# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2022396'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H56 Co2 N8 O12'
_chemical_formula_sum            'C64 H56 Co2 N8 O12'
_chemical_formula_weight         1247.02
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1300(18)
_cell_length_b                   10.290(2)
_cell_length_c                   17.500(4)
_cell_angle_alpha                90.56(3)
_cell_angle_beta                 91.12(3)
_cell_angle_gamma                108.32(3)
_cell_volume                     1560.2(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.782
_cell_measurement_theta_min      1.164
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.598
_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            pink
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_min         1.164
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.872
_reflns_number_gt                11079
_reflns_number_total             17492
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         17492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.977(19)
 0.023(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C26) = Uanis(C31)
Uanis(C28) = Uanis(C25) = Uanis(C27) = Uanis(C26) = Uanis(C31) = Uanis(C32) =
Uanis(O4) = Uanis(O5)
Uanis(C27) = Uanis(C30)
4. Others
 Sof(O4)=Sof(C25)=Sof(C32)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(N9)=
 Sof(H9A)=1-FVAR(1)
 Sof(N8)=Sof(H8A)=Sof(O5)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(C31)=Sof(C30)=
 Sof(H30)=FVAR(1)
5.a Riding coordinates:
 N8(H8A)
5.b Ternary CH refined with riding coordinates:
 C43(H43), C57(H57), C62(H62), C33(H33)
5.c Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C61(H61A,H61B), C37(H37A,H37B), C35(H35A,H35B), C34(H34A,
 H34B), C36(H36A,H36B), C60(H60A,H60B), C58(H58A,H58B)
5.d Aromatic/amide H refined with riding coordinates:
 N6(H6), C11(H11), C14(H14), C7(H7), N7(H7A), N5(H5), C12(H12), C17(H17),
 C8(H8), C10(H10), C4(H4), C18(H18), C23(H23), C42(H42), C54(H54), C24(H24),
 C1(H1), C55(H55), C20(H20), C69(H69), C9(H9), C46(H46), C51(H51), C19(H19),
 C45(H45), C15(H15), C5(H5A), C66(H66), C41(H41), C2(H2), C68(H68), C65(H65),
 C52(H52), C28(H28), C29(H29), C27(H27), C30(H30), N9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.40140(8) 0.58265(6) 0.48255(4) 0.0379(2) Uani 1 1 d . . . . .
Co02 Co 0.60062(8) 0.37903(7) 0.60024(5) 0.0384(2) Uani 1 1 d . . . . .
O7 O 0.4781(5) 0.4730(4) 0.6578(3) 0.0450(10) Uani 1 1 d . . . . .
O13 O 0.2797(6) -0.2750(5) 0.4391(3) 0.0459(11) Uani 1 1 d . . . . .
O6 O 0.3700(6) 0.6101(5) 0.5953(3) 0.0439(11) Uani 1 1 d . . . . .
O12 O 0.3811(5) -0.3919(5) 0.3621(3) 0.0450(10) Uani 1 1 d . . . . .
O9 O 0.6580(6) 0.3124(5) 0.4961(3) 0.0482(12) Uani 1 1 d . . . . .
O8 O 0.5381(5) 0.4608(5) 0.4705(3) 0.0472(11) Uani 1 1 d . . . . .
O10 O 0.7144(8) 0.1532(7) 0.1161(3) 0.0707(16) Uani 1 1 d . . . . .
N1 N 1.3957(7) 1.1977(5) 0.5985(4) 0.0400(13) Uani 1 1 d . . . . .
O2 O -0.3115(6) 1.2631(5) 0.6641(3) 0.0456(11) Uani 1 1 d . . . . .
O11 O 0.2297(8) 0.1448(8) 0.1295(3) 0.0763(19) Uani 1 1 d . . . . .
C21 C 0.4072(8) 0.5597(6) 0.6547(4) 0.0383(14) Uani 1 1 d . . . . .
O3 O -0.1989(7) 0.7139(5) 0.8607(3) 0.0601(13) Uani 1 1 d . . . . .
N4 N -0.3955(7) -0.2369(6) 0.4845(3) 0.0400(13) Uani 1 1 d . . . . .
N6 N 0.5729(8) 0.2867(7) 0.0765(3) 0.0554(15) Uani 1 1 d . . . . .
H6 H 0.5423 0.3555 0.0875 0.066 Uiso 1 1 calc R U . . .
N3 N 0.2067(7) 0.4025(6) 0.4776(3) 0.0403(13) Uani 1 1 d . . . . .
N2 N 0.7873(7) 0.5657(6) 0.6032(3) 0.0405(13) Uani 1 1 d . . . . .
C3 C -0.0353(8) 0.1500(7) 0.4769(4) 0.0371(15) Uani 1 1 d . . . . .
C11 C 0.8828(9) 0.6058(8) 0.5440(4) 0.0453(16) Uani 1 1 d . . . . .
H11 H 0.8665 0.5482 0.5012 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9309(8) 0.7783(7) 0.6663(4) 0.0432(17) Uani 1 1 d . . . . .
H14 H 0.9438 0.8356 0.7090 0.052 Uiso 1 1 calc R U . . .
C50 C 0.6133(8) 0.3446(7) 0.3650(4) 0.0448(16) Uani 1 1 d . . . . .
C7 C -0.1882(8) -0.0788(7) 0.4184(4) 0.0458(17) Uani 1 1 d . . . . .
H7 H -0.1282 -0.0601 0.3751 0.055 Uiso 1 1 calc R U . . .
C70 C 0.3196(8) -0.2975(7) 0.3731(4) 0.0426(14) Uani 1 1 d . . . . .
N7 N -0.1125(8) 0.8595(6) 0.9631(3) 0.0557(15) Uani 1 1 d . . . . .
H7A H -0.0709 0.9432 0.9779 0.067 Uiso 1 1 calc R U . . .
C67 C 0.3062(8) -0.2096(7) 0.3071(3) 0.0453(14) Uani 1 1 d . . . . .
N5 N 0.3485(8) 0.0323(7) 0.0529(3) 0.0589(16) Uani 1 1 d . . . . .
H5 H 0.3714 -0.0419 0.0461 0.071 Uiso 1 1 calc R U . . .
C12 C 1.0012(8) 0.7252(7) 0.5432(4) 0.0418(15) Uani 1 1 d . . . . .
H12 H 1.0650 0.7460 0.5013 0.050 Uiso 1 1 calc R U . . .
C6 C -0.1602(8) 0.0168(7) 0.4773(4) 0.0375(15) Uani 1 1 d . . . . .
C16 C 1.1534(9) 0.9468(7) 0.6039(4) 0.0380(15) Uani 1 1 d . . . . .
O1 O -0.0811(7) 1.3929(6) 0.7075(4) 0.0793(19) Uani 1 1 d . . . . .
C22 C 0.3608(10) 0.6028(8) 0.7312(4) 0.0462(17) Uani 1 1 d . . . . .
C17 C 1.2859(9) 0.9615(8) 0.5622(5) 0.057(2) Uani 1 1 d . . . . .
H17 H 1.2973 0.8868 0.5356 0.068 Uiso 1 1 calc R U . . .
O4 O 0.3550(11) 0.7665(9) 1.0040(4) 0.0505(14) Uani 0.637(9) 1 d . . P A 1
C13 C 1.0271(8) 0.8165(6) 0.6050(4) 0.0349(14) Uani 1 1 d . . . . .
C8 C -0.3043(9) -0.2013(7) 0.4235(4) 0.0449(16) Uani 1 1 d . . . . .
H8 H -0.3209 -0.2631 0.3826 0.054 Uiso 1 1 calc R U . . .
C64 C 0.2967(9) -0.0448(8) 0.1833(4) 0.0521(16) Uani 1 1 d . . . . .
C43 C -0.1295(11) 0.7502(8) 1.0180(4) 0.061(2) Uani 1 1 d . . . . .
H43 H -0.2062 0.6673 0.9970 0.073 Uiso 1 1 calc R U . . .
C10 C -0.2509(10) -0.0202(8) 0.5415(4) 0.054(2) Uani 1 1 d . . . . .
H10 H -0.2346 0.0390 0.5835 0.065 Uiso 1 1 calc R U . . .
C4 C -0.0288(9) 0.2548(7) 0.5289(4) 0.0455(17) Uani 1 1 d . . . . .
H4 H -0.1067 0.2438 0.5640 0.055 Uiso 1 1 calc R U . . .
C18 C 1.4009(9) 1.0873(8) 0.5601(5) 0.055(2) Uani 1 1 d . . . . .
H18 H 1.4861 1.0947 0.5302 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4349(10) 0.5797(7) 0.7980(4) 0.0501(17) Uani 1 1 d . . . . .
H23 H 0.5124 0.5391 0.7946 0.060 Uiso 1 1 calc R U . . .
C42 C -0.2918(9) 1.0415(7) 0.7449(4) 0.0466(16) Uani 1 1 d . . . . .
H42 H -0.3759 1.0300 0.7116 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6940(12) 0.2169(10) 0.2679(5) 0.070(3) Uani 1 1 d . . . . .
H54 H 0.7427 0.1537 0.2538 0.085 Uiso 1 1 calc R U . . .
C24 C 0.3951(11) 0.6161(9) 0.8692(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.4342 0.5884 0.9135 0.072 Uiso 1 1 calc R U . A 1
C57 C 0.5456(10) 0.2276(8) -0.0010(4) 0.0571(19) Uani 1 1 d . . . . .
H57 H 0.6160 0.1742 -0.0089 0.068 Uiso 1 1 calc R U . . .
C1 C 0.1954(9) 0.3058(8) 0.4250(5) 0.058(2) Uani 1 1 d . . . . .
H1 H 0.2693 0.3236 0.3873 0.070 Uiso 1 1 calc R U . . .
C55 C 0.6839(12) 0.2467(10) 0.3444(5) 0.066(3) Uani 1 1 d . . . . .
H55 H 0.7234 0.2025 0.3818 0.080 Uiso 1 1 calc R U . . .
C20 C 1.2718(9) 1.1832(7) 0.6409(4) 0.0450(16) Uani 1 1 d . . . . .
H20 H 1.2667 1.2589 0.6688 0.054 Uiso 1 1 calc R U . . .
C47 C -0.1765(8) 1.1675(7) 0.7501(4) 0.0473(15) Uani 1 1 d . . . . .
C69 C 0.2359(11) -0.0234(9) 0.2537(5) 0.064(2) Uani 1 1 d . . . . .
H69 H 0.1915 0.0460 0.2591 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3784(10) 0.1301(9) -0.0093(4) 0.061(2) Uani 1 1 d . . . . .
H62 H 0.3074 0.1841 -0.0055 0.073 Uiso 1 1 calc R U . . .
C9 C -0.3650(10) -0.1455(8) 0.5422(4) 0.0514(19) Uani 1 1 d . . . . .
H9 H -0.4244 -0.1677 0.5856 0.062 Uiso 1 1 calc R U . . .
C46 C -0.0472(9) 1.0765(8) 0.8491(4) 0.0535(17) Uani 1 1 d . . . . .
H46 H 0.0341 1.0888 0.8841 0.064 Uiso 1 1 calc R U . . .
C51 C 0.5498(9) 0.4054(7) 0.3085(4) 0.0493(17) Uani 1 1 d . . . . .
H51 H 0.5007 0.4688 0.3216 0.059 Uiso 1 1 calc R U . . .
C19 C 1.1497(8) 1.0620(7) 0.6461(4) 0.0431(15) Uani 1 1 d . . . . .
H19 H 1.0668 1.0576 0.6771 0.052 Uiso 1 1 calc R U . . .
C49 C 0.6029(8) 0.3744(7) 0.4479(4) 0.0415(16) Uani 1 1 d . . . . .
C45 C -0.0538(9) 1.1850(8) 0.8026(4) 0.0512(16) Uani 1 1 d . . . . .
H45 H 0.0237 1.2690 0.8067 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8135(10) 0.6521(9) 0.6632(4) 0.0489(18) Uani 1 1 d . . . . .
H15 H 0.7503 0.6270 0.7052 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0949(8) 0.3768(7) 0.5284(4) 0.0454(17) Uani 1 1 d . . . . .
H5A H 0.0992 0.4433 0.5655 0.054 Uiso 1 1 calc R U . . .
N8 N 0.041(3) 0.664(4) 0.9571(19) 0.063(9) Uani 0.363(9) 1 d . . P A 2
H8A H 0.0001 0.6943 0.9195 0.075 Uiso 0.363(9) 1 d R U P A 2
C40 C -0.1622(9) 0.9508(7) 0.8426(4) 0.0503(16) Uani 1 1 d . . . . .
C66 C 0.3673(10) -0.2287(10) 0.2370(4) 0.062(2) Uani 1 1 d . . . . .
H66 H 0.4110 -0.2984 0.2309 0.075 Uiso 1 1 calc R U . . .
C41 C -0.2823(9) 0.9317(7) 0.7893(4) 0.0498(16) Uani 1 1 d . . . . .
H41 H -0.3563 0.8461 0.7831 0.060 Uiso 1 1 calc R U . . .
C2 C 0.0825(11) 0.1820(9) 0.4228(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.0833 0.1178 0.3851 0.068 Uiso 1 1 calc R U . . .
C56 C 0.6438(9) 0.2362(8) 0.1301(4) 0.0533(17) Uani 1 1 d . . . . .
C59 C 0.5488(12) 0.2650(10) -0.1411(4) 0.070(2) Uani 1 1 d . . . . .
H59A H 0.6240 0.2171 -0.1475 0.085 Uiso 1 1 calc R U . . .
H59B H 0.5654 0.3340 -0.1802 0.085 Uiso 1 1 calc R U . . .
C48 C -0.1882(8) 1.2862(6) 0.7047(4) 0.0457(15) Uani 1 1 d . . . . .
C68 C 0.2420(10) -0.1062(8) 0.3157(5) 0.059(2) Uani 1 1 d . . . . .
H68 H 0.2029 -0.0915 0.3626 0.071 Uiso 1 1 calc R U . . .
C63 C 0.2878(10) 0.0496(9) 0.1200(4) 0.0587(19) Uani 1 1 d . . . . .
C61 C 0.3551(11) 0.0588(10) -0.0886(4) 0.066(2) Uani 1 1 d . . . . .
H61A H 0.4250 0.0051 -0.0932 0.079 Uiso 1 1 calc R U . . .
H61B H 0.2503 -0.0030 -0.0940 0.079 Uiso 1 1 calc R U . . .
C37 C -0.1913(11) 0.7898(9) 1.0921(5) 0.066(2) Uani 1 1 d . . . . .
H37A H -0.2882 0.8070 1.0817 0.079 Uiso 1 1 calc R U . . .
H37B H -0.1184 0.8731 1.1134 0.079 Uiso 1 1 calc R U . . .
C53 C 0.6319(9) 0.2804(8) 0.2120(4) 0.0519(17) Uani 1 1 d . . . . .
C33 C 0.0187(12) 0.7176(9) 1.0339(4) 0.063(2) Uani 1 1 d . . . . .
H33 H 0.1043 0.7986 1.0498 0.076 Uiso 1 1 calc R U . A 2
C65 C 0.3631(12) -0.1445(11) 0.1769(4) 0.071(3) Uani 1 1 d . . . . .
H65 H 0.4068 -0.1566 0.1309 0.085 Uiso 1 1 calc R U . . .
C35 C -0.0662(11) 0.6355(9) 1.1645(5) 0.067(2) Uani 1 1 d . . . . .
H35A H 0.0112 0.7119 1.1895 0.080 Uiso 1 1 calc R U . . .
H35B H -0.0871 0.5573 1.1978 0.080 Uiso 1 1 calc R U . . .
C39 C -0.1611(9) 0.8318(8) 0.8893(4) 0.0534(17) Uani 1 1 d . . . . .
C34 C -0.0057(14) 0.6016(10) 1.0893(5) 0.078(3) Uani 1 1 d . . . . .
H34A H 0.0913 0.5838 1.0985 0.094 Uiso 1 1 calc R U . . .
H34B H -0.0787 0.5194 1.0670 0.094 Uiso 1 1 calc R U . . .
C52 C 0.5600(9) 0.3715(8) 0.2333(4) 0.0533(18) Uani 1 1 d . . . . .
H52 H 0.5163 0.4122 0.1958 0.064 Uiso 1 1 calc R U . . .
C36 C -0.2162(13) 0.6728(10) 1.1503(5) 0.079(3) Uani 1 1 d . . . . .
H36A H -0.2970 0.5926 1.1310 0.095 Uiso 1 1 calc R U . . .
H36B H -0.2495 0.7009 1.1982 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3013(17) 0.6901(14) 0.8737(7) 0.0505(14) Uani 0.637(9) 1 d . . P A 1
C60 C 0.3849(12) 0.1626(11) -0.1511(4) 0.073(2) Uani 1 1 d . . . . .
H60A H 0.3096 0.2113 -0.1492 0.088 Uiso 1 1 calc R U . . .
H60B H 0.3743 0.1166 -0.2005 0.088 Uiso 1 1 calc R U . . .
C32 C 0.2563(18) 0.7214(15) 0.9522(6) 0.0505(14) Uani 0.637(9) 1 d . . P A 1
C58 C 0.5717(13) 0.3337(9) -0.0630(5) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.6758 0.3970 -0.0579 0.082 Uiso 1 1 calc R U . . .
H58B H 0.5001 0.3853 -0.0574 0.082 Uiso 1 1 calc R U . . .
C28 C 0.2291(17) 0.7176(14) 0.8082(6) 0.0505(14) Uani 0.637(9) 1 d . . P A 1
H28 H 0.1541 0.7609 0.8119 0.061 Uiso 0.637(9) 1 calc R U P A 1
C29 C 0.2689(19) 0.6804(15) 0.7370(8) 0.051(3) Uani 0.637(9) 1 d . . P A 1
H29 H 0.2311 0.7099 0.6930 0.062 Uiso 0.637(9) 1 calc R U P A 1
O5 O 0.282(2) 0.6912(17) 1.0063(7) 0.0505(14) Uani 0.363(9) 1 d . . P A 2
C27 C 0.156(3) 0.654(2) 0.8070(10) 0.0505(14) Uani 0.363(9) 1 d . . P A 2
H27 H 0.0631 0.6722 0.8103 0.061 Uiso 0.363(9) 1 calc R U P A 2
C26 C 0.241(3) 0.646(2) 0.8722(12) 0.0505(14) Uani 0.363(9) 1 d . . P A 2
C31 C 0.181(3) 0.668(2) 0.9507(11) 0.0505(14) Uani 0.363(9) 1 d . . P A 2
C30 C 0.214(3) 0.632(3) 0.7351(15) 0.0505(14) Uani 0.363(9) 1 d . . P A 2
H30 H 0.1585 0.6361 0.6905 0.061 Uiso 0.363(9) 1 calc R U P A 2
N9 N 0.1022(17) 0.7003(16) 0.9633(8) 0.043(3) Uani 0.637(9) 1 d . . P A 1
H9A H 0.0439 0.6727 0.9233 0.051 Uiso 0.637(9) 1 calc R U P A 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
Co01 O13 2.229(5) 1_565 ?
Co01 O6 2.028(5) . ?
Co01 O12 2.139(5) 1_565 ?
Co01 O8 2.040(5) . ?
Co01 N4 2.173(6) 1_665 ?
Co01 N3 2.127(6) . ?
Co01 C70 2.514(7) 1_565 ?
Co02 O7 1.976(5) . ?
Co02 O9 2.076(5) . ?
Co02 N1 2.187(5) 1_445 ?
Co02 O2 1.977(5) 1_645 ?
Co02 N2 2.129(6) . ?
O7 C21 1.257(8) . ?
O13 Co01 2.229(5) 1_545 ?
O13 C70 1.259(8) . ?
O6 C21 1.255(8) . ?
O12 Co01 2.139(5) 1_545 ?
O12 C70 1.280(8) . ?
O9 C49 1.251(9) . ?
O8 C49 1.277(8) . ?
O10 C56 1.247(9) . ?
N1 Co02 2.187(5) 1_665 ?
N1 C18 1.329(9) . ?
N1 C20 1.334(9) . ?
O2 Co02 1.977(5) 1_465 ?
O2 C48 1.275(8) . ?
O11 C63 1.263(10) . ?
C21 C22 1.515(10) . ?
O3 C39 1.248(9) . ?
N4 Co01 2.173(6) 1_445 ?
N4 C8 1.348(9) . ?
N4 C9 1.337(9) . ?
N6 H6 0.8600 . ?
N6 C57 1.465(9) . ?
N6 C56 1.330(10) . ?
N3 C1 1.327(9) . ?
N3 C5 1.332(9) . ?
N2 C11 1.349(9) . ?
N2 C15 1.338(9) . ?
C3 C6 1.482(8) . ?
C3 C4 1.389(10) . ?
C3 C2 1.409(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.358(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.380(9) . ?
C14 C15 1.400(11) . ?
C50 C55 1.404(11) . ?
C50 C51 1.387(11) . ?
C50 C49 1.491(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(9) . ?
C7 C8 1.373(9) . ?
C70 Co01 2.514(7) 1_545 ?
C70 C67 1.499(10) . ?
N7 H7A 0.8600 . ?
N7 C43 1.459(9) . ?
N7 C39 1.355(10) . ?
C67 C66 1.395(9) . ?
C67 C68 1.375(11) . ?
N5 H5 0.8600 . ?
N5 C62 1.461(10) . ?
N5 C63 1.342(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(9) . ?
C6 C10 1.391(9) . ?
C16 C17 1.393(10) . ?
C16 C13 1.469(9) . ?
C16 C19 1.400(9) . ?
O1 C48 1.219(8) . ?
C22 C23 1.399(11) . ?
C22 C29 1.332(17) . ?
C22 C30 1.47(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(10) . ?
O4 C32 1.243(15) . ?
C8 H8 0.9300 . ?
C64 C69 1.405(10) . ?
C64 C63 1.499(11) . ?
C64 C65 1.351(11) . ?
C43 H43 0.9800 . ?
C43 C37 1.527(11) . ?
C43 C33 1.515(12) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(10) . ?
C18 H18 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.385(10) . ?
C42 H42 0.9300 . ?
C42 C47 1.390(10) . ?
C42 C41 1.402(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.382(11) . ?
C54 C53 1.389(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.316(16) . ?
C24 C26 1.53(3) . ?
C57 H57 0.9800 . ?
C57 C62 1.544(12) . ?
C57 C58 1.514(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(11) . ?
C55 H55 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.392(10) . ?
C47 C45 1.400(10) . ?
C47 C48 1.494(10) . ?
C69 H69 0.9300 . ?
C69 C68 1.397(11) . ?
C62 H62 0.9800 . ?
C62 C61 1.543(10) . ?
C9 H9 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.404(10) . ?
C46 C40 1.388(11) . ?
C51 H51 0.9300 . ?
C51 C52 1.370(10) . ?
C19 H19 0.9300 . ?
C45 H45 0.9300 . ?
C15 H15 0.9300 . ?
C5 H5A 0.9300 . ?
N8 H8A 0.8600 . ?
N8 C33 1.49(3) . ?
N8 C31 1.27(4) . ?
C40 C41 1.391(11) . ?
C40 C39 1.481(10) . ?
C66 H66 0.9300 . ?
C66 C65 1.377(11) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C56 C53 1.515(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.541(14) . ?
C59 C58 1.514(12) . ?
C68 H68 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C60 1.504(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.548(12) . ?
C53 C52 1.356(11) . ?
C33 H33 0.9800 . ?
C33 C34 1.508(12) . ?
C33 N9 1.502(16) . ?
C65 H65 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.516(12) . ?
C35 C36 1.550(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C52 H52 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C25 C32 1.501(16) . ?
C25 C28 1.387(17) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C32 N9 1.37(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.388(17) . ?
C29 H29 0.9300 . ?
O5 C31 1.30(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.38(3) . ?
C27 C30 1.41(3) . ?
C26 C31 1.53(3) . ?
C30 H30 0.9300 . ?
N9 H9A 0.8600 . ?

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
O13 Co01 C70 30.03(19) 1_565 1_565 ?
O6 Co01 O13 96.66(19) . 1_565 ?
O6 Co01 O12 157.1(2) . 1_565 ?
O6 Co01 O8 109.4(2) . . ?
O6 Co01 N4 90.6(2) . 1_665 ?
O6 Co01 N3 91.2(2) . . ?
O6 Co01 C70 126.6(2) . 1_565 ?
O12 Co01 O13 60.41(17) 1_565 1_565 ?
O12 Co01 N4 88.3(2) 1_565 1_665 ?
O12 Co01 C70 30.61(19) 1_565 1_565 ?
O8 Co01 O13 153.42(18) . 1_565 ?
O8 Co01 O12 93.51(19) . 1_565 ?
O8 Co01 N4 90.1(2) . 1_665 ?
O8 Co01 N3 88.2(2) . . ?
O8 Co01 C70 123.5(2) . 1_565 ?
N4 Co01 O13 84.5(2) 1_665 1_565 ?
N4 Co01 C70 83.0(2) 1_665 1_565 ?
N3 Co01 O13 96.6(2) . 1_565 ?
N3 Co01 O12 90.6(2) . 1_565 ?
N3 Co01 N4 177.8(2) . 1_665 ?
N3 Co01 C70 96.9(2) . 1_565 ?
O7 Co02 O9 148.9(2) . . ?
O7 Co02 N1 87.0(2) . 1_445 ?
O7 Co02 O2 113.8(2) . 1_645 ?
O7 Co02 N2 88.5(2) . . ?
O9 Co02 N1 88.0(2) . 1_445 ?
O9 Co02 N2 94.9(2) . . ?
O2 Co02 O9 96.0(2) 1_645 . ?
O2 Co02 N1 83.1(2) 1_645 1_445 ?
O2 Co02 N2 100.5(2) 1_645 . ?
N2 Co02 N1 175.1(3) . 1_445 ?
C21 O7 Co02 145.5(4) . . ?
C70 O13 Co01 87.6(4) . 1_545 ?
C21 O6 Co01 132.9(5) . . ?
C70 O12 Co01 91.1(4) . 1_545 ?
C49 O9 Co02 103.7(4) . . ?
C49 O8 Co01 165.6(5) . . ?
C18 N1 Co02 118.2(5) . 1_665 ?
C18 N1 C20 116.5(6) . . ?
C20 N1 Co02 124.7(5) . 1_665 ?
C48 O2 Co02 133.8(4) . 1_465 ?
O7 C21 C22 115.3(6) . . ?
O6 C21 O7 126.3(6) . . ?
O6 C21 C22 118.4(6) . . ?
C8 N4 Co01 121.8(5) . 1_445 ?
C9 N4 Co01 121.8(5) . 1_445 ?
C9 N4 C8 115.8(6) . . ?
C57 N6 H6 119.3 . . ?
C56 N6 H6 119.3 . . ?
C56 N6 C57 121.4(6) . . ?
C1 N3 Co01 120.7(5) . . ?
C1 N3 C5 116.5(6) . . ?
C5 N3 Co01 122.7(5) . . ?
C11 N2 Co02 122.2(5) . . ?
C15 N2 Co02 121.7(5) . . ?
C15 N2 C11 116.1(6) . . ?
C4 C3 C6 122.1(6) . . ?
C4 C3 C2 114.9(7) . . ?
C2 C3 C6 122.9(6) . . ?
N2 C11 H11 118.0 . . ?
N2 C11 C12 123.9(7) . . ?
C12 C11 H11 118.0 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C55 C50 C49 118.2(7) . . ?
C51 C50 C55 119.4(7) . . ?
C51 C50 C49 122.3(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(6) . . ?
O13 C70 Co01 62.4(4) . 1_545 ?
O13 C70 O12 120.0(6) . . ?
O13 C70 C67 121.3(6) . . ?
O12 C70 Co01 58.3(3) . 1_545 ?
O12 C70 C67 118.6(6) . . ?
C67 C70 Co01 168.0(5) . 1_545 ?
C43 N7 H7A 119.3 . . ?
C39 N7 H7A 119.3 . . ?
C39 N7 C43 121.3(7) . . ?
C66 C67 C70 119.2(6) . . ?
C68 C67 C70 121.1(6) . . ?
C68 C67 C66 119.6(7) . . ?
C62 N5 H5 117.6 . . ?
C63 N5 H5 117.6 . . ?
C63 N5 C62 124.8(7) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(7) . . ?
C13 C12 H12 120.0 . . ?
C7 C6 C3 123.6(6) . . ?
C7 C6 C10 116.6(6) . . ?
C10 C6 C3 119.6(6) . . ?
C17 C16 C13 121.6(6) . . ?
C17 C16 C19 116.1(7) . . ?
C19 C16 C13 122.2(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 C30 120.3(12) . . ?
C29 C22 C21 122.4(9) . . ?
C29 C22 C23 117.6(8) . . ?
C30 C22 C21 118.2(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C14 C13 C12 117.2(6) . . ?
C14 C13 C16 122.4(6) . . ?
C12 C13 C16 120.4(6) . . ?
N4 C8 C7 123.6(6) . . ?
N4 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C69 C64 C63 116.8(7) . . ?
C65 C64 C69 119.2(7) . . ?
C65 C64 C63 123.9(6) . . ?
N7 C43 H43 108.1 . . ?
N7 C43 C37 108.9(6) . . ?
N7 C43 C33 113.4(7) . . ?
C37 C43 H43 108.1 . . ?
C33 C43 H43 108.1 . . ?
C33 C43 C37 110.2(7) . . ?
C6 C10 H10 120.3 . . ?
C9 C10 C6 119.5(7) . . ?
C9 C10 H10 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
N1 C18 C17 123.5(7) . . ?
N1 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.4 . . ?
C47 C42 H42 119.8 . . ?
C47 C42 C41 120.5(7) . . ?
C41 C42 H42 119.8 . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.5(7) . . ?
C53 C54 H54 119.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C26 115.8(10) . . ?
C25 C24 C23 119.4(8) . . ?
C25 C24 H24 120.3 . . ?
N6 C57 H57 108.3 . . ?
N6 C57 C62 109.7(6) . . ?
N6 C57 C58 113.6(7) . . ?
C62 C57 H57 108.3 . . ?
C58 C57 H57 108.3 . . ?
C58 C57 C62 108.6(7) . . ?
N3 C1 H1 117.9 . . ?
N3 C1 C2 124.1(7) . . ?
C2 C1 H1 117.9 . . ?
C50 C55 H55 120.4 . . ?
C54 C55 C50 119.2(8) . . ?
C54 C55 H55 120.4 . . ?
N1 C20 H20 117.9 . . ?
N1 C20 C19 124.3(6) . . ?
C19 C20 H20 117.9 . . ?
C42 C47 C45 119.2(7) . . ?
C42 C47 C48 120.8(6) . . ?
C45 C47 C48 119.9(6) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.1(8) . . ?
C68 C69 H69 120.0 . . ?
N5 C62 C57 109.2(6) . . ?
N5 C62 H62 108.7 . . ?
N5 C62 C61 112.3(7) . . ?
C57 C62 H62 108.7 . . ?
C61 C62 C57 109.3(6) . . ?
C61 C62 H62 108.7 . . ?
N4 C9 C10 124.1(7) . . ?
N4 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C45 C46 H46 120.0 . . ?
C40 C46 H46 120.0 . . ?
C40 C46 C45 119.9(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(7) . . ?
C52 C51 H51 120.2 . . ?
C16 C19 H19 120.4 . . ?
C20 C19 C16 119.1(6) . . ?
C20 C19 H19 120.4 . . ?
O9 C49 O8 119.7(7) . . ?
O9 C49 C50 119.0(6) . . ?
O8 C49 C50 121.3(7) . . ?
C47 C45 C46 120.3(7) . . ?
C47 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N2 C15 C14 123.5(7) . . ?
N2 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
N3 C5 C4 123.4(7) . . ?
N3 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C33 N8 H8A 114.9 . . ?
C31 N8 H8A 117.0 . . ?
C31 N8 C33 109.8(19) . . ?
C46 C40 C41 120.0(7) . . ?
C46 C40 C39 122.6(7) . . ?
C41 C40 C39 117.3(7) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.1(7) . . ?
C65 C66 H66 119.9 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(7) . . ?
C40 C41 H41 120.0 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.8(7) . . ?
C1 C2 H2 119.6 . . ?
O10 C56 N6 123.2(7) . . ?
O10 C56 C53 119.8(7) . . ?
N6 C56 C53 117.0(6) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C58 C59 C60 111.1(7) . . ?
O2 C48 C47 115.0(6) . . ?
O1 C48 O2 125.9(7) . . ?
O1 C48 C47 119.0(7) . . ?
C67 C68 C69 119.6(7) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
O11 C63 N5 120.8(7) . . ?
O11 C63 C64 121.7(6) . . ?
N5 C63 C64 117.5(7) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C60 C61 C62 110.6(8) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C43 C37 H37A 109.7 . . ?
C43 C37 H37B 109.7 . . ?
C43 C37 C36 109.8(8) . . ?
H37A C37 H37B 108.2 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C54 C53 C56 116.2(7) . . ?
C52 C53 C54 119.2(7) . . ?
C52 C53 C56 124.5(7) . . ?
C43 C33 H33 112.5 . . ?
N8 C33 C43 99.6(12) . . ?
N8 C33 H33 112.5 . . ?
N8 C33 C34 107.4(16) . . ?
C34 C33 C43 111.4(8) . . ?
C34 C33 H33 112.5 . . ?
N9 C33 C43 114.0(7) . . ?
N9 C33 C34 113.8(9) . . ?
C64 C65 C66 121.4(7) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
H35A C35 H35B 108.2 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.1(8) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O3 C39 N7 122.7(7) . . ?
O3 C39 C40 121.1(7) . . ?
N7 C39 C40 116.2(6) . . ?
C33 C34 C35 111.2(7) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 121.9(8) . . ?
C53 C52 H52 119.0 . . ?
C37 C36 C35 111.4(8) . . ?
C37 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C24 C25 C32 117.2(10) . . ?
C24 C25 C28 120.0(10) . . ?
C28 C25 C32 121.9(11) . . ?
C59 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C61 C60 C59 109.9(7) . . ?
C61 C60 H60A 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O4 C32 C25 121.2(12) . . ?
O4 C32 N9 121.9(10) . . ?
N9 C32 C25 116.9(11) . . ?
C57 C58 C59 110.3(7) . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C25 C28 H28 120.0 . . ?
C25 C28 C29 119.9(12) . . ?
C29 C28 H28 120.0 . . ?
C22 C29 C28 120.6(12) . . ?
C22 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C30 118(2) . . ?
C30 C27 H27 120.8 . . ?
C27 C26 C24 122.4(17) . . ?
C27 C26 C31 120(2) . . ?
C31 C26 C24 118.0(17) . . ?
N8 C31 O5 125(2) . . ?
N8 C31 C26 120(2) . . ?
O5 C31 C26 115(2) . . ?
C22 C30 H30 120.1 . . ?
C27 C30 C22 120(2) . . ?
C27 C30 H30 120.1 . . ?
C33 N9 H9A 114.7 . . ?
C32 N9 C33 130.5(10) . . ?
C32 N9 H9A 114.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O13 C70 O12 9.2(6) 1_545 . . . ?
Co01 O13 C70 C67 -166.8(6) 1_545 . . . ?
Co01 O6 C21 O7 -0.3(10) . . . . ?
Co01 O6 C21 C22 -178.7(4) . . . . ?
Co01 O12 C70 O13 -9.6(6) 1_545 . . . ?
Co01 O12 C70 C67 166.6(5) 1_545 . . . ?
Co01 O8 C49 O9 -148.0(15) . . . . ?
Co01 O8 C49 C50 31(2) . . . . ?
Co01 N4 C8 C7 170.5(6) 1_445 . . . ?
Co01 N4 C9 C10 -170.4(7) 1_445 . . . ?
Co01 N3 C1 C2 173.2(8) . . . . ?
Co01 N3 C5 C4 -175.7(6) . . . . ?
Co01 C70 C67 C66 69(2) 1_545 . . . ?
Co01 C70 C67 C68 -108(2) 1_545 . . . ?
Co02 O7 C21 O6 13.2(12) . . . . ?
Co02 O7 C21 C22 -168.3(5) . . . . ?
Co02 O9 C49 O8 3.4(7) . . . . ?
Co02 O9 C49 C50 -176.1(5) . . . . ?
