# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_36_teeda_100K
_audit_block_doi                 10.5517/ccdc.csd.cc2jtww4
_database_code_depnum_ccdc_archive 'CCDC 2348587'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.0783(9)
_cell_length_b                   10.0110(5)
_cell_length_c                   18.7804(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3774.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24184
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      29.9180
_cell_measurement_theta_min      2.8540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38800
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00   4.00   0.50    2.00    --  -12.82  81.00 166.00   94
  2  ω    -12.00  44.00   0.50    2.00    --   13.21 -81.00  43.00  112
  3  ω    -52.00   5.00   0.50    2.00    --  -12.82 -57.00  90.00  114
  4  ω     21.00  70.00   0.50    2.00    --  -12.82  19.00  90.00   98
  5  ω    -49.00   9.00   0.50    2.00    --  -12.82 -57.00 -30.00  116
  6  ω     21.00  70.00   0.50    2.00    --  -12.82  19.00  30.00   98
  7  ω     -9.00  48.00   0.50    2.00    --   13.21  57.00   0.00  114
  8  ω      1.00  51.00   0.50    2.00    --   13.21 -99.00-120.00  100
  9  ω    -16.00  33.00   0.50    2.00    --   13.21 -77.00 -30.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076116000
_diffrn_orient_matrix_UB_12      0.0679587000
_diffrn_orient_matrix_UB_13      -0.0067007000
_diffrn_orient_matrix_UB_21      0.0294266000
_diffrn_orient_matrix_UB_22      0.0061013000
_diffrn_orient_matrix_UB_23      -0.0206118000
_diffrn_orient_matrix_UB_31      -0.0180158000
_diffrn_orient_matrix_UB_32      -0.0187716000
_diffrn_orient_matrix_UB_33      -0.0309971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                7887
_reflns_number_total             8514
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.034
_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)+(0.0590P)²+1.2359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51397
 0.48603
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C19(H19A,
 H19B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C31(H31A,H31B,H31C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C41(H41A,H41B,H41C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C),
 C45(H45A,H45B,H45C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C)
;
_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 0.56723(2) 0.45349(3) 0.53872(2) 0.01939(10) Uani 1 1 d . . . . .
O3 O 0.62158(11) 0.5207(2) 0.46459(11) 0.0210(4) Uani 1 1 d . . . . .
O1 O 0.51988(11) 0.3528(2) 0.46674(11) 0.0263(5) Uani 1 1 d . . . . .
O4 O 0.63017(12) 0.5377(2) 0.60155(12) 0.0241(5) Uani 1 1 d . . . . .
O2 O 0.62375(9) 0.29994(19) 0.54243(13) 0.0253(4) Uani 1 1 d . . . . .
N2 N 0.50319(14) 0.3826(3) 0.62006(14) 0.0277(6) Uani 1 1 d . . . . .
N1 N 0.50722(11) 0.6249(2) 0.53627(17) 0.0268(5) Uani 1 1 d . . . . .
C4 C 0.68628(17) 0.5650(3) 0.56545(18) 0.0243(7) Uani 1 1 d . . . . .
C1 C 0.55592(15) 0.2491(3) 0.44587(16) 0.0258(6) Uani 1 1 d . . . . .
C30 C 0.47504(16) 0.1902(4) 0.34373(17) 0.0327(7) Uani 1 1 d . . . . .
C34 C 0.72412(18) 0.0927(4) 0.5127(2) 0.0370(8) Uani 1 1 d . . . . .
C42 C 0.72808(18) 0.5774(4) 0.36161(18) 0.0332(7) Uani 1 1 d . . . . .
C38 C 0.75377(16) 0.6127(3) 0.67982(16) 0.0287(7) Uani 1 1 d . . . . .
C22 C 0.45662(19) 0.6230(4) 0.47660(19) 0.0346(8) Uani 1 1 d . . . . .
H22A H 0.435770 0.533399 0.475045 0.042 Uiso 1 1 calc R U . . .
H22B H 0.421151 0.688366 0.487783 0.042 Uiso 1 1 calc R U . . .
C7 C 0.74727(16) 0.6023(3) 0.59846(18) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.61583(15) 0.2228(3) 0.48729(16) 0.0275(6) Uani 1 1 d . . . . .
C12 C 0.66069(16) 0.1165(4) 0.46976(19) 0.0333(7) Uani 1 1 d . . . . .
C24 C 0.54801(17) 0.7510(3) 0.5336(2) 0.0355(7) Uani 1 1 d . . . . .
H24A H 0.573130 0.752101 0.488232 0.043 Uiso 1 1 calc R U . . .
H24B H 0.580951 0.748258 0.572784 0.043 Uiso 1 1 calc R U . . .
C6 C 0.80049(16) 0.6238(4) 0.55231(18) 0.0341(8) Uani 1 1 d . . . . .
H6 H 0.842701 0.644506 0.572334 0.041 Uiso 1 1 calc R U . . .
C8 C 0.73644(16) 0.5846(3) 0.44304(18) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.68132(16) 0.5556(3) 0.48930(18) 0.0249(7) Uani 1 1 d . . . . .
C28 C 0.53507(19) 0.3871(4) 0.69269(17) 0.0372(8) Uani 1 1 d . . . . .
H28A H 0.499634 0.380348 0.729167 0.045 Uiso 1 1 calc R U . . .
H28B H 0.557032 0.474928 0.698714 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4841(2) 0.6544(4) 0.40384(19) 0.0448(9) Uani 1 1 d . . . . .
H23A H 0.450914 0.631714 0.367543 0.067 Uiso 1 1 calc R U . . .
H23B H 0.524670 0.602175 0.395748 0.067 Uiso 1 1 calc R U . . .
H23C H 0.494581 0.749887 0.400916 0.067 Uiso 1 1 calc R U . . .
C20 C 0.44672(18) 0.4792(4) 0.61934(19) 0.0342(7) Uani 1 1 d . . . . .
H20A H 0.423344 0.476542 0.665729 0.041 Uiso 1 1 calc R U . . .
H20B H 0.414558 0.453671 0.581768 0.041 Uiso 1 1 calc R U . . .
C39 C 0.70064(17) 0.7104(4) 0.70938(18) 0.0372(8) Uani 1 1 d . . . . .
H39A H 0.709829 0.800810 0.691954 0.056 Uiso 1 1 calc R U . . .
H39B H 0.702134 0.709847 0.761541 0.056 Uiso 1 1 calc R U . . .
H39C H 0.656350 0.682307 0.693352 0.056 Uiso 1 1 calc R U . . .
C31 C 0.4810(2) 0.3244(4) 0.3068(2) 0.0496(10) Uani 1 1 d . . . . .
H31A H 0.484893 0.395196 0.342589 0.074 Uiso 1 1 calc R U . . .
H31B H 0.441325 0.340019 0.277577 0.074 Uiso 1 1 calc R U . . .
H31C H 0.520653 0.324662 0.276362 0.074 Uiso 1 1 calc R U . . .
C15 C 0.53864(16) 0.1638(3) 0.38790(17) 0.0309(7) Uani 1 1 d . . . . .
C25 C 0.50872(19) 0.8815(3) 0.5394(3) 0.0461(8) Uani 1 1 d . . . . .
H25A H 0.473997 0.883394 0.502773 0.069 Uiso 1 1 calc R U . . .
H25B H 0.538912 0.957328 0.532629 0.069 Uiso 1 1 calc R U . . .
H25C H 0.488094 0.887266 0.586617 0.069 Uiso 1 1 calc R U . . .
C40 C 0.82220(18) 0.6672(5) 0.7030(2) 0.0439(9) Uani 1 1 d . . . . .
H40A H 0.857274 0.606017 0.687045 0.066 Uiso 1 1 calc R U . . .
H40B H 0.823542 0.674835 0.754978 0.066 Uiso 1 1 calc R U . . .
H40C H 0.829318 0.755374 0.681630 0.066 Uiso 1 1 calc R U . . .
C35 C 0.76764(19) 0.2191(4) 0.5156(2) 0.0475(10) Uani 1 1 d . . . . .
H35A H 0.777686 0.248752 0.467069 0.071 Uiso 1 1 calc R U . . .
H35B H 0.809274 0.199049 0.540682 0.071 Uiso 1 1 calc R U . . .
H35C H 0.743685 0.289874 0.540957 0.071 Uiso 1 1 calc R U . . .
C5 C 0.79524(17) 0.6166(4) 0.47723(19) 0.0339(7) Uani 1 1 d . . . . .
H5 H 0.833650 0.634553 0.449268 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7940(2) 0.6136(5) 0.3235(2) 0.0520(10) Uani 1 1 d . . . . .
H43A H 0.807096 0.704723 0.336380 0.078 Uiso 1 1 calc R U . . .
H43B H 0.787693 0.607831 0.271856 0.078 Uiso 1 1 calc R U . . .
H43C H 0.828972 0.551042 0.338167 0.078 Uiso 1 1 calc R U . . .
C44 C 0.6754(2) 0.6772(4) 0.3365(2) 0.0427(9) Uani 1 1 d . . . . .
H44A H 0.633186 0.658989 0.360721 0.064 Uiso 1 1 calc R U . . .
H44B H 0.669275 0.668319 0.284906 0.064 Uiso 1 1 calc R U . . .
H44C H 0.690107 0.768155 0.347621 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4718(2) 0.6183(4) 0.60557(19) 0.0353(8) Uani 1 1 d . . . . .
H19A H 0.433863 0.681401 0.605200 0.042 Uiso 1 1 calc R U . . .
H19B H 0.502487 0.645190 0.644281 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7445(3) 0.4748(4) 0.7135(2) 0.0503(10) Uani 1 1 d . . . . .
H41A H 0.700527 0.439590 0.700831 0.075 Uiso 1 1 calc R U . . .
H41B H 0.747974 0.482283 0.765409 0.075 Uiso 1 1 calc R U . . .
H41C H 0.779076 0.414104 0.695876 0.075 Uiso 1 1 calc R U . . .
C27 C 0.4267(2) 0.1887(5) 0.6576(2) 0.0493(10) Uani 1 1 d . . . . .
H27A H 0.413365 0.098831 0.642684 0.074 Uiso 1 1 calc R U . . .
H27B H 0.387519 0.246945 0.658935 0.074 Uiso 1 1 calc R U . . .
H27C H 0.446905 0.184566 0.705028 0.074 Uiso 1 1 calc R U . . .
C26 C 0.4776(2) 0.2450(4) 0.6043(2) 0.0412(8) Uani 1 1 d . . . . .
H26A H 0.516057 0.183231 0.602275 0.049 Uiso 1 1 calc R U . . .
H26B H 0.456853 0.245947 0.556482 0.049 Uiso 1 1 calc R U . . .
C32 C 0.41362(19) 0.1888(5) 0.3924(2) 0.0434(9) Uani 1 1 d . . . . .
H32A H 0.417815 0.259540 0.428222 0.065 Uiso 1 1 calc R U . . .
H32B H 0.410337 0.101989 0.416216 0.065 Uiso 1 1 calc R U . . .
H32C H 0.373485 0.204168 0.363849 0.065 Uiso 1 1 calc R U . . .
C14 C 0.5822(2) 0.0614(4) 0.3732(2) 0.0411(9) Uani 1 1 d . . . . .
H14 H 0.571879 0.002169 0.335275 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7084(2) 0.4361(4) 0.3384(2) 0.0425(9) Uani 1 1 d . . . . .
H45A H 0.741021 0.371874 0.356760 0.064 Uiso 1 1 calc R U . . .
H45B H 0.707440 0.431398 0.286293 0.064 Uiso 1 1 calc R U . . .
H45C H 0.664211 0.414548 0.357318 0.064 Uiso 1 1 calc R U . . .
C33 C 0.4652(2) 0.0829(5) 0.2859(2) 0.0481(10) Uani 1 1 d . . . . .
H33A H 0.423220 0.099405 0.260754 0.072 Uiso 1 1 calc R U . . .
H33B H 0.463734 -0.005585 0.308221 0.072 Uiso 1 1 calc R U . . .
H33C H 0.502252 0.086580 0.252080 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5858(2) 0.2786(5) 0.7062(2) 0.0493(10) Uani 1 1 d . . . . .
