# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_1HT
_database_code_depnum_ccdc_archive 'CCDC 2255669'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Co N7 O6'
_chemical_formula_sum            'C35 H45 Co N7 O6'
_chemical_formula_weight         718.71
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4670(2)
_cell_length_b                   14.7604(4)
_cell_length_c                   15.1008(4)
_cell_angle_alpha                113.491(2)
_cell_angle_beta                 101.665(2)
_cell_angle_gamma                101.979(2)
_cell_volume                     1795.10(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.3250
_cell_measurement_theta_min      3.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12864
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        59.481
_diffrn_reflns_theta_max         59.481
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   0.50    0.40    --    0.78  37.00 -30.00   52
  2  ω     25.00  63.00   0.50    0.40    --    0.78  57.00-120.00   76
  3  ω    -16.00  18.00   0.50    0.40    --    0.78  57.00-120.00   68
  4  ω    -42.00 -10.00   0.50    1.20    --  -76.59  37.00  30.00   64
  5  ω    -26.00  -1.00   0.50    1.20    --  -76.59   9.00   0.00   50
  6  ω    -26.00  -1.00   0.50    1.20    --  -76.59   9.00  30.00   50
  7  ω    -33.00  -7.00   0.50    1.20    --  -76.59  28.00   0.00   52
  8  ω    -36.00 -10.00   0.50    1.20    --  -76.59  47.00 -90.00   52
  9  ω    -26.00  -1.00   0.50    1.20    --  -76.59   9.00-120.00   50
 10  ω    -26.00  -1.00   0.50    1.20    --  -76.59   9.00-150.00   50
 11  ω    -32.00  -7.00   0.50    1.20    --  -76.59  28.00-180.00   50
 12  ω    -65.00 -39.00   0.50    1.20    --  -76.59  67.00 -60.00   52
 13  ω    -93.00 -68.00   0.50    1.20    --  -76.59 102.00  70.00   50
 14  ω    -80.00 -13.00   0.50    1.20    --  -76.59  67.00 120.00  134
 15  ω    -34.00  -9.00   0.50    1.20    --  -76.59  28.00  90.00   50
 16  ω    -26.00  -1.00   0.50    1.20    --  -76.59   9.00 120.00   50
 17  ω    -53.00 -20.00   0.50    1.20    --  -76.59  47.00  90.00   66
 18  ω    -30.00   8.00   0.50    0.40    --    0.78 102.00  70.00   76
 19  ω     86.00 118.00   0.50    1.20    --   78.16 102.00  70.00   64
 20  ω     86.00 146.00   0.50    1.20    --   78.16  67.00  30.00  120
 21  ω     58.00  84.00   0.50    1.20    --   78.16  67.00  30.00   52
 22  ω     14.00  41.00   0.50    1.20    --   78.16 -37.00-120.00   54
 23  ω     19.00  80.00   0.50    1.20    --   78.16 -67.00-150.00  122
 24  ω     35.00  76.00   0.50    1.20    --   78.16 -88.00 -90.00   82
 25  ω     34.00 102.00   0.50    1.20    --   78.16 -77.00 -30.00  136
 26  ω     83.00 108.00   0.50    1.20    --   78.16 -88.00  90.00   50
 27  ω     16.00 100.00   0.50    1.20    --   78.16 -77.00 150.00  168
 28  ω     15.00  40.00   0.50    1.20    --   78.16 -37.00 150.00   50
 29  ω     13.00  39.00   0.50    1.20    --   78.16 -47.00 150.00   52
 30  ω     11.00  37.00   0.50    1.20    --   78.16 -88.00  90.00   52
 31  ω     14.00  97.00   0.50    1.20    --   78.16-102.00 -32.00  166
 32  ω     13.00  48.00   0.50    1.20    --   78.16 -47.00 -60.00   70
 33  ω     15.00  42.00   0.50    1.20    --   78.16 -37.00-150.00   54
 34  ω     13.00  42.00   0.50    1.20    --   78.16 -37.00-180.00   58
 35  ω     17.00 113.00   0.50    1.20    --   78.16-125.00-180.00  192
 36  ω    -11.00  16.00   0.50    0.40    --    0.78 -37.00  60.00   54
 37  ω    -10.00  18.00   0.50    0.40    --    0.78 -19.00 120.00   56
 38  ω    -14.00  23.00   0.50    0.40    --    0.78-102.00 -32.00   74
 39  ω    -66.00 -37.00   0.50    0.40    --    0.78 -37.00  60.00   58
 40  ω    -63.00 -36.00   0.50    0.40    --    0.78 -19.00 120.00   54
 41  ω   -136.00 -61.00   0.50    1.20    --  -76.59 -77.00  30.00  150
 42  ω   -144.00-102.00   0.50    1.20    --  -76.59-102.00 -32.00   84
 43  ω   -147.00 -82.00   0.50    1.20    --  -76.59 -88.00 -60.00  130
 44  ω    -75.00 -50.00   0.50    1.20    --  -76.59 -77.00-180.00   50
 45  ω   -118.00 -85.00   0.50    1.20    --  -76.59 -77.00-180.00   66
 46  ω    -96.00 -67.00   0.50    1.20    --  -76.59 125.00  60.00   58
 47  ω    -67.00 -40.00   0.50    1.20    --  -76.59 178.00 120.00   54
 48  ω   -150.00-122.00   0.50    1.20    --  -76.59 178.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4773
_reflns_number_total             5220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.6447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30 \\sim C29A-C30A \\sim C30-C31 \\sim C30A-C31A \\sim C31-C32 \\sim
C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A \\sim C33-C34 \\sim C33A-C34A \\sim C34-C35 \\sim
C34A-C35A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C29A \\sim C30A \\sim C31A \\sim C29 \\sim C30 \\sim C31: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C32) = Uanis(C32A) = Uanis(C33) = Uanis(C33A) = Uanis(C34) = Uanis(C34A)
= Uanis(C35) = Uanis(C35A)
4. Others
 Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=
 Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=
 Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=
 Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(H28C)=Sof(H28D)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C29)=Sof(H29C)=
 Sof(H29D)=Sof(C30)=Sof(H30C)=Sof(H30D)=Sof(C31)=Sof(H31C)=Sof(H31D)=Sof(C32)=
 Sof(H32C)=Sof(H32D)=Sof(C33)=Sof(H33C)=Sof(H33D)=Sof(C34)=Sof(H34C)=Sof(H34D)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C28(H28C,H28D),
 C29A(H29A,H29B), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,
 H33B), C34A(H34A,H34B), C29(H29C,H29D), C30(H30C,H30D), C31(H31C,H31D),
 C32(H32C,H32D), C33(H33C,H33D), C34(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_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 0.64856(4) 0.51218(3) 0.24830(3) 0.04311(16) Uani 1 1 d . . . . .
O1 O 0.7454(2) 0.64553(17) 0.38252(16) 0.0680(6) Uani 1 1 d . . . . .
O2 O 0.9238(4) 0.6974(2) 0.3319(3) 0.1188(11) Uani 1 1 d . . . . .
O3 O 0.9459(3) 0.7724(2) 0.4899(2) 0.1044(9) Uani 1 1 d . . . . .
O5 O 0.6282(2) 0.35793(17) 0.12378(16) 0.0659(6) Uani 1 1 d . . . . .
O4 O 0.8411(2) 0.46413(18) 0.23427(18) 0.0655(6) Uani 1 1 d . . . . .
O6 O 0.8375(3) 0.3269(2) 0.1045(2) 0.0939(8) Uani 1 1 d . . . . .
N1 N 0.5435(2) 0.43367(17) 0.31895(18) 0.0480(5) Uani 1 1 d . . . . .
N2 N 0.4410(2) 0.54387(16) 0.24325(16) 0.0435(5) Uani 1 1 d . . . . .
N3 N 0.6202(2) 0.57172(17) 0.14233(17) 0.0471(5) Uani 1 1 d . . . . .
N4 N 0.3557(2) 0.39507(17) 0.37894(16) 0.0459(5) Uani 1 1 d . . . . .
N5 N 0.5371(3) 0.68739(18) 0.10505(17) 0.0505(6) Uani 1 1 d . . . . .
N6 N 0.8769(3) 0.7049(2) 0.4039(2) 0.0646(7) Uani 1 1 d . . . . .
N7 N 0.7702(3) 0.3806(2) 0.1525(2) 0.0590(6) Uani 1 1 d . . . . .
C1 C 0.5783(3) 0.3747(2) 0.3669(2) 0.0475(6) Uani 1 1 d . . . . .
C2 C 0.7041(3) 0.3419(2) 0.3808(3) 0.0598(8) Uani 1 1 d . . . . .
H2 H 0.7826 0.3586 0.3559 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7088(4) 0.2841(3) 0.4327(3) 0.0658(8) Uani 1 1 d . . . . .
H3 H 0.7923 0.2614 0.4437 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5897(4) 0.2585(3) 0.4693(2) 0.0651(8) Uani 1 1 d . . . . .
H4 H 0.5959 0.2184 0.5033 0.078 Uiso 1 1 calc R U . . .
C5 C 0.4648(4) 0.2905(2) 0.4569(2) 0.0584(7) Uani 1 1 d . . . . .
H5 H 0.3866 0.2736 0.4820 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4611(3) 0.3497(2) 0.4046(2) 0.0473(6) Uani 1 1 d . . . . .
C7 C 0.4107(3) 0.4444(2) 0.3280(2) 0.0435(6) Uani 1 1 d . . . . .
C8 C 0.3477(3) 0.5081(2) 0.2865(2) 0.0437(6) Uani 1 1 d . . . . .
C9 C 0.2147(3) 0.5333(2) 0.2888(2) 0.0538(7) Uani 1 1 d . . . . .
H9 H 0.1494 0.5080 0.3182 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1818(3) 0.5968(2) 0.2467(2) 0.0584(8) Uani 1 1 d . . . . .
H10 H 0.0949 0.6165 0.2494 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2767(3) 0.6314(2) 0.2004(2) 0.0551(7) Uani 1 1 d . . . . .
H11 H 0.2537 0.6730 0.1704 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4070(3) 0.6028(2) 0.1996(2) 0.0452(6) Uani 1 1 d . . . . .
C13 C 0.5208(3) 0.6238(2) 0.1500(2) 0.0454(6) Uani 1 1 d . . . . .
C14 C 0.6560(3) 0.6745(2) 0.0657(2) 0.0503(7) Uani 1 1 d . . . . .
C15 C 0.7201(4) 0.7181(3) 0.0110(2) 0.0655(8) Uani 1 1 d . . . . .
H15 H 0.6845 0.7651 -0.0060 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8395(4) 0.6877(3) -0.0166(3) 0.0700(9) Uani 1 1 d . . . . .
H16 H 0.8865 0.7158 -0.0526 0.084 Uiso 1 1 calc R U . . .
C17 C 0.8918(4) 0.6165(3) 0.0075(2) 0.0663(9) Uani 1 1 d . . . . .
H17 H 0.9725 0.5982 -0.0129 0.080 Uiso 1 1 calc R U . . .
C18 C 0.8272(3) 0.5724(2) 0.0608(2) 0.0568(7) Uani 1 1 d . . . . .
H18 H 0.8624 0.5247 0.0768 0.068 Uiso 1 1 calc R U . . .
C19 C 0.7070(3) 0.6023(2) 0.0895(2) 0.0484(6) Uani 1 1 d . . . . .
C20 C 0.2091(3) 0.3825(3) 0.3997(2) 0.0571(7) Uani 1 1 d . . . . .
H20A H 0.1882 0.4483 0.4204 0.068 Uiso 1 1 calc R U . . .
H20B H 0.2169 0.3653 0.4558 0.068 Uiso 1 1 calc R U . . .
C21 C 0.0770(4) 0.2979(3) 0.3078(3) 0.0742(10) Uani 1 1 d . . . . .
H21A H -0.0165 0.2962 0.3249 0.089 Uiso 1 1 calc R U . . .
H21B H 0.0685 0.3161 0.2523 0.089 Uiso 1 1 calc R U . . .
C22 C 0.0927(5) 0.1917(3) 0.2721(4) 0.0991(13) Uani 1 1 d . . . . .
H22A H 0.1264 0.1809 0.3311 0.119 Uiso 1 1 calc R U . . .
H22B H 0.1717 0.1893 0.2400 0.119 Uiso 1 1 calc R U . . .
C23 C -0.0508(6) 0.1024(4) 0.1978(4) 0.1217(17) Uani 1 1 d . . . . .
H23A H -0.0307 0.0373 0.1858 0.146 Uiso 1 1 calc R U . . .
H23B H -0.1300 0.1054 0.2298 0.146 Uiso 1 1 calc R U . . .
C24 C -0.1083(6) 0.1001(3) 0.1004(4) 0.1176(17) Uani 1 1 d . . . . .
H24A H -0.0258 0.1062 0.0719 0.141 Uiso 1 1 calc R U . . .
H24B H -0.1424 0.1601 0.1110 0.141 Uiso 1 1 calc R U . . .
C25 C -0.2425(6) -0.0007(3) 0.0217(4) 0.1092(15) Uani 1 1 d . . . . .
H25A H -0.2066 -0.0602 0.0093 0.131 Uiso 1 1 calc R U . . .
H25B H -0.3225 -0.0084 0.0519 0.131 Uiso 1 1 calc R U . . .
C26 C -0.3063(8) -0.0036(5) -0.0734(5) 0.147(2) Uani 1 1 d . . . . .
H26A H -0.2250 0.0077 -0.1018 0.176 Uiso 1 1 calc R U . . .
H26B H -0.3464 0.0541 -0.0611 0.176 Uiso 1 1 calc R U . . .
C27 C -0.4320(7) -0.1033(5) -0.1527(4) 0.149(2) Uani 1 1 d . . . . .
H27A H -0.4655 -0.0978 -0.2142 0.223 Uiso 1 1 calc R U . . .
H27B H -0.5160 -0.1139 -0.1274 0.223 Uiso 1 1 calc R U . . .
H27C H -0.3940 -0.1613 -0.1667 0.223 Uiso 1 1 calc R U . . .
C28 C 0.4732(4) 0.7725(2) 0.1153(2) 0.0632(8) Uani 1 1 d . . . . .
