# 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_me2tpa100k
_database_code_depnum_ccdc_archive 'CCDC 2158906'
loop_
_audit_author_name
_audit_author_address
'Yumeng Zhao '
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Me2tpa
_chemical_formula_moiety         'C64 H66 Co2 N8 O4, 2(C4 Co O4), 2(C H Cl3)'
_chemical_formula_sum            'C74 H68 Cl6 Co4 N8 O12'
_chemical_formula_weight         1709.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8002(5)
_cell_length_b                   12.6052(7)
_cell_length_c                   16.1129(8)
_cell_angle_alpha                103.951(4)
_cell_angle_beta                 97.024(4)
_cell_angle_gamma                106.222(4)
_cell_volume                     2186.65(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11157
_cell_measurement_temperature    103.66(10)
_cell_measurement_theta_max      29.8790
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             874
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40242
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.668
_diffrn_reflns_theta_min         3.517
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103.66(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  27.00   0.50   38.95    --    0.10 -82.00-180.00  130
  2  ω     -8.00  72.00   0.50   38.95    --    0.10  38.00-150.00  160
  3  ω    -11.00  82.00   0.50   38.95    --    0.10  19.00 150.00  186
  4  ω    -43.00 -16.00   0.50   38.95    --    0.10 -77.00 150.00   54
  5  ω     -6.00  83.00   0.50   38.95    --    0.10  57.00 -30.00  178
  6  ω    -22.00  39.00   0.50   38.95    --    0.10  57.00 -60.00  122
  7  ω     48.00  90.00   0.50   38.95    --    0.10  19.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228768000
_diffrn_orient_matrix_UB_12      -0.0587148000
_diffrn_orient_matrix_UB_13      -0.0008970000
_diffrn_orient_matrix_UB_21      0.0082992000
_diffrn_orient_matrix_UB_22      0.0168718000
_diffrn_orient_matrix_UB_23      0.0461970000
_diffrn_orient_matrix_UB_31      -0.0591276000
_diffrn_orient_matrix_UB_32      0.0038605000
_diffrn_orient_matrix_UB_33      -0.0033639000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8584
_reflns_number_total             11106
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.047
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.062
_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)+(0.1265P)²+5.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2308
_refine_special_details          1
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22),
 C23(H23), C28(H28), C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21646(4) 0.83369(4) 0.76387(3) 0.01620(14) Uani 1 1 d . . . . .
O2 O 0.2136(2) 0.9970(2) 0.83824(16) 0.0190(5) Uani 1 1 d . . . . .
O1 O 0.0947(2) 0.7823(2) 0.83543(17) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.3407(3) 0.9041(3) 0.6880(2) 0.0253(7) Uani 1 1 d . . . . .
N3 N 0.0932(3) 0.8469(3) 0.6598(2) 0.0318(8) Uani 1 1 d . . . . .
N2 N 0.3924(3) 0.8744(3) 0.8476(2) 0.0281(7) Uani 1 1 d . . . . .
N4 N 0.2105(3) 0.6730(3) 0.6711(2) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.1370(3) 0.9830(3) 0.8870(2) 0.0157(6) Uani 1 1 d . . . . .
C1 C 0.0735(3) 0.8668(3) 0.8873(2) 0.0168(6) Uani 1 1 d . . . . .
C5 C 0.0092(3) 1.1538(3) 1.0545(2) 0.0161(6) Uani 1 1 d . . . . .
C4 C 0.0306(3) 1.0583(3) 0.9996(2) 0.0141(6) Uani 1 1 d . . . . .
C3 C 0.1123(3) 1.0799(3) 0.9435(2) 0.0155(6) Uani 1 1 d . . . . .
C8 C 0.1687(3) 1.1935(3) 0.9428(2) 0.0169(6) Uani 1 1 d . . . . .
H8 H 0.222470 1.206242 0.905819 0.020 Uiso 1 1 calc R U . . .
C7 C 0.1465(3) 1.2888(3) 0.9963(2) 0.0181(6) Uani 1 1 d . . . . .
C6 C 0.0675(3) 1.2659(3) 1.0522(2) 0.0177(6) Uani 1 1 d . . . . .
H6 H 0.052939 1.327474 1.089297 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2049(3) 1.4100(3) 0.9887(2) 0.0209(7) Uani 1 1 d . . . . .
C10 C 0.1454(5) 1.4153(4) 0.8994(3) 0.0354(10) Uani 1 1 d . . . . .
H10A H 0.060564 1.401002 0.896638 0.053 Uiso 1 1 calc R U . . .
H10B H 0.157707 1.357868 0.853325 0.053 Uiso 1 1 calc R U . . .
H10C H 0.181098 1.490387 0.892704 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3410(4) 1.4352(4) 0.9965(3) 0.0341(10) Uani 1 1 d . . . . .
H12A H 0.356094 1.379988 0.950384 0.051 Uiso 1 1 calc R U . . .
H12B H 0.375429 1.429960 1.051933 0.051 Uiso 1 1 calc R U . . .
H12C H 0.376739 1.511526 0.992150 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1834(4) 1.5036(3) 1.0595(3) 0.0285(8) Uani 1 1 d . . . . .
H11A H 0.218006 1.501811 1.116029 0.043 Uiso 1 1 calc R U . . .
H11B H 0.098328 1.489847 1.054854 0.043 Uiso 1 1 calc R U . . .
H11C H 0.220396 1.577883 1.051905 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0307(5) 0.8008(4) 0.6470(4) 0.0467(13) Uani 1 1 d . . . . .
H13 H -0.065116 0.770799 0.688787 0.056 Uiso 1 1 calc R U . . .
C14 C -0.1030(6) 0.7990(6) 0.5732(5) 0.070(2) Uani 1 1 d . U . . .
H14 H -0.186449 0.770113 0.565100 0.084 Uiso 1 1 calc R U . . .
C15 C -0.0509(6) 0.8400(5) 0.5126(5) 0.0631(18) Uani 1 1 d . U . . .
H15 H -0.100004 0.837685 0.461929 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0710(7) 0.8848(5) 0.5225(4) 0.0596(17) Uani 1 1 d . . . . .
H16 H 0.105681 0.911806 0.479616 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1428(5) 0.8883(4) 0.6015(3) 0.0391(11) Uani 1 1 d . . . . .
C18 C 0.2755(5) 0.9468(4) 0.6237(3) 0.0417(11) Uani 1 1 d . . . . .
H18A H 0.291664 1.029087 0.647801 0.050 Uiso 1 1 calc R U . . .
H18B H 0.307039 0.934894 0.570551 0.050 Uiso 1 1 calc R U . . .
C19 C 0.4366(4) 0.9973(4) 0.7520(3) 0.0324(9) Uani 1 1 d . . . . .
H19A H 0.407783 1.061540 0.773832 0.039 Uiso 1 1 calc R U . . .
H19B H 0.503985 1.024007 0.724946 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4762(4) 0.9546(4) 0.8253(3) 0.0319(9) Uani 1 1 d . . . . .
C21 C 0.5971(4) 0.9984(5) 0.8710(3) 0.0443(12) Uani 1 1 d . . . . .
H21 H 0.653939 1.053912 0.855489 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6293(5) 0.9575(6) 0.9386(4) 0.0557(16) Uani 1 1 d . . . . .
H22 H 0.708701 0.985863 0.969360 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5452(5) 0.8744(5) 0.9617(3) 0.0478(14) Uani 1 1 d . . . . .
H23 H 0.567269 0.845556 1.006851 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4239(5) 0.8345(4) 0.9143(3) 0.0368(10) Uani 1 1 d . . . . .
C25 C 0.3302(6) 0.7478(5) 0.9348(3) 0.0460(12) Uani 1 1 d . . . . .
H25A H 0.273424 0.782074 0.958157 0.069 Uiso 1 1 calc R U . . .
H25B H 0.365798 0.718173 0.977077 0.069 Uiso 1 1 calc R U . . .
H25C H 0.289385 0.685985 0.882588 0.069 Uiso 1 1 calc R U . . .
C26 C 0.3838(3) 0.8094(3) 0.6444(3) 0.0253(8) Uani 1 1 d . . . . .
H26A H 0.450185 0.805735 0.684308 0.030 Uiso 1 1 calc R U . . .
H26B H 0.413607 0.825780 0.593822 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2859(3) 0.6948(3) 0.6159(2) 0.0221(7) Uani 1 1 d . . . . .
C28 C 0.2790(4) 0.6146(4) 0.5374(3) 0.0349(10) Uani 1 1 d . . . . .
H28 H 0.330969 0.632798 0.500287 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1918(5) 0.5059(4) 0.5162(3) 0.0454(12) Uani 1 1 d . . . . .
H29 H 0.183132 0.450747 0.463638 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1196(5) 0.4819(4) 0.5736(4) 0.0440(12) Uani 1 1 d . . . . .
H30 H 0.063766 0.408775 0.561389 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1288(4) 0.5663(3) 0.6506(3) 0.0281(8) Uani 1 1 d . . . . .
C32 C 0.0510(5) 0.5371(4) 0.7133(3) 0.0391(10) Uani 1 1 d . . . . .
H32A H 0.098028 0.527035 0.762050 0.059 Uiso 1 1 calc R U . . .
H32B H -0.014008 0.466865 0.684692 0.059 Uiso 1 1 calc R U . . .
H32C H 0.018851 0.598439 0.733581 0.059 Uiso 1 1 calc R U . . .
Co2 Co 0.36157(6) 1.30847(6) 0.71278(4) 0.03562(18) Uani 1 1 d . . . . .
O3 O 0.4289(5) 1.2651(4) 0.5426(3) 0.0654(12) Uani 1 1 d . . . . .
O4 O 0.1245(4) 1.1470(4) 0.7038(3) 0.0622(12) Uani 1 1 d . . . . .
O5 O 0.5341(4) 1.2815(3) 0.8456(3) 0.0504(10) Uani 1 1 d . . . . .
O6 O 0.3449(4) 1.5406(4) 0.7681(3) 0.0592(11) Uani 1 1 d . . . . .
C33 C 0.4029(5) 1.2816(5) 0.6097(3) 0.0450(12) Uani 1 1 d . . . . .
C34 C 0.2186(5) 1.2096(5) 0.7075(3) 0.0426(11) Uani 1 1 d . . . . .
C35 C 0.4684(5) 1.2938(4) 0.7936(3) 0.0414(11) Uani 1 1 d . . . . .
C36 C 0.3498(5) 1.4489(5) 0.7460(4) 0.0422(11) Uani 1 1 d . . . . .
Cl1 Cl -0.42351(13) 0.60530(14) 0.60777(8) 0.0526(4) Uani 1 1 d . . . . .
Cl2 Cl -0.24672(14) 0.54531(16) 0.71110(10) 0.0575(4) Uani 1 1 d . . . . .
Cl3 Cl -0.35507(17) 0.70899(15) 0.79365(10) 0.0654(4) Uani 1 1 d . . . . .
C37 C -0.3808(5) 0.5839(5) 0.7082(3) 0.0442(11) Uani 1 1 d . . . . .
H37 H -0.445379 0.521224 0.716387 0.053 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 O2 2.130(2) . ?
Co1 O1 2.015(3) . ?
Co1 N1 2.161(3) . ?
Co1 N3 2.151(4) . ?
Co1 N2 2.186(4) . ?
Co1 N4 2.186(3) . ?
O2 C2 1.271(4) . ?
O1 C1 1.291(4) . ?
N1 C18 1.503(6) . ?
N1 C19 1.453(5) . ?
N1 C26 1.483(5) . ?
N3 C13 1.383(7) . ?
N3 C17 1.303(7) . ?
N2 C20 1.354(6) . ?
N2 C24 1.347(6) . ?
N4 C27 1.352(5) . ?
N4 C31 1.354(5) . ?
C2 C1 1.449(5) . ?
C2 C3 1.461(4) . ?
C1 C5 1.449(5) 2_577 ?
C5 C4 1.417(4) . ?
C5 C6 1.400(5) . ?
C4 C4 1.450(6) 2_577 ?
C4 C3 1.416(5) . ?
C3 C8 1.404(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.410(5) . ?
C7 C6 1.394(5) . ?
C7 C9 1.532(5) . ?
C6 H6 0.9300 . ?
C9 C10 1.548(6) . ?
C9 C12 1.530(6) . ?
C9 C11 1.532(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.367(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.346(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.424(7) . ?
C17 C18 1.488(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.489(7) . ?
C20 C21 1.411(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.425(7) . ?
C24 C25 1.453(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.500(5) . ?
C27 C28 1.393(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(6) . ?
C31 C32 1.489(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Co2 C33 1.770(5) . ?
Co2 C34 1.774(6) . ?
Co2 C35 1.778(6) . ?
Co2 C36 1.772(5) . ?
O3 C33 1.146(7) . ?
O4 C34 1.153(7) . ?
O5 C35 1.140(7) . ?
O6 C36 1.144(7) . ?
Cl1 C37 1.742(6) . ?
Cl2 C37 1.779(6) . ?
Cl3 C37 1.749(5) . ?
C37 H37 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N1 94.88(11) . . ?
O2 Co1 N3 87.36(11) . . ?
O2 Co1 N2 86.36(11) . . ?
O2 Co1 N4 171.75(11) . . ?
O1 Co1 O2 79.97(10) . . ?
O1 Co1 N1 174.06(12) . . ?
O1 Co1 N3 97.25(14) . . ?
O1 Co1 N2 105.35(13) . . ?
O1 Co1 N4 103.95(11) . . ?
N1 Co1 N2 77.08(14) . . ?
N1 Co1 N4 80.79(12) . . ?
N3 Co1 N1 79.46(15) . . ?
N3 Co1 N2 155.08(16) . . ?
N3 Co1 N4 84.95(12) . . ?
N4 Co1 N2 99.41(12) . . ?
C2 O2 Co1 110.0(2) . . ?
C1 O1 Co1 113.4(2) . . ?
C18 N1 Co1 108.6(3) . . ?
C19 N1 Co1 104.6(2) . . ?
C19 N1 C18 112.2(4) . . ?
C19 N1 C26 112.2(3) . . ?
C26 N1 Co1 106.4(2) . . ?
C26 N1 C18 112.3(3) . . ?
C13 N3 Co1 123.5(4) . . ?
C17 N3 Co1 115.3(3) . . ?
C17 N3 C13 120.5(4) . . ?
C20 N2 Co1 109.8(3) . . ?
C24 N2 Co1 130.1(3) . . ?
C24 N2 C20 120.0(4) . . ?
C27 N4 Co1 110.6(2) . . ?
C27 N4 C31 118.1(3) . . ?
C31 N4 Co1 129.6(3) . . ?
O2 C2 C1 118.6(3) . . ?
O2 C2 C3 122.4(3) . . ?
C1 C2 C3 119.0(3) . . ?
O1 C1 C2 118.0(3) . . ?
O1 C1 C5 121.0(3) . 2_577 ?
C2 C1 C5 121.0(3) . 2_577 ?
C4 C5 C1 118.9(3) . 2_577 ?
C6 C5 C1 121.0(3) . 2_577 ?
C6 C5 C4 120.2(3) . . ?
C5 C4 C4 120.7(4) . 2_577 ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C4 121.1(4) . 2_577 ?
C4 C3 C2 119.3(3) . . ?
C8 C3 C2 120.7(3) . . ?
C8 C3 C4 120.0(3) . . ?
C3 C8 H8 118.9 . . ?
C3 C8 C7 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C8 C7 C9 119.8(3) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C9 123.2(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(3) . . ?
C7 C6 H6 118.8 . . ?
C7 C9 C10 107.8(3) . . ?
C7 C9 C11 112.2(3) . . ?
C12 C9 C7 110.2(3) . . ?
C12 C9 C10 111.1(4) . . ?
C12 C9 C11 108.4(3) . . ?
C11 C9 C10 107.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C13 H13 119.8 . . ?
C14 C13 N3 120.4(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.5(6) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 121.5 . . ?
C15 C16 C17 116.9(7) . . ?
C17 C16 H16 121.5 . . ?
N3 C17 C16 120.9(6) . . ?
N3 C17 C18 117.4(4) . . ?
C16 C17 C18 121.6(5) . . ?
N1 C18 H18A 108.9 . . ?
N1 C18 H18B 108.9 . . ?
C17 C18 N1 113.3(4) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N1 C19 H19A 109.9 . . ?
N1 C19 H19B 109.9 . . ?
N1 C19 C20 109.1(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N2 C20 C19 118.0(4) . . ?
N2 C20 C21 121.2(5) . . ?
C21 C20 C19 120.7(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(6) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(5) . . ?