H29A H 0.618863 0.278549 0.667827 0.074 Uiso 1 1 calc R U . . .
H29B H 0.563361 0.191711 0.707797 0.074 Uiso 1 1 calc R U . . .
H29C H 0.608090 0.295123 0.751795 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6421(2) 0.0400(4) 0.4122(2) 0.0424(9) Uani 1 1 d . . . . .
H13 H 0.670687 -0.030543 0.397671 0.051 Uiso 1 1 calc R U . . .
C36 C 0.7063(2) 0.0481(5) 0.5884(3) 0.0593(13) Uani 1 1 d . . . . .
H36A H 0.679626 0.117596 0.611630 0.089 Uiso 1 1 calc R U . . .
H36B H 0.747269 0.033395 0.615734 0.089 Uiso 1 1 calc R U . . .
H36C H 0.680678 -0.035081 0.586403 0.089 Uiso 1 1 calc R U . . .
C37 C 0.7667(3) -0.0186(6) 0.4803(4) 0.0745(17) Uani 1 1 d . . . . .
H37A H 0.741232 -0.102118 0.479883 0.112 Uiso 1 1 calc R U . . .
H37B H 0.807120 -0.030403 0.508829 0.112 Uiso 1 1 calc R U . . .
H37C H 0.778925 0.005529 0.431461 0.112 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 O3 1.893(2) . ?
Co1 O1 1.936(2) . ?
Co1 O4 1.923(2) . ?
Co1 O2 1.9119(19) . ?
Co1 N2 2.119(3) . ?
Co1 N1 2.097(2) . ?
O3 C3 1.333(4) . ?
O1 C1 1.324(4) . ?
O4 C4 1.343(4) . ?
O2 C2 1.301(4) . ?
N2 C28 1.507(4) . ?
N2 C20 1.490(4) . ?
N2 C26 1.500(5) . ?
N1 C22 1.513(4) . ?
N1 C24 1.506(4) . ?
N1 C19 1.484(4) . ?
C4 C7 1.422(5) . ?
C4 C3 1.437(5) . ?
C1 C2 1.457(4) . ?
C1 C15 1.427(4) . ?
C30 C31 1.517(5) . ?
C30 C15 1.545(4) . ?
C30 C32 1.535(5) . ?
C30 C33 1.540(5) . ?
C34 C12 1.526(5) . ?
C34 C35 1.539(6) . ?
C34 C36 1.533(7) . ?
C34 C37 1.530(6) . ?
C42 C8 1.540(5) . ?
C42 C43 1.548(5) . ?
C42 C44 1.529(5) . ?
C42 C45 1.532(5) . ?
C38 C7 1.537(4) . ?
C38 C39 1.550(5) . ?
C38 C40 1.541(5) . ?
C38 C41 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(5) . ?
C7 C6 1.393(5) . ?
C2 C12 1.433(5) . ?
C12 C13 1.376(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.530(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.416(5) . ?
C8 C3 1.437(5) . ?
C8 C5 1.382(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.503(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 C14 1.376(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C5 H5 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.536(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.423(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O3 Co1 O1 87.40(9) . . ?
O3 Co1 O4 85.22(9) . . ?
O3 Co1 O2 88.31(9) . . ?
O3 Co1 N2 177.73(10) . . ?
O3 Co1 N1 91.39(10) . . ?
O1 Co1 N2 91.78(9) . . ?
O1 Co1 N1 97.39(10) . . ?
O4 Co1 O1 168.30(10) . . ?
O4 Co1 N2 95.92(10) . . ?
O4 Co1 N1 91.86(10) . . ?
O2 Co1 O1 84.16(10) . . ?
O2 Co1 O4 86.55(9) . . ?
O2 Co1 N2 93.72(10) . . ?
O2 Co1 N1 178.41(10) . . ?
N1 Co1 N2 86.62(11) . . ?
C3 O3 Co1 110.9(2) . . ?
C1 O1 Co1 110.26(19) . . ?
C4 O4 Co1 109.3(2) . . ?
C2 O2 Co1 112.05(19) . . ?
C28 N2 Co1 112.6(2) . . ?
C20 N2 Co1 103.77(19) . . ?
C20 N2 C28 108.2(3) . . ?
C20 N2 C26 109.5(3) . . ?
C26 N2 Co1 111.9(2) . . ?
C26 N2 C28 110.6(3) . . ?
C22 N1 Co1 113.1(2) . . ?
C24 N1 Co1 111.98(17) . . ?
C24 N1 C22 110.6(3) . . ?
C19 N1 Co1 102.7(2) . . ?
C19 N1 C22 109.1(3) . . ?
C19 N1 C24 109.1(3) . . ?
O4 C4 C7 123.8(3) . . ?
O4 C4 C3 115.5(3) . . ?
C7 C4 C3 120.7(3) . . ?
O1 C1 C2 115.8(3) . . ?
O1 C1 C15 124.2(3) . . ?
C15 C1 C2 120.0(3) . . ?
C31 C30 C15 109.3(3) . . ?
C31 C30 C32 110.1(3) . . ?
C31 C30 C33 107.8(3) . . ?
C32 C30 C15 110.0(3) . . ?
C32 C30 C33 108.1(3) . . ?
C33 C30 C15 111.5(3) . . ?
C12 C34 C35 111.4(3) . . ?
C12 C34 C36 110.0(3) . . ?
C12 C34 C37 111.7(3) . . ?
C36 C34 C35 109.8(3) . . ?
C37 C34 C35 107.2(4) . . ?
C37 C34 C36 106.7(4) . . ?
C8 C42 C43 110.8(3) . . ?
C44 C42 C8 110.6(3) . . ?
C44 C42 C43 107.2(3) . . ?
C44 C42 C45 109.7(3) . . ?
C45 C42 C8 110.7(3) . . ?
C45 C42 C43 107.8(3) . . ?
C7 C38 C39 109.9(3) . . ?
C7 C38 C40 112.4(3) . . ?
C40 C38 C39 106.8(3) . . ?
C41 C38 C7 109.8(3) . . ?
C41 C38 C39 109.7(3) . . ?
C41 C38 C40 108.1(3) . . ?
N1 C22 H22A 108.5 . . ?
N1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 N1 115.0(3) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C4 C7 C38 121.6(3) . . ?
C6 C7 C4 115.5(3) . . ?
C6 C7 C38 122.9(3) . . ?
O2 C2 C1 114.7(3) . . ?
O2 C2 C12 123.2(3) . . ?
C12 C2 C1 122.1(3) . . ?
C2 C12 C34 121.3(3) . . ?
C13 C12 C34 123.7(3) . . ?
C13 C12 C2 115.0(3) . . ?
N1 C24 H24A 108.4 . . ?
N1 C24 H24B 108.4 . . ?
N1 C24 C25 115.7(3) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C7 C6 H6 118.2 . . ?
C7 C6 C5 123.7(3) . . ?
C5 C6 H6 118.2 . . ?
C3 C8 C42 120.5(3) . . ?
C5 C8 C42 124.4(3) . . ?
C5 C8 C3 115.1(3) . . ?
O3 C3 C4 115.2(3) . . ?
O3 C3 C8 122.4(3) . . ?
C8 C3 C4 122.4(3) . . ?
N2 C28 H28A 108.6 . . ?
N2 C28 H28B 108.6 . . ?
N2 C28 C29 114.7(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
N2 C20 C19 110.3(3) . . ?
H20A C20 H20B 108.1 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C15 C30 120.6(3) . . ?
C14 C15 C1 116.4(3) . . ?
C14 C15 C30 123.0(3) . . ?
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 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C5 H5 118.7 . . ?
C8 C5 C6 122.6(3) . . ?
C8 C5 H5 118.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C19 C20 110.6(3) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
N2 C26 C27 115.8(3) . . ?
N2 C26 H26A 108.3 . . ?
N2 C26 H26B 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C14 H14 118.4 . . ?
C15 C14 C13 123.1(3) . . ?
C13 C14 H14 118.4 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C13 C14 123.3(3) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C3 C4 -13.9(3) . . . . ?
Co1 O3 C3 C8 167.4(2) . . . . ?
Co1 O1 C1 C2 8.7(3) . . . . ?
Co1 O1 C1 C15 -172.6(2) . . . . ?
Co1 O4 C4 C7 -166.9(3) . . . . ?
Co1 O4 C4 C3 13.6(4) . . . . ?
Co1 O2 C2 C1 -15.2(3) . . . . ?
Co1 O2 C2 C12 167.2(3) . . . . ?
Co1 N2 C28 C29 -75.7(3) . . . . ?
Co1 N2 C20 C19 -37.7(3) . . . . ?
Co1 N2 C26 C27 -175.8(3) . . . . ?
Co1 N1 C22 C23 -77.2(3) . . . . ?
Co1 N1 C24 C25 -173.9(3) . . . . ?
Co1 N1 C19 C20 -44.9(3) . . . . ?
O1 Co1 O3 C3 -153.8(2) . . . . ?
O1 C1 C2 O2 4.2(4) . . . . ?
O1 C1 C2 C12 -178.2(3) . . . . ?
O1 C1 C15 C30 1.1(5) . . . . ?
O1 C1 C15 C14 179.4(3) . . . . ?
O4 Co1 O3 C3 17.09(18) . . . . ?
O4 C4 C7 C38 0.7(5) . . . . ?
O4 C4 C7 C6 178.6(3) . . . . ?
O4 C4 C3 O3 -0.1(5) . . . . ?
O4 C4 C3 C8 178.6(3) . . . . ?
O2 Co1 O3 C3 -69.6(2) . . . . ?
O2 C2 C12 C34 -4.2(5) . . . . ?
O2 C2 C12 C13 176.0(3) . . . . ?
N2 C20 C19 N1 59.2(4) . . . . ?
N1 Co1 O3 C3 108.8(2) . . . . ?
C4 C7 C6 C5 3.1(5) . . . . ?
C1 C2 C12 C34 178.5(3) . . . . ?
C1 C2 C12 C13 -1.3(5) . . . . ?
C1 C15 C14 C13 -0.8(6) . . . . ?
C30 C15 C14 C13 177.6(4) . . . . ?
C34 C12 C13 C14 178.8(4) . . . . ?
C42 C8 C3 O3 0.5(5) . . . . ?
C42 C8 C3 C4 -178.1(3) . . . . ?
C42 C8 C5 C6 179.2(3) . . . . ?
C38 C7 C6 C5 -179.0(3) . . . . ?
C22 N1 C24 C25 59.0(4) . . . . ?
C22 N1 C19 C20 75.2(3) . . . . ?
C7 C4 C3 O3 -179.6(3) . . . . ?
C7 C4 C3 C8 -0.9(5) . . . . ?
C7 C6 C5 C8 -1.4(6) . . . . ?
C2 C1 C15 C30 179.7(3) . . . . ?
C2 C1 C15 C14 -1.9(5) . . . . ?
C2 C12 C13 C14 -1.4(6) . . . . ?
C24 N1 C22 C23 49.3(4) . . . . ?
C24 N1 C19 C20 -163.9(3) . . . . ?
C3 C4 C7 C38 -179.9(3) . . . . ?
C3 C4 C7 C6 -1.9(5) . . . . ?
C3 C8 C5 C6 -1.6(5) . . . . ?
C28 N2 C20 C19 82.1(3) . . . . ?
C28 N2 C26 C27 57.8(4) . . . . ?
C20 N2 C28 C29 170.2(3) . . . . ?
C20 N2 C26 C27 -61.3(4) . . . . ?
C39 C38 C7 C4 -55.8(4) . . . . ?
C39 C38 C7 C6 126.4(3) . . . . ?
C31 C30 C15 C1 63.0(4) . . . . ?
C31 C30 C15 C14 -115.3(4) . . . . ?
C15 C1 C2 O2 -174.5(3) . . . . ?
C15 C1 C2 C12 3.1(5) . . . . ?
C15 C14 C13 C12 2.6(7) . . . . ?
C40 C38 C7 C4 -174.6(3) . . . . ?
C40 C38 C7 C6 7.6(5) . . . . ?
C35 C34 C12 C2 -55.5(4) . . . . ?