H28A H 0.3630 0.7436 0.0887 0.076 Uiso 0.645(9) 1 calc R U P A 1
H28B H 0.5068 0.8039 0.0746 0.076 Uiso 0.645(9) 1 calc R U P A 1
H28C H 0.3782 0.7588 0.1301 0.076 Uiso 0.355(9) 1 calc R U P A 2
H28D H 0.4530 0.7780 0.0524 0.076 Uiso 0.355(9) 1 calc R U P A 2
C29A C 0.5184(9) 0.8543(5) 0.2220(5) 0.0699(18) Uani 0.645(9) 1 d D U P A 1
H29A H 0.4793 0.8234 0.2617 0.084 Uiso 0.645(9) 1 calc R U P A 1
H29B H 0.4712 0.9071 0.2235 0.084 Uiso 0.645(9) 1 calc R U P A 1
C30A C 0.6858(9) 0.9057(5) 0.2711(7) 0.099(3) Uani 0.645(9) 1 d D U P A 1
H30A H 0.7248 0.9345 0.2299 0.119 Uiso 0.645(9) 1 calc R U P A 1
H30B H 0.7322 0.8529 0.2707 0.119 Uiso 0.645(9) 1 calc R U P A 1
C31A C 0.7366(12) 0.9925(8) 0.3801(7) 0.106(3) Uani 0.645(9) 1 d D U P A 1
H31A H 0.8418 1.0327 0.3968 0.127 Uiso 0.645(9) 1 calc R U P A 1
H31B H 0.6765 1.0387 0.3821 0.127 Uiso 0.645(9) 1 calc R U P A 1
C32A C 0.725(2) 0.9608(11) 0.4629(10) 0.1579(19) Uani 0.645(9) 1 d D . P A 1
H32A H 0.7883 0.9170 0.4648 0.189 Uiso 0.645(9) 1 calc R U P A 1
H32B H 0.6209 0.9212 0.4487 0.189 Uiso 0.645(9) 1 calc R U P A 1
C33A C 0.791(2) 1.0473(9) 0.5730(11) 0.1579(19) Uani 0.645(9) 1 d D . P A 2
H33A H 0.8602 1.0853 0.5510 0.189 Uiso 0.645(9) 1 calc R U P A 2
H33B H 0.7234 1.0867 0.5951 0.189 Uiso 0.645(9) 1 calc R U P A 2
C34A C 0.7929(16) 1.0286(9) 0.6622(9) 0.1579(19) Uani 0.645(9) 1 d D . P A 1
H34A H 0.6914 1.0032 0.6647 0.189 Uiso 0.645(9) 1 calc R U P A 1
H34B H 0.8355 0.9718 0.6460 0.189 Uiso 0.645(9) 1 calc R U P A 1
C35 C 0.880(5) 1.1079(17) 0.753(2) 0.1579(19) Uani 0.355(9) 1 d D . P A 1
H35A H 0.9850 1.1219 0.7555 0.237 Uiso 0.355(9) 1 calc R U P A 1
H35B H 0.8668 1.0899 0.8057 0.237 Uiso 0.355(9) 1 calc R U P A 1
H35C H 0.8512 1.1688 0.7621 0.237 Uiso 0.355(9) 1 calc R U P A 1
C29 C 0.5964(19) 0.8801(10) 0.2077(9) 0.068(3) Uani 0.355(9) 1 d D U P A 2
H29C H 0.6941 0.8896 0.1958 0.081 Uiso 0.355(9) 1 calc R U P A 2
H29D H 0.5632 0.9387 0.2102 0.081 Uiso 0.355(9) 1 calc R U P A 2
C30 C 0.6134(15) 0.8770(7) 0.3088(7) 0.074(3) Uani 0.355(9) 1 d D U P A 2
H30C H 0.5119 0.8499 0.3104 0.088 Uiso 0.355(9) 1 calc R U P A 2
H30D H 0.6649 0.8266 0.3088 0.088 Uiso 0.355(9) 1 calc R U P A 2
C31 C 0.696(2) 0.9755(11) 0.4064(11) 0.096(5) Uani 0.355(9) 1 d D U P A 2
H31C H 0.7963 1.0061 0.4057 0.115 Uiso 0.355(9) 1 calc R U P A 2
H31D H 0.6407 1.0250 0.4118 0.115 Uiso 0.355(9) 1 calc R U P A 2
C32 C 0.711(4) 0.9554(15) 0.4971(15) 0.1579(19) Uani 0.355(9) 1 d D . P A 2
H32C H 0.6118 0.9305 0.5033 0.189 Uiso 0.355(9) 1 calc R U P A 2
H32D H 0.7634 0.9048 0.4931 0.189 Uiso 0.355(9) 1 calc R U P A 2
C33 C 0.783(4) 1.0667(15) 0.5742(19) 0.1579(19) Uani 0.355(9) 1 d D . P A 1
H33C H 0.8824 1.1114 0.5847 0.189 Uiso 0.355(9) 1 calc R U P A 1
H33D H 0.7120 1.1055 0.5763 0.189 Uiso 0.355(9) 1 calc R U P A 1
C34 C 0.865(3) 1.0376(17) 0.6464(16) 0.1579(19) Uani 0.355(9) 1 d D . P A 2
H34C H 0.9636 1.0337 0.6386 0.189 Uiso 0.355(9) 1 calc R U P A 2
H34D H 0.8115 0.9726 0.6437 0.189 Uiso 0.355(9) 1 calc R U P A 2
C35A C 0.891(3) 1.1296(9) 0.7529(11) 0.1579(19) Uani 0.645(9) 1 d D . P A 2
H35D H 0.7998 1.1478 0.7535 0.237 Uiso 0.645(9) 1 calc R U P A 2
H35E H 0.9728 1.1889 0.7658 0.237 Uiso 0.645(9) 1 calc R U P A 2
H35F H 0.9174 1.1084 0.8048 0.237 Uiso 0.645(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
Co1 O1 2.035(2) . ?
Co1 O5 2.239(2) . ?
Co1 O4 2.108(2) . ?
Co1 N1 2.099(2) . ?
Co1 N2 2.106(2) . ?
Co1 N3 2.110(2) . ?
O1 N6 1.257(3) . ?
O2 N6 1.230(4) . ?
O3 N6 1.209(3) . ?
O5 N7 1.253(3) . ?
O4 N7 1.267(3) . ?
O6 N7 1.223(3) . ?
N1 C1 1.384(3) . ?
N1 C7 1.327(3) . ?
N2 C8 1.341(3) . ?
N2 C12 1.334(3) . ?
N3 C13 1.327(3) . ?
N3 C19 1.382(3) . ?
N4 C6 1.386(3) . ?
N4 C7 1.359(3) . ?
N4 C20 1.475(3) . ?
N5 C13 1.363(3) . ?
N5 C14 1.388(4) . ?
N5 C28 1.472(4) . ?
C1 C2 1.384(4) . ?
C1 C6 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C7 C8 1.477(4) . ?
C8 C9 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C12 C13 1.480(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.523(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.492(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.447(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.560(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.421(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.519(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C29A 1.481(7) . ?
C28 C29 1.624(15) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A C30A 1.488(9) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.525(9) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32A 1.514(11) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33 1.66(3) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C32 1.31(3) . ?
C33A C34 1.26(3) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34A C35 1.34(3) . ?
C34A C33 1.63(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30 1.523(12) . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
C30 C31 1.500(12) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 C32 1.498(14) . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 C35A 1.57(3) . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 157.64(9) . . ?
O1 Co1 O4 99.82(9) . . ?
O1 Co1 N1 91.27(9) . . ?
O1 Co1 N2 87.60(8) . . ?
O1 Co1 N3 101.62(9) . . ?
O4 Co1 O5 58.65(8) . . ?
O4 Co1 N3 102.28(9) . . ?
N1 Co1 O5 89.13(9) . . ?
N1 Co1 O4 105.15(9) . . ?
N1 Co1 N2 75.21(8) . . ?
N1 Co1 N3 147.12(9) . . ?
N2 Co1 O5 114.04(8) . . ?
N2 Co1 O4 172.54(8) . . ?
N2 Co1 N3 75.26(8) . . ?
N3 Co1 O5 89.88(9) . . ?
N6 O1 Co1 120.91(19) . . ?
N7 O5 Co1 89.71(17) . . ?
N7 O4 Co1 95.46(15) . . ?
C1 N1 Co1 137.23(17) . . ?
C7 N1 Co1 116.35(17) . . ?
C7 N1 C1 106.3(2) . . ?
C8 N2 Co1 120.08(17) . . ?
C12 N2 Co1 118.87(17) . . ?
C12 N2 C8 121.0(2) . . ?
C13 N3 Co1 113.32(17) . . ?
C13 N3 C19 106.1(2) . . ?
C19 N3 Co1 136.53(18) . . ?
C6 N4 C20 123.8(2) . . ?
C7 N4 C6 106.9(2) . . ?
C7 N4 C20 129.2(2) . . ?
C13 N5 C14 106.2(2) . . ?
C13 N5 C28 128.6(2) . . ?
C14 N5 C28 123.6(2) . . ?
O2 N6 O1 116.6(3) . . ?
O3 N6 O1 120.8(3) . . ?
O3 N6 O2 122.2(3) . . ?
O5 N7 O4 115.6(2) . . ?
O6 N7 O5 122.7(3) . . ?
O6 N7 O4 121.6(3) . . ?
N1 C1 C2 130.3(3) . . ?
N1 C1 C6 108.8(2) . . ?
C2 C1 C6 120.9(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.3(3) . . ?
C6 C5 H5 121.9 . . ?
N4 C6 C1 106.1(2) . . ?
N4 C6 C5 132.2(3) . . ?
C5 C6 C1 121.7(3) . . ?
N1 C7 N4 111.9(2) . . ?
N1 C7 C8 118.1(2) . . ?
N4 C7 C8 130.0(2) . . ?
N2 C8 C7 110.2(2) . . ?
N2 C8 C9 120.7(2) . . ?
C9 C8 C7 129.1(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 121.0(2) . . ?
N2 C12 C13 110.1(2) . . ?
C11 C12 C13 128.9(2) . . ?
N3 C13 N5 112.4(2) . . ?
N3 C13 C12 118.1(2) . . ?
N5 C13 C12 129.5(2) . . ?
N5 C14 C15 131.4(3) . . ?
N5 C14 C19 106.5(2) . . ?
C15 C14 C19 122.1(3) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 121.5 . . ?
C17 C18 C19 117.0(3) . . ?
C19 C18 H18 121.5 . . ?
N3 C19 C14 108.8(2) . . ?
N3 C19 C18 130.3(3) . . ?
C18 C19 C14 120.9(3) . . ?
N4 C20 H20A 109.1 . . ?
N4 C20 H20B 109.1 . . ?
N4 C20 C21 112.7(2) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.9(3) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C21 C22 C23 115.4(4) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C24 C23 C22 115.9(5) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C23 C24 C25 114.0(4) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C24 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 C24 115.5(5) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
C25 C26 C27 116.2(5) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28A 109.0 . . ?
N5 C28 H28B 109.0 . . ?
N5 C28 H28C 110.1 . . ?
N5 C28 H28D 110.1 . . ?
N5 C28 C29A 113.0(3) . . ?
N5 C28 C29 108.0(5) . . ?
H28A C28 H28B 107.8 . . ?
H28C C28 H28D 108.4 . . ?
C29A C28 H28A 109.0 . . ?
C29A C28 H28B 109.0 . . ?
C29 C28 H28C 110.1 . . ?
C29 C28 H28D 110.1 . . ?
C28 C29A H29A 108.7 . . ?
C28 C29A H29B 108.7 . . ?
C28 C29A C30A 114.1(7) . . ?
H29A C29A H29B 107.6 . . ?
C30A C29A H29A 108.7 . . ?
C30A C29A H29B 108.7 . . ?
C29A C30A H30A 108.4 . . ?
C29A C30A H30B 108.4 . . ?
C29A C30A C31A 115.6(7) . . ?
H30A C30A H30B 107.4 . . ?
C31A C30A H30A 108.4 . . ?
C31A C30A H30B 108.4 . . ?
C30A C31A H31A 107.9 . . ?
C30A C31A H31B 107.9 . . ?
H31A C31A H31B 107.2 . . ?
C32A C31A C30A 117.5(10) . . ?
C32A C31A H31A 107.9 . . ?
C32A C31A H31B 107.9 . . ?
C31A C32A H32A 109.8 . . ?
C31A C32A H32B 109.8 . . ?
C31A C32A C33 109.4(13) . . ?
H32A C32A H32B 108.3 . . ?
C33 C32A H32A 109.8 . . ?
C33 C32A H32B 109.8 . . ?
H33A C33A H33B 108.2 . . ?
C32 C33A H33A 109.6 . . ?
C32 C33A H33B 109.6 . . ?
C34 C33A H33A 109.6 . . ?
C34 C33A H33B 109.6 . . ?
C34 C33A C32 110.1(17) . . ?
H34A C34A H34B 108.2 . . ?
C35 C34A H34A 109.6 . . ?
C35 C34A H34B 109.6 . . ?
C35 C34A C33 110.1(14) . . ?
C33 C34A H34A 109.6 . . ?
C33 C34A H34B 109.6 . . ?
C34A C35 H35A 109.5 . . ?
C34A C35 H35B 109.5 . . ?
C34A C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29C 109.6 . . ?
C28 C29 H29D 109.6 . . ?
H29C C29 H29D 108.1 . . ?
C30 C29 C28 110.2(10) . . ?
C30 C29 H29C 109.6 . . ?
C30 C29 H29D 109.6 . . ?
C29 C30 H30C 107.5 . . ?
C29 C30 H30D 107.5 . . ?
H30C C30 H30D 107.0 . . ?
C31 C30 C29 119.4(11) . . ?
C31 C30 H30C 107.5 . . ?
C31 C30 H30D 107.5 . . ?
C30 C31 H31C 109.3 . . ?
C30 C31 H31D 109.3 . . ?
H31C C31 H31D 108.0 . . ?
C32 C31 C30 111.5(13) . . ?
C32 C31 H31C 109.3 . . ?
C32 C31 H31D 109.3 . . ?
C33A C32 C31 102.8(13) . . ?
C33A C32 H32C 111.2 . . ?
C33A C32 H32D 111.2 . . ?
C31 C32 H32C 111.2 . . ?
C31 C32 H32D 111.2 . . ?
H32C C32 H32D 109.1 . . ?
C32A C33 H33C 110.2 . . ?
C32A C33 H33D 110.2 . . ?
C34A C33 C32A 107.4(13) . . ?
C34A C33 H33C 110.2 . . ?
C34A C33 H33D 110.2 . . ?
H33C C33 H33D 108.5 . . ?
C33A C34 H34C 109.0 . . ?
C33A C34 H34D 109.0 . . ?
C33A C34 C35A 113.1(16) . . ?
H34C C34 H34D 107.8 . . ?
C35A C34 H34C 109.0 . . ?
C35A C34 H34D 109.0 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 N6 O2 21.5(4) . . . . ?
Co1 O1 N6 O3 -165.6(3) . . . . ?
Co1 O5 N7 O4 6.8(2) . . . . ?
Co1 O5 N7 O6 -172.1(3) . . . . ?
Co1 O4 N7 O5 -7.2(3) . . . . ?
Co1 O4 N7 O6 171.6(2) . . . . ?
Co1 N1 C1 C2 -3.4(5) . . . . ?
Co1 N1 C1 C6 176.0(2) . . . . ?
Co1 N1 C7 N4 -177.00(16) . . . . ?
Co1 N1 C7 C8 1.1(3) . . . . ?
Co1 N2 C8 C7 -2.9(3) . . . . ?
Co1 N2 C8 C9 176.3(2) . . . . ?
Co1 N2 C12 C11 -175.7(2) . . . . ?
Co1 N2 C12 C13 7.3(3) . . . . ?
Co1 N3 C13 N5 161.19(18) . . . . ?
Co1 N3 C13 C12 -21.5(3) . . . . ?
Co1 N3 C19 C14 -154.6(2) . . . . ?
Co1 N3 C19 C18 25.2(5) . . . . ?
N1 C1 C2 C3 179.5(3) . . . . ?
N1 C1 C6 N4 -0.3(3) . . . . ?
N1 C1 C6 C5 -180.0(3) . . . . ?
N1 C7 C8 N2 1.1(3) . . . . ?
N1 C7 C8 C9 -178.0(3) . . . . ?
N2 C8 C9 C10 -0.7(4) . . . . ?
N2 C12 C13 N3 9.7(3) . . . . ?
N2 C12 C13 N5 -173.5(3) . . . . ?
N4 C7 C8 N2 178.8(2) . . . . ?
N4 C7 C8 C9 -0.3(5) . . . . ?
N4 C20 C21 C22 61.7(4) . . . . ?
N5 C14 C15 C16 179.9(3) . . . . ?
N5 C14 C19 N3 0.1(3) . . . . ?
