128.1(15) . . ?
C56B O11B Co2B 118(2) . . ?
C56B O12B Co3B 117(3) . . ?
C1B N1B Co1B 107.1(11) . . ?
C1B N1B C3B 115(3) . . ?
C3B N1B Co1B 110.5(15) . . ?
C5B N1B Co1B 109(3) . . ?
C5B N1B C1B 106(2) . . ?
C5B N1B C3B 110(2) . . ?
C7B N2B Co3B 110.1(11) . . ?
C7B N2B C11B 110.6(17) . . ?
C9B N2B Co3B 108.3(11) . . ?
C9B N2B C7B 109(3) . . ?
C9B N2B C11B 112.6(15) . . ?
C11B N2B Co3B 106(2) . . ?
N1B C1B H1BA 108.1 . . ?
N1B C1B H1BB 108.1 . . ?
N1B C1B C2B 116.9(14) . . ?
H1BA C1B H1BB 107.3 . . ?
C2B C1B H1BA 108.1 . . ?
C2B C1B H1BB 108.1 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
N1B C3B H3BA 108.5 . . ?
N1B C3B H3BB 108.5 . . ?
N1B C3B C4B 115(2) . . ?
H3BA C3B H3BB 107.5 . . ?
C4B C3B H3BA 108.5 . . ?
C4B C3B H3BB 108.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1B C5B H5BA 108.0 . . ?
N1B C5B H5BB 108.0 . . ?
N1B C5B C6B 117(2) . . ?
H5BA C5B H5BB 107.2 . . ?
C6B C5B H5BA 108.0 . . ?
C6B C5B H5BB 108.0 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
N2B C7B H7BA 109.6 . . ?
N2B C7B H7BB 109.6 . . ?
N2B C7B C8B 110(3) . . ?
H7BA C7B H7BB 108.1 . . ?
C8B C7B H7BA 109.6 . . ?
C8B C7B H7BB 109.6 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N2B C9B H9BA 107.6 . . ?
N2B C9B H9BB 107.6 . . ?
N2B C9B C10B 118.8(16) . . ?
H9BA C9B H9BB 107.1 . . ?
C10B C9B H9BA 107.6 . . ?
C10B C9B H9BB 107.6 . . ?
C9B C10B H10A 109.5 . . ?
C9B C10B H10B 109.5 . . ?
C9B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N2B C11B H11B 123.5 . . ?
C12B C11B N2B 113.0(16) . . ?
C12B C11B H11B 123.5 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
O1B C13B C14B 110(3) . . ?
O1B C13B C18B 127(2) . . ?
C18B C13B C14B 123.2(17) . . ?
O2B C14B C13B 118.7(16) . . ?
O2B C14B C15B 126(3) . . ?
C15B C14B C13B 115(3) . . ?
C14B C15B H15B 118.4 . . ?
C16B C15B C14B 123(3) . . ?
C16B C15B H15B 118.4 . . ?
C15B C16B C17B 121(2) . . ?
C15B C16B C19B 119(3) . . ?
C19B C16B C17B 120(3) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120(3) . . ?
C18B C17B H17B 120.0 . . ?
C13B C18B C17B 118(3) . . ?
C13B C18B C23B 116.5(18) . . ?
C17B C18B C23B 126(3) . . ?
C16B C19B C20B 115(3) . . ?
C16B C19B C21B 109(2) . . ?
C16B C19B C22B 106(3) . . ?
C20B C19B C22B 105(3) . . ?
C21B C19B C20B 112(3) . . ?
C21B C19B C22B 109(3) . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C19B C21B H21A 109.5 . . ?
C19B C21B H21B 109.5 . . ?
C19B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C19B C22B H22A 109.5 . . ?
C19B C22B H22B 109.5 . . ?
C19B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C18B C23B C24B 111.3(18) . . ?
C18B C23B C25B 109.4(17) . . ?
C18B C23B C26B 109(3) . . ?
C24B C23B C26B 108.6(18) . . ?
C25B C23B C24B 110(4) . . ?
C25B C23B C26B 108.8(17) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23B C25B H25A 109.5 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25C 109.5 . . ?
H25A C25B H25B 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C23B C26B H26A 109.5 . . ?
C23B C26B H26B 109.5 . . ?
C23B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
O3B C27B O4B 117(4) . . ?
O3B C27B C28B 123(2) . . ?
O4B C27B C28B 120(4) . . ?
C29B C28B C27B 110(2) . . ?
C29B C28B C31B 110.8(19) . . ?
C30B C28B C27B 104(2) . . ?
C30B C28B C29B 118(3) . . ?
C30B C28B C31B 108.0(17) . . ?
C31B C28B C27B 106(4) . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C28B C30B H30A 109.5 . . ?
C28B C30B H30B 109.5 . . ?
C28B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C28B C31B H31A 109.5 . . ?
C28B C31B H31B 109.5 . . ?
C28B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
O5B C32B O6B 128.0(17) . . ?
O5B C32B C33B 114(3) . . ?
O6B C32B C33B 118(2) . . ?
C32B C33B C36B 94(3) . . ?
C34B C33B C32B 112.0(15) . . ?
C34B C33B C36B 110(3) . . ?
C35B C33B C32B 116(2) . . ?
C35B C33B C34B 111(3) . . ?
C35B C33B C36B 112.4(19) . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33B C35B H35A 109.5 . . ?
C33B C35B H35B 109.5 . . ?
C33B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C33B C36B H36A 109.5 . . ?
C33B C36B H36B 109.5 . . ?
C33B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
O7B C37B C38B 117(4) . . ?
O7B C37B C42B 127(2) . . ?
C42B C37B C38B 115(4) . . ?
O8B C38B C37B 112(4) . . ?
O8B C38B C39B 126(2) . . ?
C39B C38B C37B 122(4) . . ?
C38B C39B C43B 115(3) . . ?
C40B C39B C38B 119(2) . . ?
C40B C39B C43B 126(4) . . ?
C39B C40B H40B 119.1 . . ?
C39B C40B C41B 122(4) . . ?
C41B C40B H40B 119.1 . . ?
C40B C41B C47B 120(4) . . ?
C42B C41B C40B 120(4) . . ?
C42B C41B C47B 120(2) . . ?
C37B C42B H42B 119.0 . . ?
C41B C42B C37B 122(2) . . ?
C41B C42B H42B 119.0 . . ?
C44B C43B C39B 111.7(14) . . ?
C44B C43B C46B 112(3) . . ?
C45B C43B C39B 106(3) . . ?
C45B C43B C44B 112(3) . . ?
C45B C43B C46B 106.8(19) . . ?
C46B C43B C39B 109(2) . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C45B H45A 109.5 . . ?
C43B C45B H45B 109.5 . . ?
C43B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C43B C46B H46A 109.5 . . ?
C43B C46B H46B 109.5 . . ?
C43B C46B H46C 109.5 . . ?
H46A C46B H46B 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
C41B C47B C48B 116(4) . . ?
C41B C47B C49B 110(2) . . ?
C41B C47B C50B 109(2) . . ?
C48B C47B C49B 107.9(19) . . ?
C48B C47B C50B 105(2) . . ?
C50B C47B C49B 108(3) . . ?
C47B C48B H48A 109.5 . . ?
C47B C48B H48B 109.5 . . ?
C47B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C47B C49B H49A 109.5 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C47B C50B H50A 109.5 . . ?
C47B C50B H50B 109.5 . . ?
C47B C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
O9B C51B C52B 117.9(14) . . ?
O10B C51B O9B 127.0(14) . . ?
O10B C51B C52B 115.1(14) . . ?
C51B C52B C53B 111(2) . . ?
C51B C52B C55B 104(3) . . ?
C54B C52B C51B 112.6(16) . . ?
C54B C52B C53B 108(3) . . ?
C54B C52B C55B 110(3) . . ?
C55B C52B C53B 112(2) . . ?
C52B C53B H53A 109.5 . . ?
C52B C53B H53B 109.5 . . ?
C52B C53B H53C 109.5 . . ?
H53A C53B H53B 109.5 . . ?
H53A C53B H53C 109.5 . . ?
H53B C53B H53C 109.5 . . ?
C52B C54B H54A 109.5 . . ?
C52B C54B H54B 109.5 . . ?
C52B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C52B C55B H55A 109.5 . . ?
C52B C55B H55B 109.5 . . ?
C52B C55B H55C 109.5 . . ?
H55A C55B H55B 109.5 . . ?
H55A C55B H55C 109.5 . . ?
H55B C55B H55C 109.5 . . ?
O11B C56B O12B 123.6(14) . . ?
O11B C56B C57B 120.4(15) . . ?
O12B C56B C57B 114.6(17) . . ?
C56B C57B C58B 109.2(13) . . ?
C56B C57B C60B 99(3) . . ?
C58B C57B C60B 113(3) . . ?
C59B C57B C56B 115(2) . . ?
C59B C57B C58B 110(3) . . ?
C59B C57B C60B 110.8(19) . . ?
C57B C58B H58A 109.5 . . ?
C57B C58B H58B 109.5 . . ?
C57B C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C57B C59B H59A 109.5 . . ?
C57B C59B H59B 109.5 . . ?
C57B C59B H59C 109.5 . . ?
H59A C59B H59B 109.5 . . ?
H59A C59B H59C 109.5 . . ?
H59B C59B H59C 109.5 . . ?
C57B C60B H60A 109.5 . . ?
C57B C60B H60B 109.5 . . ?
C57B C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p1_b_a
_database_code_depnum_ccdc_archive 'CCDC 1481096'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 N2 O12 C60 H106'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9575(16)
_cell_length_b                   12.7764(13)
_cell_length_c                   23.2676(13)
_cell_angle_alpha                84.691(7)
_cell_angle_beta                 81.325(8)
_cell_angle_gamma                80.721(10)
_cell_volume                     3170.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    295.6(3)
_cell_measurement_theta_max      19.4420
_cell_measurement_theta_min      1.6280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.380
_diffrn_reflns_Laue_measured_fraction_max 0.380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15479
_diffrn_reflns_point_group_measured_fraction_full 0.380
_diffrn_reflns_point_group_measured_fraction_max 0.380
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.6(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.380
_diffrn_measured_fraction_theta_max 0.380
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  11.00   1.00   50.00    --   18.53  81.00 151.00   36
  2  ω     -4.00  69.00   1.00   50.00    --   18.53 -97.00-143.00   73
  3  ω    -25.00  14.00   1.00   50.00    --   18.53  77.00 -30.00   39
  4  ω     60.00 112.00   1.00   50.00    --   18.53 178.00 -90.00   52
  5  ω    -48.00  31.00   1.00   50.00    --   18.53  26.00  -7.00   79
  6  ω    -15.00  62.00   1.00   50.00    --   18.53 -67.00  23.00   77
  7  ω    -28.00  16.00   1.00   50.00    --   18.53  38.00-180.00   44
  8  ω   -114.00 -68.00   1.00   50.00    --  -19.47-178.00 -90.00   46
  9  ω     12.00  40.00   1.00   50.00    --  -19.47-114.00-135.00   28
 10  ω    -33.00  13.00   1.00   50.00    --  -19.47  26.00  -7.00   46
 11  ω     -8.00  20.00   1.00   50.00    --  -19.47  19.00-180.00   28
 12  ω    -49.00 -19.00   1.00   50.00    --  -19.47  19.00-180.00   30
 13  ω   -112.00 -87.00   1.00   50.00    --  -19.47-145.00  72.00   25
 14  ω    -38.00 -13.00   1.00   50.00    --  -19.47  77.00 -30.00   25
 15  ω     -1.00  26.00   1.00   50.00    --  -19.47 -39.00  12.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0532015000
_diffrn_orient_matrix_UB_12      0.0215655000
_diffrn_orient_matrix_UB_13      0.0045824000
_diffrn_orient_matrix_UB_21      0.0197014000
_diffrn_orient_matrix_UB_22      0.0035525000
_diffrn_orient_matrix_UB_23      -0.0304948000
_diffrn_orient_matrix_UB_31      -0.0341672000
_diffrn_orient_matrix_UB_32      0.0519826000
_diffrn_orient_matrix_UB_33      -0.0021613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1608
_reflns_number_total             2523
_reflns_odcompleteness_completeness 38.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         2523
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      0.952
_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)+(0.0640P)²+45.8870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2236
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.3481(7) 0.3239(3) 0.87542(12) 0.051(4) Uani 1 1 d . U . . .
Co2 Co 0.4834(6) 0.3572(3) 0.73323(11) 0.043(4) Uani 1 1 d . U . . .
Co3 Co 0.6335(6) 0.2730(3) 0.59786(11) 0.041(4) Uani 1 1 d . U . A 1
O1 O 0.289(3) 0.1869(13) 0.8937(5) 0.057(6) Uani 1 1 d . U . . .
O2 O 0.398(3) 0.2524(14) 0.7947(5) 0.047(5) Uani 1 1 d . U . . .
O3 O 0.220(3) 0.4309(13) 0.8428(6) 0.053(7) Uani 1 1 d . U . . .
O4 O 0.359(3) 0.4789(15) 0.7689(6) 0.066(7) Uani 1 1 d . U . . .
O5 O 0.524(3) 0.3216(18) 0.8794(6) 0.063(5) Uani 1 1 d . U . . .
O6 O 0.616(3) 0.3585(16) 0.7892(6) 0.062(5) Uani 1 1 d . U . . .
O7 O 0.611(2) 0.2377(13) 0.6907(5) 0.045(6) Uani 1 1 d . U . . .
O8 O 0.750(2) 0.1357(12) 0.6058(5) 0.037(9) Uani 1 1 d . U . . .