C35 C34 C12 C13 124.3(4) . . . . ?
C5 C8 C3 O3 -178.8(3) . . . . ?
C5 C8 C3 C4 2.6(5) . . . . ?
C43 C42 C8 C3 179.6(3) . . . . ?
C43 C42 C8 C5 -1.1(5) . . . . ?
C44 C42 C8 C3 61.0(4) . . . . ?
C44 C42 C8 C5 -119.8(4) . . . . ?
C19 N1 C22 C23 169.3(3) . . . . ?
C19 N1 C24 C25 -61.0(4) . . . . ?
C41 C38 C7 C4 65.0(4) . . . . ?
C41 C38 C7 C6 -112.8(4) . . . . ?
C26 N2 C28 C29 50.3(4) . . . . ?
C26 N2 C20 C19 -157.4(3) . . . . ?
C32 C30 C15 C1 -58.0(4) . . . . ?
C32 C30 C15 C14 123.7(4) . . . . ?
C45 C42 C8 C3 -60.8(4) . . . . ?
C45 C42 C8 C5 118.4(4) . . . . ?
C33 C30 C15 C1 -177.9(3) . . . . ?
C33 C30 C15 C14 3.8(5) . . . . ?
C36 C34 C12 C2 66.5(5) . . . . ?
C36 C34 C12 C13 -113.8(4) . . . . ?
C37 C34 C12 C2 -175.3(4) . . . . ?
C37 C34 C12 C13 4.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.249
_oxdiff_exptl_absorpt_empirical_full_min 0.356
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51397
2 0.48603

####################################################################### 
# 
# 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_36_teeda_350k
_audit_block_doi                 10.5517/ccdc.csd.cc2kwbsl
_database_code_depnum_ccdc_archive 'CCDC 2379770'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.5581(9)
_cell_length_b                   10.3902(5)
_cell_length_c                   18.7856(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4012.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18617
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      27.1330
_cell_measurement_theta_min      2.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43739
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  12.00   0.50    2.00    --  -14.96  81.00 166.00  116
  2  ω     15.00  47.00   0.50    2.00    --   15.74 -81.00  43.00   64
  3  ω     21.00  68.00   0.50    2.00    --  -14.96  19.00 120.00   94
  4  ω     21.00  67.00   0.50    2.00    --  -14.96  19.00-120.00   92
  5  ω    -44.00 -15.00   0.50    2.00    --  -14.96  77.00   0.00   58
  6  ω    -45.00   8.00   0.50    2.00    --  -14.96 -57.00-150.00  106
  7  ω    -55.00   6.00   0.50    2.00    --  -14.96 -57.00 150.00  122
  8  ω    -10.00  18.00   0.50    2.00    --  -14.96  77.00   0.00   56
  9  ω     42.00  68.00   0.50    2.00    --  -14.96  19.00   0.00   52
 10  ω     -5.00  58.00   0.50    2.00    --   15.74  57.00 120.00  126
 11  ω     -5.00  57.00   0.50    2.00    --   15.74  57.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073937000
_diffrn_orient_matrix_UB_12      0.0653792000
_diffrn_orient_matrix_UB_13      -0.0072686000
_diffrn_orient_matrix_UB_21      0.0290720000
_diffrn_orient_matrix_UB_22      0.0056141000
_diffrn_orient_matrix_UB_23      -0.0200599000
_diffrn_orient_matrix_UB_31      -0.0169943000
_diffrn_orient_matrix_UB_32      -0.0189304000
_diffrn_orient_matrix_UB_33      -0.0311669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7414
_reflns_number_total             9196
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.412(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.018
_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)+(0.0808P)²+0.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58774
 0.41226
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C26(H26A,
 H26B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C43(H43A,H43B,
 H43C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C23(H23A,
 H23B,H23C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C)
;
_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 0.43364(2) 0.44810(4) 0.54023(3) 0.04811(14) Uani 1 1 d . . . . .
O4 O 0.36406(14) 0.5336(3) 0.60241(14) 0.0545(7) Uani 1 1 d . . . . .
O3 O 0.37300(15) 0.5238(3) 0.46418(13) 0.0575(7) Uani 1 1 d . . . . .
O1 O 0.47653(11) 0.3366(3) 0.46281(13) 0.0564(6) Uani 1 1 d . . . . .
O2 O 0.37534(11) 0.2859(2) 0.54144(16) 0.0611(5) Uani 1 1 d . . . . .
N2 N 0.50113(16) 0.3801(3) 0.62541(17) 0.0633(8) Uani 1 1 d . . . . .
N1 N 0.49930(13) 0.6189(3) 0.5388(2) 0.0605(6) Uani 1 1 d . . . . .
C4 C 0.31223(19) 0.5648(3) 0.5674(2) 0.0516(9) Uani 1 1 d . . . . .
C7 C 0.25289(19) 0.6025(4) 0.6003(2) 0.0609(9) Uani 1 1 d . . . . .
C1 C 0.44317(16) 0.2357(4) 0.44598(19) 0.0539(8) Uani 1 1 d . . . . .
C38 C 0.2702(3) 0.5859(5) 0.3627(2) 0.0784(13) Uani 1 1 d . . . . .
C34 C 0.2801(3) 0.0844(6) 0.5158(4) 0.0958(18) Uani 1 1 d . . . . .
C30 C 0.5219(2) 0.1759(5) 0.3446(2) 0.0798(13) Uani 1 1 d . . . . .
C42 C 0.2463(2) 0.6097(5) 0.6810(2) 0.0702(11) Uani 1 1 d . . . . .
C2 C 0.38505(18) 0.2099(4) 0.4889(2) 0.0567(8) Uani 1 1 d . . . . .
C22 C 0.5458(3) 0.6158(7) 0.4784(3) 0.0878(15) Uani 1 1 d . . . . .
H22A H 0.566722 0.532217 0.477415 0.105 Uiso 1 1 calc R U . . .
H22B H 0.579269 0.679869 0.486689 0.105 Uiso 1 1 calc R U . . .
C6 C 0.2024(2) 0.6272(5) 0.5541(3) 0.0797(13) Uani 1 1 d . . . . .
H6 H 0.162297 0.648948 0.573500 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2632(2) 0.5906(4) 0.4435(2) 0.0629(10) Uani 1 1 d . . . . .
C12 C 0.3429(2) 0.1043(5) 0.4722(3) 0.0761(12) Uani 1 1 d . . . . .
C3 C 0.3182(2) 0.5591(4) 0.4891(2) 0.0541(9) Uani 1 1 d . . . . .
C24 C 0.4611(2) 0.7407(4) 0.5407(4) 0.0837(11) Uani 1 1 d . . . . .
H24A H 0.430668 0.735264 0.580089 0.100 Uiso 1 1 calc R U . . .
H24B H 0.435583 0.745507 0.497319 0.100 Uiso 1 1 calc R U . . .
C15 C 0.4605(2) 0.1497(4) 0.3898(2) 0.0655(9) Uani 1 1 d . . . . .
C28 C 0.4709(3) 0.3887(6) 0.6969(2) 0.0817(13) Uani 1 1 d . . . . .
H28A H 0.453109 0.474465 0.702795 0.098 Uiso 1 1 calc R U . . .
H28B H 0.504579 0.377349 0.732447 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5561(2) 0.4714(5) 0.6209(3) 0.0829(14) Uani 1 1 d . . . . .
H20A H 0.585401 0.443794 0.583384 0.100 Uiso 1 1 calc R U . . .
H20B H 0.580081 0.469571 0.665393 0.100 Uiso 1 1 calc R U . . .
C5 C 0.2076(2) 0.6215(5) 0.4784(3) 0.0809(13) Uani 1 1 d . . . . .
H5 H 0.170847 0.640108 0.451489 0.097 Uiso 1 1 calc R U . . .
C31 C 0.5817(3) 0.1816(9) 0.3911(4) 0.118(2) Uani 1 1 d . . . . .
H31A H 0.576786 0.249313 0.425498 0.177 Uiso 1 1 calc R U . . .
H31B H 0.619205 0.198202 0.362175 0.177 Uiso 1 1 calc R U . . .
H31C H 0.586993 0.100923 0.415339 0.177 Uiso 1 1 calc R U . . .
C25 C 0.4986(3) 0.8650(5) 0.5481(5) 0.118(2) Uani 1 1 d . . . . .
H25A H 0.470227 0.936369 0.538390 0.177 Uiso 1 1 calc R U . . .
H25B H 0.534047 0.865577 0.514870 0.177 Uiso 1 1 calc R U . . .
H25C H 0.515212 0.872154 0.595654 0.177 Uiso 1 1 calc R U . . .
C26 C 0.5242(3) 0.2466(5) 0.6104(3) 0.0848(14) Uani 1 1 d . . . . .
H26A H 0.542380 0.245402 0.562801 0.102 Uiso 1 1 calc R U . . .
H26B H 0.486511 0.190300 0.610165 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5127(4) 0.3007(7) 0.3056(3) 0.126(2) Uani 1 1 d . . . . .
H32A H 0.476524 0.293316 0.273653 0.188 Uiso 1 1 calc R U . . .
H32B H 0.551381 0.320371 0.279065 0.188 Uiso 1 1 calc R U . . .
H32C H 0.504477 0.368342 0.339276 0.188 Uiso 1 1 calc R U . . .
C43 C 0.2979(3) 0.6981(6) 0.7117(3) 0.0974(17) Uani 1 1 d . . . . .
H43A H 0.340197 0.668309 0.697673 0.146 Uiso 1 1 calc R U . . .
H43B H 0.294856 0.698071 0.762720 0.146 Uiso 1 1 calc R U . . .
H43C H 0.291305 0.783927 0.694207 0.146 Uiso 1 1 calc R U . . .
C39 C 0.3227(3) 0.6760(7) 0.3377(3) 0.1046(19) Uani 1 1 d . . . . .
H39A H 0.313586 0.761521 0.354288 0.157 Uiso 1 1 calc R U . . .
H39B H 0.324198 0.675818 0.286596 0.157 Uiso 1 1 calc R U . . .
H39C H 0.363965 0.648308 0.356156 0.157 Uiso 1 1 calc R U . . .
C44 C 0.2517(4) 0.4745(7) 0.7128(4) 0.113(2) Uani 1 1 d . . . . .
H44A H 0.215355 0.423532 0.697571 0.170 Uiso 1 1 calc R U . . .
H44B H 0.251859 0.480117 0.763819 0.170 Uiso 1 1 calc R U . . .
H44C H 0.291390 0.434974 0.696967 0.170 Uiso 1 1 calc R U . . .
C45 C 0.1791(3) 0.6637(8) 0.7037(4) 0.113(2) Uani 1 1 d . . . . .
H45A H 0.175081 0.751172 0.687863 0.169 Uiso 1 1 calc R U . . .
H45B H 0.175312 0.660632 0.754618 0.169 Uiso 1 1 calc R U . . .
H45C H 0.145229 0.612650 0.682674 0.169 Uiso 1 1 calc R U . . .
C19 C 0.5349(3) 0.6056(6) 0.6063(3) 0.0824(14) Uani 1 1 d . . . . .
H19A H 0.507216 0.634498 0.645000 0.099 Uiso 1 1 calc R U . . .
H19B H 0.572838 0.661066 0.605180 0.099 Uiso 1 1 calc R U . . .
C23 C 0.5158(4) 0.6404(8) 0.4073(3) 0.122(2) Uani 1 1 d . . . . .
H23A H 0.547060 0.623028 0.370644 0.183 Uiso 1 1 calc R U . . .
H23B H 0.502262 0.728705 0.404471 0.183 Uiso 1 1 calc R U . . .
H23C H 0.478711 0.585321 0.401212 0.183 Uiso 1 1 calc R U . . .
C14 C 0.4196(3) 0.0483(5) 0.3784(3) 0.0955(17) Uani 1 1 d . . . . .
H14 H 0.430075 -0.010616 0.342899 0.115 Uiso 1 1 calc R U . . .
C35 C 0.2365(3) 0.2031(7) 0.5088(5) 0.135(3) Uani 1 1 d . . . . .