Co02 N1 C18 C17 172.1(7) 1_665 . . . ?
Co02 N1 C20 C19 -172.3(6) 1_665 . . . ?
Co02 O2 C48 O1 -7.8(12) 1_465 . . . ?
Co02 O2 C48 C47 174.3(4) 1_465 . . . ?
Co02 N2 C11 C12 178.7(6) . . . . ?
Co02 N2 C15 C14 -177.3(6) . . . . ?
O7 C21 C22 C23 19.0(9) . . . . ?
O7 C21 C22 C29 -171.5(10) . . . . ?
O7 C21 C22 C30 -144.5(13) . . . . ?
O13 C70 C67 C66 173.0(7) . . . . ?
O13 C70 C67 C68 -3.6(10) . . . . ?
O6 C21 C22 C23 -162.4(6) . . . . ?
O6 C21 C22 C29 7.1(13) . . . . ?
O6 C21 C22 C30 34.1(15) . . . . ?
O12 C70 C67 C66 -3.0(10) . . . . ?
O12 C70 C67 C68 -179.6(7) . . . . ?
O10 C56 C53 C54 -4.1(12) . . . . ?
O10 C56 C53 C52 178.9(8) . . . . ?
N1 C20 C19 C16 -0.8(12) . . . . ?
C21 C22 C23 C24 -179.3(7) . . . . ?
C21 C22 C29 C28 -180.0(11) . . . . ?
C21 C22 C30 C27 171.2(17) . . . . ?
N6 C57 C62 N5 -51.9(8) . . . . ?
N6 C57 C62 C61 -175.1(6) . . . . ?
N6 C57 C58 C59 177.3(7) . . . . ?
N6 C56 C53 C54 174.1(8) . . . . ?
N6 C56 C53 C52 -2.9(11) . . . . ?
N3 C1 C2 C3 1.8(16) . . . . ?
N2 C11 C12 C13 -1.9(12) . . . . ?
C3 C6 C10 C9 -178.7(8) . . . . ?
C3 C4 C5 N3 3.3(13) . . . . ?
C11 N2 C15 C14 0.6(12) . . . . ?
C11 C12 C13 C14 1.5(11) . . . . ?
C11 C12 C13 C16 -179.0(7) . . . . ?
C50 C51 C52 C53 -0.6(12) . . . . ?
C7 C6 C10 C9 -2.1(13) . . . . ?
C70 C67 C66 C65 -176.7(8) . . . . ?
C70 C67 C68 C69 177.9(7) . . . . ?
N7 C43 C37 C36 177.8(8) . . . . ?
N7 C43 C33 N8 -65.5(17) . . . . ?
N7 C43 C33 C34 -178.5(6) . . . . ?
N7 C43 C33 N9 -48.0(11) . . . . ?
C67 C66 C65 C64 -1.8(15) . . . . ?
N5 C62 C61 C60 179.2(7) . . . . ?
C6 C3 C4 C5 177.3(7) . . . . ?
C6 C3 C2 C1 -179.7(8) . . . . ?
C6 C7 C8 N4 -0.6(13) . . . . ?
C6 C10 C9 N4 0.4(14) . . . . ?
C16 C17 C18 N1 2.4(15) . . . . ?
C22 C23 C24 C25 -9.4(14) . . . . ?
C22 C23 C24 C26 15.5(15) . . . . ?
C17 C16 C13 C14 151.7(9) . . . . ?
C17 C16 C13 C12 -27.8(11) . . . . ?
C17 C16 C19 C20 3.1(11) . . . . ?
O4 C32 N9 C33 -3(3) . . . . ?
C13 C14 C15 N2 -0.9(13) . . . . ?
C13 C16 C17 C18 177.7(8) . . . . ?
C13 C16 C19 C20 -178.5(6) . . . . ?
C8 N4 C9 C10 1.3(13) . . . . ?
C8 C7 C6 C3 178.7(7) . . . . ?
C8 C7 C6 C10 2.3(12) . . . . ?
C64 C69 C68 C67 -0.8(14) . . . . ?
C43 N7 C39 O3 -12.0(12) . . . . ?
C43 N7 C39 C40 169.9(7) . . . . ?
C43 C37 C36 C35 55.6(10) . . . . ?
C43 C33 C34 C35 -58.7(10) . . . . ?
C43 C33 N9 C32 152.4(15) . . . . ?
C4 C3 C6 C7 166.8(8) . . . . ?
C4 C3 C6 C10 -16.9(11) . . . . ?
C4 C3 C2 C1 2.3(13) . . . . ?
C18 N1 C20 C19 -0.9(12) . . . . ?
C23 C22 C29 C28 -10.3(18) . . . . ?
C23 C22 C30 C27 8(3) . . . . ?
C23 C24 C25 C32 177.4(11) . . . . ?
C23 C24 C25 C28 7.5(18) . . . . ?
C23 C24 C26 C27 -8(3) . . . . ?
C23 C24 C26 C31 172.0(15) . . . . ?
C42 C47 C45 C46 0.2(10) . . . . ?
C42 C47 C48 O2 2.0(10) . . . . ?
C42 C47 C48 O1 -176.0(7) . . . . ?
C54 C53 C52 C51 1.6(13) . . . . ?
C24 C25 C32 O4 48.9(19) . . . . ?
C24 C25 C32 N9 -132.3(14) . . . . ?
C24 C25 C28 C29 -7(2) . . . . ?
C24 C26 C31 N8 -165(3) . . . . ?
C24 C26 C31 O5 16(3) . . . . ?
C57 N6 C56 O10 12.7(12) . . . . ?
C57 N6 C56 C53 -165.5(7) . . . . ?
C57 C62 C61 C60 -59.5(9) . . . . ?
C1 N3 C5 C4 0.8(12) . . . . ?
C55 C50 C51 C52 -1.5(12) . . . . ?
C55 C50 C49 O9 0.5(10) . . . . ?
C55 C50 C49 O8 -179.0(7) . . . . ?
C55 C54 C53 C56 -177.7(9) . . . . ?
C55 C54 C53 C52 -0.5(14) . . . . ?
C20 N1 C18 C17 0.1(13) . . . . ?
C47 C42 C41 C40 4.2(11) . . . . ?
C69 C64 C63 O11 0.7(13) . . . . ?
C69 C64 C63 N5 178.6(8) . . . . ?
C69 C64 C65 C66 2.4(15) . . . . ?
C62 N5 C63 O11 11.0(14) . . . . ?
C62 N5 C63 C64 -166.9(8) . . . . ?
C62 C57 C58 C59 -60.4(9) . . . . ?
C62 C61 C60 C59 56.8(10) . . . . ?
C9 N4 C8 C7 -1.2(12) . . . . ?
C46 C40 C41 C42 -3.4(11) . . . . ?
C46 C40 C39 O3 -139.2(8) . . . . ?
C46 C40 C39 N7 38.9(10) . . . . ?
C51 C50 C55 C54 2.5(14) . . . . ?
C51 C50 C49 O9 177.6(7) . . . . ?
C51 C50 C49 O8 -1.9(10) . . . . ?
C19 C16 C17 C18 -3.9(13) . . . . ?
C19 C16 C13 C14 -26.6(11) . . . . ?
C19 C16 C13 C12 153.9(7) . . . . ?
C49 C50 C55 C54 179.6(9) . . . . ?
C49 C50 C51 C52 -178.5(7) . . . . ?
C45 C47 C48 O2 -173.5(6) . . . . ?
C45 C47 C48 O1 8.4(10) . . . . ?
C45 C46 C40 C41 1.1(11) . . . . ?
C45 C46 C40 C39 179.3(7) . . . . ?
C15 N2 C11 C12 0.8(12) . . . . ?
C15 C14 C13 C12 -0.2(11) . . . . ?
C15 C14 C13 C16 -179.7(7) . . . . ?
C5 N3 C1 C2 -3.3(14) . . . . ?
N8 C33 C34 C35 -166.8(13) . . . . ?
C40 C46 C45 C47 0.5(11) . . . . ?
C66 C67 C68 C69 1.3(13) . . . . ?
C41 C42 C47 C45 -2.6(10) . . . . ?
C41 C42 C47 C48 -178.1(6) . . . . ?
C41 C40 C39 O3 39.0(11) . . . . ?
C41 C40 C39 N7 -143.0(7) . . . . ?
C2 C3 C6 C7 -11.1(11) . . . . ?
C2 C3 C6 C10 165.2(9) . . . . ?
C2 C3 C4 C5 -4.6(12) . . . . ?
C56 N6 C57 C62 98.7(8) . . . . ?
C56 N6 C57 C58 -139.6(8) . . . . ?
C56 C53 C52 C51 178.5(7) . . . . ?
C48 C47 C45 C46 175.9(7) . . . . ?
C68 C67 C66 C65 -0.1(13) . . . . ?
C63 N5 C62 C57 92.3(9) . . . . ?
C63 N5 C62 C61 -146.4(8) . . . . ?
C63 C64 C69 C68 -179.1(8) . . . . ?
C63 C64 C65 C66 -179.7(9) . . . . ?
C37 C43 C33 N8 172.2(16) . . . . ?
C37 C43 C33 C34 59.1(9) . . . . ?
C37 C43 C33 N9 -170.3(9) . . . . ?
C53 C54 C55 C50 -1.5(15) . . . . ?
C33 C43 C37 C36 -57.1(10) . . . . ?
C33 N8 C31 O5 12(4) . . . . ?
C33 N8 C31 C26 -168(2) . . . . ?
C65 C64 C69 C68 -1.1(14) . . . . ?
C65 C64 C63 O11 -177.3(9) . . . . ?
C65 C64 C63 N5 0.6(13) . . . . ?
C39 N7 C43 C37 -135.0(8) . . . . ?
C39 N7 C43 C33 101.9(9) . . . . ?
C39 C40 C41 C42 178.3(6) . . . . ?
C34 C33 N9 C32 -78.3(19) . . . . ?
C34 C35 C36 C37 -54.8(10) . . . . ?
C36 C35 C34 C33 55.7(11) . . . . ?
C25 C32 N9 C33 178.3(13) . . . . ?
C25 C28 C29 C22 9(2) . . . . ?
C60 C59 C58 C57 58.8(10) . . . . ?
C32 C25 C28 C29 -176.6(13) . . . . ?
C58 C57 C62 N5 -176.6(6) . . . . ?
C58 C57 C62 C61 60.3(8) . . . . ?
C58 C59 C60 C61 -56.5(10) . . . . ?
C28 C25 C32 O4 -141.5(14) . . . . ?
C28 C25 C32 N9 37(2) . . . . ?
C29 C22 C23 C24 10.6(13) . . . . ?
C27 C26 C31 N8 15(4) . . . . ?
C27 C26 C31 O5 -165(2) . . . . ?
C26 C27 C30 C22 0(3) . . . . ?
C31 N8 C33 C43 161(3) . . . . ?
C31 N8 C33 C34 -83(3) . . . . ?
C30 C22 C23 C24 -16.2(16) . . . . ?
C30 C27 C26 C24 0(3) . . . . ?
C30 C27 C26 C31 -180(2) . . . . ?
N9 C33 C34 C35 170.7(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.059 0.359 0.154 213.9 59.3 '1 C3H7NO'
2 0.633 0.953 0.972 7.2 0.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.977(19)
2 0.023(19)

# start Validation Reply Form
_vrf_PLAT430_compound_1          
;
PROBLEM: Short Inter D...A Contact  O00C     ..N00B     .       2.77 Ang.  
RESPONSE: O00C and N00B are directly bonded to the Co metal centre, placing them in close contact with each other
;
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2022399'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Co2 N11.962 O12 S4.038'
_chemical_formula_sum            'C72 H56 Co2 N11.96 O12 S4.04'
_chemical_formula_weight         1528.11
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.9800(3)
_cell_length_b                   12.1273(3)
_cell_length_c                   15.6920(4)
_cell_angle_alpha                73.885(2)
_cell_angle_beta                 80.363(2)
_cell_angle_gamma                84.052(2)
_cell_volume                     1975.47(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17601
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7600
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.241
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  52.00   0.50    0.95    --   47.80  77.00   0.00   52
  2  ω     37.00  71.00   0.50    0.95    --   58.00  75.00 -19.04   68
  3  ω     93.00 127.00   0.50    0.95    --   58.00  75.00 -19.04   68
  4  ω    103.00 130.00   0.50    0.95    --   58.00  74.00 -76.58   54
  5  ω     90.00 137.00   0.50    2.50    --  105.64 140.00-118.00   94
  6  ω     80.00 121.00   0.50    0.95    --   50.00  79.00-142.46   82
  7  ω     88.00 174.00   0.50    2.50    --  105.64  77.00-150.00  172
  8  ω    143.00 178.00   0.50    2.50    --  105.64  45.00-180.00   70
  9  ω    152.00 178.00   0.50    2.50    --  105.64  61.00-180.00   52
 10  ω    142.00 178.00   0.50    2.50    --  105.64  77.00 -30.00   72
 11  ω    142.00 169.00   0.50    2.50    --  105.64  61.00  30.00   54
 12  ω    122.00 174.00   0.50    2.50    --  105.64  61.00  90.00  104
 13  ω    104.00 151.00   0.50    2.50    --  105.64  30.00  30.00   94
 14  ω    100.00 175.00   0.50    2.50    --  105.64  45.00  60.00  150
 15  ω     93.00 145.00   0.50    2.50    --  105.64 130.00  68.00  104
 16  ω     93.00 119.00   0.50    2.50    --  105.64  61.00  90.00   52
 17  ω     91.00 173.00   0.50    2.50    --  105.64  61.00 120.00  164
 18  ω     92.00 139.00   0.50    2.50    --  105.64  61.00  30.00   94
 19  ω     85.00 137.00   0.50    2.50    --  105.64  77.00 -30.00  104
 20  ω     97.00 151.00   0.50    2.50    --  105.64  45.00 -90.00  108
 21  ω     95.00 135.00   0.50    2.50    --  105.64  45.00-180.00   80
 22  ω     91.00 132.00   0.50    2.50    --  105.64  61.00-180.00   82
 23  ω     91.00 178.00   0.50    2.50    --  105.64  61.00 -90.00  174
 24  ω     92.00 178.00   0.50    2.50    --  105.64  61.00 -60.00  172
 25  ω     66.00 107.00   0.50    2.50    --   90.00-101.00 -10.33   82
 26  ω     76.00 110.00   0.50    2.50    --  105.64-130.00  -4.00   68
 27  ω     44.00  69.00   0.50    2.50    --  105.64 -61.00-120.00   50
 28  ω     59.00  94.00   0.50    2.50    --  105.64 -77.00-180.00   70
 29  ω     79.00 105.00   0.50    2.50    --  105.64 -94.00-150.00   52
 30  ω     94.00 123.00   0.50    2.50    --  105.64-140.00-177.00   58
 31  ω     45.00  79.00   0.50    0.95    --   47.80-140.00-177.00   68
 32  ω     34.00  96.00   0.50    2.50    --  105.64 -94.00 -60.00  124
 33  ω     41.00 104.00   0.50    2.50    --  105.64 -94.00   0.00  126
 34  ω     38.00  72.00   0.50    0.95    --   47.80-130.00  -4.00   68
 35  ω     34.00 105.00   0.50    2.50    --  105.64 -94.00  90.00  142
 36  ω     65.00 111.00   0.50    2.50    --  105.64-125.00 150.00   92
 37  ω     41.00  71.00   0.50    2.50    --  105.64 -61.00 150.00   60
 38  ω     46.00  71.00   0.50    2.50    --  105.64 -61.00  60.00   50
 39  ω     35.00 101.00   0.50    2.50    --  105.64 -77.00   0.00  132
 40  ω     38.00  74.00   0.50    0.95    --   47.80  19.00 -90.00   72
 41  ω     33.00  60.00   0.50    0.95    --   54.00  76.00 -99.77   54
 42  ω     42.00  76.00   0.50    0.95    --   62.00  76.00 -62.16   68
 43  ω     53.00  78.00   0.50    0.95    --   74.00  77.00 -96.72   50
 44  ω     42.00  97.00   0.50    0.95    --   47.80  19.00-180.00  110
 45  ω     42.00  68.00   0.50    0.95    --   62.00  74.00-148.55   52
 46  ω     37.00  73.00   0.50    0.95    --   58.00  76.00-178.28   72
 47  ω     44.00  70.00   0.50    0.95    --   66.00  77.00-131.64   52
 48  ω     28.00  54.00   0.50    0.95    --   50.00  79.00-142.46   52
 49  ω     29.00  55.00   0.50    0.95    --   50.00  76.00-178.23   52
 50  ω      0.00  25.00   0.50    0.95    --   30.00  95.00-124.62   50
 51  ω     -4.00  21.00   0.50    0.95    --   26.00  95.00 -74.44   50
 52  ω     10.00  36.00   0.50    0.95    --   38.00  91.00 -80.84   52
 53  ω     38.00  65.00   0.50    0.95    --   58.00  74.00 -76.58   54
 54  ω     39.00  64.00   0.50    0.95    --   58.00  73.00  10.99   50
 55  ω     49.00  75.00   0.50    0.95    --   70.00  76.00  11.58   52
 56  ω     44.00  70.00   0.50    0.95    --   66.00  77.00  38.16   52
 57  ω     48.00  74.00   0.50    0.95    --   70.00  77.00  85.77   52
 58  ω     49.00  74.00   0.50    0.95    --   70.00  77.00 157.87   50
 59  ω     26.00  52.00   0.50    0.95    --   47.80  77.00 150.00   52
 60  ω     28.00  98.00   0.50    0.95    --   50.00  78.00  89.90  140
 61  ω     28.00  55.00   0.50    0.95    --   50.00  77.00  50.42   54
 62  ω      9.00  34.00   0.50    0.95    --   38.00  92.00  67.31   50
 63  ω    -39.00 -14.00   0.50    0.95    --    6.00 123.00-100.27   50
 64  ω    -20.00   5.00   0.50    0.95    --   14.00 103.00-161.95   50
 65  ω    -63.00 -37.00   0.50    0.95    --  -47.80 140.00-118.00   52
 66  ω    -59.00 -34.00   0.50    2.50    --  -86.25 140.00-118.00   50
 67  ω    -95.00 -65.00   0.50    0.95    --  -47.80 140.00-118.00   60
 68  ω    -95.00 -69.00   0.50    2.50    --  -86.25 140.00-118.00   52
 69  ω    -84.00 -45.00   0.50    0.95    --  -47.80 130.00  68.00   78
 70  ω    -77.00 -52.00   0.50    2.50    --  -86.25 130.00  68.00   50
 71  ω    -78.00 -38.00   0.50    0.95    --  -47.80 -24.00  91.03   80
 72  ω    -69.00 -28.00   0.50    0.95    --  -47.80 -77.00  60.00   82
 73  ω    -66.00 -41.00   0.50    0.95    --  -62.00 -74.00  87.53   50
 74  ω    -78.00 -51.00   0.50    0.95    --  -66.00 -65.00  68.11   54
 75  ω    -74.00 -49.00   0.50    0.95    --  -66.00 -67.00 113.55   50
 76  ω    -80.00 -47.00   0.50    0.95    --  -66.00 -69.00 138.40   66
 77  ω    -82.00 -55.00   0.50    2.50    --  -74.00 -71.00 160.89   54
 78  ω    -84.00 -58.00   0.50    2.50    --  -78.00 -73.00 102.80   52
 79  ω    -73.00 -48.00   0.50    0.95    --  -66.00 -67.00  48.07   50
 80  ω    -69.00 -43.00   0.50    0.95    --  -66.00 -79.00 -36.98   52
 81  ω    -57.00 -32.00   0.50    0.95    --  -54.00 -77.00 -82.90   50
 82  ω    -82.00 -55.00   0.50    2.50    --  -74.00 -71.00  21.82   54
 83  ω    -90.00 -55.00   0.50    2.50    --  -74.00 -71.00 -55.84   70
 84  ω    -92.00 -65.00   0.50    2.50    --  -86.00 -74.00  -1.03   54
 85  ω    -93.00 -66.00   0.50    2.50    --  -86.25 -73.00 -60.60   54
 86  ω    -92.00 -67.00   0.50    2.50    --  -86.25 -70.00 -81.28   50
 87  ω    -91.00 -64.00   0.50    2.50    --  -86.25 -77.00-120.00   54
 88  ω    -84.00 -58.00   0.50    2.50    --  -78.00 -72.00-175.43   52
 89  ω    -92.00 -63.00   0.50    2.50    --  -82.00 -69.00-150.59   58
 90  ω    -88.00 -63.00   0.50    2.50    --  -86.25 -80.00-165.12   50
 91  ω    -93.00 -68.00   0.50    2.50    --  -86.25 -69.00-168.96   50
 92  ω    -92.00 -66.00   0.50    2.50    --  -86.25 -72.00-113.94   52
 93  ω    -94.00 -68.00   0.50    2.50    --  -86.25 -69.00 -89.89   52
 94  ω    -90.00 -65.00   0.50    2.50    --  -86.25 -76.00 -48.29   50
 95  ω   -101.00 -69.00   0.50    2.50    --  -86.25 -71.00  32.00   64
 96  ω   -100.00 -67.00   0.50    2.50    --  -86.25 -71.00 -25.92   66
 97  ω    -93.00 -66.00   0.50    2.50    --  -86.25 -72.00  16.40   54
 98  ω    -89.00 -64.00   0.50    2.50    --  -86.25 -77.00  60.00   50
 99  ω    -86.00 -59.00   0.50    2.50    --  -78.00 -73.00 119.10   54
100  ω    -92.00 -67.00   0.50    2.50    --  -86.25 -71.00  96.11   50
101  ω    -95.00 -64.00   0.50    2.50    --  -86.25 -77.00 150.00   62
102  ω    -92.00 -67.00   0.50    2.50    --  -86.25 -77.00  90.00   50
103  ω    -94.00 -64.00   0.50    2.50    --  -86.25 -78.00  55.39   60
104  ω    -96.00 -71.00   0.50    2.50    --  -86.25 -62.00 119.99   50
105  ω   -112.00 -82.00   0.50    0.95    --  -47.80 -24.00  91.03   60
106  ω   -108.00 -67.00   0.50    2.50    --  -86.25 -72.00 165.50   82
107  ω   -125.00 -68.00   0.50    2.50    --  -86.25 -77.00  81.13  114
108  ω   -119.00 -71.00   0.50    0.95    --  -47.80-130.00  -4.00   96
109  ω     34.00  59.00   0.50    2.50    --  105.64 -61.00-150.00   50
110  ω     35.00  62.00   0.50    2.50    --  105.64 -77.00-120.00   54
111  ω     35.00 105.00   0.50    2.50    --  105.64 -94.00-180.00  140
112  ω   -113.00 -88.00   0.50    0.95    --  -47.80-140.00-177.00   50
113  ω   -134.00-109.00   0.50    2.50    --  -86.25-140.00-177.00   50
114  ω   -146.00-120.00   0.50    2.50    --  -86.25 -80.00-165.12   52
115  ω   -147.00-122.00   0.50    2.50    --  -82.00 -69.00-150.59   50
116  ω   -143.00-110.00   0.50    2.50    --  -86.25 -77.00-120.00   66
117  ω   -110.00 -85.00   0.50    0.95    --  -54.00 -77.00 -82.90   50
118  ω   -125.00-100.00   0.50    2.50    --  -86.25-130.00  -4.00   50
119  ω   -149.00-105.00   0.50    2.50    --  -86.00 -74.00  -1.03   88
120  ω   -152.00-126.00   0.50    2.50    --  -86.25 -70.00 -81.28   52
121  ω   -143.00-107.00   0.50    2.50    --  -86.25 -72.00-113.94   72
122  ω   -155.00-128.00   0.50    2.50    --  -86.25 -69.00-168.96   54
123  ω   -157.00-132.00   0.50    2.50    --  -86.25 -73.00 -60.60   50
124  ω   -146.00-116.00   0.50    2.50    --  -86.25 -71.00  32.00   60
125  ω   -158.00-121.00   0.50    2.50    --  -86.25 -77.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                12622
_reflns_number_total             14922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.033(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14922
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0880
_refine_ls_restrained_S_all      1.030
_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)+(0.1486P)²+4.4938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2544
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.967(7)
 0.033(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C50) = Uanis(C51) = Uanis(C49) = Uanis(C16) = Uanis(C18) = Uanis(C17)
4. Others
 Sof(N9)=1-FVAR(1)
 Sof(S009)=FVAR(1)
 Sof(N6)=1-FVAR(2)
 Sof(S007)=FVAR(2)
 Sof(N7)=1-FVAR(3)
 Sof(S2)=FVAR(3)
 Sof(N8)=1-FVAR(4)
 Sof(S1)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C14(H14A), C9(H9), C60(H60), C65(H65)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B), C61(H61A,
 H61B), C64(H64A,H64B), C62(H62A,H62B), C63(H63A,H63B)
5.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N11(H11), C32(H32), C30(H30), N13(H13), C29(H29), N14(H14),
 C47(H47), C54(H54), C22(H22), C38(H38), C55(H55), C71(H71), C37(H37), C34(H34),
  C69(H69), C72(H72), C20(H20), C31(H31), C46(H46), C45(H45), C44(H44),
 C19(H19), C4(H4), C57(H57), C58(H58), C68(H68), C23(H23), C35(H35), C3(H3),
 C6(H6), C7(H7), C50(H50), C51(H51), C17(H17), C18(H18)
;
_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 0.28961(12) 0.52444(11) 0.42765(9) 0.0369(4) Uani 1 1 d . . . . .
Co2 Co 0.42556(13) 0.22994(11) 0.59987(10) 0.0380(4) Uani 1 1 d . . . . .
S003 S 0.9693(3) 1.0440(2) 0.3589(2) 0.0548(7) Uani 1 1 d . . . . .
S004 S 0.6444(2) 0.9572(2) 0.52696(19) 0.0474(6) Uani 1 1 d . . . . .
S007 S 1.0691(12) 0.7934(11) 0.5047(7) 0.044(3) Uani 0.46(3) 1 d . . P A 8
O1 O 0.2363(8) 0.5061(6) 0.5589(5) 0.0490(17) Uani 1 1 d . . . . .
S009 S 0.7622(5) 0.6794(5) 0.6885(7) 0.050(3) Uani 0.56(2) 1 d . . P A 6
O3 O 0.4374(6) 0.4273(6) 0.3923(5) 0.0436(15) Uani 1 1 d . . . . .
N3 N 0.8409(9) 1.1046(7) 0.4962(6) 0.045(2) Uani 1 1 d . . . . .
O10 O 1.1464(7) -0.3464(6) 0.3882(5) 0.0470(17) Uani 1 1 d . . . . .
O2 O 0.2728(6) 0.3247(6) 0.6393(5) 0.0440(15) Uani 1 1 d . . . . .
O4 O 0.4825(6) 0.2455(6) 0.4654(5) 0.0412(15) Uani 1 1 d . . . . .
O9 O 1.2842(7) -0.3879(6) 0.2806(5) 0.0453(16) Uani 1 1 d . . . . .
N5 N 1.2997(8) 1.1065(7) 0.5950(6) 0.0421(19) Uani 1 1 d . . . . .
O6 O 0.4295(7) 0.1436(7) 0.7466(6) 0.0565(19) Uani 1 1 d . . . . .
C27 C 0.9397(9) 1.1273(8) 0.4367(7) 0.040(2) Uani 1 1 d . . . . .
N10 N 0.5450(7) 0.3563(7) 0.6003(6) 0.0382(17) Uani 1 1 d . . . . .
C21 C 0.5824(9) 0.7987(8) 0.4453(7) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.5630(9) 0.0976(7) 0.6413(6) 0.061(2) Uani 1 1 d . . . . .
N4 N 1.1701(8) 1.3941(6) 0.4254(6) 0.0390(18) Uani 1 1 d . . . . .
N12 N 0.9198(10) 0.0482(8) -0.0081(6) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.9923 0.0696 -0.0089 0.066 Uiso 1 1 calc R U . . .
N11 N 0.7502(10) 0.2496(9) 0.0056(6) 0.060(2) Uani 1 1 d . . . . .
H11 H 0.6723 0.2414 0.0101 0.072 Uiso 1 1 calc R U . . .
N2 N 0.7730(9) 0.8952(7) 0.3898(7) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.9977(10) 1.2789(8) 0.4955(7) 0.042(2) Uani 1 1 d . . . . .
H32 H 0.9313 1.2628 0.5414 0.051 Uiso 1 1 calc R U . . .
C1 C 0.2354(10) 0.4262(9) 0.6317(7) 0.044(2) Uani 1 1 d . . . . .
C30 C 1.1931(10) 1.3341(9) 0.3635(7) 0.044(2) Uani 1 1 d . . . . .
H30 H 1.2593 1.3529 0.3176 0.052 Uiso 1 1 calc R U . . .
N13 N -0.0110(10) 0.5296(10) 1.0182(6) 0.062(3) Uani 1 1 d . . . . .
H13 H -0.0243 0.4610 1.0182 0.074 Uiso 1 1 calc R U . . .
C29 C 1.1231(10) 1.2465(9) 0.3653(8) 0.046(2) Uani 1 1 d . . . . .
H29 H 1.1427 1.2064 0.3217 0.055 Uiso 1 1 calc R U . . .
N14 N -0.2306(9) 0.6840(8) 1.0351(6) 0.050(2) Uani 1 1 d . . . . .
H14 H -0.2073 0.7515 1.0297 0.060 Uiso 1 1 calc R U . . .
N1 N 0.4141(7) 0.6474(7) 0.4325(6) 0.0385(17) Uani 1 1 d . . . . .
C14 C -0.1943(10) 0.5920(9) 1.1077(7) 0.048(2) Uani 1 1 d . . . . .
H14A H -0.2324 0.5231 1.1061 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6458(9) 0.3774(9) 0.5395(7) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.6641 0.3335 0.4984 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5334(10) 0.3756(9) 0.2252(7) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.4695 0.4327 0.2212 0.057 Uiso 1 1 calc R U . . .
C48 C 0.5209(11) 0.0803(9) 0.7227(9) 0.053(3) Uani 1 1 d . . . . .
C25 C 0.7826(10) 1.0209(9) 0.4801(8) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.9479(10) 0.7308(9) 0.5564(7) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.1818(9) 0.4603(10) 0.7142(7) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.8367(10) 0.9784(8) 0.4085(8) 0.046(2) Uani 1 1 d . . . . .
C9 C -0.0555(10) 0.5645(9) 1.0999(7) 0.049(2) Uani 1 1 d . . . . .
H9 H -0.0154 0.6345 1.0964 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4757(11) 0.7816(11) 0.5026(9) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.4565 0.8207 0.5469 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6985(9) 0.5280(8) 0.5960(7) 0.040(2) Uani 1 1 d . . . . .
C28 C 1.0221(9) 1.2172(8) 0.4325(7) 0.040(2) Uani 1 1 d . . . . .
C39 C 1.0447(10) 0.8681(9) 0.5939(8) 0.046(2) Uani 1 1 d . . . . .
C38 C 1.2128(11) 1.0725(10) 0.6626(8) 0.052(3) Uani 1 1 d . . . . .
H38 H 1.2078 1.1033 0.7112 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6038(10) 0.3587(10) 0.1494(7) 0.050(2) Uani 1 1 d . . . . .
H55 H 0.5852 0.4023 0.0937 0.060 Uiso 1 1 calc R U . . .
C71 C 1.1565(10) -0.2197(10) 0.1491(8) 0.055(3) Uani 1 1 d . . . . .
H71 H 1.2303 -0.2535 0.1267 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6734(9) 0.8796(8) 0.4466(7) 0.040(2) Uani 1 1 d . . . . .
C70 C 1.1218(10) -0.2449(8) 0.2390(7) 0.045(2) Uani 1 1 d . . . . .
C13 C -0.2474(10) 0.6182(10) 1.1973(7) 0.053(3) Uani 1 1 d . . . . .
H13A H -0.2184 0.6905 1.1984 0.063 Uiso 1 1 calc R U . . .
H13B H -0.3370 0.6260 1.2029 0.063 Uiso 1 1 calc R U . . .
C67 C 0.9697(12) -0.1044(9) 0.1208(9) 0.060(3) Uani 1 1 d . . . . .
C37 C 1.1279(12) 0.9941(10) 0.6670(8) 0.054(3) Uani 1 1 d . . . . .
H37 H 1.0693 0.9721 0.7178 0.065 Uiso 1 1 calc R U . . .
O8 O 0.7729(11) -0.0721(13) 0.0708(9) 0.116(5) Uani 1 1 d . . . . .
C34 C 1.3059(10) 1.0599(9) 0.5241(7) 0.044(2) Uani 1 1 d . . . . .
H34 H 1.3682 1.0805 0.4755 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8769(11) 0.7539(9) 0.6292(8) 0.052(3) Uani 1 1 d . . . . .
C12 C -0.2091(11) 0.5241(10) 1.2751(7) 0.054(3) Uani 1 1 d . . . . .
H12A H -0.2390 0.5459 1.3303 0.065 Uiso 1 1 calc R U . . .
H12B H -0.2474 0.4543 1.2783 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0861(13) 0.5413(13) 0.8648(11) 0.076(4) Uani 1 1 d . . . . .
C69 C 1.0048(9) -0.1986(8) 0.2661(8) 0.048(2) Uani 1 1 d . . . . .
H69 H 0.9747 -0.2170 0.3271 0.057 Uiso 1 1 calc R U . . .
C56 C 0.7019(12) 0.2785(10) 0.1538(8) 0.059(3) Uani 1 1 d . . . . .
C72 C 1.0860(12) -0.1454(12) 0.0894(8) 0.063(3) Uani 1 1 d . . . . .
H72 H 1.1166 -0.1232 0.0286 0.076 Uiso 1 1 calc R U . . .
C66 C 0.8802(12) -0.0416(11) 0.0569(8) 0.062(3) Uani 1 1 d . . . . .
C36 C 1.1312(9) 0.9484(9) 0.5947(7) 0.044(2) Uani 1 1 d . . . . .
C11 C -0.0733(11) 0.5009(9) 1.2676(7) 0.048(2) Uani 1 1 d . . . . .
H11A H -0.0537 0.4374 1.3176 0.058 Uiso 1 1 calc R U . . .
H11B H -0.0352 0.5681 1.2708 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6031(12) 0.7374(10) 0.3781(8) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.6740 0.7477 0.3357 0.070 Uiso 1 1 calc R U . . .
C52 C 0.4867(8) 0.3263(8) 0.3961(6) 0.0349(18) Uani 1 1 d . . . . .
C31 C 1.0742(9) 1.3658(9) 0.4892(7) 0.041(2) Uani 1 1 d . . . . .
H31 H 1.0572 1.4068 0.5323 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7258(9) 0.4628(9) 0.5344(7) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.7953 0.4753 0.4909 0.052 Uiso 1 1 calc R U . . .
C60 C 0.8303(12) 0.2403(11) -0.0782(7) 0.058(3) Uani 1 1 d . . . . .
H60 H 0.9107 0.2705 -0.0810 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5216(10) 0.4210(10) 0.6602(8) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.4512 0.4081 0.7030 0.057 Uiso 1 1 calc R U . . .
C10 C -0.0208(12) 0.4719(12) 1.1808(7) 0.059(3) Uani 1 1 d . . . . .
H10A H -0.0513 0.3996 1.1809 0.070 Uiso 1 1 calc R U . . .
H10B H 0.0686 0.4621 1.1764 0.070 Uiso 1 1 calc R U . . .
C44 C 0.5983(9) 0.5058(10) 0.6604(8) 0.049(2) Uani 1 1 d . . . . .
H44 H 0.5810 0.5463 0.7038 0.058 Uiso 1 1 calc R U . . .
C53 C 0.5565(10) 0.3078(9) 0.3084(7) 0.045(2) Uani 1 1 d . . . . .
C73 C 1.1864(9) -0.3297(8) 0.3059(6) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.5197(12) 0.6646(11) 0.3764(9) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.5368 0.6238 0.3332 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1036(19) 0.6174(17) 0.7837(10) 0.106(7) Uani 1 1 d . . . . .
H4 H 0.0872 0.6958 0.7773 0.127 Uiso 1 1 calc R U . . .
O7 O 0.9084(10) 0.2813(11) 0.0693(7) 0.090(3) Uani 1 1 d . . . . .