O9 O 0.352(3) 0.3380(16) 0.6779(6) 0.056(5) Uani 1 1 d . U . . .
O10 O 0.453(4) 0.2610(19) 0.5971(6) 0.057(5) Uani 1 1 d . U . . .
O11 O 0.563(3) 0.4691(13) 0.6822(6) 0.047(5) Uani 1 1 d . U . . .
O12 O 0.682(3) 0.4045(14) 0.6044(5) 0.051(6) Uani 1 1 d . U . . .
N1 N 0.297(4) 0.386(2) 0.9621(8) 0.067(7) Uani 1 1 d . U . . .
N2 N 0.661(4) 0.281(2) 0.5024(8) 0.051(8) Uani 1 1 d . U . A 1
C1 C 0.165(7) 0.331(4) 0.9876(14) 0.097(10) Uani 1 1 d . U . . .
H1A H 0.1851 0.2532 0.9844 0.117 Uiso 1 1 calc R . . . .
H1B H 0.1431 0.3428 1.0296 0.117 Uiso 1 1 calc R . . . .
C2 C 0.070(7) 0.363(4) 0.9637(16) 0.131(15) Uani 1 1 d . U . . .
H2A H 0.0674 0.3179 0.9324 0.197 Uiso 1 1 calc GR . . . .
H2B H 0.0727 0.4367 0.9474 0.197 Uiso 1 1 calc GR . . . .
H2C H -0.0048 0.3613 0.9926 0.197 Uiso 1 1 calc GR . . . .
C3 C 0.390(5) 0.349(3) 1.0021(9) 0.079(9) Uani 1 1 d . U . . .
H3A H 0.3543 0.3698 1.0418 0.095 Uiso 1 1 calc R . . . .
H3B H 0.4644 0.3843 0.9895 0.095 Uiso 1 1 calc R . . . .
C4 C 0.430(5) 0.228(2) 1.0043(9) 0.089(17) Uani 1 1 d . U . . .
H4A H 0.4641 0.2066 0.9650 0.134 Uiso 1 1 calc GR . . . .
H4B H 0.3578 0.1925 1.0192 0.134 Uiso 1 1 calc GR . . . .
H4C H 0.4943 0.2080 1.0301 0.134 Uiso 1 1 calc GR . . . .
C5 C 0.271(6) 0.500(3) 0.9593(11) 0.083(10) Uani 1 1 d . U . . .
H5A H 0.1903 0.5227 0.9438 0.099 Uiso 1 1 calc R . . . .
H5B H 0.2591 0.5233 0.9995 0.099 Uiso 1 1 calc R . . . .
C6 C 0.362(5) 0.556(3) 0.9249(12) 0.091(12) Uani 1 1 d . U . . .
H6A H 0.3861 0.5251 0.8870 0.137 Uiso 1 1 calc GR . . . .
H6B H 0.4355 0.5497 0.9450 0.137 Uiso 1 1 calc GR . . . .
H6C H 0.3271 0.6311 0.9189 0.137 Uiso 1 1 calc GR . . . .
C7 C 0.795(5) 0.334(3) 0.4900(13) 0.069(9) Uani 1 1 d . U . A 1
H7A H 0.8173 0.3407 0.4471 0.082 Uiso 1 1 calc R . . A 1
H7B H 0.7720 0.4078 0.5024 0.082 Uiso 1 1 calc R . . A 1
C8 C 0.914(4) 0.290(2) 0.5141(10) 0.057(10) Uani 1 1 d . U . A 1
H8A H 0.9374 0.2150 0.5058 0.085 Uiso 1 1 calc GR . . A 1
H8B H 0.9013 0.2958 0.5563 0.085 Uiso 1 1 calc GR . . A 1
H8C H 0.9804 0.3300 0.4958 0.085 Uiso 1 1 calc GR . . A 1
C9 C 0.593(4) 0.370(2) 0.4819(8) 0.060(10) Uani 1 1 d . U . A 1
H9A H 0.6155 0.4299 0.4999 0.072 Uiso 1 1 calc R . . A 1
H9B H 0.5046 0.3651 0.4969 0.072 Uiso 1 1 calc R . . A 1
C10 C 0.601(5) 0.399(4) 0.4160(10) 0.15(5) Uani 1 1 d . U . A 1
H10A H 0.5930 0.3369 0.3959 0.219 Uiso 1 1 calc GR . . A 1
H10B H 0.6818 0.4224 0.4014 0.219 Uiso 1 1 calc GR . . A 1
H10C H 0.5336 0.4568 0.4086 0.219 Uiso 1 1 calc GR . . A 1
C11 C 0.721(5) 0.195(2) 0.4807(9) 0.052(9) Uani 1 1 d . U . A 1
H11A H 0.7899 0.1621 0.5027 0.063 Uiso 1 1 calc R . . A 1
H11B H 0.7539 0.2066 0.4390 0.063 Uiso 1 1 calc R . . A 1
C12 C 0.589(6) 0.116(3) 0.4921(12) 0.081(11) Uani 1 1 d . U . A 1
H12A H 0.5169 0.1576 0.4758 0.122 Uiso 1 1 calc GR . . A 1
H12B H 0.5653 0.0997 0.5339 0.122 Uiso 1 1 calc GR . . A 1
H12C H 0.6143 0.0498 0.4725 0.122 Uiso 1 1 calc GR . . A 1
C13 C 0.301(4) 0.123(2) 0.8519(8) 0.049(8) Uani 1 1 d . U . . .
C14 C 0.365(4) 0.160(2) 0.7956(8) 0.048(8) Uani 1 1 d . U . . .
C15 C 0.390(4) 0.093(2) 0.7494(8) 0.058(10) Uani 1 1 d . U . . .
H15 H 0.4293 0.1173 0.7125 0.070 Uiso 1 1 calc R . . . .
C16 C 0.360(5) -0.003(2) 0.7566(9) 0.051(8) Uani 1 1 d . U . . .
C17 C 0.292(4) -0.040(2) 0.8099(8) 0.057(9) Uani 1 1 d . U . . .
H17 H 0.2624 -0.1063 0.8124 0.069 Uiso 1 1 calc R . . . .
C18 C 0.268(4) 0.022(2) 0.8590(8) 0.047(7) Uani 1 1 d . U . . .
C19 C 0.391(5) -0.079(3) 0.7064(10) 0.060(9) Uani 1 1 d . U . . .
C20 C 0.473(5) -0.040(3) 0.6563(9) 0.070(11) Uani 1 1 d . U . . .
H20A H 0.4293 0.0244 0.6381 0.105 Uiso 1 1 calc GR . . . .
H20B H 0.4955 -0.0949 0.6281 0.105 Uiso 1 1 calc GR . . . .
H20C H 0.5486 -0.0244 0.6692 0.105 Uiso 1 1 calc GR . . . .
C21 C 0.251(6) -0.094(3) 0.6877(11) 0.072(10) Uani 1 1 d . U . . .
H21A H 0.2032 -0.1298 0.7204 0.107 Uiso 1 1 calc GR . . . .
H21B H 0.2648 -0.1360 0.6537 0.107 Uiso 1 1 calc GR . . . .
H21C H 0.2047 -0.0235 0.6783 0.107 Uiso 1 1 calc GR . . . .
C22 C 0.445(5) -0.189(2) 0.7283(12) 0.066(12) Uani 1 1 d . U . . .
H22A H 0.5258 -0.1871 0.7415 0.099 Uiso 1 1 calc GR . . . .
H22B H 0.4579 -0.2376 0.6968 0.099 Uiso 1 1 calc GR . . . .
H22C H 0.3878 -0.2153 0.7610 0.099 Uiso 1 1 calc GR . . . .
C23 C 0.190(5) -0.016(2) 0.9164(10) 0.062(8) Uani 1 1 d . U . . .
C24 C 0.159(5) -0.127(2) 0.9151(10) 0.076(9) Uani 1 1 d . U . . .
H24A H 0.1164 -0.1298 0.8812 0.115 Uiso 1 1 calc GR . . . .
H24B H 0.1037 -0.1438 0.9508 0.115 Uiso 1 1 calc GR . . . .
H24C H 0.2357 -0.1782 0.9124 0.115 Uiso 1 1 calc GR . . . .
C25 C 0.065(4) 0.065(2) 0.9263(11) 0.073(11) Uani 1 1 d . U . . .
H25A H 0.0711 0.1280 0.8995 0.110 Uiso 1 1 calc GR . . . .
H25B H 0.0503 0.0851 0.9666 0.110 Uiso 1 1 calc GR . . . .
H25C H -0.0047 0.0305 0.9189 0.110 Uiso 1 1 calc GR . . . .
C26 C 0.266(4) -0.018(3) 0.9675(9) 0.071(10) Uani 1 1 d . U . . .
H26A H 0.3442 -0.0674 0.9605 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.2172 -0.0405 1.0039 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.2857 0.0537 0.9705 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.256(4) 0.489(2) 0.7991(10) 0.053(9) Uani 1 1 d . U . . .
C28 C 0.162(6) 0.580(3) 0.7782(14) 0.073(10) Uani 1 1 d . U . . .
C29 C 0.034(7) 0.531(3) 0.7820(18) 0.111(12) Uani 1 1 d . U . B 1
H29A H 0.0189 0.5199 0.7427 0.167 Uiso 1 1 calc GR . . B 1
H29B H -0.0359 0.5812 0.8002 0.167 Uiso 1 1 calc GR . . B 1
H29C H 0.0398 0.4634 0.8055 0.167 Uiso 1 1 calc GR . . B 1
C30 C 0.194(6) 0.609(3) 0.7157(11) 0.089(13) Uani 1 1 d . U . C 1
H30A H 0.2836 0.6141 0.7072 0.134 Uiso 1 1 calc GR . . C 1
H30B H 0.1460 0.6785 0.7056 0.134 Uiso 1 1 calc GR . . C 1
H30C H 0.1746 0.5555 0.6926 0.134 Uiso 1 1 calc GR . . C 1
C31 C 0.141(5) 0.665(3) 0.8133(13) 0.091(13) Uani 1 1 d . U . D 1
H31A H 0.1037 0.6430 0.8527 0.137 Uiso 1 1 calc GR . . D 1
H31B H 0.0835 0.7234 0.7968 0.137 Uiso 1 1 calc GR . . D 1
H31C H 0.2201 0.6900 0.8153 0.137 Uiso 1 1 calc GR . . D 1
C32 C 0.624(6) 0.336(3) 0.8437(11) 0.060(6) Uani 1 1 d . U . . .
C33 C 0.739(6) 0.340(3) 0.8627(11) 0.068(6) Uani 1 1 d . U . . .
C34 C 0.747(5) 0.456(2) 0.8690(11) 0.078(9) Uani 1 1 d . U . . .
H34A H 0.7362 0.4977 0.8320 0.117 Uiso 1 1 calc GR . . . .
H34B H 0.8296 0.4621 0.8793 0.117 Uiso 1 1 calc GR . . . .
H34C H 0.6821 0.4844 0.8997 0.117 Uiso 1 1 calc GR . . . .
C35 C 0.848(4) 0.291(3) 0.8185(11) 0.081(10) Uani 1 1 d . U . . .
H35A H 0.8593 0.2133 0.8251 0.121 Uiso 1 1 calc GR . . . .
H35B H 0.9242 0.3174 0.8234 0.121 Uiso 1 1 calc GR . . . .
H35C H 0.8281 0.3110 0.7788 0.121 Uiso 1 1 calc GR . . . .
C36 C 0.745(5) 0.276(3) 0.9240(10) 0.083(11) Uani 1 1 d . U . . .
H36A H 0.6751 0.3067 0.9520 0.124 Uiso 1 1 calc GR . . . .
H36B H 0.8239 0.2812 0.9376 0.124 Uiso 1 1 calc GR . . . .
H36C H 0.7387 0.2015 0.9204 0.124 Uiso 1 1 calc GR . . . .
C37 C 0.673(4) 0.1481(18) 0.7047(7) 0.033(5) Uiso 1 1 d . U . . .
C38 C 0.749(4) 0.0918(19) 0.6572(8) 0.040(5) Uiso 1 1 d . U . . .
C39 C 0.819(4) -0.011(2) 0.6696(8) 0.08(2) Uani 1 1 d . U . . .
C40 C 0.810(4) -0.050(2) 0.7267(8) 0.05(3) Uani 1 1 d . U . . .
H40 H 0.8584 -0.1161 0.7358 0.065 Uiso 1 1 calc R . . . .
C41 C 0.732(4) 0.003(2) 0.7733(8) 0.09(2) Uani 1 1 d . U . . .
C42 C 0.676(4) 0.106(2) 0.7644(8) 0.052(6) Uiso 1 1 d . U . . .
H42 H 0.6400 0.1479 0.7962 0.062 Uiso 1 1 calc R . . . .
C43 C 0.902(5) -0.067(2) 0.6193(9) 0.09(2) Uani 1 1 d . U . . .
C44 C 0.820(5) -0.091(3) 0.5758(9) 0.10(2) Uani 1 1 d . U . . .
H44A H 0.7512 -0.1255 0.5968 0.153 Uiso 1 1 calc GR . . . .
H44B H 0.8704 -0.1382 0.5475 0.153 Uiso 1 1 calc GR . . . .
H44C H 0.7863 -0.0244 0.5554 0.153 Uiso 1 1 calc GR . . . .
C45 C 0.974(5) -0.174(2) 0.6419(9) 0.09(2) Uani 1 1 d . U . . .
H45A H 1.0222 -0.1617 0.6722 0.139 Uiso 1 1 calc GR . . . .
H45B H 1.0309 -0.2069 0.6096 0.139 Uiso 1 1 calc GR . . . .