H35A H 0.260550 0.278382 0.522432 0.202 Uiso 1 1 calc R U . . .
H35B H 0.199373 0.193671 0.539363 0.202 Uiso 1 1 calc R U . . .
H35C H 0.222313 0.211588 0.460397 0.202 Uiso 1 1 calc R U . . .
C40 C 0.2052(3) 0.6275(10) 0.3264(4) 0.133(3) Uani 1 1 d . . . . .
H40A H 0.170193 0.575577 0.344291 0.199 Uiso 1 1 calc R U . . .
H40B H 0.208700 0.616215 0.275858 0.199 Uiso 1 1 calc R U . . .
H40C H 0.196672 0.716426 0.336840 0.199 Uiso 1 1 calc R U . . .
C41 C 0.2873(5) 0.4484(6) 0.3393(4) 0.122(3) Uani 1 1 d . . . . .
H41A H 0.331629 0.429969 0.351695 0.183 Uiso 1 1 calc R U . . .
H41B H 0.281912 0.440900 0.288709 0.183 Uiso 1 1 calc R U . . .
H41C H 0.259021 0.388504 0.362848 0.183 Uiso 1 1 calc R U . . .
C33 C 0.5330(4) 0.0685(8) 0.2883(4) 0.134(3) Uani 1 1 d . . . . .
H33A H 0.538842 -0.012539 0.311951 0.202 Uiso 1 1 calc R U . . .
H33B H 0.571000 0.088170 0.260737 0.202 Uiso 1 1 calc R U . . .
H33C H 0.495822 0.063619 0.257423 0.202 Uiso 1 1 calc R U . . .
C13 C 0.3618(3) 0.0287(5) 0.4183(3) 0.1006(18) Uani 1 1 d . . . . .
H13 H 0.335497 -0.040789 0.406227 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5743(4) 0.1893(8) 0.6609(5) 0.126(3) Uani 1 1 d . . . . .
H27A H 0.584238 0.102870 0.646370 0.189 Uiso 1 1 calc R U . . .
H27B H 0.557117 0.188397 0.708382 0.189 Uiso 1 1 calc R U . . .
H27C H 0.613194 0.240359 0.659678 0.189 Uiso 1 1 calc R U . . .
C29 C 0.4179(3) 0.2928(7) 0.7108(3) 0.112(2) Uani 1 1 d . . . . .
H29A H 0.388774 0.290475 0.670944 0.169 Uiso 1 1 calc R U . . .
H29B H 0.394410 0.317321 0.752831 0.169 Uiso 1 1 calc R U . . .
H29C H 0.436730 0.209094 0.717675 0.169 Uiso 1 1 calc R U . . .
C36 C 0.2958(5) 0.0542(9) 0.5924(5) 0.155(4) Uani 1 1 d . . . . .
H36A H 0.341751 0.062715 0.600006 0.233 Uiso 1 1 calc R U . . .
H36B H 0.282603 -0.032357 0.603032 0.233 Uiso 1 1 calc R U . . .
H36C H 0.272954 0.112935 0.622903 0.233 Uiso 1 1 calc R U . . .
C37 C 0.2426(5) -0.0339(10) 0.4911(7) 0.194(6) Uani 1 1 d . . . . .
H37A H 0.227887 -0.021035 0.443112 0.291 Uiso 1 1 calc R U . . .
H37B H 0.205866 -0.047355 0.521670 0.291 Uiso 1 1 calc R U . . .
H37C H 0.270555 -0.107919 0.492855 0.291 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.049(3) . ?
Co1 O3 2.053(3) . ?
Co1 O1 2.058(2) . ?
Co1 O2 2.068(2) . ?
Co1 N2 2.233(3) . ?
Co1 N1 2.230(3) . ?
O4 C4 1.294(5) . ?
O3 C3 1.273(5) . ?
O1 C1 1.293(4) . ?
O2 C2 1.280(4) . ?
N2 C28 1.482(6) . ?
N2 C20 1.479(6) . ?
N2 C26 1.493(6) . ?
N1 C22 1.484(6) . ?
N1 C24 1.490(5) . ?
N1 C19 1.471(6) . ?
C4 C7 1.423(6) . ?
C4 C3 1.477(6) . ?
C7 C42 1.525(6) . ?
C7 C6 1.376(6) . ?
C1 C2 1.466(5) . ?
C1 C15 1.428(5) . ?
C38 C8 1.526(6) . ?
C38 C39 1.504(8) . ?
C38 C40 1.562(7) . ?
C38 C41 1.535(8) . ?
C34 C12 1.542(7) . ?
C34 C35 1.530(10) . ?
C34 C36 1.508(12) . ?
C34 C37 1.523(8) . ?
C30 C15 1.546(6) . ?
C30 C31 1.508(8) . ?
C30 C32 1.501(8) . ?
C30 C33 1.554(7) . ?
C42 C43 1.517(7) . ?
C42 C44 1.531(8) . ?
C42 C45 1.551(7) . ?
C2 C12 1.433(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.492(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.427(8) . ?
C8 C3 1.455(6) . ?
C8 C5 1.356(7) . ?
C12 C13 1.340(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.511(6) . ?
C15 C14 1.365(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.499(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.487(8) . ?
C5 H5 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.419(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C13 H13 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
O4 Co1 O3 78.85(10) . . ?
O4 Co1 O1 161.08(10) . . ?
O4 Co1 O2 86.71(10) . . ?
O4 Co1 N2 99.35(12) . . ?
O4 Co1 N1 94.83(11) . . ?
O3 Co1 O1 89.09(11) . . ?
O3 Co1 O2 88.17(12) . . ?
O3 Co1 N2 175.91(12) . . ?
O3 Co1 N1 93.11(12) . . ?
O1 Co1 O2 78.31(10) . . ?
O1 Co1 N2 93.56(11) . . ?
O1 Co1 N1 100.37(12) . . ?
O2 Co1 N2 95.41(12) . . ?
O2 Co1 N1 178.16(10) . . ?
N1 Co1 N2 83.35(13) . . ?
C4 O4 Co1 113.2(2) . . ?
C3 O3 Co1 113.1(3) . . ?
C1 O1 Co1 113.7(2) . . ?
C2 O2 Co1 113.8(2) . . ?
C28 N2 Co1 111.7(3) . . ?
C28 N2 C26 111.1(4) . . ?
C20 N2 Co1 103.4(3) . . ?
C20 N2 C28 109.5(4) . . ?
C20 N2 C26 110.0(4) . . ?
C26 N2 Co1 110.9(3) . . ?
C22 N1 Co1 112.5(3) . . ?
C22 N1 C24 112.1(4) . . ?
C24 N1 Co1 110.9(2) . . ?
C19 N1 Co1 102.5(3) . . ?
C19 N1 C22 109.7(3) . . ?
C19 N1 C24 108.8(4) . . ?
O4 C4 C7 123.6(4) . . ?
O4 C4 C3 115.3(4) . . ?
C7 C4 C3 121.0(4) . . ?
C4 C7 C42 121.5(4) . . ?
C6 C7 C4 115.1(4) . . ?
C6 C7 C42 123.5(4) . . ?
O1 C1 C2 116.5(3) . . ?
O1 C1 C15 123.8(3) . . ?
C15 C1 C2 119.7(3) . . ?
C8 C38 C40 110.1(5) . . ?
C8 C38 C41 109.6(4) . . ?
C39 C38 C8 111.1(4) . . ?
C39 C38 C40 107.8(5) . . ?
C39 C38 C41 109.0(6) . . ?
C41 C38 C40 109.1(6) . . ?
C35 C34 C12 109.7(5) . . ?
C36 C34 C12 110.8(6) . . ?
C36 C34 C35 112.0(7) . . ?
C36 C34 C37 103.4(7) . . ?
C37 C34 C12 111.7(6) . . ?
C37 C34 C35 109.2(7) . . ?
C15 C30 C33 111.5(5) . . ?
C31 C30 C15 110.7(4) . . ?
C31 C30 C33 107.7(5) . . ?
C32 C30 C15 108.5(4) . . ?
C32 C30 C31 110.6(6) . . ?
C32 C30 C33 107.9(5) . . ?
C7 C42 C44 109.7(4) . . ?
C7 C42 C45 111.7(4) . . ?
C43 C42 C7 110.2(4) . . ?
C43 C42 C44 110.9(5) . . ?
C43 C42 C45 107.4(4) . . ?
C44 C42 C45 106.8(5) . . ?
O2 C2 C1 116.0(3) . . ?
O2 C2 C12 123.2(3) . . ?
C12 C2 C1 120.8(3) . . ?
N1 C22 H22A 108.6 . . ?
N1 C22 H22B 108.6 . . ?
N1 C22 C23 114.5(5) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C7 C6 H6 117.8 . . ?
C7 C6 C5 124.3(4) . . ?
C5 C6 H6 117.8 . . ?
C3 C8 C38 120.3(4) . . ?
C5 C8 C38 124.6(4) . . ?
C5 C8 C3 115.1(4) . . ?
C2 C12 C34 119.5(4) . . ?
C13 C12 C34 124.4(4) . . ?
C13 C12 C2 116.0(4) . . ?
O3 C3 C4 116.8(4) . . ?
O3 C3 C8 122.4(4) . . ?
C8 C3 C4 120.8(4) . . ?
N1 C24 H24A 108.0 . . ?
N1 C24 H24B 108.0 . . ?
N1 C24 C25 117.3(4) . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
C1 C15 C30 119.9(4) . . ?
C14 C15 C1 116.5(4) . . ?
C14 C15 C30 123.6(4) . . ?
N2 C28 H28A 108.5 . . ?
N2 C28 H28B 108.5 . . ?
N2 C28 C29 115.1(5) . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
N2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
N2 C20 C19 112.8(4) . . ?
H20A C20 H20B 107.8 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C6 C5 H5 118.2 . . ?
C8 C5 C6 123.7(4) . . ?
C8 C5 H5 118.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?
N2 C26 H26A 107.9 . . ?
N2 C26 H26B 107.9 . . ?
N2 C26 C27 117.5(5) . . ?
H26A C26 H26B 107.2 . . ?
C27 C26 H26A 107.9 . . ?
C27 C26 H26B 107.9 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C19 C20 113.1(4) . . ?
N1 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C14 H14 118.6 . . ?
C15 C14 C13 122.9(4) . . ?
C13 C14 H14 118.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C13 C14 123.9(4) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O4 C4 C7 167.6(3) . . . . ?
Co1 O4 C4 C3 -12.4(4) . . . . ?
Co1 O3 C3 C4 11.9(4) . . . . ?
Co1 O3 C3 C8 -167.1(3) . . . . ?
Co1 O1 C1 C2 -6.1(4) . . . . ?
Co1 O1 C1 C15 174.8(3) . . . . ?
Co1 O2 C2 C1 11.9(4) . . . . ?
Co1 O2 C2 C12 -168.8(3) . . . . ?
Co1 N2 C28 C29 71.2(5) . . . . ?
Co1 N2 C20 C19 38.6(5) . . . . ?
Co1 N2 C26 C27 175.9(5) . . . . ?
Co1 N1 C22 C23 71.9(6) . . . . ?
Co1 N1 C24 C25 173.5(6) . . . . ?
Co1 N1 C19 C20 43.1(5) . . . . ?
O4 C4 C7 C42 0.4(6) . . . . ?
O4 C4 C7 C6 -177.5(4) . . . . ?
O4 C4 C3 O3 0.4(5) . . . . ?
O4 C4 C3 C8 179.3(3) . . . . ?
O1 C1 C2 O2 -4.0(5) . . . . ?
O1 C1 C2 C12 176.7(4) . . . . ?
O1 C1 C15 C30 -0.7(6) . . . . ?
O1 C1 C15 C14 -179.3(4) . . . . ?
O2 C2 C12 C34 4.1(7) . . . . ?
O2 C2 C12 C13 -176.0(5) . . . . ?
N2 C20 C19 N1 -60.1(6) . . . . ?
C4 C7 C42 C43 56.0(6) . . . . ?
C4 C7 C42 C44 -66.4(6) . . . . ?
C4 C7 C42 C45 175.3(5) . . . . ?
C4 C7 C6 C5 -2.4(7) . . . . ?