C49 C 0.567(2) -0.0191(16) 0.7899(12) 0.105(3) Uani 1 1 d . . . . .
C57 C 0.7288(14) 0.2127(12) 0.2351(9) 0.074(4) Uani 1 1 d . . . . .
H57 H 0.7976 0.1609 0.2380 0.088 Uiso 1 1 calc R U . . .
C58 C 0.6533(13) 0.2229(11) 0.3142(8) 0.069(4) Uani 1 1 d . . . . .
H58 H 0.6674 0.1742 0.3694 0.083 Uiso 1 1 calc R U . . .
C8 C 0.0466(15) 0.5929(13) 0.9456(10) 0.078(4) Uani 1 1 d . . . . .
C68 C 0.9317(13) -0.1278(11) 0.2085(9) 0.067(3) Uani 1 1 d . . . . .
H68 H 0.8562 -0.0963 0.2305 0.080 Uiso 1 1 calc R U . . .
C61 C 0.7680(13) 0.3109(13) -0.1590(9) 0.070(4) Uani 1 1 d . . . . .
H61A H 0.6878 0.2819 -0.1559 0.084 Uiso 1 1 calc R U . . .
H61B H 0.7553 0.3907 -0.1575 0.084 Uiso 1 1 calc R U . . .
C65 C 0.8490(13) 0.1132(11) -0.0785(7) 0.061(3) Uani 1 1 d . . . . .
H65 H 0.7676 0.0814 -0.0673 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3925(11) 0.7034(11) 0.4948(9) 0.061(3) Uani 1 1 d . . . . .
H23 H 0.3199 0.6914 0.5354 0.073 Uiso 1 1 calc R U . . .
C35 C 1.2234(10) 0.9844(9) 0.5230(7) 0.044(2) Uani 1 1 d . . . . .
H35 H 1.2288 0.9562 0.4729 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7918(11) 0.2698(11) 0.0736(9) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.9158(15) 0.0980(15) -0.1676(8) 0.082(5) Uani 1 1 d . . . . .
H64A H 0.9158 0.0179 -0.1673 0.098 Uiso 1 1 calc R U . . .
H64B H 1.0013 0.1167 -0.1743 0.098 Uiso 1 1 calc R U . . .
C3 C 0.1456(17) 0.5763(13) 0.7121(9) 0.085(5) Uani 1 1 d . . . . .
H3 H 0.1513 0.6291 0.6561 0.102 Uiso 1 1 calc R U . . .
O11 O 0.0623(19) 0.6980(10) 0.9371(8) 0.143(7) Uani 1 1 d . . . . .
C16 C -0.340(2) 0.7844(15) 0.9127(11) 0.105(3) Uani 1 1 d . . . . .
C42 C 0.7852(10) 0.6152(9) 0.5948(8) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.1182(17) 0.4301(14) 0.8755(9) 0.084(5) Uani 1 1 d . . . . .
H6 H 0.1089 0.3801 0.9328 0.101 Uiso 1 1 calc R U . . .
C15 C -0.2971(19) 0.6721(14) 0.9762(13) 0.099(6) Uani 1 1 d . . . . .
O12 O -0.3004(16) 0.5779(10) 0.9576(11) 0.131(6) Uani 1 1 d . . . . .
C62 C 0.8487(16) 0.3022(15) -0.2449(9) 0.086(5) Uani 1 1 d . . . . .
H62A H 0.9304 0.3272 -0.2468 0.104 Uiso 1 1 calc R U . . .
H62B H 0.8129 0.3510 -0.2960 0.104 Uiso 1 1 calc R U . . .
C63 C 0.8580(19) 0.1726(17) -0.2484(9) 0.107(7) Uani 1 1 d . . . . .
H63A H 0.7762 0.1480 -0.2470 0.129 Uiso 1 1 calc R U . . .
H63B H 0.9086 0.1647 -0.3036 0.129 Uiso 1 1 calc R U . . .
C7 C 0.1688(15) 0.3846(12) 0.7974(8) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.1910 0.3067 0.8048 0.083 Uiso 1 1 calc R U . . .
C50 C 0.598(2) -0.1263(15) 0.7660(12) 0.105(3) Uani 1 1 d . . . . .
H50 H 0.5846 -0.1309 0.7101 0.126 Uiso 1 1 calc R U . . .
C51 C 0.648(2) -0.2237(15) 0.8246(12) 0.105(3) Uani 1 1 d . . . . .
H51 H 0.6720 -0.2910 0.8072 0.126 Uiso 1 1 calc R U . . .
C17 C -0.411(2) 0.8675(15) 0.9388(12) 0.105(3) Uani 1 1 d . . . . .
H17 H -0.4207 0.8697 0.9983 0.126 Uiso 1 1 calc R U . . .
C18 C -0.475(2) 0.9563(15) 0.8739(12) 0.105(3) Uani 1 1 d . . . . .
H18 H -0.5473 0.9950 0.8941 0.126 Uiso 1 1 calc R U . . .
N9 N 0.7678(16) 0.6817(16) 0.641(2) 0.031(4) Uani 0.44(2) 1 d . . P A 5
N6 N 1.053(3) 0.806(3) 0.534(3) 0.048(8) Uani 0.54(3) 1 d . . P A 7
S1 S 0.9243(9) 0.6340(6) 0.5115(6) 0.045(3) Uani 0.51(3) 1 d . . P A 12
S2 S 0.9037(10) 0.8517(5) 0.6725(5) 0.046(3) Uani 0.51(3) 1 d . . P A 10
N8 N 0.875(4) 0.640(2) 0.537(2) 0.045(6) Uani 0.49(3) 1 d . . P A 11
N7 N 0.956(3) 0.832(2) 0.6521(18) 0.057(8) Uani 0.49(3) 1 d . . P A 9


_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 2.001(7) . ?
Co1 O3 1.998(7) . ?
Co1 O10 2.142(7) 1_465 ?
Co1 O9 2.266(7) 1_465 ?
Co1 N4 2.167(8) 1_445 ?
Co1 N1 2.149(8) . ?
Co2 O2 2.041(7) . ?
Co2 O4 2.060(7) . ?
Co2 N5 2.165(9) 1_445 ?
Co2 O6 2.254(9) . ?
Co2 N10 2.120(8) . ?
Co2 O5 2.126(8) . ?
S003 C27 1.760(11) . ?
S003 C26 1.696(11) . ?
S004 C25 1.730(11) . ?
S004 C24 1.743(10) . ?
S007 C41 1.585(17) . ?
S007 C39 1.840(16) . ?
O1 C1 1.275(12) . ?
S009 C40 1.626(13) . ?
S009 C42 1.817(15) . ?
O3 C52 1.276(11) . ?
N3 C27 1.305(14) . ?
N3 C25 1.354(14) . ?
O10 Co1 2.142(7) 1_645 ?
O10 C73 1.260(12) . ?
O2 C1 1.237(12) . ?
O4 C52 1.243(11) . ?
O9 Co1 2.266(7) 1_645 ?
O9 C73 1.290(12) . ?
N5 Co2 2.165(9) 1_665 ?
N5 C38 1.306(14) . ?
N5 C34 1.370(13) . ?
O6 C48 1.269(14) . ?
C27 C28 1.469(14) . ?
N10 C47 1.330(13) . ?
N10 C45 1.361(13) . ?
C21 C22 1.348(15) . ?
C21 C24 1.477(14) . ?
C21 C20 1.427(14) . ?
O5 C48 1.250(15) . ?
N4 Co1 2.167(8) 1_665 ?
N4 C30 1.347(13) . ?
N4 C31 1.326(13) . ?
N12 H12 0.8600 . ?
N12 C66 1.322(15) . ?
N12 C65 1.457(14) . ?
N11 H11 0.8600 . ?
N11 C60 1.480(15) . ?
N11 C59 1.319(15) . ?
N2 C26 1.404(14) . ?
N2 C24 1.285(14) . ?
C32 H32 0.9300 . ?
C32 C28 1.375(15) . ?
C32 C31 1.386(15) . ?
C1 C2 1.478(14) . ?
C30 H30 0.9300 . ?
C30 C29 1.365(15) . ?
N13 H13 0.8600 . ?
N13 C9 1.452(14) . ?
N13 C8 1.289(18) . ?
C29 H29 0.9300 . ?
C29 C28 1.397(15) . ?
N14 H14 0.8600 . ?
N14 C14 1.434(13) . ?
N14 C15 1.316(18) . ?
N1 C19 1.330(14) . ?
N1 C23 1.315(14) . ?
C14 H14A 0.9800 . ?
C14 C9 1.518(15) . ?
C14 C13 1.533(15) . ?
C47 H47 0.9300 . ?
C47 C46 1.402(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.360(15) . ?
C54 C53 1.385(15) . ?
C48 C49 1.47(2) . ?
C25 C26 1.385(15) . ?
C41 C40 1.352(14) . ?
C41 N6 1.48(3) . ?
C41 S1 1.589(13) . ?
C41 N8 1.55(3) . ?
C2 C3 1.414(17) . ?
C2 C7 1.367(16) . ?
C9 H9 0.9800 . ?
C9 C10 1.517(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.426(15) . ?
C43 C46 1.389(14) . ?
C43 C44 1.357(15) . ?
C43 C42 1.489(15) . ?
C39 C36 1.433(16) . ?
C39 N6 1.34(4) . ?
C39 S2 1.802(16) . ?
C39 N7 1.24(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.380(17) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(16) . ?
C71 H71 0.9300 . ?
C71 C70 1.353(15) . ?
C71 C72 1.386(17) . ?
C70 C69 1.395(14) . ?
C70 C73 1.471(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.506(15) . ?
C67 C72 1.383(18) . ?
C67 C66 1.518(17) . ?
C67 C68 1.328(18) . ?
C37 H37 0.9300 . ?
C37 C36 1.388(16) . ?
O8 C66 1.238(17) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(15) . ?
C40 N9 1.51(2) . ?
C40 S2 1.594(13) . ?
C40 N7 1.50(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.479(16) . ?
C5 C4 1.35(2) . ?
C5 C8 1.545(19) . ?
C5 C6 1.33(2) . ?
C69 H69 0.9300 . ?
C69 C68 1.366(14) . ?
C56 C57 1.365(18) . ?
C56 C59 1.485(17) . ?
C72 H72 0.9300 . ?
C36 C35 1.385(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.508(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.344(17) . ?
C52 C53 1.521(14) . ?
C31 H31 0.9300 . ?
C46 H46 0.9300 . ?
C60 H60 0.9800 . ?
C60 C61 1.541(16) . ?
C60 C65 1.534(17) . ?
C45 H45 0.9300 . ?
C45 C44 1.396(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C44 H44 0.9300 . ?
C53 C58 1.397(15) . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.346(18) . ?
O7 C59 1.291(16) . ?
C49 C50 1.44(3) . ?
C49 C18 1.28(3) 1_645 ?
C57 H57 0.9300 . ?
C57 C58 1.401(17) . ?
C58 H58 0.9300 . ?
C8 O11 1.272(19) . ?
C68 H68 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.509(19) . ?
C65 H65 0.9800 . ?
C65 C64 1.517(17) . ?
C23 H23 0.9300 . ?
C35 H35 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.531(17) . ?
C3 H3 0.9300 . ?
C16 C15 1.53(2) . ?
C16 C51 1.44(3) 1_465 ?
C16 C17 1.32(2) . ?
C42 N9 1.21(3) . ?
C42 S1 1.825(16) . ?
C42 N8 1.23(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.48(2) . ?
C15 O12 1.26(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.58(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C7 H7 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.41(2) . ?
C51 C16 1.44(3) 1_645 ?
C51 H51 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.47(2) . ?
C18 C49 1.28(3) 1_465 ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O10 94.1(3) . 1_465 ?
O1 Co1 O9 153.7(3) . 1_465 ?
O1 Co1 N4 92.3(3) . 1_445 ?
O1 Co1 N1 87.1(3) . . ?
O3 Co1 O1 117.1(3) . . ?
O3 Co1 O10 148.8(3) . 1_465 ?
O3 Co1 O9 88.9(3) . 1_465 ?
O3 Co1 N4 89.8(3) . 1_445 ?
O3 Co1 N1 88.1(3) . . ?
O10 Co1 O9 59.9(3) 1_465 1_465 ?
O10 Co1 N4 89.3(3) 1_465 1_445 ?
O10 Co1 N1 93.3(3) 1_465 . ?
N4 Co1 O9 91.7(3) 1_445 1_465 ?
N1 Co1 O9 89.9(3) . 1_465 ?
N1 Co1 N4 177.3(3) . 1_445 ?
O2 Co2 O4 119.6(3) . . ?
O2 Co2 N5 86.9(3) . 1_445 ?
O2 Co2 O6 86.9(3) . . ?
O2 Co2 N10 91.9(3) . . ?
O2 Co2 O5 146.3(3) . . ?
O4 Co2 N5 86.9(3) . 1_445 ?
O4 Co2 O6 153.0(3) . . ?
O4 Co2 N10 91.8(3) . . ?
O4 Co2 O5 93.9(3) . . ?
N5 Co2 O6 89.9(3) 1_445 . ?
N10 Co2 N5 177.5(3) . 1_445 ?
N10 Co2 O6 92.2(3) . . ?
N10 Co2 O5 90.4(3) . . ?
O5 Co2 N5 91.8(3) . 1_445 ?
O5 Co2 O6 59.4(3) . . ?
C26 S003 C27 88.0(5) . . ?
C25 S004 C24 87.7(5) . . ?
C41 S007 C39 84.9(7) . . ?
C1 O1 Co1 137.9(7) . . ?
C40 S009 C42 82.5(7) . . ?
C52 O3 Co1 147.6(7) . . ?
C27 N3 C25 108.9(9) . . ?
C73 O10 Co1 93.4(6) . 1_645 ?
C1 O2 Co2 140.0(7) . . ?
C52 O4 Co2 135.0(7) . . ?
C73 O9 Co1 87.1(5) . 1_645 ?
C38 N5 Co2 119.6(7) . 1_665 ?
C38 N5 C34 116.9(9) . . ?
C34 N5 Co2 123.5(7) . 1_665 ?
C48 O6 Co2 87.5(7) . . ?
N3 C27 S003 116.0(7) . . ?
N3 C27 C28 123.2(10) . . ?
C28 C27 S003 120.8(8) . . ?
C47 N10 Co2 120.6(6) . . ?
C47 N10 C45 117.0(8) . . ?
C45 N10 Co2 122.3(7) . . ?
C22 C21 C24 123.7(9) . . ?
C22 C21 C20 116.5(9) . . ?
C20 C21 C24 119.7(9) . . ?
C48 O5 Co2 93.9(7) . . ?
C30 N4 Co1 122.2(7) . 1_665 ?
C31 N4 Co1 120.5(7) . 1_665 ?
C31 N4 C30 117.2(9) . . ?
C66 N12 H12 117.8 . . ?
C66 N12 C65 124.5(11) . . ?
C65 N12 H12 117.8 . . ?
C60 N11 H11 118.2 . . ?
C59 N11 H11 118.2 . . ?
C59 N11 C60 123.5(11) . . ?
C24 N2 C26 107.3(9) . . ?
C28 C32 H32 120.7 . . ?
C28 C32 C31 118.7(10) . . ?
C31 C32 H32 120.7 . . ?
O1 C1 C2 115.5(9) . . ?
O2 C1 O1 126.6(10) . . ?
O2 C1 C2 117.9(9) . . ?
N4 C30 H30 118.7 . . ?
N4 C30 C29 122.5(10) . . ?
C29 C30 H30 118.7 . . ?
C9 N13 H13 117.2 . . ?
C8 N13 H13 117.2 . . ?
C8 N13 C9 125.5(12) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.1(10) . . ?
C28 C29 H29 120.0 . . ?
C14 N14 H14 117.8 . . ?
C15 N14 H14 117.8 . . ?
C15 N14 C14 124.3(11) . . ?
C19 N1 Co1 121.4(7) . . ?
C23 N1 Co1 121.1(7) . . ?
C23 N1 C19 117.3(9) . . ?
N14 C14 H14A 107.2 . . ?
N14 C14 C9 113.4(9) . . ?
N14 C14 C13 109.7(8) . . ?
C9 C14 H14A 107.2 . . ?
C9 C14 C13 111.9(9) . . ?
C13 C14 H14A 107.2 . . ?
N10 C47 H47 118.4 . . ?
N10 C47 C46 123.2(9) . . ?
C46 C47 H47 118.4 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.1(10) . . ?
C53 C54 H54 120.0 . . ?
O6 C48 C49 119.3(13) . . ?
O5 C48 O6 119.1(11) . . ?
O5 C48 C49 121.2(12) . . ?
N3 C25 S004 133.5(9) . . ?
N3 C25 C26 116.9(10) . . ?
C26 C25 S004 109.5(8) . . ?
C40 C41 S007 125.3(10) . . ?
C40 C41 N6 106.1(16) . . ?
C40 C41 S1 124.9(10) . . ?
C40 C41 N8 102.7(19) . . ?
C3 C2 C1 121.4(10) . . ?
C7 C2 C1 123.1(11) . . ?
C7 C2 C3 115.4(11) . . ?
N2 C26 S003 133.2(9) . . ?
C25 C26 S003 110.2(7) . . ?
C25 C26 N2 116.6(10) . . ?
N13 C9 C14 110.0(9) . . ?
N13 C9 H9 108.3 . . ?
N13 C9 C10 110.4(9) . . ?
C14 C9 H9 108.3 . . ?
C10 C9 C14 111.5(9) . . ?
C10 C9 H9 108.3 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C46 C43 C42 119.3(10) . . ?
C44 C43 C46 119.6(10) . . ?
C44 C43 C42 120.9(10) . . ?
C32 C28 C27 119.2(10) . . ?
C32 C28 C29 117.6(9) . . ?
C29 C28 C27 123.2(9) . . ?
C36 C39 S007 119.9(9) . . ?
C36 C39 S2 120.2(8) . . ?
N6 C39 C36 125.9(16) . . ?
N7 C39 C36 127.8(15) . . ?
N5 C38 H38 117.7 . . ?
N5 C38 C37 124.6(11) . . ?
C37 C38 H38 117.7 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(10) . . ?
C56 C55 H55 119.5 . . ?
C70 C71 H71 118.8 . . ?
C70 C71 C72 122.4(11) . . ?
C72 C71 H71 118.8 . . ?
C21 C24 S004 119.2(8) . . ?
N2 C24 S004 118.9(8) . . ?
N2 C24 C21 121.9(9) . . ?
C71 C70 C69 114.8(9) . . ?
C71 C70 C73 125.3(10) . . ?
C69 C70 C73 119.1(9) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 C14 111.2(9) . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C72 C67 C66 121.1(11) . . ?
C68 C67 C72 119.6(11) . . ?
C68 C67 C66 119.0(12) . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 119.1(11) . . ?
C36 C37 H37 120.5 . . ?
N5 C34 H34 119.2 . . ?
C35 C34 N5 121.6(10) . . ?
C35 C34 H34 119.2 . . ?
C41 C40 S009 124.7(9) . . ?
C41 C40 N9 101.8(15) . . ?
C41 C40 S2 123.5(10) . . ?
C41 C40 N7 101.2(16) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 C13 112.6(9) . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C4 C5 C8 116.0(13) . . ?
C6 C5 C4 121.5(13) . . ?
C6 C5 C8 121.8(15) . . ?
C70 C69 H69 118.0 . . ?
C68 C69 C70 123.9(11) . . ?
C68 C69 H69 118.0 . . ?
C55 C56 C59 122.3(11) . . ?
C57 C56 C55 120.0(11) . . ?
C57 C56 C59 117.2(11) . . ?
C71 C72 H72 120.2 . . ?
C67 C72 C71 119.6(11) . . ?
C67 C72 H72 120.2 . . ?
N12 C66 C67 117.4(11) . . ?
O8 C66 N12 123.4(12) . . ?
O8 C66 C67 119.0(12) . . ?
C37 C36 C39 122.2(10) . . ?
C35 C36 C39 121.4(10) . . ?
C35 C36 C37 116.4(10) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C12 C11 C10 111.4(9) . . ?
H11A C11 H11B 108.0 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.7(11) . . ?
C19 C20 H20 120.1 . . ?
O3 C52 C53 115.9(8) . . ?
O4 C52 O3 124.6(9) . . ?
O4 C52 C53 119.5(8) . . ?
N4 C31 C32 124.0(10) . . ?
N4 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C47 C46 H46 120.8 . . ?
C43 C46 C47 118.3(10) . . ?
C43 C46 H46 120.8 . . ?
N11 C60 H60 109.5 . . ?
N11 C60 C61 109.0(10) . . ?
N11 C60 C65 108.9(10) . . ?
C61 C60 H60 109.5 . . ?
C65 C60 H60 109.5 . . ?
C65 C60 C61 110.5(10) . . ?
N10 C45 H45 118.5 . . ?
N10 C45 C44 123.0(10) . . ?
C44 C45 H45 118.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 C9 112.1(10) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C43 C44 C45 118.7(10) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C54 C53 C52 123.0(9) . . ?
C54 C53 C58 119.7(10) . . ?
C58 C53 C52 117.1(9) . . ?
O10 C73 O9 119.6(9) . . ?
O10 C73 C70 120.2(9) . . ?
O9 C73 C70 120.2(8) . . ?
N1 C19 C20 124.1(11) . . ?
N1 C19 H19 117.9 . . ?
C20 C19 H19 117.9 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.8(16) . . ?
C3 C4 H4 121.1 . . ?
C50 C49 C48 118.3(16) . . ?
C18 C49 C48 124.2(17) 1_645 . ?
C18 C49 C50 107.4(17) 1_645 . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.3(12) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 C57 118.6(11) . . ?
C53 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
N13 C8 C5 118.3(13) . . ?
O11 C8 N13 121.6(13) . . ?
O11 C8 C5 119.9(13) . . ?
C67 C68 C69 119.4(12) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 H68 120.3 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 C60 109.7(10) . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
N12 C65 C60 110.8(10) . . ?
N12 C65 H65 108.5 . . ?
N12 C65 C64 108.5(10) . . ?
C60 C65 H65 108.5 . . ?
C64 C65 C60 112.0(11) . . ?
C64 C65 H65 108.5 . . ?
N1 C23 C22 122.7(11) . . ?
N1 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C34 C35 C36 121.4(10) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
N11 C59 C56 118.5(11) . . ?
O7 C59 N11 119.8(12) . . ?
O7 C59 C56 121.7(11) . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C65 C64 C63 113.5(11) . . ?
H64A C64 H64B 107.7 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C2 C3 H3 116.9 . . ?
C4 C3 C2 126.1(13) . . ?
C4 C3 H3 116.9 . . ?
C51 C16 C15 114.9(15) 1_465 . ?
C17 C16 C15 124.5(17) . . ?
C17 C16 C51 114.3(17) . 1_465 ?
C43 C42 S009 117.9(8) . . ?
C43 C42 S1 118.9(8) . . ?
N9 C42 C43 125.3(13) . . ?
N8 C42 C43 123.2(16) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(13) . . ?
C7 C6 H6 119.6 . . ?
N14 C15 C16 115.1(15) . . ?
O12 C15 N14 122.7(14) . . ?
O12 C15 C16 120.0(15) . . ?
C61 C62 H62A 110.1 . . ?
C61 C62 H62B 110.1 . . ?
C61 C62 C63 108.2(13) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
C64 C63 C62 108.8(14) . . ?
C64 C63 H63A 109.9 . . ?
C64 C63 H63B 109.9 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C2 C7 C6 118.1(12) . . ?
C2 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(18) . . ?
C51 C50 H50 119.0 . . ?
C16 C51 H51 121.2 1_645 . ?
C50 C51 C16 117.6(16) . 1_645 ?
C50 C51 H51 121.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(18) . . ?
C18 C17 H17 119.8 . . ?
C49 C18 C17 120.7(19) 1_465 . ?
C49 C18 H18 119.6 1_465 . ?
C17 C18 H18 119.6 . . ?
C42 N9 C40 112.9(19) . . ?
C39 N6 C41 110(2) . . ?
C41 S1 C42 83.6(7) . . ?
C40 S2 C39 85.9(7) . . ?
C42 N8 C41 110(3) . . ?
C39 N7 C40 115(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -0.5(19) . . . . ?
Co1 O1 C1 C2 -179.4(8) . . . . ?
Co1 O3 C52 O4 -44.7(17) . . . . ?
Co1 O3 C52 C53 136.3(10) . . . . ?
Co1 O10 C73 O9 -0.2(10) 1_645 . . . ?
Co1 O10 C73 C70 179.4(8) 1_645 . . . ?
Co1 O9 C73 O10 0.2(9) 1_645 . . . ?
Co1 O9 C73 C70 -179.5(9) 1_645 . . . ?
Co1 N4 C30 C29 175.4(8) 1_665 . . . ?
Co1 N4 C31 C32 -176.1(8) 1_665 . . . ?
Co1 N1 C19 C20 -177.7(11) . . . . ?
Co1 N1 C23 C22 177.1(11) . . . . ?
Co2 O2 C1 O1 51.2(18) . . . . ?
Co2 O2 C1 C2 -129.9(10) . . . . ?
Co2 O4 C52 O3 -9.6(15) . . . . ?
Co2 O4 C52 C53 169.4(7) . . . . ?
Co2 N5 C38 C37 -179.7(10) 1_665 . . . ?
Co2 N5 C34 C35 -178.6(8) 1_665 . . . ?
Co2 O6 C48 O5 3.3(10) . . . . ?
Co2 O6 C48 C49 -170.4(13) . . . . ?
Co2 N10 C47 C46 177.6(8) . . . . ?
Co2 N10 C45 C44 -178.9(8) . . . . ?
Co2 O5 C48 O6 -3.5(11) . . . . ?
Co2 O5 C48 C49 170.1(13) . . . . ?
S003 C27 C28 C32 -178.6(8) . . . . ?
S003 C27 C28 C29 3.5(14) . . . . ?
S004 C25 C26 S003 177.6(5) . . . . ?
S004 C25 C26 N2 -0.9(12) . . . . ?
S007 C39 C36 C37 -170.2(10) . . . . ?
S007 C39 C36 C35 9.6(15) . . . . ?
O1 C1 C2 C3 -5.9(18) . . . . ?
O1 C1 C2 C7 177.1(12) . . . . ?
O3 C52 C53 C54 -23.2(14) . . . . ?
O3 C52 C53 C58 152.4(11) . . . . ?
N3 C27 C28 C32 2.2(15) . . . . ?
N3 C27 C28 C29 -175.7(10) . . . . ?
N3 C25 C26 S003 1.1(12) . . . . ?
N3 C25 C26 N2 -177.4(9) . . . . ?
O2 C1 C2 C3 175.1(13) . . . . ?
O2 C1 C2 C7 -1.8(18) . . . . ?
O4 C52 C53 C54 157.7(10) . . . . ?
O4 C52 C53 C58 -26.7(15) . . . . ?
N5 C38 C37 C36 -1(2) . . . . ?
N5 C34 C35 C36 -1.9(16) . . . . ?
O6 C48 C49 C50 136.9(18) . . . . ?
O6 C48 C49 C18 -4(3) . . . 1_645 ?
C27 S003 C26 N2 176.5(11) . . . . ?
C27 S003 C26 C25 -1.6(8) . . . . ?
C27 N3 C25 S004 -175.1(9) . . . . ?
C27 N3 C25 C26 0.4(13) . . . . ?
N10 C47 C46 C43 0.2(16) . . . . ?
N10 C45 C44 C43 2.5(17) . . . . ?
C21 C22 C23 N1 -1(2) . . . . ?
C21 C20 C19 N1 2(2) . . . . ?
O5 C48 C49 C50 -37(3) . . . . ?
O5 C48 C49 C18 -178(2) . . . 1_645 ?
N4 C30 C29 C28 0.9(17) . . . . ?
N12 C65 C64 C63 -173.8(15) . . . . ?
N11 C60 C61 C62 180.0(13) . . . . ?
N11 C60 C65 N12 -66.4(13) . . . . ?
N11 C60 C65 C64 172.3(11) . . . . ?
C1 C2 C3 C4 -175.4(18) . . . . ?
C1 C2 C7 C6 177.6(12) . . . . ?
C30 N4 C31 C32 0.1(15) . . . . ?
C30 C29 C28 C27 177.5(10) . . . . ?
C30 C29 C28 C32 -0.4(16) . . . . ?
N13 C9 C10 C11 -175.8(11) . . . . ?
N14 C14 C9 N13 -60.7(12) . . . . ?
N14 C14 C9 C10 176.5(10) . . . . ?
N14 C14 C13 C12 -178.9(9) . . . . ?
C14 N14 C15 C16 171.9(13) . . . . ?
C14 N14 C15 O12 -25(3) . . . . ?
C14 C9 C10 C11 -53.2(14) . . . . ?
C14 C13 C12 C11 54.7(13) . . . . ?
C47 N10 C45 C44 -0.5(16) . . . . ?
C54 C55 C56 C57 1.1(19) . . . . ?
C54 C55 C56 C59 -170.7(11) . . . . ?
C54 C53 C58 C57 3(2) . . . . ?
C48 C49 C50 C51 176.8(19) . . . . ?
C25 S004 C24 C21 -179.3(8) . . . . ?
C25 S004 C24 N2 0.2(9) . . . . ?
C25 N3 C27 S003 -1.7(11) . . . . ?
C25 N3 C27 C28 177.6(9) . . . . ?
C41 S007 C39 C36 178.2(9) . . . . ?
C41 C40 N9 C42 11(2) . . . . ?
C41 C40 S2 C39 -6.6(11) . . . . ?
C41 C40 N7 C39 12(3) . . . . ?
C26 S003 C27 N3 2.0(9) . . . . ?
C26 S003 C27 C28 -177.3(8) . . . . ?
C26 N2 C24 S004 -0.7(12) . . . . ?
C26 N2 C24 C21 178.8(9) . . . . ?
C9 N13 C8 C5 -179.6(12) . . . . ?
C9 N13 C8 O11 -5(3) . . . . ?
C9 C14 C13 C12 -52.2(13) . . . . ?
C22 C21 C24 S004 0.9(15) . . . . ?
C22 C21 C24 N2 -178.6(11) . . . . ?
C22 C21 C20 C19 -2.0(18) . . . . ?
C43 C42 N9 C40 175.9(12) . . . . ?
C43 C42 S1 C41 178.7(9) . . . . ?
C43 C42 N8 C41 -178.6(12) . . . . ?
C28 C32 C31 N4 0.4(16) . . . . ?
C39 S007 C41 C40 4.2(13) . . . . ?
C39 C36 C35 C34 -179.5(10) . . . . ?
C38 N5 C34 C35 1.8(15) . . . . ?
C38 C37 C36 C39 -178.9(11) . . . . ?
C38 C37 C36 C35 1.3(17) . . . . ?
C55 C54 C53 C52 176.2(10) . . . . ?
C55 C54 C53 C58 0.7(18) . . . . ?
C55 C56 C57 C58 3(2) . . . . ?
C55 C56 C59 N11 -59.4(17) . . . . ?
C55 C56 C59 O7 120.8(15) . . . . ?
C71 C70 C69 C68 -3.6(16) . . . . ?
C71 C70 C73 O10 179.8(10) . . . . ?
C71 C70 C73 O9 -0.5(16) . . . . ?
C24 S004 C25 N3 176.1(11) . . . . ?
C24 S004 C25 C26 0.4(8) . . . . ?
C24 C21 C22 C23 178.7(11) . . . . ?
C24 C21 C20 C19 -179.3(12) . . . . ?
C24 N2 C26 S003 -177.0(9) . . . . ?
C24 N2 C26 C25 1.0(13) . . . . ?
C70 C71 C72 C67 -7.2(19) . . . . ?
C70 C69 C68 C67 3.2(19) . . . . ?
C13 C14 C9 N13 174.6(9) . . . . ?
C13 C14 C9 C10 51.7(13) . . . . ?
C13 C12 C11 C10 -56.2(13) . . . . ?
C37 C36 C35 C34 0.3(16) . . . . ?
C34 N5 C38 C37 -0.2(18) . . . . ?
C40 S009 C42 C43 -176.8(9) . . . . ?
C40 C41 N6 C39 2(3) . . . . ?
C40 C41 S1 C42 4.5(11) . . . . ?
C40 C41 N8 C42 -4(2) . . . . ?
C12 C11 C10 C9 55.2(14) . . . . ?
C5 C4 C3 C2 -5(3) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C69 C70 C73 O10 -11.4(15) . . . . ?
C69 C70 C73 O9 168.3(9) . . . . ?
C56 C57 C58 C53 -5(2) . . . . ?
C72 C71 C70 C69 5.5(16) . . . . ?
C72 C71 C70 C73 174.8(11) . . . . ?
C72 C67 C66 N12 -54.2(17) . . . . ?
C72 C67 C66 O8 129.9(16) . . . . ?
C72 C67 C68 C69 -4.4(19) . . . . ?
C66 N12 C65 C60 121.7(13) . . . . ?
C66 N12 C65 C64 -114.9(15) . . . . ?
C66 C67 C72 C71 -168.4(11) . . . . ?
C66 C67 C68 C69 170.5(11) . . . . ?
C36 C39 N6 C41 178.7(13) . . . . ?
C36 C39 S2 C40 -177.5(9) . . . . ?
C36 C39 N7 C40 176.1(14) . . . . ?
C20 C21 C22 C23 1.5(19) . . . . ?
C20 C21 C24 S004 178.0(9) . . . . ?
C20 C21 C24 N2 -1.5(15) . . . . ?
C52 C53 C58 C57 -172.5(12) . . . . ?
C31 N4 C30 C29 -0.8(15) . . . . ?
C31 C32 C28 C27 -178.2(9) . . . . ?
C31 C32 C28 C29 -0.2(15) . . . . ?
C46 C43 C44 C45 -3.1(16) . . . . ?
C46 C43 C42 S009 -168.7(8) . . . . ?
C46 C43 C42 N9 175.2(19) . . . . ?
C46 C43 C42 S1 0.5(13) . . . . ?
C46 C43 C42 N8 7(2) . . . . ?
C60 N11 C59 C56 179.4(10) . . . . ?
C60 N11 C59 O7 -0.8(19) . . . . ?
C60 C61 C62 C63 64.0(17) . . . . ?
C60 C65 C64 C63 -51(2) . . . . ?
C45 N10 C47 C46 -0.8(15) . . . . ?
C44 C43 C46 C47 1.8(15) . . . . ?
C44 C43 C42 S009 6.4(14) . . . . ?
C44 C43 C42 N9 -10(2) . . . . ?
C44 C43 C42 S1 175.6(9) . . . . ?
C44 C43 C42 N8 -178.4(19) . . . . ?
C53 C54 C55 C56 -2.9(18) . . . . ?
C73 C70 C69 C68 -173.5(10) . . . . ?
C19 N1 C23 C22 1(2) . . . . ?
C4 C5 C8 N13 156.7(17) . . . . ?
C4 C5 C8 O11 -18(3) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C49 C50 C51 C16 4(3) . . . 1_645 ?
C57 C56 C59 N11 128.6(14) . . . . ?
C57 C56 C59 O7 -51.2(18) . . . . ?
C8 N13 C9 C14 102.9(15) . . . . ?
C8 N13 C9 C10 -133.6(14) . . . . ?
C8 C5 C4 C3 175.9(17) . . . . ?
C8 C5 C6 C7 -173.3(15) . . . . ?
C68 C67 C72 C71 6.4(19) . . . . ?
C68 C67 C66 N12 131.0(13) . . . . ?
C68 C67 C66 O8 -44.9(19) . . . . ?
C61 C60 C65 N12 173.9(11) . . . . ?
C61 C60 C65 C64 52.6(15) . . . . ?
C61 C62 C63 C64 -60.3(18) . . . . ?
C65 N12 C66 C67 175.7(11) . . . . ?
C65 N12 C66 O8 -9(2) . . . . ?
C65 C60 C61 C62 -60.4(16) . . . . ?
C65 C64 C63 C62 54(2) . . . . ?
C23 N1 C19 C20 -2(2) . . . . ?
C59 N11 C60 C61 -134.3(13) . . . . ?
C59 N11 C60 C65 105.1(14) . . . . ?
C59 C56 C57 C58 175.1(13) . . . . ?
C3 C2 C7 C6 0(2) . . . . ?
C16 C17 C18 C49 -25(4) . . . 1_465 ?