C24 C23 H23 120.9 . . ?
N2 C24 C23 120.9(5) . . ?
N2 C24 C25 117.5(5) . . ?
C23 C24 C25 121.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
N1 C26 C27 112.0(3) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
N4 C27 C26 117.1(3) . . ?
N4 C27 C28 123.0(4) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 H28 120.9 . . ?
C27 C28 C29 118.1(4) . . ?
C29 C28 H28 120.9 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
N4 C31 C30 121.2(4) . . ?
N4 C31 C32 119.2(4) . . ?
C30 C31 C32 119.5(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 Co2 C34 110.4(3) . . ?
C33 Co2 C35 111.0(3) . . ?
C33 Co2 C36 110.9(3) . . ?
C34 Co2 C35 108.2(2) . . ?
C36 Co2 C34 107.2(3) . . ?
C36 Co2 C35 109.1(2) . . ?
O3 C33 Co2 179.1(6) . . ?
O4 C34 Co2 178.4(6) . . ?
O5 C35 Co2 177.8(5) . . ?
O6 C36 Co2 178.5(5) . . ?
Cl1 C37 Cl2 110.2(3) . . ?
Cl1 C37 Cl3 110.9(3) . . ?
Cl1 C37 H37 109.0 . . ?
Cl2 C37 H37 109.0 . . ?
Cl3 C37 Cl2 108.8(3) . . ?
Cl3 C37 H37 109.0 . . ?

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 O2 C2 C1 3.0(4) . . . . ?
Co1 O2 C2 C3 -178.0(3) . . . . ?
Co1 O1 C1 C2 0.3(4) . . . . ?
Co1 O1 C1 C5 -178.3(2) . . . 2_577 ?
Co1 N1 C18 C17 -24.7(4) . . . . ?
Co1 N1 C19 C20 48.4(4) . . . . ?
Co1 N1 C26 C27 37.1(4) . . . . ?
Co1 N3 C13 C14 -171.4(4) . . . . ?
Co1 N3 C17 C16 170.1(4) . . . . ?
Co1 N3 C17 C18 -14.4(5) . . . . ?
Co1 N2 C20 C19 -0.6(4) . . . . ?
Co1 N2 C20 C21 178.3(3) . . . . ?
Co1 N2 C24 C23 -179.0(3) . . . . ?
Co1 N2 C24 C25 2.3(6) . . . . ?
Co1 N4 C27 C26 19.6(4) . . . . ?
Co1 N4 C27 C28 -163.2(3) . . . . ?
Co1 N4 C31 C30 161.6(4) . . . . ?
Co1 N4 C31 C32 -21.2(6) . . . . ?
O2 C2 C1 O1 -2.4(5) . . . . ?
O2 C2 C1 C5 176.2(3) . . . 2_577 ?
O2 C2 C3 C4 -176.7(3) . . . . ?
O2 C2 C3 C8 3.3(5) . . . . ?
N1 C19 C20 N2 -33.3(5) . . . . ?
N1 C19 C20 C21 147.8(4) . . . . ?
N1 C26 C27 N4 -40.0(5) . . . . ?
N1 C26 C27 C28 142.8(4) . . . . ?
N3 C13 C14 C15 1.8(8) . . . . ?
N3 C17 C18 N1 26.9(6) . . . . ?
N2 C20 C21 C22 0.5(7) . . . . ?
N4 C27 C28 C29 -1.5(7) . . . . ?
C2 C3 C8 C7 179.8(3) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C1 C2 C3 C8 -177.6(3) . . . . ?
C1 C5 C4 C4 0.9(6) 2_577 . . 2_577 ?
C1 C5 C4 C3 -179.5(3) 2_577 . . . ?
C1 C5 C6 C7 -179.2(3) 2_577 . . . ?
C5 C4 C3 C2 179.2(3) . . . . ?
C5 C4 C3 C8 -0.7(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C4 C4 C3 C2 -1.2(6) 2_577 . . . ?
C4 C4 C3 C8 178.8(4) 2_577 . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
C3 C2 C1 O1 178.5(3) . . . . ?
C3 C2 C1 C5 -2.9(5) . . . 2_577 ?
C3 C8 C7 C6 1.5(5) . . . . ?
C3 C8 C7 C9 -176.4(3) . . . . ?
C8 C7 C6 C5 -1.7(5) . . . . ?
C8 C7 C9 C10 69.4(4) . . . . ?
C8 C7 C9 C12 -52.0(5) . . . . ?
C8 C7 C9 C11 -172.8(3) . . . . ?
C6 C5 C4 C4 -179.1(4) . . . 2_577 ?
C6 C5 C4 C3 0.5(5) . . . . ?
C6 C7 C9 C10 -108.4(4) . . . . ?
C6 C7 C9 C12 130.3(4) . . . . ?
C6 C7 C9 C11 9.5(5) . . . . ?
C9 C7 C6 C5 176.1(3) . . . . ?
C13 N3 C17 C16 -1.4(7) . . . . ?
C13 N3 C17 C18 174.1(4) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C16 C17 N3 2.1(7) . . . . ?
C15 C16 C17 C18 -173.2(5) . . . . ?
C16 C17 C18 N1 -157.5(4) . . . . ?
C17 N3 C13 C14 -0.6(7) . . . . ?
C18 N1 C19 C20 166.0(3) . . . . ?
C18 N1 C26 C27 -81.7(4) . . . . ?
C19 N1 C18 C17 -139.8(4) . . . . ?
C19 N1 C26 C27 150.9(3) . . . . ?
C19 C20 C21 C22 179.4(4) . . . . ?
C20 N2 C24 C23 -0.8(6) . . . . ?
C20 N2 C24 C25 -179.6(4) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C22 C23 C24 N2 1.5(7) . . . . ?
C22 C23 C24 C25 -179.7(4) . . . . ?
C24 N2 C20 C19 -179.1(4) . . . . ?
C24 N2 C20 C21 -0.2(6) . . . . ?
C26 N1 C18 C17 92.7(4) . . . . ?
C26 N1 C19 C20 -66.5(4) . . . . ?
C26 C27 C28 C29 175.6(4) . . . . ?
C27 N4 C31 C30 -1.9(6) . . . . ?
C27 N4 C31 C32 175.4(4) . . . . ?
C27 C28 C29 C30 -1.7(8) . . . . ?
C28 C29 C30 C31 3.0(8) . . . . ?
C29 C30 C31 N4 -1.2(8) . . . . ?
C29 C30 C31 C32 -178.5(5) . . . . ?
C31 N4 C27 C26 -173.9(4) . . . . ?
C31 N4 C27 C28 3.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 425.4 85.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.512
_oxdiff_exptl_absorpt_empirical_full_min 0.430
# start Validation Reply Form
_vrf_PLAT910_me2tpa100k          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpa-360-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2224744'
loop_
_audit_author_name
_audit_author_address
'Yumeng Zhao '
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C60 H58 Co2 N8 O4, 2(C4 Co O4), 1[C7H8], 2[]'
_chemical_formula_sum            'C68 H58 Co4 N8 O12'
_chemical_formula_weight         1414.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9372(4)
_cell_length_b                   17.7258(8)
_cell_length_c                   24.7614(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.352(4)
_cell_angle_gamma                90
_cell_volume                     3919.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5871
_cell_measurement_temperature    360
_cell_measurement_theta_max      25.0300
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.615
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      360
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  29.00   0.50   60.00    --  -13.50 -82.00-150.00  166
  2  ω     44.00  79.00   0.50   60.00    --   13.70  57.00  60.00   70
  3  ω     60.00 103.00   0.50   60.00    --   13.70  82.00 150.00   86
  4  ω    -32.00  98.00   0.50   60.00    --   13.70  38.00   0.00  260
  5  ω     -2.00  24.00   0.50   60.00    --   13.70  57.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100450000
_diffrn_orient_matrix_UB_12      -0.0075511000
_diffrn_orient_matrix_UB_13      0.0280343000
_diffrn_orient_matrix_UB_21      0.0080720000
_diffrn_orient_matrix_UB_22      0.0391916000
_diffrn_orient_matrix_UB_23      0.0051754000
_diffrn_orient_matrix_UB_31      -0.0783698000
_diffrn_orient_matrix_UB_32      0.0030806000
_diffrn_orient_matrix_UB_33      0.0029537000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4248
_reflns_number_total             8887
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.040
_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)+(0.1224P)²+0.5594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2432
_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. Restrained distances
 C9-C10A \\sim C9-C12 \\sim C9-C12A \\sim C9-C11 \\sim C9-C11A \\sim C9-C10
 with sigma of 0.02
 C10A-C11A \\sim C10A-C12A \\sim C11A-C12A
 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C11-C12
 with sigma of 0.02
3. Rigid bond restraints
 C17, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C10A \\sim C10 \\sim C11A \\sim C11 \\sim C12A \\sim C12: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C12A, C10A, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C25(H25A,H25B)
7.b Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C11A(H11D,H11E,H11F)
7.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
7.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12A(H12D,H12E,H12F), C10A(H10D,
 H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70154(6) 0.26925(3) 0.40766(2) 0.0687(3) Uani 1 1 d . . . . .
O1 O 0.6923(3) 0.37684(18) 0.39518(11) 0.0832(9) Uani 1 1 d . . . . .
O2 O 0.6134(4) 0.29382(19) 0.47739(12) 0.0876(9) Uani 1 1 d . . . . .
N1 N 0.7119(5) 0.1543(2) 0.41980(16) 0.0853(11) Uani 1 1 d . . . . .
N2 N 0.4942(4) 0.2437(2) 0.37912(16) 0.0775(10) Uani 1 1 d . . . . .
N3 N 0.9071(5) 0.2641(3) 0.44416(17) 0.0884(12) Uani 1 1 d . . . . .
N4 N 0.7790(4) 0.2424(2) 0.33561(14) 0.0678(9) Uani 1 1 d . . . . .
C1 C 0.6258(4) 0.4111(3) 0.43537(16) 0.0675(11) Uani 1 1 d . . . . .
C2 C 0.5862(4) 0.3659(3) 0.47891(17) 0.0688(11) Uani 1 1 d . . . . .
C5 C 0.4042(4) 0.5106(2) 0.56614(15) 0.0641(10) Uani 1 1 d . . . . .
C4 C 0.4784(4) 0.4772(3) 0.52247(15) 0.0657(11) Uani 1 1 d . . . . .
C3 C 0.5116(4) 0.3989(2) 0.52413(16) 0.0677(11) Uani 1 1 d . . . . .
C8 C 0.4710(5) 0.3562(3) 0.56847(16) 0.0745(12) Uani 1 1 d . . . . .
H8 H 0.494804 0.305109 0.569704 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3962(5) 0.3879(3) 0.61066(17) 0.0778(12) Uani 1 1 d . . . . .
C6 C 0.3638(5) 0.4638(3) 0.60882(16) 0.0731(11) Uani 1 1 d . . . . .
H6 H 0.312914 0.484964 0.637115 0.088 Uiso 1 1 calc R U . . .
C9 C 0.3533(5) 0.3393(3) 0.65949(19) 0.0884(14) Uani 1 1 d D . . . .
C10 C 0.4924(11) 0.3082(9) 0.6869(5) 0.150(5) Uani 0.656(7) 1 d D U P A 1
H10A H 0.548797 0.280893 0.661132 0.224 Uiso 0.656(7) 1 calc R U P A 1
H10B H 0.465664 0.274893 0.715498 0.224 Uiso 0.656(7) 1 calc R U P A 1
H10C H 0.552013 0.348926 0.701616 0.224 Uiso 0.656(7) 1 calc R U P A 1
C11 C 0.2498(14) 0.2757(6) 0.6379(4) 0.151(4) Uani 0.656(7) 1 d D U P A 1
H11A H 0.168278 0.297061 0.616590 0.227 Uiso 0.656(7) 1 calc R U P A 1
H11B H 0.211144 0.248291 0.667727 0.227 Uiso 0.656(7) 1 calc R U P A 1
H11C H 0.305542 0.242053 0.615932 0.227 Uiso 0.656(7) 1 calc R U P A 1
C12 C 0.2601(14) 0.3837(6) 0.6999(4) 0.130(4) Uani 0.656(7) 1 d D U P A 1
H12A H 0.171476 0.403152 0.681591 0.195 Uiso 0.656(7) 1 calc R U P A 1
H12B H 0.232186 0.350841 0.728606 0.195 Uiso 0.656(7) 1 calc R U P A 1
H12C H 0.318613 0.424812 0.714630 0.195 Uiso 0.656(7) 1 calc R U P A 1
C13 C 0.4070(8) 0.2890(4) 0.3478(2) 0.1067(18) Uani 1 1 d . . . . .
H13 H 0.440963 0.336997 0.339239 0.128 Uiso 1 1 calc R U . . .
C14 C 0.2710(10) 0.2661(6) 0.3286(3) 0.144(3) Uani 1 1 d . . . . .
H14 H 0.211751 0.297915 0.306875 0.172 Uiso 1 1 calc R U . . .
C15 C 0.2235(9) 0.1993(9) 0.3408(4) 0.156(4) Uani 1 1 d . . . . .
H15 H 0.128741 0.184349 0.328062 0.187 Uiso 1 1 calc R U . . .
C16 C 0.3109(11) 0.1486(5) 0.3727(3) 0.144(3) Uani 1 1 d . . . . .
H16 H 0.278023 0.100284 0.380733 0.173 Uiso 1 1 calc R U . . .
C17 C 0.4486(7) 0.1757(3) 0.3913(2) 0.0988(15) Uani 1 1 d . U . . .
C18 C 0.5532(7) 0.1328(3) 0.4295(2) 0.1124(18) Uani 1 1 d . U . . .
H18A H 0.530127 0.144289 0.466518 0.135 Uiso 1 1 calc R U . . .
H18B H 0.539984 0.079047 0.423844 0.135 Uiso 1 1 calc R U . . .
C19 C 0.7679(8) 0.1161(3) 0.3714(2) 0.124(2) Uani 1 1 d . . . . .
H19A H 0.694929 0.078859 0.358869 0.149 Uiso 1 1 calc R U . . .
H19B H 0.859971 0.089712 0.381404 0.149 Uiso 1 1 calc R U . . .
C20 C 0.7968(5) 0.1696(3) 0.32617(18) 0.0775(12) Uani 1 1 d . . . . .
C21 C 0.8408(6) 0.1428(3) 0.2769(2) 0.0930(15) Uani 1 1 d . . . . .
H21 H 0.854393 0.091363 0.271386 0.112 Uiso 1 1 calc R U . . .
C22 C 0.8636(6) 0.1922(4) 0.2371(2) 0.1046(17) Uani 1 1 d . . . . .
H22 H 0.887347 0.175424 0.202903 0.126 Uiso 1 1 calc R U . . .
C23 C 0.8515(6) 0.2673(4) 0.2476(2) 0.1054(17) Uani 1 1 d . . . . .
H23 H 0.874738 0.302448 0.221304 0.126 Uiso 1 1 calc R U . . .
C24 C 0.8058(5) 0.2910(3) 0.29624(19) 0.0869(14) Uani 1 1 d . . . . .
H24 H 0.792810 0.342319 0.302247 0.104 Uiso 1 1 calc R U . . .
C25 C 0.8099(8) 0.1427(3) 0.4674(2) 0.1086(18) Uani 1 1 d . . . . .
H25A H 0.849024 0.091630 0.467355 0.130 Uiso 1 1 calc R U . . .
H25B H 0.753780 0.149334 0.499730 0.130 Uiso 1 1 calc R U . . .
C26 C 0.9386(8) 0.1988(4) 0.4674(2) 0.1038(18) Uani 1 1 d . . . . .
C27 C 1.0755(11) 0.1837(5) 0.4920(3) 0.139(3) Uani 1 1 d . . . . .
H27 H 1.097392 0.137312 0.508054 0.167 Uiso 1 1 calc R U . . .
C28 C 1.1817(12) 0.2431(8) 0.4916(4) 0.167(4) Uani 1 1 d . . . . .
H28 H 1.276461 0.236013 0.507706 0.200 Uiso 1 1 calc R U . . .
C29 C 1.1471(10) 0.3091(6) 0.4684(4) 0.154(3) Uani 1 1 d . . . . .
H29 H 1.216305 0.348283 0.468817 0.185 Uiso 1 1 calc R U . . .
C30 C 1.0088(8) 0.3182(4) 0.4440(3) 0.119(2) Uani 1 1 d . . . . .
H30 H 0.985488 0.363603 0.426840 0.142 Uiso 1 1 calc R U . . .
Co2 Co 0.29773(16) -0.09199(6) 0.38595(4) 0.1511(5) Uani 1 1 d . . . . .