N5 C14 C19 C18 -179.7(3) . . . . ?
N5 C28 C29A C30A 59.5(8) . . . . ?
N5 C28 C29 C30 -66.9(11) . . . . ?
C1 N1 C7 N4 -0.3(3) . . . . ?
C1 N1 C7 C8 177.8(2) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C1 C6 N4 179.2(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N4 -179.5(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 N4 C7 N1 0.2(3) . . . . ?
C6 N4 C7 C8 -177.7(3) . . . . ?
C6 N4 C20 C21 -97.5(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C7 N1 C1 C2 -179.0(3) . . . . ?
C7 N1 C1 C6 0.4(3) . . . . ?
C7 N4 C6 C1 0.1(3) . . . . ?
C7 N4 C6 C5 179.7(3) . . . . ?
C7 N4 C20 C21 78.0(4) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C8 N2 C12 C11 2.0(4) . . . . ?
C8 N2 C12 C13 -175.0(2) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C11 C12 N2 -0.6(4) . . . . ?
C10 C11 C12 C13 175.8(3) . . . . ?
C11 C12 C13 N3 -167.0(3) . . . . ?
C11 C12 C13 N5 9.8(5) . . . . ?
C12 N2 C8 C7 179.4(2) . . . . ?
C12 N2 C8 C9 -1.4(4) . . . . ?
C13 N3 C19 C14 0.0(3) . . . . ?
C13 N3 C19 C18 179.8(3) . . . . ?
C13 N5 C14 C15 178.7(3) . . . . ?
C13 N5 C14 C19 -0.1(3) . . . . ?
C13 N5 C28 C29A 57.8(5) . . . . ?
C13 N5 C28 C29 91.6(6) . . . . ?
C14 N5 C13 N3 0.1(3) . . . . ?
C14 N5 C13 C12 -176.8(3) . . . . ?
C14 N5 C28 C29A -106.0(5) . . . . ?
C14 N5 C28 C29 -72.2(6) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C14 C19 N3 -178.9(3) . . . . ?
C15 C14 C19 C18 1.3(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 N3 179.7(3) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C19 N3 C13 N5 -0.1(3) . . . . ?
C19 N3 C13 C12 177.3(2) . . . . ?
C19 C14 C15 C16 -1.4(5) . . . . ?
C20 N4 C6 C1 176.4(2) . . . . ?
C20 N4 C6 C5 -3.9(5) . . . . ?
C20 N4 C7 N1 -175.9(3) . . . . ?
C20 N4 C7 C8 6.2(5) . . . . ?
C20 C21 C22 C23 166.2(4) . . . . ?
C21 C22 C23 C24 64.4(7) . . . . ?
C22 C23 C24 C25 172.3(5) . . . . ?
C23 C24 C25 C26 177.4(6) . . . . ?
C24 C25 C26 C27 177.2(5) . . . . ?
C28 N5 C13 N3 -165.8(3) . . . . ?
C28 N5 C13 C12 17.2(5) . . . . ?
C28 N5 C14 C15 -14.4(5) . . . . ?
C28 N5 C14 C19 166.7(3) . . . . ?
C28 C29A C30A C31A 178.5(7) . . . . ?
C28 C29 C30 C31 -167.4(12) . . . . ?
C29A C30A C31A C32A 73.9(15) . . . . ?
C30A C31A C32A C33 -179.1(16) . . . . ?
C31A C32A C33 C34A -171.8(18) . . . . ?
C35 C34A C33 C32A 162(3) . . . . ?
C29 C30 C31 C32 -175.8(18) . . . . ?
C30 C31 C32 C33A 177(2) . . . . ?
C32 C33A C34 C35A -149(2) . . . . ?
C34 C33A C32 C31 -153(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
;
####################################################################### 
# 
# 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_1LT
_database_code_depnum_ccdc_archive 'CCDC 2255671'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H45 Co N7 O6'
_chemical_formula_sum            'C35 H45 Co N7 O6'
_chemical_formula_weight         718.71
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3937(2)
_cell_length_b                   14.6336(4)
_cell_length_c                   14.7677(4)
_cell_angle_alpha                113.686(3)
_cell_angle_beta                 102.063(2)
_cell_angle_gamma                101.390(2)
_cell_volume                     1725.84(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14202
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      67.7820
_cell_measurement_theta_min      3.4590
_shelx_estimated_absorpt_T_max   0.573
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             758
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.0701
0 0 1 0.1751
-1 0 1 0.0993
1 0 -1 0.0802
0 0 -1 0.1643
0 2 -1 0.0913
0 -2 1 0.1010
-1 -1 1 0.1229
1 1 -1 0.1027
0 1 0 0.0765
0 -1 0 0.1023
1 1 0 0.0680
-1 -1 0 0.0994
-2 -1 1 0.0837
-1 2 1 0.0997
2 1 -1 0.0754
1 -1 0 0.0707
-1 1 0 0.0981
-2 1 0 0.0841
0 -2 0 0.0974
0 2 0 0.0775
-2 -1 2 0.1124
1 1 -1 0.0833
-1 -1 1 0.0793
0 -1 0 0.0985

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.742
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   3.00   0.50    0.40    --  -44.00 106.00 -63.00  168
  2  ω     -3.00  83.00   0.50    0.40    --   45.88-106.00-163.00  172
  3  ω   -107.00 -24.00   0.50    1.60    --  -92.99 106.00 -63.00  166
  4  ω   -161.00 -82.00   0.50    1.60    --  -92.99-106.00-163.00  158
  5  ω     27.00 107.00   0.50    1.60    --   94.87-106.00-163.00  160
  6  ω   -110.00 -64.00   0.50    0.40    --  -44.00-138.00 150.00   92
  7  ω    -62.00  23.00   0.50    0.40    --  -44.00  54.00 -90.00  170
  8  ω   -109.00 -30.00   0.50    0.40    --  -44.00 -43.00-180.00  158
  9  ω   -110.00 -64.00   0.50    0.40    --  -44.00-138.00-120.00   92
 10  ω    -49.00  21.00   0.50    0.40    --  -44.00  43.00   0.00  140
 11  ω   -110.00 -64.00   0.50    0.40    --  -44.00-138.00 -30.00   92
 12  ω     36.00 112.00   0.50    0.40    --   45.88  32.00 -90.00  152
 13  ω    -28.00  25.00   0.50    0.40    --   45.88 -11.00 -90.00  106
 14  ω     64.00 113.00   0.50    0.40    --   45.88 138.00 150.00   98
 15  ω    -24.00  28.00   0.50    0.40    --   45.88 -21.00  60.00  104
 16  ω    -19.00  49.00   0.50    0.40    --   45.88 -43.00  30.00  136
 17  ω     19.00 103.00   0.50    0.40    --   45.88-138.00  30.00  168
 18  ω     25.00 112.00   0.50    0.40    --   45.88  65.00-150.00  174
 19  ω     64.00 113.00   0.50    0.40    --   45.88 138.00-150.00   98
 20  ω     64.00 113.00   0.50    0.40    --   45.88 138.00 -90.00   98
 21  ω   -158.00 -78.00   0.50    1.60    --  -92.99-117.00 -30.00  160
 22  ω   -159.00 -76.00   0.50    1.60    --  -92.99 -50.00-120.00  166
 23  ω    -83.00 -26.00   0.50    1.60    --  -92.99  68.00 -60.00  114
 24  ω    -69.00 -26.00   0.50    1.60    --  -92.99  59.00  60.00   86
 25  ω    -69.00 -26.00   0.50    1.60    --  -92.99  59.00 -30.00   86
 26  ω   -106.00 -22.00   0.50    1.60    --  -92.99  96.00  60.00  168
 27  ω   -106.00 -25.00   0.50    1.60    --  -92.99  77.00 120.00  162
 28  ω   -158.00 -83.00   0.50    1.60    --  -92.99 -33.00 -90.00  150
 29  ω   -161.00 -84.00   0.50    1.60    --  -92.99 -25.00 150.00  154
 30  ω   -164.00 -83.00   0.50    1.60    --  -92.99 -96.00 -60.00  162
 31  ω    -57.00 -26.00   0.50    1.60    --  -92.99  50.00  90.00   62
 32  ω     27.00 123.00   0.50    1.60    --   94.87 -86.00-120.00  192
 33  ω     29.00  57.00   0.50    1.60    --   94.87 -50.00-120.00   56
 34  ω     70.00 163.00   0.50    1.60    --   94.87  77.00   0.00  186
 35  ω     29.00  57.00   0.50    1.60    --   94.87 -50.00 -90.00   56
 36  ω     29.00  83.00   0.50    1.60    --   94.87 -68.00 -30.00  108
 37  ω     28.00 127.00   0.50    1.60    --   94.87-145.00  60.00  198
 38  ω     27.00 123.00   0.50    1.60    --   94.87 -86.00-150.00  192
 39  ω     29.00  57.00   0.50    1.60    --   94.87 -50.00-150.00   56
 40  ω     29.00  83.00   0.50    1.60    --   94.87 -68.00-180.00  108
 41  ω     84.00 166.00   0.50    1.60    --   94.87  96.00 -30.00  164
 42  ω     30.00 110.00   0.50    1.60    --   94.87-117.00  90.00  160
 43  ω     28.00 127.00   0.50    1.60    --   94.87-145.00-150.00  198
 44  ω     85.00 160.00   0.50    1.60    --   94.87  33.00  60.00  150
 45  ω     59.00 162.00   0.50    1.60    --   94.87 145.00-120.00  206
 46  ω     61.00 170.00   0.50    1.60    --   94.87   8.00 150.00  218
 47  ω     83.00 163.00   0.50    1.60    --   94.87 106.00 -63.00  160
 48  ω     21.00 114.00   0.50    0.40    --   45.88  77.00  60.00  186
 49  ω     21.00 114.00   0.50    0.40    --   45.88  77.00 120.00  186
 50  ω     21.00 114.00   0.50    0.40    --   45.88  77.00   0.00  186
 51  ω     21.00 114.00   0.50    0.40    --   45.88  77.00 -90.00  186
 52  ω     25.00 112.00   0.50    0.40    --   45.88  65.00 -30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5927
_reflns_number_total             6288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C35A \\sim C34A \\sim C34: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C32) = Uanis(C32A) = Uanis(C31) = Uanis(C33) = Uanis(C33A)
4. Others
 Sof(H31A)=Sof(H31B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=1-FVAR(1)
 Sof(H31C)=Sof(H31D)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C34)=Sof(H34C)=Sof(H34D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C20(H20A,H20B), C21(H21A,H21B), C29(H29A,H29B), C24(H24A,
 H24B), C22(H22A,H22B), C26(H26A,H26B), C23(H23A,H23B), C25(H25A,H25B),
 C30(H30A,H30B), C31(H31C,H31D), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C34A(H34A,H34B), C33A(H33C,H33D), C34(H34C,H34D), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C11(H11), C17(H17), C16(H16), C3(H3), C5(H5), C10(H10), C9(H9),
 C2(H2), C4(H4), C15(H15)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_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 -0.15230(3) 0.48611(2) 0.74814(3) 0.01574(10) Uani 1 1 d . . . . .
O5 O -0.13775(16) 0.64011(11) 0.87277(12) 0.0226(3) Uani 1 1 d . . . . .
O4 O -0.35127(15) 0.53049(11) 0.75593(11) 0.0211(3) Uani 1 1 d . . . . .
O1 O -0.23889(16) 0.34706(11) 0.61404(12) 0.0218(3) Uani 1 1 d . . . . .
O6 O -0.35277(18) 0.67070(12) 0.88705(13) 0.0284(4) Uani 1 1 d . . . . .
O3 O -0.43819(18) 0.21534(12) 0.50047(13) 0.0303(4) Uani 1 1 d . . . . .
O2 O -0.43292(19) 0.29757(13) 0.66110(14) 0.0343(4) Uani 1 1 d . . . . .
N2 N 0.06022(18) 0.45976(13) 0.75639(13) 0.0168(4) Uani 1 1 d . . . . .
N1 N -0.12093(18) 0.42761(13) 0.85700(13) 0.0170(4) Uani 1 1 d . . . . .
N4 N -0.02622(19) 0.31585(13) 0.89934(14) 0.0180(4) Uani 1 1 d . . . . .
N7 N -0.37486(19) 0.28462(13) 0.59146(14) 0.0205(4) Uani 1 1 d . . . . .
N5 N 0.13970(19) 0.61260(13) 0.61957(13) 0.0171(4) Uani 1 1 d . . . . .
N3 N -0.05401(19) 0.56529(13) 0.67424(14) 0.0183(4) Uani 1 1 d . . . . .
N6 N -0.2823(2) 0.61657(14) 0.84052(14) 0.0199(4) Uani 1 1 d . . . . .
C1 C -0.0914(2) 0.62476(15) 0.62632(16) 0.0176(4) Uani 1 1 d . . . . .
C12 C 0.0969(2) 0.40045(15) 0.80064(16) 0.0169(4) Uani 1 1 d . . . . .
C19 C -0.2054(2) 0.39625(16) 0.91189(16) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.0838(2) 0.55889(15) 0.66866(16) 0.0170(4) Uani 1 1 d . . . . .
C18 C -0.3302(2) 0.42312(16) 0.93967(17) 0.0207(4) Uani 1 1 d . . . . .
H18 H -0.3706 0.4703 0.9215 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2302(2) 0.37199(16) 0.79936(16) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.2559 0.3292 0.8302 0.022 Uiso 1 1 calc R U . . .
C17 C -0.3924(2) 0.37837(17) 0.99459(17) 0.0227(5) Uani 1 1 d . . . . .
H17 H -0.4783 0.3944 1.0138 0.027 Uiso 1 1 calc R U . . .
C16 C -0.3321(2) 0.30994(17) 1.02270(17) 0.0239(5) Uani 1 1 d . . . . .
H16 H -0.3775 0.2814 1.0612 0.029 Uiso 1 1 calc R U . . .
C13 C -0.0154(2) 0.37835(15) 0.85176(16) 0.0170(4) Uani 1 1 d . . . . .
C14 C -0.1467(2) 0.32675(16) 0.93905(16) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.0288(2) 0.65572(16) 0.59177(16) 0.0179(4) Uani 1 1 d . . . . .
C3 C -0.2293(2) 0.71561(17) 0.55889(18) 0.0232(5) Uani 1 1 d . . . . .
H3 H -0.3173 0.7372 0.5464 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1517(2) 0.49655(15) 0.71131(16) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.0240(2) 0.71784(16) 0.54105(17) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.1061 0.7390 0.5182 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3239(2) 0.40806(16) 0.75173(17) 0.0203(4) Uani 1 1 d . . . . .
H10 H 0.4139 0.3884 0.7483 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2874(2) 0.47254(16) 0.70906(16) 0.0190(4) Uani 1 1 d . . . . .
H9 H 0.3536 0.4997 0.6790 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0450(3) 0.23276(17) 0.88971(17) 0.0218(5) Uani 1 1 d . . . . .
H28A H 0.0166 0.2011 0.9339 0.026 Uiso 1 1 calc R U . . .
H28B H 0.1580 0.2641 0.9153 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2896(2) 0.63150(17) 0.60308(17) 0.0202(4) Uani 1 1 d . . . . .
H20A H 0.2821 0.6520 0.5464 0.024 Uiso 1 1 calc R U . . .
H20B H 0.3158 0.5653 0.5800 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4187(2) 0.71714(16) 0.70087(17) 0.0218(5) Uani 1 1 d . . . . .
H21A H 0.4334 0.6933 0.7552 0.026 Uiso 1 1 calc R U . . .