C42 S009 C40 C41 -11.2(12) . . . . ?
C42 C43 C46 C47 177.0(9) . . . . ?
C42 C43 C44 C45 -178.2(10) . . . . ?
C6 C5 C4 C3 5(3) . . . . ?
C6 C5 C8 N13 -33(2) . . . . ?
C6 C5 C8 O11 152.8(19) . . . . ?
C15 N14 C14 C9 114.7(16) . . . . ?
C15 N14 C14 C13 -119.4(16) . . . . ?
C15 C16 C17 C18 -163(2) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C51 C16 C15 N14 149(2) 1_465 . . . ?
C51 C16 C15 O12 -15(3) 1_465 . . . ?
C51 C16 C17 C18 -12(3) 1_465 . . . ?
C17 C16 C15 N14 -61(3) . . . . ?
C17 C16 C15 O12 136(3) . . . . ?
C18 C49 C50 C51 -36(3) 1_645 . . . ?
N6 C39 C36 C37 -169(2) . . . . ?
N6 C39 C36 C35 11(3) . . . . ?
S2 C39 C36 C37 16.6(15) . . . . ?
S2 C39 C36 C35 -163.6(8) . . . . ?
N7 C39 C36 C37 3(3) . . . . ?
N7 C39 C36 C35 -178(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.357 -0.089 0.037 464.2 141.3 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.967(7)
2 0.033(7)

_twin_special_details            
;
Component 2 rotated by 70.0678° 
 around [0.68 -0.45 -0.58] (reciprocal) or [0.87 -0.37 -0.33] (direct)
;

# start Validation Reply Form
_vrf_PLAT430_compound_4          
;
PROBLEM: Short Inter D...A Contact  S004     ..O5       .       2.79 Ang.  
RESPONSE: This is due to the positional disorder of the nitrogen and sulfur atoms on the thiazolo-[5,4-d]-thiazole ring. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_compound_2_R
_database_code_depnum_ccdc_archive 'CCDC 2022397'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 Co2 N8 O12, C3 H7 N O'
_chemical_formula_sum            'C71 H67 Co2 N9 O13'
_chemical_formula_weight         1372.19
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2097(2)
_cell_length_b                   11.18360(10)
_cell_length_c                   17.09640(10)
_cell_angle_alpha                85.6720(10)
_cell_angle_beta                 82.6900(10)
_cell_angle_gamma                83.4170(10)
_cell_volume                     1731.75(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8980
_cell_measurement_theta_min      3.9650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.316
_exptl_absorpt_correction_T_min  0.61401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52918
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.609
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                12608
_reflns_number_total             13600
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.008(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         13600
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1210P)²+1.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C0AA) = Uanis(C19) = Uanis(C1AA) = Uanis(C02C) = Uanis(C02B)
= Uanis(C01Q) = Uanis(C023)
Uanis(C02L) = Uanis(C02K) = Uanis(C6) = Uanis(C02J) = Uanis(C025) = Uanis(C01T)
Uanis(C2) = Uanis(C1) = Uanis(C9) = Uanis(C5) = Uanis(C3) = Uanis(C2AA)
Uanis(C13) = Uanis(C7AA) = Uanis(C9AA) = Uanis(C10) = Uanis(C0BA) = Uanis(C20)
Uanis(C01K) = Uanis(C02G) = Uanis(C022) = Uanis(C01P) = Uanis(C013) =
Uanis(C00Z)
Uanis(C02F) = Uanis(C12) = Uanis(C8)
Uanis(C3AA) = Uanis(C5AA) = Uanis(C01F)
Uanis(C10) = Uanis(C00S)
Uanis(C4AA) = Uanis(N1) = Uanis(N01L) = Uanis(C02H) = Uanis(C020) = Uanis(C7) =
Uanis(C01I) = Uanis(C3AA) = Uanis(C01Y) = Uanis(C5AA) = Uanis(C01F) =
Uanis(C016) = Uanis(C029) = Uanis(C14)
3. Others
 Sof(C01Q)=Sof(H01Q)=Sof(C023)=Sof(H023)=Sof(C02B)=Sof(H02G)=Sof(C02C)=
 Sof(H02H)=1-FVAR(1)
 Sof(C4)=Sof(H4)=Sof(C0AA)=Sof(H0AA)=Sof(C19)=Sof(H19)=Sof(C1AA)=Sof(H1AA)=
 FVAR(1)
 Sof(C00Z)=Sof(H00Z)=Sof(C013)=Sof(H013)=Sof(C01I)=Sof(H01I)=Sof(O01J)=
 Sof(C01K)=Sof(N01L)=Sof(H01L)=Sof(C01P)=Sof(C01T)=Sof(H01T)=Sof(C01Y)=
 Sof(H01Y)=Sof(C020)=Sof(C022)=Sof(H022)=Sof(C025)=Sof(H02C)=Sof(H02D)=
 Sof(C029)=Sof(H029)=Sof(O02A)=Sof(C02D)=Sof(C02G)=Sof(H02K)=Sof(C02H)=
 Sof(N02I)=Sof(H02L)=Sof(C02J)=Sof(H02M)=Sof(H02N)=Sof(C02K)=Sof(H02O)=
 Sof(H02P)=Sof(C02L)=Sof(H02Q)=Sof(C6)=Sof(H6A)=Sof(H6B)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2AA)=
 Sof(H2AA)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C3AA)=
 Sof(H3AA)=Sof(C7)=Sof(C14)=Sof(H14)=Sof(N1)=Sof(H1)=Sof(O2)=Sof(C4AA)=Sof(O1)=
 Sof(N2)=Sof(H2A)=Sof(C7AA)=Sof(H7AA)=Sof(C10)=Sof(C6AA)=Sof(C13)=Sof(C20)=
 Sof(H20)=Sof(C0BA)=Sof(H0BA)=Sof(C9AA)=Sof(H9AA)=Sof(C5AA)=Sof(H5AA)=FVAR(2)
 Fixed Sof: O00H(0.5) O00O(0.5) O0AA(0.5) O1AA(0.5)
4.a Ternary CH refined with riding coordinates:
 C01A(H01A), C01O(H01O), C01T(H01T), C02L(H02Q), C2(H2), C2AA(H2AA)
4.b Secondary CH2 refined with riding coordinates:
 C01H(H01D,H01F), C024(H02A,H02B), C025(H02C,H02D), C027(H02E,H02F), C02E(H02I,
 H02J), C02J(H02M,H02N), C02K(H02O,H02P), C6(H6A,H6B), C1(H1A,H1B), C3(H3A,H3B),
  C5(H5A,H5B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 N008(H008), C00C(H00C), C00E(H00E), C00G(H00G), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00Q(H00Q), N00R(H00R), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E),
 C01G(H01G), C01I(H01I), N01L(H01L), C01Q(H01Q), C01R(H01R), C01U(H01U),
 C01Y(H01Y), C01Z(H01Z), C022(H022), C023(H023), C028(H028), C029(H029),
 C02B(H02G), C02C(H02H), C02F(H02R), C02G(H02K), N02I(H02L), C4(H4), C0AA(H0AA),
  C19(H19), C1AA(H1AA), C3AA(H3AA), C14(H14), N1(H1), N2(H2A), C7AA(H7AA),
 C20(H20), C0BA(H0BA), C9AA(H9AA), C5AA(H5AA)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.21056(9) 0.66805(6) 0.55471(5) 0.0306(2) Uani 1 1 d . . . . .
Co02 Co 0.04405(9) 0.42947(6) 0.43489(5) 0.0305(2) Uani 1 1 d . . . . .
O003 O 0.0035(6) 0.3730(4) 0.5516(3) 0.0388(10) Uani 1 1 d . . . . .
O004 O 0.0641(5) 0.5481(4) 0.5842(3) 0.0428(11) Uani 1 1 d . . . . .
N005 N 1.0278(6) -0.1918(4) 0.5621(3) 0.0343(11) Uani 1 1 d . . . . .
O006 O 0.3354(5) -0.1880(4) 0.5786(3) 0.0394(10) Uani 1 1 d . . . . .
C007 C 0.4555(7) 0.0984(5) 0.4067(4) 0.0340(13) Uani 1 1 d . . . . .
N008 N 0.3579(11) 0.1040(6) 0.9494(4) 0.069(2) Uani 1 1 d . . . . .
H008 H 0.3341 0.0329 0.9641 0.082 Uiso 1 1 calc R U . . .
N009 N 0.8772(6) -0.4209(5) 0.4368(3) 0.0353(11) Uani 1 1 d . . . . .
C00A C 0.0312(7) 0.4420(5) 0.6021(4) 0.0322(12) Uani 1 1 d . . . . .
O00B O 0.2439(6) -0.3058(4) 0.6758(3) 0.0419(11) Uani 1 1 d . . . . .
C00C C 0.4632(8) 0.2059(5) 0.3591(4) 0.0359(13) Uani 1 1 d . . . . .
H00C H 0.5421 0.2144 0.3201 0.043 Uiso 1 1 calc R U . . .
O00D O 0.2432(6) 0.7050(4) 0.4358(3) 0.0410(10) Uani 1 1 d . . . . .
C00E C 0.2294(8) 0.1893(6) 0.4710(5) 0.0459(17) Uani 1 1 d . . . . .
H00E H 0.1490 0.1828 0.5094 0.055 Uiso 1 1 calc R U . . .
O00F O 0.1857(5) 0.5424(4) 0.3836(3) 0.0444(11) Uani 1 1 d . . . . .
C00G C 0.7112(9) 0.1190(6) 0.5887(5) 0.0506(18) Uani 1 1 d . . . . .
H00G H 0.6461 0.1204 0.6350 0.061 Uiso 1 1 calc R U . . .
O00H O 0.9377(17) 1.2771(12) 0.4055(8) 0.036(3) Uani 0.5 1 d . . P A 2
N00I N 0.3855(6) 0.5246(5) 0.5492(3) 0.0382(12) Uani 1 1 d . . . . .
C00J C 0.4801(8) 0.5000(6) 0.4848(4) 0.0415(15) Uani 1 1 d . . . . .
H00J H 0.4754 0.5533 0.4406 0.050 Uiso 1 1 calc R U . . .
C00K C 0.3511(7) 0.2998(5) 0.3710(4) 0.0341(12) Uani 1 1 d . . . . .
H00K H 0.3571 0.3703 0.3388 0.041 Uiso 1 1 calc R U . . .
C00L C 0.3378(8) -0.1292(6) 0.7093(4) 0.0420(14) Uani 1 1 d . . . . .
C00M C 0.7795(8) -0.2377(6) 0.3714(4) 0.0383(14) Uani 1 1 d . . . . .
H00M H 0.7797 -0.1865 0.3259 0.046 Uiso 1 1 calc R U . . .
C00N C 0.6931(7) -0.2877(6) 0.5060(4) 0.0357(13) Uani 1 1 d . . . . .
H00N H 0.6334 -0.2710 0.5529 0.043 Uiso 1 1 calc R U . . .
O00O O 1.0040(13) 1.4015(9) 0.3050(7) 0.042(2) Uani 0.5 1 d . . P A 2
C00P C 0.0226(7) 0.3964(5) 0.6868(4) 0.0343(12) Uani 1 1 d . . . . .
C00Q C 0.3974(9) 0.4445(7) 0.6114(5) 0.0524(19) Uani 1 1 d . . . . .
H00Q H 0.3341 0.4585 0.6574 0.063 Uiso 1 1 calc R U . . .
N00R N 0.1435(9) 0.3041(6) 0.9637(4) 0.0606(18) Uani 1 1 d . . . . .
H00R H 0.1732 0.3717 0.9447 0.073 Uiso 1 1 calc R U . . .
C00S C 0.9462(12) 1.3217(10) 0.3187(7) 0.078(3) Uani 1 1 d . . . . .
C00T C 0.5909(9) 0.3172(6) 0.5453(5) 0.0470(17) Uani 1 1 d . . . . .
O00U O -0.0222(8) 0.1722(5) 0.9544(3) 0.0657(16) Uani 1 1 d . . . . .
C00V C 0.3345(9) 0.0920(6) 0.4632(5) 0.0464(17) Uani 1 1 d . . . . .
H00V H 0.3244 0.0223 0.4958 0.056 Uiso 1 1 calc R U . . .
C00W C 0.6869(8) -0.2071(6) 0.4404(4) 0.0364(13) Uani 1 1 d . . . . .
C00X C 0.9257(9) 0.0016(6) 0.5145(5) 0.0474(17) Uani 1 1 d . . . . .
H00X H 0.9280 0.0630 0.4746 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.5817(8) -0.0972(6) 0.4471(4) 0.0372(13) Uani 1 1 d . . . . .
H00Y H 0.5148 -0.0937 0.4927 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.821(2) 1.1664(17) 0.1528(10) 0.064(3) Uani 0.612(9) 1 d . . P A 1
H00Z H 0.7769 1.1920 0.1075 0.076 Uiso 0.612(9) 1 calc R U P A 1
C010 C 0.0305(8) 0.3103(6) 0.8442(4) 0.0434(14) Uani 1 1 d . . . . .
O011 O 0.4301(11) 0.2347(7) 0.8431(4) 0.089(3) Uani 1 1 d . . . . .
C012 C 0.6985(9) 0.2115(6) 0.5376(5) 0.0505(18) Uani 1 1 d . . . . .
H012 H 0.7648 0.2096 0.4918 0.061 Uiso 1 1 calc R U . . .
C013 C 0.845(3) 1.2481(19) 0.2048(10) 0.064(3) Uani 0.612(9) 1 d . . P A 1
H013 H 0.8046 1.3273 0.1961 0.076 Uiso 0.612(9) 1 calc R U P A 1
C014 C 0.9269(9) -0.1831(6) 0.6237(4) 0.0438(16) Uani 1 1 d . . . . .
H014 H 0.9259 -0.2465 0.6622 0.053 Uiso 1 1 calc R U . . .
C015 C 0.0470(9) 0.2552(6) 0.9271(4) 0.0501(17) Uani 1 1 d . . . . .
C016 C 0.2542(10) 0.6462(7) 0.2331(4) 0.0521(10) Uani 1 1 d . . . . .
H016 H 0.1753 0.6006 0.2359 0.063 Uiso 1 1 calc R U . A 2
C017 C -0.0065(8) 0.2788(5) 0.7103(3) 0.0399(13) Uani 1 1 d . . . . .
H017 H -0.0285 0.2286 0.6734 0.048 Uiso 1 1 calc R U . . .
C018 C -0.0029(9) 0.2360(5) 0.7888(4) 0.0455(15) Uani 1 1 d . . . . .
H018 H -0.0229 0.1574 0.8041 0.055 Uiso 1 1 calc R U . . .
C019 C 0.0501(7) 0.4724(5) 0.7441(4) 0.0356(12) Uani 1 1 d . . . . .
H019 H 0.0650 0.5523 0.7295 0.043 Uiso 1 1 calc R U . . .
C01A C 0.3577(13) 0.1896(8) 1.0098(5) 0.070(3) Uani 1 1 d . . . . .
H01A H 0.4182 0.2536 0.9878 0.084 Uiso 1 1 calc R U . . .
C01B C 0.8703(8) -0.3453(6) 0.3721(4) 0.0361(13) Uani 1 1 d . . . . .
H01B H 0.9291 -0.3661 0.3257 0.043 Uiso 1 1 calc R U . . .
C01C C 0.5843(9) 0.4004(6) 0.4797(5) 0.0461(17) Uani 1 1 d . . . . .
H01C H 0.6488 0.3889 0.4338 0.055 Uiso 1 1 calc R U . . .
N01D N 0.2356(6) 0.2938(4) 0.4264(3) 0.0355(11) Uani 1 1 d . . . . .
C01E C 0.4973(10) 0.3428(7) 0.6112(6) 0.057(2) Uani 1 1 d . . . . .
H01E H 0.5006 0.2915 0.6565 0.068 Uiso 1 1 calc R U . . .
C01F C 0.2922(10) 0.6913(7) 0.2997(4) 0.0521(10) Uani 1 1 d . . . . .
C01G C 0.0550(8) 0.4300(6) 0.8212(4) 0.0410(13) Uani 1 1 d . . . . .
H01G H 0.0746 0.4808 0.8584 0.049 Uiso 1 1 calc R U . . .
C01H C 0.2048(12) 0.3390(8) 1.0962(5) 0.066(2) Uani 1 1 d . . . . .
H01D H 0.1054 0.3739 1.1130 0.079 Uiso 1 1 calc R U . . .
H01F H 0.2611 0.4035 1.0725 0.079 Uiso 1 1 calc R U . . .
C01I C 0.4263(18) 0.8303(12) 0.2186(7) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
H01I H 0.4911 0.8892 0.2125 0.063 Uiso 0.612(9) 1 calc R U P A 1
O01J O 0.8061(19) 0.8567(11) 0.1554(6) 0.069(4) Uani 0.612(9) 1 d . . P A 1
C01K C 0.861(2) 1.0497(17) 0.1690(10) 0.064(3) Uani 0.612(9) 1 d . . P A 1
N01L N 0.5858(16) 0.8302(11) 0.0577(6) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
H01L H 0.6361 0.8150 0.0970 0.063 Uiso 0.612(9) 1 calc R U P A 1
C01M C 0.3051(7) -0.2133(5) 0.6510(4) 0.0349(13) Uani 1 1 d . . . . .
C01N C 0.3943(14) 0.1317(9) 0.8705(6) 0.074(3) Uani 1 1 d . . . . .
C01O C 0.2008(11) 0.2471(7) 1.0351(4) 0.061(2) Uani 1 1 d . . . . .
H01O H 0.1393 0.1843 1.0581 0.073 Uiso 1 1 calc R U . . .
C01P C 0.926(4) 1.223(3) 0.2702(17) 0.064(3) Uani 0.612(9) 1 d . . P A 1
C01Q C 0.329(2) -0.0023(16) 0.6818(9) 0.057(2) Uani 0.517(10) 1 d . . P B 1
H01Q H 0.3122 0.0219 0.6301 0.068 Uiso 0.517(10) 1 calc R U P B 1
C01R C 0.7881(7) -0.3927(6) 0.5018(4) 0.0357(13) Uani 1 1 d . . . . .
H01R H 0.7898 -0.4459 0.5463 0.043 Uiso 1 1 calc R U . . .
C01S C 0.3793(12) 0.0376(9) 0.8154(5) 0.067(2) Uani 1 1 d . . . . .
C01T C 0.816(2) 0.8834(14) -0.0110(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H01T H 0.8672 0.8080 0.0090 0.078 Uiso 0.612(9) 1 calc R U P A 1
C01U C 0.5721(8) -0.0032(6) 0.3953(4) 0.0370(13) Uani 1 1 d . . . . .
H01U H 0.6407 -0.0012 0.3505 0.044 Uiso 1 1 calc R U . . .
O01W O 0.3312(11) 0.5032(8) 0.9146(7) 0.107(3) Uani 1 1 d . . . . .
C01X C 0.2339(8) 0.6425(6) 0.3792(4) 0.0387(14) Uani 1 1 d . . . . .
C01Y C 0.372(2) 0.7897(13) 0.2931(9) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
H01Y H 0.3880 0.8270 0.3376 0.063 Uiso 0.612(9) 1 calc R U P A 1
C01Z C 0.8225(9) -0.0855(7) 0.6346(4) 0.0487(17) Uani 1 1 d . . . . .
H01Z H 0.7530 -0.0846 0.6791 0.058 Uiso 1 1 calc R U . . .
C020 C 0.3848(19) 0.7833(12) 0.1504(7) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
C021 C 0.8211(9) 0.0122(6) 0.5786(5) 0.0459(17) Uani 1 1 d . . . . .
C022 C 0.953(2) 1.1004(19) 0.2921(11) 0.064(3) Uani 0.612(9) 1 d . . P A 1
H022 H 0.9878 1.0750 0.3399 0.076 Uiso 0.612(9) 1 calc R U P A 1
C023 C 0.346(2) 0.0802(16) 0.7343(8) 0.057(2) Uani 0.517(10) 1 d . . P B 1
H023 H 0.3363 0.1622 0.7194 0.068 Uiso 0.517(10) 1 calc R U P B 1
C024 C 0.2748(13) 0.2790(10) 1.1680(5) 0.075(3) Uani 1 1 d . . . . .
H02A H 0.2780 0.3388 1.2059 0.090 Uiso 1 1 calc R U . . .
H02B H 0.2155 0.2175 1.1935 0.090 Uiso 1 1 calc R U . . .
C025 C 0.897(2) 0.9202(13) -0.0933(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H02C H 0.8475 0.9955 -0.1134 0.078 Uiso 0.612(9) 1 calc R U P A 1
H02D H 0.9966 0.9337 -0.0872 0.078 Uiso 0.612(9) 1 calc R U P A 1
N026 N 0.5505(12) 0.4854(11) 0.8394(13) 0.147(7) Uani 1 1 d . . . . .
C027 C 0.4239(15) 0.1266(11) 1.0829(6) 0.091(4) Uani 1 1 d . . . . .
H02E H 0.3636 0.0648 1.1068 0.109 Uiso 1 1 calc R U . . .
H02F H 0.5223 0.0885 1.0673 0.109 Uiso 1 1 calc R U . . .
C028 C 1.0278(9) -0.0985(6) 0.5077(4) 0.0429(16) Uani 1 1 d . . . . .
H028 H 1.0991 -0.1016 0.4640 0.051 Uiso 1 1 calc R U . . .
C029 C 0.2869(18) 0.6964(12) 0.1594(8) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
H029 H 0.2456 0.6736 0.1167 0.063 Uiso 0.612(9) 1 calc R U P A 1
O02A O 0.3554(18) 0.8502(10) 0.0204(6) 0.067(3) Uani 0.612(9) 1 d . . P A 1
C02B C 0.404(2) -0.0808(14) 0.8283(8) 0.057(2) Uani 0.517(10) 1 d . . P B 1
H02G H 0.4444 -0.1110 0.8739 0.068 Uiso 0.517(10) 1 calc R U P B 1
C02C C 0.372(2) -0.1624(15) 0.7766(8) 0.057(2) Uani 0.517(10) 1 d . . P B 1
H02H H 0.3769 -0.2440 0.7927 0.068 Uiso 0.517(10) 1 calc R U P B 1
C02D C 0.827(3) 0.9531(15) 0.1215(10) 0.062(5) Uani 0.612(9) 1 d . . P A 1
C02E C 0.4294(15) 0.2224(12) 1.1427(6) 0.093(4) Uani 1 1 d . . . . .
H02I H 0.4732 0.1850 1.1884 0.111 Uiso 1 1 calc R U . . .
H02J H 0.4897 0.2841 1.1185 0.111 Uiso 1 1 calc R U . . .
C02F C 0.416(2) 0.5096(18) 0.8503(18) 0.166(5) Uani 1 1 d . . . . .
H02R H 0.3703 0.5358 0.8056 0.199 Uiso 1 1 calc R U . . .
C02G C 0.926(2) 1.0171(16) 0.2403(9) 0.064(3) Uani 0.612(9) 1 d . . P A 1
H02K H 0.9520 0.9357 0.2529 0.076 Uiso 0.612(9) 1 calc R U P A 1
C02H C 0.4399(19) 0.8243(11) 0.0702(7) 0.0521(10) Uani 0.612(9) 1 d . . P A 1
N02I N 0.8265(18) 0.9780(12) 0.0431(7) 0.054(3) Uani 0.612(9) 1 d . . P A 1
H02L H 0.8328 1.0509 0.0241 0.065 Uiso 0.612(9) 1 calc R U P A 1
C02J C 0.901(2) 0.8243(13) -0.1536(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H02M H 0.9447 0.8537 -0.2050 0.078 Uiso 0.612(9) 1 calc R U P A 1
H02N H 0.9596 0.7514 -0.1372 0.078 Uiso 0.612(9) 1 calc R U P A 1
C02K C 0.658(2) 0.7641(13) -0.0779(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H02O H 0.5573 0.7566 -0.0853 0.078 Uiso 0.612(9) 1 calc R U P A 1
H02P H 0.7009 0.6869 -0.0567 0.078 Uiso 0.612(9) 1 calc R U P A 1
C02L C 0.662(2) 0.8611(13) -0.0191(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H02Q H 0.6110 0.9364 -0.0398 0.078 Uiso 0.612(9) 1 calc R U P A 1
C6 C 0.746(2) 0.7975(13) -0.1586(7) 0.0650(19) Uani 0.612(9) 1 d . . P A 1
H6A H 0.7501 0.7314 -0.1926 0.078 Uiso 0.612(9) 1 calc R U P A 1
H6B H 0.6937 0.8676 -0.1832 0.078 Uiso 0.612(9) 1 calc R U P A 1
C8 C 0.641(2) 0.4318(18) 0.8957(15) 0.166(5) Uani 1 1 d . . . . .
H8A H 0.5960 0.4498 0.9478 0.249 Uiso 1 1 calc R U . . .
H8B H 0.7353 0.4629 0.8860 0.249 Uiso 1 1 calc R U . . .
H8C H 0.6547 0.3460 0.8915 0.249 Uiso 1 1 calc R U . . .
C12 C 0.626(2) 0.4960(18) 0.7637(16) 0.166(5) Uani 1 1 d . . . . .
H12A H 0.6990 0.4283 0.7561 0.249 Uiso 1 1 calc R U . . .
H12B H 0.6720 0.5692 0.7572 0.249 Uiso 1 1 calc R U . . .
H12C H 0.5573 0.4976 0.7255 0.249 Uiso 1 1 calc R U . . .
C4 C 0.417(3) 0.0524(16) 0.7460(9) 0.057(2) Uani 0.483(10) 1 d . . P B 2
H4 H 0.4621 0.1213 0.7275 0.068 Uiso 0.483(10) 1 calc R U P B 2
C0AA C 0.397(3) -0.0298(17) 0.6924(10) 0.057(2) Uani 0.483(10) 1 d . . P B 2
H0AA H 0.4295 -0.0117 0.6395 0.068 Uiso 0.483(10) 1 calc R U P B 2
C19 C 0.311(2) -0.0783(15) 0.8496(9) 0.057(2) Uani 0.483(10) 1 d . . P B 2
H19 H 0.2881 -0.0941 0.9037 0.068 Uiso 0.483(10) 1 calc R U P B 2
C1AA C 0.286(2) -0.1575(15) 0.7953(9) 0.057(2) Uani 0.483(10) 1 d . . P B 2
H1AA H 0.2380 -0.2258 0.8114 0.068 Uiso 0.483(10) 1 calc R U P B 2
C1 C 0.757(3) 0.732(2) -0.0749(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H1A H 0.7900 0.6539 -0.0509 0.082 Uiso 0.388(9) 1 calc R U P A 2
H1B H 0.6580 0.7293 -0.0875 0.082 Uiso 0.388(9) 1 calc R U P A 2
C2 C 0.756(4) 0.829(2) -0.0151(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H2 H 0.7085 0.9051 -0.0369 0.082 Uiso 0.388(9) 1 calc R U P A 2
C3 C 1.006(3) 0.878(2) -0.0779(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H3A H 1.1057 0.8839 -0.0666 0.082 Uiso 0.388(9) 1 calc R U P A 2
H3B H 0.9684 0.9554 -0.1004 0.082 Uiso 0.388(9) 1 calc R U P A 2
C2AA C 0.912(3) 0.848(2) -0.0016(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H2AA H 0.9566 0.7730 0.0224 0.082 Uiso 0.388(9) 1 calc R U P A 2
C5 C 1.012(3) 0.784(2) -0.1385(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H5A H 1.0674 0.7101 -0.1206 0.082 Uiso 0.388(9) 1 calc R U P A 2
H5B H 1.0633 0.8130 -0.1882 0.082 Uiso 0.388(9) 1 calc R U P A 2
C9 C 0.859(3) 0.757(2) -0.1520(12) 0.068(4) Uani 0.388(9) 1 d . . P A 2
H9A H 0.8690 0.6869 -0.1834 0.082 Uiso 0.388(9) 1 calc R U P A 2
H9B H 0.8134 0.8245 -0.1822 0.082 Uiso 0.388(9) 1 calc R U P A 2
C3AA C 0.491(3) 0.7972(19) 0.2167(11) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
H3AA H 0.5676 0.8445 0.2153 0.063 Uiso 0.388(9) 1 calc R U P A 2
C7 C 0.456(3) 0.7568(19) 0.1482(11) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
C14 C 0.347(3) 0.674(2) 0.1547(12) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
H14 H 0.3316 0.6367 0.1101 0.063 Uiso 0.388(9) 1 calc R U P A 2
N1 N 0.670(2) 0.7963(15) 0.0597(9) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
H1 H 0.7148 0.7744 0.1005 0.063 Uiso 0.388(9) 1 calc R U P A 2
O2 O 0.451(3) 0.827(2) 0.0108(9) 0.075(6) Uani 0.388(9) 1 d . . P A 2
C4AA C 0.529(3) 0.800(2) 0.0652(11) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
O1 O 0.901(3) 0.8171(14) 0.1653(10) 0.081(7) Uani 0.388(9) 1 d . . P A 2
N2 N 0.915(3) 0.9440(16) 0.0525(11) 0.057(6) Uani 0.388(9) 1 d . . P A 2
H2A H 0.9214 1.0170 0.0337 0.068 Uiso 0.388(9) 1 calc R U P A 2
C7AA C 0.994(3) 1.006(2) 0.2445(14) 0.066(5) Uani 0.388(9) 1 d . . P A 2
H7AA H 1.0370 0.9290 0.2592 0.079 Uiso 0.388(9) 1 calc R U P A 2
C10 C 0.909(6) 1.218(6) 0.269(4) 0.078(3) Uani 0.388(9) 1 d . . P A 2
C6AA C 0.910(4) 0.919(2) 0.1296(13) 0.056(7) Uani 0.388(9) 1 d . . P A 2
C13 C 0.926(3) 1.028(2) 0.1772(15) 0.066(5) Uani 0.388(9) 1 d . . P A 2
C20 C 0.880(3) 1.143(2) 0.1517(16) 0.066(5) Uani 0.388(9) 1 d . . P A 2
H20 H 0.8473 1.1522 0.1020 0.079 Uiso 0.388(9) 1 calc R U P A 2
C0BA C 0.875(4) 1.254(3) 0.1923(16) 0.066(5) Uani 0.388(9) 1 d . . P A 2
H0BA H 0.8540 1.3325 0.1715 0.079 Uiso 0.388(9) 1 calc R U P A 2
C9AA C 0.996(4) 1.105(3) 0.2895(18) 0.066(5) Uani 0.388(9) 1 d . . P A 2
H9AA H 1.0523 1.0990 0.3316 0.079 Uiso 0.388(9) 1 calc R U P A 2
O0AA O 0.944(2) 1.4379(12) 0.2743(7) 0.079(5) Uani 0.5 1 d . . P A 1
O1AA O 0.9542(16) 1.3132(11) 0.3797(9) 0.039(3) Uani 0.5 1 d . . P A 1
C5AA C 0.409(3) 0.766(2) 0.2885(15) 0.0521(10) Uani 0.388(9) 1 d . . P A 2
H5AA H 0.4329 0.7977 0.3333 0.063 Uiso 0.388(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O004 2.003(5) . ?
Co01 N005 2.162(5) 1_465 ?
Co01 O006 2.174(5) 1_565 ?
Co01 O00B 2.178(5) 1_565 ?
Co01 O00D 2.035(5) . ?
Co01 N00I 2.138(5) . ?
Co01 C01M 2.488(6) 1_565 ?
Co02 O003 2.049(4) . ?
Co02 N009 2.137(5) 1_465 ?
Co02 O00F 1.996(5) . ?
Co02 O00H 2.180(14) 1_445 ?
Co02 O00O 2.347(12) 1_445 ?
Co02 N01D 2.189(5) . ?
Co02 O1AA 1.975(15) 1_445 ?
O003 C00A 1.268(8) . ?
O004 C00A 1.264(7) . ?
N005 Co01 2.162(5) 1_645 ?
N005 C014 1.315(9) . ?
N005 C028 1.345(8) . ?
O006 Co01 2.174(5) 1_545 ?
O006 C01M 1.252(8) . ?
C007 C00C 1.404(9) . ?
C007 C00V 1.383(10) . ?
C007 C01U 1.477(9) . ?
N008 H008 0.8600 . ?
N008 C01A 1.460(9) . ?
N008 C01N 1.369(12) . ?
N009 Co02 2.137(5) 1_645 ?
N009 C01B 1.345(8) . ?
N009 C01R 1.330(8) . ?
C00A C00P 1.494(8) . ?
O00B Co01 2.178(5) 1_545 ?
O00B C01M 1.254(8) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.393(9) . ?
O00D C01X 1.253(8) . ?
C00E H00E 0.9300 . ?
C00E C00V 1.374(9) . ?
C00E N01D 1.349(8) . ?
O00F C01X 1.244(8) . ?
C00G H00G 0.9300 . ?
C00G C012 1.307(11) . ?
C00G C021 1.480(9) . ?
O00H Co02 2.180(14) 1_665 ?
O00H C00S 1.524(16) . ?
N00I C00J 1.339(9) . ?
N00I C00Q 1.344(10) . ?
C00J H00J 0.9300 . ?
C00J C01C 1.384(10) . ?
C00K H00K 0.9300 . ?
C00K N01D 1.335(8) . ?
C00L C01M 1.501(8) . ?
C00L C01Q 1.458(19) . ?
C00L C02C 1.250(17) . ?
C00L C0AA 1.292(19) . ?
C00L C1AA 1.509(17) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.405(9) . ?
C00M C01B 1.384(9) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.388(9) . ?
C00N C01R 1.383(9) . ?
O00O Co02 2.347(12) 1_665 ?
O00O C00S 1.086(14) . ?
C00P C017 1.392(8) . ?
C00P C019 1.409(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C01E 1.378(10) . ?
N00R H00R 0.8600 . ?
N00R C015 1.337(10) . ?
N00R C01O 1.464(9) . ?
C00S C01P 1.47(3) . ?
C00S C10 1.58(4) . ?
C00S O0AA 1.453(19) . ?
C00S O1AA 1.051(17) . ?
C00T C012 1.456(9) . ?
C00T C01C 1.405(11) . ?
C00T C01E 1.356(12) . ?
O00U C015 1.217(9) . ?
C00V H00V 0.9300 . ?
C00W C00Y 1.478(8) . ?
C00X H00X 0.9300 . ?
C00X C021 1.367(11) . ?
C00X C028 1.379(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C01U 1.325(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.38(2) . ?
C00Z C01K 1.33(3) . ?
C010 C015 1.520(9) . ?
C010 C018 1.391(8) . ?
C010 C01G 1.402(9) . ?
O011 C01N 1.273(12) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01P 1.41(5) . ?
C014 H014 0.9300 . ?
C014 C01Z 1.376(10) . ?
C016 H016 0.9300 . ?
C016 C01F 1.379(9) . ?
C016 C029 1.351(15) . ?
C016 C14 1.53(2) . ?
C017 H017 0.9300 . ?
C017 C018 1.394(8) . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01G 1.371(9) . ?
C01A H01A 0.9800 . ?
C01A C01O 1.536(15) . ?
C01A C027 1.546(12) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01X 1.484(10) . ?
C01F C01Y 1.381(19) . ?
C01F C5AA 1.42(3) . ?
C01G H01G 0.9300 . ?
C01H H01D 0.9700 . ?
C01H H01F 0.9700 . ?
C01H C01O 1.525(10) . ?
C01H C024 1.535(12) . ?
C01I H01I 0.9300 . ?
C01I C01Y 1.37(2) . ?
C01I C020 1.426(16) . ?
O01J C02D 1.21(2) . ?
C01K C02D 1.49(2) . ?
C01K C02G 1.43(3) . ?
N01L H01L 0.8600 . ?
N01L C02H 1.34(2) . ?
N01L C02L 1.443(17) . ?
C01M Co01 2.488(6) 1_545 ?
C01N C01S 1.494(11) . ?
C01O H01O 0.9800 . ?
C01P C022 1.40(5) . ?
C01Q H01Q 0.9300 . ?
C01Q C023 1.37(2) . ?
C01R H01R 0.9300 . ?
C01S C023 1.491(19) . ?
C01S C02B 1.324(19) . ?
C01S C4 1.198(18) . ?
C01S C19 1.548(19) . ?
C01T H01T 0.9800 . ?