C7 C4 C3 O3 -179.7(3) . . . . ?
C7 C4 C3 C8 -0.7(6) . . . . ?
C7 C6 C5 C8 0.2(9) . . . . ?
C1 C2 C12 C34 -176.6(5) . . . . ?
C1 C2 C12 C13 3.3(7) . . . . ?
C1 C15 C14 C13 1.5(8) . . . . ?
C38 C8 C3 O3 -1.8(6) . . . . ?
C38 C8 C3 C4 179.2(4) . . . . ?
C38 C8 C5 C6 -179.0(5) . . . . ?
C34 C12 C13 C14 179.8(6) . . . . ?
C30 C15 C14 C13 -177.1(6) . . . . ?
C42 C7 C6 C5 179.7(5) . . . . ?
C2 C1 C15 C30 -179.7(4) . . . . ?
C2 C1 C15 C14 1.7(6) . . . . ?
C2 C12 C13 C14 -0.1(9) . . . . ?
C22 N1 C24 C25 -59.9(7) . . . . ?
C22 N1 C19 C20 -76.6(5) . . . . ?
C6 C7 C42 C43 -126.3(5) . . . . ?
C6 C7 C42 C44 111.3(5) . . . . ?
C6 C7 C42 C45 -6.9(7) . . . . ?
C3 C4 C7 C42 -179.5(4) . . . . ?
C3 C4 C7 C6 2.5(6) . . . . ?
C3 C8 C5 C6 1.7(7) . . . . ?
C24 N1 C22 C23 -53.8(7) . . . . ?
C24 N1 C19 C20 160.5(4) . . . . ?
C15 C1 C2 O2 175.1(3) . . . . ?
C15 C1 C2 C12 -4.2(6) . . . . ?
C15 C14 C13 C12 -2.4(11) . . . . ?
C28 N2 C20 C19 -80.6(5) . . . . ?
C28 N2 C26 C27 -59.3(6) . . . . ?
C20 N2 C28 C29 -174.9(5) . . . . ?
C20 N2 C26 C27 62.1(6) . . . . ?
C5 C8 C3 O3 177.5(4) . . . . ?
C5 C8 C3 C4 -1.4(6) . . . . ?
C31 C30 C15 C1 58.3(6) . . . . ?
C31 C30 C15 C14 -123.2(6) . . . . ?
C26 N2 C28 C29 -53.2(6) . . . . ?
C26 N2 C20 C19 157.1(5) . . . . ?
C32 C30 C15 C1 -63.2(6) . . . . ?
C32 C30 C15 C14 115.3(6) . . . . ?
C39 C38 C8 C3 -59.0(6) . . . . ?
C39 C38 C8 C5 121.7(5) . . . . ?
C19 N1 C22 C23 -174.8(6) . . . . ?
C19 N1 C24 C25 61.6(7) . . . . ?
C35 C34 C12 C2 59.9(7) . . . . ?
C35 C34 C12 C13 -120.0(7) . . . . ?
C40 C38 C8 C3 -178.3(5) . . . . ?
C40 C38 C8 C5 2.4(7) . . . . ?
C41 C38 C8 C3 61.5(6) . . . . ?
C41 C38 C8 C5 -117.7(6) . . . . ?
C33 C30 C15 C1 178.1(5) . . . . ?
C33 C30 C15 C14 -3.4(7) . . . . ?
C36 C34 C12 C2 -64.2(7) . . . . ?
C36 C34 C12 C13 115.9(7) . . . . ?
C37 C34 C12 C2 -178.9(7) . . . . ?
C37 C34 C12 C13 1.2(11) . . . . ?

_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 4.436
_oxdiff_exptl_absorpt_empirical_full_min 0.341
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58774
2 0.41226

####################################################################### 
# 
# 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_36_teeda_150K
_audit_block_doi                 10.5517/ccdc.csd.cc2kwbrk
_database_code_depnum_ccdc_archive 'CCDC 2379769'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.2540(8)
_cell_length_b                   10.1648(4)
_cell_length_c                   18.7069(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3851.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23328
_cell_measurement_temperature    150.02(10)
_cell_measurement_theta_max      30.3320
_cell_measurement_theta_min      2.5520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  12.00   0.50    2.00    --  -14.96  81.00 166.00  116
  2  ω     15.00  47.00   0.50    2.00    --   15.74 -81.00  43.00   64
  3  ω     21.00  68.00   0.50    2.00    --  -14.96  19.00 120.00   94
  4  ω     21.00  67.00   0.50    2.00    --  -14.96  19.00-120.00   92
  5  ω    -44.00 -15.00   0.50    2.00    --  -14.96  77.00   0.00   58
  6  ω    -45.00   8.00   0.50    2.00    --  -14.96 -57.00-150.00  106
  7  ω    -55.00   6.00   0.50    2.00    --  -14.96 -57.00 150.00  122
  8  ω    -10.00  18.00   0.50    2.00    --  -14.96  77.00   0.00   56
  9  ω     42.00  68.00   0.50    2.00    --  -14.96  19.00   0.00   52
 10  ω     -5.00  58.00   0.50    2.00    --   15.74  57.00 120.00  126
 11  ω     -5.00  57.00   0.50    2.00    --   15.74  57.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0073773000
_diffrn_orient_matrix_UB_12      0.0668875000
_diffrn_orient_matrix_UB_13      0.0070942000
_diffrn_orient_matrix_UB_21      -0.0292618000
_diffrn_orient_matrix_UB_22      0.0054844000
_diffrn_orient_matrix_UB_23      0.0206603000
_diffrn_orient_matrix_UB_31      0.0177929000
_diffrn_orient_matrix_UB_32      -0.0189736000
_diffrn_orient_matrix_UB_33      0.0310216000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7860
_reflns_number_total             8822
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.448(17)
_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     423
_refine_ls_number_reflns         8822
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.039
_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)+(0.0827P)²+0.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55218
 0.44782
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,
 H26B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C)
;
_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 0.43340(2) 0.54794(3) 0.46030(3) 0.02399(12) Uani 1 1 d . . . . .
O1 O 0.47865(11) 0.6540(3) 0.53519(12) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.37555(10) 0.7055(2) 0.45743(14) 0.0330(4) Uani 1 1 d . . . . .
O3 O 0.37600(13) 0.4768(3) 0.53556(12) 0.0292(5) Uani 1 1 d . . . . .
O4 O 0.36707(13) 0.4634(2) 0.39749(13) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.49574(13) 0.3759(3) 0.46247(18) 0.0333(5) Uani 1 1 d . . . . .
N2 N 0.49961(16) 0.6181(3) 0.37775(15) 0.0350(7) Uani 1 1 d . . . . .
C3 C 0.31794(18) 0.4431(3) 0.5107(2) 0.0322(8) Uani 1 1 d . . . . .
C8 C 0.26249(18) 0.4134(4) 0.5566(2) 0.0362(7) Uani 1 1 d . . . . .
C5 C 0.20474(19) 0.3830(4) 0.5220(2) 0.0438(9) Uani 1 1 d . . . . .
H5 H 0.166477 0.366138 0.549911 0.053 Uiso 1 1 calc R U . . .
C6 C 0.19944(18) 0.3753(4) 0.4462(2) 0.0420(9) Uani 1 1 d . . . . .
H6 H 0.157783 0.353383 0.426172 0.050 Uiso 1 1 calc R U . . .
C7 C 0.25186(18) 0.3983(4) 0.4001(2) 0.0346(7) Uani 1 1 d . . . . .
C4 C 0.31270(18) 0.4344(3) 0.4329(2) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.44380(15) 0.7581(4) 0.55410(17) 0.0318(7) Uani 1 1 d . . . . .
C12 C 0.46076(18) 0.8433(4) 0.61141(19) 0.0389(8) Uani 1 1 d . . . . .
C13 C 0.4191(2) 0.9471(5) 0.6240(3) 0.0535(11) Uani 1 1 d . . . . .
H13 H 0.430109 1.007681 0.660754 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3598(2) 0.9683(5) 0.5842(3) 0.0543(11) Uani 1 1 d . . . . .
H14 H 0.332095 1.039742 0.597370 0.065 Uiso 1 1 calc R U . . .
C15 C 0.34088(18) 0.8905(4) 0.5279(2) 0.0417(8) Uani 1 1 d . . . . .
C2 C 0.38437(16) 0.7837(4) 0.51143(17) 0.0333(7) Uani 1 1 d . . . . .
C19 C 0.5321(2) 0.3858(4) 0.3940(2) 0.0423(9) Uani 1 1 d . . . . .
H19A H 0.502916 0.357847 0.354376 0.051 Uiso 1 1 calc R U . . .
H19B H 0.570550 0.325650 0.395131 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5557(2) 0.5245(4) 0.3804(2) 0.0423(9) Uani 1 1 d . . . . .
H20A H 0.586558 0.551045 0.418846 0.051 Uiso 1 1 calc R U . . .
H20B H 0.580008 0.527419 0.334478 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5446(2) 0.3788(5) 0.5231(2) 0.0431(9) Uani 1 1 d . . . . .
H22A H 0.565869 0.466480 0.524235 0.052 Uiso 1 1 calc R U . . .
H22B H 0.579491 0.312915 0.513535 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5150(2) 0.3512(5) 0.5959(2) 0.0555(11) Uani 1 1 d . . . . .
H23A H 0.502111 0.258431 0.598737 0.083 Uiso 1 1 calc R U . . .
H23B H 0.475998 0.406825 0.602898 0.083 Uiso 1 1 calc R U . . .
H23C H 0.547668 0.370520 0.633030 0.083 Uiso 1 1 calc R U . . .
C24 C 0.45601(19) 0.2513(3) 0.4632(3) 0.0446(7) Uani 1 1 d . . . . .
H24A H 0.424151 0.254815 0.423084 0.054 Uiso 1 1 calc R U . . .
H24B H 0.430133 0.248870 0.508059 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4949(2) 0.1234(4) 0.4573(4) 0.0600(10) Uani 1 1 d . . . . .
H25A H 0.513645 0.115836 0.409216 0.090 Uiso 1 1 calc R U . . .
H25B H 0.465400 0.048781 0.466333 0.090 Uiso 1 1 calc R U . . .
H25C H 0.530595 0.123359 0.492673 0.090 Uiso 1 1 calc R U . . .
C26 C 0.5237(2) 0.7551(4) 0.3932(2) 0.0503(10) Uani 1 1 d . . . . .
H26A H 0.543141 0.755809 0.441775 0.060 Uiso 1 1 calc R U . . .
H26B H 0.485006 0.814663 0.393950 0.060 Uiso 1 1 calc R U . . .
C27 C 0.5748(3) 0.8119(5) 0.3410(3) 0.0651(14) Uani 1 1 d . . . . .
H27A H 0.556054 0.813837 0.292749 0.098 Uiso 1 1 calc R U . . .
H27B H 0.614399 0.756541 0.341316 0.098 Uiso 1 1 calc R U . . .
H27C H 0.586469 0.901397 0.355760 0.098 Uiso 1 1 calc R U . . .
C28 C 0.4691(2) 0.6110(4) 0.30484(19) 0.0451(9) Uani 1 1 d . . . . .
H28A H 0.449205 0.522780 0.298497 0.054 Uiso 1 1 calc R U . . .
H28B H 0.504375 0.620772 0.268594 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4165(2) 0.7144(6) 0.2911(2) 0.0600(13) Uani 1 1 d . . . . .
H29A H 0.395115 0.696900 0.245068 0.090 Uiso 1 1 calc R U . . .
H29B H 0.436970 0.801697 0.290039 0.090 Uiso 1 1 calc R U . . .
H29C H 0.383437 0.711234 0.329317 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2776(2) 0.9130(5) 0.4847(3) 0.0485(10) Uani 1 1 d . . . . .
C31 C 0.2335(2) 0.7891(6) 0.4868(3) 0.0668(14) Uani 1 1 d . . . . .
H31A H 0.257839 0.714241 0.466851 0.100 Uiso 1 1 calc R U . . .
H31B H 0.193564 0.804485 0.458422 0.100 Uiso 1 1 calc R U . . .