H21B H 0.5151 0.7274 0.6838 0.026 Uiso 1 1 calc R U . . .
C2 C -0.2240(2) 0.65407(16) 0.60918(17) 0.0214(5) Uani 1 1 d . . . . .
H2 H -0.3068 0.6325 0.6313 0.026 Uiso 1 1 calc R U . . .
C4 C -0.1070(3) 0.74703(17) 0.52568(17) 0.0231(5) Uani 1 1 d . . . . .
H4 H -0.1145 0.7897 0.4916 0.028 Uiso 1 1 calc R U . . .
C15 C -0.2086(2) 0.28260(16) 0.99630(17) 0.0223(5) Uani 1 1 d . . . . .
H15 H -0.1677 0.2363 1.0159 0.027 Uiso 1 1 calc R U . . .
C29 C -0.0055(3) 0.14730(17) 0.77718(17) 0.0235(5) Uani 1 1 d . . . . .
H29A H 0.0417 0.0919 0.7748 0.028 Uiso 1 1 calc R U . . .
H29B H 0.0333 0.1780 0.7349 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6143(3) 0.91132(17) 0.91618(18) 0.0264(5) Uani 1 1 d . . . . .
H24A H 0.6522 0.8499 0.8956 0.032 Uiso 1 1 calc R U . . .
H24B H 0.5410 0.9016 0.9535 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3870(3) 0.82215(17) 0.7449(2) 0.0287(5) Uani 1 1 d . . . . .
H22A H 0.3129 0.8182 0.7831 0.034 Uiso 1 1 calc R U . . .
H22B H 0.3388 0.8343 0.6862 0.034 Uiso 1 1 calc R U . . .
C26 C 0.8429(3) 1.00677(19) 1.0846(2) 0.0332(6) Uani 1 1 d . . . . .
H26A H 0.8826 0.9464 1.0605 0.040 Uiso 1 1 calc R U . . .
H26B H 0.7751 0.9948 1.1245 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5310(3) 0.91543(18) 0.8184(2) 0.0314(5) Uani 1 1 d . . . . .
H23A H 0.6033 0.9201 0.7792 0.038 Uiso 1 1 calc R U . . .
H23B H 0.5020 0.9806 0.8400 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7493(3) 1.01089(17) 0.99002(19) 0.0265(5) Uani 1 1 d . . . . .
H25A H 0.8176 1.0235 0.9506 0.032 Uiso 1 1 calc R U . . .
H25B H 0.7097 1.0713 1.0143 0.032 Uiso 1 1 calc R U . . .
C27 C 0.9772(3) 1.1067(2) 1.1566(2) 0.0392(6) Uani 1 1 d . . . . .
H27A H 1.0465 1.1180 1.1182 0.059 Uiso 1 1 calc R U . . .
H27B H 1.0328 1.0995 1.2162 0.059 Uiso 1 1 calc R U . . .
H27C H 0.9387 1.1667 1.1818 0.059 Uiso 1 1 calc R U . . .
C30 C -0.1787(3) 0.0971(2) 0.7284(2) 0.0386(6) Uani 1 1 d . . . . .
H30A H -0.2265 0.1521 0.7307 0.046 Uiso 1 1 calc R U . . .
H30B H -0.2179 0.0654 0.7699 0.046 Uiso 1 1 calc R U . . .
C31 C -0.2250(3) 0.0122(2) 0.6152(2) 0.0479(6) Uani 1 1 d D . . . .
H31C H -0.3377 -0.0210 0.5877 0.058 Uiso 0.485(4) 1 calc R U P A 2
H31D H -0.1770 -0.0429 0.6124 0.058 Uiso 0.485(4) 1 calc R U P A 2
H31A H -0.1548 -0.0304 0.6125 0.058 Uiso 0.515(4) 1 calc R U P A 1
H31B H -0.3289 -0.0346 0.5981 0.058 Uiso 0.515(4) 1 calc R U P A 1
C32 C -0.1700(8) 0.0640(5) 0.5412(5) 0.0479(6) Uani 0.485(4) 1 d D . P A 2
H32A H -0.2154 0.1210 0.5477 0.058 Uiso 0.485(4) 1 calc R U P A 2
H32B H -0.0572 0.0966 0.5700 0.058 Uiso 0.485(4) 1 calc R U P A 2
C33 C -0.3066(7) -0.0557(4) 0.4340(4) 0.0479(6) Uani 0.485(4) 1 d D . P A 1
H33A H -0.2551 -0.1097 0.4280 0.058 Uiso 0.485(4) 1 calc R U P A 1
H33B H -0.4140 -0.0860 0.4284 0.058 Uiso 0.485(4) 1 calc R U P A 1
C35 C -0.407(3) -0.1344(16) 0.2439(10) 0.048(7) Uani 0.485(4) 1 d D U P A 1
H35A H -0.3745 -0.1348 0.1848 0.071 Uiso 0.485(4) 1 calc R U P A 1
H35B H -0.5150 -0.1378 0.2301 0.071 Uiso 0.485(4) 1 calc R U P A 1
H35C H -0.3939 -0.1952 0.2532 0.071 Uiso 0.485(4) 1 calc R U P A 1
C34A C -0.3837(6) -0.0524(4) 0.3628(3) 0.0236(10) Uani 0.515(4) 1 d D U P A 2
H34A H -0.4216 0.0075 0.3683 0.028 Uiso 0.515(4) 1 calc R U P A 2
H34B H -0.4415 -0.0916 0.3919 0.028 Uiso 0.515(4) 1 calc R U P A 2
C33A C -0.2127(6) -0.0130(4) 0.4223(4) 0.0479(6) Uani 0.515(4) 1 d D . P A 2
H33C H -0.1571 0.0233 0.3900 0.058 Uiso 0.515(4) 1 calc R U P A 2
H33D H -0.1773 -0.0742 0.4151 0.058 Uiso 0.515(4) 1 calc R U P A 2
C34 C -0.3069(8) -0.0309(4) 0.3453(5) 0.0381(14) Uani 0.485(4) 1 d D U P A 1
H34C H -0.2012 -0.0090 0.3438 0.046 Uiso 0.485(4) 1 calc R U P A 1
H34D H -0.3515 0.0265 0.3521 0.046 Uiso 0.485(4) 1 calc R U P A 1
C35A C -0.406(3) -0.1266(15) 0.2453(11) 0.042(6) Uani 0.515(4) 1 d D U P A 2
H35D H -0.5152 -0.1597 0.2060 0.063 Uiso 0.515(4) 1 calc R U P A 2
H35E H -0.3574 -0.1811 0.2416 0.063 Uiso 0.515(4) 1 calc R U P A 2
H35F H -0.3575 -0.0852 0.2152 0.063 Uiso 0.515(4) 1 calc R U P A 2
C32A C -0.2275(8) 0.0385(5) 0.5403(5) 0.0479(6) Uani 0.515(4) 1 d D . P A 1
H32C H -0.1211 0.0708 0.5456 0.058 Uiso 0.515(4) 1 calc R U P A 1
H32D H -0.2817 0.0914 0.5484 0.058 Uiso 0.515(4) 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
Co1 O5 2.2193(15) . ?
Co1 O4 2.1066(14) . ?
Co1 O1 2.0394(15) . ?
Co1 N2 2.0949(17) . ?
Co1 N1 2.1004(17) . ?
Co1 N3 2.0976(17) . ?
O5 N6 1.266(2) . ?
O4 N6 1.281(2) . ?
O1 N7 1.301(2) . ?
O6 N6 1.224(2) . ?
O3 N7 1.233(2) . ?
O2 N7 1.229(2) . ?
N2 C12 1.334(3) . ?
N2 C8 1.348(3) . ?
N1 C19 1.386(3) . ?
N1 C13 1.334(3) . ?
N4 C13 1.360(3) . ?
N4 C14 1.387(3) . ?
N4 C28 1.473(3) . ?
N5 C7 1.369(3) . ?
N5 C6 1.393(3) . ?
N5 C20 1.471(2) . ?
N3 C1 1.376(3) . ?
N3 C7 1.333(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.402(3) . ?
C12 C11 1.397(3) . ?
C12 C13 1.477(3) . ?
C19 C18 1.397(3) . ?
C19 C14 1.399(3) . ?
C7 C8 1.469(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.399(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(3) . ?
C14 C15 1.402(3) . ?
C6 C5 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.380(3) . ?
C3 C4 1.407(3) . ?
C8 C9 1.391(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(3) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.522(3) . ?
C24 C25 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.517(3) . ?
C26 C27 1.524(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.530(4) . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.667(8) . ?
C31 C32A 1.305(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33A 1.566(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.492(8) . ?
C33 C32A 1.511(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.564(14) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C33A 1.524(7) . ?
C34A C35A 1.575(13) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O5 59.61(5) . . ?
O1 Co1 O5 160.17(6) . . ?
O1 Co1 O4 100.99(6) . . ?
O1 Co1 N2 85.98(6) . . ?
O1 Co1 N1 99.03(6) . . ?
O1 Co1 N3 92.20(6) . . ?
N2 Co1 O5 113.40(6) . . ?
N2 Co1 O4 173.01(6) . . ?
N2 Co1 N1 75.70(6) . . ?
N2 Co1 N3 75.74(7) . . ?
N1 Co1 O5 90.24(6) . . ?
N1 Co1 O4 103.52(6) . . ?
N3 Co1 O5 88.85(6) . . ?
N3 Co1 O4 103.17(6) . . ?
N3 Co1 N1 148.39(7) . . ?
N6 O5 Co1 89.94(11) . . ?
N6 O4 Co1 94.68(11) . . ?
N7 O1 Co1 119.67(12) . . ?
C12 N2 Co1 118.48(13) . . ?
C12 N2 C8 121.49(17) . . ?
C8 N2 Co1 119.88(14) . . ?
C19 N1 Co1 137.51(14) . . ?
C13 N1 Co1 113.24(13) . . ?
C13 N1 C19 105.76(17) . . ?
C13 N4 C14 106.29(16) . . ?
C13 N4 C28 127.89(17) . . ?
C14 N4 C28 124.19(17) . . ?
O3 N7 O1 117.54(17) . . ?
O2 N7 O1 118.76(18) . . ?
O2 N7 O3 123.70(18) . . ?
C7 N5 C6 106.56(16) . . ?
C7 N5 C20 129.62(17) . . ?
C6 N5 C20 123.68(17) . . ?
C1 N3 Co1 138.00(14) . . ?
C7 N3 Co1 115.55(14) . . ?
C7 N3 C1 106.45(17) . . ?
O5 N6 O4 115.34(16) . . ?
O6 N6 O5 122.92(18) . . ?
O6 N6 O4 121.73(17) . . ?
N3 C1 C6 109.13(18) . . ?
N3 C1 C2 130.06(19) . . ?
C6 C1 C2 120.80(19) . . ?
N2 C12 C11 120.87(18) . . ?
N2 C12 C13 110.52(17) . . ?
C11 C12 C13 128.51(19) . . ?
N1 C19 C18 130.3(2) . . ?
N1 C19 C14 108.75(18) . . ?
C18 C19 C14 120.96(19) . . ?
N5 C7 C8 129.54(18) . . ?
N3 C7 N5 111.83(18) . . ?
N3 C7 C8 118.61(18) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 H18 121.4 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.07(19) . . ?
C10 C11 H11 121.0 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C17 C16 H16 118.9 . . ?
C15 C16 C17 122.1(2) . . ?
C15 C16 H16 118.9 . . ?
N1 C13 N4 112.58(18) . . ?
N1 C13 C12 117.93(18) . . ?
N4 C13 C12 129.46(18) . . ?
N4 C14 C19 106.62(17) . . ?
N4 C14 C15 131.70(19) . . ?
C19 C14 C15 121.68(19) . . ?
N5 C6 C1 106.02(17) . . ?
C5 C6 N5 131.84(19) . . ?
C5 C6 C1 122.14(19) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
N2 C8 C7 110.08(17) . . ?
N2 C8 C9 120.43(19) . . ?
C9 C8 C7 129.49(19) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.4(2) . . ?
C4 C5 H5 121.8 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.60(19) . . ?
C9 C10 H10 119.7 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.48(19) . . ?
C10 C9 H9 120.8 . . ?
N4 C28 H28A 109.3 . . ?
N4 C28 H28B 109.3 . . ?
N4 C28 C29 111.62(18) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
N5 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
N5 C20 C21 113.19(17) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 C20 113.08(18) . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C16 C15 C14 116.4(2) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.62(19) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.47(19) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.40(19) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.2(2) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C24 C23 C22 115.4(2) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 C24 114.20(19) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.1(2) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
C30 C31 H31A 107.3 . . ?
C30 C31 H31B 107.3 . . ?
C30 C31 C32 110.6(3) . . ?
H31C C31 H31D 108.1 . . ?
H31A C31 H31B 106.9 . . ?
C32 C31 H31C 109.5 . . ?
C32 C31 H31D 109.5 . . ?
C32A C31 C30 120.3(4) . . ?
C32A C31 H31A 107.3 . . ?
C32A C31 H31B 107.3 . . ?
C31 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C33A C32 C31 116.6(5) . . ?
C33A C32 H32A 108.1 . . ?
C33A C32 H32B 108.1 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C34 C33 C32A 113.8(5) . . ?
C32A C33 H33A 108.8 . . ?
C32A C33 H33B 108.8 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H34A C34A H34B 108.5 . . ?
C33A C34A H34A 110.3 . . ?
C33A C34A H34B 110.3 . . ?
C33A C34A C35A 107.1(10) . . ?
C35A C34A H34A 110.3 . . ?
C35A C34A H34B 110.3 . . ?
C32 C33A H33C 108.8 . . ?
C32 C33A H33D 108.8 . . ?
C34A C33A C32 113.9(5) . . ?
C34A C33A H33C 108.8 . . ?
C34A C33A H33D 108.8 . . ?
H33C C33A H33D 107.7 . . ?
C33 C34 C35 106.1(10) . . ?
C33 C34 H34C 110.5 . . ?
C33 C34 H34D 110.5 . . ?
C35 C34 H34C 110.5 . . ?
C35 C34 H34D 110.5 . . ?
H34C C34 H34D 108.7 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C31 C32A C33 111.6(5) . . ?
C31 C32A H32C 109.3 . . ?
C31 C32A H32D 109.3 . . ?
C33 C32A H32C 109.3 . . ?
C33 C32A H32D 109.3 . . ?
H32C C32A H32D 108.0 . . ?

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 O5 N6 O4 -6.20(16) . . . . ?
Co1 O5 N6 O6 172.68(17) . . . . ?
Co1 O4 N6 O5 6.55(17) . . . . ?
Co1 O4 N6 O6 -172.34(17) . . . . ?
Co1 O1 N7 O3 162.80(14) . . . . ?
Co1 O1 N7 O2 -17.2(2) . . . . ?
Co1 N2 C12 C11 173.82(15) . . . . ?
Co1 N2 C12 C13 -9.3(2) . . . . ?
Co1 N2 C8 C7 4.3(2) . . . . ?
Co1 N2 C8 C9 -174.90(15) . . . . ?
Co1 N1 C19 C18 -23.5(4) . . . . ?
Co1 N1 C19 C14 156.17(16) . . . . ?
Co1 N1 C13 N4 -162.29(13) . . . . ?
Co1 N1 C13 C12 19.7(2) . . . . ?
Co1 N3 C1 C6 -179.97(16) . . . . ?
Co1 N3 C1 C2 -0.5(4) . . . . ?
Co1 N3 C7 N5 -179.93(13) . . . . ?
Co1 N3 C7 C8 1.4(2) . . . . ?