C01T C025 1.556(18) . ?
C01T N02I 1.477(18) . ?
C01T C02L 1.49(3) . ?
C01U H01U 0.9300 . ?
O01W C02F 1.27(2) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C01Z C021 1.398(11) . ?
C020 C029 1.386(19) . ?
C020 C02H 1.460(17) . ?
C022 H022 0.9300 . ?
C022 C02G 1.394(19) . ?
C023 H023 0.9300 . ?
C024 H02A 0.9700 . ?
C024 H02B 0.9700 . ?
C024 C02E 1.514(16) . ?
C025 H02C 0.9700 . ?
C025 H02D 0.9700 . ?
C025 C02J 1.536(16) . ?
N026 C02F 1.23(2) . ?
N026 C8 1.41(3) . ?
N026 C12 1.39(3) . ?
C027 H02E 0.9700 . ?
C027 H02F 0.9700 . ?
C027 C02E 1.545(13) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
O02A C02H 1.223(18) . ?
C02B H02G 0.9300 . ?
C02B C02C 1.396(19) . ?
C02C H02H 0.9300 . ?
C02D N02I 1.35(2) . ?
C02E H02I 0.9700 . ?
C02E H02J 0.9700 . ?
C02F H02R 0.9300 . ?
C02G H02K 0.9300 . ?
N02I H02L 0.8600 . ?
C02J H02M 0.9700 . ?
C02J H02N 0.9700 . ?
C02J C6 1.50(3) . ?
C02K H02O 0.9700 . ?
C02K H02P 0.9700 . ?
C02K C02L 1.539(16) . ?
C02K C6 1.551(18) . ?
C02L H02Q 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C0AA 1.39(2) . ?
C0AA H0AA 0.9300 . ?
C19 H19 0.9300 . ?
C19 C1AA 1.39(2) . ?
C1AA H1AA 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.54(2) . ?
C1 C9 1.54(2) . ?
C2 H2 0.9800 . ?
C2 C2AA 1.53(4) . ?
C2 N1 1.46(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2AA 1.51(2) . ?
C3 C5 1.52(2) . ?
C2AA H2AA 0.9800 . ?
C2AA N2 1.47(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C9 1.52(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C3AA H3AA 0.9300 . ?
C3AA C7 1.37(3) . ?
C3AA C5AA 1.40(3) . ?
C7 C14 1.43(3) . ?
C7 C4AA 1.56(3) . ?
C14 H14 0.9300 . ?
N1 H1 0.8600 . ?
N1 C4AA 1.29(4) . ?
O2 C4AA 1.25(3) . ?
O1 C6AA 1.26(3) . ?
N2 H2A 0.8600 . ?
N2 C6AA 1.32(3) . ?
C7AA H7AA 0.9300 . ?
C7AA C13 1.38(4) . ?
C7AA C9AA 1.40(3) . ?
C10 C0BA 1.41(8) . ?
C10 C9AA 1.47(9) . ?
C6AA C13 1.55(3) . ?
C13 C20 1.36(4) . ?
C20 H20 0.9300 . ?
C20 C0BA 1.46(3) . ?
C0BA H0BA 0.9300 . ?
C9AA H9AA 0.9300 . ?
O1AA Co02 1.975(15) 1_665 ?
C5AA H5AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Co01 N005 87.8(2) . 1_465 ?
O004 Co01 O006 153.80(19) . 1_565 ?
O004 Co01 O00B 95.13(19) . 1_565 ?
O004 Co01 O00D 111.7(2) . . ?
O004 Co01 N00I 90.0(2) . . ?
O004 Co01 C01M 124.3(2) . 1_565 ?
N005 Co01 O006 83.5(2) 1_465 1_565 ?
N005 Co01 O00B 89.87(19) 1_465 1_565 ?
N005 Co01 C01M 83.7(2) 1_465 1_565 ?
O006 Co01 O00B 60.29(17) 1_565 1_565 ?
O006 Co01 C01M 30.21(19) 1_565 1_565 ?
O00B Co01 C01M 30.27(19) 1_565 1_565 ?
O00D Co01 N005 89.19(19) . 1_465 ?
O00D Co01 O006 92.93(19) . 1_565 ?
O00D Co01 O00B 153.1(2) . 1_565 ?
O00D Co01 N00I 91.9(2) . . ?
O00D Co01 C01M 123.1(2) . 1_565 ?
N00I Co01 N005 177.8(2) . 1_465 ?
N00I Co01 O006 98.3(2) . 1_565 ?
N00I Co01 O00B 90.0(2) . 1_565 ?
N00I Co01 C01M 97.3(2) . 1_565 ?
O003 Co02 N009 96.81(19) . 1_465 ?
O003 Co02 O00H 88.4(4) . 1_445 ?
O003 Co02 O00O 146.0(3) . 1_445 ?
O003 Co02 N01D 87.68(19) . . ?
N009 Co02 O00H 105.2(4) 1_465 1_445 ?
N009 Co02 O00O 88.8(3) 1_465 1_445 ?
N009 Co02 N01D 172.3(2) 1_465 . ?
O00F Co02 O003 129.1(2) . . ?
O00F Co02 N009 87.6(2) . 1_465 ?
O00F Co02 O00H 139.2(4) . 1_445 ?
O00F Co02 O00O 84.5(3) . 1_445 ?
O00F Co02 N01D 84.7(2) . . ?
O00H Co02 O00O 57.9(4) 1_445 1_445 ?
O00H Co02 N01D 81.1(4) 1_445 . ?
N01D Co02 O00O 91.0(3) . 1_445 ?
O1AA Co02 O003 103.6(4) 1_445 . ?
O1AA Co02 N009 101.0(4) 1_445 1_465 ?
O1AA Co02 O00F 125.3(4) 1_445 . ?
O1AA Co02 N01D 83.9(4) 1_445 . ?
C00A O003 Co02 117.2(4) . . ?
C00A O004 Co01 152.1(5) . . ?
C014 N005 Co01 123.0(4) . 1_645 ?
C014 N005 C028 117.0(6) . . ?
C028 N005 Co01 119.1(5) . 1_645 ?
C01M O006 Co01 88.9(4) . 1_545 ?
C00C C007 C01U 120.6(6) . . ?
C00V C007 C00C 117.2(6) . . ?
C00V C007 C01U 122.2(6) . . ?
C01A N008 H008 118.5 . . ?
C01N N008 H008 118.5 . . ?
C01N N008 C01A 123.0(8) . . ?
C01B N009 Co02 119.0(4) . 1_645 ?
C01R N009 Co02 122.6(4) . 1_645 ?
C01R N009 C01B 118.1(5) . . ?
O003 C00A O004 123.0(6) . . ?
O003 C00A C00P 118.5(5) . . ?
O004 C00A C00P 118.5(5) . . ?
C01M O00B Co01 88.7(4) . 1_545 ?
C007 C00C H00C 120.4 . . ?
C00K C00C C007 119.2(6) . . ?
C00K C00C H00C 120.4 . . ?
C01X O00D Co01 131.4(4) . . ?
C00V C00E H00E 118.0 . . ?
N01D C00E H00E 118.0 . . ?
N01D C00E C00V 124.0(7) . . ?
C01X O00F Co02 149.9(5) . . ?
C012 C00G H00G 117.5 . . ?
C012 C00G C021 125.0(8) . . ?
C021 C00G H00G 117.5 . . ?
C00S O00H Co02 91.7(7) . 1_665 ?
C00J N00I Co01 124.9(5) . . ?
C00J N00I C00Q 115.2(6) . . ?
C00Q N00I Co01 119.7(5) . . ?
N00I C00J H00J 117.8 . . ?
N00I C00J C01C 124.4(7) . . ?
C01C C00J H00J 117.8 . . ?
C00C C00K H00K 118.3 . . ?
N01D C00K C00C 123.3(6) . . ?
N01D C00K H00K 118.3 . . ?
C01M C00L C1AA 117.2(8) . . ?
C01Q C00L C01M 115.0(8) . . ?
C02C C00L C01M 124.1(9) . . ?
C02C C00L C01Q 120.9(10) . . ?
C0AA C00L C01M 126.0(9) . . ?
C0AA C00L C1AA 116.6(10) . . ?
C00W C00M H00M 120.5 . . ?
C01B C00M H00M 120.5 . . ?
C01B C00M C00W 119.0(6) . . ?
C00W C00N H00N 120.0 . . ?
C01R C00N H00N 120.0 . . ?
C01R C00N C00W 120.0(6) . . ?
C00S O00O Co02 96.6(10) . 1_665 ?
C017 C00P C00A 121.5(5) . . ?
C017 C00P C019 119.0(5) . . ?
C019 C00P C00A 119.5(5) . . ?
N00I C00Q H00Q 117.9 . . ?
N00I C00Q C01E 124.2(8) . . ?
C01E C00Q H00Q 117.9 . . ?
C015 N00R H00R 118.7 . . ?
C015 N00R C01O 122.6(6) . . ?
C01O N00R H00R 118.7 . . ?
O00H C00S C10 109(3) . . ?
O00O C00S O00H 113.6(11) . . ?
O00O C00S C10 135(2) . . ?
O0AA C00S C01P 112.7(17) . . ?
O1AA C00S C01P 125.3(19) . . ?
O1AA C00S O0AA 121.9(11) . . ?
C01C C00T C012 117.7(7) . . ?
C01E C00T C012 125.2(8) . . ?
C01E C00T C01C 117.2(6) . . ?
C007 C00V H00V 120.2 . . ?
C00E C00V C007 119.7(6) . . ?
C00E C00V H00V 120.2 . . ?
C00M C00W C00Y 124.6(6) . . ?
C00N C00W C00M 117.3(6) . . ?
C00N C00W C00Y 118.1(6) . . ?
C021 C00X H00X 119.4 . . ?
C021 C00X C028 121.3(7) . . ?
C028 C00X H00X 119.4 . . ?
C00W C00Y H00Y 116.5 . . ?
C01U C00Y C00W 127.1(6) . . ?
C01U C00Y H00Y 116.4 . . ?
C013 C00Z H00Z 120.9 . . ?
C01K C00Z H00Z 120.7 . . ?
C01K C00Z C013 118.4(19) . . ?
C018 C010 C015 117.9(6) . . ?
C018 C010 C01G 119.6(6) . . ?
C01G C010 C015 122.5(6) . . ?
C00G C012 C00T 126.5(8) . . ?
C00G C012 H012 116.8 . . ?
C00T C012 H012 116.8 . . ?
C00Z C013 H013 116.9 . . ?
C00Z C013 C01P 126(2) . . ?
C01P C013 H013 116.9 . . ?
N005 C014 H014 118.1 . . ?
N005 C014 C01Z 123.8(6) . . ?
C01Z C014 H014 118.1 . . ?
N00R C015 C010 114.3(6) . . ?
O00U C015 N00R 125.2(7) . . ?
O00U C015 C010 120.5(6) . . ?
C01F C016 H016 121.3 . . ?
C01F C016 C14 117.5(11) . . ?
C029 C016 C01F 123.1(9) . . ?
C14 C016 H016 121.2 . . ?
C00P C017 H017 119.9 . . ?
C00P C017 C018 120.2(5) . . ?
C018 C017 H017 119.9 . . ?
C010 C018 C017 120.2(6) . . ?
C010 C018 H018 119.9 . . ?
C017 C018 H018 119.9 . . ?
C00P C019 H019 119.6 . . ?
C01G C019 C00P 120.8(5) . . ?
C01G C019 H019 119.6 . . ?
N008 C01A H01A 108.6 . . ?
N008 C01A C01O 110.8(8) . . ?
N008 C01A C027 110.6(7) . . ?
C01O C01A H01A 108.6 . . ?
C01O C01A C027 109.4(8) . . ?
C027 C01A H01A 108.6 . . ?
N009 C01B C00M 122.9(6) . . ?
N009 C01B H01B 118.6 . . ?
C00M C01B H01B 118.6 . . ?
C00J C01C C00T 118.7(7) . . ?
C00J C01C H01C 120.7 . . ?
C00T C01C H01C 120.7 . . ?
C00E N01D Co02 119.0(5) . . ?
C00K N01D Co02 123.5(4) . . ?
C00K N01D C00E 116.7(5) . . ?
C00Q C01E H01E 119.8 . . ?
C00T C01E C00Q 120.4(8) . . ?
C00T C01E H01E 119.8 . . ?
C016 C01F C01X 119.9(7) . . ?
C016 C01F C01Y 120.3(9) . . ?
C016 C01F C5AA 116.8(12) . . ?
C01Y C01F C01X 119.5(9) . . ?
C5AA C01F C01X 122.1(12) . . ?
C010 C01G H01G 119.9 . . ?
C019 C01G C010 120.1(6) . . ?
C019 C01G H01G 119.9 . . ?
H01D C01H H01F 108.1 . . ?
C01O C01H H01D 109.5 . . ?
C01O C01H H01F 109.5 . . ?
C01O C01H C024 110.6(7) . . ?
C024 C01H H01D 109.5 . . ?
C024 C01H H01F 109.5 . . ?
C01Y C01I H01I 119.6 . . ?
C01Y C01I C020 120.8(13) . . ?
C020 C01I H01I 119.6 . . ?
C00Z C01K C02D 122.9(17) . . ?
C00Z C01K C02G 117.6(13) . . ?
C02G C01K C02D 119.2(16) . . ?
C02H N01L H01L 118.7 . . ?
C02H N01L C02L 122.7(13) . . ?
C02L N01L H01L 118.7 . . ?
O006 C01M Co01 60.9(3) . 1_545 ?
O006 C01M O00B 121.4(6) . . ?
O006 C01M C00L 119.4(6) . . ?
O00B C01M Co01 61.1(3) . 1_545 ?
O00B C01M C00L 119.2(6) . . ?
C00L C01M Co01 170.5(5) . 1_545 ?
N008 C01N C01S 116.8(8) . . ?
O011 C01N N008 123.1(8) . . ?
O011 C01N C01S 120.0(9) . . ?
N00R C01O C01A 107.0(7) . . ?
N00R C01O C01H 111.5(6) . . ?
N00R C01O H01O 109.6 . . ?
C01A C01O H01O 109.6 . . ?
C01H C01O C01A 109.6(7) . . ?
C01H C01O H01O 109.6 . . ?
C013 C01P C00S 120(3) . . ?
C022 C01P C00S 125(3) . . ?
C022 C01P C013 114(2) . . ?
C00L C01Q H01Q 121.0 . . ?
C023 C01Q C00L 117.9(13) . . ?
C023 C01Q H01Q 121.0 . . ?
N009 C01R C00N 122.7(6) . . ?
N009 C01R H01R 118.6 . . ?
C00N C01R H01R 118.6 . . ?
C01N C01S C023 117.1(10) . . ?
C01N C01S C19 118.6(9) . . ?
C02B C01S C01N 127.2(10) . . ?
C02B C01S C023 115.5(10) . . ?
C4 C01S C01N 120.6(12) . . ?
C4 C01S C19 120.8(11) . . ?
C025 C01T H01T 108.2 . . ?
N02I C01T H01T 108.2 . . ?
N02I C01T C025 108.0(12) . . ?
N02I C01T C02L 114.3(14) . . ?
C02L C01T H01T 108.2 . . ?
C02L C01T C025 110.0(13) . . ?
C007 C01U H01U 119.1 . . ?
C00Y C01U C007 121.9(6) . . ?
C00Y C01U H01U 119.1 . . ?
O00D C01X C01F 116.2(6) . . ?
O00F C01X O00D 126.4(7) . . ?
O00F C01X C01F 117.4(6) . . ?
C01F C01Y H01Y 121.2 . . ?
C01I C01Y C01F 117.5(12) . . ?
C01I C01Y H01Y 121.2 . . ?
C014 C01Z H01Z 120.1 . . ?
C014 C01Z C021 119.9(7) . . ?
C021 C01Z H01Z 120.1 . . ?
C01I C020 C029 119.6(12) . . ?
C01I C020 C02H 122.5(12) . . ?
C029 C020 C02H 117.9(11) . . ?
C00X C021 C00G 122.9(7) . . ?
C00X C021 C01Z 115.8(6) . . ?
C01Z C021 C00G 121.3(7) . . ?
C01P C022 H022 120.8 . . ?
C01P C022 C02G 118(2) . . ?
C02G C022 H022 120.9 . . ?
C01Q C023 C01S 119.5(14) . . ?
C01Q C023 H023 120.3 . . ?
C01S C023 H023 120.3 . . ?
C01H C024 H02A 109.6 . . ?
C01H C024 H02B 109.6 . . ?
H02A C024 H02B 108.1 . . ?
C02E C024 C01H 110.2(8) . . ?
C02E C024 H02A 109.6 . . ?
C02E C024 H02B 109.6 . . ?
C01T C025 H02C 109.0 . . ?
C01T C025 H02D 109.1 . . ?
H02C C025 H02D 107.8 . . ?
C02J C025 C01T 112.7(11) . . ?
C02J C025 H02C 109.0 . . ?
C02J C025 H02D 109.1 . . ?
C02F N026 C8 126(2) . . ?
C02F N026 C12 120(2) . . ?
C12 N026 C8 112.8(14) . . ?
C01A C027 H02E 110.0 . . ?
C01A C027 H02F 110.0 . . ?
H02E C027 H02F 108.4 . . ?
C02E C027 C01A 108.5(9) . . ?
C02E C027 H02E 110.0 . . ?
C02E C027 H02F 110.0 . . ?
N005 C028 C00X 122.3(7) . . ?
N005 C028 H028 118.9 . . ?
C00X C028 H028 118.9 . . ?
C016 C029 C020 117.1(11) . . ?
C016 C029 H029 121.3 . . ?
C020 C029 H029 121.6 . . ?
C01S C02B H02G 118.5 . . ?
C01S C02B C02C 123.1(14) . . ?
C02C C02B H02G 118.5 . . ?
C00L C02C C02B 121.9(14) . . ?
C00L C02C H02H 119.0 . . ?
C02B C02C H02H 119.0 . . ?
O01J C02D C01K 117.6(15) . . ?
O01J C02D N02I 124.8(16) . . ?
N02I C02D C01K 117.5(15) . . ?
C024 C02E C027 109.5(9) . . ?
C024 C02E H02I 109.8 . . ?
C024 C02E H02J 109.8 . . ?
C027 C02E H02I 109.8 . . ?
C027 C02E H02J 109.8 . . ?
H02I C02E H02J 108.2 . . ?
O01W C02F H02R 115.9 . . ?
N026 C02F O01W 128(3) . . ?
N026 C02F H02R 115.8 . . ?
C01K C02G H02K 118.2 . . ?
C022 C02G C01K 123.7(18) . . ?
C022 C02G H02K 118.1 . . ?
N01L C02H C020 114.7(12) . . ?
O02A C02H N01L 124.9(13) . . ?
O02A C02H C020 120.4(15) . . ?
C01T N02I H02L 119.1 . . ?
C02D N02I C01T 121.7(13) . . ?
C02D N02I H02L 119.2 . . ?
C025 C02J H02M 109.9 . . ?
C025 C02J H02N 109.9 . . ?
H02M C02J H02N 108.3 . . ?
C6 C02J C025 108.9(14) . . ?
C6 C02J H02M 109.9 . . ?
C6 C02J H02N 109.9 . . ?
H02O C02K H02P 108.1 . . ?
C02L C02K H02O 109.5 . . ?
C02L C02K H02P 109.5 . . ?
C02L C02K C6 110.7(11) . . ?
C6 C02K H02O 109.5 . . ?
C6 C02K H02P 109.5 . . ?
N01L C02L C01T 109.7(12) . . ?
N01L C02L C02K 112.0(11) . . ?
N01L C02L H02Q 107.8 . . ?
C01T C02L C02K 111.4(14) . . ?
C01T C02L H02Q 107.8 . . ?
C02K C02L H02Q 107.8 . . ?
C02J C6 C02K 114.4(12) . . ?
C02J C6 H6A 108.7 . . ?
C02J C6 H6B 108.6 . . ?
C02K C6 H6A 108.7 . . ?
C02K C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
N026 C8 H8A 109.5 . . ?
N026 C8 H8B 109.5 . . ?
N026 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N026 C12 H12A 109.5 . . ?
N026 C12 H12B 109.5 . . ?
N026 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01S C4 H4 118.9 . . ?
C01S C4 C0AA 122.2(15) . . ?
C0AA C4 H4 118.9 . . ?
C00L C0AA C4 125.9(14) . . ?
C00L C0AA H0AA 117.0 . . ?
C4 C0AA H0AA 117.1 . . ?
C01S C19 H19 121.8 . . ?
C1AA C19 C01S 116.5(12) . . ?
C1AA C19 H19 121.7 . . ?
C00L C1AA H1AA 121.1 . . ?
C19 C1AA C00L 117.8(14) . . ?
C19 C1AA H1AA 121.1 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C9 C1 H1A 109.1 . . ?
C9 C1 H1B 109.1 . . ?
C9 C1 C2 112.5(15) . . ?
C1 C2 H2 108.2 . . ?
C2AA C2 C1 111(2) . . ?
C2AA C2 H2 108.2 . . ?
N1 C2 C1 110.8(16) . . ?
N1 C2 H2 108.2 . . ?
N1 C2 C2AA 110(2) . . ?
H3A C3 H3B 107.7 . . ?
C2AA C3 H3A 108.9 . . ?
C2AA C3 H3B 108.9 . . ?
C2AA C3 C5 113.3(15) . . ?
C5 C3 H3A 108.9 . . ?
C5 C3 H3B 108.9 . . ?
C2 C2AA H2AA 107.7 . . ?
C3 C2AA C2 112(2) . . ?
C3 C2AA H2AA 107.7 . . ?
N2 C2AA C2 113(2) . . ?
N2 C2AA C3 108.6(15) . . ?
N2 C2AA H2AA 107.7 . . ?
C3 C5 H5A 109.1 . . ?
C3 C5 H5B 109.1 . . ?
C3 C5 C9 112(2) . . ?
H5A C5 H5B 107.9 . . ?
C9 C5 H5A 109.1 . . ?
C9 C5 H5B 109.1 . . ?
C1 C9 H9A 108.8 . . ?
C1 C9 H9B 108.8 . . ?
C5 C9 C1 114(2) . . ?
C5 C9 H9A 108.8 . . ?
C5 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 C3AA H3AA 120.5 . . ?
C7 C3AA C5AA 119(2) . . ?
C5AA C3AA H3AA 120.5 . . ?
C3AA C7 C14 118.0(19) . . ?
C3AA C7 C4AA 122.0(19) . . ?
C14 C7 C4AA 120.0(17) . . ?
C016 C14 H14 119.4 . . ?
C7 C14 C016 121.4(16) . . ?
C7 C14 H14 119.2 . . ?
C2 N1 H1 119.7 . . ?
C4AA N1 C2 121(2) . . ?
C4AA N1 H1 119.7 . . ?
N1 C4AA C7 114.2(19) . . ?
O2 C4AA C7 119(3) . . ?
O2 C4AA N1 127(2) . . ?
C2AA N2 H2A 119.6 . . ?
C6AA N2 C2AA 120.9(19) . . ?
C6AA N2 H2A 119.5 . . ?
C13 C7AA H7AA 122.0 . . ?
C13 C7AA C9AA 116(3) . . ?
C9AA C7AA H7AA 122.1 . . ?
C0BA C10 C00S 116(5) . . ?
C0BA C10 C9AA 124(4) . . ?
C9AA C10 C00S 110(4) . . ?
O1 C6AA N2 127(2) . . ?
O1 C6AA C13 119(2) . . ?
N2 C6AA C13 114(2) . . ?
C7AA C13 C6AA 117(2) . . ?
C7AA C13 C20 121(2) . . ?
C20 C13 C6AA 122(3) . . ?
C13 C20 H20 115.9 . . ?
C13 C20 C0BA 128(3) . . ?
C0BA C20 H20 115.7 . . ?
C10 C0BA C20 106(3) . . ?
C10 C0BA H0BA 126.9 . . ?
C20 C0BA H0BA 127.0 . . ?
C7AA C9AA C10 119(4) . . ?
C7AA C9AA H9AA 120.6 . . ?
C10 C9AA H9AA 120.7 . . ?
C00S O1AA Co02 123.2(11) . 1_665 ?
C01F C5AA H5AA 116.7 . . ?
C3AA C5AA C01F 127(2) . . ?
C3AA C5AA H5AA 116.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O004 C00A O003 -94.0(11) . . . . ?
Co01 O004 C00A C00P 86.8(11) . . . . ?
Co01 N005 C014 C01Z 170.2(6) 1_645 . . . ?
Co01 N005 C028 C00X -171.2(6) 1_645 . . . ?
Co01 O006 C01M O00B 8.8(7) 1_545 . . . ?
Co01 O006 C01M C00L -169.1(6) 1_545 . . . ?
Co01 O00B C01M O006 -8.8(7) 1_545 . . . ?
Co01 O00B C01M C00L 169.1(6) 1_545 . . . ?
Co01 O00D C01X O00F 8.1(11) . . . . ?
Co01 O00D C01X C01F -169.2(5) . . . . ?
Co01 N00I C00J C01C -173.7(5) . . . . ?
Co01 N00I C00Q C01E 173.7(7) . . . . ?
Co02 O003 C00A O004 9.1(8) . . . . ?
Co02 O003 C00A C00P -171.7(4) . . . . ?
Co02 N009 C01B C00M -171.1(6) 1_645 . . . ?
Co02 N009 C01R C00N 171.5(5) 1_645 . . . ?
Co02 O00F C01X O00D 35.5(14) . . . . ?
Co02 O00F C01X C01F -147.3(8) . . . . ?
Co02 O00H C00S O00O 4.0(12) 1_665 . . . ?
Co02 O00H C00S C10 168(2) 1_665 . . . ?
Co02 O00O C00S O00H -3.7(12) 1_665 . . . ?
Co02 O00O C00S C10 -162(4) 1_665 . . . ?
O003 C00A C00P C017 3.7(9) . . . . ?
O003 C00A C00P C019 -178.7(6) . . . . ?
O004 C00A C00P C017 -177.1(6) . . . . ?
O004 C00A C00P C019 0.5(9) . . . . ?
N005 C014 C01Z C021 -0.7(12) . . . . ?
C007 C00C C00K N01D 0.6(10) . . . . ?
N008 C01A C01O N00R -57.2(9) . . . . ?
N008 C01A C01O C01H -178.1(7) . . . . ?
N008 C01A C027 C02E 176.7(11) . . . . ?
N008 C01N C01S C023 150.9(13) . . . . ?
N008 C01N C01S C02B -35(2) . . . . ?
N008 C01N C01S C4 -175.5(17) . . . . ?
N008 C01N C01S C19 5.6(18) . . . . ?
C00A C00P C017 C018 175.2(6) . . . . ?
C00A C00P C019 C01G -174.6(6) . . . . ?
C00C C007 C00V C00E -0.6(11) . . . . ?
C00C C007 C01U C00Y 168.3(7) . . . . ?
C00C C00K N01D Co02 -170.9(5) . . . . ?
C00C C00K N01D C00E -1.2(10) . . . . ?
O00H C00S C10 C0BA 164(4) . . . . ?
O00H C00S C10 C9AA -50(4) . . . . ?
N00I C00J C01C C00T 1.5(11) . . . . ?
N00I C00Q C01E C00T -0.8(15) . . . . ?
C00J N00I C00Q C01E -0.4(12) . . . . ?
C00L C01Q C023 C01S 3(3) . . . . ?
C00M C00W C00Y C01U -10.7(12) . . . . ?
C00N C00W C00Y C01U 170.9(7) . . . . ?
O00O C00S C10 C0BA -37(6) . . . . ?
O00O C00S C10 C9AA 109(4) . . . . ?
C00P C017 C018 C010 -0.3(11) . . . . ?
C00P C019 C01G C010 -0.9(10) . . . . ?
C00Q N00I C00J C01C 0.0(11) . . . . ?
C00S C01P C022 C02G 179.1(19) . . . . ?
C00S C10 C0BA C20 167(3) . . . . ?
C00S C10 C9AA C7AA -172(2) . . . . ?
C00V C007 C00C C00K 0.4(9) . . . . ?
C00V C007 C01U C00Y -12.4(10) . . . . ?
C00V C00E N01D Co02 171.2(7) . . . . ?
C00V C00E N01D C00K 1.0(11) . . . . ?
C00W C00M C01B N009 -1.9(11) . . . . ?
C00W C00N C01R N009 0.7(11) . . . . ?
C00W C00Y C01U C007 176.2(6) . . . . ?
C00Z C013 C01P C00S 177.8(15) . . . . ?
C00Z C013 C01P C022 -15(3) . . . . ?
C00Z C01K C02D O01J -147.7(19) . . . . ?
C00Z C01K C02D N02I 35(3) . . . . ?
C00Z C01K C02G C022 -2(2) . . . . ?
O011 C01N C01S C023 -24.7(19) . . . . ?
O011 C01N C01S C02B 149.5(16) . . . . ?
O011 C01N C01S C4 9(2) . . . . ?
O011 C01N C01S C19 -170.0(14) . . . . ?
C012 C00G C021 C00X 2.3(13) . . . . ?
C012 C00G C021 C01Z -176.9(8) . . . . ?
C012 C00T C01C C00J 178.2(7) . . . . ?
C012 C00T C01E C00Q -178.6(8) . . . . ?
C013 C00Z C01K C02D 173.6(15) . . . . ?
C013 C00Z C01K C02G 1(2) . . . . ?
C013 C01P C022 C02G 13(3) . . . . ?
C014 N005 C028 C00X -1.2(11) . . . . ?
C014 C01Z C021 C00G -179.5(7) . . . . ?
C014 C01Z C021 C00X 1.2(12) . . . . ?
C015 N00R C01O C01A 103.4(9) . . . . ?
C015 N00R C01O C01H -136.8(9) . . . . ?
C015 C010 C018 C017 -174.4(7) . . . . ?
C015 C010 C01G C019 174.8(7) . . . . ?
C016 C01F C01X O00D -163.7(8) . . . . ?
C016 C01F C01X O00F 18.8(11) . . . . ?
C016 C01F C01Y C01I -7.9(19) . . . . ?
C016 C01F C5AA C3AA -1(3) . . . . ?
C017 C00P C019 C01G 3.1(10) . . . . ?
C018 C010 C015 N00R 148.6(8) . . . . ?
C018 C010 C015 O00U -30.1(12) . . . . ?
C018 C010 C01G C019 -1.8(11) . . . . ?
C019 C00P C017 C018 -2.4(10) . . . . ?
C01A N008 C01N O011 -0.4(19) . . . . ?
C01A N008 C01N C01S -175.9(10) . . . . ?
C01A C027 C02E C024 61.0(14) . . . . ?
C01B N009 C01R C00N -2.2(10) . . . . ?
C01B C00M C00W C00N 0.3(10) . . . . ?
C01B C00M C00W C00Y -178.1(7) . . . . ?
C01C C00T C012 C00G -172.7(8) . . . . ?
C01C C00T C01E C00Q 2.3(13) . . . . ?
N01D C00E C00V C007 -0.1(13) . . . . ?
C01E C00T C012 C00G 8.2(13) . . . . ?
C01E C00T C01C C00J -2.6(11) . . . . ?
C01F C016 C029 C020 11.5(19) . . . . ?
C01F C016 C14 C7 -8(2) . . . . ?
C01G C010 C015 N00R -28.1(11) . . . . ?
C01G C010 C015 O00U 153.2(8) . . . . ?
C01G C010 C018 C017 2.4(12) . . . . ?
C01H C024 C02E C027 -59.7(13) . . . . ?
C01I C020 C029 C016 -11(2) . . . . ?
C01I C020 C02H N01L 47(2) . . . . ?
C01I C020 C02H O02A -132.9(15) . . . . ?
O01J C02D N02I C01T -6(4) . . . . ?
C01K C00Z C013 C01P 8(3) . . . . ?
C01K C02D N02I C01T 170.7(18) . . . . ?
C01M C00L C01Q C023 174.8(15) . . . . ?
C01M C00L C02C C02B 179.0(15) . . . . ?
C01M C00L C0AA C4 174.9(17) . . . . ?
C01M C00L C1AA C19 -178.0(14) . . . . ?
C01N N008 C01A C01O 99.7(12) . . . . ?
C01N N008 C01A C027 -138.8(11) . . . . ?
C01N C01S C023 C01Q -179.1(16) . . . . ?
C01N C01S C02B C02C 173.1(15) . . . . ?
C01N C01S C4 C0AA -176.1(17) . . . . ?
C01N C01S C19 C1AA 173.7(15) . . . . ?
C01O N00R C015 O00U 13.1(14) . . . . ?
C01O N00R C015 C010 -165.4(8) . . . . ?
C01O C01A C027 C02E -60.9(13) . . . . ?
C01O C01H C024 C02E 58.4(12) . . . . ?
C01P C00S O1AA Co02 159.4(18) . . . 1_665 ?
C01P C022 C02G C01K -5(3) . . . . ?
C01Q C00L C01M O006 30.8(13) . . . . ?
C01Q C00L C01M O00B -147.1(11) . . . . ?
C01Q C00L C02C C02B 0(3) . . . . ?
C01R N009 C01B C00M 2.8(10) . . . . ?
C01R C00N C00W C00M 0.3(10) . . . . ?
C01R C00N C00W C00Y 178.8(6) . . . . ?
C01S C02B C02C C00L 10(3) . . . . ?
C01S C4 C0AA C00L 0(4) . . . . ?
C01S C19 C1AA C00L 5(3) . . . . ?
C01T C025 C02J C6 54.9(19) . . . . ?
C01U C007 C00C C00K 179.7(6) . . . . ?
C01U C007 C00V C00E -179.9(7) . . . . ?
C01X C01F C01Y C01I 178.7(11) . . . . ?
C01X C01F C5AA C3AA 166.5(18) . . . . ?
C01Y C01F C01X O00D 9.8(13) . . . . ?
C01Y C01F C01X O00F -167.7(10) . . . . ?
C01Y C01I C020 C029 1(2) . . . . ?
C01Y C01I C020 C02H 179.9(14) . . . . ?
C020 C01I C01Y C01F 9(2) . . . . ?
C021 C00G C012 C00T 179.3(8) . . . . ?
C021 C00X C028 N005 1.8(13) . . . . ?
C023 C01S C02B C02C -13(3) . . . . ?
C024 C01H C01O N00R -176.1(8) . . . . ?
C024 C01H C01O C01A -57.9(11) . . . . ?
C025 C01T N02I C02D -150.9(18) . . . . ?
C025 C01T C02L N01L -178.4(12) . . . . ?
C025 C01T C02L C02K 56.9(16) . . . . ?
C025 C02J C6 C02K -52.7(17) . . . . ?
C027 C01A C01O N00R -179.4(7) . . . . ?
C027 C01A C01O C01H 59.6(10) . . . . ?
C028 N005 C014 C01Z 0.6(11) . . . . ?
C028 C00X C021 C00G 178.9(8) . . . . ?
C028 C00X C021 C01Z -1.8(12) . . . . ?
C029 C016 C01F C01X 171.1(10) . . . . ?
C029 C016 C01F C01Y -2.3(17) . . . . ?
C029 C020 C02H N01L -133.8(14) . . . . ?
C029 C020 C02H O02A 46(2) . . . . ?
C02B C01S C023 C01Q 6(2) . . . . ?
C02C C00L C01M O006 -148.3(14) . . . . ?
C02C C00L C01M O00B 33.8(16) . . . . ?
C02C C00L C01Q C023 -6(3) . . . . ?
C02D C01K C02G C022 -175.1(16) . . . . ?
C02G C01K C02D O01J 25(3) . . . . ?
C02G C01K C02D N02I -152.4(17) . . . . ?
C02H N01L C02L C01T 169.1(13) . . . . ?
C02H N01L C02L C02K -67(2) . . . . ?
C02H C020 C029 C016 170.3(13) . . . . ?
N02I C01T C025 C02J 176.5(16) . . . . ?
N02I C01T C02L N01L -56.9(17) . . . . ?
N02I C01T C02L C02K 178.5(11) . . . . ?
C02L N01L C02H C020 175.8(11) . . . . ?
C02L N01L C02H O02A -4(2) . . . . ?
C02L C01T C025 C02J -58(2) . . . . ?
C02L C01T N02I C02D 86(2) . . . . ?
C02L C02K C6 C02J 53(2) . . . . ?