O3 O 0.5883(11) -0.0812(6) 0.4429(4) 0.246(4) Uani 1 1 d . . . . .
O4 O 0.0839(10) 0.0025(4) 0.4305(4) 0.267(4) Uani 1 1 d . . . . .
O5 O 0.3472(12) -0.0606(7) 0.2742(3) 0.330(6) Uani 1 1 d . . . . .
O6 O 0.1821(8) -0.2425(4) 0.3955(2) 0.168(2) Uani 1 1 d . . . . .
C31 C 0.4692(16) -0.0857(5) 0.4211(4) 0.169(4) Uani 1 1 d . . . . .
C33 C 0.3315(15) -0.0728(6) 0.3196(5) 0.221(5) Uani 1 1 d . . . . .
C34 C 0.2214(11) -0.1834(5) 0.3907(3) 0.149(3) Uani 1 1 d . . . . .
C12A C 0.1911(15) 0.3406(13) 0.6666(9) 0.135(6) Uani 0.344(7) 1 d D U P A 2
H12D H 0.140326 0.319516 0.635168 0.203 Uiso 0.344(7) 1 calc R U P A 2
H12E H 0.158840 0.391750 0.671356 0.203 Uiso 0.344(7) 1 calc R U P A 2
H12F H 0.168069 0.311459 0.697828 0.203 Uiso 0.344(7) 1 calc R U P A 2
C10A C 0.434(2) 0.3737(11) 0.7103(6) 0.139(6) Uani 0.344(7) 1 d D U P A 2
H10D H 0.527948 0.395028 0.700450 0.209 Uiso 0.344(7) 1 calc R U P A 2
H10E H 0.452032 0.334893 0.736817 0.209 Uiso 0.344(7) 1 calc R U P A 2
H10F H 0.372666 0.412355 0.724956 0.209 Uiso 0.344(7) 1 calc R U P A 2
C11A C 0.413(3) 0.2587(8) 0.6549(8) 0.144(6) Uani 0.344(7) 1 d D U P A 2
H11D H 0.519070 0.260143 0.650340 0.216 Uiso 0.344(7) 1 calc R U P A 2
H11E H 0.392642 0.231246 0.687218 0.216 Uiso 0.344(7) 1 calc R U P A 2
H11F H 0.364637 0.234224 0.624339 0.216 Uiso 0.344(7) 1 calc R U P A 2
C32 C 0.1650(13) -0.0422(6) 0.4053(6) 0.268(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.933(3) . ?
Co1 O2 1.975(3) . ?
Co1 N1 2.061(4) . ?
Co1 N2 2.008(4) . ?
Co1 N3 2.016(5) . ?
Co1 N4 1.998(3) . ?
O1 C1 1.327(5) . ?
O2 C2 1.302(5) . ?
N1 C18 1.498(7) . ?
N1 C19 1.481(6) . ?
N1 C25 1.453(6) . ?
N2 C13 1.344(7) . ?
N2 C17 1.310(6) . ?
N3 C26 1.319(7) . ?
N3 C30 1.322(7) . ?
N4 C20 1.322(5) . ?
N4 C24 1.330(6) . ?
C1 C2 1.400(5) . ?
C1 C5 1.413(6) 3_666 ?
C2 C3 1.449(6) . ?
C5 C4 1.420(6) . ?
C5 C6 1.403(5) . ?
C4 C4 1.440(7) 3_666 ?
C4 C3 1.420(6) . ?
C3 C8 1.394(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(6) . ?
C7 C6 1.376(6) . ?
C7 C9 1.546(6) . ?
C6 H6 0.9300 . ?
C9 C10 1.497(9) . ?
C9 C11 1.539(9) . ?
C9 C12 1.544(9) . ?
C9 C12A 1.467(12) . ?
C9 C10A 1.549(13) . ?
C9 C11A 1.530(13) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.350(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.297(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.411(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(9) . ?
C17 C18 1.508(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.498(7) . ?
C20 C21 1.383(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.339(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.354(7) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(8) . ?
C26 C27 1.371(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.418(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.334(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.362(10) . ?
C30 H30 0.9300 . ?
Co2 C31 1.734(14) . ?
Co2 C33 1.717(11) . ?
Co2 C34 1.764(9) . ?
Co2 C32 1.569(10) . ?
O3 C31 1.176(12) . ?
O4 C32 1.256(11) . ?
O5 C33 1.160(10) . ?
O6 C34 1.113(8) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 84.62(13) . . ?
O1 Co1 N1 179.17(14) . . ?
O1 Co1 N2 97.69(15) . . ?
O1 Co1 N3 98.53(17) . . ?
O1 Co1 N4 96.11(13) . . ?
O2 Co1 N1 96.18(14) . . ?
O2 Co1 N2 87.84(14) . . ?
O2 Co1 N3 90.38(15) . . ?
O2 Co1 N4 176.71(14) . . ?
N2 Co1 N1 82.14(17) . . ?
N2 Co1 N3 163.44(19) . . ?
N3 Co1 N1 81.68(19) . . ?
N4 Co1 N1 83.07(14) . . ?
N4 Co1 N2 88.89(14) . . ?
N4 Co1 N3 92.68(15) . . ?
C1 O1 Co1 110.4(3) . . ?
C2 O2 Co1 108.9(2) . . ?
C18 N1 Co1 103.7(3) . . ?
C19 N1 Co1 110.4(3) . . ?
C19 N1 C18 111.5(5) . . ?
C25 N1 Co1 106.3(3) . . ?
C25 N1 C18 112.2(4) . . ?
C25 N1 C19 112.2(4) . . ?
C13 N2 Co1 124.9(4) . . ?
C17 N2 Co1 114.7(4) . . ?
C17 N2 C13 120.3(5) . . ?
C26 N3 Co1 114.2(4) . . ?
C26 N3 C30 120.2(6) . . ?
C30 N3 Co1 125.5(4) . . ?
C20 N4 Co1 116.0(3) . . ?
C20 N4 C24 118.5(4) . . ?
C24 N4 Co1 125.4(3) . . ?
O1 C1 C2 116.8(4) . . ?
O1 C1 C5 121.3(4) . 3_666 ?
C2 C1 C5 121.9(4) . 3_666 ?
O2 C2 C1 119.1(4) . . ?
O2 C2 C3 120.7(3) . . ?
C1 C2 C3 120.2(4) . . ?
C1 C5 C4 118.9(3) 3_666 . ?
C6 C5 C1 123.1(4) . 3_666 ?
C6 C5 C4 118.0(4) . . ?
C5 C4 C4 120.2(5) . 3_666 ?
C3 C4 C5 119.3(3) . . ?
C3 C4 C4 120.5(5) . 3_666 ?
C4 C3 C2 118.3(3) . . ?
C8 C3 C2 122.1(4) . . ?
C8 C3 C4 119.5(4) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.5(4) . . ?
C7 C8 H8 119.2 . . ?
C8 C7 C9 120.5(4) . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 C9 120.8(4) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 H6 118.6 . . ?
C7 C9 C10A 107.0(7) . . ?
C10 C9 C7 109.3(5) . . ?
C10 C9 C11 111.3(7) . . ?
C10 C9 C12 110.7(6) . . ?
C11 C9 C7 107.6(5) . . ?
C11 C9 C12 105.5(6) . . ?
C12 C9 C7 112.3(5) . . ?
C12A C9 C7 111.3(8) . . ?
C12A C9 C10A 109.1(9) . . ?
C12A C9 C11A 111.9(9) . . ?
C11A C9 C7 111.4(8) . . ?
C11A C9 C10A 105.9(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13 119.5 . . ?
N2 C13 C14 121.0(7) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(8) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 122.3 . . ?
C17 C16 C15 115.4(8) . . ?
C17 C16 H16 122.3 . . ?
N2 C17 C16 121.6(7) . . ?
N2 C17 C18 114.6(5) . . ?
C16 C17 C18 123.6(7) . . ?
N1 C18 C17 109.8(4) . . ?
N1 C18 H18A 109.7 . . ?
N1 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
N1 C19 C20 113.0(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N4 C20 C19 117.4(4) . . ?
N4 C20 C21 122.1(5) . . ?
C21 C20 C19 120.5(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 118.9(5) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
N4 C24 C23 121.4(5) . . ?
N4 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
N1 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
N1 C25 C26 109.8(4) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
N3 C26 C25 115.2(5) . . ?
N3 C26 C27 122.4(7) . . ?
C27 C26 C25 122.3(7) . . ?
C26 C27 H27 122.0 . . ?
C26 C27 C28 115.9(8) . . ?
C28 C27 H27 122.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(9) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(9) . . ?
C30 C29 H29 120.5 . . ?
N3 C30 C29 121.6(7) . . ?
N3 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C31 Co2 C34 111.2(4) . . ?
C33 Co2 C31 106.3(5) . . ?
C33 Co2 C34 109.2(5) . . ?
C32 Co2 C31 118.3(7) . . ?
C32 Co2 C33 110.3(6) . . ?
C32 Co2 C34 101.3(5) . . ?
O3 C31 Co2 177.2(11) . . ?
O5 C33 Co2 176.7(12) . . ?
O6 C34 Co2 175.2(9) . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O4 C32 Co2 164.8(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 4.1(4) . . . . ?
Co1 O1 C1 C5 -175.4(3) . . . 3_666 ?
Co1 O2 C2 C1 -2.3(5) . . . . ?
Co1 O2 C2 C3 175.8(3) . . . . ?
Co1 N1 C18 C17 40.7(5) . . . . ?
Co1 N1 C19 C20 -2.0(6) . . . . ?
Co1 N1 C25 C26 -38.0(5) . . . . ?
Co1 N2 C13 C14 177.4(4) . . . . ?
Co1 N2 C17 C16 -177.3(4) . . . . ?
Co1 N2 C17 C18 6.4(5) . . . . ?
Co1 N3 C26 C25 -6.0(5) . . . . ?
Co1 N3 C26 C27 177.0(4) . . . . ?
Co1 N3 C30 C29 -177.9(5) . . . . ?
Co1 N4 C20 C19 -4.3(6) . . . . ?
Co1 N4 C20 C21 176.0(3) . . . . ?
Co1 N4 C24 C23 -176.8(4) . . . . ?
O1 C1 C2 O2 -1.2(6) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
O2 C2 C3 C4 -177.1(4) . . . . ?
O2 C2 C3 C8 2.4(6) . . . . ?
N1 C19 C20 N4 4.2(7) . . . . ?
N1 C19 C20 C21 -176.1(5) . . . . ?
N1 C25 C26 N3 30.6(6) . . . . ?
N1 C25 C26 C27 -152.4(5) . . . . ?
N2 C13 C14 C15 0.3(11) . . . . ?
N2 C17 C18 N1 -33.0(6) . . . . ?
N3 C26 C27 C28 0.6(9) . . . . ?
N4 C20 C21 C22 -1.2(7) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C8 -179.6(4) . . . . ?
C1 C5 C4 C4 -0.1(7) 3_666 . . 3_666 ?
C1 C5 C4 C3 178.8(4) 3_666 . . . ?
C1 C5 C6 C7 -178.5(4) 3_666 . . . ?
C2 C3 C8 C7 -178.2(4) . . . . ?
C5 C1 C2 O2 178.3(4) 3_666 . . . ?
C5 C1 C2 C3 0.2(6) 3_666 . . . ?
C5 C4 C3 C2 179.5(4) . . . . ?
C5 C4 C3 C8 0.0(6) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C4 C4 C3 C2 -1.7(6) 3_666 . . . ?
C4 C4 C3 C8 178.9(4) 3_666 . . . ?
C4 C3 C8 C7 1.3(6) . . . . ?
C3 C8 C7 C6 -1.1(7) . . . . ?
C3 C8 C7 C9 -179.7(4) . . . . ?
C8 C7 C6 C5 -0.4(7) . . . . ?
C8 C7 C9 C10 61.1(8) . . . . ?
C8 C7 C9 C11 -60.0(8) . . . . ?
C8 C7 C9 C12 -175.6(7) . . . . ?
C8 C7 C9 C12A -121.8(12) . . . . ?
C8 C7 C9 C10A 119.1(11) . . . . ?
C8 C7 C9 C11A 3.8(12) . . . . ?
C6 C5 C4 C4 179.7(4) . . . 3_666 ?
C6 C5 C4 C3 -1.4(6) . . . . ?
C6 C7 C9 C10 -117.5(8) . . . . ?
C6 C7 C9 C11 121.4(7) . . . . ?
C6 C7 C9 C12 5.8(8) . . . . ?
C6 C7 C9 C12A 59.6(12) . . . . ?
C6 C7 C9 C10A -59.5(11) . . . . ?
C6 C7 C9 C11A -174.8(11) . . . . ?
C9 C7 C6 C5 178.2(4) . . . . ?
C13 N2 C17 C16 -0.1(7) . . . . ?
C13 N2 C17 C18 -176.4(4) . . . . ?
C13 C14 C15 C16 -1.4(13) . . . . ?
C14 C15 C16 C17 1.6(12) . . . . ?
C15 C16 C17 N2 -0.9(9) . . . . ?
C15 C16 C17 C18 175.0(6) . . . . ?
C16 C17 C18 N1 150.8(5) . . . . ?
C17 N2 C13 C14 0.5(8) . . . . ?
C18 N1 C19 C20 112.7(6) . . . . ?
C18 N1 C25 C26 -150.7(4) . . . . ?
C19 N1 C18 C17 -78.2(5) . . . . ?
C19 N1 C25 C26 82.8(5) . . . . ?
C19 C20 C21 C22 179.1(5) . . . . ?
C20 N4 C24 C23 -0.6(7) . . . . ?
C20 C21 C22 C23 3.9(8) . . . . ?
C21 C22 C23 C24 -5.1(8) . . . . ?
C22 C23 C24 N4 3.4(8) . . . . ?
C24 N4 C20 C19 179.2(5) . . . . ?
C24 N4 C20 C21 -0.5(7) . . . . ?
C25 N1 C18 C17 155.0(4) . . . . ?
C25 N1 C19 C20 -120.4(6) . . . . ?
C25 C26 C27 C28 -176.2(6) . . . . ?
C26 N3 C30 C29 -1.3(9) . . . . ?
C26 C27 C28 C29 0.1(12) . . . . ?
C27 C28 C29 C30 -1.3(13) . . . . ?
C28 C29 C30 N3 1.9(11) . . . . ?
C30 N3 C26 C25 177.0(5) . . . . ?
C30 N3 C26 C27 0.0(8) . . . . ?
C31 Co2 C32 O4 -3(3) . . . . ?
C33 Co2 C32 O4 -126(3) . . . . ?
C34 Co2 C32 O4 119(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 425 121 '2 C7H8'
2 0.000 0.500 0.500 425 121 '2 C7H8'
3 0.117 0.060 0.306 5 0 ' '
4 0.117 0.440 0.806 5 0 ' '
5 0.883 0.560 0.194 5 0 ' '
6 0.883 0.940 0.694 5 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.618
# start Validation Reply Form
_vrf_PLAT910_tpa-360-2_sq        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: The missing FCF reflections below theta(min) were caused
by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpa298k
_database_code_depnum_ccdc_archive 'CCDC 2224741'
loop_
_audit_author_name
_audit_author_address
'Zhao Yumeng '
;Cambirdge Crystallographic Date Centre
China
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H58 Co2 N8 O4, 2(C4 Co O4)'
_chemical_formula_sum            'C68 H58 Co4 N8 O12'
_chemical_formula_weight         1414.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8691(8)
_cell_length_b                   17.7249(14)
_cell_length_c                   24.8969(18)
_cell_angle_alpha                90
_cell_angle_beta                 91.742(8)
_cell_angle_gamma                90
_cell_volume                     3912.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.3160
_cell_measurement_theta_min      3.9740
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.875
_diffrn_reflns_theta_min         3.544
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5639
_reflns_number_total             9956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9956
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.051
_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)+(0.1178P)²+0.9892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2270
_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. Restrained distances
 Co-C36 \\sim Co-C40 \\sim Co-C39 \\sim Co-C38 \\sim Co2-C34 \\sim Co2-C31
\\sim Co2-C33 \\sim Co2-C32
 with sigma of 0.02
 C36-C38 \\sim C36-C39 \\sim C36-C40 \\sim C38-C39 \\sim C38-C40 \\sim C39-C40
 with sigma of 0.02
 O3-C31 \\sim O3A-C39 \\sim O5A-C38 \\sim O4A-C36 \\sim O6-C34 \\sim O4-C32
\\sim O5-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6A \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim O3 \\sim O4 \\sim O5 \\sim O6
\\sim C39 \\sim C36 \\sim C40 \\sim C38 \\sim O3A \\sim O4A \\sim O5A \\sim Co
\\sim Co2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 Co2, C31, C32, C33, C34, O3, O4, O5, O6, Co, C39, C36, C40, O6A, C38, O3A,
 O4A, O5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(Co)=Sof(C39)=Sof(C38)=
 Sof(C36)=Sof(C40)=Sof(O3A)=Sof(O4A)=Sof(O6A)=Sof(O5A)=1-FVAR(1)
 Sof(Co2)=Sof(O3)=Sof(C31)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C32)=
 Sof(O4)=Sof(O5)=Sof(C33)=Sof(O6)=Sof(C34)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C19(H19A,H19B), C18(H18A,H18B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C30(H30), C27(H27), C29(H29), C28(H28), C24(H24), C13(H13),
 C21(H21), C16(H16), C14(H14), C15(H15), C22(H22), C23(H23)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C11A(H11D,H11E,
 H11F), C12A(H12D,H12E,H12F), C10A(H10D,H10E,H10F)
;
_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 0.69989(5) 0.27246(2) 0.40492(2) 0.05585(18) Uani 1 1 d . . . . .