H45C H 0.9142 -0.2224 0.6583 0.139 Uiso 1 1 calc GR . . . .
C46 C 1.000(5) -0.003(2) 0.5880(10) 0.10(2) Uani 1 1 d . U . . .
H46A H 0.9599 0.0596 0.5668 0.148 Uiso 1 1 calc GR . . . .
H46B H 1.0580 -0.0474 0.5604 0.148 Uiso 1 1 calc GR . . . .
H46C H 1.0463 0.0192 0.6165 0.148 Uiso 1 1 calc GR . . . .
C47 C 0.718(6) -0.059(3) 0.8346(9) 0.10(2) Uani 1 1 d . U . . .
C48 C 0.859(6) -0.068(4) 0.8526(11) 0.13(2) Uani 1 1 d . U . . .
H48A H 0.8643 -0.1114 0.8894 0.189 Uiso 1 1 calc GR . . . .
H48B H 0.8769 0.0034 0.8573 0.189 Uiso 1 1 calc GR . . . .
H48C H 0.9207 -0.1009 0.8219 0.189 Uiso 1 1 calc GR . . . .
C49 C 0.676(6) -0.165(3) 0.8326(10) 0.12(2) Uani 1 1 d . U . . .
H49A H 0.6796 -0.2045 0.8705 0.182 Uiso 1 1 calc GR . . . .
H49B H 0.7311 -0.2047 0.8024 0.182 Uiso 1 1 calc GR . . . .
H49C H 0.5902 -0.1533 0.8237 0.182 Uiso 1 1 calc GR . . . .
C50 C 0.624(6) 0.007(3) 0.8787(9) 0.11(2) Uani 1 1 d . U . . .
H50A H 0.5408 0.0155 0.8671 0.163 Uiso 1 1 calc GR . . . .
H50B H 0.6496 0.0767 0.8794 0.163 Uiso 1 1 calc GR . . . .
H50C H 0.6233 -0.0301 0.9176 0.163 Uiso 1 1 calc GR . . . .
C51 C 0.346(5) 0.295(3) 0.6315(10) 0.047(6) Uani 1 1 d . U . . .
C52 C 0.221(5) 0.279(3) 0.6134(11) 0.061(6) Uani 1 1 d . U . . .
C53 C 0.245(6) 0.193(2) 0.5700(10) 0.075(9) Uani 1 1 d . U . . .
H53A H 0.3104 0.2102 0.5384 0.113 Uiso 1 1 calc GR . . . .
H53B H 0.1682 0.1905 0.5540 0.113 Uiso 1 1 calc GR . . . .
H53C H 0.2725 0.1244 0.5898 0.113 Uiso 1 1 calc GR . . . .
C54 C 0.188(6) 0.390(2) 0.5833(10) 0.069(9) Uani 1 1 d . U . . .
H54A H 0.1492 0.4402 0.6126 0.104 Uiso 1 1 calc GR . . . .
H54B H 0.1305 0.3874 0.5554 0.104 Uiso 1 1 calc GR . . . .
H54C H 0.2648 0.4145 0.5625 0.104 Uiso 1 1 calc GR . . . .
C55 C 0.143(6) 0.260(3) 0.6681(10) 0.081(9) Uani 1 1 d . U . . .
H55A H 0.1903 0.2080 0.6934 0.122 Uiso 1 1 calc GR . . . .
H55B H 0.0693 0.2314 0.6607 0.122 Uiso 1 1 calc GR . . . .
H55C H 0.1167 0.3264 0.6872 0.122 Uiso 1 1 calc GR . . . .
C56 C 0.650(5) 0.468(3) 0.6434(10) 0.049(6) Uani 1 1 d . U . . .
C57 C 0.751(6) 0.548(3) 0.6465(13) 0.077(7) Uani 1 1 d . U . . .
C58 C 0.716(8) 0.631(3) 0.5954(13) 0.123(12) Uani 1 1 d . U . E 1
H58A H 0.7533 0.6021 0.5580 0.185 Uiso 1 1 calc GR . . E 1
H58B H 0.7489 0.6969 0.5991 0.185 Uiso 1 1 calc GR . . E 1
H58C H 0.6254 0.6461 0.5971 0.185 Uiso 1 1 calc GR . . E 1
C59 C 0.883(6) 0.504(4) 0.6400(16) 0.128(11) Uani 1 1 d . U . F 1
H59A H 0.9139 0.5032 0.6775 0.192 Uiso 1 1 calc GR . . F 1
H59B H 0.9292 0.5489 0.6108 0.192 Uiso 1 1 calc GR . . F 1
H59C H 0.8942 0.4320 0.6275 0.192 Uiso 1 1 calc GR . . F 1
C60 C 0.725(5) 0.610(3) 0.7015(12) 0.094(10) Uani 1 1 d . U . G 1
H60A H 0.7355 0.6839 0.6910 0.142 Uiso 1 1 calc GR . . G 1
H60B H 0.7828 0.5779 0.7287 0.142 Uiso 1 1 calc GR . . G 1
H60C H 0.6388 0.6064 0.7201 0.142 Uiso 1 1 calc GR . . G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.95(3) . ?
Co1 O2 2.123(14) . ?
Co1 O3 1.985(18) . ?
Co1 O5 1.94(4) . ?
Co1 N1 2.19(2) . ?
Co2 O2 2.09(2) . ?
Co2 O4 2.047(14) . ?
Co2 O6 2.09(3) . ?
Co2 O7 2.105(11) . ?
Co2 O9 2.13(4) . ?
Co2 O11 2.00(2) . ?
Co3 O7 2.152(11) . ?
Co3 O8 2.005(11) . ?
Co3 O10 2.02(5) . ?
Co3 O12 1.87(3) . ?
Co3 N2 2.192(18) . ?
O1 C13 1.30(3) . ?
O2 C14 1.28(5) . ?
O3 C27 1.26(3) . ?
O4 C27 1.23(4) . ?
O5 C32 1.30(6) . ?
O6 C32 1.29(3) . ?
O7 C37 1.274(18) . ?
O8 C38 1.274(19) . ?
O9 C51 1.27(4) . ?
O10 C51 1.34(4) . ?
O11 C56 1.21(4) . ?
O12 C56 1.24(3) . ?
N1 C1 1.71(9) . ?
N1 C3 1.48(5) . ?
N1 C5 1.45(4) . ?
N2 C7 1.69(8) . ?
N2 C9 1.34(2) . ?
N2 C11 1.29(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.25(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.53(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.42(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.50(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.54(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.87(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.47(4) . ?
C13 C18 1.39(5) . ?
C14 C15 1.40(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.31(6) . ?
C16 C17 1.43(4) . ?
C16 C19 1.56(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.41(3) . ?
C18 C23 1.55(4) . ?
C19 C20 1.46(5) . ?
C19 C21 1.70(10) . ?
C19 C22 1.52(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.52(6) . ?
C23 C25 1.58(4) . ?
C23 C26 1.55(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.52(4) . ?
C28 C29 1.61(12) . ?
C28 C30 1.47(3) . ?
C28 C31 1.40(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.40(11) . ?
C33 C34 1.53(7) . ?
C33 C35 1.54(4) . ?
C33 C36 1.58(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.45(2) . ?
C37 C42 1.45(2) . ?
C38 C39 1.44(2) . ?
C39 C40 1.37(2) . ?
C39 C43 1.53(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.42(2) . ?
C41 C42 1.37(2) . ?
C41 C47 1.56(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.53(8) . ?
C43 C45 1.56(2) . ?
C43 C46 1.51(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.65(11) . ?
C47 C49 1.50(8) . ?
C47 C50 1.54(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.54(10) . ?
C52 C53 1.52(5) . ?
C52 C54 1.54(3) . ?
C52 C55 1.45(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.64(10) . ?
C57 C58 1.57(4) . ?
C57 C59 1.45(8) . ?
C57 C60 1.53(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.8(8) . . ?
O1 Co1 O3 111.0(12) . . ?
O1 Co1 N1 98.2(11) . . ?
O2 Co1 N1 175.6(9) . . ?
O3 Co1 O2 91.4(7) . . ?
O3 Co1 N1 91.7(8) . . ?
O5 Co1 O1 115.0(10) . . ?
O5 Co1 O2 89.0(11) . . ?
O5 Co1 O3 132.9(12) . . ?
O5 Co1 N1 91.2(14) . . ?
O2 Co2 O6 88.2(10) . . ?
O2 Co2 O7 95.0(6) . . ?
O2 Co2 O9 87.6(11) . . ?
O4 Co2 O2 88.2(8) . . ?
O4 Co2 O6 95.5(10) . . ?
O4 Co2 O7 175.9(5) . . ?
O4 Co2 O9 88.7(10) . . ?
O6 Co2 O7 87.1(8) . . ?
O6 Co2 O9 173.9(8) . . ?
O7 Co2 O9 88.9(8) . . ?
O11 Co2 O2 173.1(8) . . ?
O11 Co2 O4 86.6(8) . . ?
O11 Co2 O6 87.7(11) . . ?
O11 Co2 O7 90.4(7) . . ?
O11 Co2 O9 96.8(10) . . ?
O7 Co3 N2 170.7(9) . . ?
O8 Co3 O7 78.0(4) . . ?
O8 Co3 O10 116.2(12) . . ?
O8 Co3 N2 94.2(5) . . ?
O10 Co3 O7 90.0(9) . . ?
O10 Co3 N2 89.0(14) . . ?
O12 Co3 O7 92.4(8) . . ?
O12 Co3 O8 122.3(12) . . ?
O12 Co3 O10 120.6(9) . . ?
O12 Co3 N2 96.0(12) . . ?
C13 O1 Co1 118.2(17) . . ?
Co2 O2 Co1 109.2(12) . . ?
C14 O2 Co1 113.8(14) . . ?
C14 O2 Co2 137.0(12) . . ?
C27 O3 Co1 117(2) . . ?
C27 O4 Co2 137(2) . . ?
C32 O5 Co1 138(3) . . ?
C32 O6 Co2 137(4) . . ?
Co2 O7 Co3 110.8(5) . . ?
C37 O7 Co2 137.4(10) . . ?
C37 O7 Co3 111.6(9) . . ?
C38 O8 Co3 115.6(10) . . ?
C51 O9 Co2 140(3) . . ?
C51 O10 Co3 134(3) . . ?
C56 O11 Co2 134.3(17) . . ?
C56 O12 Co3 130(3) . . ?
C1 N1 Co1 102(3) . . ?
C3 N1 Co1 114.0(14) . . ?
C3 N1 C1 108(3) . . ?
C5 N1 Co1 112.3(14) . . ?
C5 N1 C1 111(3) . . ?
C5 N1 C3 109(4) . . ?
C7 N2 Co3 99(3) . . ?
C9 N2 Co3 109.5(12) . . ?
C9 N2 C7 93(3) . . ?
C11 N2 Co3 113.8(14) . . ?
C11 N2 C7 89(3) . . ?
C11 N2 C9 136(2) . . ?
N1 C1 H1A 107.9 . . ?
N1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 N1 118(5) . . ?
C2 C1 H1A 107.9 . . ?
C2 C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
N1 C3 C4 113(4) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 N1 117(3) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 105.8 . . ?
N2 C7 H7B 105.8 . . ?
H7A C7 H7B 106.2 . . ?
C8 C7 N2 126(3) . . ?
C8 C7 H7A 105.8 . . ?
C8 C7 H7B 105.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 107.2 . . ?
N2 C9 H9B 107.2 . . ?
N2 C9 C10 120.7(18) . . ?
H9A C9 H9B 106.8 . . ?
C10 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 112.2 . . ?
N2 C11 H11B 112.2 . . ?
N2 C11 C12 98(4) . . ?
H11A C11 H11B 109.8 . . ?
C12 C11 H11A 112.2 . . ?
C12 C11 H11B 112.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 116(3) . . ?
O1 C13 C18 125(2) . . ?
C18 C13 C14 120(2) . . ?
O2 C14 C13 114(2) . . ?
O2 C14 C15 126(3) . . ?
C15 C14 C13 119(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 121(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 122(2) . . ?
C15 C16 C19 121(3) . . ?
C17 C16 C19 117(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118(2) . . ?
C13 C18 C23 120(2) . . ?
C17 C18 C23 121(4) . . ?
C16 C19 C21 105(3) . . ?
C20 C19 C16 114(4) . . ?
C20 C19 C21 111(3) . . ?
C20 C19 C22 111(3) . . ?
C22 C19 C16 111(2) . . ?
C22 C19 C21 105(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C25 108.3(18) . . ?
C24 C23 C18 113(2) . . ?
C24 C23 C25 109(4) . . ?
C24 C23 C26 107(2) . . ?
C26 C23 C18 109(4) . . ?
C26 C23 C25 111(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 118(3) . . ?
O4 C27 O3 128(2) . . ?
O4 C27 C28 115(3) . . ?
C27 C28 C29 106(3) . . ?
C30 C28 C27 111(3) . . ?
C30 C28 C29 104(5) . . ?
C31 C28 C27 113(4) . . ?
C31 C28 C29 109(3) . . ?
C31 C28 C30 114(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 C33 123(3) . . ?
O6 C32 O5 119(5) . . ?
O6 C32 C33 118(5) . . ?
C32 C33 C34 108(3) . . ?
C32 C33 C35 110(4) . . ?
C32 C33 C36 110(5) . . ?
C34 C33 C35 111(4) . . ?
C34 C33 C36 109(4) . . ?
C35 C33 C36 109(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 116.4(14) . . ?
O7 C37 C42 123.0(14) . . ?
C42 C37 C38 120.5(16) . . ?
O8 C38 C37 118.1(14) . . ?
O8 C38 C39 122.5(14) . . ?