C6 C02K C02L N01L -177.7(15) . . . . ?
C6 C02K C02L C01T -54.3(18) . . . . ?
C8 N026 C02F O01W 8(3) . . . . ?
C12 N026 C02F O01W 178.9(17) . . . . ?
C4 C01S C19 C1AA -5(3) . . . . ?
C0AA C00L C01M O006 -0.6(17) . . . . ?
C0AA C00L C01M O00B -178.5(15) . . . . ?
C0AA C00L C1AA C19 -3(2) . . . . ?
C19 C01S C4 C0AA 3(3) . . . . ?
C1AA C00L C01M O006 174.1(11) . . . . ?
C1AA C00L C01M O00B -3.8(13) . . . . ?
C1AA C00L C0AA C4 0(3) . . . . ?
C1 C2 C2AA C3 54(3) . . . . ?
C1 C2 C2AA N2 178(2) . . . . ?
C1 C2 N1 C4AA -71(3) . . . . ?
C2 C1 C9 C5 49(3) . . . . ?
C2 C2AA N2 C6AA 89(4) . . . . ?
C2 N1 C4AA C7 177.5(16) . . . . ?
C2 N1 C4AA O2 2(4) . . . . ?
C3 C2AA N2 C6AA -146(3) . . . . ?
C3 C5 C9 C1 -48(3) . . . . ?
C2AA C2 N1 C4AA 166(2) . . . . ?
C2AA C3 C5 C9 51(3) . . . . ?
C2AA N2 C6AA O1 0(5) . . . . ?
C2AA N2 C6AA C13 176(3) . . . . ?
C5 C3 C2AA C2 -55(3) . . . . ?
C5 C3 C2AA N2 180(3) . . . . ?
C9 C1 C2 C2AA -51(3) . . . . ?
C9 C1 C2 N1 -174(3) . . . . ?
C3AA C7 C14 C016 9(3) . . . . ?
C3AA C7 C4AA N1 47(3) . . . . ?
C3AA C7 C4AA O2 -137(3) . . . . ?
C7 C3AA C5AA C01F 2(4) . . . . ?
C14 C016 C01F C01X -164.2(12) . . . . ?
C14 C016 C01F C5AA 3.8(17) . . . . ?
C14 C7 C4AA N1 -133(2) . . . . ?
C14 C7 C4AA O2 43(3) . . . . ?
N1 C2 C2AA C3 177.7(19) . . . . ?
N1 C2 C2AA N2 -59(3) . . . . ?
C4AA C7 C14 C016 -169.8(19) . . . . ?
O1 C6AA C13 C7AA 29(4) . . . . ?
O1 C6AA C13 C20 -154(3) . . . . ?
N2 C6AA C13 C7AA -147(3) . . . . ?
N2 C6AA C13 C20 30(4) . . . . ?
C7AA C13 C20 C0BA -9(4) . . . . ?
C6AA C13 C20 C0BA 174(2) . . . . ?
C13 C7AA C9AA C10 9(4) . . . . ?
C13 C20 C0BA C10 -8(5) . . . . ?
C0BA C10 C9AA C7AA -29(6) . . . . ?
C9AA C7AA C13 C6AA -175(2) . . . . ?
C9AA C7AA C13 C20 8(3) . . . . ?
C9AA C10 C0BA C20 26(6) . . . . ?
O0AA C00S C01P C013 -28(3) . . . . ?
O0AA C00S C01P C022 166(2) . . . . ?
O0AA C00S O1AA Co02 -25(2) . . . 1_665 ?
O1AA C00S C01P C013 148(2) . . . . ?
O1AA C00S C01P C022 -18(4) . . . . ?
C5AA C01F C01X O00D 29.0(15) . . . . ?
C5AA C01F C01X O00F -148.5(13) . . . . ?
C5AA C3AA C7 C14 -6(3) . . . . ?
C5AA C3AA C7 C4AA 173(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.240 0.511 0.137 114.8 31.7 ?
2 0.716 0.140 0.766 19.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2022398'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9.5 H8 Co0.25 N O1.5)'
_chemical_formula_sum            'C19 H16 Co0.50 N2 O3'
_chemical_formula_weight         349.80
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.2700(2)
_cell_length_b                   15.73680(10)
_cell_length_c                   17.1187(2)
_cell_angle_alpha                88.1580(10)
_cell_angle_beta                 75.0940(10)
_cell_angle_gamma                86.4140(10)
_cell_volume                     3966.88(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36485
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7630
_cell_measurement_theta_min      2.6600
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.096
_diffrn_reflns_theta_min         2.671
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 104.00   0.50    0.79    --   48.05  73.00-110.00  126
  2  ω    145.00 170.00   0.50    3.16    --  107.75  73.00-110.00   50
  3  ω    128.00 176.00   0.50    3.16    --  107.75  61.00 -30.00   96
  4  ω    153.00 178.00   0.50    3.16    --  107.75  45.00   0.00   50
  5  ω    141.00 166.00   0.50    3.16    --  107.75  15.00  60.00   50
  6  ω    114.00 157.00   0.50    3.16    --  107.75  45.00 150.00   86
  7  ω     98.00 132.00   0.50    3.16    --  107.75  15.00  60.00   68
  8  ω     99.00 149.00   0.50    3.16    --  107.75  45.00   0.00  100
  9  ω     98.00 178.00   0.50    3.16    --  107.75  15.00 -90.00  160
 10  ω    127.00 159.00   0.50    3.16    --  107.75   0.00-120.00   64
 11  ω     98.00 177.00   0.50    3.16    --  107.75  15.00 -60.00  158
 12  ω    109.00 162.00   0.50    3.16    --  107.75 125.00-180.00  106
 13  ω     36.00 110.00   0.50    3.16    --  107.75   0.00-120.00  148
 14  ω     77.00 106.00   0.50    3.16    --  107.75 -94.00   0.00   58
 15  ω     79.00 106.00   0.50    3.16    --  107.75 -94.00 -30.00   54
 16  ω     79.00 106.00   0.50    3.16    --  107.75 -94.00 -90.00   54
 17  ω     73.00 108.00   0.50    3.16    --  107.75-125.00 -90.00   70
 18  ω     44.00  98.00   0.50    3.16    --  107.75-125.00   0.00  108
 19  ω     48.00  74.00   0.50    3.16    --  107.75 -94.00 -90.00   52
 20  ω     48.00 106.00   0.50    3.16    --  107.75 -94.00-150.00  116
 21  ω     36.00  66.00   0.50    3.16    --  107.75 -61.00 -30.00   60
 22  ω     47.00  74.00   0.50    3.16    --  107.75 -77.00   0.00   54
 23  ω     51.00 105.00   0.50    3.16    --  107.75 -94.00  30.00  108
 24  ω     78.00 108.00   0.50    3.16    --  107.75-107.00 115.96   60
 25  ω     70.00 105.00   0.50    3.16    --  107.75 -94.00  90.00   70
 26  ω     53.00 102.00   0.50    3.16    --  107.75 -94.00 150.00   98
 27  ω     39.00  65.00   0.50    3.16    --  107.75 -73.00 120.00   52
 28  ω     38.00  77.00   0.50    3.16    --  107.75 -94.00 120.00   78
 29  ω     41.00 107.00   0.50    3.16    --  107.75-125.00 120.00  132
 30  ω     38.00  64.00   0.50    3.16    --  107.75 -94.00  90.00   52
 31  ω     36.00  90.00   0.50    3.16    --  107.75-125.00  90.00  108
 32  ω     36.00 109.00   0.50    3.16    --  107.75-115.00   2.00  146
 33  ω     45.00 105.00   0.50    3.16    --  107.75 -97.00-104.24  120
 34  ω     36.00  69.00   0.50    3.16    --  107.75 -61.00-180.00   66
 35  ω     38.00 106.00   0.50    3.16    --  107.75 -94.00-180.00  136
 36  ω     37.00  63.00   0.50    3.16    --  107.75 -61.00-150.00   52
 37  ω     36.00  75.00   0.50    3.16    --  107.75 -77.00 -90.00   78
 38  ω     38.00  69.00   0.50    3.16    --  107.75 -61.00 -90.00   62
 39  ω     34.00  94.00   0.50    0.79    --   48.05-125.00   0.00  120
 40  ω     38.00  64.00   0.50    3.16    --  107.75 -77.00  90.00   52
 41  ω     38.00  69.00   0.50    3.16    --  107.75 -61.00 150.00   62
 42  ω     36.00 106.00   0.50    3.16    --  107.75 -99.00 151.61  140
 43  ω    -20.00  67.00   0.50    0.79    --   48.05 -73.00 120.00  174
 44  ω    -17.00  22.00   0.50    0.79    --  -48.05  19.00 -60.00   78
 45  ω    -29.00  -3.00   0.50    0.79    --  -48.05  19.00-150.00   52
 46  ω    -28.00  16.00   0.50    0.79    --  -48.05  19.00-180.00   88
 47  ω    -68.00  23.00   0.50    0.79    --  -48.05  73.00-110.00  182
 48  ω    -46.00 -14.00   0.50    3.16    --  -86.25  45.00  60.00   64
 49  ω    -50.00 -16.00   0.50    3.16    --  -86.25  45.00  90.00   68
 50  ω    -68.00 -14.00   0.50    0.79    --  -48.05 125.00 150.00  108
 51  ω    -77.00 -52.00   0.50    3.16    --  -86.25  73.00-110.00   50
 52  ω    -97.00 -38.00   0.50    0.79    --  -48.05 -73.00 120.00  118
 53  ω     95.00 148.00   0.50    3.16    --  107.75 125.00 150.00  106
 54  ω   -119.00 -74.00   0.50    0.79    --  -48.05-125.00-120.00   90
 55  ω   -136.00-111.00   0.50    3.16    --  -86.25 -73.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                19607
_reflns_number_total             21540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.091(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1766
_refine_ls_number_reflns         21540
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)²+4.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.909(4)
 0.091(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 C117(H117), C122(H122), C139(H139), C46(H46), C64(H64), C63(H63), C41(H41),
 C144(H144)
3.b Secondary CH2 refined with riding coordinates:
 C140(H14B,H14C), C67(H67A,H67B), C43(H43A,H43B), C141(H14D,H14E), C119(H11B,
 H11C), C121(H12A,H12B), C42(H42A,H42B), C120(H12C,H12D), C44(H44A,H44B),
 C68(H68A,H68B), C65(H65A,H65B), C118(H11D,H11E), C45(H45A,H45B), C142(H14F,
 H14G), C66(H66A,H66B), C143(H14H,H14I)
3.c Aromatic/amide H refined with riding coordinates:
 N15(H15A), C16(H16), N11(H11), N13(H13), N10(H10A), N12(H12), N14(H14),
 C60(H60), N16(H16A), C93(H93), C32(H32), C14(H14A), C94(H94), N9(H9),
 C100(H100), C78(H78), C13(H13A), C89(H89), C102(H102), C129(H129), C86(H86),
 C74(H74), C1(H1), C29(H29), C58(H58), C31(H31), C103(H103), C61(H61), C4(H4),
 C96(H96), C128(H128), C150(H150), C80(H80), C11(H11A), C111(H111), C15(H15),
 C18(H18), C97(H97), C27(H27), C23(H23), C26(H26), C50(H50), C137(H137),
 C53(H53), C10(H10), C57(H57), C83(H83), C77(H77), C133(H133), C75(H75),
 C24(H24), C30(H30), C115(H115), C136(H136), C99(H99), C125(H125), C148(H148),
 C107(H107), C108(H108), C17(H17), C2(H2), C84(H84), C147(H147), C91(H91),
 C7(H7), C87(H87), C8(H8), C52(H52), C126(H126), C90(H90), C49(H49), C134(H134),
  C72(H72), C20(H20), C21(H21), C81(H81), C114(H114), C5(H5), C71(H71),
 C106(H106), C92(H92), C112(H112), C151(H151), C35(H35), C105(H105), C36(H36),
 C39(H39), C38(H38)
;
_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
Co4 Co 0.90911(6) 0.61548(6) 0.57562(5) 0.01937(19) Uani 1 1 d . . . . .
Co3 Co 0.13300(6) 0.66120(6) 0.45713(5) 0.01939(19) Uani 1 1 d . . . . .
Co1 Co 0.40145(6) 1.00319(6) 0.56887(5) 0.02008(19) Uani 1 1 d . . . . .
Co2 Co 0.64504(6) 1.00222(6) 0.43460(6) 0.0236(2) Uani 1 1 d . . . . .
O24 O 0.7802(3) 0.6041(3) 0.6303(3) 0.0272(9) Uani 1 1 d . . . . .
O20 O -0.0076(3) 0.6033(3) 0.6482(3) 0.0238(8) Uani 1 1 d . . . . .
O10 O 0.9133(3) 0.6127(3) 0.4561(2) 0.0266(9) Uani 1 1 d . . . . .
O12 O 1.2780(3) 0.9808(3) 0.6392(3) 0.0263(9) Uani 1 1 d . . . . .
O9 O 1.0448(3) 0.6652(3) 0.3881(3) 0.0246(8) Uani 1 1 d . . . . .
O17 O 0.3767(3) 0.9958(3) 0.4568(3) 0.0329(10) Uani 1 1 d . . . . .
O19 O 0.1207(3) 0.6589(3) 0.5746(3) 0.0242(8) Uani 1 1 d . . . . .
O21 O 0.2745(3) 0.6655(3) 0.9266(3) 0.0336(10) Uani 1 1 d . . . . .
O15 O 0.6412(3) 0.9859(3) 0.5524(3) 0.0276(9) Uani 1 1 d . . . . .
O22 O 0.3938(4) 0.4062(4) 0.8598(4) 0.0518(15) Uani 1 1 d . . . . .
O13 O 0.8953(3) 0.7811(3) 0.8579(3) 0.0325(10) Uani 1 1 d . . . . .
O8 O 0.9248(3) 0.6268(4) 0.0267(3) 0.0393(12) Uani 1 1 d . . . . .
O6 O 0.2605(3) 0.6362(3) 0.3939(3) 0.0259(9) Uani 1 1 d . . . . .
O16 O 0.4971(3) 1.0073(3) 0.6266(3) 0.0268(9) Uani 1 1 d . . . . .
O18 O 0.5225(3) 1.0160(3) 0.4110(3) 0.0386(11) Uani 1 1 d . . . . .
O3 O 0.1430(3) 0.7962(3) 0.1046(3) 0.0417(12) Uani 1 1 d . . . . .
N2 N 0.1312(3) 0.5212(3) 0.4597(3) 0.0223(10) Uani 1 1 d . . . . .
O1 O -0.2118(3) 0.9825(3) 0.3939(3) 0.0339(10) Uani 1 1 d . . . . .
N1 N 0.1288(3) -0.2036(3) 0.4548(3) 0.0215(10) Uani 1 1 d . . . . .
N6 N 0.6437(3) 0.8645(3) 0.4269(3) 0.0222(10) Uani 1 1 d . . . . .
O4 O 0.4332(4) 1.0496(4) 0.0301(3) 0.0461(13) Uani 1 1 d . . . . .
O23 O 0.7352(3) 0.7202(3) 0.7048(3) 0.0396(12) Uani 1 1 d . . . . .
N4 N 0.4005(3) 0.1380(3) 0.5639(3) 0.0237(10) Uani 1 1 d . . . . .
N15 N 0.3540(4) 0.9299(4) 0.0549(3) 0.0282(11) Uani 1 1 d . . . . .
H15A H 0.3332 0.8903 0.0893 0.034 Uiso 1 1 calc R U . . .
O11 O 1.2250(4) 1.1031(4) 0.7029(4) 0.0501(14) Uani 1 1 d . . . . .
N5 N 0.6430(4) 0.1381(3) 0.4408(3) 0.0265(11) Uani 1 1 d . . . . .
C12 C 0.1309(4) -0.0247(4) 0.4512(4) 0.0239(12) Uani 1 1 d . . . . .
N7 N 0.9142(3) -0.2497(3) 0.5773(3) 0.0208(10) Uani 1 1 d . . . . .
C16 C 0.1412(4) -0.0733(4) 0.5191(4) 0.0250(12) Uani 1 1 d . . . . .
H16 H 0.1490 -0.0465 0.5643 0.030 Uiso 1 1 calc R U . . .
N8 N 0.9137(3) 0.4754(3) 0.5724(3) 0.0205(10) Uani 1 1 d . . . . .
N11 N 0.3933(3) 0.5008(4) 0.9591(3) 0.0294(11) Uani 1 1 d . . . . .
H11 H 0.4184 0.5440 0.9715 0.035 Uiso 1 1 calc R U . . .
O5 O 0.2772(4) 0.7391(4) 0.3003(3) 0.0514(15) Uani 1 1 d . . . . .
C28 C 0.9085(4) -0.0691(4) 0.5860(4) 0.0242(12) Uani 1 1 d . . . . .
N13 N 0.8348(4) 0.5200(4) 0.0766(3) 0.0315(12) Uani 1 1 d . . . . .
H13 H 0.8110 0.4888 0.1179 0.038 Uiso 1 1 calc R U . . .
N10 N 0.6969(4) 0.8954(4) 0.9504(3) 0.0318(12) Uani 1 1 d . . . . .
H10A H 0.6976 0.8524 0.9203 0.038 Uiso 1 1 calc R U . . .
N3 N 0.4191(3) 0.8628(3) 0.5659(3) 0.0215(10) Uani 1 1 d . . . . .
N12 N 0.2039(3) 0.5414(4) 0.9626(3) 0.0267(10) Uani 1 1 d . . . . .
H12 H 0.1710 0.5052 0.9487 0.032 Uiso 1 1 calc R U . . .
C59 C 0.9075(4) 0.5933(4) 0.1654(4) 0.0286(13) Uani 1 1 d . . . . .
O14 O 0.6791(5) 1.0381(4) 0.9603(4) 0.0558(17) Uani 1 1 d . . . . .
N14 N 0.6509(3) 0.5032(4) 0.0655(3) 0.0320(12) Uani 1 1 d . . . . .
H14 H 0.6226 0.5450 0.0471 0.038 Uiso 1 1 calc R U . . .
O7 O 0.6575(4) 0.4215(4) 0.1753(3) 0.0538(16) Uani 1 1 d . . . . .
C6 C 0.1353(4) 0.2484(4) 0.4538(4) 0.0270(13) Uani 1 1 d . . . . .
O2 O -0.2778(3) 1.0142(4) 0.2980(3) 0.0413(12) Uani 1 1 d . . . . .
C124 C 0.9963(4) 0.8933(4) 0.8387(4) 0.0268(12) Uani 1 1 d . . . . .
C101 C 0.6463(4) 0.4116(4) 0.4374(4) 0.0248(12) Uani 1 1 d . . . . .
C60 C 0.9805(4) 0.6386(4) 0.1683(4) 0.0286(13) Uani 1 1 d . . . . .
H60 H 1.0158 0.6622 0.1210 0.034 Uiso 1 1 calc R U . . .
N16 N 0.1718(4) 0.9194(4) 0.0348(3) 0.0347(12) Uani 1 1 d . . . . .
H16A H 0.1549 0.9723 0.0315 0.042 Uiso 1 1 calc R U . . .
C93 C 0.5946(4) 0.8241(4) 0.3887(4) 0.0264(12) Uani 1 1 d . . . . .
H93 H 0.5594 0.8562 0.3603 0.032 Uiso 1 1 calc R U . . .
C32 C 0.9185(4) -0.1218(4) 0.6508(4) 0.0203(11) Uani 1 1 d . . . . .
H32 H 0.9235 -0.0977 0.6983 0.024 Uiso 1 1 calc R U . . .
C138 C 0.2246(4) 0.6097(4) 0.9156(4) 0.0271(12) Uani 1 1 d . . . . .
C14 C 0.1177(4) -0.1567(4) 0.3915(4) 0.0236(11) Uani 1 1 d . . . . .
H14A H 0.1103 -0.1850 0.3470 0.028 Uiso 1 1 calc R U . . .
C94 C 0.5925(4) 0.7349(4) 0.3884(4) 0.0248(12) Uani 1 1 d . . . . .
H94 H 0.5559 0.7091 0.3614 0.030 Uiso 1 1 calc R U . . .
N9 N 0.8807(4) 0.8709(4) 0.9640(3) 0.0308(11) Uani 1 1 d . . . . .
H9 H 0.9013 0.9149 0.9801 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4387(4) 0.9927(4) 0.3153(4) 0.0251(12) Uani 1 1 d . . . . .
C100 C 0.6236(5) 0.4603(5) 0.3743(4) 0.0334(14) Uani 1 1 d . . . . .
H100 H 0.6085 0.4323 0.3330 0.040 Uiso 1 1 calc R U . . .
C85 C 0.4184(4) 0.5892(4) 0.5686(4) 0.0226(11) Uani 1 1 d . . . . .
C56 C 0.9466(4) 0.6188(4) 0.3132(3) 0.0220(11) Uani 1 1 d . . . . .
C145 C 0.4241(5) 0.4704(5) 0.8830(4) 0.0341(14) Uani 1 1 d . . . . .
C25 C 0.9053(4) 0.0239(4) 0.5893(4) 0.0246(12) Uani 1 1 d . . . . .
C78 C 0.4114(4) 0.2753(4) 0.4959(4) 0.0275(12) Uani 1 1 d . . . . .
H78 H 0.4155 0.3061 0.4479 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1165(4) -0.0696(5) 0.3877(4) 0.0284(13) Uani 1 1 d . . . . .
H13A H 0.1061 -0.0406 0.3425 0.034 Uiso 1 1 calc R U . . .
C62 C 0.8900(4) 0.5808(4) 0.0835(4) 0.0271(12) Uani 1 1 d . . . . .
C89 C 0.3629(4) 0.7341(4) 0.5294(4) 0.0247(12) Uani 1 1 d . . . . .
H89 H 0.3240 0.7092 0.5041 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1318(4) 0.0685(4) 0.4525(4) 0.0257(12) Uani 1 1 d . . . . .
C54 C 0.4468(5) 1.0013(4) 0.3999(4) 0.0305(13) Uani 1 1 d . . . . .
C102 C 0.6693(5) 0.4563(5) 0.4982(4) 0.0294(13) Uani 1 1 d . . . . .
H102 H 0.6849 0.4261 0.5407 0.035 Uiso 1 1 calc R U . . .
C129 C 1.0008(4) 0.9809(4) 0.8478(4) 0.0296(13) Uani 1 1 d . . . . .
H129 H 0.9565 1.0105 0.8866 0.036 Uiso 1 1 calc R U . . .
C86 C 0.4424(4) 0.5399(4) 0.6287(4) 0.0253(12) Uani 1 1 d . . . . .
H86 H 0.4616 0.5657 0.6691 0.030 Uiso 1 1 calc R U . . .
C74 C 0.3988(4) 0.5349(4) 0.2933(3) 0.0262(12) Uani 1 1 d . . . . .
H74 H 0.3549 0.5065 0.3312 0.031 Uiso 1 1 calc R U . . .
C1 C 0.1211(4) 0.4812(4) 0.3965(4) 0.0256(12) Uani 1 1 d . . . . .
H1 H 0.1134 0.5141 0.3524 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8993(4) -0.1109(4) 0.5181(4) 0.0252(12) Uani 1 1 d . . . . .
H29 H 0.8905 -0.0790 0.4737 0.030 Uiso 1 1 calc R U . . .
C58 C 0.8515(4) 0.5623(5) 0.2377(4) 0.0304(13) Uani 1 1 d . . . . .
H58 H 0.8010 0.5327 0.2364 0.036 Uiso 1 1 calc R U . . .
C135 C 0.1824(4) 0.6176(4) 0.8453(4) 0.0272(12) Uani 1 1 d . . . . .
C31 C 0.9210(4) -0.2100(4) 0.6448(4) 0.0230(11) Uani 1 1 d . . . . .
H31 H 0.9277 -0.2434 0.6890 0.028 Uiso 1 1 calc R U . . .
C55 C 0.9697(4) 0.6339(4) 0.3913(3) 0.0210(11) Uani 1 1 d . . . . .
C82 C 0.4092(4) 0.4103(4) 0.5686(4) 0.0272(13) Uani 1 1 d . . . . .
C48 C 0.4156(5) 0.9856(5) 0.1589(4) 0.0315(13) Uani 1 1 d . . . . .
C103 C 0.6693(4) 0.5436(4) 0.4963(4) 0.0265(12) Uani 1 1 d . . . . .
H103 H 0.6850 0.5716 0.5373 0.032 Uiso 1 1 calc R U . . .
C61 C 1.0020(4) 0.6496(4) 0.2409(4) 0.0259(12) Uani 1 1 d . . . . .
H61 H 1.0536 0.6777 0.2417 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1365(4) 0.3419(4) 0.4540(4) 0.0247(12) Uani 1 1 d . . . . .
C130 C 1.2200(4) 1.0256(4) 0.6914(4) 0.0260(12) Uani 1 1 d . . . . .
C73 C 0.3867(4) 0.6223(4) 0.2826(3) 0.0265(12) Uani 1 1 d . . . . .
C4 C 0.1523(4) 0.3830(4) 0.5201(4) 0.0264(12) Uani 1 1 d . . . . .
H4 H 0.1647 0.3516 0.5634 0.032 Uiso 1 1 calc R U . . .
C140 C 0.1585(5) 0.4842(5) 1.1005(4) 0.0337(14) Uani 1 1 d . . . . .
H14B H 0.1037 0.5211 1.1095 0.040 Uiso 1 1 calc R U . . .
H14C H 0.1456 0.4299 1.0820 0.040 Uiso 1 1 calc R U . . .
C96 C 0.6988(4) 0.7301(4) 0.4683(4) 0.0283(12) Uani 1 1 d . . . . .
H96 H 0.7371 0.7004 0.4951 0.034 Uiso 1 1 calc R U . . .
C128 C 1.0723(4) 1.0230(4) 0.7981(4) 0.0287(13) Uani 1 1 d . . . . .
H128 H 1.0748 1.0814 0.8032 0.034 Uiso 1 1 calc R U . . .
C150 C 0.6429(4) 0.5135(4) 0.7290(4) 0.0272(12) Uani 1 1 d . . . . .
H150 H 0.6907 0.4825 0.6949 0.033 Uiso 1 1 calc R U . . .
C80 C 0.4024(4) 0.2668(4) 0.6356(4) 0.0288(13) Uani 1 1 d . . . . .
H80 H 0.3999 0.2919 0.6847 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1832(4) 0.1962(4) 0.4988(4) 0.0281(13) Uani 1 1 d . . . . .
H11A H 0.2157 0.2209 0.5304 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9075(4) 0.2975(4) 0.5816(4) 0.0239(12) Uani 1 1 d . . . . .
C152 C 0.7258(4) 0.6468(4) 0.6862(4) 0.0258(12) Uani 1 1 d . . . . .
C111 C 0.5662(5) 1.0434(5) 0.7597(4) 0.0356(15) Uani 1 1 d . . . . .
H111 H 0.5198 1.0823 0.7539 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1396(4) -0.1602(4) 0.5187(4) 0.0237(12) Uani 1 1 d . . . . .
H15 H 0.1462 -0.1909 0.5644 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9000(4) 0.3439(4) 0.5139(4) 0.0275(13) Uani 1 1 d . . . . .
H18 H 0.8923 0.3158 0.4694 0.033 Uiso 1 1 calc R U . . .
C98 C 0.6456(4) 0.5913(4) 0.4328(4) 0.0241(12) Uani 1 1 d . . . . .
C97 C 0.6940(4) 0.8189(4) 0.4669(4) 0.0294(13) Uani 1 1 d . . . . .
H97 H 0.7275 0.8471 0.4953 0.035 Uiso 1 1 calc R U . . .
C146 C 0.4979(4) 0.5171(4) 0.8282(4) 0.0264(12) Uani 1 1 d . . . . .
C27 C 0.9554(4) 0.1544(4) 0.6310(4) 0.0258(12) Uani 1 1 d . . . . .
H27 H 0.9892 0.1816 0.6598 0.031 Uiso 1 1 calc R U . . .
C79 C 0.4091(4) 0.3170(4) 0.5667(4) 0.0250(12) Uani 1 1 d . . . . .
C23 C 0.8542(5) 0.1615(4) 0.5445(4) 0.0292(13) Uani 1 1 d . . . . .
H23 H 0.8199 0.1935 0.5153 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9552(5) 0.0660(4) 0.6331(4) 0.0280(13) Uani 1 1 d . . . . .
H26 H 0.9884 0.0346 0.6637 0.034 Uiso 1 1 calc R U . . .
C50 C 0.5048(4) 1.0224(4) 0.2490(4) 0.0318(13) Uani 1 1 d . . . . .
H50 H 0.5569 1.0442 0.2573 0.038 Uiso 1 1 calc R U . . .
C132 C 0.1088(4) 0.6271(4) 0.7121(4) 0.0245(12) Uani 1 1 d . . . . .
C137 C 0.0538(4) 0.6095(4) 0.7892(4) 0.0280(12) Uani 1 1 d . . . . .
H137 H -0.0074 0.6007 0.7964 0.034 Uiso 1 1 calc R U . . .
C127 C 1.1407(4) 0.9792(4) 0.7405(4) 0.0241(11) Uani 1 1 d . . . . .
C53 C 0.3518(4) 0.9530(5) 0.2248(4) 0.0315(14) Uani 1 1 d . . . . .
H53 H 0.3015 0.9278 0.2164 0.038 Uiso 1 1 calc R U . . .
C88 C 0.4183(4) 0.6849(4) 0.5682(3) 0.0209(11) Uani 1 1 d . . . . .
C10 C 0.1823(4) 0.1081(4) 0.4965(4) 0.0286(13) Uani 1 1 d . . . . .
H10 H 0.2163 0.0747 0.5250 0.034 Uiso 1 1 calc R U . . .
C57 C 0.8708(4) 0.5754(4) 0.3105(4) 0.0245(12) Uani 1 1 d . . . . .
H57 H 0.8329 0.5551 0.3581 0.029 Uiso 1 1 calc R U . . .
C83 C 0.3869(4) 0.4621(4) 0.5088(4) 0.0293(13) Uani 1 1 d . . . . .
H83 H 0.3700 0.4370 0.4668 0.035 Uiso 1 1 calc R U . . .
C77 C 0.4076(4) 0.1878(4) 0.4971(4) 0.0266(12) Uani 1 1 d . . . . .
H77 H 0.4102 0.1614 0.4487 0.032 Uiso 1 1 calc R U . . .
C133 C 0.1986(4) 0.6424(4) 0.7033(4) 0.0273(13) Uani 1 1 d . . . . .
H133 H 0.2350 0.6550 0.6522 0.033 Uiso 1 1 calc R U . . .
C75 C 0.4748(5) 0.4887(5) 0.2487(4) 0.0311(13) Uani 1 1 d . . . . .
H75 H 0.4819 0.4303 0.2572 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8536(4) 0.0739(4) 0.5456(4) 0.0303(13) Uani 1 1 d . . . . .
H24 H 0.8187 0.0476 0.5172 0.036 Uiso 1 1 calc R U . . .
C104 C 0.6452(4) 0.3193(4) 0.4392(4) 0.0250(12) Uani 1 1 d . . . . .
C30 C 0.9029(4) -0.1980(4) 0.5155(4) 0.0227(11) Uani 1 1 d . . . . .
H30 H 0.8972 -0.2230 0.4687 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9051(4) 0.2027(4) 0.5862(4) 0.0270(13) Uani 1 1 d . . . . .
C117 C 0.7162(4) 0.8807(4) 1.0287(4) 0.0288(13) Uani 1 1 d . . . . .
H117 H 0.7215 0.9360 1.0513 0.035 Uiso 1 1 calc R U . . .
C115 C 0.6801(4) 0.9337(5) 0.7049(4) 0.0302(13) Uani 1 1 d . . . . .
H115 H 0.7114 0.8999 0.6620 0.036 Uiso 1 1 calc R U . . .
C70 C 0.5408(4) 0.5313(5) 0.1906(4) 0.0298(13) Uani 1 1 d . . . . .
C136 C 0.0916(4) 0.6053(4) 0.8548(4) 0.0288(13) Uani 1 1 d . . . . .
H136 H 0.0551 0.5940 0.9061 0.035 Uiso 1 1 calc R U . . .
C99 C 0.6228(5) 0.5470(5) 0.3713(4) 0.0326(14) Uani 1 1 d . . . . .
H99 H 0.6072 0.5768 0.3287 0.039 Uiso 1 1 calc R U . . .
C67 C 0.8738(5) 0.4472(6) -0.1410(4) 0.0443(18) Uani 1 1 d . . . . .
H67A H 0.9238 0.4145 -0.1760 0.053 Uiso 1 1 calc R U . . .
H67B H 0.8684 0.5029 -0.1658 0.053 Uiso 1 1 calc R U . . .
C122 C 0.8065(4) 0.8285(5) 1.0197(4) 0.0317(14) Uani 1 1 d . . . . .
H122 H 0.8014 0.7723 0.9987 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3180(5) 0.8526(5) -0.1742(4) 0.0358(15) Uani 1 1 d . . . . .
H43A H 0.3271 0.7921 -0.1641 0.043 Uiso 1 1 calc R U . . .
H43B H 0.3067 0.8600 -0.2274 0.043 Uiso 1 1 calc R U . . .
C139 C 0.2331(5) 0.5238(4) 1.0360(4) 0.0305(13) Uani 1 1 d . . . . .
H139 H 0.2460 0.5780 1.0562 0.037 Uiso 1 1 calc R U . . .
C125 C 1.0625(4) 0.8500(4) 0.7806(4) 0.0250(12) Uani 1 1 d . . . . .
H125 H 1.0587 0.7921 0.7735 0.030 Uiso 1 1 calc R U . . .
C95 C 0.6464(4) 0.6859(4) 0.4295(4) 0.0237(12) Uani 1 1 d . . . . .
C148 C 0.5692(4) 0.6478(5) 0.7796(4) 0.0290(13) Uani 1 1 d . . . . .
H148 H 0.5673 0.7070 0.7789 0.035 Uiso 1 1 calc R U . . .
C131 C 0.0703(4) 0.6308(4) 0.6398(3) 0.0213(11) Uani 1 1 d . . . . .
C107 C 0.6398(4) 0.1813(4) 0.5085(4) 0.0288(13) Uani 1 1 d . . . . .
H107 H 0.6381 0.1508 0.5563 0.035 Uiso 1 1 calc R U . . .
C108 C 0.6390(4) 0.2707(5) 0.5095(4) 0.0333(14) Uani 1 1 d . . . . .
H108 H 0.6342 0.2977 0.5581 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9035(5) 0.4301(5) 0.5109(4) 0.0296(13) Uani 1 1 d . . . . .
H17 H 0.8986 0.4589 0.4638 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1210(5) 0.3928(4) 0.3910(4) 0.0315(14) Uani 1 1 d . . . . .
H2 H 0.1107 0.3685 0.3455 0.038 Uiso 1 1 calc R U . . .
C84 C 0.3888(5) 0.5492(4) 0.5094(4) 0.0312(14) Uani 1 1 d . . . . .
H84 H 0.3700 0.5819 0.4698 0.037 Uiso 1 1 calc R U . . .
C147 C 0.4972(4) 0.6054(4) 0.8285(4) 0.0272(12) Uani 1 1 d . . . . .
H147 H 0.4484 0.6362 0.8614 0.033 Uiso 1 1 calc R U . . .
C91 C 0.4718(4) 0.8159(4) 0.6041(4) 0.0260(12) Uani 1 1 d . . . . .
H91 H 0.5080 0.8432 0.6305 0.031 Uiso 1 1 calc R U . . .
C7 C 0.0847(5) 0.2089(4) 0.4083(4) 0.0297(13) Uani 1 1 d . . . . .
H7 H 0.0529 0.2421 0.3777 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3367(4) 0.9318(4) -0.0253(4) 0.0288(13) Uani 1 1 d . . . . .
H46 H 0.3277 0.9914 -0.0413 0.035 Uiso 1 1 calc R U . . .
C149 C 0.6445(4) 0.6023(4) 0.7315(3) 0.0229(11) Uani 1 1 d . . . . .
C87 C 0.4380(5) 0.4524(4) 0.6293(4) 0.0277(13) Uani 1 1 d . . . . .
H87 H 0.4543 0.4202 0.6704 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4034(4) 0.9910(5) 0.0750(4) 0.0305(13) Uani 1 1 d . . . . .