H31C H 0.221193 0.769929 0.536338 0.100 Uiso 1 1 calc R U . . .
C32 C 0.2946(3) 0.9483(6) 0.4079(4) 0.0775(18) Uani 1 1 d . . . . .
H32A H 0.323244 1.025961 0.407404 0.116 Uiso 1 1 calc R U . . .
H32B H 0.253913 0.967475 0.381447 0.116 Uiso 1 1 calc R U . . .
H32C H 0.317504 0.874301 0.385296 0.116 Uiso 1 1 calc R U . . .
C33 C 0.2373(3) 1.0283(7) 0.5133(5) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.224661 1.010906 0.562948 0.147 Uiso 1 1 calc R U . . .
H33B H 0.197412 1.039250 0.484139 0.147 Uiso 1 1 calc R U . . .
H33C H 0.263806 1.108775 0.511042 0.147 Uiso 1 1 calc R U . . .
C34 C 0.52369(19) 0.8160(4) 0.65657(19) 0.0431(9) Uani 1 1 d . . . . .
C35 C 0.5162(3) 0.6854(6) 0.6941(2) 0.0667(14) Uani 1 1 d . . . . .
H35A H 0.475809 0.686226 0.722961 0.100 Uiso 1 1 calc R U . . .
H35B H 0.554394 0.670342 0.725114 0.100 Uiso 1 1 calc R U . . .
H35C H 0.513407 0.614901 0.658468 0.100 Uiso 1 1 calc R U . . .
C36 C 0.5847(2) 0.8158(6) 0.6082(3) 0.0562(12) Uani 1 1 d . . . . .
H36A H 0.624199 0.798397 0.636991 0.084 Uiso 1 1 calc R U . . .
H36B H 0.589026 0.901676 0.584848 0.084 Uiso 1 1 calc R U . . .
H36C H 0.580039 0.747127 0.571750 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5339(3) 0.9240(6) 0.7135(3) 0.0663(14) Uani 1 1 d . . . . .
H37A H 0.495633 0.926317 0.745603 0.099 Uiso 1 1 calc R U . . .
H37B H 0.538699 1.009573 0.689946 0.099 Uiso 1 1 calc R U . . .
H37C H 0.573801 0.904793 0.741254 0.099 Uiso 1 1 calc R U . . .
C38 C 0.24560(17) 0.3891(4) 0.31847(18) 0.0363(8) Uani 1 1 d . . . . .
C39 C 0.2978(2) 0.2939(5) 0.2885(2) 0.0489(10) Uani 1 1 d . . . . .
H39A H 0.341635 0.319721 0.305795 0.073 Uiso 1 1 calc R U . . .
H39B H 0.297181 0.297136 0.236144 0.073 Uiso 1 1 calc R U . . .
H39C H 0.287963 0.204206 0.304474 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1775(2) 0.3340(6) 0.2949(2) 0.0550(11) Uani 1 1 d . . . . .
H40A H 0.170354 0.247916 0.317187 0.083 Uiso 1 1 calc R U . . .
H40B H 0.176648 0.324666 0.242804 0.083 Uiso 1 1 calc R U . . .
H40C H 0.142576 0.394702 0.309956 0.083 Uiso 1 1 calc R U . . .
C41 C 0.2536(3) 0.5264(5) 0.2854(3) 0.0624(13) Uani 1 1 d . . . . .
H41A H 0.217015 0.582781 0.300643 0.094 Uiso 1 1 calc R U . . .
H41B H 0.253531 0.519144 0.233118 0.094 Uiso 1 1 calc R U . . .
H41C H 0.295519 0.564961 0.301177 0.094 Uiso 1 1 calc R U . . .
C42 C 0.2705(2) 0.4204(4) 0.6384(2) 0.0434(9) Uani 1 1 d . . . . .
C43 C 0.3225(2) 0.3228(5) 0.6634(2) 0.0549(11) Uani 1 1 d . . . . .
H43A H 0.308329 0.233224 0.651492 0.082 Uiso 1 1 calc R U . . .
H43B H 0.328100 0.330408 0.715301 0.082 Uiso 1 1 calc R U . . .
H43C H 0.364533 0.341710 0.639639 0.082 Uiso 1 1 calc R U . . .
C44 C 0.2043(3) 0.3824(7) 0.6760(3) 0.0708(15) Uani 1 1 d . . . . .
H44A H 0.168859 0.439627 0.658645 0.106 Uiso 1 1 calc R U . . .
H44B H 0.209093 0.393079 0.727789 0.106 Uiso 1 1 calc R U . . .
H44C H 0.193559 0.290549 0.665086 0.106 Uiso 1 1 calc R U . . .
C45 C 0.2896(3) 0.5593(5) 0.6616(3) 0.0589(12) Uani 1 1 d . . . . .
H45A H 0.332426 0.582556 0.640687 0.088 Uiso 1 1 calc R U . . .
H45B H 0.292753 0.562774 0.713884 0.088 Uiso 1 1 calc R U . . .
H45C H 0.256016 0.621737 0.645256 0.088 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 O1 1.991(2) . ?
Co1 O2 1.985(2) . ?
Co1 O3 1.964(3) . ?
Co1 O4 1.981(3) . ?
Co1 N1 2.157(3) . ?
Co1 N2 2.166(3) . ?
O1 C1 1.320(4) . ?
O2 C2 1.298(4) . ?
O3 C3 1.310(4) . ?
O4 C4 1.318(4) . ?
N1 C19 1.481(5) . ?
N1 C22 1.505(5) . ?
N1 C24 1.500(4) . ?
N2 C20 1.484(5) . ?
N2 C26 1.503(5) . ?
N2 C28 1.499(5) . ?
C3 C8 1.445(5) . ?
C3 C4 1.463(6) . ?
C8 C5 1.373(6) . ?
C8 C42 1.540(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C7 C4 1.425(5) . ?
C7 C38 1.535(5) . ?
C1 C12 1.421(5) . ?
C1 C2 1.468(5) . ?
C12 C13 1.372(6) . ?
C12 C34 1.554(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 C2 1.432(5) . ?
C15 C30 1.533(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.524(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.535(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.519(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.543(7) . ?
C30 C32 1.520(8) . ?
C30 C33 1.525(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.509(7) . ?
C34 C36 1.533(6) . ?
C34 C37 1.544(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.540(5) . ?
C38 C40 1.552(5) . ?
C38 C41 1.536(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.521(6) . ?
C42 C44 1.562(6) . ?
C42 C45 1.527(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 98.98(11) . . ?
O1 Co1 N2 92.19(10) . . ?
O2 Co1 O1 81.61(10) . . ?
O2 Co1 N1 179.40(12) . . ?
O2 Co1 N2 94.61(11) . . ?
O3 Co1 O1 88.14(10) . . ?
O3 Co1 O2 88.11(10) . . ?
O3 Co1 O4 82.17(10) . . ?
O3 Co1 N1 91.97(11) . . ?
O3 Co1 N2 177.27(11) . . ?
O4 Co1 O1 164.67(10) . . ?
O4 Co1 O2 86.20(10) . . ?
O4 Co1 N1 93.23(11) . . ?
O4 Co1 N2 98.05(11) . . ?
N1 Co1 N2 85.30(12) . . ?
C1 O1 Co1 112.1(2) . . ?
C2 O2 Co1 113.1(2) . . ?
C3 O3 Co1 111.9(2) . . ?
C4 O4 Co1 111.4(2) . . ?
C19 N1 Co1 102.7(2) . . ?
C19 N1 C22 108.8(3) . . ?
C19 N1 C24 109.4(3) . . ?
C22 N1 Co1 112.5(2) . . ?
C24 N1 Co1 111.7(2) . . ?
C24 N1 C22 111.3(3) . . ?
C20 N2 Co1 103.8(2) . . ?
C20 N2 C26 109.8(3) . . ?
C20 N2 C28 108.4(3) . . ?
C26 N2 Co1 111.6(2) . . ?
C28 N2 Co1 112.2(2) . . ?
C28 N2 C26 110.7(3) . . ?
O3 C3 C8 122.8(3) . . ?
O3 C3 C4 115.7(3) . . ?
C8 C3 C4 121.5(3) . . ?
C3 C8 C42 119.9(3) . . ?
C5 C8 C3 115.4(3) . . ?
C5 C8 C42 124.7(4) . . ?
C8 C5 H5 118.4 . . ?
C8 C5 C6 123.1(4) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 118.2 . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C4 115.9(3) . . ?
C6 C7 C38 123.0(3) . . ?
C4 C7 C38 121.0(3) . . ?
O4 C4 C3 115.2(3) . . ?
O4 C4 C7 124.3(3) . . ?
C7 C4 C3 120.5(3) . . ?
O1 C1 C12 124.2(3) . . ?
O1 C1 C2 115.8(3) . . ?
C12 C1 C2 120.0(3) . . ?
C1 C12 C34 120.0(3) . . ?
C13 C12 C1 116.7(3) . . ?
C13 C12 C34 123.3(4) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(4) . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C2 115.5(4) . . ?
C14 C15 C30 123.5(4) . . ?
C2 C15 C30 121.0(3) . . ?
O2 C2 C1 115.3(3) . . ?
O2 C2 C15 123.2(3) . . ?
C15 C2 C1 121.5(3) . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
N1 C19 C20 111.5(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
N2 C20 C19 111.2(3) . . ?
N2 C20 H20A 109.4 . . ?
N2 C20 H20B 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N1 C22 H22A 108.7 . . ?
N1 C22 H22B 108.7 . . ?
N1 C22 C23 114.4(4) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 108.2 . . ?
N1 C24 H24B 108.2 . . ?
N1 C24 C25 116.3(3) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
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 . . ?
N2 C26 H26A 108.2 . . ?
N2 C26 H26B 108.2 . . ?
N2 C26 C27 116.4(4) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
N2 C28 C29 114.2(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 C31 110.4(4) . . ?
C32 C30 C15 110.1(4) . . ?
C32 C30 C31 110.3(4) . . ?
C32 C30 C33 105.7(5) . . ?
C33 C30 C15 112.2(4) . . ?
C33 C30 C31 108.0(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C12 109.1(3) . . ?
C35 C34 C36 110.8(4) . . ?
C35 C34 C37 108.6(4) . . ?
C36 C34 C12 109.9(3) . . ?
C36 C34 C37 107.5(4) . . ?
C37 C34 C12 111.0(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C38 C39 110.1(3) . . ?
C7 C38 C40 112.2(3) . . ?
C7 C38 C41 109.7(3) . . ?
C39 C38 C40 106.3(3) . . ?
C41 C38 C39 110.6(4) . . ?
C41 C38 C40 107.9(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C8 C42 C44 110.2(4) . . ?
C43 C42 C8 110.4(3) . . ?
C43 C42 C44 107.1(4) . . ?
C43 C42 C45 109.9(4) . . ?
C45 C42 C8 110.6(3) . . ?
C45 C42 C44 108.6(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C12 173.2(3) . . . . ?
Co1 O1 C1 C2 -7.1(3) . . . . ?
Co1 O2 C2 C1 13.3(3) . . . . ?
Co1 O2 C2 C15 -168.6(3) . . . . ?
Co1 O3 C3 C8 -167.1(3) . . . . ?
Co1 O3 C3 C4 14.1(4) . . . . ?
Co1 O4 C4 C3 -12.7(4) . . . . ?
Co1 O4 C4 C7 166.6(3) . . . . ?
Co1 N1 C19 C20 43.8(4) . . . . ?
Co1 N1 C22 C23 74.6(4) . . . . ?
Co1 N1 C24 C25 174.2(4) . . . . ?
Co1 N2 C20 C19 38.3(4) . . . . ?
Co1 N2 C26 C27 175.9(4) . . . . ?
Co1 N2 C28 C29 73.5(4) . . . . ?
O1 C1 C12 C13 -180.0(4) . . . . ?
O1 C1 C12 C34 -0.4(5) . . . . ?
O1 C1 C2 O2 -4.1(4) . . . . ?
O1 C1 C2 C15 177.7(3) . . . . ?
O3 C3 C8 C5 178.5(3) . . . . ?
O3 C3 C8 C42 -0.2(5) . . . . ?