C39 C38 C37 119.4(15) . . ?
C38 C39 C43 118.3(15) . . ?
C40 C39 C38 117.0(15) . . ?
C40 C39 C43 124.7(16) . . ?
C39 C40 H40 117.9 . . ?
C39 C40 C41 124.2(17) . . ?
C41 C40 H40 117.9 . . ?
C40 C41 C47 117.8(16) . . ?
C42 C41 C40 120.2(17) . . ?
C42 C41 C47 122.0(16) . . ?
C37 C42 H42 121.4 . . ?
C41 C42 C37 117.1(17) . . ?
C41 C42 H42 121.4 . . ?
C39 C43 C44 109(4) . . ?
C39 C43 C45 110.5(15) . . ?
C44 C43 C45 108(3) . . ?
C46 C43 C39 114(3) . . ?
C46 C43 C44 110(2) . . ?
C46 C43 C45 106(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C48 102(5) . . ?
C49 C47 C41 112(4) . . ?
C49 C47 C48 114(2) . . ?
C49 C47 C50 109(5) . . ?
C50 C47 C41 110.7(17) . . ?
C50 C47 C48 109(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 119(5) . . ?
O9 C51 C52 122(3) . . ?
O10 C51 C52 119(3) . . ?
C53 C52 C51 109(3) . . ?
C53 C52 C54 111(2) . . ?
C54 C52 C51 98(5) . . ?
C55 C52 C51 104(3) . . ?
C55 C52 C53 118(5) . . ?
C55 C52 C54 114(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 128(5) . . ?
O11 C56 C57 117(3) . . ?
O12 C56 C57 114(4) . . ?
C58 C57 C56 99(5) . . ?
C59 C57 C56 118(4) . . ?
C59 C57 C58 113(4) . . ?
C59 C57 C60 106(5) . . ?
C60 C57 C56 114(4) . . ?
C60 C57 C58 106(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 2.218
_oxdiff_exptl_absorpt_empirical_full_min 0.698
####################################################################### 
# 
# 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_p2_b
_database_code_depnum_ccdc_archive 'CCDC 1481097'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 N2 O12 C60 H106'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.664(3)
_cell_length_b                   12.768(2)
_cell_length_c                   23.2107(19)
_cell_angle_alpha                84.712(10)
_cell_angle_beta                 81.583(13)
_cell_angle_gamma                81.279(19)
_cell_volume                     3082.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    295.5(4)
_cell_measurement_theta_max      19.3670
_cell_measurement_theta_min      1.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.379
_diffrn_reflns_Laue_measured_fraction_max 0.379
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15433
_diffrn_reflns_point_group_measured_fraction_full 0.379
_diffrn_reflns_point_group_measured_fraction_max 0.379
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.5(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.379
_diffrn_measured_fraction_theta_max 0.379
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  11.00   1.00   50.00    --   18.53  81.00 151.00   36
  2  ω     -4.00  69.00   1.00   50.00    --   18.53 -97.00-143.00   73
  3  ω    -25.00  14.00   1.00   50.00    --   18.53  77.00 -30.00   39
  4  ω     60.00 112.00   1.00   50.00    --   18.53 178.00 -90.00   52
  5  ω    -48.00  31.00   1.00   50.00    --   18.53  26.00  -7.00   79
  6  ω    -15.00  62.00   1.00   50.00    --   18.53 -67.00  23.00   77
  7  ω    -28.00  16.00   1.00   50.00    --   18.53  38.00-180.00   44
  8  ω   -114.00 -68.00   1.00   50.00    --  -19.47-178.00 -90.00   46
  9  ω     12.00  40.00   1.00   50.00    --  -19.47-114.00-135.00   28
 10  ω    -33.00  13.00   1.00   50.00    --  -19.47  26.00  -7.00   46
 11  ω     -8.00  20.00   1.00   50.00    --  -19.47  19.00-180.00   28
 12  ω    -49.00 -19.00   1.00   50.00    --  -19.47  19.00-180.00   30
 13  ω   -112.00 -87.00   1.00   50.00    --  -19.47-145.00  72.00   25
 14  ω    -38.00 -13.00   1.00   50.00    --  -19.47  77.00 -30.00   25
 15  ω     -1.00  26.00   1.00   50.00    --  -19.47 -39.00  12.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550992000
_diffrn_orient_matrix_UB_12      0.0213817000
_diffrn_orient_matrix_UB_13      0.0045587000
_diffrn_orient_matrix_UB_21      0.0200556000
_diffrn_orient_matrix_UB_22      0.0033748000
_diffrn_orient_matrix_UB_23      -0.0305480000
_diffrn_orient_matrix_UB_31      -0.0342609000
_diffrn_orient_matrix_UB_32      0.0520247000
_diffrn_orient_matrix_UB_33      -0.0022924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1496
_reflns_number_total             2447
_reflns_odcompleteness_completeness 37.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      0.961
_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)+(0.0920P)²+37.3740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2408
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.3510(7) 0.3242(3) 0.87333(12) 0.061(4) Uani 1 1 d . U . . .
Co2 Co 0.4901(6) 0.3560(3) 0.73496(11) 0.054(4) Uani 1 1 d . U . . .
Co3 Co 0.6398(7) 0.2741(3) 0.59915(12) 0.050(4) Uani 1 1 d . U . A 1
O1 O 0.289(3) 0.1865(14) 0.8928(6) 0.060(6) Uani 1 1 d . U . . .
O2 O 0.401(3) 0.2498(16) 0.7936(5) 0.058(5) Uani 1 1 d . U . . .
O3 O 0.202(3) 0.4232(15) 0.8427(6) 0.066(7) Uani 1 1 d . U . . .
O4 O 0.361(4) 0.4720(18) 0.7800(8) 0.094(7) Uani 1 1 d . U . . .
O5 O 0.533(4) 0.3158(19) 0.8814(7) 0.075(6) Uani 1 1 d . U . . .
O6 O 0.624(3) 0.3556(16) 0.7903(6) 0.067(6) Uani 1 1 d . U . . .
O7 O 0.623(3) 0.2404(13) 0.6914(5) 0.051(6) Uani 1 1 d . U . . .
O8 O 0.750(3) 0.1370(13) 0.6057(5) 0.043(10) Uani 1 1 d . U . . .
O9 O 0.353(4) 0.3393(16) 0.6801(6) 0.062(5) Uani 1 1 d . U . . .
O10 O 0.456(4) 0.258(2) 0.5995(7) 0.074(6) Uani 1 1 d . U . . .
O11 O 0.572(3) 0.4723(14) 0.6847(6) 0.055(6) Uani 1 1 d . U . . .
O12 O 0.680(3) 0.4055(15) 0.6038(5) 0.060(7) Uani 1 1 d . U . . .
N1 N 0.287(4) 0.384(2) 0.9587(8) 0.071(8) Uani 1 1 d . U . . .
N2 N 0.670(4) 0.287(2) 0.5045(8) 0.057(8) Uani 1 1 d . U . A 1
C1 C 0.153(6) 0.346(3) 0.9784(12) 0.091(9) Uani 1 1 d . U . . .
H1A H 0.0936 0.3805 0.9511 0.109 Uiso 1 1 calc R . . . .
H1B H 0.1625 0.2682 0.9746 0.109 Uiso 1 1 calc R . . . .
C2 C 0.094(6) 0.367(4) 1.0384(10) 0.119(16) Uani 1 1 d . U . . .
H2A H 0.0576 0.3043 1.0572 0.179 Uiso 1 1 calc GR . . . .
H2B H 0.0255 0.4277 1.0372 0.179 Uiso 1 1 calc GR . . . .
H2C H 0.1588 0.3834 1.0607 0.179 Uiso 1 1 calc GR . . . .
C3 C 0.369(5) 0.340(2) 0.9998(9) 0.076(10) Uani 1 1 d . U . . .
H3A H 0.3225 0.3589 1.0384 0.091 Uiso 1 1 calc R . . . .
H3B H 0.4429 0.3804 0.9925 0.091 Uiso 1 1 calc R . . . .
C4 C 0.423(6) 0.230(2) 1.0070(11) 0.09(2) Uani 1 1 d . U . . .
H4A H 0.3644 0.1853 0.9954 0.138 Uiso 1 1 calc GR . . . .
H4B H 0.4337 0.2109 1.0481 0.138 Uiso 1 1 calc GR . . . .
H4C H 0.5057 0.2174 0.9826 0.138 Uiso 1 1 calc GR . . . .
C5 C 0.243(6) 0.495(3) 0.9551(11) 0.079(10) Uani 1 1 d . U . . .
H5A H 0.2108 0.5196 0.9944 0.095 Uiso 1 1 calc R . . . .
H5B H 0.1736 0.5116 0.9304 0.095 Uiso 1 1 calc R . . . .
C6 C 0.371(6) 0.554(3) 0.9250(13) 0.093(12) Uani 1 1 d . U . . .
H6A H 0.4053 0.5258 0.8872 0.139 Uiso 1 1 calc GR . . . .
H6B H 0.4373 0.5402 0.9510 0.139 Uiso 1 1 calc GR . . . .
H6C H 0.3448 0.6310 0.9194 0.139 Uiso 1 1 calc GR . . . .
C7 C 0.799(5) 0.339(3) 0.4891(12) 0.068(9) Uani 1 1 d . U . A 1
H7A H 0.8213 0.3422 0.4461 0.082 Uiso 1 1 calc R . . A 1
H7B H 0.7788 0.4133 0.5002 0.082 Uiso 1 1 calc R . . A 1
C8 C 0.914(5) 0.291(3) 0.5144(10) 0.072(11) Uani 1 1 d . U . A 1
H8A H 0.9418 0.2193 0.5011 0.108 Uiso 1 1 calc GR . . A 1
H8B H 0.8956 0.2867 0.5571 0.108 Uiso 1 1 calc GR . . A 1
H8C H 0.9829 0.3346 0.5019 0.108 Uiso 1 1 calc GR . . A 1
C9 C 0.586(4) 0.367(2) 0.4835(7) 0.063(10) Uani 1 1 d . U . A 1
H9A H 0.5906 0.4307 0.5036 0.076 Uiso 1 1 calc R . . A 1
H9B H 0.4987 0.3474 0.4958 0.076 Uiso 1 1 calc R . . A 1
C10 C 0.597(6) 0.399(4) 0.4181(10) 0.16(4) Uani 1 1 d . U . A 1
H10A H 0.5140 0.3981 0.4045 0.247 Uiso 1 1 calc GR . . A 1
H10B H 0.6621 0.3488 0.3971 0.247 Uiso 1 1 calc GR . . A 1
H10C H 0.6204 0.4706 0.4109 0.247 Uiso 1 1 calc GR . . A 1
C11 C 0.713(6) 0.195(3) 0.4820(10) 0.062(10) Uani 1 1 d . U . A 1
H11A H 0.7842 0.1570 0.5024 0.074 Uiso 1 1 calc R . . A 1
H11B H 0.7462 0.2064 0.4401 0.074 Uiso 1 1 calc R . . A 1
C12 C 0.577(6) 0.114(3) 0.4912(12) 0.082(11) Uani 1 1 d . U . A 1
H12A H 0.5046 0.1549 0.4740 0.123 Uiso 1 1 calc GR . . A 1
H12B H 0.5512 0.0969 0.5328 0.123 Uiso 1 1 calc GR . . A 1
H12C H 0.6049 0.0481 0.4715 0.123 Uiso 1 1 calc GR . . A 1
C13 C 0.303(4) 0.120(2) 0.8514(8) 0.051(8) Uani 1 1 d . U . . .
C14 C 0.372(4) 0.159(2) 0.7964(9) 0.048(8) Uani 1 1 d . U . . .
C15 C 0.387(5) 0.091(2) 0.7478(9) 0.068(11) Uani 1 1 d . U . . .
H15 H 0.4151 0.1178 0.7093 0.082 Uiso 1 1 calc R . . . .
C16 C 0.362(5) -0.004(2) 0.7573(9) 0.065(9) Uani 1 1 d . U . . .
C17 C 0.294(4) -0.043(2) 0.8109(8) 0.066(10) Uani 1 1 d . U . . .
H17 H 0.2633 -0.1096 0.8140 0.079 Uiso 1 1 calc R . . . .
C18 C 0.273(4) 0.021(2) 0.8589(9) 0.056(8) Uani 1 1 d . U . . .
C19 C 0.380(6) -0.084(3) 0.7072(11) 0.069(10) Uani 1 1 d . U . . .
C20 C 0.468(5) -0.037(3) 0.6539(9) 0.076(12) Uani 1 1 d . U . . .
H20A H 0.4223 0.0291 0.6377 0.113 Uiso 1 1 calc GR . . . .
H20B H 0.4897 -0.0883 0.6239 0.113 Uiso 1 1 calc GR . . . .
H20C H 0.5464 -0.0223 0.6669 0.113 Uiso 1 1 calc GR . . . .
C21 C 0.254(6) -0.094(3) 0.6884(11) 0.074(11) Uani 1 1 d . U . . .
H21A H 0.2004 -0.1277 0.7207 0.112 Uiso 1 1 calc GR . . . .
H21B H 0.2681 -0.1373 0.6548 0.112 Uiso 1 1 calc GR . . . .
H21C H 0.2103 -0.0231 0.6776 0.112 Uiso 1 1 calc GR . . . .
C22 C 0.449(5) -0.190(2) 0.7272(13) 0.071(12) Uani 1 1 d . U . . .
H22A H 0.5335 -0.1802 0.7363 0.106 Uiso 1 1 calc GR . . . .
H22B H 0.4597 -0.2387 0.6962 0.106 Uiso 1 1 calc GR . . . .