C8 C 0.0820(5) 0.1205(4) 0.4088(4) 0.0279(13) Uani 1 1 d . . . . .
H8 H 0.0467 0.0955 0.3799 0.033 Uiso 1 1 calc R U . . .
C52 C 0.3619(4) 0.9576(5) 0.3024(4) 0.0321(14) Uani 1 1 d . . . . .
H52 H 0.3178 0.9374 0.3459 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0415(4) 0.9136(5) 0.1506(4) 0.0351(15) Uani 1 1 d . . . . .
C126 C 1.1355(4) 0.8931(4) 0.7324(4) 0.0273(12) Uani 1 1 d . . . . .
H126 H 1.1806 0.8632 0.6946 0.033 Uiso 1 1 calc R U . . .
C90 C 0.3677(4) 0.8234(4) 0.5300(4) 0.0262(12) Uani 1 1 d . . . . .
H90 H 0.3318 0.8565 0.5029 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4937(4) 1.0200(4) 0.1723(4) 0.0303(13) Uani 1 1 d . . . . .
H49 H 0.5375 1.0410 0.1289 0.036 Uiso 1 1 calc R U . . .
C134 C 0.2361(4) 0.6393(5) 0.7692(4) 0.0288(13) Uani 1 1 d . . . . .
H134 H 0.2964 0.6516 0.7627 0.035 Uiso 1 1 calc R U . . .
C69 C 0.6217(4) 0.4808(5) 0.1435(4) 0.0328(14) Uani 1 1 d . . . . .
C76 C 0.3013(4) 0.6716(4) 0.3280(4) 0.0283(13) Uani 1 1 d . . . . .
C141 C 0.1861(6) 0.4711(6) 1.1790(4) 0.0466(19) Uani 1 1 d . . . . .
H14D H 0.1382 0.4441 1.2186 0.056 Uiso 1 1 calc R U . . .
H14E H 0.1942 0.5259 1.1997 0.056 Uiso 1 1 calc R U . . .
C72 C 0.4528(4) 0.6644(5) 0.2253(4) 0.0326(14) Uani 1 1 d . . . . .
H72 H 0.4454 0.7228 0.2170 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9153(4) 0.3440(4) 0.6485(4) 0.0272(13) Uani 1 1 d . . . . .
H20 H 0.9172 0.3165 0.6970 0.033 Uiso 1 1 calc R U . . .
C119 C 0.6587(4) 0.8224(5) 1.1700(4) 0.0307(13) Uani 1 1 d . . . . .
H11B H 0.6102 0.7917 1.2050 0.037 Uiso 1 1 calc R U . . .
H11C H 0.6599 0.8774 1.1937 0.037 Uiso 1 1 calc R U . . .
C109 C 0.5814(4) 0.9949(4) 0.6182(4) 0.0227(11) Uani 1 1 d . . . . .
C21 C 0.9200(5) 0.4331(4) 0.6401(4) 0.0257(12) Uani 1 1 d . . . . .
H21 H 0.9278 0.4637 0.6832 0.031 Uiso 1 1 calc R U . . .
C116 C 0.6785(4) 0.9712(5) 0.9241(4) 0.0344(14) Uani 1 1 d . . . . .
C81 C 0.3993(4) 0.1792(4) 0.6318(4) 0.0233(11) Uani 1 1 d . . . . .
H81 H 0.3962 0.1471 0.6789 0.028 Uiso 1 1 calc R U . . .
C121 C 0.8277(5) 0.8173(5) 1.1025(4) 0.0345(14) Uani 1 1 d . . . . .
H12A H 0.8342 0.8726 1.1231 0.041 Uiso 1 1 calc R U . . .
H12B H 0.8845 0.7840 1.0967 0.041 Uiso 1 1 calc R U . . .
C123 C 0.9183(4) 0.8431(5) 0.8878(4) 0.0300(13) Uani 1 1 d . . . . .
C110 C 0.6113(4) 0.9908(4) 0.6955(4) 0.0296(13) Uani 1 1 d . . . . .
C114 C 0.7026(5) 0.9267(6) 0.7790(4) 0.0389(16) Uani 1 1 d . . . . .
H114 H 0.7480 0.8871 0.7857 0.047 Uiso 1 1 calc R U . . .
C113 C 0.6582(4) 0.9777(5) 0.8414(4) 0.0315(13) Uani 1 1 d . . . . .
C34 C -0.1186(5) 0.9683(5) 0.2605(4) 0.0379(15) Uani 1 1 d . . . . .
C40 C 0.1236(5) 0.8729(5) 0.0932(4) 0.0367(15) Uani 1 1 d . . . . .
C64 C 0.7287(4) 0.4598(6) 0.0102(4) 0.0376(16) Uani 1 1 d . . . . .
H64 H 0.7383 0.4025 0.0318 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1492(4) 0.4722(4) 0.5199(4) 0.0291(13) Uani 1 1 d . . . . .
H5 H 0.1602 0.4988 0.5639 0.035 Uiso 1 1 calc R U . . .
C71 C 0.5292(4) 0.6195(5) 0.1809(4) 0.0333(14) Uani 1 1 d . . . . .
H71 H 0.5736 0.6484 0.1441 0.040 Uiso 1 1 calc R U . . .
C33 C -0.2082(5) 0.9904(4) 0.3220(5) 0.0347(14) Uani 1 1 d . . . . .
C106 C 0.6458(5) 0.1856(5) 0.3742(5) 0.0363(15) Uani 1 1 d . . . . .
H106 H 0.6472 0.1576 0.3268 0.044 Uiso 1 1 calc R U . . .
C42 C 0.2354(4) 0.8889(5) -0.1102(4) 0.0315(13) Uani 1 1 d . . . . .
H42A H 0.1834 0.8562 -0.1092 0.038 Uiso 1 1 calc R U . . .
H42B H 0.2213 0.9473 -0.1248 0.038 Uiso 1 1 calc R U . . .
C92 C 0.4742(5) 0.7267(4) 0.6055(4) 0.0291(13) Uani 1 1 d . . . . .
H92 H 0.5128 0.6955 0.6311 0.035 Uiso 1 1 calc R U . . .
C112 C 0.5915(5) 1.0365(5) 0.8312(5) 0.0396(16) Uani 1 1 d . . . . .
H112 H 0.5629 1.0723 0.8735 0.048 Uiso 1 1 calc R U . . .
C120 C 0.7505(5) 0.7718(6) 1.1631(4) 0.0400(16) Uani 1 1 d . . . . .
H12C H 0.7472 0.7147 1.1448 0.048 Uiso 1 1 calc R U . . .
H12D H 0.7634 0.7673 1.2157 0.048 Uiso 1 1 calc R U . . .
C63 C 0.8152(4) 0.5069(5) -0.0014(4) 0.0334(15) Uani 1 1 d . . . . .
H63 H 0.8065 0.5627 -0.0263 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2527(4) 0.8866(4) -0.0250(4) 0.0293(13) Uani 1 1 d . . . . .
H41 H 0.2637 0.8268 -0.0108 0.035 Uiso 1 1 calc R U . . .
C44 C 0.4033(4) 0.8974(5) -0.1724(4) 0.0333(14) Uani 1 1 d . . . . .
H44A H 0.3969 0.9567 -0.1884 0.040 Uiso 1 1 calc R U . . .
H44B H 0.4554 0.8710 -0.2106 0.040 Uiso 1 1 calc R U . . .
C68 C 0.8924(4) 0.4566(6) -0.0586(4) 0.0374(17) Uani 1 1 d . . . . .
H68A H 0.9004 0.4006 -0.0352 0.045 Uiso 1 1 calc R U . . .
H68B H 0.9483 0.4854 -0.0651 0.045 Uiso 1 1 calc R U . . .
C65 C 0.7059(5) 0.4518(7) -0.0719(4) 0.046(2) Uani 1 1 d . . . . .
H65A H 0.6964 0.5080 -0.0943 0.056 Uiso 1 1 calc R U . . .
H65B H 0.6506 0.4220 -0.0646 0.056 Uiso 1 1 calc R U . . .
C151 C 0.5706(4) 0.4713(4) 0.7771(4) 0.0307(13) Uani 1 1 d . . . . .
H151 H 0.5705 0.4123 0.7754 0.037 Uiso 1 1 calc R U . . .
C144 C 0.3205(4) 0.4649(4) 1.0208(4) 0.0299(13) Uani 1 1 d . . . . .
H144 H 0.3077 0.4097 1.0024 0.036 Uiso 1 1 calc R U . . .
C35 C -0.0680(5) 0.9003(5) 0.2793(4) 0.0390(16) Uani 1 1 d . . . . .
H35 H -0.0857 0.8730 0.3294 0.047 Uiso 1 1 calc R U . . .
C118 C 0.6412(4) 0.8350(5) 1.0876(4) 0.0313(13) Uani 1 1 d . . . . .
H11D H 0.5841 0.8677 1.0928 0.038 Uiso 1 1 calc R U . . .
H11E H 0.6357 0.7799 1.0661 0.038 Uiso 1 1 calc R U . . .
C105 C 0.6467(6) 0.2727(5) 0.3707(4) 0.0388(16) Uani 1 1 d . . . . .
H105 H 0.6484 0.3012 0.3219 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0099(5) 0.8722(5) 0.2231(5) 0.0419(17) Uani 1 1 d . . . . .
H36 H 0.0421 0.8234 0.2349 0.050 Uiso 1 1 calc R U . . .
C39 C -0.0917(6) 1.0092(6) 0.1862(5) 0.052(2) Uani 1 1 d . . . . .
H39 H -0.1270 1.0550 0.1731 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4184(4) 0.8917(5) -0.0872(4) 0.0329(14) Uani 1 1 d . . . . .
H45A H 0.4281 0.8325 -0.0725 0.040 Uiso 1 1 calc R U . . .
H45B H 0.4724 0.9210 -0.0866 0.040 Uiso 1 1 calc R U . . .
C142 C 0.2748(5) 0.4153(6) 1.1670(4) 0.0424(17) Uani 1 1 d . . . . .
H14F H 0.2945 0.4131 1.2166 0.051 Uiso 1 1 calc R U . . .
H14G H 0.2644 0.3578 1.1544 0.051 Uiso 1 1 calc R U . . .
C66 C 0.7859(5) 0.4019(7) -0.1304(4) 0.050(2) Uani 1 1 d . . . . .
H66A H 0.7930 0.3448 -0.1090 0.060 Uiso 1 1 calc R U . . .
H66B H 0.7727 0.3973 -0.1825 0.060 Uiso 1 1 calc R U . . .
C38 C -0.0115(6) 0.9817(6) 0.1308(5) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.0065 1.0090 0.0808 0.060 Uiso 1 1 calc R U . . .
C143 C 0.3485(5) 0.4513(6) 1.0988(5) 0.0418(17) Uani 1 1 d . . . . .
H14H H 0.3647 0.5052 1.1154 0.050 Uiso 1 1 calc R U . . .
H14I H 0.4020 0.4126 1.0893 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co4 O24 1.966(4) . ?
Co4 O20 1.991(4) 1_655 ?
Co4 O10 2.032(4) . ?
Co4 N7 2.130(5) 1_565 ?
Co4 N8 2.204(5) . ?
Co3 O9 2.004(4) 1_455 ?
Co3 O19 1.971(4) . ?
Co3 O6 1.990(4) . ?
Co3 N2 2.204(5) . ?
Co3 N1 2.123(5) 1_565 ?
Co1 O12 2.004(4) 1_455 ?
Co1 O17 2.056(4) . ?
Co1 O16 1.968(4) . ?
Co1 N4 2.120(5) 1_565 ?
Co1 N3 2.209(5) . ?
Co2 O15 2.010(5) . ?
Co2 O18 2.010(5) . ?
Co2 O1 2.123(5) 1_655 ?
Co2 N6 2.177(5) . ?
Co2 N5 2.142(5) 1_565 ?
Co2 O2 2.340(5) 1_655 ?
O24 C152 1.274(7) . ?
O20 Co4 1.991(4) 1_455 ?
O20 C131 1.262(7) . ?
O10 C55 1.268(7) . ?
O12 Co1 2.004(4) 1_655 ?
O12 C130 1.278(7) . ?
O9 Co3 2.004(4) 1_655 ?
O9 C55 1.264(7) . ?
O17 C54 1.254(9) . ?
O19 C131 1.266(7) . ?
O21 C138 1.248(8) . ?
O15 C109 1.260(7) . ?
O22 C145 1.254(9) . ?
O13 C123 1.226(8) . ?
O8 C62 1.219(8) . ?
O6 C76 1.270(8) . ?
O16 C109 1.261(7) . ?
O18 C54 1.256(8) . ?
O3 C40 1.246(9) . ?
N2 C1 1.316(8) . ?
N2 C5 1.343(8) . ?
O1 Co2 2.123(5) 1_455 ?
O1 C33 1.220(9) . ?
N1 Co3 2.123(5) 1_545 ?
N1 C14 1.331(8) . ?
N1 C15 1.359(8) . ?
N6 C93 1.317(8) . ?
N6 C97 1.321(8) . ?
O4 C47 1.215(9) . ?
O23 C152 1.234(8) . ?
N4 Co1 2.120(5) 1_545 ?
N4 C77 1.349(8) . ?
N4 C81 1.344(8) . ?
N15 H15A 0.8600 . ?
N15 C46 1.462(8) . ?
N15 C47 1.363(9) . ?
O11 C130 1.251(9) . ?
N5 Co2 2.141(5) 1_545 ?
N5 C107 1.353(9) . ?
N5 C106 1.335(10) . ?
C12 C16 1.408(9) . ?
C12 C13 1.386(9) . ?
C12 C9 1.468(9) . ?
N7 Co4 2.130(5) 1_545 ?
N7 C31 1.361(8) . ?
N7 C30 1.354(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.368(9) . ?
N8 C17 1.337(8) . ?
N8 C21 1.340(8) . ?
N11 H11 0.8600 . ?
N11 C145 1.357(9) . ?
N11 C144 1.451(8) . ?
O5 C76 1.224(9) . ?
C28 C32 1.399(9) . ?
C28 C25 1.464(9) . ?
C28 C29 1.396(8) . ?
N13 H13 0.8600 . ?
N13 C62 1.342(9) . ?
N13 C63 1.466(8) . ?
N10 H10A 0.8600 . ?
N10 C117 1.455(8) . ?
N10 C116 1.301(10) . ?
N3 C91 1.336(8) . ?
N3 C90 1.309(8) . ?
N12 H12 0.8600 . ?
N12 C138 1.327(9) . ?
N12 C139 1.451(8) . ?
C59 C60 1.372(9) . ?
C59 C62 1.515(8) . ?
C59 C58 1.404(9) . ?
O14 C116 1.240(9) . ?
N14 H14 0.8600 . ?
N14 C69 1.338(9) . ?
N14 C64 1.462(8) . ?
O7 C69 1.234(9) . ?
C6 C3 1.473(10) . ?
C6 C11 1.407(9) . ?
C6 C7 1.412(10) . ?
O2 Co2 2.340(5) 1_455 ?
O2 C33 1.267(9) . ?
C124 C129 1.401(9) . ?
C124 C125 1.384(8) . ?
C124 C123 1.519(9) . ?
C101 C100 1.408(9) . ?
C101 C102 1.403(9) . ?
C101 C104 1.453(9) . ?
C60 H60 0.9300 . ?
C60 C61 1.383(9) . ?
N16 H16A 0.8600 . ?
N16 C40 1.310(10) . ?
N16 C41 1.464(8) . ?
C93 H93 0.9300 . ?
C93 C94 1.405(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.393(8) . ?
C138 C135 1.502(8) . ?
C14 H14A 0.9300 . ?
C14 C13 1.370(9) . ?
C94 H94 0.9300 . ?
C94 C95 1.397(9) . ?
N9 H9 0.8600 . ?
N9 C122 1.460(8) . ?
N9 C123 1.358(8) . ?
C51 C54 1.496(9) . ?
C51 C50 1.400(9) . ?
C51 C52 1.396(9) . ?
C100 H100 0.9300 . ?
C100 C99 1.362(10) . ?
C85 C86 1.381(9) . ?
C85 C88 1.506(8) . ?
C85 C84 1.392(9) . ?
C56 C55 1.497(8) . ?
C56 C61 1.398(8) . ?
C56 C57 1.392(8) . ?
C145 C146 1.485(9) . ?
C25 C26 1.405(9) . ?
C25 C24 1.410(9) . ?
C78 H78 0.9300 . ?
C78 C79 1.388(9) . ?
C78 C77 1.382(9) . ?
C13 H13A 0.9300 . ?
C89 H89 0.9300 . ?
C89 C88 1.390(9) . ?
C89 C90 1.411(9) . ?
C9 C10 1.393(9) . ?
C9 C8 1.409(9) . ?
C102 H102 0.9300 . ?
C102 C103 1.373(10) . ?
C129 H129 0.9300 . ?
C129 C128 1.390(9) . ?
C86 H86 0.9300 . ?
C86 C87 1.382(9) . ?
C74 H74 0.9300 . ?
C74 C73 1.388(9) . ?
C74 C75 1.390(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.398(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(9) . ?
C58 H58 0.9300 . ?
C58 C57 1.377(9) . ?
C135 C136 1.379(9) . ?
C135 C134 1.394(9) . ?
C31 H31 0.9300 . ?
C82 C79 1.468(10) . ?
C82 C83 1.386(9) . ?
C82 C87 1.424(9) . ?
C48 C53 1.395(9) . ?
C48 C47 1.495(9) . ?
C48 C49 1.412(9) . ?
C103 H103 0.9300 . ?
C103 C98 1.411(9) . ?
C61 H61 0.9300 . ?
C3 C4 1.402(9) . ?
C3 C2 1.383(9) . ?
C130 C127 1.501(9) . ?
C73 C76 1.516(8) . ?
C73 C72 1.397(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(9) . ?
C140 H14B 0.9700 . ?
C140 H14C 0.9700 . ?
C140 C139 1.517(9) . ?
C140 C141 1.513(10) . ?
C96 H96 0.9300 . ?
C96 C97 1.394(9) . ?
C96 C95 1.392(9) . ?
C128 H128 0.9300 . ?
C128 C127 1.400(8) . ?
C150 H150 0.9300 . ?
C150 C149 1.401(9) . ?
C150 C151 1.387(9) . ?
C80 H80 0.9300 . ?
C80 C79 1.385(9) . ?
C80 C81 1.387(9) . ?
C11 H11A 0.9300 . ?
C11 C10 1.390(10) . ?
C19 C18 1.375(9) . ?
C19 C22 1.495(9) . ?
C19 C20 1.413(8) . ?
C152 C149 1.487(8) . ?
C111 H111 0.9300 . ?
C111 C110 1.400(10) . ?
C111 C112 1.375(10) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.359(10) . ?
C98 C99 1.408(10) . ?
C98 C95 1.488(9) . ?
C97 H97 0.9300 . ?
C146 C147 1.388(10) . ?
C146 C151 1.399(9) . ?
C27 H27 0.9300 . ?
C27 C26 1.391(9) . ?
C27 C22 1.395(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(9) . ?
C23 C22 1.382(9) . ?
C26 H26 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.370(10) . ?
C132 C137 1.400(8) . ?
C132 C133 1.377(8) . ?
C132 C131 1.498(8) . ?
C137 H137 0.9300 . ?
C137 C136 1.387(9) . ?
C127 C126 1.376(9) . ?
C53 H53 0.9300 . ?
C53 C52 1.381(9) . ?
C88 C92 1.394(9) . ?
C10 H10 0.9300 . ?
C57 H57 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.374(10) . ?
C77 H77 0.9300 . ?
C133 H133 0.9300 . ?
C133 C134 1.390(8) . ?
C75 H75 0.9300 . ?
C75 C70 1.408(9) . ?
C24 H24 0.9300 . ?
C104 C108 1.390(10) . ?
C104 C105 1.398(9) . ?
C30 H30 0.9300 . ?
C117 H117 0.9800 . ?
C117 C122 1.535(9) . ?
C117 C118 1.519(9) . ?
C115 H115 0.9300 . ?
C115 C110 1.377(9) . ?
C115 C114 1.395(10) . ?
C70 C69 1.488(8) . ?
C70 C71 1.398(10) . ?
C136 H136 0.9300 . ?
C99 H99 0.9300 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.522(10) . ?
C67 C66 1.527(11) . ?
C122 H122 0.9800 . ?
C122 C121 1.535(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.534(9) . ?
C43 C44 1.527(10) . ?
C139 H139 0.9800 . ?
C139 C144 1.546(9) . ?
C125 H125 0.9300 . ?
C125 C126 1.402(9) . ?
C148 H148 0.9300 . ?
C148 C147 1.392(9) . ?
C148 C149 1.402(8) . ?
C107 H107 0.9300 . ?
C107 C108 1.406(10) . ?
C108 H108 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C84 H84 0.9300 . ?
C147 H147 0.9300 . ?
C91 H91 0.9300 . ?
C91 C92 1.402(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(10) . ?
C46 H46 0.9800 . ?
C46 C41 1.504(9) . ?
C46 C45 1.530(9) . ?
C87 H87 0.9300 . ?
C8 H8 0.9300 . ?
C52 H52 0.9300 . ?
C37 C40 1.502(9) . ?
C37 C36 1.369(10) . ?
C37 C38 1.389(10) . ?
C126 H126 0.9300 . ?
C90 H90 0.9300 . ?
C49 H49 0.9300 . ?
C134 H134 0.9300 . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C141 C142 1.538(12) . ?
C72 H72 0.9300 . ?
C72 C71 1.383(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(9) . ?
C119 H11B 0.9700 . ?
C119 H11C 0.9700 . ?
C119 C120 1.548(10) . ?
C119 C118 1.506(9) . ?
C109 C110 1.507(8) . ?
C21 H21 0.9300 . ?
C116 C113 1.524(9) . ?
C81 H81 0.9300 . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C121 C120 1.551(10) . ?
C114 H114 0.9300 . ?
C114 C113 1.365(10) . ?
C113 C112 1.374(10) . ?
C34 C33 1.525(10) . ?
C34 C35 1.359(11) . ?
C34 C39 1.382(11) . ?
C64 H64 0.9800 . ?
C64 C63 1.521(10) . ?
C64 C65 1.542(9) . ?
C5 H5 0.9300 . ?
C71 H71 0.9300 . ?
C106 H106 0.9300 . ?
C106 C105 1.371(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.547(8) . ?
C92 H92 0.9300 . ?
C112 H112 0.9300 . ?
C120 H12C 0.9700 . ?
C120 H12D 0.9700 . ?
C63 H63 0.9800 . ?
C63 C68 1.521(9) . ?
C41 H41 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.535(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.554(11) . ?
C151 H151 0.9300 . ?
C144 H144 0.9800 . ?
C144 C143 1.509(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(10) . ?
C118 H11D 0.9700 . ?
C118 H11E 0.9700 . ?
C105 H105 0.9300 . ?
C36 H36 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.395(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C142 C143 1.520(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C38 H38 0.9300 . ?
C143 H14H 0.9700 . ?
C143 H14I 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
O24 Co4 O20 114.66(19) . 1_655 ?
O24 Co4 O10 103.99(19) . . ?
O24 Co4 N7 99.62(19) . 1_565 ?
O24 Co4 N8 83.99(19) . . ?
O20 Co4 O10 139.86(18) 1_655 . ?
O20 Co4 N7 89.80(18) 1_655 1_565 ?
O20 Co4 N8 87.59(18) 1_655 . ?
O10 Co4 N7 94.23(19) . 1_565 ?
O10 Co4 N8 86.00(19) . . ?
N7 Co4 N8 176.20(19) 1_565 . ?
O9 Co3 N2 88.60(19) 1_455 . ?
O9 Co3 N1 89.44(19) 1_455 1_565 ?
O19 Co3 O9 134.29(18) . 1_455 ?
O19 Co3 O6 112.37(18) . . ?
O19 Co3 N2 89.49(19) . . ?
O19 Co3 N1 90.86(19) . 1_565 ?
O6 Co3 O9 112.55(18) . 1_455 ?
O6 Co3 N2 82.07(19) . . ?
O6 Co3 N1 100.01(19) . 1_565 ?
N1 Co3 N2 177.6(2) 1_565 . ?
O12 Co1 O17 99.82(19) 1_455 . ?
O12 Co1 N4 102.99(19) 1_455 1_565 ?
O12 Co1 N3 83.69(18) 1_455 . ?
O17 Co1 N4 93.2(2) . 1_565 ?
O17 Co1 N3 86.1(2) . . ?
O16 Co1 O12 114.94(19) . 1_455 ?
O16 Co1 O17 144.4(2) . . ?
O16 Co1 N4 86.47(19) . 1_565 ?
O16 Co1 N3 90.27(19) . . ?
N4 Co1 N3 173.3(2) 1_565 . ?
O15 Co2 O18 114.5(2) . . ?
O15 Co2 O1 94.80(19) . 1_655 ?
O15 Co2 N6 88.01(19) . . ?
O15 Co2 N5 93.0(2) . 1_565 ?
O15 Co2 O2 152.54(19) . 1_655 ?
O18 Co2 O1 150.2(2) . 1_655 ?
O18 Co2 N6 90.4(2) . . ?
O18 Co2 N5 87.9(2) . 1_565 ?
O18 Co2 O2 92.9(2) . 1_655 ?
O1 Co2 N6 85.02(18) 1_655 . ?
O1 Co2 N5 96.3(2) 1_655 1_565 ?
O1 Co2 O2 57.86(19) 1_655 1_655 ?
N6 Co2 O2 91.7(2) . 1_655 ?
N5 Co2 N6 178.3(2) 1_565 . ?
N5 Co2 O2 88.1(2) 1_565 1_655 ?
C152 O24 Co4 131.8(4) . . ?
C131 O20 Co4 130.2(4) . 1_455 ?
C55 O10 Co4 134.9(4) . . ?
C130 O12 Co1 132.8(4) . 1_655 ?
C55 O9 Co3 136.4(4) . 1_655 ?
C54 O17 Co1 113.1(4) . . ?
C131 O19 Co3 140.7(4) . . ?
C109 O15 Co2 135.6(4) . . ?
C76 O6 Co3 127.1(4) . . ?
C109 O16 Co1 142.9(4) . . ?
C54 O18 Co2 163.1(5) . . ?
C1 N2 Co3 119.9(4) . . ?
C1 N2 C5 116.5(6) . . ?
C5 N2 Co3 123.3(4) . . ?
C33 O1 Co2 95.8(4) . 1_455 ?
C14 N1 Co3 123.1(4) . 1_545 ?
C14 N1 C15 116.2(5) . . ?
C15 N1 Co3 120.7(4) . 1_545 ?
C93 N6 Co2 125.4(4) . . ?
C93 N6 C97 118.3(5) . . ?
C97 N6 Co2 116.2(4) . . ?
C77 N4 Co1 126.3(4) . 1_545 ?
C81 N4 Co1 118.2(4) . 1_545 ?
C81 N4 C77 115.3(5) . . ?
C46 N15 H15A 120.1 . . ?
C47 N15 H15A 120.1 . . ?
C47 N15 C46 119.8(5) . . ?
C107 N5 Co2 124.6(5) . 1_545 ?
C106 N5 Co2 119.7(5) . 1_545 ?
C106 N5 C107 115.7(6) . . ?
C16 C12 C9 119.6(6) . . ?
C13 C12 C16 116.2(6) . . ?
C13 C12 C9 124.1(6) . . ?
C31 N7 Co4 120.8(4) . 1_545 ?
C30 N7 Co4 123.0(4) . 1_545 ?
C30 N7 C31 115.9(5) . . ?
C12 C16 H16 120.0 . . ?
C15 C16 C12 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 N8 Co4 125.2(4) . . ?
C17 N8 C21 117.8(5) . . ?
C21 N8 Co4 116.8(4) . . ?
C145 N11 H11 117.9 . . ?
C145 N11 C144 124.1(6) . . ?
C144 N11 H11 117.9 . . ?
C32 C28 C25 122.6(5) . . ?
C29 C28 C32 115.6(6) . . ?
C29 C28 C25 121.8(6) . . ?
C62 N13 H13 120.1 . . ?
C62 N13 C63 119.8(6) . . ?
C63 N13 H13 120.1 . . ?
C117 N10 H10A 118.8 . . ?
C116 N10 H10A 118.8 . . ?
C116 N10 C117 122.3(6) . . ?
C91 N3 Co1 124.7(4) . . ?
C90 N3 Co1 116.7(4) . . ?
C90 N3 C91 118.3(5) . . ?
C138 N12 H12 117.9 . . ?
C138 N12 C139 124.2(6) . . ?
C139 N12 H12 117.9 . . ?
C60 C59 C62 117.9(6) . . ?
C60 C59 C58 119.2(6) . . ?
C58 C59 C62 122.9(6) . . ?
C69 N14 H14 118.6 . . ?
C69 N14 C64 122.9(6) . . ?
C64 N14 H14 118.5 . . ?
C11 C6 C3 121.6(6) . . ?
C11 C6 C7 118.2(6) . . ?
C7 C6 C3 120.2(6) . . ?
C33 O2 Co2 84.6(4) . 1_455 ?
C129 C124 C123 122.5(6) . . ?
C125 C124 C129 119.9(6) . . ?
C125 C124 C123 117.5(6) . . ?
C100 C101 C104 121.2(6) . . ?
C102 C101 C100 116.9(6) . . ?
C102 C101 C104 121.9(6) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.6(6) . . ?
C61 C60 H60 119.7 . . ?
C40 N16 H16A 118.1 . . ?
C40 N16 C41 123.8(6) . . ?
C41 N16 H16A 118.1 . . ?
N6 C93 H93 118.2 . . ?
N6 C93 C94 123.5(6) . . ?
C94 C93 H93 118.2 . . ?
C28 C32 H32 119.8 . . ?
C31 C32 C28 120.5(5) . . ?
C31 C32 H32 119.8 . . ?
O21 C138 N12 124.7(6) . . ?
O21 C138 C135 120.1(6) . . ?
N12 C138 C135 115.2(6) . . ?
N1 C14 H14A 117.8 . . ?
N1 C14 C13 124.4(6) . . ?
C13 C14 H14A 117.8 . . ?
C93 C94 H94 120.6 . . ?
C95 C94 C93 118.8(6) . . ?
C95 C94 H94 120.6 . . ?
C122 N9 H9 118.8 . . ?
C123 N9 H9 118.8 . . ?
C123 N9 C122 122.3(6) . . ?
C50 C51 C54 121.3(6) . . ?
C52 C51 C54 119.4(6) . . ?
C52 C51 C50 119.3(6) . . ?
C101 C100 H100 118.7 . . ?
C99 C100 C101 122.6(6) . . ?
C99 C100 H100 118.7 . . ?
C86 C85 C88 121.7(6) . . ?
C86 C85 C84 118.8(6) . . ?
C84 C85 C88 119.5(6) . . ?
C61 C56 C55 119.3(5) . . ?
C57 C56 C55 121.8(5) . . ?
C57 C56 C61 118.9(5) . . ?
O22 C145 N11 122.8(7) . . ?
O22 C145 C146 121.2(6) . . ?
N11 C145 C146 115.9(6) . . ?
C26 C25 C28 121.7(6) . . ?
C26 C25 C24 118.1(6) . . ?
C24 C25 C28 120.2(6) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(6) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13A 120.0 . . ?
O8 C62 N13 122.3(6) . . ?
O8 C62 C59 119.5(6) . . ?
N13 C62 C59 118.2(6) . . ?
C88 C89 H89 121.3 . . ?
C88 C89 C90 117.4(6) . . ?
C90 C89 H89 121.3 . . ?
C10 C9 C12 121.1(6) . . ?
C10 C9 C8 118.0(6) . . ?
C8 C9 C12 121.0(6) . . ?
O17 C54 O18 122.7(6) . . ?
O17 C54 C51 118.3(6) . . ?
O18 C54 C51 118.9(6) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 C101 121.4(6) . . ?
C103 C102 H102 119.3 . . ?
C124 C129 H129 120.5 . . ?
C128 C129 C124 119.1(6) . . ?
C128 C129 H129 120.5 . . ?
C85 C86 H86 119.9 . . ?
C85 C86 C87 120.2(6) . . ?
C87 C86 H86 119.9 . . ?
C73 C74 H74 119.1 . . ?
C73 C74 C75 121.7(6) . . ?
C75 C74 H74 119.1 . . ?
N2 C1 H1 117.7 . . ?
N2 C1 C2 124.7(6) . . ?
C2 C1 H1 117.7 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C59 C58 H58 119.8 . . ?
C57 C58 C59 120.4(6) . . ?
C57 C58 H58 119.8 . . ?
C136 C135 C138 121.4(6) . . ?
C136 C135 C134 119.5(6) . . ?
C134 C135 C138 119.1(6) . . ?
N7 C31 C32 123.0(6) . . ?
N7 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
O10 C55 C56 117.6(5) . . ?
O9 C55 O10 124.4(5) . . ?
O9 C55 C56 118.0(5) . . ?
C83 C82 C79 122.1(6) . . ?
C83 C82 C87 116.0(6) . . ?
C87 C82 C79 121.8(6) . . ?
C53 C48 C47 123.4(6) . . ?
C53 C48 C49 118.8(6) . . ?
C49 C48 C47 117.7(6) . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C98 120.8(6) . . ?
C98 C103 H103 119.6 . . ?
C60 C61 C56 120.4(6) . . ?
C60 C61 H61 119.8 . . ?
C56 C61 H61 119.8 . . ?
C4 C3 C6 120.3(6) . . ?
C2 C3 C6 122.4(6) . . ?
C2 C3 C4 117.3(6) . . ?
O12 C130 C127 115.4(5) . . ?
O11 C130 O12 125.0(6) . . ?
O11 C130 C127 119.6(5) . . ?
C74 C73 C76 121.4(6) . . ?
C74 C73 C72 118.9(6) . . ?
C72 C73 C76 119.6(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
H14B C140 H14C 108.0 . . ?
C139 C140 H14B 109.4 . . ?
C139 C140 H14C 109.4 . . ?
C141 C140 H14B 109.4 . . ?
C141 C140 H14C 109.4 . . ?
C141 C140 C139 111.0(6) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C95 C96 C97 120.3(6) . . ?
C129 C128 H128 119.3 . . ?
C129 C128 C127 121.3(6) . . ?
C127 C128 H128 119.3 . . ?
C149 C150 H150 119.7 . . ?
C151 C150 H150 119.7 . . ?
C151 C150 C149 120.5(6) . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.1(6) . . ?
C81 C80 H80 119.9 . . ?
C6 C11 H11A 119.8 . . ?
C10 C11 C6 120.5(6) . . ?
C10 C11 H11A 119.8 . . ?
C18 C19 C22 122.4(6) . . ?
C18 C19 C20 116.8(6) . . ?
C20 C19 C22 120.7(6) . . ?
O24 C152 C149 115.3(5) . . ?
O23 C152 O24 125.7(6) . . ?
O23 C152 C149 118.9(5) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C112 C111 C110 119.0(6) . . ?
N1 C15 C16 123.2(6) . . ?
N1 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C103 C98 C95 121.3(6) . . ?
C99 C98 C103 118.2(6) . . ?
C99 C98 C95 120.5(6) . . ?
N6 C97 C96 122.5(6) . . ?
N6 C97 H97 118.7 . . ?
C96 C97 H97 118.7 . . ?
C147 C146 C145 121.1(6) . . ?
C147 C146 C151 119.5(6) . . ?
C151 C146 C145 119.4(6) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C22 120.6(6) . . ?
C22 C27 H27 119.7 . . ?
C78 C79 C82 121.3(6) . . ?
C80 C79 C78 116.7(6) . . ?
C80 C79 C82 121.9(6) . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C51 C50 H50 119.5 . . ?
C49 C50 C51 120.9(6) . . ?
C49 C50 H50 119.5 . . ?
C137 C132 C131 120.6(5) . . ?
C133 C132 C137 119.3(6) . . ?
C133 C132 C131 120.1(5) . . ?
C132 C137 H137 120.4 . . ?
C136 C137 C132 119.3(6) . . ?
C136 C137 H137 120.4 . . ?
C128 C127 C130 119.9(6) . . ?
C126 C127 C130 121.1(5) . . ?