N2 C12 C11 C10 0.6(3) . . . . ?
N2 C12 C13 N1 -7.3(3) . . . . ?
N2 C12 C13 N4 175.2(2) . . . . ?
N2 C8 C9 C10 1.6(3) . . . . ?
N1 C19 C18 C17 179.6(2) . . . . ?
N1 C19 C14 N4 -0.4(2) . . . . ?
N1 C19 C14 C15 179.34(18) . . . . ?
N4 C14 C15 C16 -179.2(2) . . . . ?
N4 C28 C29 C30 -56.3(3) . . . . ?
N5 C7 C8 N2 177.94(19) . . . . ?
N5 C7 C8 C9 -2.9(4) . . . . ?
N5 C6 C5 C4 179.9(2) . . . . ?
N5 C20 C21 C22 -56.8(2) . . . . ?
N3 C1 C6 N5 0.4(2) . . . . ?
N3 C1 C6 C5 -179.36(19) . . . . ?
N3 C1 C2 C3 179.6(2) . . . . ?
N3 C7 C8 N2 -3.7(3) . . . . ?
N3 C7 C8 C9 175.5(2) . . . . ?
C1 N3 C7 N5 0.5(2) . . . . ?
C1 N3 C7 C8 -178.17(18) . . . . ?
C1 C6 C5 C4 -0.5(3) . . . . ?
C12 N2 C8 C7 179.78(18) . . . . ?
C12 N2 C8 C9 0.5(3) . . . . ?
C12 C11 C10 C9 1.5(3) . . . . ?
C19 N1 C13 N4 0.4(2) . . . . ?
C19 N1 C13 C12 -177.52(17) . . . . ?
C19 C18 C17 C16 0.8(3) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
C7 N5 C6 C1 -0.1(2) . . . . ?
C7 N5 C6 C5 179.6(2) . . . . ?
C7 N5 C20 C21 -76.9(3) . . . . ?
C7 N3 C1 C6 -0.5(2) . . . . ?
C7 N3 C1 C2 178.9(2) . . . . ?
C7 C8 C9 C10 -177.5(2) . . . . ?
C18 C19 C14 N4 179.28(19) . . . . ?
C18 C19 C14 C15 -1.0(3) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C11 C12 C13 N1 169.3(2) . . . . ?
C11 C12 C13 N4 -8.3(4) . . . . ?
C11 C10 C9 C8 -2.6(3) . . . . ?
C17 C16 C15 C14 -0.3(3) . . . . ?
C13 N1 C19 C18 -179.7(2) . . . . ?
C13 N1 C19 C14 0.0(2) . . . . ?
C13 N4 C14 C19 0.6(2) . . . . ?
C13 N4 C14 C15 -179.1(2) . . . . ?
C13 N4 C28 C29 -59.2(3) . . . . ?
C13 C12 C11 C10 -175.6(2) . . . . ?
C14 N4 C13 N1 -0.7(2) . . . . ?
C14 N4 C13 C12 177.0(2) . . . . ?
C14 N4 C28 C29 104.2(2) . . . . ?
C14 C19 C18 C17 0.0(3) . . . . ?
C6 N5 C7 N3 -0.2(2) . . . . ?
C6 N5 C7 C8 178.2(2) . . . . ?
C6 N5 C20 C21 98.2(2) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C8 N2 C12 C11 -1.7(3) . . . . ?
C8 N2 C12 C13 175.19(17) . . . . ?
C28 N4 C13 N1 165.05(19) . . . . ?
C28 N4 C13 C12 -17.3(3) . . . . ?
C28 N4 C14 C19 -165.78(18) . . . . ?
C28 N4 C14 C15 14.5(4) . . . . ?
C28 C29 C30 C31 179.6(2) . . . . ?
C20 N5 C7 N3 175.56(19) . . . . ?
C20 N5 C7 C8 -6.0(3) . . . . ?
C20 N5 C6 C1 -176.22(18) . . . . ?
C20 N5 C6 C5 3.5(3) . . . . ?
C20 C21 C22 C23 -161.4(2) . . . . ?
C21 C22 C23 C24 -61.6(3) . . . . ?
C2 C1 C6 N5 -179.09(18) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C29 C30 C31 C32 -62.2(4) . . . . ?
C29 C30 C31 C32A -79.1(5) . . . . ?
C23 C24 C25 C26 -175.6(2) . . . . ?
C25 C24 C23 C22 -175.4(2) . . . . ?
C27 C26 C25 C24 179.7(2) . . . . ?
C30 C31 C32 C33A -178.7(4) . . . . ?
C30 C31 C32A C33 -168.3(4) . . . . ?
C31 C32 C33A C34A 69.5(7) . . . . ?
C34 C33 C32A C31 -177.5(5) . . . . ?
C35A C34A C33A C32 179.1(11) . . . . ?
C32A C33 C34 C35 -174.4(12) . . . . ?

_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
;
####################################################################### 
# 
# 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_2LT
_database_code_depnum_ccdc_archive 'CCDC 2255672'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 Co N7 O6'
_chemical_formula_sum            'C43 H61 Co N7 O6'
_chemical_formula_weight         830.91
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.28712(12)
_cell_length_b                   14.7721(2)
_cell_length_c                   16.32638(15)
_cell_angle_alpha                94.5109(9)
_cell_angle_beta                 100.3059(9)
_cell_angle_gamma                102.0575(11)
_cell_volume                     2139.34(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6585
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.400
_cell_measurement_theta_min      2.668
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    3.584
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.400
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xtalab Synergi-I'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7570
_reflns_number_total             7800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+1.0099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C23(H23A,H23B), C34(H34A,H34B), C22(H22A,H22B), C30(H30A,
 H30B), C37(H37A,H37B), C21(H21A,H21B), C40(H40A,H40B), C27(H27A,H27B),
 C25(H25A,H25B), C29(H29A,H29B), C32(H32A,H32B), C39(H39A,H39B), C26(H26A,H26B),
  C35(H35A,H35B), C20(H20A,H20B), C41(H41A,H41B), C42(H42A,H42B), C24(H24A,
 H24B), C38(H38A,H38B), C36(H36A,H36B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C4(H4), C3(H3), C11(H11), C16(H16), C18(H18), C15(H15),
 C10(H10), C17(H17), C5(H5)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C43(H43A,H43B,H43C)
;
_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 -0.15183(2) 0.75012(2) 0.48985(2) 0.01419(7) Uani 1 1 d . . . . .
O2 O -0.39266(13) 0.73742(8) 0.33751(7) 0.0307(3) Uani 1 1 d . . . . .
O4 O -0.35850(11) 0.74363(7) 0.52746(6) 0.0199(2) Uani 1 1 d . . . . .
O1 O -0.21447(11) 0.66611(7) 0.37756(6) 0.0206(2) Uani 1 1 d . . . . .
O3 O -0.38428(12) 0.60876(8) 0.26602(7) 0.0276(2) Uani 1 1 d . . . . .
O5 O -0.15877(11) 0.82087(7) 0.61338(6) 0.0203(2) Uani 1 1 d . . . . .
O6 O -0.37896(13) 0.82500(8) 0.64142(7) 0.0281(2) Uani 1 1 d . . . . .
N3 N -0.06921(13) 0.64710(8) 0.55208(7) 0.0163(2) Uani 1 1 d . . . . .
N6 N -0.30057(13) 0.79737(8) 0.59653(7) 0.0181(3) Uani 1 1 d . . . . .
N4 N 0.00439(13) 0.95981(8) 0.35242(7) 0.0161(2) Uani 1 1 d . . . . .
N2 N 0.06614(13) 0.76581(8) 0.46769(7) 0.0151(2) Uani 1 1 d . . . . .
N5 N 0.11923(13) 0.57748(8) 0.59223(7) 0.0155(2) Uani 1 1 d . . . . .
N1 N -0.10746(13) 0.87999(8) 0.44379(7) 0.0161(2) Uani 1 1 d . . . . .
N7 N -0.33459(13) 0.67099(8) 0.32555(7) 0.0185(3) Uani 1 1 d . . . . .
C2 C -0.31522(16) 0.96613(10) 0.44364(9) 0.0185(3) Uani 1 1 d . . . . .
H2 H -0.3629 0.9319 0.4821 0.022 Uiso 1 1 calc R U . . .
C28 C -0.3718(2) 0.34479(11) -0.06440(10) 0.0303(4) Uani 1 1 d . . . . .
H28A H -0.4776 0.3476 -0.0651 0.036 Uiso 1 1 calc R U . . .
H28B H -0.3355 0.3181 -0.0130 0.036 Uiso 1 1 calc R U . . .
C23 C -0.09792(19) 0.76207(11) 0.11510(9) 0.0244(3) Uani 1 1 d . . . . .
H23A H -0.1866 0.7849 0.0897 0.029 Uiso 1 1 calc R U . . .
H23B H -0.0221 0.7757 0.0795 0.029 Uiso 1 1 calc R U . . .
C34 C 0.34084(18) 0.62152(11) 0.76260(9) 0.0232(3) Uani 1 1 d . . . . .
H34A H 0.3140 0.5557 0.7734 0.028 Uiso 1 1 calc R U . . .
H34B H 0.2511 0.6478 0.7626 0.028 Uiso 1 1 calc R U . . .
C22 C -0.03282(18) 0.81552(10) 0.20213(9) 0.0232(3) Uani 1 1 d . . . . .
H22A H 0.0622 0.7980 0.2253 0.028 Uiso 1 1 calc R U . . .
H22B H -0.1041 0.7974 0.2396 0.028 Uiso 1 1 calc R U . . .
C30 C -0.47862(19) 0.18602(11) -0.14952(10) 0.0286(4) Uani 1 1 d . . . . .
H30A H -0.4664 0.1599 -0.0954 0.034 Uiso 1 1 calc R U . . .
H30B H -0.5819 0.1961 -0.1627 0.034 Uiso 1 1 calc R U . . .
C37 C 0.61588(19) 0.82990(11) 0.91435(9) 0.0265(3) Uani 1 1 d . . . . .
H37A H 0.5779 0.8087 0.9641 0.032 Uiso 1 1 calc R U . . .
H37B H 0.7115 0.8102 0.9144 0.032 Uiso 1 1 calc R U . . .
C9 C 0.25381(16) 0.83833(10) 0.39741(9) 0.0186(3) Uani 1 1 d . . . . .
H9 H 0.2878 0.8837 0.3628 0.022 Uiso 1 1 calc R U . . .
C31 C -0.4598(2) 0.11561(11) -0.21734(10) 0.0309(4) Uani 1 1 d . . . . .
H31A H -0.4779 0.1392 -0.2718 0.046 Uiso 1 1 calc R U . . .
H31B H -0.5319 0.0564 -0.2188 0.046 Uiso 1 1 calc R U . . .
H31C H -0.3574 0.1058 -0.2052 0.046 Uiso 1 1 calc R U . . .
C21 C -0.00229(18) 0.92090(10) 0.20094(9) 0.0211(3) Uani 1 1 d . . . . .
H21A H 0.0552 0.9370 0.1565 0.025 Uiso 1 1 calc R U . . .
H21B H -0.0998 0.9386 0.1853 0.025 Uiso 1 1 calc R U . . .
C40 C 0.7860(2) 1.08804(11) 1.01590(10) 0.0300(4) Uani 1 1 d . . . . .
H40A H 0.8251 1.1124 0.9674 0.036 Uiso 1 1 calc R U . . .
H40B H 0.6896 1.1065 1.0164 0.036 Uiso 1 1 calc R U . . .
C27 C -0.2793(2) 0.44331(11) -0.05956(10) 0.0299(4) Uani 1 1 d . . . . .
H27A H -0.3288 0.4752 -0.1038 0.036 Uiso 1 1 calc R U . . .
H27B H -0.1791 0.4405 -0.0710 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1882(2) 0.60351(11) 0.02727(10) 0.0287(4) Uani 1 1 d . . . . .
H25A H -0.0973 0.6094 0.0025 0.034 Uiso 1 1 calc R U . . .
H25B H -0.2599 0.6324 -0.0082 0.034 Uiso 1 1 calc R U . . .
C29 C -0.36753(18) 0.27938(11) -0.14003(9) 0.0251(3) Uani 1 1 d . . . . .
H29A H -0.3895 0.3098 -0.1913 0.030 Uiso 1 1 calc R U . . .
H29B H -0.2648 0.2685 -0.1351 0.030 Uiso 1 1 calc R U . . .
C13 C 0.07146(15) 0.64349(9) 0.54783(8) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.00534(15) 0.89033(9) 0.40260(8) 0.0149(3) Uani 1 1 d . . . . .
C32 C 0.26884(15) 0.55564(10) 0.60807(9) 0.0166(3) Uani 1 1 d . . . . .
H32A H 0.3077 0.5559 0.5554 0.020 Uiso 1 1 calc R U . . .
H32B H 0.2590 0.4921 0.6250 0.020 Uiso 1 1 calc R U . . .
C4 C -0.29847(17) 1.08910(10) 0.35270(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H -0.3383 1.1385 0.3308 0.025 Uiso 1 1 calc R U . . .
C12 C 0.15155(15) 0.70786(9) 0.49727(8) 0.0152(3) Uani 1 1 d . . . . .
C19 C -0.11672(16) 0.57959(10) 0.60149(8) 0.0167(3) Uani 1 1 d . . . . .
C39 C 0.75615(19) 0.98208(11) 1.00360(10) 0.0291(4) Uani 1 1 d . . . . .
H39A H 0.7151 0.9578 1.0515 0.035 Uiso 1 1 calc R U . . .
H39B H 0.8530 0.9637 1.0046 0.035 Uiso 1 1 calc R U . . .
C1 C -0.18703(16) 0.94616(9) 0.41963(8) 0.0161(3) Uani 1 1 d . . . . .
C26 C -0.2591(2) 0.50057(11) 0.02514(10) 0.0316(4) Uani 1 1 d . . . . .
H26A H -0.3586 0.4946 0.0407 0.038 Uiso 1 1 calc R U . . .
H26B H -0.1956 0.4741 0.0679 0.038 Uiso 1 1 calc R U . . .
C14 C 0.00024(15) 0.53547(10) 0.62766(8) 0.0162(3) Uani 1 1 d . . . . .
C35 C 0.46741(19) 0.67539(11) 0.83363(9) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.4408 0.6597 0.8877 0.031 Uiso 1 1 calc R U . . .
H35B H 0.5599 0.6536 0.8292 0.031 Uiso 1 1 calc R U . . .
C20 C 0.08365(16) 0.97932(10) 0.28302(9) 0.0182(3) Uani 1 1 d . . . . .
H20A H 0.1846 0.9658 0.2972 0.022 Uiso 1 1 calc R U . . .
H20B H 0.0970 1.0463 0.2758 0.022 Uiso 1 1 calc R U . . .
C41 C 0.8968(2) 1.13329(12) 1.09595(11) 0.0341(4) Uani 1 1 d . . . . .
H41A H 0.8585 1.1081 1.1443 0.041 Uiso 1 1 calc R U . . .
H41B H 0.9936 1.1156 1.0950 0.041 Uiso 1 1 calc R U . . .
C8 C 0.11476(15) 0.83082(10) 0.42010(8) 0.0157(3) Uani 1 1 d . . . . .
C42 C 0.9253(2) 1.23870(12) 1.10934(11) 0.0363(4) Uani 1 1 d . . . . .
H42A H 0.8287 1.2565 1.1109 0.044 Uiso 1 1 calc R U . . .
H42B H 0.9629 1.2640 1.0608 0.044 Uiso 1 1 calc R U . . .