H22C H 0.3993 -0.2189 0.7623 0.106 Uiso 1 1 calc GR . . . .
C23 C 0.190(5) -0.023(3) 0.9164(10) 0.074(9) Uani 1 1 d . U . . .
C24 C 0.157(5) -0.132(2) 0.9162(10) 0.076(10) Uani 1 1 d . U . . .
H24A H 0.1403 -0.1434 0.8771 0.114 Uiso 1 1 calc GR . . . .
H24B H 0.0804 -0.1394 0.9444 0.114 Uiso 1 1 calc GR . . . .
H24C H 0.2285 -0.1839 0.9271 0.114 Uiso 1 1 calc GR . . . .
C25 C 0.070(5) 0.058(2) 0.9277(12) 0.086(11) Uani 1 1 d . U . . .
H25A H 0.0768 0.1205 0.9002 0.129 Uiso 1 1 calc GR . . . .
H25B H 0.0610 0.0795 0.9677 0.129 Uiso 1 1 calc GR . . . .
H25C H -0.0050 0.0259 0.9225 0.129 Uiso 1 1 calc GR . . . .
C26 C 0.275(5) -0.016(3) 0.9689(9) 0.081(10) Uani 1 1 d . U . . .
H26A H 0.3569 -0.0631 0.9619 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.2282 -0.0386 1.0063 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.2918 0.0571 0.9699 0.121 Uiso 1 1 calc GR . . . .
C27 C 0.250(5) 0.484(2) 0.8021(9) 0.058(8) Uani 1 1 d . U . . .
C28 C 0.172(6) 0.578(3) 0.7776(12) 0.075(10) Uani 1 1 d . U . . .
C29 C 0.029(7) 0.540(4) 0.7788(18) 0.119(12) Uani 1 1 d . U . B 1
H29A H 0.0261 0.5080 0.7422 0.179 Uiso 1 1 calc GR . . B 1
H29B H -0.0379 0.6011 0.7833 0.179 Uiso 1 1 calc GR . . B 1
H29C H 0.0148 0.4868 0.8117 0.179 Uiso 1 1 calc GR . . B 1
C30 C 0.214(6) 0.606(3) 0.7136(10) 0.084(13) Uani 1 1 d . U . C 1
H30A H 0.3073 0.6053 0.7070 0.126 Uiso 1 1 calc GR . . C 1
H30B H 0.1719 0.6767 0.7022 0.126 Uiso 1 1 calc GR . . C 1
H30C H 0.1912 0.5535 0.6902 0.126 Uiso 1 1 calc GR . . C 1
C31 C 0.151(5) 0.666(2) 0.8118(12) 0.085(12) Uani 1 1 d . U . D 1
H31A H 0.1179 0.6433 0.8520 0.127 Uiso 1 1 calc GR . . D 1
H31B H 0.0878 0.7208 0.7960 0.127 Uiso 1 1 calc GR . . D 1
H31C H 0.2312 0.6940 0.8113 0.127 Uiso 1 1 calc GR . . D 1
C32 C 0.635(6) 0.330(3) 0.8455(11) 0.067(7) Uani 1 1 d . U . . .
C33 C 0.764(6) 0.337(3) 0.8657(11) 0.077(7) Uani 1 1 d . U . . .
C34 C 0.763(6) 0.453(2) 0.8709(10) 0.085(9) Uani 1 1 d . U . . .
H34A H 0.7579 0.4912 0.8326 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.8423 0.4637 0.8850 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.6894 0.4796 0.8985 0.127 Uiso 1 1 calc GR . . . .
C35 C 0.876(5) 0.294(3) 0.8223(11) 0.088(10) Uani 1 1 d . U . . .
H35A H 0.8876 0.2163 0.8263 0.132 Uiso 1 1 calc GR . . . .
H35B H 0.9542 0.3192 0.8300 0.132 Uiso 1 1 calc GR . . . .
H35C H 0.8595 0.3189 0.7825 0.132 Uiso 1 1 calc GR . . . .
C36 C 0.766(6) 0.274(3) 0.9261(10) 0.093(11) Uani 1 1 d . U . . .
H36A H 0.6813 0.2863 0.9491 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.8294 0.2977 0.9468 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.7894 0.1980 0.9204 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.680(4) 0.1494(19) 0.7059(8) 0.040(6) Uiso 1 1 d . U . . .
C38 C 0.760(4) 0.091(2) 0.6572(8) 0.044(6) Uiso 1 1 d . U . . .
C39 C 0.820(4) -0.012(2) 0.6694(8) 0.11(2) Uani 1 1 d . U . . .
C40 C 0.817(4) -0.052(2) 0.7260(8) 0.07(3) Uani 1 1 d . U . . .
H40 H 0.8714 -0.1154 0.7348 0.089 Uiso 1 1 calc R . . . .
C41 C 0.734(4) -0.001(2) 0.7727(8) 0.06(2) Uani 1 1 d . U . . .
C42 C 0.689(4) 0.104(2) 0.7637(8) 0.048(6) Uiso 1 1 d . U . . .
H42 H 0.6638 0.1468 0.7960 0.057 Uiso 1 1 calc R . . . .
C43 C 0.905(5) -0.070(3) 0.6176(9) 0.11(2) Uani 1 1 d . U . . .
C44 C 0.811(6) -0.089(3) 0.5757(10) 0.12(2) Uani 1 1 d . U . . .
H44A H 0.7400 -0.1223 0.5980 0.179 Uiso 1 1 calc GR . . . .
H44B H 0.8563 -0.1366 0.5461 0.179 Uiso 1 1 calc GR . . . .
H44C H 0.7773 -0.0214 0.5565 0.179 Uiso 1 1 calc GR . . . .
C45 C 0.972(6) -0.179(3) 0.6399(9) 0.11(2) Uani 1 1 d . U . . .
H45A H 1.0387 -0.1683 0.6629 0.167 Uiso 1 1 calc GR . . . .
H45B H 1.0110 -0.2200 0.6066 0.167 Uiso 1 1 calc GR . . . .
H45C H 0.9090 -0.2178 0.6645 0.167 Uiso 1 1 calc GR . . . .
C46 C 1.004(5) -0.005(3) 0.5858(10) 0.11(2) Uani 1 1 d . U . . .
H46A H 0.9608 0.0635 0.5710 0.168 Uiso 1 1 calc GR . . . .
H46B H 1.0524 -0.0431 0.5531 0.168 Uiso 1 1 calc GR . . . .
H46C H 1.0620 0.0072 0.6127 0.168 Uiso 1 1 calc GR . . . .
C47 C 0.730(6) -0.058(3) 0.8342(10) 0.07(2) Uani 1 1 d . U . . .
C48 C 0.866(6) -0.080(3) 0.8503(10) 0.09(2) Uani 1 1 d . U . . .
H48A H 0.8627 -0.0959 0.8926 0.140 Uiso 1 1 calc GR . . . .
H48B H 0.9091 -0.0170 0.8387 0.140 Uiso 1 1 calc GR . . . .
H48C H 0.9143 -0.1406 0.8301 0.140 Uiso 1 1 calc GR . . . .
C49 C 0.676(6) -0.165(3) 0.8312(9) 0.09(2) Uani 1 1 d . U . . .
H49A H 0.6879 -0.2105 0.8670 0.131 Uiso 1 1 calc GR . . . .
H49B H 0.7227 -0.2020 0.7974 0.131 Uiso 1 1 calc GR . . . .
H49C H 0.5852 -0.1500 0.8272 0.131 Uiso 1 1 calc GR . . . .
C50 C 0.639(6) 0.004(3) 0.8792(9) 0.08(2) Uani 1 1 d . U . . .
H50A H 0.5534 0.0182 0.8668 0.113 Uiso 1 1 calc GR . . . .
H50B H 0.6692 0.0715 0.8829 0.113 Uiso 1 1 calc GR . . . .
H50C H 0.6344 -0.0373 0.9170 0.113 Uiso 1 1 calc GR . . . .
C51 C 0.352(6) 0.296(3) 0.6337(11) 0.063(6) Uani 1 1 d . U . . .
C52 C 0.217(6) 0.278(3) 0.6156(11) 0.070(6) Uani 1 1 d . U . . .
C53 C 0.234(6) 0.194(3) 0.5712(11) 0.082(10) Uani 1 1 d . U . . .
H53A H 0.3019 0.2093 0.5394 0.123 Uiso 1 1 calc GR . . . .
H53B H 0.1541 0.1949 0.5553 0.123 Uiso 1 1 calc GR . . . .
H53C H 0.2588 0.1238 0.5905 0.123 Uiso 1 1 calc GR . . . .
C54 C 0.180(6) 0.389(3) 0.5864(10) 0.080(10) Uani 1 1 d . U . . .
H54A H 0.1400 0.4379 0.6163 0.120 Uiso 1 1 calc GR . . . .
H54B H 0.1206 0.3858 0.5586 0.120 Uiso 1 1 calc GR . . . .
H54C H 0.2578 0.4156 0.5656 0.120 Uiso 1 1 calc GR . . . .
C55 C 0.125(6) 0.255(3) 0.6701(10) 0.084(10) Uani 1 1 d . U . . .
H55A H 0.1696 0.2016 0.6962 0.126 Uiso 1 1 calc GR . . . .
H55B H 0.0516 0.2277 0.6593 0.126 Uiso 1 1 calc GR . . . .
H55C H 0.0962 0.3203 0.6902 0.126 Uiso 1 1 calc GR . . . .
C56 C 0.650(6) 0.470(3) 0.6451(11) 0.059(7) Uani 1 1 d . U . . .
C57 C 0.751(7) 0.553(3) 0.6480(13) 0.088(7) Uani 1 1 d . U . . .
C58 C 0.721(8) 0.632(4) 0.5972(15) 0.134(12) Uani 1 1 d . U . E 1
H58A H 0.7335 0.5953 0.5612 0.200 Uiso 1 1 calc GR . . E 1
H58B H 0.7780 0.6867 0.5930 0.200 Uiso 1 1 calc GR . . E 1
H58C H 0.6317 0.6662 0.6046 0.200 Uiso 1 1 calc GR . . E 1
C59 C 0.874(7) 0.509(4) 0.6376(16) 0.140(12) Uani 1 1 d . U . F 1
H59A H 0.9217 0.5561 0.6098 0.210 Uiso 1 1 calc GR . . F 1
H59B H 0.8790 0.4403 0.6212 0.210 Uiso 1 1 calc GR . . F 1
H59C H 0.9112 0.4986 0.6743 0.210 Uiso 1 1 calc GR . . F 1
C60 C 0.720(6) 0.616(3) 0.7018(11) 0.101(11) Uani 1 1 d . U . G 1
H60A H 0.6892 0.6906 0.6904 0.151 Uiso 1 1 calc GR . . G 1
H60B H 0.7978 0.6133 0.7203 0.151 Uiso 1 1 calc GR . . G 1
H60C H 0.6541 0.5864 0.7294 0.151 Uiso 1 1 calc GR . . G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.96(3) . ?
Co1 O2 2.120(15) . ?
Co1 O3 2.04(2) . ?
Co1 O5 1.96(4) . ?
Co1 N1 2.166(19) . ?
Co2 O2 2.07(3) . ?
Co2 O4 2.103(16) . ?
Co2 O6 2.06(3) . ?
Co2 O7 2.104(12) . ?
Co2 O9 2.12(4) . ?
Co2 O11 2.03(3) . ?
Co3 O7 2.132(11) . ?
Co3 O8 1.960(12) . ?
Co3 O10 2.00(5) . ?
Co3 O12 1.81(3) . ?
Co3 N2 2.168(19) . ?
O1 C13 1.32(3) . ?
O2 C14 1.24(5) . ?
O3 C27 1.26(4) . ?
O4 C27 1.21(5) . ?
O5 C32 1.29(6) . ?
O6 C32 1.31(3) . ?
O7 C37 1.269(19) . ?
O8 C38 1.29(2) . ?
O9 C51 1.26(5) . ?
O10 C51 1.32(4) . ?
O11 C56 1.14(4) . ?
O12 C56 1.29(4) . ?
N1 C1 1.57(9) . ?
N1 C3 1.41(5) . ?
N1 C5 1.43(3) . ?
N2 C7 1.60(9) . ?
N2 C9 1.36(3) . ?
N2 C11 1.32(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.47(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.45(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.69(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.47(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.53(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.88(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.46(4) . ?
C13 C18 1.34(5) . ?
C14 C15 1.46(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.27(6) . ?
C16 C17 1.44(4) . ?
C16 C19 1.59(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.41(4) . ?
C18 C23 1.59(5) . ?
C19 C20 1.57(6) . ?
C19 C21 1.50(11) . ?
C19 C22 1.51(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.49(6) . ?
C23 C25 1.53(4) . ?
C23 C26 1.63(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.48(4) . ?
C28 C29 1.67(12) . ?
C28 C30 1.51(3) . ?
C28 C31 1.40(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.54(10) . ?
C33 C34 1.49(6) . ?
C33 C35 1.52(4) . ?
C33 C36 1.55(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.49(2) . ?
C37 C42 1.42(3) . ?
C38 C39 1.39(2) . ?
C39 C40 1.36(2) . ?
C39 C43 1.57(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.43(3) . ?
C41 C42 1.36(3) . ?
C41 C47 1.54(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.56(9) . ?
C43 C45 1.55(3) . ?
C43 C46 1.50(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.53(10) . ?
C47 C49 1.57(9) . ?
C47 C50 1.52(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.61(10) . ?
C52 C53 1.53(5) . ?
C52 C54 1.54(4) . ?
C52 C55 1.52(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.64(10) . ?
C57 C58 1.52(4) . ?