O3 C3 C4 O4 -0.8(5) . . . . ?
O3 C3 C4 C7 179.9(3) . . . . ?
N1 C19 C20 N2 -59.4(4) . . . . ?
C3 C8 C5 C6 2.4(6) . . . . ?
C3 C8 C42 C43 -61.1(5) . . . . ?
C3 C8 C42 C44 -179.2(4) . . . . ?
C3 C8 C42 C45 60.8(5) . . . . ?
C8 C3 C4 O4 -179.6(3) . . . . ?
C8 C3 C4 C7 1.1(6) . . . . ?
C8 C5 C6 C7 -0.2(7) . . . . ?
C5 C8 C42 C43 120.4(4) . . . . ?
C5 C8 C42 C44 2.3(6) . . . . ?
C5 C8 C42 C45 -117.8(5) . . . . ?
C5 C6 C7 C4 -1.7(6) . . . . ?
C5 C6 C7 C38 179.7(4) . . . . ?
C6 C7 C4 O4 -178.0(3) . . . . ?
C6 C7 C4 C3 1.2(5) . . . . ?
C6 C7 C38 C39 -125.7(4) . . . . ?
C6 C7 C38 C40 -7.5(5) . . . . ?
C6 C7 C38 C41 112.4(4) . . . . ?
C4 C3 C8 C5 -2.8(5) . . . . ?
C4 C3 C8 C42 178.5(4) . . . . ?
C4 C7 C38 C39 55.8(5) . . . . ?
C4 C7 C38 C40 173.9(4) . . . . ?
C4 C7 C38 C41 -66.2(5) . . . . ?
C1 C12 C13 C14 2.4(7) . . . . ?
C1 C12 C34 C35 -62.9(5) . . . . ?
C1 C12 C34 C36 58.8(5) . . . . ?
C1 C12 C34 C37 177.6(4) . . . . ?
C12 C1 C2 O2 175.6(3) . . . . ?
C12 C1 C2 C15 -2.6(5) . . . . ?
C12 C13 C14 C15 -3.1(8) . . . . ?
C13 C12 C34 C35 116.7(5) . . . . ?
C13 C12 C34 C36 -121.6(5) . . . . ?
C13 C12 C34 C37 -2.8(6) . . . . ?
C13 C14 C15 C2 0.8(7) . . . . ?
C13 C14 C15 C30 -179.7(5) . . . . ?
C14 C15 C2 O2 -176.1(4) . . . . ?
C14 C15 C2 C1 2.0(6) . . . . ?
C14 C15 C30 C31 -122.5(5) . . . . ?
C14 C15 C30 C32 115.4(5) . . . . ?
C14 C15 C30 C33 -2.0(7) . . . . ?
C2 C1 C12 C13 0.3(5) . . . . ?
C2 C1 C12 C34 179.9(3) . . . . ?
C2 C15 C30 C31 57.1(5) . . . . ?
C2 C15 C30 C32 -65.0(6) . . . . ?
C2 C15 C30 C33 177.6(5) . . . . ?
C19 N1 C22 C23 -172.2(4) . . . . ?
C19 N1 C24 C25 61.2(5) . . . . ?
C20 N2 C26 C27 61.3(5) . . . . ?
C20 N2 C28 C29 -172.5(4) . . . . ?
C22 N1 C19 C20 -75.7(4) . . . . ?
C22 N1 C24 C25 -59.1(5) . . . . ?
C24 N1 C19 C20 162.6(3) . . . . ?
C24 N1 C22 C23 -51.6(5) . . . . ?
C26 N2 C20 C19 157.8(3) . . . . ?
C26 N2 C28 C29 -52.0(5) . . . . ?
C28 N2 C20 C19 -81.1(4) . . . . ?
C28 N2 C26 C27 -58.4(5) . . . . ?
C30 C15 C2 O2 4.4(6) . . . . ?
C30 C15 C2 C1 -177.6(4) . . . . ?
C34 C12 C13 C14 -177.2(4) . . . . ?
C38 C7 C4 O4 0.6(5) . . . . ?
C38 C7 C4 C3 179.9(3) . . . . ?
C42 C8 C5 C6 -178.9(4) . . . . ?

_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 6.053
_oxdiff_exptl_absorpt_empirical_full_min 0.296
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55218
2 0.44782

####################################################################### 
# 
# 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_36_teeda_250K
_audit_block_doi                 10.5517/ccdc.csd.cc2jtwy6
_database_code_depnum_ccdc_archive 'CCDC 2348589'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.4554(8)
_cell_length_b                   10.3488(4)
_cell_length_c                   18.7372(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3966.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22216
_cell_measurement_temperature    249.98(11)
_cell_measurement_theta_max      30.3460
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      249.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  12.00   0.50    2.00    --  -14.96  81.00 166.00  116
  2  ω     15.00  47.00   0.50    2.00    --   15.74 -81.00  43.00   64
  3  ω     21.00  68.00   0.50    2.00    --  -14.96  19.00 120.00   94
  4  ω     21.00  67.00   0.50    2.00    --  -14.96  19.00-120.00   92
  5  ω    -44.00 -15.00   0.50    2.00    --  -14.96  77.00   0.00   58
  6  ω    -45.00   8.00   0.50    2.00    --  -14.96 -57.00-150.00  106
  7  ω    -55.00   6.00   0.50    2.00    --  -14.96 -57.00 150.00  122
  8  ω    -10.00  18.00   0.50    2.00    --  -14.96  77.00   0.00   56
  9  ω     42.00  68.00   0.50    2.00    --  -14.96  19.00   0.00   52
 10  ω     -5.00  58.00   0.50    2.00    --   15.74  57.00 120.00  126
 11  ω     -5.00  57.00   0.50    2.00    --   15.74  57.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078247000
_diffrn_orient_matrix_UB_12      0.0654165000
_diffrn_orient_matrix_UB_13      -0.0073509000
_diffrn_orient_matrix_UB_21      0.0288624000
_diffrn_orient_matrix_UB_22      0.0058295000
_diffrn_orient_matrix_UB_23      -0.0207162000
_diffrn_orient_matrix_UB_31      -0.0175192000
_diffrn_orient_matrix_UB_32      -0.0196353000
_diffrn_orient_matrix_UB_33      -0.0308485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7943
_reflns_number_total             9078
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.419(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.023
_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)+(0.0756P)²+0.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1113
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58121
 0.41879
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C19(H19A,
 H19B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C), C25(H25A,H25B,
 H25C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,
 H44B,H44C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C),
 C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C)
;
_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 0.56613(2) 0.55030(3) 0.54009(3) 0.03377(11) Uani 1 1 d . . . . .
O3 O 0.62682(13) 0.4749(2) 0.46398(11) 0.0413(5) Uani 1 1 d . . . . .
O4 O 0.63582(12) 0.4652(2) 0.60290(12) 0.0395(5) Uani 1 1 d . . . . .
O1 O 0.52297(10) 0.6620(2) 0.46236(11) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.62484(9) 0.71237(19) 0.54149(14) 0.0446(4) Uani 1 1 d . . . . .
N2 N 0.49804(14) 0.6194(3) 0.62458(15) 0.0451(6) Uani 1 1 d . . . . .
N1 N 0.50136(11) 0.3784(2) 0.53875(18) 0.0427(5) Uani 1 1 d . . . . .
C4 C 0.68839(17) 0.4345(3) 0.5677(2) 0.0386(7) Uani 1 1 d . . . . .
C7 C 0.74843(16) 0.3976(3) 0.6008(2) 0.0448(7) Uani 1 1 d . . . . .
C42 C 0.7311(2) 0.4149(4) 0.3619(2) 0.0582(10) Uani 1 1 d . . . . .
C30 C 0.4777(2) 0.8235(4) 0.34328(19) 0.0587(9) Uani 1 1 d . . . . .
C34 C 0.7205(2) 0.9164(5) 0.5167(3) 0.0684(12) Uani 1 1 d . . . . .
C1 C 0.55642(14) 0.7639(3) 0.44560(16) 0.0396(6) Uani 1 1 d . . . . .
C22 C 0.4539(2) 0.3817(5) 0.4775(2) 0.0605(11) Uani 1 1 d . . . . .
H22A H 0.432767 0.466683 0.476343 0.073 Uiso 1 1 calc R U . . .
H22B H 0.419820 0.316920 0.485770 0.073 Uiso 1 1 calc R U . . .
C2 C 0.61524(15) 0.7900(3) 0.48891(17) 0.0425(7) Uani 1 1 d . . . . .
C38 C 0.75458(17) 0.3898(4) 0.68226(19) 0.0504(8) Uani 1 1 d . . . . .
C6 C 0.79952(17) 0.3741(4) 0.5547(2) 0.0568(10) Uani 1 1 d . . . . .
H6 H 0.840333 0.352963 0.574563 0.068 Uiso 1 1 calc R U . . .
C12 C 0.65797(18) 0.8967(4) 0.4728(2) 0.0557(9) Uani 1 1 d . . . . .
C8 C 0.73836(17) 0.4097(3) 0.4436(2) 0.0472(8) Uani 1 1 d . . . . .
C24 C 0.53993(17) 0.2565(3) 0.5395(3) 0.0590(8) Uani 1 1 d . . . . .
H24A H 0.570659 0.260764 0.579598 0.071 Uiso 1 1 calc R U . . .
H24B H 0.565893 0.253075 0.495626 0.071 Uiso 1 1 calc R U . . .
C3 C 0.68265(17) 0.4406(3) 0.4891(2) 0.0401(8) Uani 1 1 d . . . . .
C28 C 0.5282(2) 0.6100(4) 0.69687(18) 0.0584(9) Uani 1 1 d . . . . .
H28A H 0.546384 0.523064 0.702838 0.070 Uiso 1 1 calc R U . . .
H28B H 0.493881 0.621277 0.732846 0.070 Uiso 1 1 calc R U . . .
C20 C 0.44264(19) 0.5274(4) 0.6202(2) 0.0565(10) Uani 1 1 d . . . . .
H20A H 0.413167 0.554316 0.581781 0.068 Uiso 1 1 calc R U . . .
H20B H 0.418027 0.530030 0.665098 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4862(3) 0.6979(6) 0.3043(3) 0.0896(16) Uani 1 1 d . . . . .
H31A H 0.525688 0.701531 0.275639 0.134 Uiso 1 1 calc R U . . .
H31B H 0.448833 0.683182 0.273527 0.134 Uiso 1 1 calc R U . . .
H31C H 0.489723 0.627939 0.338512 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4849(3) 0.3564(6) 0.4056(2) 0.0821(14) Uani 1 1 d . . . . .
H23A H 0.452942 0.371067 0.368238 0.123 Uiso 1 1 calc R U . . .
H23B H 0.499991 0.267655 0.403541 0.123 Uiso 1 1 calc R U . . .
H23C H 0.521688 0.414349 0.398943 0.123 Uiso 1 1 calc R U . . .
C43 C 0.6788(3) 0.3233(5) 0.3366(3) 0.0765(13) Uani 1 1 d . . . . .
H43A H 0.689987 0.235932 0.350715 0.115 Uiso 1 1 calc R U . . .
H43B H 0.675514 0.327808 0.284974 0.115 Uiso 1 1 calc R U . . .
H43C H 0.637232 0.347268 0.357669 0.115 Uiso 1 1 calc R U . . .
C5 C 0.79468(19) 0.3795(4) 0.4789(2) 0.0583(9) Uani 1 1 d . . . . .
H5 H 0.832244 0.361405 0.451757 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5016(2) 0.1305(4) 0.5457(4) 0.0829(13) Uani 1 1 d . . . . .
H25A H 0.466079 0.130615 0.511327 0.124 Uiso 1 1 calc R U . . .
H25B H 0.483870 0.122536 0.593483 0.124 Uiso 1 1 calc R U . . .
H25C H 0.530406 0.058100 0.536045 0.124 Uiso 1 1 calc R U . . .
C19 C 0.4649(2) 0.3915(4) 0.6066(2) 0.0548(10) Uani 1 1 d . . . . .
H19A H 0.492969 0.363487 0.646093 0.066 Uiso 1 1 calc R U . . .