Co2 Co 0.7068(2) 0.08713(7) 0.61023(5) 0.1393(6) Uani 0.750(2) 1 d D U P A 1
O1 O 0.6889(3) 0.37777(15) 0.39206(9) 0.0679(7) Uani 1 1 d . . . . .
O2 O 0.6143(3) 0.29324(14) 0.47370(10) 0.0687(7) Uani 1 1 d . . . . .
N4 N 0.7792(3) 0.24802(16) 0.33405(11) 0.0570(7) Uani 1 1 d . . . . .
C4 C 0.4797(3) 0.47650(19) 0.52193(12) 0.0499(7) Uani 1 1 d . . . . .
N3 N 0.4953(4) 0.24849(19) 0.37682(12) 0.0648(8) Uani 1 1 d . . . . .
C3 C 0.5124(4) 0.39864(19) 0.52237(12) 0.0530(7) Uani 1 1 d . . . . .
C1 C 0.6231(4) 0.4119(2) 0.43337(13) 0.0549(8) Uani 1 1 d . . . . .
C5 C 0.4087(4) 0.5091(2) 0.56675(12) 0.0534(7) Uani 1 1 d . . . . .
C8 C 0.4727(4) 0.3543(2) 0.56681(13) 0.0603(8) Uani 1 1 d . . . . .
H8 H 0.494518 0.302959 0.566789 0.072 Uiso 1 1 calc R U . . .
N2 N 0.9037(4) 0.2714(2) 0.43841(13) 0.0752(9) Uani 1 1 d . . . . .
N1 N 0.7110(4) 0.16050(17) 0.41666(13) 0.0722(9) Uani 1 1 d . . . . .
C2 C 0.5832(4) 0.36646(19) 0.47679(13) 0.0540(7) Uani 1 1 d . . . . .
C7 C 0.4021(4) 0.3853(2) 0.61050(13) 0.0627(9) Uani 1 1 d . . . . .
C6 C 0.3689(4) 0.4621(2) 0.61000(13) 0.0603(8) Uani 1 1 d . . . . .
H6 H 0.319339 0.483064 0.638823 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8052(5) 0.2985(2) 0.29534(16) 0.0728(10) Uani 1 1 d . . . . .
H30 H 0.791202 0.349567 0.302318 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3610(5) 0.3355(2) 0.65872(15) 0.0769(11) Uani 1 1 d . . . . .
C26 C 0.7996(4) 0.1754(2) 0.32383(15) 0.0631(9) Uani 1 1 d . . . . .
C27 C 0.8455(5) 0.1502(3) 0.27438(17) 0.0762(11) Uani 1 1 d . . . . .
H27 H 0.859060 0.098962 0.268092 0.091 Uiso 1 1 calc R U . . .
C29 C 0.8522(6) 0.2767(3) 0.24561(17) 0.0873(13) Uani 1 1 d . . . . .
H29 H 0.871199 0.312520 0.219389 0.105 Uiso 1 1 calc R U . . .
C28 C 0.8706(5) 0.2015(3) 0.23513(17) 0.0870(13) Uani 1 1 d . . . . .
H28 H 0.900010 0.185719 0.201407 0.104 Uiso 1 1 calc R U . . .
C20 C 0.9397(6) 0.2072(3) 0.46325(17) 0.0871(13) Uani 1 1 d . . . . .
C17 C 0.4478(5) 0.1797(3) 0.38887(17) 0.0833(12) Uani 1 1 d . . . . .
C24 C 1.0032(6) 0.3281(3) 0.4368(2) 0.1000(15) Uani 1 1 d . . . . .
H24 H 0.976668 0.372714 0.419272 0.120 Uiso 1 1 calc R U . . .
C25 C 0.7701(7) 0.1224(2) 0.36868(18) 0.0954(16) Uani 1 1 d . . . . .
H25A H 0.697984 0.084670 0.356248 0.114 Uiso 1 1 calc R U . . .
H25B H 0.863179 0.096598 0.378780 0.114 Uiso 1 1 calc R U . . .
C13 C 0.4083(5) 0.2948(3) 0.34594(18) 0.0876(13) Uani 1 1 d . . . . .
H13 H 0.443227 0.343022 0.338399 0.105 Uiso 1 1 calc R U . . .
C19 C 0.8124(7) 0.1504(3) 0.46488(18) 0.0993(16) Uani 1 1 d . . . . .
H19A H 0.853213 0.099636 0.465431 0.119 Uiso 1 1 calc R U . . .
H19B H 0.755889 0.157665 0.497227 0.119 Uiso 1 1 calc R U . . .
C18 C 0.5539(6) 0.1370(2) 0.4264(2) 0.0948(15) Uani 1 1 d . . . . .
H18A H 0.529532 0.147576 0.463411 0.114 Uiso 1 1 calc R U . . .
H18B H 0.543065 0.083220 0.420372 0.114 Uiso 1 1 calc R U . . .
C21 C 1.0823(8) 0.1967(4) 0.4875(2) 0.121(2) Uani 1 1 d . . . . .
H21 H 1.107717 0.151379 0.504284 0.145 Uiso 1 1 calc R U . . .
C16 C 0.3056(8) 0.1548(4) 0.3687(3) 0.119(2) Uani 1 1 d . . . . .
H16 H 0.269428 0.106818 0.376150 0.143 Uiso 1 1 calc R U . . .
C14 C 0.2727(7) 0.2733(5) 0.3258(2) 0.116(2) Uani 1 1 d . . . . .
H14 H 0.215256 0.305830 0.304138 0.139 Uiso 1 1 calc R U . . .
C15 C 0.2225(7) 0.2054(6) 0.3372(3) 0.125(2) Uani 1 1 d . . . . .
H15 H 0.127958 0.190854 0.323764 0.150 Uiso 1 1 calc R U . . .
C22 C 1.1837(9) 0.2550(6) 0.4860(3) 0.138(3) Uani 1 1 d . . . . .
H22 H 1.279201 0.249690 0.502037 0.165 Uiso 1 1 calc R U . . .
O3 O 0.8342(16) 0.2380(4) 0.6014(4) 0.143(3) Uani 0.750(2) 1 d D U P A 1
C23 C 1.1440(8) 0.3211(5) 0.4608(3) 0.133(2) Uani 1 1 d . . . . .
H23 H 1.212023 0.361039 0.459899 0.160 Uiso 1 1 calc R U . . .
C31 C 0.7779(14) 0.1775(5) 0.6067(4) 0.137(2) Uani 0.750(2) 1 d D U P A 1
C10 C 0.2558(12) 0.3784(5) 0.6975(3) 0.122(3) Uani 0.750(2) 1 d . . P A 1
H10A H 0.187467 0.409843 0.676945 0.182 Uiso 0.750(2) 1 calc R U P A 1
H10B H 0.315804 0.409054 0.721651 0.182 Uiso 0.750(2) 1 calc R U P A 1
H10C H 0.199495 0.342538 0.717701 0.182 Uiso 0.750(2) 1 calc R U P A 1
C11 C 0.2541(16) 0.2716(6) 0.6375(4) 0.159(5) Uani 0.750(2) 1 d . . P A 1
H11A H 0.212850 0.245240 0.667438 0.239 Uiso 0.750(2) 1 calc R U P A 1
H11B H 0.309984 0.236894 0.616209 0.239 Uiso 0.750(2) 1 calc R U P A 1
H11C H 0.173577 0.293153 0.615967 0.239 Uiso 0.750(2) 1 calc R U P A 1
C12 C 0.4937(10) 0.3068(9) 0.6858(5) 0.160(6) Uani 0.750(2) 1 d . . P A 1
H12A H 0.553484 0.348116 0.699495 0.240 Uiso 0.750(2) 1 calc R U P A 1
H12B H 0.551422 0.278015 0.661087 0.240 Uiso 0.750(2) 1 calc R U P A 1
H12C H 0.465104 0.275113 0.715069 0.240 Uiso 0.750(2) 1 calc R U P A 1
C32 C 0.6773(16) 0.0650(7) 0.6755(4) 0.175(3) Uani 0.750(2) 1 d D U P A 1
O4 O 0.6627(15) 0.0509(6) 0.7217(3) 0.249(5) Uani 0.750(2) 1 d D U P A 1
O5 O 0.4114(13) 0.0835(6) 0.5563(4) 0.212(4) Uani 0.750(2) 1 d D U P A 1
C33 C 0.5385(14) 0.0818(6) 0.5762(4) 0.160(3) Uani 0.750(2) 1 d D U P A 1
O6 O 0.9225(14) -0.0128(6) 0.5661(5) 0.234(4) Uani 0.750(2) 1 d D U P A 1
C34 C 0.8107(18) 0.0234(7) 0.5768(6) 0.177(3) Uani 0.750(2) 1 d D U P A 1
C11A C 0.442(3) 0.2571(12) 0.6553(9) 0.092(7) Uani 0.250(2) 1 d . . P A 2
H11D H 0.443096 0.233316 0.689932 0.138 Uiso 0.250(2) 1 calc R U P A 2
H11E H 0.543374 0.264233 0.644056 0.138 Uiso 0.250(2) 1 calc R U P A 2
H11F H 0.388250 0.225667 0.629725 0.138 Uiso 0.250(2) 1 calc R U P A 2
C12A C 0.213(2) 0.3310(15) 0.6659(12) 0.096(7) Uani 0.250(2) 1 d . . P A 2
H12D H 0.180683 0.373989 0.685968 0.144 Uiso 0.250(2) 1 calc R U P A 2
H12E H 0.191272 0.285708 0.685395 0.144 Uiso 0.250(2) 1 calc R U P A 2
H12F H 0.160689 0.329915 0.631626 0.144 Uiso 0.250(2) 1 calc R U P A 2
C10A C 0.446(3) 0.3763(12) 0.7126(6) 0.092(6) Uani 0.250(2) 1 d . . P A 2
H10D H 0.386316 0.417774 0.724520 0.138 Uiso 0.250(2) 1 calc R U P A 2
H10E H 0.544030 0.394434 0.703097 0.138 Uiso 0.250(2) 1 calc R U P A 2
H10F H 0.457640 0.339931 0.741058 0.138 Uiso 0.250(2) 1 calc R U P A 2
Co Co 0.9120(8) 0.0629(3) 0.6129(2) 0.1775(19) Uani 0.250(2) 1 d D U P A 2
C39 C 0.849(3) 0.1543(9) 0.6058(11) 0.152(3) Uani 0.250(2) 1 d D U P A 2
C38 C 1.1088(18) 0.0671(16) 0.6178(13) 0.196(5) Uani 0.250(2) 1 d D U P A 2
C36 C 0.848(3) 0.0250(15) 0.6709(8) 0.183(4) Uani 0.250(2) 1 d D U P A 2
C40 C 0.858(4) 0.0108(15) 0.5583(9) 0.185(4) Uani 0.250(2) 1 d D U P A 2
O3A O 0.827(5) 0.2188(11) 0.6127(14) 0.141(5) Uani 0.250(2) 1 d D U P A 2
O4A O 0.882(3) 0.0018(14) 0.7153(8) 0.199(7) Uani 0.250(2) 1 d D U P A 2
O6A O 0.787(4) -0.0211(14) 0.5278(11) 0.195(5) Uani 0.250(2) 1 d . U P A 2
O5A O 1.244(2) 0.0734(14) 0.6119(15) 0.235(7) Uani 0.250(2) 1 d D 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 1.896(3) . ?
Co1 O2 1.930(3) . ?
Co1 N4 1.967(3) . ?
Co1 N3 1.971(3) . ?
Co1 N2 1.967(4) . ?
Co1 N1 2.008(3) . ?
Co2 C31 1.724(9) . ?
Co2 C32 1.700(9) . ?
Co2 C33 1.697(11) . ?
Co2 C34 1.692(10) . ?
O1 C1 1.342(4) . ?
O2 C2 1.329(4) . ?
N4 C30 1.341(5) . ?
N4 C26 1.326(4) . ?
C4 C4 1.428(6) 3_666 ?
C4 C3 1.410(5) . ?
C4 C5 1.421(5) . ?
N3 C17 1.328(5) . ?
N3 C13 1.351(5) . ?
C3 C8 1.411(4) . ?
C3 C2 1.432(5) . ?
C1 C5 1.428(5) 3_666 ?
C1 C2 1.402(4) . ?
C5 C6 1.414(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.385(5) . ?
N2 C20 1.329(6) . ?
N2 C24 1.340(6) . ?
N1 C25 1.482(5) . ?
N1 C19 1.489(6) . ?
N1 C18 1.482(6) . ?
C7 C6 1.393(5) . ?
C7 C9 1.543(4) . ?
C6 H6 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.374(5) . ?
C9 C10 1.559(9) . ?
C9 C11 1.560(10) . ?
C9 C12 1.432(9) . ?
C9 C11A 1.57(2) . ?
C9 C12A 1.332(19) . ?
C9 C10A 1.68(2) . ?
C26 C27 1.383(5) . ?
C26 C25 1.488(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.368(7) . ?
C28 H28 0.9300 . ?
C20 C19 1.513(8) . ?
C20 C21 1.397(8) . ?
C17 C18 1.509(7) . ?
C17 C16 1.414(7) . ?
C24 H24 0.9300 . ?
C24 C23 1.373(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.344(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.372(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.318(10) . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(11) . ?
O3 C31 1.192(11) . ?
C23 H23 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C32 O4 1.188(9) . ?
O5 C33 1.218(11) . ?
O6 C34 1.217(11) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
Co C39 1.720(15) . ?
Co C38 1.748(15) . ?
Co C36 1.706(15) . ?
Co C40 1.701(16) . ?
C39 O3A 1.174(16) . ?
C38 O5A 1.219(16) . ?
C36 O4A 1.209(15) . ?
C40 O6A 1.12(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 86.69(10) . . ?
O1 Co1 N4 94.77(11) . . ?
O1 Co1 N3 96.32(13) . . ?
O1 Co1 N2 97.08(14) . . ?
O1 Co1 N1 178.64(12) . . ?
O2 Co1 N4 177.29(12) . . ?
O2 Co1 N3 88.47(12) . . ?
O2 Co1 N2 90.41(13) . . ?
O2 Co1 N1 94.50(12) . . ?
N4 Co1 N3 89.10(12) . . ?
N4 Co1 N2 91.67(13) . . ?
N4 Co1 N1 84.01(12) . . ?
N3 Co1 N1 83.06(14) . . ?
N2 Co1 N3 166.46(15) . . ?
N2 Co1 N1 83.58(15) . . ?
C32 Co2 C31 109.3(5) . . ?
C33 Co2 C31 110.1(5) . . ?
C33 Co2 C32 107.8(6) . . ?
C34 Co2 C31 112.9(6) . . ?
C34 Co2 C32 114.7(6) . . ?
C34 Co2 C33 101.6(7) . . ?
C1 O1 Co1 109.6(2) . . ?
C2 O2 Co1 109.00(19) . . ?
C30 N4 Co1 124.9(3) . . ?
C26 N4 Co1 116.1(2) . . ?
C26 N4 C30 118.9(3) . . ?
C3 C4 C4 121.3(4) . 3_666 ?
C3 C4 C5 119.2(3) . . ?
C5 C4 C4 119.4(4) . 3_666 ?
C17 N3 Co1 114.4(3) . . ?
C17 N3 C13 120.4(4) . . ?
C13 N3 Co1 125.1(3) . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 C2 118.6(3) . . ?
C8 C3 C2 121.7(3) . . ?