C57 C59 1.35(8) . ?
C57 C60 1.52(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 77.4(9) . . ?
O1 Co1 O3 105.4(13) . . ?
O1 Co1 N1 95.6(11) . . ?
O2 Co1 N1 172.9(14) . . ?
O3 Co1 O2 92.4(8) . . ?
O3 Co1 N1 88.6(9) . . ?
O5 Co1 O1 112.1(10) . . ?
O5 Co1 O2 90.2(11) . . ?
O5 Co1 O3 142.1(13) . . ?
O5 Co1 N1 93.4(14) . . ?
O2 Co2 O4 84.4(9) . . ?
O2 Co2 O7 95.7(7) . . ?
O2 Co2 O9 86.1(12) . . ?
O4 Co2 O7 178.4(14) . . ?
O4 Co2 O9 91.1(12) . . ?
O6 Co2 O2 89.4(10) . . ?
O6 Co2 O4 92.3(11) . . ?
O6 Co2 O7 86.1(8) . . ?
O6 Co2 O9 174.1(8) . . ?
O7 Co2 O9 90.6(9) . . ?
O11 Co2 O2 173.4(7) . . ?
O11 Co2 O4 89.9(9) . . ?
O11 Co2 O6 87.7(12) . . ?
O11 Co2 O7 90.0(7) . . ?
O11 Co2 O9 97.2(10) . . ?
O7 Co3 N2 172.3(6) . . ?
O8 Co3 O7 78.3(4) . . ?
O8 Co3 O10 112.4(13) . . ?
O8 Co3 N2 94.2(6) . . ?
O10 Co3 O7 90.8(10) . . ?
O10 Co3 N2 90.8(15) . . ?
O12 Co3 O7 92.7(8) . . ?
O12 Co3 O8 128.4(14) . . ?
O12 Co3 O10 118.5(10) . . ?
O12 Co3 N2 93.0(12) . . ?
C13 O1 Co1 118.4(18) . . ?
Co2 O2 Co1 106.3(13) . . ?
C14 O2 Co1 113.6(14) . . ?
C14 O2 Co2 140.0(13) . . ?
C27 O3 Co1 107(3) . . ?
C27 O4 Co2 138(3) . . ?
C32 O5 Co1 134(2) . . ?
C32 O6 Co2 137(4) . . ?
Co2 O7 Co3 111.2(6) . . ?
C37 O7 Co2 135.3(11) . . ?
C37 O7 Co3 112.6(10) . . ?
C38 O8 Co3 118.4(10) . . ?
C51 O9 Co2 137(3) . . ?
C51 O10 Co3 131(4) . . ?
C56 O11 Co2 132(2) . . ?
C56 O12 Co3 131(3) . . ?
C1 N1 Co1 105(3) . . ?
C3 N1 Co1 112.4(15) . . ?
C3 N1 C1 108(3) . . ?
C3 N1 C5 120(4) . . ?
C5 N1 Co1 112.1(14) . . ?
C5 N1 C1 97(3) . . ?
C7 N2 Co3 103(3) . . ?
C9 N2 Co3 110.5(12) . . ?
C9 N2 C7 100(3) . . ?
C11 N2 Co3 112.9(14) . . ?
C11 N2 C7 98(3) . . ?
C11 N2 C9 127(4) . . ?
N1 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 N1 116(5) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 106.0 . . ?
N1 C3 H3B 106.0 . . ?
N1 C3 C4 125(4) . . ?
H3A C3 H3B 106.3 . . ?
C4 C3 H3A 106.0 . . ?
C4 C3 H3B 106.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 110.5 . . ?
N1 C5 H5B 110.5 . . ?
N1 C5 C6 106(3) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 107.3 . . ?
N2 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
C8 C7 N2 120(3) . . ?
C8 C7 H7A 107.3 . . ?
C8 C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 107.2 . . ?
N2 C9 H9B 107.2 . . ?
N2 C9 C10 120(2) . . ?
H9A C9 H9B 106.9 . . ?
C10 C9 H9A 107.2 . . ?
C10 C9 H9B 107.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
N2 C11 C12 108(4) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 113(3) . . ?
O1 C13 C18 125(2) . . ?
C18 C13 C14 121(2) . . ?
O2 C14 C13 117(2) . . ?
O2 C14 C15 126(2) . . ?
C15 C14 C13 116(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119(2) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 124(2) . . ?
C15 C16 C19 123(3) . . ?
C17 C16 C19 113(4) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118(4) . . ?
C18 C17 H17 121.0 . . ?
C13 C18 C17 120(2) . . ?
C13 C18 C23 123(2) . . ?
C17 C18 C23 116(4) . . ?
C20 C19 C16 107(4) . . ?
C21 C19 C16 111(3) . . ?
C21 C19 C20 109(3) . . ?
C21 C19 C22 112(6) . . ?
C22 C19 C16 110(3) . . ?
C22 C19 C20 107(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 C26 105(4) . . ?
C24 C23 C18 116(2) . . ?
C24 C23 C25 111(5) . . ?
C24 C23 C26 111(2) . . ?
C25 C23 C18 106.9(19) . . ?
C25 C23 C26 107(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 121(4) . . ?
O4 C27 O3 125(3) . . ?
O4 C27 C28 114(3) . . ?
C27 C28 C29 104(4) . . ?
C27 C28 C30 114(2) . . ?
C30 C28 C29 104(5) . . ?
C31 C28 C27 114(4) . . ?
C31 C28 C29 106(3) . . ?
C31 C28 C30 114(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 O6 119(5) . . ?
O5 C32 C33 123(3) . . ?
O6 C32 C33 117(5) . . ?
C32 C33 C36 107(5) . . ?
C34 C33 C32 105(3) . . ?
C34 C33 C35 111(5) . . ?
C34 C33 C36 111(3) . . ?
C35 C33 C32 112(4) . . ?
C35 C33 C36 111(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 115.8(14) . . ?
O7 C37 C42 126.5(16) . . ?
C42 C37 C38 117.2(17) . . ?
O8 C38 C37 114.5(15) . . ?
O8 C38 C39 125.7(17) . . ?
C39 C38 C37 118.8(16) . . ?
C38 C39 C43 117.7(16) . . ?
C40 C39 C38 119.3(17) . . ?
C40 C39 C43 122.4(18) . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122(2) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C47 117.5(18) . . ?
C42 C41 C40 118(2) . . ?
C42 C41 C47 122.4(19) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 120(2) . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C39 106(4) . . ?
C45 C43 C39 110.6(17) . . ?
C45 C43 C44 108(4) . . ?
C46 C43 C39 112(4) . . ?
C46 C43 C44 110(2) . . ?
C46 C43 C45 110(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C49 107(4) . . ?
C48 C47 C41 109(5) . . ?
C48 C47 C49 111(3) . . ?
C50 C47 C41 111.9(19) . . ?
C50 C47 C48 112(4) . . ?
C50 C47 C49 107(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 124(6) . . ?
O9 C51 C52 119(3) . . ?
O10 C51 C52 117(4) . . ?
C53 C52 C51 111(3) . . ?
C53 C52 C54 111(2) . . ?
C54 C52 C51 98(5) . . ?
C55 C52 C51 109(3) . . ?
C55 C52 C53 114(5) . . ?
C55 C52 C54 112(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 132(6) . . ?
O11 C56 C57 112(4) . . ?
O12 C56 C57 116(4) . . ?
C58 C57 C56 101(5) . . ?
C59 C57 C56 113(4) . . ?
C59 C57 C58 109(4) . . ?
C59 C57 C60 114(6) . . ?
C60 C57 C56 114(4) . . ?
C60 C57 C58 105(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.668
####################################################################### 
# 
# 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_p3_b
_database_code_depnum_ccdc_archive 'CCDC 1481098'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H106 Co3 N2 O12'
_chemical_formula_sum            'C60 H106 Co3 N2 O12'
_chemical_formula_weight         1224.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co3 N2 O12 C60 H106'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0010 0.0010 '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 0.2750 0.5010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0040 0.0030 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.472(3)
_cell_length_b                   12.763(3)
_cell_length_c                   23.102(2)
_cell_angle_alpha                84.771(12)
_cell_angle_beta                 81.525(15)
_cell_angle_gamma                81.41(2)
_cell_volume                     3012.4(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      16.8610
_cell_measurement_theta_min      1.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.382
_diffrn_reflns_Laue_measured_fraction_max 0.382
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14705
_diffrn_reflns_point_group_measured_fraction_full 0.382
_diffrn_reflns_point_group_measured_fraction_max 0.382
_diffrn_reflns_theta_full        20.810
_diffrn_reflns_theta_max         20.810
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.382
_diffrn_measured_fraction_theta_max 0.382
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  11.00   1.00   60.00    --   18.53  81.00 151.00   36
  2  ω     -4.00  69.00   1.00   60.00    --   18.53 -97.00-143.00   73
  3  ω    -25.00  14.00   1.00   60.00    --   18.53  77.00 -30.00   39
  4  ω     60.00 112.00   1.00   60.00    --   18.53 178.00 -90.00   52
  5  ω    -48.00  31.00   1.00   60.00    --   18.53  26.00  -7.00   79
  6  ω    -15.00  62.00   1.00   60.00    --   18.53 -67.00  23.00   77
  7  ω    -28.00  16.00   1.00   60.00    --   18.53  38.00-180.00   44
  8  ω   -114.00 -68.00   1.00   60.00    --  -19.47-178.00 -90.00   46
  9  ω     12.00  40.00   1.00   60.00    --  -19.47-114.00-135.00   28
 10  ω    -33.00  13.00   1.00   60.00    --  -19.47  26.00  -7.00   46
 11  ω     -8.00  20.00   1.00   60.00    --  -19.47  19.00-180.00   28
 12  ω    -49.00 -19.00   1.00   60.00    --  -19.47  19.00-180.00   30
 13  ω   -112.00 -87.00   1.00   60.00    --  -19.47-145.00  72.00   25
 14  ω    -38.00 -13.00   1.00   60.00    --  -19.47  77.00 -30.00   25
 15  ω     -1.00  26.00   1.00   60.00    --  -19.47 -39.00  12.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0565755000
_diffrn_orient_matrix_UB_12      0.0208848000
_diffrn_orient_matrix_UB_13      0.0044841000
_diffrn_orient_matrix_UB_21      0.0203078000
_diffrn_orient_matrix_UB_22      0.0032182000
_diffrn_orient_matrix_UB_23      -0.0307108000
_diffrn_orient_matrix_UB_31      -0.0341603000
_diffrn_orient_matrix_UB_32      0.0522310000
_diffrn_orient_matrix_UB_33      -0.0022738000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1377
_reflns_number_total             2410
_reflns_odcompleteness_completeness 38.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     663
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.1064
_refine_ls_restrained_S_all      0.917
_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)+(0.1880P)²+39.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.3361
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B), C9(H9A,H9B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C40(H40), C42(H42)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co1 Co 0.3502(9) 0.3249(4) 0.87200(15) 0.063(5) Uani 1 1 d . U . . .
Co2 Co 0.4920(8) 0.3561(4) 0.73607(14) 0.059(5) Uani 1 1 d . U . . .
Co3 Co 0.6428(9) 0.2751(4) 0.59972(15) 0.055(5) Uani 1 1 d . U . A 1
O1 O 0.286(4) 0.1861(18) 0.8923(7) 0.064(7) Uani 1 1 d . U . . .
O2 O 0.402(4) 0.2480(19) 0.7938(7) 0.060(6) Uani 1 1 d . U . . .
O3 O 0.187(4) 0.4202(19) 0.8426(8) 0.067(7) Uani 1 1 d . U . . .
O4 O 0.367(5) 0.464(2) 0.7928(10) 0.087(8) Uani 1 1 d . U . . .
O5 O 0.531(5) 0.310(2) 0.8820(8) 0.077(7) Uani 1 1 d . U . . .
O6 O 0.629(4) 0.356(2) 0.7915(7) 0.073(7) Uani 1 1 d . U . . .
O7 O 0.625(3) 0.2413(17) 0.6923(6) 0.059(7) Uani 1 1 d . U . . .
O8 O 0.752(3) 0.1391(16) 0.6050(6) 0.049(10) Uani 1 1 d . U . . .
O9 O 0.348(5) 0.338(2) 0.6806(8) 0.070(7) Uani 1 1 d . U . . .
O10 O 0.462(6) 0.258(3) 0.6008(9) 0.079(7) Uani 1 1 d . U . . .
O11 O 0.566(4) 0.4744(18) 0.6858(8) 0.065(7) Uani 1 1 d . U . . .
O12 O 0.678(4) 0.4083(18) 0.6057(7) 0.069(8) Uani 1 1 d . U . . .
N1 N 0.289(5) 0.384(3) 0.9581(11) 0.069(8) Uani 1 1 d . U . . .
N2 N 0.680(5) 0.293(3) 0.5050(10) 0.062(9) Uani 1 1 d . U . A 1
C1 C 0.158(7) 0.343(3) 0.9779(13) 0.071(10) Uani 1 1 d . U . . .
H1A H 0.0974 0.3741 0.9498 0.085 Uiso 1 1 calc R . . . .
H1B H 0.1711 0.2653 0.9755 0.085 Uiso 1 1 calc R . . . .
C2 C 0.093(6) 0.367(4) 1.0383(11) 0.078(15) Uani 1 1 d . U . . .
H2A H 0.0540 0.3053 1.0570 0.116 Uiso 1 1 calc GR . . . .
H2B H 0.0255 0.4285 1.0359 0.116 Uiso 1 1 calc GR . . . .
H2C H 0.1583 0.3829 1.0615 0.116 Uiso 1 1 calc GR . . . .