C3 C -0.36968(16) 1.03776(10) 0.40903(9) 0.0205(3) Uani 1 1 d . . . . .
H3 H -0.4572 1.0526 0.4236 0.025 Uiso 1 1 calc R U . . .
C11 C 0.29239(16) 0.71272(10) 0.47819(9) 0.0178(3) Uani 1 1 d . . . . .
H11 H 0.3536 0.6725 0.4998 0.021 Uiso 1 1 calc R U . . .
C16 C -0.15083(17) 0.44069(10) 0.70394(9) 0.0218(3) Uani 1 1 d . . . . .
H16 H -0.1649 0.3933 0.7398 0.026 Uiso 1 1 calc R U . . .
C18 C -0.25515(16) 0.55319(10) 0.62572(9) 0.0201(3) Uani 1 1 d . . . . .
H18 H -0.3356 0.5820 0.6073 0.024 Uiso 1 1 calc R U . . .
C6 C -0.11834(15) 0.99689(10) 0.36271(8) 0.0163(3) Uani 1 1 d . . . . .
C24 C -0.1445(2) 0.65709(11) 0.11475(10) 0.0280(4) Uani 1 1 d . . . . .
H24A H -0.2308 0.6427 0.1432 0.034 Uiso 1 1 calc R U . . .
H24B H -0.0604 0.6354 0.1474 0.034 Uiso 1 1 calc R U . . .
C15 C -0.01402(17) 0.46495(10) 0.67984(9) 0.0195(3) Uani 1 1 d . . . . .
H15 H 0.0657 0.4354 0.6977 0.023 Uiso 1 1 calc R U . . .
C38 C 0.64789(19) 0.93596(11) 0.92261(10) 0.0276(4) Uani 1 1 d . . . . .
H38A H 0.5520 0.9559 0.9203 0.033 Uiso 1 1 calc R U . . .
H38B H 0.6908 0.9577 0.8744 0.033 Uiso 1 1 calc R U . . .
C10 C 0.34142(16) 0.77789(10) 0.42669(9) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.4361 0.7811 0.4113 0.023 Uiso 1 1 calc R U . . .
C36 C 0.50235(18) 0.78125(11) 0.83561(9) 0.0248(3) Uani 1 1 d . . . . .
H36A H 0.4082 0.8032 0.8334 0.030 Uiso 1 1 calc R U . . .
H36B H 0.5429 0.7984 0.7854 0.030 Uiso 1 1 calc R U . . .
C17 C -0.27026(17) 0.48362(10) 0.67735(9) 0.0214(3) Uani 1 1 d . . . . .
H17 H -0.3626 0.4644 0.6952 0.026 Uiso 1 1 calc R U . . .
C43 C 1.0374(2) 1.28334(14) 1.18927(13) 0.0481(5) Uani 1 1 d . . . . .
H43A H 1.1328 1.2651 1.1890 0.072 Uiso 1 1 calc R U . . .
H43B H 0.9977 1.2623 1.2380 0.072 Uiso 1 1 calc R U . . .
H43C H 1.0538 1.3513 1.1924 0.072 Uiso 1 1 calc R U . . .
C33 C 0.38174(16) 0.62445(10) 0.67610(9) 0.0187(3) Uani 1 1 d . . . . .
H33A H 0.3882 0.6883 0.6603 0.022 Uiso 1 1 calc R U . . .
H33B H 0.4821 0.6105 0.6792 0.022 Uiso 1 1 calc R U . . .
C5 C -0.17201(16) 1.06972(10) 0.32826(9) 0.0193(3) Uani 1 1 d . . . . .
H5 H -0.1242 1.1043 0.2900 0.023 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
Co1 O4 2.1034(10) . ?
Co1 O1 2.0491(10) . ?
Co1 O5 2.2151(10) . ?
Co1 N3 2.0950(12) . ?
Co1 N2 2.0885(12) . ?
Co1 N1 2.1031(12) . ?
O2 N7 1.2331(16) . ?
O4 N6 1.2864(15) . ?
O1 N7 1.2943(15) . ?
O3 N7 1.2346(16) . ?
O5 N6 1.2628(16) . ?
O6 N6 1.2255(16) . ?
N3 C13 1.3325(18) . ?
N3 C19 1.3821(18) . ?
N4 C7 1.3631(18) . ?
N4 C20 1.4731(17) . ?
N4 C6 1.3936(18) . ?
N2 C12 1.3443(18) . ?
N2 C8 1.3384(18) . ?
N5 C13 1.3601(18) . ?
N5 C32 1.4742(17) . ?
N5 C14 1.3928(18) . ?
N1 C7 1.3321(18) . ?
N1 C1 1.3840(18) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(2) . ?
C2 C3 1.382(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.516(2) . ?
C28 C29 1.519(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.525(2) . ?
C23 C24 1.520(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(2) . ?
C34 C33 1.528(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.525(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(2) . ?
C30 C29 1.518(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.523(2) . ?
C37 C36 1.528(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(2) . ?
C9 C10 1.385(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.5249(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.522(2) . ?
C40 C41 1.519(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.523(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(2) . ?
C25 C24 1.520(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C13 C12 1.4787(19) . ?
C7 C8 1.482(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5254(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.406(2) . ?
C4 C5 1.382(2) . ?
C12 C11 1.387(2) . ?
C19 C14 1.400(2) . ?
C19 C18 1.399(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.523(2) . ?
C1 C6 1.398(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C14 C15 1.397(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.526(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.515(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(3) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(2) . ?
C16 C17 1.409(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(2) . ?
C6 C5 1.393(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C15 H15 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C10 H10 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C17 H17 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C5 H5 0.9500 . ?

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
O4 Co1 O5 59.80(4) . . ?
O1 Co1 O4 102.31(4) . . ?
O1 Co1 O5 161.74(4) . . ?
O1 Co1 N3 92.26(4) . . ?
O1 Co1 N2 84.96(4) . . ?
O1 Co1 N1 98.56(4) . . ?
N3 Co1 O4 102.48(4) . . ?
N3 Co1 O5 88.60(4) . . ?
N3 Co1 N1 148.55(5) . . ?
N2 Co1 O4 172.66(4) . . ?
N2 Co1 O5 112.88(4) . . ?
N2 Co1 N3 75.99(5) . . ?
N2 Co1 N1 75.67(5) . . ?
N1 Co1 O4 103.88(4) . . ?
N1 Co1 O5 90.03(4) . . ?
N6 O4 Co1 94.47(7) . . ?
N7 O1 Co1 119.58(8) . . ?
N6 O5 Co1 90.00(7) . . ?
C13 N3 Co1 115.57(9) . . ?
C13 N3 C19 106.01(12) . . ?
C19 N3 Co1 138.37(10) . . ?
O5 N6 O4 115.40(11) . . ?
O6 N6 O4 121.68(12) . . ?
O6 N6 O5 122.90(12) . . ?
C7 N4 C20 129.47(12) . . ?
C7 N4 C6 106.35(11) . . ?
C6 N4 C20 122.25(12) . . ?
C12 N2 Co1 119.90(9) . . ?
C8 N2 Co1 118.69(9) . . ?
C8 N2 C12 121.32(12) . . ?
C13 N5 C32 129.26(12) . . ?
C13 N5 C14 106.68(11) . . ?
C14 N5 C32 123.91(12) . . ?
C7 N1 Co1 113.09(9) . . ?
C7 N1 C1 106.01(12) . . ?
C1 N1 Co1 136.93(9) . . ?
O2 N7 O1 118.63(11) . . ?
O2 N7 O3 123.51(12) . . ?
O3 N7 O1 117.85(12) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C3 C2 C1 117.19(14) . . ?
H28A C28 H28B 107.5 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C27 C28 C29 114.97(14) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C24 C23 C22 114.01(13) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.41(13) . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C23 C22 C21 112.42(12) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C31 C30 C29 113.52(14) . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C38 C37 C36 114.46(13) . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.17(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
C20 C21 C22 115.60(12) . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H40A C40 H40B 107.6 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C41 C40 C39 114.15(14) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C28 C27 C26 113.31(14) . . ?
H27A C27 H27B 107.7 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 113.96(13) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 C28 113.35(13) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N3 C13 N5 112.25(12) . . ?
N3 C13 C12 118.20(12) . . ?
N5 C13 C12 129.55(12) . . ?
N4 C7 C8 129.88(12) . . ?
N1 C7 N4 112.36(12) . . ?
N1 C7 C8 117.67(12) . . ?
N5 C32 H32A 109.0 . . ?
N5 C32 H32B 109.0 . . ?
N5 C32 C33 112.89(11) . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C5 C4 C3 121.78(14) . . ?
N2 C12 C13 110.19(12) . . ?
N2 C12 C11 120.82(13) . . ?
C11 C12 C13 128.98(13) . . ?
N3 C19 C14 109.11(12) . . ?
N3 C19 C18 130.03(13) . . ?
C18 C19 C14 120.86(13) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C40 C39 C38 114.66(14) . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.6 . . ?
C38 C39 H39B 108.6 . . ?
N1 C1 C2 130.21(13) . . ?
N1 C1 C6 109.00(12) . . ?
C2 C1 C6 120.79(13) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 C27 114.22(14) . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N5 C14 C19 105.95(12) . . ?
N5 C14 C15 131.89(13) . . ?
C15 C14 C19 122.15(13) . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 C34 115.57(13) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
N4 C20 C21 111.72(11) . . ?
N4 C20 H20A 109.3 . . ?
N4 C20 H20B 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 C40 114.47(15) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
N2 C8 C9 120.75(13) . . ?
N2 C8 C7 110.22(12) . . ?
C9 C8 C7 128.95(13) . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C41 C42 C43 114.04(17) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C2 C3 C4 121.51(14) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C12 C11 H11 120.9 . . ?
C10 C11 C12 118.15(13) . . ?
C10 C11 H11 120.9 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.44(14) . . ?
C17 C16 H16 118.8 . . ?
C19 C18 H18 121.3 . . ?
C17 C18 C19 117.40(14) . . ?
C17 C18 H18 121.3 . . ?
N4 C6 C1 106.28(12) . . ?
C5 C6 N4 131.49(13) . . ?
C5 C6 C1 122.23(13) . . ?
C23 C24 C25 113.53(13) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.12(14) . . ?
C16 C15 H15 121.9 . . ?
C37 C38 C39 113.06(13) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C9 C10 C11 120.73(13) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 C37 112.02(13) . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.02(14) . . ?
C18 C17 H17 119.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 C34 113.19(12) . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C4 C5 C6 116.49(14) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?

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 O4 N6 O5 -5.76(12) . . . . ?
Co1 O4 N6 O6 172.73(11) . . . . ?
Co1 O1 N7 O2 13.37(16) . . . . ?
Co1 O1 N7 O3 -167.13(9) . . . . ?
Co1 O5 N6 O4 5.45(11) . . . . ?
Co1 O5 N6 O6 -173.02(12) . . . . ?
Co1 N3 C13 N5 177.65(8) . . . . ?
Co1 N3 C13 C12 -2.93(15) . . . . ?
Co1 N3 C19 C14 -176.74(10) . . . . ?
Co1 N3 C19 C18 3.3(2) . . . . ?
Co1 N2 C12 C13 -3.77(14) . . . . ?
Co1 N2 C12 C11 175.32(10) . . . . ?
Co1 N2 C8 C9 -174.23(10) . . . . ?
Co1 N2 C8 C7 8.76(14) . . . . ?
Co1 N1 C7 N4 161.47(9) . . . . ?
Co1 N1 C7 C8 -21.56(15) . . . . ?
Co1 N1 C1 C2 25.4(2) . . . . ?
Co1 N1 C1 C6 -154.89(11) . . . . ?
N3 C13 C12 N2 4.31(17) . . . . ?
N3 C13 C12 C11 -174.68(13) . . . . ?
N3 C19 C14 N5 -0.50(15) . . . . ?
N3 C19 C14 C15 178.85(12) . . . . ?
N3 C19 C18 C17 -178.85(14) . . . . ?
N4 C7 C8 N2 -174.78(13) . . . . ?
N4 C7 C8 C9 8.5(2) . . . . ?
N4 C6 C5 C4 -179.58(13) . . . . ?
N2 C12 C11 C10 -1.0(2) . . . . ?
N5 C13 C12 N2 -176.39(13) . . . . ?
N5 C13 C12 C11 4.6(2) . . . . ?
N5 C32 C33 C34 65.10(16) . . . . ?
N5 C14 C15 C16 179.50(14) . . . . ?
N1 C7 C8 N2 8.87(17) . . . . ?
N1 C7 C8 C9 -167.83(13) . . . . ?
N1 C1 C6 N4 0.29(15) . . . . ?
N1 C1 C6 C5 -178.93(12) . . . . ?
C2 C1 C6 N4 -179.92(12) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C28 C27 C26 C25 -170.91(16) . . . . ?
C23 C22 C21 C20 -171.48(13) . . . . ?
C34 C35 C36 C37 172.83(14) . . . . ?
C22 C23 C24 C25 -171.75(14) . . . . ?
C22 C21 C20 N4 -58.57(17) . . . . ?
C31 C30 C29 C28 -171.82(14) . . . . ?
C40 C39 C38 C37 -177.60(15) . . . . ?
C40 C41 C42 C43 -179.50(16) . . . . ?
C27 C28 C29 C30 -171.59(15) . . . . ?
C29 C28 C27 C26 -167.72(15) . . . . ?
C13 N3 C19 C14 0.51(15) . . . . ?
C13 N3 C19 C18 -179.46(14) . . . . ?
C13 N5 C32 C33 77.94(17) . . . . ?
C13 N5 C14 C19 0.29(14) . . . . ?
C13 N5 C14 C15 -178.97(14) . . . . ?
C13 C12 C11 C10 177.85(13) . . . . ?
C7 N4 C20 C21 83.58(17) . . . . ?
C7 N4 C6 C1 -0.32(14) . . . . ?
C7 N4 C6 C5 178.80(14) . . . . ?
C7 N1 C1 C2 -179.91(14) . . . . ?
C7 N1 C1 C6 -0.14(15) . . . . ?
C32 N5 C13 N3 -175.55(12) . . . . ?
C32 N5 C13 C12 5.1(2) . . . . ?
C32 N5 C14 C19 176.16(12) . . . . ?
C32 N5 C14 C15 -3.1(2) . . . . ?
C12 N2 C8 C9 2.2(2) . . . . ?
C12 N2 C8 C7 -174.84(11) . . . . ?
C12 C11 C10 C9 2.0(2) . . . . ?
C19 N3 C13 N5 -0.33(15) . . . . ?
C19 N3 C13 C12 179.09(11) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
C19 C18 C17 C16 -0.4(2) . . . . ?
C39 C40 C41 C42 -179.09(15) . . . . ?
C1 N1 C7 N4 -0.07(15) . . . . ?
C1 N1 C7 C8 176.91(11) . . . . ?
C1 C2 C3 C4 -0.6(2) . . . . ?
C1 C6 C5 C4 -0.6(2) . . . . ?
C26 C25 C24 C23 -170.49(15) . . . . ?
C14 N5 C13 N3 0.02(15) . . . . ?
C14 N5 C13 C12 -179.32(13) . . . . ?
C14 N5 C32 C33 -96.94(15) . . . . ?
C14 C19 C18 C17 1.2(2) . . . . ?
C35 C34 C33 C32 168.55(13) . . . . ?
C20 N4 C7 N1 -163.88(12) . . . . ?
C20 N4 C7 C8 19.6(2) . . . . ?
C20 N4 C6 C1 165.23(12) . . . . ?