O1 C1 C5 122.1(3) . 3_666 ?
O1 C1 C2 117.2(3) . . ?
C2 C1 C5 120.7(3) . 3_666 ?
C4 C5 C1 119.3(3) . 3_666 ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C1 121.7(3) . 3_666 ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C20 N2 Co1 114.2(3) . . ?
C20 N2 C24 120.5(5) . . ?
C24 N2 Co1 125.3(4) . . ?
C25 N1 Co1 110.5(2) . . ?
C25 N1 C19 112.0(4) . . ?
C19 N1 Co1 105.2(3) . . ?
C18 N1 Co1 105.0(3) . . ?
C18 N1 C25 111.2(4) . . ?
C18 N1 C19 112.5(4) . . ?
O2 C2 C3 122.1(3) . . ?
O2 C2 C1 117.3(3) . . ?
C1 C2 C3 120.6(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C9 120.5(3) . . ?
C6 C7 C9 120.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
N4 C30 H30 119.2 . . ?
N4 C30 C29 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C7 C9 C10 111.3(4) . . ?
C7 C9 C11 108.0(4) . . ?
C7 C9 C11A 110.2(7) . . ?
C7 C9 C10A 105.3(7) . . ?
C10 C9 C11 101.2(7) . . ?
C12 C9 C7 111.1(5) . . ?
C12 C9 C10 112.3(8) . . ?
C12 C9 C11 112.5(9) . . ?
C11A C9 C10A 103.2(13) . . ?
C12A C9 C7 113.4(10) . . ?
C12A C9 C11A 114.0(15) . . ?
C12A C9 C10A 109.9(17) . . ?
N4 C26 C27 122.0(4) . . ?
N4 C26 C25 116.1(3) . . ?
C27 C26 C25 121.8(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.5 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N2 C20 C19 114.4(4) . . ?
N2 C20 C21 121.1(6) . . ?
C21 C20 C19 124.5(5) . . ?
N3 C17 C18 113.8(4) . . ?
N3 C17 C16 119.5(5) . . ?
C16 C17 C18 126.6(5) . . ?
N2 C24 H24 119.6 . . ?
N2 C24 C23 120.7(6) . . ?
C23 C24 H24 119.6 . . ?
N1 C25 C26 113.1(3) . . ?
N1 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N3 C13 H13 119.0 . . ?
C14 C13 N3 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
N1 C19 C20 109.4(4) . . ?
N1 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
N1 C18 C17 109.2(3) . . ?
N1 C18 H18A 109.8 . . ?
N1 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.3(7) . . ?
C22 C21 H21 120.9 . . ?
C17 C16 H16 121.6 . . ?
C15 C16 C17 116.9(6) . . ?
C15 C16 H16 121.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.4(6) . . ?
C14 C15 H15 118.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C22 C23 H23 120.2 . . ?
O3 C31 Co2 175.0(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C32 Co2 177.2(13) . . ?
O5 C33 Co2 172.4(11) . . ?
O6 C34 Co2 156.7(17) . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C39 Co C38 106.6(9) . . ?
C36 Co C39 110.1(9) . . ?
C36 Co C38 108.4(9) . . ?
C40 Co C39 110.2(9) . . ?
C40 Co C38 109.7(9) . . ?
C40 Co C36 111.7(9) . . ?
O3A C39 Co 163(3) . . ?
O5A C38 Co 169(3) . . ?
O4A C36 Co 146(3) . . ?
O6A C40 Co 162(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C5 -176.1(3) . . . 3_666 ?
Co1 O1 C1 C2 2.6(4) . . . . ?
Co1 O2 C2 C3 177.3(2) . . . . ?
Co1 O2 C2 C1 -2.9(4) . . . . ?
Co1 N4 C30 C29 -176.0(3) . . . . ?
Co1 N4 C26 C27 175.8(3) . . . . ?
Co1 N4 C26 C25 -4.2(5) . . . . ?
Co1 N3 C17 C18 6.0(5) . . . . ?
Co1 N3 C17 C16 -177.0(3) . . . . ?
Co1 N3 C13 C14 176.5(4) . . . . ?
Co1 N2 C20 C19 -4.9(5) . . . . ?
Co1 N2 C20 C21 177.9(4) . . . . ?
Co1 N2 C24 C23 -178.8(4) . . . . ?
Co1 N1 C25 C26 -2.4(5) . . . . ?
Co1 N1 C19 C20 -38.3(4) . . . . ?
Co1 N1 C18 C17 40.1(4) . . . . ?
O1 C1 C2 O2 0.3(5) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
O2 Co1 O1 C1 -3.3(2) . . . . ?
N4 Co1 O1 C1 174.4(2) . . . . ?
N4 C30 C29 C28 1.0(7) . . . . ?
N4 C26 C27 C28 0.1(6) . . . . ?
N4 C26 C25 N1 4.3(6) . . . . ?
C4 C4 C3 C8 178.9(4) 3_666 . . . ?
C4 C4 C3 C2 -2.2(5) 3_666 . . . ?
C4 C4 C5 C1 1.1(5) 3_666 . . 3_666 ?
C4 C4 C5 C6 -180.0(3) 3_666 . . . ?
C4 C3 C8 C7 -0.1(5) . . . . ?
C4 C3 C2 O2 -178.4(3) . . . . ?
C4 C3 C2 C1 1.9(5) . . . . ?
C4 C5 C6 C7 2.2(5) . . . . ?
N3 Co1 O1 C1 84.8(2) . . . . ?
N3 C17 C18 N1 -31.7(5) . . . . ?
N3 C17 C16 C15 -0.5(7) . . . . ?
N3 C13 C14 C15 1.0(8) . . . . ?
C3 C4 C5 C1 179.3(3) . . . 3_666 ?
C3 C4 C5 C6 -1.8(5) . . . . ?
C3 C8 C7 C6 0.5(5) . . . . ?
C3 C8 C7 C9 -179.6(3) . . . . ?
C1 C5 C6 C7 -178.9(3) 3_666 . . . ?
C5 C4 C3 C8 0.8(5) . . . . ?
C5 C4 C3 C2 179.7(3) . . . . ?
C5 C1 C2 O2 179.0(3) 3_666 . . . ?
C5 C1 C2 C3 -1.2(5) 3_666 . . . ?
C8 C3 C2 O2 0.5(5) . . . . ?
C8 C3 C2 C1 -179.3(3) . . . . ?
C8 C7 C6 C5 -1.5(5) . . . . ?
C8 C7 C9 C10 -168.9(6) . . . . ?
C8 C7 C9 C11 -58.7(8) . . . . ?
C8 C7 C9 C12 65.1(9) . . . . ?
C8 C7 C9 C11A 12.8(14) . . . . ?
C8 C7 C9 C12A -116.3(17) . . . . ?
C8 C7 C9 C10A 123.5(9) . . . . ?
N2 Co1 O1 C1 -93.3(2) . . . . ?
N2 C20 C19 N1 29.9(5) . . . . ?
N2 C20 C21 C22 1.2(8) . . . . ?
N2 C24 C23 C22 0.9(9) . . . . ?
C2 C3 C8 C7 -179.0(3) . . . . ?
C6 C7 C9 C10 11.0(7) . . . . ?
C6 C7 C9 C11 121.2(7) . . . . ?
C6 C7 C9 C12 -114.9(9) . . . . ?
C6 C7 C9 C11A -167.2(13) . . . . ?
C6 C7 C9 C12A 63.6(17) . . . . ?
C6 C7 C9 C10A -56.5(10) . . . . ?
C30 N4 C26 C27 -0.6(6) . . . . ?
C30 N4 C26 C25 179.4(4) . . . . ?
C30 C29 C28 C27 -1.5(7) . . . . ?
C9 C7 C6 C5 178.5(3) . . . . ?
C26 N4 C30 C29 0.1(6) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C26 C25 N1 -175.6(4) . . . . ?
C20 N2 C24 C23 -0.1(7) . . . . ?
C20 C21 C22 C23 -0.4(10) . . . . ?
C17 N3 C13 C14 -0.9(6) . . . . ?
C17 C16 C15 C14 0.8(9) . . . . ?
C24 N2 C20 C19 176.1(4) . . . . ?
C24 N2 C20 C21 -1.0(6) . . . . ?
C25 N1 C19 C20 81.7(4) . . . . ?
C25 N1 C18 C17 -79.4(4) . . . . ?
C25 C26 C27 C28 -180.0(4) . . . . ?
C13 N3 C17 C18 -176.4(4) . . . . ?
C13 N3 C17 C16 0.6(6) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C19 N1 C25 C26 -119.4(5) . . . . ?
C19 N1 C18 C17 154.0(4) . . . . ?
C19 C20 C21 C22 -175.6(5) . . . . ?
C18 N1 C25 C26 113.8(5) . . . . ?
C18 N1 C19 C20 -152.1(4) . . . . ?
C18 C17 C16 C15 176.0(5) . . . . ?
C21 C20 C19 N1 -153.1(4) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C16 C17 C18 N1 151.5(4) . . . . ?
C31 Co2 C34 O6 60(3) . . . . ?
C32 Co2 C34 O6 -66(3) . . . . ?
C33 Co2 C34 O6 178(3) . . . . ?
C39 Co C38 O5A -70(15) . . . . ?
C39 Co C36 O4A -113(4) . . . . ?
C39 Co C40 O6A -71(10) . . . . ?
C38 Co C39 O3A -56(11) . . . . ?
C38 Co C36 O4A 4(5) . . . . ?
C38 Co C40 O6A 172(10) . . . . ?
C36 Co C39 O3A 61(11) . . . . ?
C36 Co C38 O5A 171(15) . . . . ?
C36 Co C40 O6A 52(10) . . . . ?
C40 Co C39 O3A -175(11) . . . . ?
C40 Co C38 O5A 49(15) . . . . ?
C40 Co C36 O4A 125(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_tpa298k             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 22 Note 
RESPONSE: The missing FCF reflections below theta(min) were 
caused by the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_metpa100k
_database_code_depnum_ccdc_archive 'CCDC 2287990'
loop_
_audit_author_name
_audit_author_address
'Yumeng Zhao '
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-08-10 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H62 Co2 N8 O4, 2(C4 Co O4)'
_chemical_formula_sum            'C70 H62 Co4 N8 O12'
_chemical_formula_weight         1442.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.477(2)
_cell_length_b                   15.1685(7)
_cell_length_c                   24.167(3)
_cell_angle_alpha                90
_cell_angle_beta                 135.18(3)
_cell_angle_gamma                90
_cell_volume                     3740.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7402
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.9950
_cell_measurement_theta_min      2.3920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33549
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.844
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  -8.00   0.50   27.97    --   -6.75  87.00  28.00   52
  2  ω    -36.00  19.00   0.50   27.97    --   -6.75 -87.00 -88.00  110
  3  ω    -15.00  36.00   0.50   27.97    --    3.31 -99.00-150.00  102
  4  ω     -6.00  20.00   0.50   27.97    --   -6.75 -99.00-180.00   52
  5  ω    -13.00  21.00   0.50   27.97    --   -6.75 -99.00 150.00   68
  6  ω     -9.00  66.00   0.50   27.97    --   -6.75  19.00  90.00  150
  7  ω     -6.00  19.00   0.50   27.97    --   -6.75  87.00  28.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4845
_reflns_number_total             9358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1286
_refine_ls_restrained_S_all      1.354
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3542
_refine_ls_wR_factor_ref         0.3994
_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. Restrained distances
 C12A-C9 \\sim C9-C12 \\sim C10A-C9 \\sim C10-C9 \\sim C9-C11A \\sim C9-C11
 with sigma of 0.02
 O5-O6 \\sim O5-O3 \\sim O5-O4 \\sim O6-O3 \\sim O6-O4 \\sim O3-O4
 with sigma of 0.02
 O4-C32 \\sim O3-C31 \\sim O6-C34 \\sim O5-C33
 with sigma of 0.02
 Co2-C34 \\sim Co2-C31 \\sim Co2-C32 \\sim Co2-C33
 with sigma of 0.02
 C33-C34 \\sim C33-C31 \\sim C33-C32 \\sim C34-C31 \\sim C34-C32 \\sim C31-C32
 with sigma of 0.02
3. Rigid bond restraints
 C15, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C10 \\sim C11A \\sim C12A \\sim C10A \\sim C9: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Co2 \\sim Co2A \\sim O3 \\sim O3A \\sim O4 \\sim O4A \\sim O5 \\sim O5A \\sim
O6 \\sim O6A \\sim C33 \\sim C33A \\sim C34 \\sim C32A \\sim C31 \\sim C31A
\\sim C32 \\sim C34A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(C12) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Same fragment restrains
{Co2, O3, O4, O5, O6, C33, C34, C31, C32} sigma for 1-2: 0.01, 1-3: 0.02
as in
{Co2A, O3A, O4A, O5A, O6A, C33A, C32A, C31A, C34A}
6. Others
 Sof(H13)=Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(1)
 Sof(H30)=Sof(C35)=Sof(H35D)=Sof(H35E)=Sof(H35F)=FVAR(1)
 Fixed Sof: C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11A(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) C12A(0.5) H12D(0.5) H12E(0.5) H12F(0.5) C10A(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) Co2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5)
 C33(0.5) C34(0.5) C31(0.5) C32(0.5) Co2A(0.5) O3A(0.5) O4A(0.5) O5A(0.5)
 O6A(0.5) C33A(0.5) C32A(0.5) C31A(0.5) C34A(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B), C19(H19A,H19B)
7.b Me refined with riding coordinates:
 C35A(H35A,H35B,H35C), C10A(H10D,H10E,H10F)
7.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29),
 C30(H30), C13(H13), C14(H14), C15(H15), C16(H16), C8(H8), C6(H6)
7.d Fitted hexagon refined as free rotating group:
 N4(C20,C21,C22,C23,C24), N2(C26,C27,C28,C29,C30), N3(C13,C14,C15,C16,C17)
7.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C11A(H11D,H11E,
 H11F), C12A(H12D,H12E,H12F), C35(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 0.91433(9) 0.55877(5) 0.79211(5) 0.0665(4) Uani 1 1 d . . . . .
O1 O 0.7235(5) 0.5309(3) 0.7204(3) 0.0796(12) Uani 1 1 d . . . . .
O2 O 0.8597(5) 0.5553(3) 0.6862(3) 0.0702(11) Uani 1 1 d . . . . .
N4 N 0.9549(5) 0.5753(3) 0.8928(2) 0.0809(16) Uani 1 1 d G . . . .
C20 C 1.0850(4) 0.5970(3) 0.9583(3) 0.085(2) Uani 1 1 d G . . . .
C21 C 1.1213(6) 0.6305(4) 1.0251(3) 0.130(4) Uani 1 1 d G . . . .
H21 H 1.210238 0.645356 1.069854 0.156 Uiso 1 1 calc R U . . .
C22 C 1.0276(8) 0.6421(5) 1.0263(3) 0.148(4) Uani 1 1 d G . . . .
H22 H 1.052414 0.664960 1.071947 0.177 Uiso 1 1 calc R U . . .
C23 C 0.8975(7) 0.6203(5) 0.9608(4) 0.154(5) Uani 1 1 d G . . . .
H23 H 0.833441 0.628292 0.961676 0.185 Uiso 1 1 calc R U . . .
C24 C 0.8612(5) 0.5869(4) 0.8941(3) 0.105(3) Uani 1 1 d G . . . .
H24 H 0.772289 0.572019 0.849313 0.126 Uiso 1 1 calc R U . . .
N2 N 0.9259(4) 0.7001(2) 0.7924(2) 0.0765(15) Uani 1 1 d G . . . .
C26 C 1.0513(4) 0.7305(3) 0.8339(3) 0.0729(16) Uani 1 1 d G . . . .
C27 C 1.0794(5) 0.8200(3) 0.8499(3) 0.096(2) Uani 1 1 d G . . . .
H27 H 1.165166 0.840779 0.878306 0.115 Uiso 1 1 calc R U . . .
C28 C 0.9821(6) 0.8790(2) 0.8243(3) 0.103(3) Uani 1 1 d G . . . .
H28 H 1.001349 0.940106 0.835223 0.123 Uiso 1 1 calc R U . . .
C29 C 0.8567(6) 0.8486(3) 0.7827(3) 0.093(2) Uani 1 1 d G . . . .
H29 H 0.790177 0.888878 0.765252 0.111 Uiso 1 1 calc R U . . .
C30 C 0.8286(4) 0.7591(3) 0.7668(3) 0.092(2) Uani 1 1 d G . . . .