C3 C 0.375(6) 0.344(3) 0.9977(11) 0.072(10) Uani 1 1 d . U . . .
H3A H 0.3353 0.3668 1.0369 0.086 Uiso 1 1 calc R . . . .
H3B H 0.4551 0.3775 0.9865 0.086 Uiso 1 1 calc R . . . .
C4 C 0.415(6) 0.227(3) 1.0040(14) 0.077(19) Uani 1 1 d . U . . .
H4A H 0.4032 0.1954 0.9685 0.116 Uiso 1 1 calc GR . . . .
H4B H 0.3621 0.1965 1.0380 0.116 Uiso 1 1 calc GR . . . .
H4C H 0.5074 0.2126 1.0097 0.116 Uiso 1 1 calc GR . . . .
C5 C 0.248(7) 0.495(3) 0.9553(13) 0.068(10) Uani 1 1 d . U . . .
H5A H 0.2176 0.5196 0.9951 0.082 Uiso 1 1 calc R . . . .
H5B H 0.1764 0.5144 0.9312 0.082 Uiso 1 1 calc R . . . .
C6 C 0.380(7) 0.553(3) 0.9244(16) 0.084(13) Uani 1 1 d . U . . .
H6A H 0.4225 0.5154 0.8898 0.126 Uiso 1 1 calc GR . . . .
H6B H 0.4418 0.5483 0.9529 0.126 Uiso 1 1 calc GR . . . .
H6C H 0.3527 0.6274 0.9125 0.126 Uiso 1 1 calc GR . . . .
C7 C 0.796(7) 0.339(3) 0.4876(14) 0.073(10) Uani 1 1 d . U . A 1
H7A H 0.7781 0.4142 0.4976 0.088 Uiso 1 1 calc R . . A 1
H7B H 0.8164 0.3394 0.4443 0.088 Uiso 1 1 calc R . . A 1
C8 C 0.911(6) 0.290(3) 0.5127(11) 0.072(12) Uani 1 1 d . U . A 1
H8A H 0.9458 0.2231 0.4943 0.109 Uiso 1 1 calc GR . . A 1
H8B H 0.8886 0.2747 0.5550 0.109 Uiso 1 1 calc GR . . A 1
H8C H 0.9777 0.3377 0.5057 0.109 Uiso 1 1 calc GR . . A 1
C9 C 0.589(5) 0.371(3) 0.4839(9) 0.063(11) Uani 1 1 d . U . A 1
H9A H 0.5955 0.4365 0.5024 0.076 Uiso 1 1 calc R . . A 1
H9B H 0.5023 0.3504 0.4996 0.076 Uiso 1 1 calc R . . A 1
C10 C 0.587(8) 0.401(5) 0.4197(12) 0.14(4) Uani 1 1 d . U . A 1
H10A H 0.5592 0.3439 0.4012 0.215 Uiso 1 1 calc GR . . A 1
H10B H 0.6744 0.4133 0.4012 0.215 Uiso 1 1 calc GR . . A 1
H10C H 0.5258 0.4665 0.4147 0.215 Uiso 1 1 calc GR . . A 1
C11 C 0.710(7) 0.194(3) 0.4835(12) 0.063(11) Uani 1 1 d . U . A 1
H11A H 0.7789 0.1517 0.5045 0.075 Uiso 1 1 calc R . . A 1
H11B H 0.7464 0.2017 0.4415 0.075 Uiso 1 1 calc R . . A 1
C12 C 0.564(7) 0.115(3) 0.4910(15) 0.090(13) Uani 1 1 d . U . A 1
H12A H 0.4936 0.1576 0.4719 0.135 Uiso 1 1 calc GR . . A 1
H12B H 0.5327 0.1006 0.5326 0.135 Uiso 1 1 calc GR . . A 1
H12C H 0.5909 0.0483 0.4722 0.135 Uiso 1 1 calc GR . . A 1
C13 C 0.300(5) 0.119(3) 0.8524(11) 0.054(10) Uani 1 1 d . U . . .
C14 C 0.376(6) 0.158(3) 0.7964(11) 0.056(10) Uani 1 1 d . U . . .
C15 C 0.391(6) 0.090(3) 0.7472(11) 0.071(13) Uani 1 1 d . U . . .
H15 H 0.4207 0.1172 0.7086 0.085 Uiso 1 1 calc R . . . .
C16 C 0.363(7) -0.006(3) 0.7562(12) 0.079(11) Uani 1 1 d . U . . .
C17 C 0.295(6) -0.043(3) 0.8107(10) 0.069(11) Uani 1 1 d . U . . .
H17 H 0.2602 -0.1088 0.8143 0.083 Uiso 1 1 calc R . . . .
C18 C 0.280(6) 0.021(3) 0.8599(11) 0.061(10) Uani 1 1 d . U . . .
C19 C 0.382(8) -0.083(4) 0.7059(14) 0.080(12) Uani 1 1 d . U . . .
C20 C 0.466(7) -0.035(3) 0.6514(12) 0.079(13) Uani 1 1 d . U . . .
H20A H 0.4384 0.0415 0.6464 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.4546 -0.0686 0.6163 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.5581 -0.0485 0.6572 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.257(8) -0.093(4) 0.6889(13) 0.082(13) Uani 1 1 d . U . . .
H21A H 0.2061 -0.1306 0.7208 0.123 Uiso 1 1 calc GR . . . .
H21B H 0.2708 -0.1322 0.6536 0.123 Uiso 1 1 calc GR . . . .
H21C H 0.2103 -0.0217 0.6807 0.123 Uiso 1 1 calc GR . . . .
C22 C 0.458(6) -0.188(3) 0.7253(15) 0.082(14) Uani 1 1 d . U . . .
H22A H 0.5449 -0.1769 0.7315 0.123 Uiso 1 1 calc GR . . . .
H22B H 0.4648 -0.2382 0.6948 0.123 Uiso 1 1 calc GR . . . .
H22C H 0.4118 -0.2172 0.7619 0.123 Uiso 1 1 calc GR . . . .
C23 C 0.196(7) -0.023(3) 0.9186(12) 0.072(10) Uani 1 1 d . U . . .
C24 C 0.153(6) -0.137(3) 0.9154(12) 0.078(11) Uani 1 1 d . U . . .
H24A H 0.1468 -0.1484 0.8746 0.117 Uiso 1 1 calc GR . . . .
H24B H 0.0678 -0.1406 0.9392 0.117 Uiso 1 1 calc GR . . . .
H24C H 0.2178 -0.1921 0.9305 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.067(6) 0.054(3) 0.9296(12) 0.077(12) Uani 1 1 d . U . . .
H25A H 0.0812 0.1252 0.9132 0.116 Uiso 1 1 calc GR . . . .
H25B H 0.0383 0.0549 0.9719 0.116 Uiso 1 1 calc GR . . . .
H25C H 0.0001 0.0293 0.9106 0.116 Uiso 1 1 calc GR . . . .
C26 C 0.282(6) -0.018(3) 0.9688(12) 0.085(11) Uani 1 1 d . U . . .
H26A H 0.3620 -0.0685 0.9624 0.128 Uiso 1 1 calc GR . . . .
H26B H 0.2330 -0.0358 1.0070 0.128 Uiso 1 1 calc GR . . . .
H26C H 0.3048 0.0541 0.9681 0.128 Uiso 1 1 calc GR . . . .
C27 C 0.241(6) 0.483(3) 0.8041(12) 0.065(9) Uani 1 1 d . U . . .
C28 C 0.186(8) 0.584(4) 0.7771(15) 0.078(10) Uani 1 1 d . U . . .
C29 C 0.042(9) 0.554(4) 0.779(2) 0.106(12) Uani 1 1 d . U . B 1
H29A H 0.0389 0.5128 0.7457 0.159 Uiso 1 1 calc GR . . B 1
H29B H -0.0209 0.6193 0.7772 0.159 Uiso 1 1 calc GR . . B 1
H29C H 0.0185 0.5119 0.8158 0.159 Uiso 1 1 calc GR . . B 1
C30 C 0.229(7) 0.604(3) 0.7147(12) 0.075(13) Uani 1 1 d . U . C 1
H30A H 0.3242 0.5992 0.7079 0.113 Uiso 1 1 calc GR . . C 1
H30B H 0.1905 0.6755 0.7014 0.113 Uiso 1 1 calc GR . . C 1
H30C H 0.2012 0.5514 0.6928 0.113 Uiso 1 1 calc GR . . C 1
C31 C 0.156(7) 0.666(3) 0.8127(14) 0.082(13) Uani 1 1 d . U . D 1
H31A H 0.1049 0.6429 0.8494 0.123 Uiso 1 1 calc GR . . D 1
H31B H 0.1052 0.7259 0.7931 0.123 Uiso 1 1 calc GR . . D 1
H31C H 0.2367 0.6878 0.8213 0.123 Uiso 1 1 calc GR . . D 1
C32 C 0.638(8) 0.322(4) 0.8473(14) 0.073(8) Uani 1 1 d . U . . .
C33 C 0.772(8) 0.341(4) 0.8659(14) 0.075(8) Uani 1 1 d . U . . .
C34 C 0.774(7) 0.453(3) 0.8730(13) 0.084(10) Uani 1 1 d . U . . .
H34A H 0.7787 0.4923 0.8345 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.8508 0.4604 0.8913 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.6950 0.4812 0.8980 0.127 Uiso 1 1 calc GR . . . .
C35 C 0.889(7) 0.293(3) 0.8231(15) 0.085(11) Uani 1 1 d . U . . .
H35A H 0.8665 0.2317 0.8063 0.127 Uiso 1 1 calc GR . . . .
H35B H 0.9641 0.2707 0.8444 0.127 Uiso 1 1 calc GR . . . .
H35C H 0.9111 0.3468 0.7916 0.127 Uiso 1 1 calc GR . . . .
C36 C 0.768(7) 0.270(3) 0.9269(12) 0.080(11) Uani 1 1 d . U . . .
H36A H 0.6811 0.2836 0.9493 0.120 Uiso 1 1 calc GR . . . .
H36B H 0.8326 0.2895 0.9494 0.120 Uiso 1 1 calc GR . . . .
H36C H 0.7887 0.1951 0.9193 0.120 Uiso 1 1 calc GR . . . .
C37 C 0.684(6) 0.150(3) 0.7063(11) 0.062(8) Uiso 1 1 d . U . . .
C38 C 0.769(5) 0.094(2) 0.6584(10) 0.049(7) Uiso 1 1 d . U . . .
C39 C 0.820(6) -0.012(3) 0.6700(10) 0.07(2) Uani 1 1 d . U . . .
C40 C 0.823(6) -0.052(2) 0.7269(10) 0.05(3) Uani 1 1 d . U . . .
H40 H 0.8833 -0.1121 0.7361 0.064 Uiso 1 1 calc R . . . .
C41 C 0.733(5) -0.001(3) 0.7730(9) 0.06(2) Uani 1 1 d . U . . .
C42 C 0.696(5) 0.108(3) 0.7659(10) 0.053(7) Uiso 1 1 d . U . . .
H42 H 0.6790 0.1513 0.7981 0.063 Uiso 1 1 calc R . . . .
C43 C 0.905(7) -0.073(3) 0.6157(12) 0.07(2) Uani 1 1 d . U . . .
C44 C 0.801(7) -0.089(3) 0.5734(12) 0.09(2) Uani 1 1 d . U . . .
H44A H 0.7234 -0.1121 0.5972 0.131 Uiso 1 1 calc GR . . . .
H44B H 0.8401 -0.1433 0.5460 0.131 Uiso 1 1 calc GR . . . .
H44C H 0.7767 -0.0218 0.5512 0.131 Uiso 1 1 calc GR . . . .
C45 C 0.973(7) -0.177(3) 0.6383(11) 0.08(2) Uani 1 1 d . U . . .
H45A H 1.0384 -0.1639 0.6621 0.113 Uiso 1 1 calc GR . . . .
H45B H 1.0159 -0.2180 0.6053 0.113 Uiso 1 1 calc GR . . . .
H45C H 0.9092 -0.2171 0.6625 0.113 Uiso 1 1 calc GR . . . .
C46 C 1.008(6) -0.005(3) 0.5852(11) 0.07(2) Uani 1 1 d . U . . .
H46A H 0.9640 0.0651 0.5728 0.103 Uiso 1 1 calc GR . . . .
H46B H 1.0559 -0.0394 0.5507 0.103 Uiso 1 1 calc GR . . . .
H46C H 1.0681 0.0031 0.6125 0.103 Uiso 1 1 calc GR . . . .
C47 C 0.731(7) -0.061(3) 0.8343(11) 0.07(2) Uani 1 1 d . U . . .
C48 C 0.879(7) -0.087(4) 0.8514(12) 0.08(2) Uani 1 1 d . U . . .
H48A H 0.8759 -0.1168 0.8921 0.122 Uiso 1 1 calc GR . . . .
H48B H 0.9179 -0.0211 0.8471 0.122 Uiso 1 1 calc GR . . . .
H48C H 0.9311 -0.1381 0.8252 0.122 Uiso 1 1 calc GR . . . .
C49 C 0.678(7) -0.161(3) 0.8304(11) 0.08(2) Uani 1 1 d . U . . .
H49A H 0.7046 -0.2127 0.8620 0.117 Uiso 1 1 calc GR . . . .
H49B H 0.7130 -0.1899 0.7924 0.117 Uiso 1 1 calc GR . . . .
H49C H 0.5831 -0.1473 0.8340 0.117 Uiso 1 1 calc GR . . . .
C50 C 0.642(7) 0.004(3) 0.8799(10) 0.07(2) Uani 1 1 d . U . . .