C20 N4 C6 C5 -15.6(2) . . . . ?
C41 C40 C39 C38 -178.71(15) . . . . ?
C8 N2 C12 C13 179.88(12) . . . . ?
C8 N2 C12 C11 -1.03(19) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C3 C2 C1 N1 179.51(13) . . . . ?
C3 C2 C1 C6 -0.2(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C18 C19 C14 N5 179.48(12) . . . . ?
C18 C19 C14 C15 -1.2(2) . . . . ?
C6 N4 C7 N1 0.25(15) . . . . ?
C6 N4 C7 C8 -176.26(13) . . . . ?
C6 N4 C20 C21 -78.35(16) . . . . ?
C24 C23 C22 C21 -174.17(14) . . . . ?
C24 C25 C26 C27 -170.37(15) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C38 C37 C36 C35 -176.34(14) . . . . ?
C10 C9 C8 N2 -1.2(2) . . . . ?
C10 C9 C8 C7 175.23(13) . . . . ?
C36 C37 C38 C39 177.46(14) . . . . ?
C17 C16 C15 C14 0.4(2) . . . . ?
C33 C34 C35 C36 69.64(18) . . . . ?
C5 C4 C3 C2 0.9(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_2ht
_database_code_depnum_ccdc_archive 'CCDC 2255670'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Faculty of Science, Palacky University in Olomouc
Czech Republic
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H61 Co N7 O6'
_chemical_formula_sum            'C43 H61 Co N7 O6'
_chemical_formula_weight         830.91
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.40245(14)
_cell_length_b                   15.00841(17)
_cell_length_c                   16.50955(17)
_cell_angle_alpha                96.8096(9)
_cell_angle_beta                 99.3844(11)
_cell_angle_gamma                101.2737(11)
_cell_volume                     2226.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.244
_cell_measurement_theta_min      2.768
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.518
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22820
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.282
_diffrn_reflns_theta_min         2.746
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xtalab Synergi-I'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7147
_reflns_number_total             8092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+0.3005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31A) = Uanis(C31)
Uanis(O2) = Uanis(O2A)
Uanis(C30A) = Uanis(C30)
4. Others
 Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C30A)=
 Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C29(H29C,H29D), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B),
  C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C30A(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C43(H43A,H43B,H43C), C31A(H31D,H31E,H31F)
;
_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 -0.15023(3) 0.75229(2) 0.49306(2) 0.05193(12) Uani 1 1 d . . . . .
O1 O -0.2148(4) 0.6619(2) 0.3834(2) 0.0730(8) Uani 0.846(4) 1 d . U P A 1
O1A O -0.220(2) 0.7013(14) 0.3707(15) 0.088(5) Uani 0.154(4) 1 d . U P A 2
O2 O -0.3907(3) 0.7283(2) 0.34662(18) 0.1161(11) Uani 0.846(4) 1 d . U P A 1
O2A O -0.3939(19) 0.6287(13) 0.4146(10) 0.1161(11) Uani 0.154(4) 1 d . U P A 2
O3 O -0.3829(3) 0.60147(17) 0.27682(15) 0.1103(8) Uani 1 1 d . . . . .
O4 O -0.35129(18) 0.75167(15) 0.53408(13) 0.0798(5) Uani 1 1 d . . . . .
O5 O -0.1547(2) 0.82788(13) 0.61620(12) 0.0754(5) Uani 1 1 d . . . . .
O6 O -0.3674(3) 0.8368(2) 0.64744(17) 0.1161(8) Uani 1 1 d . . . . .
N1 N -0.10807(19) 0.87798(12) 0.44585(11) 0.0547(4) Uani 1 1 d . . . . .
N2 N 0.06614(18) 0.76675(12) 0.46991(11) 0.0512(4) Uani 1 1 d . . . . .
N3 N -0.0649(2) 0.65279(13) 0.55325(12) 0.0586(4) Uani 1 1 d . . . . .
N4 N 0.0003(2) 0.95018(12) 0.35397(12) 0.0573(4) Uani 1 1 d . . . . .
N5 N 0.12022(19) 0.58481(12) 0.59070(11) 0.0559(4) Uani 1 1 d . . . . .
N6 N -0.2934(2) 0.80646(16) 0.60112(15) 0.0721(5) Uani 1 1 d . . . . .
N7 N -0.3332(2) 0.66144(16) 0.33621(15) 0.0740(6) Uani 1 1 d . . . . .
C1 C -0.1893(2) 0.94045(15) 0.42027(14) 0.0559(5) Uani 1 1 d . . . . .
C2 C -0.3165(3) 0.96087(17) 0.44284(17) 0.0668(6) Uani 1 1 d . . . . .
H2 H -0.3616 0.9307 0.4811 0.080 Uiso 1 1 calc R U . . .
C3 C -0.3732(3) 1.02738(18) 0.40658(19) 0.0766(7) Uani 1 1 d . . . . .
H3 H -0.4592 1.0417 0.4201 0.092 Uiso 1 1 calc R U . . .
C4 C -0.3050(3) 1.07402(19) 0.34992(19) 0.0797(7) Uani 1 1 d . . . . .
H4 H -0.3460 1.1191 0.3271 0.096 Uiso 1 1 calc R U . . .
C5 C -0.1782(3) 1.05482(17) 0.32698(17) 0.0731(6) Uani 1 1 d . . . . .
H5 H -0.1323 1.0861 0.2896 0.088 Uiso 1 1 calc R U . . .
C6 C -0.1228(3) 0.98639(15) 0.36261(14) 0.0581(5) Uani 1 1 d . . . . .
C7 C 0.0029(2) 0.88578(14) 0.40502(13) 0.0535(5) Uani 1 1 d . . . . .
C8 C 0.1126(2) 0.82874(14) 0.42281(13) 0.0535(5) Uani 1 1 d . . . . .
C9 C 0.2506(3) 0.83590(18) 0.40148(16) 0.0673(6) Uani 1 1 d . . . . .
H9 H 0.2837 0.8789 0.3687 0.081 Uiso 1 1 calc R U . . .
C10 C 0.3379(3) 0.77778(19) 0.42988(17) 0.0701(6) Uani 1 1 d . . . . .
H10 H 0.4298 0.7806 0.4151 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2902(3) 0.71580(18) 0.47979(16) 0.0661(6) Uani 1 1 d . . . . .
H11 H 0.3499 0.6778 0.5003 0.079 Uiso 1 1 calc R U . . .
C12 C 0.1512(2) 0.71116(15) 0.49890(13) 0.0531(5) Uani 1 1 d . . . . .
C13 C 0.0733(2) 0.64938(14) 0.54862(13) 0.0531(5) Uani 1 1 d . . . . .
C14 C 0.0032(3) 0.54384(15) 0.62448(14) 0.0581(5) Uani 1 1 d . . . . .
C15 C -0.0113(3) 0.47449(17) 0.67378(17) 0.0724(6) Uani 1 1 d . . . . .
H15 H 0.0658 0.4461 0.6901 0.087 Uiso 1 1 calc R U . . .
C16 C -0.1452(4) 0.45056(19) 0.69670(19) 0.0823(8) Uani 1 1 d . . . . .
H16 H -0.1592 0.4045 0.7295 0.099 Uiso 1 1 calc R U . . .
C17 C -0.2621(3) 0.4929(2) 0.67263(19) 0.0812(7) Uani 1 1 d . . . . .
H17 H -0.3513 0.4746 0.6898 0.097 Uiso 1 1 calc R U . . .
C18 C -0.2469(3) 0.56088(19) 0.62416(18) 0.0729(6) Uani 1 1 d . . . . .
H18 H -0.3247 0.5886 0.6075 0.087 Uiso 1 1 calc R U . . .
C19 C -0.1119(3) 0.58690(15) 0.60078(14) 0.0588(5) Uani 1 1 d . . . . .
C20 C 0.0804(3) 0.96577(17) 0.28551(16) 0.0705(6) Uani 1 1 d . . . . .
H20A H 0.1778 0.9529 0.2997 0.085 Uiso 1 1 calc R U . . .
H20B H 0.0929 1.0298 0.2781 0.085 Uiso 1 1 calc R U . . .
C21 C -0.0013(5) 0.9055(2) 0.2052(2) 0.1029(11) Uani 1 1 d . . . . .
H21A H -0.0932 0.9247 0.1891 0.123 Uiso 1 1 calc R U . . .
H21B H 0.0571 0.9183 0.1629 0.123 Uiso 1 1 calc R U . . .
C22 C -0.0368(5) 0.8066(2) 0.2031(2) 0.1054(11) Uani 1 1 d . . . . .
H22A H -0.1038 0.7926 0.2409 0.127 Uiso 1 1 calc R U . . .
H22B H 0.0533 0.7874 0.2237 0.127 Uiso 1 1 calc R U . . .
C23 C -0.1057(5) 0.7502(2) 0.1190(2) 0.1099(12) Uani 1 1 d . . . . .
H23A H -0.1964 0.7688 0.0986 0.132 Uiso 1 1 calc R U . . .
H23B H -0.0392 0.7648 0.0809 0.132 Uiso 1 1 calc R U . . .
C24 C -0.1398(6) 0.6497(3) 0.1170(3) 0.1266(14) Uani 1 1 d . . . . .
H24A H -0.2126 0.6343 0.1514 0.152 Uiso 1 1 calc R U . . .
H24B H -0.0509 0.6314 0.1412 0.152 Uiso 1 1 calc R U . . .
C25 C -0.1983(7) 0.5944(3) 0.0303(3) 0.1399(17) Uani 1 1 d . . . . .
H25A H -0.2839 0.6156 0.0055 0.168 Uiso 1 1 calc R U . . .
H25B H -0.1232 0.6087 -0.0030 0.168 Uiso 1 1 calc R U . . .
C26 C -0.2395(8) 0.4964(4) 0.0238(4) 0.168(2) Uani 1 1 d . . . . .
H26A H -0.3192 0.4820 0.0540 0.201 Uiso 1 1 calc R U . . .
H26B H -0.1560 0.4757 0.0520 0.201 Uiso 1 1 calc R U . . .
C27 C -0.2882(7) 0.4408(4) -0.0621(3) 0.156(2) Uani 1 1 d . . . . .
H27A H -0.3680 0.4642 -0.0912 0.187 Uiso 1 1 calc R U . . .
H27B H -0.2064 0.4531 -0.0912 0.187 Uiso 1 1 calc R U . . .
C28 C -0.3366(9) 0.3435(5) -0.0702(4) 0.196(3) Uani 1 1 d . . . . .
H28A H -0.2593 0.3219 -0.0369 0.235 Uiso 1 1 calc R U . . .
H28B H -0.4219 0.3324 -0.0437 0.235 Uiso 1 1 calc R U . . .
C29 C -0.3743(8) 0.2870(4) -0.1453(4) 0.168(2) Uani 1 1 d D . . . .
H29A H -0.2850 0.2845 -0.1669 0.201 Uiso 0.666(8) 1 calc R U P B 1
H29B H -0.4365 0.3140 -0.1837 0.201 Uiso 0.666(8) 1 calc R U P B 1
H29C H -0.3092 0.3185 -0.1778 0.201 Uiso 0.334(8) 1 calc R U P B 2
H29D H -0.4714 0.2965 -0.1673 0.201 Uiso 0.334(8) 1 calc R U P B 2
C30 C -0.4516(15) 0.1932(7) -0.1433(6) 0.171(4) Uani 0.666(8) 1 d D . P B 1
H30A H -0.3996 0.1703 -0.0972 0.205 Uiso 0.666(8) 1 calc R U P B 1
H30B H -0.5499 0.1944 -0.1329 0.205 Uiso 0.666(8) 1 calc R U P B 1
C31 C -0.4644(13) 0.1318(7) -0.2163(6) 0.170(3) Uani 0.666(8) 1 d D . P B 1
H31A H -0.5300 0.1476 -0.2606 0.255 Uiso 0.666(8) 1 calc R U P B 1
H31B H -0.5031 0.0703 -0.2076 0.255 Uiso 0.666(8) 1 calc R U P B 1
H31C H -0.3689 0.1353 -0.2309 0.255 Uiso 0.666(8) 1 calc R U P B 1
C32 C 0.2672(3) 0.56306(18) 0.60574(17) 0.0693(6) Uani 1 1 d . . . . .
H32A H 0.3053 0.5623 0.5546 0.083 Uiso 1 1 calc R U . . .
H32B H 0.2573 0.5018 0.6206 0.083 Uiso 1 1 calc R U . . .
C33 C 0.3769(3) 0.6295(2) 0.6730(2) 0.0893(8) Uani 1 1 d . . . . .
H33A H 0.4733 0.6148 0.6748 0.107 Uiso 1 1 calc R U . . .
H33B H 0.3841 0.6911 0.6593 0.107 Uiso 1 1 calc R U . . .
C34 C 0.3387(5) 0.6284(3) 0.7551(2) 0.1155(12) Uani 1 1 d . . . . .
H34A H 0.3094 0.5650 0.7635 0.139 Uiso 1 1 calc R U . . .
H34B H 0.2545 0.6564 0.7571 0.139 Uiso 1 1 calc R U . . .
C35 C 0.4697(7) 0.6808(3) 0.8287(3) 0.1408(18) Uani 1 1 d . . . . .
H35A H 0.4443 0.6658 0.8808 0.169 Uiso 1 1 calc R U . . .
H35B H 0.5577 0.6584 0.8221 0.169 Uiso 1 1 calc R U . . .
C36 C 0.5040(5) 0.7813(3) 0.8337(2) 0.1144(12) Uani 1 1 d . . . . .
H36A H 0.4130 0.8030 0.8313 0.137 Uiso 1 1 calc R U . . .
H36B H 0.5453 0.7970 0.7857 0.137 Uiso 1 1 calc R U . . .
C37 C 0.6139(5) 0.8315(3) 0.9135(2) 0.1197(13) Uani 1 1 d . . . . .
H37A H 0.5720 0.8143 0.9608 0.144 Uiso 1 1 calc R U . . .
H37B H 0.7038 0.8087 0.9152 0.144 Uiso 1 1 calc R U . . .
C38 C 0.6543(5) 0.9322(3) 0.9240(2) 0.1208(13) Uani 1 1 d . . . . .
H38A H 0.5641 0.9551 0.9190 0.145 Uiso 1 1 calc R U . . .
H38B H 0.7021 0.9496 0.8787 0.145 Uiso 1 1 calc R U . . .
C39 C 0.7546(5) 0.9799(3) 1.0048(2) 0.1193(13) Uani 1 1 d . . . . .
H39A H 0.7065 0.9617 1.0498 0.143 Uiso 1 1 calc R U . . .
H39B H 0.8443 0.9565 1.0094 0.143 Uiso 1 1 calc R U . . .
C40 C 0.7971(6) 1.0803(3) 1.0180(3) 0.1237(13) Uani 1 1 d . . . . .
H40A H 0.7074 1.1037 1.0125 0.148 Uiso 1 1 calc R U . . .
H40B H 0.8468 1.0985 0.9735 0.148 Uiso 1 1 calc R U . . .
C41 C 0.8942(6) 1.1268(3) 1.0985(2) 0.1201(13) Uani 1 1 d . . . . .
H41A H 0.8445 1.1084 1.1428 0.144 Uiso 1 1 calc R U . . .
H41B H 0.9838 1.1032 1.1039 0.144 Uiso 1 1 calc R U . . .
C42 C 0.9372(7) 1.2267(3) 1.1123(3) 0.1467(18) Uani 1 1 d . . . . .
H42A H 0.8477 1.2502 1.1061 0.176 Uiso 1 1 calc R U . . .