H30 H 0.742821 0.738322 0.738363 0.110 Uiso 0.603(15) 1 calc R U P A 1
N1 N 1.1204(6) 0.5783(4) 0.8727(3) 0.0760(14) Uani 1 1 d . . . . .
N3 N 0.9883(5) 0.4266(2) 0.8183(3) 0.0849(18) Uani 1 1 d G . . . .
C13 C 0.9189(6) 0.3508(3) 0.8026(3) 0.102(3) Uani 1 1 d G . . . .
H13 H 0.830300 0.355095 0.776631 0.123 Uiso 0.397(15) 1 calc R U P A 2
C14 C 0.9793(8) 0.2689(2) 0.8248(4) 0.149(4) Uani 1 1 d G U . . .
H14 H 0.931848 0.217080 0.814065 0.179 Uiso 1 1 calc R U . . .
C15 C 1.1089(9) 0.2626(3) 0.8628(4) 0.183(5) Uani 1 1 d G U . . .
H15 H 1.150161 0.206600 0.877950 0.220 Uiso 1 1 calc R U . . .
C16 C 1.1783(6) 0.3384(4) 0.8785(4) 0.118(3) Uani 1 1 d G . . . .
H16 H 1.266927 0.334134 0.904400 0.141 Uiso 1 1 calc R U . . .
C17 C 1.1180(5) 0.4204(3) 0.8562(3) 0.090(2) Uani 1 1 d G . . . .
C5 C 0.4744(6) 0.5031(3) 0.4122(3) 0.0561(13) Uani 1 1 d . . . . .
C18 C 1.1764(9) 0.5027(5) 0.8635(5) 0.093(2) Uani 1 1 d . . . . .
H18A H 1.158963 0.512189 0.816297 0.112 Uiso 1 1 calc R U . . .
H18B H 1.272452 0.500166 0.909770 0.112 Uiso 1 1 calc R U . . .
C25 C 1.1389(7) 0.6644(5) 0.8524(5) 0.0842(19) Uani 1 1 d . . . . .
H25A H 1.229957 0.684718 0.897232 0.101 Uiso 1 1 calc R U . . .
H25B H 1.126678 0.656205 0.806906 0.101 Uiso 1 1 calc R U . . .
C35A C 0.704(3) 0.7281(15) 0.7236(17) 0.117(9) Uani 0.397(15) 1 d . . P A 2
H35A H 0.703171 0.663956 0.718401 0.176 Uiso 0.397(15) 1 calc R U P A 2
H35B H 0.678035 0.743002 0.750275 0.176 Uiso 0.397(15) 1 calc R U P A 2
H35C H 0.643415 0.755245 0.671436 0.176 Uiso 0.397(15) 1 calc R U P A 2
C11 C 0.761(2) 0.4819(14) 0.3981(12) 0.142(5) Uani 0.5 1 d D U P B 1
H11A H 0.685127 0.444112 0.373703 0.213 Uiso 0.5 1 calc R U P B 1
H11B H 0.841546 0.450810 0.442431 0.213 Uiso 0.5 1 calc R U P B 1
H11C H 0.762628 0.496399 0.359338 0.213 Uiso 0.5 1 calc R U P B 1
C12 C 0.8865(12) 0.6114(11) 0.4987(8) 0.090(3) Uani 0.5 1 d D U P B 1
H12A H 0.877232 0.655864 0.523857 0.135 Uiso 0.5 1 calc R U P B 1
H12B H 0.920497 0.639274 0.479449 0.135 Uiso 0.5 1 calc R U P B 1
H12C H 0.947503 0.565458 0.536844 0.135 Uiso 0.5 1 calc R U P B 1
C19 C 1.1796(8) 0.5754(5) 0.9543(4) 0.0851(19) Uani 1 1 d . . . . .
H19A H 1.215320 0.515678 0.976207 0.102 Uiso 1 1 calc R U . . .
H19B H 1.253519 0.617637 0.987371 0.102 Uiso 1 1 calc R U . . .
C10 C 0.6786(17) 0.6510(14) 0.3718(11) 0.125(5) Uani 0.5 1 d D U P B 1
H10A H 0.674690 0.698794 0.397382 0.187 Uiso 0.5 1 calc R U P B 1
H10B H 0.589402 0.634383 0.323011 0.187 Uiso 0.5 1 calc R U P B 1
H10C H 0.727163 0.670959 0.359772 0.187 Uiso 0.5 1 calc R U P B 1
C11A C 0.6576(16) 0.5543(16) 0.3374(8) 0.123(5) Uani 0.5 1 d D U P B 2
H11D H 0.586429 0.597701 0.307864 0.185 Uiso 0.5 1 calc R U P B 2
H11E H 0.620543 0.494731 0.323160 0.185 Uiso 0.5 1 calc R U P B 2
H11F H 0.708399 0.561254 0.324919 0.185 Uiso 0.5 1 calc R U P B 2
C12A C 0.827(3) 0.4776(15) 0.4512(15) 0.155(6) Uani 0.5 1 d D U P B 2
H12D H 0.763408 0.429571 0.419819 0.233 Uiso 0.5 1 calc R U P B 2
H12E H 0.883122 0.465416 0.507073 0.233 Uiso 0.5 1 calc R U P B 2
H12F H 0.880805 0.482098 0.440709 0.233 Uiso 0.5 1 calc R U P B 2
C10A C 0.772(2) 0.6712(12) 0.4355(14) 0.151(6) Uani 0.5 1 d D U P B 2
H10D H 0.819390 0.686486 0.421558 0.227 Uiso 0.5 1 calc R U P B 2
H10E H 0.687279 0.701478 0.399837 0.227 Uiso 0.5 1 calc R U P B 2
H10F H 0.823780 0.689641 0.489588 0.227 Uiso 0.5 1 calc R U P B 2
C35 C 0.789(3) 0.3555(15) 0.7597(15) 0.199(14) Uani 0.603(15) 1 d . . P A 1
H35D H 0.776443 0.346013 0.794399 0.298 Uiso 0.603(15) 1 calc R U P A 1
H35E H 0.740884 0.310025 0.718878 0.298 Uiso 0.603(15) 1 calc R U P A 1
H35F H 0.754745 0.413778 0.735258 0.298 Uiso 0.603(15) 1 calc R U P A 1
C1 C 0.6629(6) 0.5221(4) 0.6489(3) 0.0622(14) Uani 1 1 d . . . . .
C4 C 0.5356(6) 0.5086(3) 0.4904(3) 0.0551(12) Uani 1 1 d . . . . .
C3 C 0.6711(6) 0.5301(3) 0.5494(3) 0.0559(12) Uani 1 1 d . . . . .
C8 C 0.7365(7) 0.5495(4) 0.5272(4) 0.0677(15) Uani 1 1 d . . . . .
H8 H 0.826589 0.565121 0.566994 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6754(7) 0.5469(5) 0.4502(4) 0.0748(17) Uani 1 1 d . . . . .
C6 C 0.5466(6) 0.5221(4) 0.3942(3) 0.0654(14) Uani 1 1 d . . . . .
H6 H 0.503882 0.517559 0.341267 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7367(6) 0.5370(3) 0.6296(4) 0.0580(13) Uani 1 1 d . . . . .
C9 C 0.7497(7) 0.5691(7) 0.4281(5) 0.118(3) Uani 1 1 d D U . . .
Co2 Co 0.6007(2) 0.17830(18) 0.68224(13) 0.1089(9) Uani 0.5 1 d D U P C 1
O3 O 0.6424(15) 0.3019(10) 0.7891(7) 0.208(9) Uani 0.5 1 d D U P C 1
O4 O 0.8215(12) 0.0567(10) 0.7714(7) 0.093(4) Uani 0.5 1 d D U P C 1
O5 O 0.3613(13) 0.0700(11) 0.6098(11) 0.241(10) Uani 0.5 1 d D U P C 1
O6 O 0.5500(16) 0.2621(9) 0.5582(8) 0.217(10) Uani 0.5 1 d D U P C 1
C33 C 0.4621(13) 0.1116(11) 0.6463(11) 0.156(5) Uani 0.5 1 d D U P C 1
C34 C 0.5685(19) 0.2196(12) 0.6052(9) 0.147(6) Uani 0.5 1 d D U P C 1
C31 C 0.6317(16) 0.2564(11) 0.7460(8) 0.136(5) Uani 0.5 1 d D U P C 1
C32 C 0.7334(13) 0.1023(10) 0.7369(10) 0.096(4) Uani 0.5 1 d D U P C 1
Co2A Co 0.5399(3) 0.0600(2) 0.64593(15) 0.1350(11) Uani 0.5 1 d D U P D 2
O3A O 0.8143(11) 0.0768(11) 0.7839(7) 0.085(3) Uani 0.5 1 d D U P D 2
O4A O 0.5100(11) -0.0847(10) 0.5542(10) 0.184(7) Uani 0.5 1 d D U P D 2
O5A O 0.4203(13) -0.0205(14) 0.6992(9) 0.165(5) Uani 0.5 1 d D U P D 2
O6A O 0.3448(17) 0.1778(16) 0.5392(12) 0.224(8) Uani 0.5 1 d D U P D 2
C33A C 0.4694(16) 0.0062(13) 0.6773(10) 0.141(4) Uani 0.5 1 d D U P D 2
C32A C 0.4477(16) 0.1489(10) 0.5929(10) 0.148(5) Uani 0.5 1 d D U P D 2
C31A C 0.7029(11) 0.0800(11) 0.7280(8) 0.099(3) Uani 0.5 1 d D U P D 2
C34A C 0.5247(17) -0.0225(11) 0.5871(9) 0.133(4) Uani 0.5 1 d D U P D 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 2.006(5) . ?
Co1 O2 2.075(4) . ?
Co1 N4 2.075(3) . ?
Co1 N2 2.150(3) . ?
Co1 N1 2.131(6) . ?
Co1 N3 2.146(4) . ?
O1 C1 1.274(7) . ?
O2 C2 1.290(8) . ?
N4 C20 1.3900 . ?
N4 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 C19 1.477(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
N2 C26 1.3900 . ?
N2 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 C25 1.418(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C35A 1.37(3) . ?
N1 C18 1.508(9) . ?
N1 C25 1.484(9) . ?
N1 C19 1.493(9) . ?
N3 C13 1.3900 . ?
N3 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C13 C35 1.37(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 C18 1.447(9) . ?
C5 C1 1.454(8) 3_666 ?
C5 C4 1.410(7) . ?
C5 C6 1.418(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.571(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C9 1.565(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.571(14) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C11A C9 1.576(13) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C12A C9 1.613(15) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A C9 1.566(15) . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 0.9800 . ?
C1 C2 1.455(8) . ?
C4 C4 1.423(10) 3_666 ?
C4 C3 1.420(8) . ?
C3 C8 1.411(8) . ?
C3 C2 1.434(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.382(9) . ?
C7 C6 1.367(10) . ?
C7 C9 1.540(9) . ?
C6 H6 0.9500 . ?
Co2 C33 1.825(12) . ?
Co2 C34 1.687(12) . ?
Co2 C31 1.732(11) . ?
Co2 C32 1.778(11) . ?
O3 C31 1.164(11) . ?
O4 C32 1.137(12) . ?
O5 C33 1.216(13) . ?
O6 C34 1.159(13) . ?
Co2A C33A 1.838(13) . ?
Co2A C32A 1.677(13) . ?
Co2A C31A 1.719(12) . ?
Co2A C34A 1.787(12) . ?
O3A C31A 1.157(12) . ?
O4A C34A 1.152(14) . ?
O5A C33A 1.219(14) . ?
O6A C32A 1.163(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 80.97(17) . . ?
O1 Co1 N4 96.27(17) . . ?
O1 Co1 N2 105.63(19) . . ?
O1 Co1 N1 175.4(2) . . ?
O1 Co1 N3 98.7(2) . . ?
O2 Co1 N2 89.42(16) . . ?
O2 Co1 N1 101.1(2) . . ?
O2 Co1 N3 90.78(16) . . ?
N4 Co1 O2 173.25(19) . . ?
N4 Co1 N2 85.39(16) . . ?
N4 Co1 N1 82.1(2) . . ?
N4 Co1 N3 95.74(17) . . ?
N1 Co1 N2 78.63(19) . . ?
N1 Co1 N3 77.2(2) . . ?
N3 Co1 N2 155.40(19) . . ?
C1 O1 Co1 113.2(4) . . ?
C2 O2 Co1 110.2(3) . . ?
C20 N4 Co1 113.1(2) . . ?
C20 N4 C24 120.0 . . ?
C24 N4 Co1 124.9(3) . . ?
N4 C20 C21 120.0 . . ?
N4 C20 C19 116.3(4) . . ?
C21 C20 C19 123.5(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
N4 C24 H24 120.0 . . ?
C23 C24 N4 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 N2 Co1 113.1(2) . . ?
C26 N2 C30 120.0 . . ?
C30 N2 Co1 126.1(2) . . ?
N2 C26 C25 114.3(4) . . ?
C27 C26 N2 120.0 . . ?
C27 C26 C25 125.6(4) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
N2 C30 H30 120.0 . . ?
C29 C30 N2 120.0 . . ?
C29 C30 H30 120.0 . . ?
C35A C30 N2 119.1(10) . . ?
C35A C30 C29 120.9(10) . . ?
C18 N1 Co1 108.0(5) . . ?
C25 N1 Co1 106.5(4) . . ?
C25 N1 C18 112.3(6) . . ?
C25 N1 C19 113.2(5) . . ?
C19 N1 Co1 108.8(4) . . ?
C19 N1 C18 107.9(6) . . ?
C13 N3 Co1 125.4(3) . . ?
C13 N3 C17 120.0 . . ?
C17 N3 Co1 114.6(3) . . ?
N3 C13 H13 120.0 . . ?
N3 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C35 C13 N3 120.4(10) . . ?
C35 C13 C14 119.4(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
N3 C17 C18 114.9(5) . . ?
C16 C17 N3 120.0 . . ?
C16 C17 C18 124.9(5) . . ?
C4 C5 C1 118.9(4) . 3_666 ?
C4 C5 C6 120.0(5) . . ?
C6 C5 C1 121.1(5) . 3_666 ?
N1 C18 H18A 109.6 . . ?
N1 C18 H18B 109.6 . . ?
C17 C18 N1 110.3(6) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C26 C25 N1 113.3(5) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N1 C25 H25A 108.9 . . ?
N1 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C30 C35A H35A 109.5 . . ?
C30 C35A H35B 109.5 . . ?
C30 C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C20 C19 N1 113.0(6) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
C13 C35 H35D 109.5 . . ?
C13 C35 H35E 109.5 . . ?
C13 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
O1 C1 C5 122.3(5) . 3_666 ?
O1 C1 C2 117.6(5) . . ?
C5 C1 C2 120.1(5) 3_666 . ?
C5 C4 C4 120.9(7) . 3_666 ?
C5 C4 C3 117.8(5) . . ?
C3 C4 C4 121.3(6) . 3_666 ?
C4 C3 C2 119.5(5) . . ?
C8 C3 C4 119.2(5) . . ?
C8 C3 C2 121.2(6) . . ?
C3 C8 H8 118.5 . . ?
C7 C8 C3 123.0(6) . . ?
C7 C8 H8 118.5 . . ?
C8 C7 C9 121.6(6) . . ?
C6 C7 C8 117.5(6) . . ?
C6 C7 C9 121.0(6) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
O2 C2 C1 117.9(5) . . ?
O2 C2 C3 122.8(5) . . ?
C3 C2 C1 119.3(5) . . ?
C12 C9 C11 112.5(11) . . ?
C12 C9 C10 99.5(11) . . ?
C10 C9 C11 119.0(13) . . ?
C11A C9 C12A 93.1(12) . . ?
C10A C9 C11A 101.6(13) . . ?
C10A C9 C12A 140.8(15) . . ?
C7 C9 C11 107.5(10) . . ?
C7 C9 C12 111.6(7) . . ?
C7 C9 C10 106.5(8) . . ?
C7 C9 C11A 109.9(8) . . ?
C7 C9 C12A 100.0(11) . . ?
C7 C9 C10A 108.5(11) . . ?
C34 Co2 C33 109.3(7) . . ?
C34 Co2 C31 115.0(7) . . ?
C34 Co2 C32 111.5(7) . . ?
C31 Co2 C33 107.8(7) . . ?
C31 Co2 C32 108.7(6) . . ?
C32 Co2 C33 103.8(7) . . ?
O5 C33 Co2 168.8(19) . . ?
O6 C34 Co2 168.0(19) . . ?
O3 C31 Co2 171(2) . . ?
O4 C32 Co2 176.5(18) . . ?
C32A Co2A C33A 107.4(7) . . ?