C126 C127 C128 118.9(6) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 C48 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C89 C88 C85 120.4(5) . . ?
C89 C88 C92 118.1(6) . . ?
C92 C88 C85 121.4(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.2(6) . . ?
C84 C83 H83 118.9 . . ?
N4 C77 C78 124.4(6) . . ?
N4 C77 H77 117.8 . . ?
C78 C77 H77 117.8 . . ?
C132 C133 H133 119.4 . . ?
C132 C133 C134 121.3(6) . . ?
C134 C133 H133 119.4 . . ?
C74 C75 H75 120.4 . . ?
C74 C75 C70 119.3(6) . . ?
C70 C75 H75 120.4 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(6) . . ?
C23 C24 H24 119.7 . . ?
C108 C104 C101 122.9(6) . . ?
C108 C104 C105 114.7(7) . . ?
C105 C104 C101 122.3(6) . . ?
N7 C30 C29 123.7(6) . . ?
N7 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C27 C22 C19 120.8(6) . . ?
C23 C22 C19 120.1(6) . . ?
C23 C22 C27 119.1(6) . . ?
N10 C117 H117 108.4 . . ?
N10 C117 C122 110.5(5) . . ?
N10 C117 C118 112.0(5) . . ?
C122 C117 H117 108.4 . . ?
C118 C117 H117 108.4 . . ?
C118 C117 C122 109.2(5) . . ?
C110 C115 H115 120.1 . . ?
C110 C115 C114 119.9(6) . . ?
C114 C115 H115 120.1 . . ?
C75 C70 C69 118.5(7) . . ?
C71 C70 C75 118.9(6) . . ?
C71 C70 C69 122.6(6) . . ?
C135 C136 C137 121.2(6) . . ?
C135 C136 H136 119.4 . . ?
C137 C136 H136 119.4 . . ?
C100 C99 C98 120.1(6) . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
H67A C67 H67B 108.3 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C68 C67 C66 109.2(6) . . ?
C66 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
N9 C122 C117 110.9(6) . . ?
N9 C122 H122 109.1 . . ?
N9 C122 C121 109.0(5) . . ?
C117 C122 H122 109.1 . . ?
C121 C122 C117 109.6(5) . . ?
C121 C122 H122 109.1 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 C42 110.8(6) . . ?
N12 C139 C140 110.7(5) . . ?
N12 C139 H139 108.1 . . ?
N12 C139 C144 112.0(5) . . ?
C140 C139 H139 108.1 . . ?
C140 C139 C144 109.6(5) . . ?
C144 C139 H139 108.1 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.2(6) . . ?
C126 C125 H125 119.9 . . ?
C94 C95 C98 121.2(6) . . ?
C96 C95 C94 116.6(6) . . ?
C96 C95 C98 122.2(6) . . ?
C147 C148 H148 119.7 . . ?
C147 C148 C149 120.7(6) . . ?
C149 C148 H148 119.7 . . ?
O20 C131 O19 125.7(5) . . ?
O20 C131 C132 117.8(5) . . ?
O19 C131 C132 116.4(5) . . ?
N5 C107 H107 118.7 . . ?
N5 C107 C108 122.5(6) . . ?
C108 C107 H107 118.7 . . ?
C104 C108 C107 121.2(7) . . ?
C104 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
N8 C17 C18 123.2(6) . . ?
N8 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2 120.5 . . ?
C85 C84 H84 119.6 . . ?
C83 C84 C85 120.9(6) . . ?
C83 C84 H84 119.6 . . ?
C146 C147 C148 120.3(6) . . ?
C146 C147 H147 119.9 . . ?
C148 C147 H147 119.9 . . ?
N3 C91 H91 119.1 . . ?
N3 C91 C92 121.9(6) . . ?
C92 C91 H91 119.1 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
N15 C46 H46 108.3 . . ?
N15 C46 C41 111.5(5) . . ?
N15 C46 C45 110.3(5) . . ?
C41 C46 H46 108.3 . . ?
C41 C46 C45 110.0(5) . . ?
C45 C46 H46 108.3 . . ?
C150 C149 C152 120.7(5) . . ?
C150 C149 C148 118.6(6) . . ?
C148 C149 C152 120.7(6) . . ?
C86 C87 C82 121.8(6) . . ?
C86 C87 H87 119.1 . . ?
C82 C87 H87 119.1 . . ?
O4 C47 N15 123.5(6) . . ?
O4 C47 C48 120.2(6) . . ?
N15 C47 C48 116.2(6) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.1 . . ?
C36 C37 C40 116.7(6) . . ?
C36 C37 C38 118.0(6) . . ?
C38 C37 C40 124.5(6) . . ?
C127 C126 C125 120.6(5) . . ?
C127 C126 H126 119.7 . . ?
C125 C126 H126 119.7 . . ?
N3 C90 C89 124.6(6) . . ?
N3 C90 H90 117.7 . . ?
C89 C90 H90 117.7 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(6) . . ?
C50 C49 H49 120.0 . . ?
C135 C134 H134 120.4 . . ?
C133 C134 C135 119.3(6) . . ?
C133 C134 H134 120.4 . . ?
N14 C69 C70 115.6(6) . . ?
O7 C69 N14 123.3(6) . . ?
O7 C69 C70 121.1(6) . . ?
O6 C76 C73 114.1(6) . . ?
O5 C76 O6 125.9(6) . . ?
O5 C76 C73 120.1(6) . . ?
C140 C141 H14D 109.4 . . ?
C140 C141 H14E 109.4 . . ?
C140 C141 C142 111.3(6) . . ?
H14D C141 H14E 108.0 . . ?
C142 C141 H14D 109.4 . . ?
C142 C141 H14E 109.4 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 C73 120.2(7) . . ?
C71 C72 H72 119.9 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(6) . . ?
C21 C20 H20 120.8 . . ?
H11B C119 H11C 108.2 . . ?
C120 C119 H11B 109.6 . . ?
C120 C119 H11C 109.6 . . ?
C118 C119 H11B 109.6 . . ?
C118 C119 H11C 109.6 . . ?
C118 C119 C120 110.1(5) . . ?
O15 C109 O16 126.4(5) . . ?
O15 C109 C110 118.2(5) . . ?
O16 C109 C110 115.3(5) . . ?
N8 C21 C20 122.5(6) . . ?
N8 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N10 C116 C113 117.1(6) . . ?
O14 C116 N10 124.8(7) . . ?
O14 C116 C113 118.1(7) . . ?
N4 C81 C80 123.8(6) . . ?
N4 C81 H81 118.1 . . ?
C80 C81 H81 118.1 . . ?
C122 C121 H12A 109.6 . . ?
C122 C121 H12B 109.6 . . ?
C122 C121 C120 110.5(6) . . ?
H12A C121 H12B 108.1 . . ?
C120 C121 H12A 109.6 . . ?
C120 C121 H12B 109.6 . . ?
O13 C123 C124 119.4(6) . . ?
O13 C123 N9 125.1(6) . . ?
N9 C123 C124 115.5(6) . . ?
C111 C110 C109 119.5(6) . . ?
C115 C110 C111 119.7(6) . . ?
C115 C110 C109 120.7(6) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 C115 120.2(6) . . ?
C113 C114 H114 119.9 . . ?
C114 C113 C116 122.3(6) . . ?
C114 C113 C112 119.9(6) . . ?
C112 C113 C116 117.8(6) . . ?
C35 C34 C33 116.2(6) . . ?
C35 C34 C39 120.2(7) . . ?
C39 C34 C33 123.4(7) . . ?
O3 C40 N16 123.4(6) . . ?
O3 C40 C37 117.6(6) . . ?
N16 C40 C37 119.0(6) . . ?
N14 C64 H64 108.9 . . ?
N14 C64 C63 112.4(6) . . ?
N14 C64 C65 108.0(6) . . ?
C63 C64 H64 108.9 . . ?
C63 C64 C65 109.8(6) . . ?
C65 C64 H64 108.9 . . ?
N2 C5 C4 123.5(6) . . ?
N2 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C70 C71 H71 119.4 . . ?
C72 C71 C70 121.1(6) . . ?
C72 C71 H71 119.4 . . ?
O1 C33 O2 121.2(7) . . ?
O1 C33 C34 118.9(6) . . ?
O2 C33 C34 119.8(7) . . ?
N5 C106 H106 117.7 . . ?
N5 C106 C105 124.7(7) . . ?
C105 C106 H106 117.7 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C43 C42 C41 111.9(5) . . ?
H42A C42 H42B 107.9 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C88 C92 C91 119.7(6) . . ?
C88 C92 H92 120.2 . . ?
C91 C92 H92 120.2 . . ?
C111 C112 H112 119.4 . . ?
C113 C112 C111 121.2(7) . . ?
C113 C112 H112 119.4 . . ?
C119 C120 C121 110.0(6) . . ?
C119 C120 H12C 109.7 . . ?
C119 C120 H12D 109.7 . . ?
C121 C120 H12C 109.7 . . ?
C121 C120 H12D 109.7 . . ?
H12C C120 H12D 108.2 . . ?
N13 C63 C64 110.6(5) . . ?
N13 C63 H63 108.6 . . ?
N13 C63 C68 111.8(5) . . ?
C64 C63 H63 108.6 . . ?
C64 C63 C68 108.7(6) . . ?
C68 C63 H63 108.6 . . ?
N16 C41 C46 113.4(5) . . ?
N16 C41 C42 110.4(5) . . ?
N16 C41 H41 107.3 . . ?
C46 C41 C42 110.8(5) . . ?
C46 C41 H41 107.3 . . ?
C42 C41 H41 107.3 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C43 C44 C45 110.2(6) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
C63 C68 C67 111.5(6) . . ?
C63 C68 H68A 109.3 . . ?
C63 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C64 C65 H65A 109.9 . . ?
C64 C65 H65B 109.9 . . ?
C64 C65 C66 108.9(6) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.9 . . ?
C66 C65 H65B 109.9 . . ?
C150 C151 C146 120.3(6) . . ?
C150 C151 H151 119.8 . . ?
C146 C151 H151 119.8 . . ?
N11 C144 C139 111.1(5) . . ?
N11 C144 H144 108.7 . . ?
N11 C144 C143 110.3(6) . . ?
C139 C144 H144 108.7 . . ?
C143 C144 C139 109.2(6) . . ?
C143 C144 H144 108.7 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(7) . . ?
C36 C35 H35 120.4 . . ?
C117 C118 H11D 109.1 . . ?
C117 C118 H11E 109.1 . . ?
C119 C118 C117 112.5(5) . . ?
C119 C118 H11D 109.1 . . ?
C119 C118 H11E 109.1 . . ?
H11D C118 H11E 107.8 . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.1(7) . . ?
C106 C105 H105 119.5 . . ?
C37 C36 C35 122.4(7) . . ?
C37 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.1(7) . . ?
C38 C39 H39 120.0 . . ?
C46 C45 C44 110.9(5) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C141 C142 H14F 109.6 . . ?
C141 C142 H14G 109.6 . . ?
H14F C142 H14G 108.1 . . ?
C143 C142 C141 110.4(7) . . ?
C143 C142 H14F 109.6 . . ?
C143 C142 H14G 109.6 . . ?
C67 C66 C65 110.5(7) . . ?
C67 C66 H66A 109.6 . . ?
C67 C66 H66B 109.6 . . ?
C65 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C37 C38 C39 119.9(7) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C144 C143 C142 113.4(6) . . ?
C144 C143 H14H 108.9 . . ?
C144 C143 H14I 108.9 . . ?
C142 C143 H14H 108.9 . . ?
C142 C143 H14I 108.9 . . ?
H14H C143 H14I 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co4 O24 C152 O23 21.0(10) . . . . ?
Co4 O24 C152 C149 -159.3(4) . . . . ?
Co4 O20 C131 O19 -14.9(9) 1_455 . . . ?
Co4 O20 C131 C132 167.6(4) 1_455 . . . ?
Co4 O10 C55 O9 0.0(9) . . . . ?
Co4 O10 C55 C56 178.6(4) . . . . ?
Co4 N7 C31 C32 -175.6(4) 1_545 . . . ?
Co4 N7 C30 C29 175.0(4) 1_545 . . . ?
Co4 N8 C17 C18 -174.8(5) . . . . ?
Co4 N8 C21 C20 174.1(5) . . . . ?
Co3 O9 C55 O10 26.3(9) 1_655 . . . ?
Co3 O9 C55 C56 -152.2(4) 1_655 . . . ?
Co3 O19 C131 O20 -14.6(10) . . . . ?
Co3 O19 C131 C132 162.9(4) . . . . ?
Co3 O6 C76 O5 16.8(10) . . . . ?
Co3 O6 C76 C73 -163.0(4) . . . . ?
Co3 N2 C1 C2 178.5(5) . . . . ?
Co3 N2 C5 C4 -176.9(5) . . . . ?
Co3 N1 C14 C13 -178.6(4) 1_545 . . . ?
Co3 N1 C15 C16 177.2(5) 1_545 . . . ?
Co1 O12 C130 O11 9.8(10) 1_655 . . . ?
Co1 O12 C130 C127 -170.8(4) 1_655 . . . ?
Co1 O17 C54 O18 -4.9(8) . . . . ?
Co1 O17 C54 C51 177.1(4) . . . . ?
Co1 O16 C109 O15 13.7(11) . . . . ?
Co1 O16 C109 C110 -166.4(5) . . . . ?
Co1 N4 C77 C78 -176.5(5) 1_545 . . . ?
Co1 N4 C81 C80 177.2(5) 1_545 . . . ?
Co1 N3 C91 C92 174.4(5) . . . . ?
Co1 N3 C90 C89 -173.2(5) . . . . ?
Co2 O15 C109 O16 11.1(10) . . . . ?
Co2 O15 C109 C110 -168.9(4) . . . . ?
Co2 O18 C54 O17 83.9(19) . . . . ?
Co2 O18 C54 C51 -98.2(18) . . . . ?
Co2 O1 C33 O2 7.5(8) 1_455 . . . ?
Co2 O1 C33 C34 -170.6(6) 1_455 . . . ?
Co2 N6 C93 C94 -176.9(5) . . . . ?
Co2 N6 C97 C96 179.2(5) . . . . ?
Co2 N5 C107 C108 179.7(5) 1_545 . . . ?
Co2 N5 C106 C105 -178.6(6) 1_545 . . . ?
Co2 O2 C33 O1 -6.8(7) 1_455 . . . ?
Co2 O2 C33 C34 171.3(6) 1_455 . . . ?
O24 C152 C149 C150 18.4(8) . . . . ?
O24 C152 C149 C148 -163.9(6) . . . . ?
O12 C130 C127 C128 -178.6(6) . . . . ?
O12 C130 C127 C126 4.0(8) . . . . ?
O21 C138 C135 C136 -132.8(7) . . . . ?
O21 C138 C135 C134 46.1(9) . . . . ?
O15 C109 C110 C111 144.1(6) . . . . ?
O15 C109 C110 C115 -38.5(9) . . . . ?
O22 C145 C146 C147 141.0(7) . . . . ?
O22 C145 C146 C151 -41.0(10) . . . . ?
O16 C109 C110 C111 -35.9(9) . . . . ?
O16 C109 C110 C115 141.5(6) . . . . ?
N2 C1 C2 C3 -3.0(11) . . . . ?
N1 C14 C13 C12 2.6(9) . . . . ?
N6 C93 C94 C95 -1.2(10) . . . . ?
O23 C152 C149 C150 -161.8(6) . . . . ?
O23 C152 C149 C148 15.9(9) . . . . ?
N15 C46 C41 N16 55.3(7) . . . . ?
N15 C46 C41 C42 -179.8(5) . . . . ?
N15 C46 C45 C44 -177.1(6) . . . . ?
O11 C130 C127 C128 0.9(9) . . . . ?
O11 C130 C127 C126 -176.6(6) . . . . ?
N5 C107 C108 C104 -2.7(10) . . . . ?
N5 C106 C105 C104 0.3(12) . . . . ?
C12 C16 C15 N1 0.3(9) . . . . ?
C12 C9 C10 C11 -179.5(6) . . . . ?
C12 C9 C8 C7 -178.3(6) . . . . ?
C16 C12 C13 C14 -3.4(8) . . . . ?
C16 C12 C9 C10 30.9(9) . . . . ?
C16 C12 C9 C8 -149.5(6) . . . . ?
N11 C145 C146 C147 -39.9(9) . . . . ?
N11 C145 C146 C151 138.2(6) . . . . ?
N11 C144 C143 C142 178.9(7) . . . . ?
C28 C32 C31 N7 0.0(9) . . . . ?
C28 C25 C26 C27 175.9(6) . . . . ?
C28 C25 C24 C23 -176.3(6) . . . . ?
C28 C29 C30 N7 0.9(9) . . . . ?
N13 C63 C68 C67 -177.0(7) . . . . ?
N10 C117 C122 N9 57.0(7) . . . . ?
N10 C117 C122 C121 177.5(6) . . . . ?
N10 C117 C118 C119 -177.8(6) . . . . ?
N10 C116 C113 C114 -37.1(10) . . . . ?
N10 C116 C113 C112 141.8(7) . . . . ?
N3 C91 C92 C88 -1.9(10) . . . . ?
N12 C138 C135 C136 46.6(9) . . . . ?
N12 C138 C135 C134 -134.5(6) . . . . ?
N12 C139 C144 N11 56.6(7) . . . . ?
N12 C139 C144 C143 178.4(6) . . . . ?
C59 C60 C61 C56 -3.6(10) . . . . ?
C59 C58 C57 C56 -0.7(10) . . . . ?
O14 C116 C113 C114 140.8(8) . . . . ?
O14 C116 C113 C112 -40.2(10) . . . . ?
N14 C64 C63 N13 56.1(8) . . . . ?
N14 C64 C63 C68 179.1(6) . . . . ?
N14 C64 C65 C66 -177.3(7) . . . . ?
C6 C3 C4 C5 -177.3(6) . . . . ?
C6 C3 C2 C1 178.4(6) . . . . ?
C6 C11 C10 C9 -2.5(10) . . . . ?
C6 C7 C8 C9 -2.1(10) . . . . ?
C124 C129 C128 C127 -1.4(10) . . . . ?
C124 C125 C126 C127 -1.9(9) . . . . ?
C101 C100 C99 C98 0.3(11) . . . . ?
C101 C102 C103 C98 0.2(10) . . . . ?
C101 C104 C108 C107 -178.9(6) . . . . ?
C101 C104 C105 C106 179.9(7) . . . . ?
C60 C59 C62 O8 -18.0(9) . . . . ?
C60 C59 C62 N13 163.4(6) . . . . ?
C60 C59 C58 C57 -1.5(10) . . . . ?
C93 N6 C97 C96 1.8(10) . . . . ?
C93 C94 C95 C96 0.1(9) . . . . ?
C93 C94 C95 C98 178.8(5) . . . . ?
C32 C28 C25 C26 33.5(9) . . . . ?
C32 C28 C25 C24 -148.7(6) . . . . ?
C32 C28 C29 C30 -2.0(8) . . . . ?
C138 N12 C139 C140 142.1(6) . . . . ?
C138 N12 C139 C144 -95.3(7) . . . . ?
C138 C135 C136 C137 -177.5(6) . . . . ?
C138 C135 C134 C133 176.6(6) . . . . ?
C14 N1 C15 C16 -1.3(9) . . . . ?
N9 C122 C121 C120 -179.5(6) . . . . ?
C51 C50 C49 C48 -1.2(10) . . . . ?
C100 C101 C102 C103 0.3(9) . . . . ?
C100 C101 C104 C108 -159.4(6) . . . . ?
C100 C101 C104 C105 18.0(10) . . . . ?
C85 C86 C87 C82 0.2(10) . . . . ?
C85 C88 C92 C91 -179.7(5) . . . . ?
C145 N11 C144 C139 -107.5(7) . . . . ?
C145 N11 C144 C143 131.3(7) . . . . ?
C145 C146 C147 C148 176.7(6) . . . . ?
C145 C146 C151 C150 -176.1(6) . . . . ?
C25 C28 C32 C31 179.9(5) . . . . ?
C25 C28 C29 C30 179.6(5) . . . . ?
C13 C12 C16 C15 2.1(9) . . . . ?
C13 C12 C9 C10 -152.1(6) . . . . ?
C13 C12 C9 C8 27.5(9) . . . . ?
C62 N13 C63 C64 -159.8(6) . . . . ?
C62 N13 C63 C68 78.9(8) . . . . ?
C62 C59 C60 C61 -177.6(6) . . . . ?
C62 C59 C58 C57 179.8(6) . . . . ?
C89 C88 C92 C91 1.0(9) . . . . ?
C9 C12 C16 C15 179.4(6) . . . . ?
C9 C12 C13 C14 179.4(6) . . . . ?
C54 C51 C50 C49 -175.2(6) . . . . ?
C54 C51 C52 C53 177.0(6) . . . . ?
C102 C101 C100 C99 -0.5(10) . . . . ?
C102 C101 C104 C108 20.3(9) . . . . ?
C102 C101 C104 C105 -162.4(7) . . . . ?
C102 C103 C98 C99 -0.5(9) . . . . ?
C102 C103 C98 C95 -179.3(6) . . . . ?
C129 C124 C125 C126 1.8(9) . . . . ?
C129 C124 C123 O13 148.9(7) . . . . ?
C129 C124 C123 N9 -32.7(9) . . . . ?
C129 C128 C127 C130 -176.2(6) . . . . ?
C129 C128 C127 C126 1.3(9) . . . . ?
C86 C85 C88 C89 -154.5(6) . . . . ?
C86 C85 C88 C92 26.2(9) . . . . ?
C86 C85 C84 C83 -2.6(10) . . . . ?
C74 C73 C76 O6 24.5(9) . . . . ?
C74 C73 C76 O5 -155.3(7) . . . . ?
C74 C73 C72 C71 -0.7(10) . . . . ?
C74 C75 C70 C69 179.9(6) . . . . ?
C74 C75 C70 C71 1.7(9) . . . . ?
C1 N2 C5 C4 -3.7(9) . . . . ?
C29 C28 C32 C31 1.5(8) . . . . ?
C29 C28 C25 C26 -148.3(6) . . . . ?
C29 C28 C25 C24 29.6(9) . . . . ?
C58 C59 C60 C61 3.6(10) . . . . ?
C58 C59 C62 O8 160.7(7) . . . . ?
C58 C59 C62 N13 -18.0(9) . . . . ?
C31 N7 C30 C29 0.8(8) . . . . ?
C55 C56 C61 C60 -178.1(6) . . . . ?
C55 C56 C57 C58 -179.8(6) . . . . ?
C82 C83 C84 C85 3.5(10) . . . . ?
C48 C53 C52 C51 -2.2(11) . . . . ?
C103 C98 C99 C100 0.2(10) . . . . ?
C103 C98 C95 C94 -155.0(6) . . . . ?
C103 C98 C95 C96 23.6(9) . . . . ?
C61 C56 C55 O10 173.1(5) . . . . ?
C61 C56 C55 O9 -8.3(8) . . . . ?
C61 C56 C57 C58 0.7(9) . . . . ?
C3 C6 C11 C10 -178.8(6) . . . . ?
C3 C6 C7 C8 -178.9(6) . . . . ?
C3 C4 C5 N2 0.4(10) . . . . ?
C130 C127 C126 C125 177.8(5) . . . . ?
C73 C74 C75 C70 -0.7(9) . . . . ?
C73 C72 C71 C70 1.8(11) . . . . ?
C4 C3 C2 C1 -0.6(10) . . . . ?
C140 C139 C144 N11 179.8(5) . . . . ?
C140 C139 C144 C143 -58.3(7) . . . . ?
C140 C141 C142 C143 53.0(9) . . . . ?
C128 C127 C126 C125 0.3(9) . . . . ?
C11 C6 C3 C4 -25.9(9) . . . . ?
C11 C6 C3 C2 155.1(7) . . . . ?
C11 C6 C7 C8 0.5(10) . . . . ?
C19 C18 C17 N8 -0.5(10) . . . . ?
C19 C20 C21 N8 2.8(10) . . . . ?
C15 N1 C14 C13 -0.1(9) . . . . ?
C18 C19 C22 C27 147.2(7) . . . . ?
C18 C19 C22 C23 -31.5(9) . . . . ?
C18 C19 C20 C21 -3.5(9) . . . . ?
C97 N6 C93 C94 0.3(9) . . . . ?
C97 C96 C95 C94 1.8(9) . . . . ?
C97 C96 C95 C98 -176.8(6) . . . . ?
C79 C78 C77 N4 0.9(10) . . . . ?
C79 C82 C83 C84 -178.6(6) . . . . ?
C79 C82 C87 C86 176.7(6) . . . . ?
C79 C80 C81 N4 -1.5(10) . . . . ?
C26 C25 C24 C23 1.7(10) . . . . ?
C26 C27 C22 C19 -178.0(6) . . . . ?
C26 C27 C22 C23 0.8(10) . . . . ?
C50 C51 C54 O17 160.7(6) . . . . ?
C50 C51 C54 O18 -17.3(9) . . . . ?
C50 C51 C52 C53 -0.3(10) . . . . ?
C132 C137 C136 C135 -0.4(10) . . . . ?
C132 C133 C134 C135 2.1(10) . . . . ?
C137 C132 C133 C134 1.0(10) . . . . ?
C137 C132 C131 O20 -12.1(8) . . . . ?
C137 C132 C131 O19 170.1(6) . . . . ?
C53 C48 C47 O4 146.0(8) . . . . ?
C53 C48 C47 N15 -30.7(10) . . . . ?
C53 C48 C49 C50 -1.2(10) . . . . ?
C88 C85 C86 C87 177.2(6) . . . . ?
C88 C85 C84 C83 -179.1(6) . . . . ?
C88 C89 C90 N3 -1.6(10) . . . . ?
C10 C9 C8 C7 1.3(10) . . . . ?
C57 C56 C55 O10 -6.4(8) . . . . ?
C57 C56 C55 O9 172.2(5) . . . . ?
C57 C56 C61 C60 1.4(9) . . . . ?
C83 C82 C79 C78 18.0(9) . . . . ?
C83 C82 C79 C80 -158.9(6) . . . . ?
C83 C82 C87 C86 0.6(9) . . . . ?
C77 N4 C81 C80 1.8(9) . . . . ?
C77 C78 C79 C82 -177.5(6) . . . . ?
C77 C78 C79 C80 -0.4(9) . . . . ?
C133 C132 C137 C136 -1.9(10) . . . . ?
C133 C132 C131 O20 168.9(6) . . . . ?
C133 C132 C131 O19 -8.8(8) . . . . ?
C75 C74 C73 C76 176.6(6) . . . . ?
C75 C74 C73 C72 0.2(9) . . . . ?
C75 C70 C69 N14 141.4(7) . . . . ?
C75 C70 C69 O7 -37.4(10) . . . . ?
C75 C70 C71 C72 -2.3(10) . . . . ?
C24 C25 C26 C27 -2.0(10) . . . . ?
C24 C23 C22 C19 177.7(6) . . . . ?
C24 C23 C22 C27 -1.1(10) . . . . ?
C104 C101 C100 C99 179.2(6) . . . . ?
C104 C101 C102 C103 -179.4(6) . . . . ?
C30 N7 C31 C32 -1.2(8) . . . . ?
C22 C19 C18 C17 -179.1(6) . . . . ?
C22 C19 C20 C21 178.1(6) . . . . ?
C22 C27 C26 C25 0.8(10) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C117 N10 C116 O14 3.1(11) . . . . ?
C117 N10 C116 C113 -179.2(6) . . . . ?
C117 C122 C121 C120 58.8(8) . . . . ?
C115 C114 C113 C116 178.5(7) . . . . ?
C115 C114 C113 C112 -0.5(11) . . . . ?
C136 C135 C134 C133 -4.4(10) . . . . ?
C99 C98 C95 C94 26.2(9) . . . . ?
C99 C98 C95 C96 -155.2(6) . . . . ?
C122 N9 C123 O13 -0.3(11) . . . . ?
C122 N9 C123 C124 -178.6(6) . . . . ?
C122 C117 C118 C119 59.5(7) . . . . ?
C122 C121 C120 C119 -56.8(8) . . . . ?
C43 C42 C41 N16 -178.4(6) . . . . ?
C43 C42 C41 C46 55.1(8) . . . . ?
C43 C44 C45 C46 -58.5(8) . . . . ?
C139 N12 C138 O21 3.0(10) . . . . ?
C139 N12 C138 C135 -176.4(5) . . . . ?
C139 C140 C141 C142 -57.2(9) . . . . ?
C139 C144 C143 C142 56.5(9) . . . . ?
C125 C124 C129 C128 -0.2(9) . . . . ?
C125 C124 C123 O13 -28.2(9) . . . . ?
C125 C124 C123 N9 150.2(6) . . . . ?
C95 C96 C97 N6 -2.9(10) . . . . ?
C95 C98 C99 C100 179.1(6) . . . . ?
C131 C132 C137 C136 179.1(6) . . . . ?
C131 C132 C133 C134 -180.0(6) . . . . ?
C107 N5 C106 C105 0.8(11) . . . . ?
C108 C104 C105 C106 -2.5(11) . . . . ?
C17 N8 C21 C20 -0.7(9) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C84 C85 C86 C87 0.8(9) . . . . ?
C84 C85 C88 C89 21.9(8) . . . . ?
C84 C85 C88 C92 -157.3(6) . . . . ?
C147 C146 C151 C150 2.0(9) . . . . ?
C147 C148 C149 C150 4.6(9) . . . . ?
C147 C148 C149 C152 -173.2(6) . . . . ?
C91 N3 C90 C89 0.8(10) . . . . ?
C7 C6 C3 C4 153.5(6) . . . . ?
C7 C6 C3 C2 -25.4(9) . . . . ?
C7 C6 C11 C10 1.7(9) . . . . ?
C46 N15 C47 O4 1.7(10) . . . . ?
C46 N15 C47 C48 178.3(6) . . . . ?
C149 C150 C151 C146 0.6(10) . . . . ?
C149 C148 C147 C146 -2.0(9) . . . . ?
C87 C82 C79 C78 -157.9(6) . . . . ?
C87 C82 C79 C80 25.3(9) . . . . ?
C87 C82 C83 C84 -2.5(9) . . . . ?
C47 N15 C46 C41 -155.6(6) . . . . ?
C47 N15 C46 C45 81.9(7) . . . . ?
C47 C48 C53 C52 -173.2(7) . . . . ?
C47 C48 C49 C50 175.2(6) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C52 C51 C54 O17 -16.4(9) . . . . ?
C52 C51 C54 O18 165.5(6) . . . . ?
C52 C51 C50 C49 2.0(10) . . . . ?
C90 N3 C91 C92 1.0(9) . . . . ?
C90 C89 C88 C85 -178.7(5) . . . . ?
C90 C89 C88 C92 0.6(9) . . . . ?
C49 C48 C53 C52 3.0(11) . . . . ?
C49 C48 C47 O4 -30.2(10) . . . . ?
C49 C48 C47 N15 153.1(6) . . . . ?
C134 C135 C136 C137 3.6(10) . . . . ?
C69 N14 C64 C63 -98.5(8) . . . . ?
C69 N14 C64 C65 140.3(7) . . . . ?
C69 C70 C71 C72 179.6(6) . . . . ?
C76 C73 C72 C71 -177.2(6) . . . . ?
C141 C140 C139 N12 -176.3(6) . . . . ?
C141 C140 C139 C144 59.7(8) . . . . ?
C141 C142 C143 C144 -53.8(9) . . . . ?
C72 C73 C76 O6 -159.2(6) . . . . ?
C72 C73 C76 O5 21.0(10) . . . . ?
C20 C19 C18 C17 2.5(9) . . . . ?
C20 C19 C22 C27 -34.5(9) . . . . ?
C20 C19 C22 C23 146.8(7) . . . . ?
C21 N8 C17 C18 -0.5(10) . . . . ?
C116 N10 C117 C122 -126.8(7) . . . . ?
C116 N10 C117 C118 111.2(7) . . . . ?
C116 C113 C112 C111 -176.9(7) . . . . ?
C81 N4 C77 C78 -1.5(9) . . . . ?
C81 C80 C79 C78 0.7(9) . . . . ?
C81 C80 C79 C82 177.7(6) . . . . ?
C123 C124 C129 C128 -177.2(6) . . . . ?
C123 C124 C125 C126 178.9(5) . . . . ?
C123 N9 C122 C117 -105.4(7) . . . . ?
C123 N9 C122 C121 133.7(7) . . . . ?
C110 C111 C112 C113 -1.8(12) . . . . ?
C110 C115 C114 C113 -1.6(11) . . . . ?
C114 C115 C110 C111 1.9(10) . . . . ?
C114 C115 C110 C109 -175.5(6) . . . . ?
C114 C113 C112 C111 2.2(12) . . . . ?
C34 C35 C36 C37 4.1(13) . . . . ?
C34 C39 C38 C37 -0.3(15) . . . . ?
C40 N16 C41 C46 -120.9(8) . . . . ?
C40 N16 C41 C42 114.0(8) . . . . ?
C40 C37 C36 C35 -176.2(8) . . . . ?
C40 C37 C38 C39 173.4(9) . . . . ?
C64 N14 C69 O7 -0.4(12) . . . . ?
C64 N14 C69 C70 -179.2(6) . . . . ?
C64 C63 C68 C67 60.6(9) . . . . ?
C64 C65 C66 C67 -58.3(10) . . . . ?
C5 N2 C1 C2 5.0(10) . . . . ?
C71 C70 C69 N14 -40.5(10) . . . . ?
C71 C70 C69 O7 140.8(8) . . . . ?
C33 C34 C35 C36 174.3(7) . . . . ?
C33 C34 C39 C38 -175.8(9) . . . . ?
C106 N5 C107 C108 0.4(9) . . . . ?
C42 C43 C44 C45 55.3(8) . . . . ?
C112 C111 C110 C115 -0.2(11) . . . . ?
C112 C111 C110 C109 177.2(7) . . . . ?
C120 C119 C118 C117 -57.7(8) . . . . ?
C63 N13 C62 O8 0.4(10) . . . . ?
C63 N13 C62 C59 179.0(6) . . . . ?
C63 C64 C65 C66 59.8(10) . . . . ?
C41 N16 C40 O3 1.6(12) . . . . ?
C41 N16 C40 C37 -179.6(6) . . . . ?
C41 C46 C45 C44 59.6(7) . . . . ?
C44 C43 C42 C41 -53.9(8) . . . . ?
C68 C67 C66 C65 57.4(10) . . . . ?
C65 C64 C63 N13 176.3(6) . . . . ?
C65 C64 C63 C68 -60.6(8) . . . . ?
C151 C150 C149 C152 173.9(6) . . . . ?
C151 C150 C149 C148 -3.9(9) . . . . ?
C151 C146 C147 C148 -1.3(9) . . . . ?
C144 N11 C145 O22 -2.1(11) . . . . ?
C144 N11 C145 C146 178.7(6) . . . . ?
C35 C34 C33 O1 37.3(10) . . . . ?
C35 C34 C33 O2 -140.7(8) . . . . ?
C35 C34 C39 C38 -1.3(14) . . . . ?
C118 C117 C122 N9 -179.4(5) . . . . ?
C118 C117 C122 C121 -59.0(7) . . . . ?
C118 C119 C120 C121 55.4(8) . . . . ?
C105 C104 C108 C107 3.6(9) . . . . ?
C36 C37 C40 O3 18.2(11) . . . . ?
C36 C37 C40 N16 -160.7(8) . . . . ?
C36 C37 C38 C39 3.7(14) . . . . ?
C39 C34 C33 O1 -148.0(8) . . . . ?
C39 C34 C33 O2 33.9(12) . . . . ?
C39 C34 C35 C36 -0.5(13) . . . . ?
C45 C46 C41 N16 178.0(5) . . . . ?
C45 C46 C41 C42 -57.1(7) . . . . ?
C66 C67 C68 C63 -59.0(10) . . . . ?
C38 C37 C40 O3 -151.6(9) . . . . ?
C38 C37 C40 N16 29.5(12) . . . . ?
C38 C37 C36 C35 -5.7(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.064 0.235 0.019 902.8 263.2 '1 ?'
2 0.057 0.758 -0.022 15.0 0.0 ?
3 0.519 0.696 -0.001 106.9 35.2 '1 ?'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.909(4)
2 0.091(4)