H50A H 0.6734 0.0723 0.8804 0.100 Uiso 1 1 calc GR . . . .
H50B H 0.6436 -0.0345 0.9186 0.100 Uiso 1 1 calc GR . . . .
H50C H 0.5532 0.0155 0.8701 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.351(8) 0.295(4) 0.6336(15) 0.071(8) Uani 1 1 d . U . . .
C52 C 0.205(8) 0.279(4) 0.6176(14) 0.078(8) Uani 1 1 d . U . . .
C53 C 0.231(8) 0.195(3) 0.5737(14) 0.087(11) Uani 1 1 d . U . . .
H53A H 0.2954 0.2157 0.5410 0.131 Uiso 1 1 calc GR . . . .
H53B H 0.1496 0.1892 0.5588 0.131 Uiso 1 1 calc GR . . . .
H53C H 0.2643 0.1270 0.5926 0.131 Uiso 1 1 calc GR . . . .
C54 C 0.177(8) 0.391(3) 0.5877(12) 0.080(11) Uani 1 1 d . U . . .
H54A H 0.1398 0.4414 0.6175 0.120 Uiso 1 1 calc GR . . . .
H54B H 0.1141 0.3909 0.5601 0.120 Uiso 1 1 calc GR . . . .
H54C H 0.2577 0.4130 0.5664 0.120 Uiso 1 1 calc GR . . . .
C55 C 0.114(8) 0.257(4) 0.6711(14) 0.095(11) Uani 1 1 d . U . . .
H55A H 0.1615 0.2134 0.7003 0.142 Uiso 1 1 calc GR . . . .
H55B H 0.0466 0.2182 0.6611 0.142 Uiso 1 1 calc GR . . . .
H55C H 0.0724 0.3239 0.6872 0.142 Uiso 1 1 calc GR . . . .
C56 C 0.660(8) 0.472(4) 0.6456(15) 0.067(8) Uani 1 1 d . U . . .
C57 C 0.748(9) 0.555(4) 0.6498(17) 0.091(9) Uani 1 1 d . U . . .
C58 C 0.723(9) 0.643(5) 0.600(2) 0.123(13) Uani 1 1 d . U . E 1
H58A H 0.7029 0.6113 0.5662 0.185 Uiso 1 1 calc GR . . E 1
H58B H 0.8015 0.6778 0.5887 0.185 Uiso 1 1 calc GR . . E 1
H58C H 0.6499 0.6956 0.6143 0.185 Uiso 1 1 calc GR . . E 1
C59 C 0.883(9) 0.518(4) 0.6369(19) 0.131(12) Uani 1 1 d . U . F 1
H59A H 0.9206 0.5018 0.6735 0.196 Uiso 1 1 calc GR . . F 1
H59B H 0.9260 0.5736 0.6129 0.196 Uiso 1 1 calc GR . . F 1
H59C H 0.8948 0.4542 0.6152 0.196 Uiso 1 1 calc GR . . F 1
C60 C 0.711(9) 0.613(3) 0.7041(15) 0.107(13) Uani 1 1 d . U . G 1
H60A H 0.6904 0.6893 0.6934 0.161 Uiso 1 1 calc GR . . G 1
H60B H 0.7838 0.6017 0.7273 0.161 Uiso 1 1 calc GR . . G 1
H60C H 0.6346 0.5872 0.7274 0.161 Uiso 1 1 calc GR . . G 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.98(4) . ?
Co1 O2 2.097(19) . ?
Co1 O3 2.11(3) . ?
Co1 O5 1.92(5) . ?
Co1 N1 2.16(3) . ?
Co2 O2 2.06(3) . ?
Co2 O4 2.15(2) . ?
Co2 O6 2.06(4) . ?
Co2 O7 2.090(16) . ?
Co2 O9 2.17(5) . ?
Co2 O11 2.00(3) . ?
Co3 O7 2.128(15) . ?
Co3 O8 1.938(15) . ?
Co3 O10 1.94(7) . ?
Co3 O12 1.82(4) . ?
Co3 N2 2.16(2) . ?
O1 C13 1.30(4) . ?
O2 C14 1.21(6) . ?
O3 C27 1.27(5) . ?
O4 C27 1.30(7) . ?
O5 C32 1.30(8) . ?
O6 C32 1.33(4) . ?
O7 C37 1.27(3) . ?
O8 C38 1.34(3) . ?
O9 C51 1.26(6) . ?
O10 C51 1.33(6) . ?
O11 C56 1.25(6) . ?
O12 C56 1.26(5) . ?
N1 C1 1.53(10) . ?
N1 C3 1.39(6) . ?
N1 C5 1.43(4) . ?
N2 C7 1.42(11) . ?
N2 C9 1.38(4) . ?
N2 C11 1.37(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.49(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.48(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.69(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.45(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.50(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.93(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.50(5) . ?
C13 C18 1.28(6) . ?
C14 C15 1.47(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.30(7) . ?
C16 C17 1.43(5) . ?
C16 C19 1.56(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.44(5) . ?
C18 C23 1.61(6) . ?
C19 C20 1.56(7) . ?
C19 C21 1.44(14) . ?
C19 C22 1.52(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.60(8) . ?
C23 C25 1.54(5) . ?
C23 C26 1.59(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.46(4) . ?
C28 C29 1.61(14) . ?
C28 C30 1.46(4) . ?
C28 C31 1.36(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.58(13) . ?
C33 C34 1.46(8) . ?
C33 C35 1.54(5) . ?
C33 C36 1.60(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.48(3) . ?
C37 C42 1.45(3) . ?
C38 C39 1.40(3) . ?
C39 C40 1.37(3) . ?
C39 C43 1.62(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.44(3) . ?
C41 C42 1.38(3) . ?
C41 C47 1.55(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.61(11) . ?
C43 C45 1.49(3) . ?
C43 C46 1.53(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.64(11) . ?
C47 C49 1.47(10) . ?
C47 C50 1.52(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.67(13) . ?
C52 C53 1.51(6) . ?
C52 C54 1.54(5) . ?
C52 C55 1.48(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.52(13) . ?
C57 C58 1.55(5) . ?
C57 C59 1.41(11) . ?
C57 C60 1.49(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 76.9(11) . . ?
O1 Co1 O3 102.1(16) . . ?
O1 Co1 N1 95.3(14) . . ?
O2 Co1 O3 93.8(10) . . ?
O2 Co1 N1 172.1(15) . . ?
O3 Co1 N1 88.9(12) . . ?
O5 Co1 O1 109.2(13) . . ?
O5 Co1 O2 89.4(14) . . ?
O5 Co1 O3 148.5(16) . . ?
O5 Co1 N1 92.1(18) . . ?
O2 Co2 O4 80.8(11) . . ?
O2 Co2 O6 89.9(13) . . ?
O2 Co2 O7 94.8(9) . . ?
O2 Co2 O9 85.2(15) . . ?
O4 Co2 O9 96.5(15) . . ?
O6 Co2 O4 86.3(14) . . ?
O6 Co2 O7 86.2(11) . . ?
O6 Co2 O9 173.8(10) . . ?
O7 Co2 O4 171.3(10) . . ?
O7 Co2 O9 90.5(12) . . ?
O11 Co2 O2 173.2(7) . . ?
O11 Co2 O4 92.4(11) . . ?
O11 Co2 O6 89.6(15) . . ?
O11 Co2 O7 92.0(10) . . ?
O11 Co2 O9 95.8(14) . . ?
O7 Co3 N2 172.7(9) . . ?
O8 Co3 O7 78.9(6) . . ?
O8 Co3 O10 111.6(16) . . ?
O8 Co3 N2 93.9(7) . . ?
O10 Co3 O7 90.3(13) . . ?
O10 Co3 N2 93.7(19) . . ?
O12 Co3 O7 92.0(11) . . ?
O12 Co3 O8 130.5(18) . . ?
O12 Co3 O10 117.1(14) . . ?
O12 Co3 N2 91.6(14) . . ?
C13 O1 Co1 119(2) . . ?
Co2 O2 Co1 104.5(15) . . ?
C14 O2 Co1 115.0(19) . . ?
C14 O2 Co2 140.5(17) . . ?
C27 O3 Co1 101(3) . . ?
C27 O4 Co2 131(4) . . ?
C32 O5 Co1 135(3) . . ?
C32 O6 Co2 135(5) . . ?
Co2 O7 Co3 111.3(8) . . ?
C37 O7 Co2 135.6(15) . . ?
C37 O7 Co3 112.2(14) . . ?
C38 O8 Co3 118.1(12) . . ?
C51 O9 Co2 135(4) . . ?
C51 O10 Co3 134(5) . . ?
C56 O11 Co2 131(2) . . ?
C56 O12 Co3 136(3) . . ?
C1 N1 Co1 104(4) . . ?
C3 N1 Co1 113(2) . . ?
C3 N1 C1 109(3) . . ?
C3 N1 C5 117(5) . . ?
C5 N1 Co1 112.2(17) . . ?
C5 N1 C1 100(4) . . ?
C7 N2 Co3 110(4) . . ?
C9 N2 Co3 109.7(17) . . ?
C9 N2 C7 101(3) . . ?
C11 N2 Co3 109.2(18) . . ?
C11 N2 C7 104(4) . . ?
C11 N2 C9 123(5) . . ?
N1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 N1 117(6) . . ?
C2 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 107.7 . . ?
N1 C3 H3B 107.7 . . ?
N1 C3 C4 119(5) . . ?
H3A C3 H3B 107.1 . . ?
C4 C3 H3A 107.7 . . ?
C4 C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 110.4 . . ?
N1 C5 H5B 110.4 . . ?
N1 C5 C6 106(4) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 108.1 . . ?
N2 C7 H7B 108.1 . . ?
N2 C7 C8 117(3) . . ?
H7A C7 H7B 107.3 . . ?
C8 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 106.6 . . ?
N2 C9 H9B 106.6 . . ?
N2 C9 C10 123(3) . . ?
H9A C9 H9B 106.6 . . ?
C10 C9 H9A 106.6 . . ?
C10 C9 H9B 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
N2 C11 C12 114(4) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 111(4) . . ?
C18 C13 O1 127(3) . . ?
C18 C13 C14 120(3) . . ?
O2 C14 C13 117(3) . . ?
O2 C14 C15 126(3) . . ?
C15 C14 C13 116(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 122(3) . . ?
C15 C16 C19 122(3) . . ?
C17 C16 C19 115(5) . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 118(5) . . ?
C18 C17 H17 121.1 . . ?
C13 C18 C17 121(3) . . ?
C13 C18 C23 121(3) . . ?
C17 C18 C23 115(4) . . ?
C20 C19 C16 109(5) . . ?
C21 C19 C16 110(4) . . ?
C21 C19 C20 108(4) . . ?
C21 C19 C22 114(7) . . ?
C22 C19 C16 109(4) . . ?
C22 C19 C20 107(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 115(3) . . ?
C25 C23 C18 108(2) . . ?
C25 C23 C24 105(5) . . ?
C25 C23 C26 110(3) . . ?
C26 C23 C18 104(5) . . ?
C26 C23 C24 114(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 O4 116(3) . . ?
O3 C27 C28 129(5) . . ?
O4 C27 C28 113(5) . . ?
C27 C28 C29 96(5) . . ?
C30 C28 C27 116(3) . . ?
C30 C28 C29 104(6) . . ?
C31 C28 C27 116(4) . . ?
C31 C28 C29 98(5) . . ?
C31 C28 C30 120(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 O6 118(6) . . ?
O5 C32 C33 127(4) . . ?
O6 C32 C33 112(6) . . ?
C32 C33 C36 100(6) . . ?
C34 C33 C32 111(4) . . ?
C34 C33 C35 112(6) . . ?
C34 C33 C36 112(4) . . ?
C35 C33 C32 112(5) . . ?
C35 C33 C36 109(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 117(2) . . ?
O7 C37 C42 125(2) . . ?
C42 C37 C38 117(2) . . ?
O8 C38 C37 113(2) . . ?
O8 C38 C39 125(2) . . ?
C39 C38 C37 119(2) . . ?
C38 C39 C43 117(2) . . ?
C40 C39 C38 119(2) . . ?
C40 C39 C43 122(2) . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C47 115(2) . . ?
C42 C41 C40 118(3) . . ?
C42 C41 C47 122(2) . . ?
C37 C42 H42 122.1 . . ?
C41 C42 C37 116(3) . . ?
C41 C42 H42 122.1 . . ?
C44 C43 C39 105(5) . . ?
C45 C43 C39 109(2) . . ?
C45 C43 C44 112(5) . . ?
C45 C43 C46 109(5) . . ?
C46 C43 C39 109(4) . . ?
C46 C43 C44 112(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 C48 109(5) . . ?
C49 C47 C41 107(5) . . ?
C49 C47 C48 110(3) . . ?
C49 C47 C50 110(6) . . ?
C50 C47 C41 110(2) . . ?
C50 C47 C48 110(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 O10 123(7) . . ?
O9 C51 C52 115(4) . . ?
O10 C51 C52 122(5) . . ?
C53 C52 C51 106(4) . . ?
C53 C52 C54 111(3) . . ?
C54 C52 C51 95(6) . . ?
C55 C52 C51 112(4) . . ?
C55 C52 C53 116(6) . . ?
C55 C52 C54 114(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 O12 123(7) . . ?
O11 C56 C57 113(4) . . ?
O12 C56 C57 124(5) . . ?
C56 C57 C58 107(7) . . ?
C59 C57 C56 114(5) . . ?
C59 C57 C58 103(5) . . ?
C59 C57 C60 115(8) . . ?
C60 C57 C56 113(6) . . ?
C60 C57 C58 103(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.792