C32A Co2A C31A 115.9(8) . . ?
C32A Co2A C34A 111.9(7) . . ?
C31A Co2A C33A 108.2(7) . . ?
C31A Co2A C34A 109.6(7) . . ?
C34A Co2A C33A 103.0(7) . . ?
O5A C33A Co2A 173.0(19) . . ?
O6A C32A Co2A 148.3(19) . . ?
O3A C31A Co2A 167.4(17) . . ?
O4A C34A Co2A 169(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C5 176.5(4) . . . 3_666 ?
Co1 O1 C1 C2 -2.7(7) . . . . ?
Co1 O2 C2 C1 -0.6(6) . . . . ?
Co1 O2 C2 C3 -180.0(4) . . . . ?
Co1 N4 C20 C21 164.8(3) . . . . ?
Co1 N4 C20 C19 -20.3(5) . . . . ?
Co1 N4 C24 C23 -162.8(4) . . . . ?
Co1 N2 C26 C27 -170.1(3) . . . . ?
Co1 N2 C26 C25 13.5(5) . . . . ?
Co1 N2 C30 C29 168.7(3) . . . . ?
Co1 N2 C30 C35A -13.5(13) . . . . ?
Co1 N1 C18 C17 -42.6(7) . . . . ?
Co1 N1 C25 C26 41.3(7) . . . . ?
Co1 N1 C19 C20 -23.8(6) . . . . ?
Co1 N3 C13 C14 -177.8(3) . . . . ?
Co1 N3 C13 C35 7.5(16) . . . . ?
Co1 N3 C17 C16 178.0(3) . . . . ?
Co1 N3 C17 C18 -6.8(5) . . . . ?
O1 C1 C2 O2 2.3(8) . . . . ?
O1 C1 C2 C3 -178.3(5) . . . . ?
N4 C20 C21 C22 0.0 . . . . ?
N4 C20 C19 N1 30.0(7) . . . . ?
C20 N4 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C19 N1 -155.2(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N4 0.0 . . . . ?
C24 N4 C20 C21 0.0 . . . . ?
C24 N4 C20 C19 174.9(5) . . . . ?
N2 C26 C27 C28 0.0 . . . . ?
N2 C26 C25 N1 -37.4(7) . . . . ?
C26 N2 C30 C29 0.0 . . . . ?
C26 N2 C30 C35A 177.9(13) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C25 N1 146.5(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 N2 0.0 . . . . ?
C28 C29 C30 C35A -177.8(13) . . . . ?
C30 N2 C26 C27 0.0 . . . . ?
C30 N2 C26 C25 -176.4(5) . . . . ?
N3 C13 C14 C15 0.0 . . . . ?
N3 C17 C18 N1 32.8(7) . . . . ?
C13 N3 C17 C16 0.0 . . . . ?
C13 N3 C17 C18 175.2(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 N3 0.0 . . . . ?
C15 C16 C17 C18 -174.6(6) . . . . ?
C16 C17 C18 N1 -152.3(4) . . . . ?
C17 N3 C13 C14 0.0 . . . . ?
C17 N3 C13 C35 -174.7(16) . . . . ?
C5 C1 C2 O2 -176.9(5) 3_666 . . . ?
C5 C1 C2 C3 2.5(8) 3_666 . . . ?
C5 C4 C3 C8 3.4(7) . . . . ?
C5 C4 C3 C2 179.5(5) . . . . ?
C18 N1 C25 C26 159.3(6) . . . . ?
C18 N1 C19 C20 -140.7(6) . . . . ?
C25 C26 C27 C28 176.0(6) . . . . ?
C25 N1 C18 C17 -159.7(6) . . . . ?
C25 N1 C19 C20 94.4(7) . . . . ?
C19 C20 C21 C22 -174.5(6) . . . . ?
C19 N1 C18 C17 74.9(8) . . . . ?
C19 N1 C25 C26 -78.3(8) . . . . ?
C35 C13 C14 C15 174.8(16) . . . . ?
C1 C5 C4 C4 -1.1(8) 3_666 . . 3_666 ?
C1 C5 C4 C3 177.7(5) 3_666 . . . ?
C1 C5 C6 C7 179.3(6) 3_666 . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C4 C4 C3 C8 -177.9(6) 3_666 . . . ?
C4 C4 C3 C2 -1.8(8) 3_666 . . . ?
C4 C3 C8 C7 -1.5(8) . . . . ?
C4 C3 C2 O2 179.2(5) . . . . ?
C4 C3 C2 C1 -0.1(8) . . . . ?
C3 C8 C7 C6 -1.5(9) . . . . ?
C3 C8 C7 C9 179.6(7) . . . . ?
C8 C3 C2 O2 -4.8(8) . . . . ?
C8 C3 C2 C1 175.9(5) . . . . ?
C8 C7 C6 C5 2.6(10) . . . . ?
C8 C7 C9 C11 112.5(11) . . . . ?
C8 C7 C9 C12 -11.3(12) . . . . ?
C8 C7 C9 C10 -118.9(11) . . . . ?
C8 C7 C9 C11A 176.3(11) . . . . ?
C8 C7 C9 C12A 79.3(12) . . . . ?
C8 C7 C9 C10A -73.4(12) . . . . ?
C6 C5 C4 C4 178.8(6) . . . 3_666 ?
C6 C5 C4 C3 -2.4(7) . . . . ?
C6 C7 C9 C11 -66.3(12) . . . . ?
C6 C7 C9 C12 169.9(9) . . . . ?
C6 C7 C9 C10 62.2(12) . . . . ?
C6 C7 C9 C11A -2.6(13) . . . . ?
C6 C7 C9 C12A -99.6(12) . . . . ?
C6 C7 C9 C10A 107.7(11) . . . . ?
C2 C3 C8 C7 -177.5(5) . . . . ?
C9 C7 C6 C5 -178.5(7) . . . . ?
C33 Co2 C34 O6 123(9) . . . . ?
C34 Co2 C33 O5 5(9) . . . . ?
C31 Co2 C33 O5 131(9) . . . . ?
C31 Co2 C34 O6 1(9) . . . . ?
C32 Co2 C33 O5 -114(9) . . . . ?
C32 Co2 C34 O6 -123(9) . . . . ?
C33A Co2A C32A O6A -57(4) . . . . ?
C33A Co2A C31A O3A 66(8) . . . . ?
C33A Co2A C34A O4A -12(9) . . . . ?
C32A Co2A C31A O3A -173(8) . . . . ?
C32A Co2A C34A O4A -127(9) . . . . ?
C31A Co2A C32A O6A -178(4) . . . . ?
C31A Co2A C34A O4A 103(9) . . . . ?
C34A Co2A C32A O6A 55(4) . . . . ?
C34A Co2A C31A O3A -46(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.026 0.691 0.457 10 0 ' '
2 0.026 0.809 0.957 10 0 ' '
3 0.392 0.713 0.593 76 25 ' '
4 0.392 0.787 0.093 76 25 ' '
5 0.612 0.213 0.909 77 25 ' '
6 0.612 0.287 0.409 77 25 ' '
7 0.985 0.191 0.046 9 0 ' '
8 0.986 0.309 0.546 9 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
# start Validation Reply Form
_vrf_PLAT084_metpa100k           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: We made attempts to obtain better structure for this crystal,
however, due to the poor quality of crystal the R2 value is high. The structure
is simila to other compounds which the different is only the number of methyl
on the tpa. We are confident the structural characterization is valid.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tpa-100
_database_code_depnum_ccdc_archive 'CCDC 2224738'
loop_
_audit_author_name
_audit_author_address
'Zhao Yumeng '
;Cambirdge Crystallographic Date Centre
China
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C60 H58 Co2 N8 O4, 2(C4 Co O4), 2(C7 H8)'
_chemical_formula_sum            'C82 H74 Co4 N8 O12'
_chemical_formula_weight         1599.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7470(5)
_cell_length_b                   17.2680(7)
_cell_length_c                   24.2915(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.161(4)
_cell_angle_gamma                90
_cell_volume                     3666.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      29.2180
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1652
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41709
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.695
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  31.00   0.50   35.00    --    0.10 -82.00 120.00  140
  2  ω    -59.00 -27.00   0.50   35.00    --    0.10 -82.00-120.00   64
  3  ω     -8.00  30.00   0.50   35.00    --    0.10 -82.00-120.00   76
  4  ω    -55.00 -30.00   0.50   35.00    --    0.10 -82.00-150.00   50
  5  ω    -60.00 -35.00   0.50   35.00    --    0.10 -82.00 -30.00   50
  6  ω    -12.00  13.00   0.50   35.00    --    0.10  38.00-150.00   50
  7  ω     11.00  37.00   0.50   35.00    --    0.10  57.00  60.00   52
  8  ω    -89.00 -38.00   0.50   35.00    --    0.10 -57.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          1
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6652
_reflns_number_total             9385
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.118
_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     535
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.065
_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)+(0.0868P)²+10.3287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1936
_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. Restrained distances
 C35-C41 \\sim C35-C37 \\sim C41-C37
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C41 \\sim C36A-C41A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C37-C41 \\sim C37A-C41A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C41-C35 \\sim C41A-C35A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(Co2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C41A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(C37A)=Sof(H37A)=
 Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=
 Sof(H41A)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C25(H25A,H25B)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38),
  C39(H39), C40(H40), C41(H41), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A),
 C41A(H41A)
5.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.70303(6) 0.73302(3) 0.40725(2) 0.01720(14) Uani 1 1 d . . . . .
O1 O 0.7024(3) 0.62672(13) 0.39296(10) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.6211(3) 0.71353(14) 0.47630(10) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.7034(4) 0.84532(19) 0.42030(13) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.9049(4) 0.7342(2) 0.44162(13) 0.0253(7) Uani 1 1 d . . . . .
N3 N 0.4981(4) 0.74950(17) 0.37855(13) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.7805(3) 0.75714(18) 0.33627(12) 0.0186(6) Uani 1 1 d . . . . .
C1 C 0.6325(4) 0.59118(19) 0.43505(14) 0.0161(7) Uani 1 1 d . . . . .
C2 C 0.5904(4) 0.63689(19) 0.47853(14) 0.0163(7) Uani 1 1 d . . . . .
C3 C 0.5129(4) 0.60403(19) 0.52416(13) 0.0151(6) Uani 1 1 d . . . . .
C4 C 0.4772(4) 0.52346(19) 0.52244(13) 0.0137(6) Uani 1 1 d . . . . .
C5 C 0.3980(4) 0.49013(19) 0.56675(13) 0.0153(6) Uani 1 1 d . . . . .
C6 C 0.3565(4) 0.5373(2) 0.61061(14) 0.0186(7) Uani 1 1 d . . . . .
H6 H 0.302698 0.514928 0.639906 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3916(4) 0.6163(2) 0.61273(14) 0.0181(7) Uani 1 1 d . . . . .
C8 C 0.4714(4) 0.6487(2) 0.56947(14) 0.0176(7) Uani 1 1 d . . . . .
H8 H 0.497923 0.702023 0.570823 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3484(5) 0.6670(2) 0.66198(15) 0.0233(8) Uani 1 1 d . . . . .
C10 C 0.2483(7) 0.6228(3) 0.7023(2) 0.0466(13) Uani 1 1 d . . . . .
H10A H 0.160152 0.600220 0.682104 0.070 Uiso 1 1 calc R U . . .
H10B H 0.212494 0.658700 0.730326 0.070 Uiso 1 1 calc R U . . .
H10C H 0.308725 0.581501 0.720247 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4900(6) 0.6952(4) 0.6919(2) 0.0541(15) Uani 1 1 d . . . . .
H11A H 0.549547 0.650867 0.705918 0.081 Uiso 1 1 calc R U . . .
H11B H 0.461687 0.728082 0.722833 0.081 Uiso 1 1 calc R U . . .
H11C H 0.551554 0.725286 0.666689 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2516(7) 0.7361(3) 0.6415(2) 0.0519(14) Uani 1 1 d . . . . .
H12A H 0.314501 0.770479 0.619627 0.078 Uiso 1 1 calc R U . . .
H12B H 0.214154 0.764590 0.673209 0.078 Uiso 1 1 calc R U . . .
H12C H 0.164517 0.717352 0.618743 0.078 Uiso 1 1 calc R U . . .
C13 C 1.0073(5) 0.6764(3) 0.44131(17) 0.0310(9) Uani 1 1 d . . . . .
H13 H 0.982429 0.629362 0.422798 0.037 Uiso 1 1 calc R U . . .
C14 C 1.1493(6) 0.6850(3) 0.4679(2) 0.0472(13) Uani 1 1 d . . . . .
H14 H 1.220914 0.643647 0.468328 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1857(6) 0.7542(4) 0.4937(2) 0.0502(15) Uani 1 1 d . . . . .
H15 H 1.283611 0.761274 0.511192 0.060 Uiso 1 1 calc R U . . .
C16 C 1.0798(6) 0.8125(3) 0.49381(19) 0.0446(13) Uani 1 1 d . . . . .
H16 H 1.103175 0.860152 0.511723 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9375(5) 0.8013(3) 0.46751(16) 0.0318(9) Uani 1 1 d . . . . .
C18 C 0.8079(6) 0.8581(3) 0.46924(18) 0.0360(10) Uani 1 1 d . . . . .
H18A H 0.751571 0.850777 0.503442 0.043 Uiso 1 1 calc R U . . .
H18B H 0.848254 0.911663 0.468943 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5396(5) 0.8647(2) 0.43067(19) 0.0325(10) Uani 1 1 d . . . . .
H19A H 0.516234 0.852247 0.469238 0.039 Uiso 1 1 calc R U . . .
H19B H 0.521285 0.920687 0.424594 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4403(5) 0.8186(2) 0.39224(17) 0.0295(9) Uani 1 1 d . . . . .
C21 C 0.2960(6) 0.8413(3) 0.3727(2) 0.0410(12) Uani 1 1 d . . . . .
H21 H 0.256942 0.891043 0.381225 0.049 Uiso 1 1 calc R U . . .
C22 C 0.2098(5) 0.7896(3) 0.3406(2) 0.0414(12) Uani 1 1 d . . . . .
H22 H 0.110116 0.803670 0.327190 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2681(5) 0.7188(3) 0.32814(19) 0.0354(10) Uani 1 1 d . . . . .
H23 H 0.209201 0.682884 0.306653 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4148(5) 0.7000(2) 0.34736(16) 0.0255(8) Uani 1 1 d . . . . .
H24 H 0.456951 0.651172 0.338226 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7576(6) 0.8872(2) 0.37074(18) 0.0361(11) Uani 1 1 d . . . . .
H25A H 0.676940 0.923464 0.357242 0.043 Uiso 1 1 calc R U . . .
H25B H 0.849413 0.918070 0.381392 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7959(4) 0.8329(2) 0.32528(16) 0.0227(8) Uani 1 1 d . . . . .
C27 C 0.8440(5) 0.8588(2) 0.27479(16) 0.0276(9) Uani 1 1 d . . . . .
H27 H 0.855963 0.912558 0.267984 0.033 Uiso 1 1 calc R U . . .
C28 C 0.8742(5) 0.8053(3) 0.23469(17) 0.0324(9) Uani 1 1 d . . . . .
H28 H 0.905085 0.821828 0.199495 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8591(5) 0.7273(3) 0.24612(17) 0.0318(9) Uani 1 1 d . . . . .
H29 H 0.880776 0.689632 0.219029 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8120(4) 0.7048(2) 0.29756(15) 0.0240(8) Uani 1 1 d . . . . .
H30 H 0.801834 0.651183 0.305531 0.029 Uiso 1 1 calc R U . . .
Co2 Co 0.69543(10) 0.90916(4) 0.61469(3) 0.0453(2) Uani 1 1 d . U . . .
O3 O 0.3948(5) 0.9219(2) 0.5594(2) 0.0635(11) Uani 1 1 d . U . . .
O4 O 0.9273(6) 1.0069(3) 0.5687(3) 0.0890(17) Uani 1 1 d . U . . .
O5 O 0.8243(4) 0.7541(2) 0.60475(14) 0.0420(8) Uani 1 1 d . U . . .
O6 O 0.6662(10) 0.9432(4) 0.7312(2) 0.138(3) Uani 1 1 d . U . . .
C31 C 0.5127(7) 0.9171(3) 0.5807(2) 0.0462(12) Uani 1 1 d . U . . .
C32 C 0.8335(8) 0.9690(3) 0.5870(3) 0.0611(16) Uani 1 1 d . U . . .
C33 C 0.7722(6) 0.8134(3) 0.60871(19) 0.0398(11) Uani 1 1 d . U . . .