H42B H 0.9881 1.2451 1.0683 0.176 Uiso 1 1 calc R U . . .
C43 C 1.0311(7) 1.2724(4) 1.1918(3) 0.167(2) Uani 1 1 d . . . . .
H43A H 1.0567 1.3374 1.1912 0.251 Uiso 1 1 calc R U . . .
H43B H 1.1195 1.2489 1.2001 0.251 Uiso 1 1 calc R U . . .
H43C H 0.9787 1.2608 1.2360 0.251 Uiso 1 1 calc R U . . .
C31A C -0.535(2) 0.1436(15) -0.1816(15) 0.170(3) Uani 0.334(8) 1 d D . P B 2
H31D H -0.5519 0.0813 -0.2091 0.255 Uiso 0.334(8) 1 calc R U P B 2
H31E H -0.5988 0.1757 -0.2121 0.255 Uiso 0.334(8) 1 calc R U P B 2
H31F H -0.5539 0.1438 -0.1263 0.255 Uiso 0.334(8) 1 calc R U P B 2
C30A C -0.386(2) 0.1876(11) -0.1779(15) 0.171(4) Uani 0.334(8) 1 d D . P B 2
H30C H -0.3614 0.1811 -0.2327 0.205 Uiso 0.334(8) 1 calc R U P B 2
H30D H -0.3204 0.1613 -0.1411 0.205 Uiso 0.334(8) 1 calc R U P B 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
Co1 O1 2.055(4) . ?
Co1 O1A 2.03(2) . ?
Co1 O4 2.1082(17) . ?
Co1 O5 2.2185(18) . ?
Co1 N1 2.1167(18) . ?
Co1 N2 2.1054(17) . ?
Co1 N3 2.1028(18) . ?
O1 N7 1.249(4) . ?
O1A N7 1.136(19) . ?
O2 N7 1.238(3) . ?
O2A N7 1.59(2) . ?
O3 N7 1.211(3) . ?
O4 N6 1.269(3) . ?
O5 N6 1.256(3) . ?
O6 N6 1.221(3) . ?
N1 C1 1.382(3) . ?
N1 C7 1.326(3) . ?
N2 C8 1.336(3) . ?
N2 C12 1.340(3) . ?
N3 C13 1.324(3) . ?
N3 C19 1.384(3) . ?
N4 C6 1.391(3) . ?
N4 C7 1.357(3) . ?
N4 C20 1.473(3) . ?
N5 C13 1.358(3) . ?
N5 C14 1.385(3) . ?
N5 C32 1.470(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.398(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C7 C8 1.479(3) . ?
C8 C9 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(3) . ?
C12 C13 1.477(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.508(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.451(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.508(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.475(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.525(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.431(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.425(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.368(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30 1.460(10) . ?
C29 C30A 1.499(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.401(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.501(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.459(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.587(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.469(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.545(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.467(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.510(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.462(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.490(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.455(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.464(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C31A C30A 1.408(17) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 102.71(12) . . ?
O1 Co1 O5 161.02(12) . . ?
O1 Co1 N1 99.80(11) . . ?
O1 Co1 N2 86.34(12) . . ?
O1 Co1 N3 90.66(10) . . ?
O1A Co1 O4 102.2(6) . . ?
O1A Co1 O5 157.5(6) . . ?
O1A Co1 N1 81.9(6) . . ?
O1A Co1 N2 86.6(6) . . ?
O1A Co1 N3 108.6(6) . . ?
O4 Co1 O5 59.01(7) . . ?
O4 Co1 N1 103.39(7) . . ?
N1 Co1 O5 90.24(7) . . ?
N2 Co1 O4 170.94(7) . . ?
N2 Co1 O5 111.93(7) . . ?
N2 Co1 N1 75.24(7) . . ?
N3 Co1 O4 103.60(8) . . ?
N3 Co1 O5 89.16(7) . . ?
N3 Co1 N1 148.04(7) . . ?
N3 Co1 N2 75.40(7) . . ?
N7 O1 Co1 119.6(2) . . ?
N7 O1A Co1 129.4(17) . . ?
N6 O4 Co1 95.02(13) . . ?
N6 O5 Co1 90.25(14) . . ?
C1 N1 Co1 136.31(15) . . ?
C7 N1 Co1 113.16(14) . . ?
C7 N1 C1 106.10(18) . . ?
C8 N2 Co1 118.59(14) . . ?
C8 N2 C12 121.54(18) . . ?
C12 N2 Co1 119.78(14) . . ?
C13 N3 Co1 116.03(15) . . ?
C13 N3 C19 106.25(18) . . ?
C19 N3 Co1 137.70(15) . . ?
C6 N4 C20 122.3(2) . . ?
C7 N4 C6 106.44(18) . . ?
C7 N4 C20 129.47(19) . . ?
C13 N5 C14 106.75(17) . . ?
C13 N5 C32 129.5(2) . . ?
C14 N5 C32 123.61(19) . . ?
O5 N6 O4 115.35(19) . . ?
O6 N6 O4 122.3(3) . . ?
O6 N6 O5 122.3(3) . . ?
O1A N7 O2A 97.3(14) . . ?
O1A N7 O3 137.1(13) . . ?
O2 N7 O1 118.4(3) . . ?
O3 N7 O1 120.7(3) . . ?
O3 N7 O2 120.5(3) . . ?
O3 N7 O2A 108.7(7) . . ?
N1 C1 C2 130.6(2) . . ?
N1 C1 C6 108.82(19) . . ?
C2 C1 C6 120.6(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.5(3) . . ?
C6 C5 H5 121.7 . . ?
N4 C6 C1 106.13(19) . . ?
C5 C6 N4 131.8(2) . . ?
C5 C6 C1 122.0(2) . . ?
N1 C7 N4 112.51(18) . . ?
N1 C7 C8 117.97(19) . . ?
N4 C7 C8 129.46(19) . . ?
N2 C8 C7 110.46(17) . . ?
N2 C8 C9 120.3(2) . . ?
C9 C8 C7 129.2(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(2) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 120.5(2) . . ?
N2 C12 C13 110.43(17) . . ?
C11 C12 C13 129.0(2) . . ?
N3 C13 N5 112.02(19) . . ?
N3 C13 C12 118.23(18) . . ?
N5 C13 C12 129.73(18) . . ?
N5 C14 C15 131.9(2) . . ?
N5 C14 C19 106.29(19) . . ?
C19 C14 C15 121.8(2) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.3(3) . . ?
C16 C15 H15 121.9 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.8(3) . . ?
C19 C18 H18 121.1 . . ?
N3 C19 C14 108.7(2) . . ?
N3 C19 C18 130.5(2) . . ?
C18 C19 C14 120.8(2) . . ?
N4 C20 H20A 109.3 . . ?
N4 C20 H20B 109.3 . . ?
N4 C20 C21 111.5(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 107.6 . . ?
C20 C21 H21B 107.6 . . ?
H21A C21 H21B 107.1 . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 H21A 107.6 . . ?
C22 C21 H21B 107.6 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 115.8(3) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.6(3) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C23 C24 C25 114.3(4) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 C24 117.5(5) . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 107.9 . . ?
C25 C26 H26B 107.9 . . ?
C25 C26 C27 117.8(5) . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
C26 C27 H27A 107.6 . . ?
C26 C27 H27B 107.6 . . ?
H27A C27 H27B 107.0 . . ?
C28 C27 C26 118.9(6) . . ?
C28 C27 H27A 107.6 . . ?
C28 C27 H27B 107.6 . . ?
C27 C28 H28A 106.6 . . ?
C27 C28 H28B 106.6 . . ?
H28A C28 H28B 106.5 . . ?
C29 C28 C27 123.0(6) . . ?
C29 C28 H28A 106.6 . . ?
C29 C28 H28B 106.6 . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C28 C29 H29C 102.6 . . ?
C28 C29 H29D 102.6 . . ?
C28 C29 C30 115.0(7) . . ?
C28 C29 C30A 138.0(11) . . ?
H29A C29 H29B 107.5 . . ?
H29C C29 H29D 105.0 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C30A C29 H29C 102.6 . . ?
C30A C29 H29D 102.6 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.3(9) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
N5 C32 C33 113.9(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.4(3) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.5(4) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 C34 114.5(4) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.4(4) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.0 . . ?
C36 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 C36 117.2(4) . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C37 C38 H38A 108.2 . . ?
C37 C38 H38B 108.2 . . ?
C37 C38 C39 116.2(4) . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 H38A 108.2 . . ?
C39 C38 H38B 108.2 . . ?
C38 C39 H39A 107.8 . . ?
C38 C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
C40 C39 C38 118.0(4) . . ?
C40 C39 H39A 107.8 . . ?
C40 C39 H39B 107.8 . . ?
C39 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
C39 C40 C41 117.6(4) . . ?
H40A C40 H40B 107.2 . . ?
C41 C40 H40A 107.9 . . ?
C41 C40 H40B 107.9 . . ?
C40 C41 H41A 107.8 . . ?
C40 C41 H41B 107.8 . . ?
H41A C41 H41B 107.1 . . ?
C42 C41 C40 118.0(4) . . ?
C42 C41 H41A 107.8 . . ?
C42 C41 H41B 107.8 . . ?
C41 C42 H42A 107.8 . . ?
C41 C42 H42B 107.8 . . ?
C41 C42 C43 118.0(5) . . ?
H42A C42 H42B 107.1 . . ?
C43 C42 H42A 107.8 . . ?
C43 C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
C29 C30A H30C 110.5 . . ?
C29 C30A H30D 110.5 . . ?
C31A C30A C29 106.0(16) . . ?
C31A C30A H30C 110.5 . . ?
C31A C30A H30D 110.5 . . ?
H30C C30A H30D 108.7 . . ?

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
Co1 O1 N7 O2 16.6(5) . . . . ?
Co1 O1 N7 O3 -170.5(2) . . . . ?
Co1 O1A N7 O2A -19.6(19) . . . . ?
Co1 O1A N7 O3 -147.4(11) . . . . ?
Co1 O4 N6 O5 -6.1(2) . . . . ?
Co1 O4 N6 O6 173.4(2) . . . . ?
Co1 O5 N6 O4 5.7(2) . . . . ?
Co1 O5 N6 O6 -173.7(2) . . . . ?
Co1 N1 C1 C2 26.3(4) . . . . ?
Co1 N1 C1 C6 -153.66(17) . . . . ?
Co1 N1 C7 N4 160.64(14) . . . . ?
Co1 N1 C7 C8 -21.9(2) . . . . ?
Co1 N2 C8 C7 7.9(2) . . . . ?
Co1 N2 C8 C9 -175.58(17) . . . . ?
Co1 N2 C12 C11 175.87(17) . . . . ?
Co1 N2 C12 C13 -3.1(2) . . . . ?
Co1 N3 C13 N5 178.58(13) . . . . ?
Co1 N3 C13 C12 -3.1(3) . . . . ?
Co1 N3 C19 C14 -178.25(17) . . . . ?
Co1 N3 C19 C18 2.6(4) . . . . ?
N1 C1 C2 C3 179.9(2) . . . . ?
N1 C1 C6 N4 0.1(2) . . . . ?
N1 C1 C6 C5 -178.7(2) . . . . ?
N1 C7 C8 N2 9.7(3) . . . . ?
N1 C7 C8 C9 -166.5(2) . . . . ?
N2 C8 C9 C10 0.1(4) . . . . ?
N2 C12 C13 N3 4.0(3) . . . . ?
N2 C12 C13 N5 -178.0(2) . . . . ?
N4 C7 C8 N2 -173.4(2) . . . . ?
N4 C7 C8 C9 10.5(4) . . . . ?
N4 C20 C21 C22 -56.9(4) . . . . ?
N5 C14 C15 C16 179.8(2) . . . . ?
N5 C14 C19 N3 0.1(2) . . . . ?
N5 C14 C19 C18 179.4(2) . . . . ?
N5 C32 C33 C34 65.2(4) . . . . ?
C1 N1 C7 N4 0.2(2) . . . . ?
C1 N1 C7 C8 177.71(18) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C1 C6 N4 -180.0(2) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N4 -179.9(2) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C6 N4 C7 N1 -0.2(2) . . . . ?
C6 N4 C7 C8 -177.3(2) . . . . ?
C6 N4 C20 C21 -77.3(3) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C7 N1 C1 C2 179.8(2) . . . . ?
C7 N1 C1 C6 -0.2(2) . . . . ?
C7 N4 C6 C1 0.1(2) . . . . ?
C7 N4 C6 C5 178.7(3) . . . . ?
C7 N4 C20 C21 85.2(3) . . . . ?
C7 C8 C9 C10 175.9(2) . . . . ?
C8 N2 C12 C11 -0.8(3) . . . . ?
C8 N2 C12 C13 -179.75(18) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
C10 C11 C12 N2 -0.7(3) . . . . ?
C10 C11 C12 C13 178.1(2) . . . . ?
C11 C12 C13 N3 -174.8(2) . . . . ?
C11 C12 C13 N5 3.1(4) . . . . ?
C12 N2 C8 C7 -175.44(18) . . . . ?
C12 N2 C8 C9 1.1(3) . . . . ?
C13 N3 C19 C14 0.0(3) . . . . ?
C13 N3 C19 C18 -179.2(3) . . . . ?
C13 N5 C14 C15 -179.4(2) . . . . ?
C13 N5 C14 C19 -0.2(2) . . . . ?
C13 N5 C32 C33 77.7(3) . . . . ?
C14 N5 C13 N3 0.2(2) . . . . ?
C14 N5 C13 C12 -177.9(2) . . . . ?
C14 N5 C32 C33 -97.4(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C14 C19 N3 179.4(2) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 N3 -179.6(3) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C19 N3 C13 N5 -0.1(2) . . . . ?
C19 N3 C13 C12 178.22(18) . . . . ?
C19 C14 C15 C16 0.7(4) . . . . ?
C20 N4 C6 C1 166.1(2) . . . . ?
C20 N4 C6 C5 -15.3(4) . . . . ?
C20 N4 C7 N1 -164.8(2) . . . . ?
C20 N4 C7 C8 18.1(4) . . . . ?
C20 C21 C22 C23 -174.5(3) . . . . ?
C21 C22 C23 C24 179.3(4) . . . . ?
C22 C23 C24 C25 -175.5(4) . . . . ?
C23 C24 C25 C26 -177.5(5) . . . . ?
C24 C25 C26 C27 -176.2(5) . . . . ?
C25 C26 C27 C28 -177.0(7) . . . . ?
C26 C27 C28 C29 -176.0(7) . . . . ?
C27 C28 C29 C30 -167.0(9) . . . . ?
C27 C28 C29 C30A 157.8(13) . . . . ?
C28 C29 C30 C31 -168.4(10) . . . . ?
C28 C29 C30A C31A 93(2) . . . . ?
C32 N5 C13 N3 -175.6(2) . . . . ?
C32 N5 C13 C12 6.4(4) . . . . ?
C32 N5 C14 C15 -3.3(4) . . . . ?
C32 N5 C14 C19 175.9(2) . . . . ?
C32 C33 C34 C35 167.0(3) . . . . ?
C33 C34 C35 C36 70.8(6) . . . . ?
C34 C35 C36 C37 170.7(4) . . . . ?
C35 C36 C37 C38 -179.7(4) . . . . ?
C36 C37 C38 C39 176.5(4) . . . . ?
C37 C38 C39 C40 -179.8(4) . . . . ?
C38 C39 C40 C41 179.0(4) . . . . ?
C39 C40 C41 C42 -180.0(5) . . . . ?
C40 C41 C42 C43 179.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