C34 C 0.6761(10) 0.9312(4) 0.6844(3) 0.080(2) Uani 1 1 d . U . . .
C35 C 0.1909(15) 0.4847(7) 0.3778(4) 0.055(4) Uani 0.490(10) 1 d D U P A 1
H35A H 0.249450 0.436268 0.379433 0.082 Uiso 0.490(10) 1 calc R U P A 1
H35B H 0.086967 0.475104 0.389868 0.082 Uiso 0.490(10) 1 calc R U P A 1
H35C H 0.240986 0.523213 0.401922 0.082 Uiso 0.490(10) 1 calc R U P A 1
C36 C 0.1836(8) 0.5146(4) 0.3190(3) 0.038(3) Uani 0.490(10) 1 d DG U P A 1
C37 C 0.3177(7) 0.5238(6) 0.2908(4) 0.049(4) Uani 0.490(10) 1 d DG U P A 1
H37 H 0.413830 0.513183 0.308721 0.059 Uiso 0.490(10) 1 calc R U P A 1
C38 C 0.3112(10) 0.5483(6) 0.2362(4) 0.070(4) Uani 0.490(10) 1 d DG U P A 1
H38 H 0.402898 0.554545 0.216925 0.084 Uiso 0.490(10) 1 calc R U P A 1
C39 C 0.1707(12) 0.5638(5) 0.2099(3) 0.063(4) Uani 0.490(10) 1 d DG U P A 1
H39 H 0.166214 0.580580 0.172678 0.076 Uiso 0.490(10) 1 calc R U P A 1
C40 C 0.0365(9) 0.5547(5) 0.2382(3) 0.060(4) Uani 0.490(10) 1 d DG U P A 1
H40 H -0.059540 0.565253 0.220228 0.072 Uiso 0.490(10) 1 calc R U P A 1
C41 C 0.0430(7) 0.5301(5) 0.2927(3) 0.034(3) Uani 0.490(10) 1 d DG U P A 1
H41 H -0.048612 0.523891 0.312025 0.041 Uiso 0.490(10) 1 calc R U P A 1
C35A C 0.0716(19) 0.4628(8) 0.4099(7) 0.120(7) Uani 0.510(10) 1 d D U P A 2
H35D H 0.077549 0.406158 0.409778 0.179 Uiso 0.510(10) 1 calc R U P A 2
H35E H -0.033878 0.478895 0.415950 0.179 Uiso 0.510(10) 1 calc R U P A 2
H35F H 0.139207 0.483351 0.439543 0.179 Uiso 0.510(10) 1 calc R U P A 2
C36A C 0.1245(10) 0.4960(5) 0.3514(5) 0.043(3) Uani 0.510(10) 1 d D U P A 2
C37A C 0.2753(14) 0.4927(7) 0.3443(6) 0.070(4) Uani 0.510(10) 1 d D U P A 2
H37A H 0.340437 0.472559 0.373000 0.083 Uiso 0.510(10) 1 calc R U P A 2
C38A C 0.341(2) 0.5187(14) 0.2944(7) 0.092(8) Uani 0.510(10) 1 d D U P A 2
H38A H 0.447698 0.513219 0.289317 0.110 Uiso 0.510(10) 1 calc R U P A 2
C39A C 0.2463(16) 0.5525(10) 0.2530(7) 0.082(5) Uani 0.510(10) 1 d D U P A 2
H39A H 0.285975 0.572530 0.220015 0.099 Uiso 0.510(10) 1 calc R U P A 2
C40A C 0.0915(15) 0.5549(9) 0.2632(7) 0.071(4) Uani 0.510(10) 1 d D U P A 2
H40A H 0.021093 0.574351 0.235854 0.086 Uiso 0.510(10) 1 calc R U P A 2
C41A C 0.039(2) 0.5287(12) 0.3136(7) 0.094(6) Uani 0.510(10) 1 d D U P A 2
H41A H -0.066870 0.535349 0.320509 0.113 Uiso 0.510(10) 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 1.868(2) . ?
Co1 O2 1.879(2) . ?
Co1 N1 1.965(3) . ?
Co1 N2 1.925(3) . ?
Co1 N3 1.920(3) . ?
Co1 N4 1.922(3) . ?
O1 C1 1.358(4) . ?
O2 C2 1.352(4) . ?
N1 C18 1.489(6) . ?
N1 C19 1.502(6) . ?
N1 C25 1.497(5) . ?
N2 C13 1.342(6) . ?
N2 C17 1.344(6) . ?
N3 C20 1.344(5) . ?
N3 C24 1.339(5) . ?
N4 C26 1.344(5) . ?
N4 C30 1.341(5) . ?
C1 C2 1.380(5) . ?
C1 C5 1.430(5) 3_666 ?
C2 C3 1.438(5) . ?
C3 C4 1.426(4) . ?
C3 C8 1.403(5) . ?
C4 C4 1.427(6) 3_666 ?
C4 C5 1.423(4) . ?
C5 C6 1.400(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(5) . ?
C7 C8 1.400(5) . ?
C7 C9 1.541(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.540(6) . ?
C9 C11 1.495(6) . ?
C9 C12 1.535(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.385(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(7) . ?
C17 C18 1.501(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.482(6) . ?
C20 C21 1.387(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.496(6) . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
Co2 C31 1.776(7) . ?
Co2 C32 1.744(7) . ?
Co2 C33 1.793(5) . ?
Co2 C34 1.751(7) . ?
O3 C31 1.140(7) . ?
O4 C32 1.151(8) . ?
O5 C33 1.127(6) . ?
O6 C34 1.161(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.517(11) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C36A 1.616(17) . ?
C36A C37A 1.338(13) . ?
C36A C41A 1.294(15) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.434(16) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.405(15) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.386(14) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.402(15) . ?
C41A H41A 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
O1 Co1 O2 89.50(10) . . ?
O1 Co1 N1 178.58(12) . . ?
O1 Co1 N2 95.00(14) . . ?
O1 Co1 N3 94.71(12) . . ?
O1 Co1 N4 92.57(12) . . ?
O2 Co1 N1 91.79(12) . . ?
O2 Co1 N2 89.39(12) . . ?
O2 Co1 N3 88.19(12) . . ?
O2 Co1 N4 177.28(12) . . ?
N2 Co1 N1 85.62(15) . . ?
N3 Co1 N1 84.73(14) . . ?
N3 Co1 N2 169.97(14) . . ?
N3 Co1 N4 89.87(13) . . ?
N4 Co1 N1 86.12(13) . . ?
N4 Co1 N2 92.19(13) . . ?
C1 O1 Co1 107.6(2) . . ?
C2 O2 Co1 107.1(2) . . ?
C18 N1 Co1 105.8(3) . . ?
C18 N1 C19 113.2(3) . . ?
C18 N1 C25 111.5(3) . . ?
C19 N1 Co1 104.6(2) . . ?
C25 N1 Co1 110.2(2) . . ?
C25 N1 C19 111.1(3) . . ?
C13 N2 Co1 126.3(3) . . ?
C13 N2 C17 120.9(4) . . ?
C17 N2 Co1 112.8(3) . . ?
C20 N3 Co1 113.4(3) . . ?
C24 N3 Co1 126.3(3) . . ?
C24 N3 C20 120.3(4) . . ?
C26 N4 Co1 115.5(3) . . ?
C30 N4 Co1 124.9(3) . . ?
C30 N4 C26 119.5(3) . . ?
O1 C1 C2 117.3(3) . . ?
O1 C1 C5 120.6(3) . 3_666 ?
C2 C1 C5 122.0(3) . 3_666 ?
O2 C2 C1 118.1(3) . . ?
O2 C2 C3 121.2(3) . . ?
C1 C2 C3 120.8(3) . . ?
C4 C3 C2 118.1(3) . . ?
C8 C3 C2 122.1(3) . . ?
C8 C3 C4 119.8(3) . . ?
C3 C4 C4 120.6(4) . 3_666 ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C4 120.4(4) . 3_666 ?
C4 C5 C1 118.0(3) . 3_666 ?
C6 C5 C1 122.8(3) . 3_666 ?
C6 C5 C4 119.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 C9 121.5(3) . . ?
C8 C7 C9 120.0(3) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C7 112.0(3) . . ?
C11 C9 C7 109.9(3) . . ?
C11 C9 C10 109.4(4) . . ?
C11 C9 C12 109.9(4) . . ?
C12 C9 C7 109.8(3) . . ?
C12 C9 C10 105.7(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13 119.8 . . ?
N2 C13 C14 120.3(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 120.3(5) . . ?
N2 C17 C18 115.4(4) . . ?
C16 C17 C18 124.1(4) . . ?
N1 C18 C17 108.8(3) . . ?
N1 C18 H18A 109.9 . . ?
N1 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N1 C19 H19A 110.0 . . ?
N1 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 N1 108.4(3) . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N3 C20 C19 114.5(4) . . ?
N3 C20 C21 120.8(4) . . ?
C21 C20 C19 124.6(4) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(4) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
N3 C24 C23 121.2(4) . . ?
N3 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N1 C25 H25A 109.2 . . ?
N1 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 N1 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
N4 C26 C25 115.9(3) . . ?
N4 C26 C27 121.7(4) . . ?
C27 C26 C25 122.4(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
N4 C30 C29 121.2(4) . . ?
N4 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C31 Co2 C33 111.5(2) . . ?
C32 Co2 C31 113.5(3) . . ?
C32 Co2 C33 104.4(3) . . ?
C32 Co2 C34 109.8(4) . . ?
C34 Co2 C31 108.4(3) . . ?
C34 Co2 C33 109.2(3) . . ?
O3 C31 Co2 179.3(5) . . ?
O4 C32 Co2 178.2(6) . . ?
O5 C33 Co2 178.1(5) . . ?
O6 C34 Co2 177.5(7) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 C41 120.0 . . ?
C41 C36 C35 120.2(6) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 H41 120.0 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C36A C35A H35D 109.5 . . ?
C36A C35A H35E 109.5 . . ?
C36A C35A H35F 109.5 . . ?
C37A C36A C35A 114.5(12) . . ?
C41A C36A C35A 126.9(11) . . ?
C41A C36A C37A 118.4(14) . . ?
C36A C37A H37A 119.2 . . ?
C36A C37A C38A 121.7(14) . . ?
C38A C37A H37A 119.2 . . ?
C37A C38A H38A 120.3 . . ?
C39A C38A C37A 119.4(16) . . ?
C39A C38A H38A 120.3 . . ?
C38A C39A H39A 122.0 . . ?
C40A C39A C38A 116.0(15) . . ?
C40A C39A H39A 122.0 . . ?
C39A C40A H40A 119.9 . . ?
C39A C40A C41A 120.3(14) . . ?
C41A C40A H40A 119.9 . . ?
C36A C41A C40A 123.9(16) . . ?
C36A C41A H41A 118.0 . . ?
C40A C41A H41A 118.0 . . ?

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 O1 C1 C2 -4.7(4) . . . . ?
Co1 O1 C1 C5 174.2(3) . . . 3_666 ?
Co1 O2 C2 C1 4.4(4) . . . . ?
Co1 O2 C2 C3 -174.1(3) . . . . ?
Co1 N1 C18 C17 35.6(4) . . . . ?
Co1 N1 C19 C20 -39.6(3) . . . . ?
Co1 N1 C25 C26 0.2(5) . . . . ?
Co1 N2 C13 C14 -180.0(3) . . . . ?
Co1 N2 C17 C16 -179.0(3) . . . . ?
Co1 N2 C17 C18 5.5(4) . . . . ?
Co1 N3 C20 C19 -5.4(4) . . . . ?
Co1 N3 C20 C21 177.0(3) . . . . ?
Co1 N3 C24 C23 -178.9(3) . . . . ?
Co1 N4 C26 C25 2.7(5) . . . . ?
Co1 N4 C26 C27 -177.1(3) . . . . ?
Co1 N4 C30 C29 176.2(3) . . . . ?
O1 Co1 O2 C2 -5.6(2) . . . . ?
O1 C1 C2 O2 0.2(5) . . . . ?
O1 C1 C2 C3 178.7(3) . . . . ?
O2 Co1 O1 C1 5.7(2) . . . . ?
O2 C2 C3 C4 176.8(3) . . . . ?
O2 C2 C3 C8 -2.8(5) . . . . ?
N1 Co1 O2 C2 173.8(2) . . . . ?
N1 C19 C20 N3 30.9(5) . . . . ?
N1 C19 C20 C21 -151.7(4) . . . . ?
N1 C25 C26 N4 -1.9(6) . . . . ?
N1 C25 C26 C27 178.0(4) . . . . ?
N2 Co1 O1 C1 95.1(2) . . . . ?
N2 Co1 O2 C2 -100.6(2) . . . . ?
N2 C13 C14 C15 -1.4(7) . . . . ?
N2 C17 C18 N1 -28.2(5) . . . . ?
N3 Co1 O1 C1 -82.4(2) . . . . ?
N3 Co1 O2 C2 89.1(2) . . . . ?
N3 C20 C21 C22 2.6(6) . . . . ?
N4 Co1 O1 C1 -172.5(2) . . . . ?
N4 C26 C27 C28 1.1(6) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C8 178.7(3) . . . . ?
C1 C5 C6 C7 177.8(3) 3_666 . . . ?
C2 C3 C4 C4 2.4(6) . . . 3_666 ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C2 C3 C8 C7 177.9(3) . . . . ?
C3 C4 C5 C1 -178.1(3) . . . 3_666 ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C3 C8 C7 -1.7(5) . . . . ?
C4 C4 C5 C1 0.6(6) 3_666 . . 3_666 ?
C4 C4 C5 C6 179.1(4) 3_666 . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C5 C1 C2 O2 -178.7(3) 3_666 . . . ?
C5 C1 C2 C3 -0.2(5) 3_666 . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C5 C6 C7 C9 -178.5(3) . . . . ?
C6 C7 C8 C3 1.4(6) . . . . ?
C6 C7 C9 C10 -7.1(6) . . . . ?
C6 C7 C9 C11 114.7(5) . . . . ?
C6 C7 C9 C12 -124.3(4) . . . . ?
C8 C3 C4 C4 -178.0(4) . . . 3_666 ?
C8 C3 C4 C5 0.7(5) . . . . ?
C8 C7 C9 C10 174.6(4) . . . . ?
C8 C7 C9 C11 -63.6(5) . . . . ?
C8 C7 C9 C12 57.4(5) . . . . ?
C9 C7 C8 C3 179.7(3) . . . . ?
C13 N2 C17 C16 1.1(6) . . . . ?
C13 N2 C17 C18 -174.4(4) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 N2 -0.8(6) . . . . ?
C15 C16 C17 C18 174.3(4) . . . . ?
C16 C17 C18 N1 156.5(4) . . . . ?
C17 N2 C13 C14 0.0(6) . . . . ?
C18 N1 C19 C20 -154.3(3) . . . . ?
C18 N1 C25 C26 117.4(4) . . . . ?
C19 N1 C18 C17 149.5(3) . . . . ?
C19 N1 C25 C26 -115.3(4) . . . . ?
C19 C20 C21 C22 -174.7(4) . . . . ?
C20 N3 C24 C23 0.5(5) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C22 C23 C24 N3 1.3(6) . . . . ?
C24 N3 C20 C19 175.1(3) . . . . ?
C24 N3 C20 C21 -2.4(6) . . . . ?
C25 N1 C18 C17 -84.3(4) . . . . ?
C25 N1 C19 C20 79.3(4) . . . . ?
C25 C26 C27 C28 -178.7(4) . . . . ?
C26 N4 C30 C29 -0.5(6) . . . . ?
C26 C27 C28 C29 -1.4(6) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C29 C30 N4 0.2(6) . . . . ?
C30 N4 C26 C25 179.7(4) . . . . ?
C30 N4 C26 C27 -0.1(6) . . . . ?
C35 C36 C37 C38 177.5(8) . . . . ?
C35 C36 C41 C40 -177.5(8) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C35A C36A C37A C38A 179.2(15) . . . . ?
C35A C36A C41A C40A -178.8(14) . . . . ?
C36A C37A C38A C39A 4(3) . . . . ?
C37A C36A C41A C40A 6(2) . . . . ?
C37A C38A C39A C40A -3(3) . . . . ?
C38A C39A C40A C41A 4(2) . . . . ?
C39A C40A C41A C36A -5(3) . . . . ?
C41A C36A C37A C38A -5(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
;
# start Validation Reply Form
_vrf_PLAT910_tpa-100             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: The missing FCF reflections below theta(min) were caused by the high 
beamstop theta(min) limit set.
;
# end Validation Reply Form