H19B H 0.426708 0.334420 0.605412 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7027(2) 0.2993(5) 0.7129(2) 0.0696(12) Uani 1 1 d . . . . .
H39A H 0.659803 0.326130 0.696477 0.104 Uiso 1 1 calc R U . . .
H39B H 0.704055 0.302633 0.764626 0.104 Uiso 1 1 calc R U . . .
H39C H 0.711191 0.211634 0.697099 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4753(2) 0.7543(4) 0.6096(2) 0.0631(10) Uani 1 1 d . . . . .
H26A H 0.457183 0.756277 0.561158 0.076 Uiso 1 1 calc R U . . .
H26B H 0.513592 0.811248 0.609991 0.076 Uiso 1 1 calc R U . . .
C40 C 0.7480(3) 0.5267(5) 0.7142(3) 0.0833(15) Uani 1 1 d . . . . .
H40A H 0.784816 0.579177 0.699063 0.125 Uiso 1 1 calc R U . . .
H40B H 0.747452 0.521223 0.765833 0.125 Uiso 1 1 calc R U . . .
H40C H 0.707684 0.565867 0.697614 0.125 Uiso 1 1 calc R U . . .
C15 C 0.53941(18) 0.8503(4) 0.38889(18) 0.0499(8) Uani 1 1 d . . . . .
C41 C 0.8219(2) 0.3361(6) 0.7059(3) 0.0801(14) Uani 1 1 d . . . . .
H41A H 0.827092 0.248642 0.688208 0.120 Uiso 1 1 calc R U . . .
H41B H 0.824364 0.335774 0.757647 0.120 Uiso 1 1 calc R U . . .
H41C H 0.856397 0.390297 0.686817 0.120 Uiso 1 1 calc R U . . .
C44 C 0.7961(3) 0.3757(7) 0.3250(3) 0.0947(17) Uani 1 1 d . . . . .
H44A H 0.830964 0.431908 0.341239 0.142 Uiso 1 1 calc R U . . .
H44B H 0.791320 0.383815 0.273652 0.142 Uiso 1 1 calc R U . . .
H44C H 0.806516 0.286884 0.336940 0.142 Uiso 1 1 calc R U . . .
C32 C 0.4174(2) 0.8193(6) 0.3906(3) 0.0811(14) Uani 1 1 d . . . . .
H32A H 0.379037 0.803533 0.361420 0.122 Uiso 1 1 calc R U . . .
H32B H 0.412663 0.901280 0.415126 0.122 Uiso 1 1 calc R U . . .
H32C H 0.422046 0.750472 0.425319 0.122 Uiso 1 1 calc R U . . .
C14 C 0.5801(3) 0.9534(4) 0.3779(3) 0.0709(12) Uani 1 1 d . . . . .
H14 H 0.569118 1.013353 0.342141 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4245(3) 0.8104(6) 0.6603(3) 0.0898(17) Uani 1 1 d . . . . .
H27A H 0.415280 0.899168 0.647086 0.135 Uiso 1 1 calc R U . . .
H27B H 0.441130 0.807797 0.708758 0.135 Uiso 1 1 calc R U . . .
H27C H 0.384599 0.759880 0.657401 0.135 Uiso 1 1 calc R U . . .
C35 C 0.7650(2) 0.7978(6) 0.5101(4) 0.0967(18) Uani 1 1 d . . . . .
H35A H 0.742487 0.722375 0.528505 0.145 Uiso 1 1 calc R U . . .
H35B H 0.804740 0.812015 0.537264 0.145 Uiso 1 1 calc R U . . .
H35C H 0.776008 0.783946 0.460307 0.145 Uiso 1 1 calc R U . . .
C29 C 0.5819(2) 0.7085(6) 0.7106(2) 0.0797(14) Uani 1 1 d . . . . .
H29A H 0.613205 0.706239 0.671734 0.120 Uiso 1 1 calc R U . . .
H29B H 0.603942 0.687823 0.755046 0.120 Uiso 1 1 calc R U . . .
H29C H 0.562928 0.794140 0.713889 0.120 Uiso 1 1 calc R U . . .
C45 C 0.7141(3) 0.5531(5) 0.3387(3) 0.0843(15) Uani 1 1 d . . . . .
H45A H 0.670957 0.575536 0.356160 0.126 Uiso 1 1 calc R U . . .
H45B H 0.714720 0.558524 0.287052 0.126 Uiso 1 1 calc R U . . .
H45C H 0.746053 0.612677 0.358340 0.126 Uiso 1 1 calc R U . . .
C33 C 0.4675(3) 0.9320(6) 0.2867(3) 0.0941(18) Uani 1 1 d . . . . .
H33A H 0.507516 0.943749 0.259703 0.141 Uiso 1 1 calc R U . . .
H33B H 0.456290 1.012078 0.310645 0.141 Uiso 1 1 calc R U . . .
H33C H 0.432412 0.907614 0.254625 0.141 Uiso 1 1 calc R U . . .
C13 C 0.6383(3) 0.9741(5) 0.4182(3) 0.0758(13) Uani 1 1 d . . . . .
H13 H 0.664678 1.045351 0.406358 0.091 Uiso 1 1 calc R U . . .
C36 C 0.7054(4) 0.9454(7) 0.5931(4) 0.114(3) Uani 1 1 d . . . . .
H36A H 0.680410 1.024889 0.596041 0.172 Uiso 1 1 calc R U . . .
H36B H 0.745808 0.954906 0.619608 0.172 Uiso 1 1 calc R U . . .
H36C H 0.680005 0.875039 0.613261 0.172 Uiso 1 1 calc R U . . .
C37 C 0.7585(4) 1.0360(8) 0.4908(5) 0.132(3) Uani 1 1 d . . . . .
H37A H 0.770486 1.024755 0.441120 0.198 Uiso 1 1 calc R U . . .
H37B H 0.797659 1.046575 0.519359 0.198 Uiso 1 1 calc R U . . .
H37C H 0.731147 1.112146 0.495640 0.198 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 O3 2.046(2) . ?
Co1 O4 2.047(2) . ?
Co1 O1 2.059(2) . ?
Co1 O2 2.063(2) . ?
Co1 N2 2.227(3) . ?
Co1 N1 2.219(2) . ?
O3 C3 1.285(4) . ?
O4 C4 1.301(4) . ?
O1 C1 1.296(4) . ?
O2 C2 1.286(4) . ?
N2 C28 1.491(5) . ?
N2 C20 1.483(5) . ?
N2 C26 1.498(5) . ?
N1 C22 1.504(5) . ?
N1 C24 1.487(4) . ?
N1 C19 1.480(5) . ?
C4 C7 1.427(5) . ?
C4 C3 1.478(6) . ?
C7 C38 1.534(5) . ?
C7 C6 1.378(5) . ?
C42 C8 1.539(5) . ?
C42 C43 1.506(6) . ?
C42 C44 1.553(6) . ?
C42 C45 1.534(7) . ?
C30 C31 1.501(7) . ?
C30 C15 1.550(5) . ?
C30 C32 1.518(6) . ?
C30 C33 1.558(6) . ?
C34 C12 1.535(6) . ?
C34 C35 1.533(8) . ?
C34 C36 1.496(10) . ?
C34 C37 1.539(7) . ?
C1 C2 1.476(4) . ?
C1 C15 1.432(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.511(6) . ?
C2 C12 1.440(5) . ?
C38 C39 1.528(6) . ?
C38 C40 1.544(7) . ?
C38 C41 1.550(5) . ?
C6 H6 0.9400 . ?
C6 C5 1.425(6) . ?
C12 C13 1.359(6) . ?
C8 C3 1.459(5) . ?
C8 C5 1.364(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.527(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.521(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C19 1.501(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C5 H5 0.9400 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.524(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C15 C14 1.368(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C14 H14 0.9400 . ?
C14 C13 1.428(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C13 H13 0.9400 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 79.29(9) . . ?
O3 Co1 O1 88.93(9) . . ?
O3 Co1 O2 88.04(10) . . ?
O3 Co1 N2 176.31(10) . . ?
O3 Co1 N1 92.78(10) . . ?
O4 Co1 O1 161.22(9) . . ?
O4 Co1 O2 86.38(9) . . ?
O4 Co1 N2 99.50(10) . . ?
O4 Co1 N1 94.44(10) . . ?
O1 Co1 O2 78.58(9) . . ?
O1 Co1 N2 93.11(10) . . ?
O1 Co1 N1 100.74(10) . . ?
O2 Co1 N2 95.38(10) . . ?
O2 Co1 N1 178.93(8) . . ?
N1 Co1 N2 83.82(11) . . ?
C3 O3 Co1 112.9(2) . . ?
C4 O4 Co1 112.9(2) . . ?
C1 O1 Co1 113.72(19) . . ?
C2 O2 Co1 114.15(19) . . ?
C28 N2 Co1 111.5(2) . . ?
C28 N2 C26 111.1(3) . . ?
C20 N2 Co1 103.5(2) . . ?
C20 N2 C28 108.9(3) . . ?
C20 N2 C26 110.6(3) . . ?
C26 N2 Co1 111.1(2) . . ?
C22 N1 Co1 112.0(2) . . ?
C24 N1 Co1 111.28(17) . . ?
C24 N1 C22 111.7(3) . . ?
C19 N1 Co1 102.5(2) . . ?
C19 N1 C22 109.2(3) . . ?
C19 N1 C24 109.7(3) . . ?
O4 C4 C7 123.8(3) . . ?
O4 C4 C3 115.4(3) . . ?
C7 C4 C3 120.8(3) . . ?
C4 C7 C38 121.1(3) . . ?
C6 C7 C4 115.4(3) . . ?
C6 C7 C38 123.5(3) . . ?
C8 C42 C44 110.6(4) . . ?
C43 C42 C8 111.1(3) . . ?
C43 C42 C44 107.6(4) . . ?
C43 C42 C45 109.7(4) . . ?
C45 C42 C8 109.6(4) . . ?
C45 C42 C44 108.1(4) . . ?
C31 C30 C15 109.2(3) . . ?
C31 C30 C32 110.7(5) . . ?
C31 C30 C33 108.0(4) . . ?
C15 C30 C33 110.8(4) . . ?
C32 C30 C15 110.2(3) . . ?
C32 C30 C33 108.0(4) . . ?
C12 C34 C37 111.0(4) . . ?
C35 C34 C12 110.2(4) . . ?
C35 C34 C37 108.6(5) . . ?
C36 C34 C12 111.5(5) . . ?
C36 C34 C35 111.2(5) . . ?
C36 C34 C37 104.2(6) . . ?
O1 C1 C2 116.5(3) . . ?
O1 C1 C15 124.1(3) . . ?
C15 C1 C2 119.5(3) . . ?
N1 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
N1 C22 C23 113.9(4) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O2 C2 C1 115.5(3) . . ?
O2 C2 C12 123.1(3) . . ?
C12 C2 C1 121.3(3) . . ?
C7 C38 C40 109.2(3) . . ?
C7 C38 C41 112.1(3) . . ?
C39 C38 C7 110.5(3) . . ?
C39 C38 C40 110.9(4) . . ?
C39 C38 C41 106.9(3) . . ?
C40 C38 C41 107.2(4) . . ?
C7 C6 H6 117.8 . . ?
C7 C6 C5 124.4(3) . . ?
C5 C6 H6 117.8 . . ?
C2 C12 C34 119.7(3) . . ?
C13 C12 C34 124.8(4) . . ?
C13 C12 C2 115.5(4) . . ?
C3 C8 C42 119.9(3) . . ?
C5 C8 C42 124.9(3) . . ?
C5 C8 C3 115.2(3) . . ?
N1 C24 H24A 108.1 . . ?
N1 C24 H24B 108.1 . . ?
N1 C24 C25 116.9(3) . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
O3 C3 C4 116.6(3) . . ?
O3 C3 C8 122.7(3) . . ?
C8 C3 C4 120.7(3) . . ?
N2 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
N2 C28 C29 114.1(4) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
N2 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
N2 C20 C19 112.3(3) . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C6 C5 H5 118.3 . . ?
C8 C5 C6 123.4(3) . . ?
C8 C5 H5 118.3 . . ?
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 C19 C20 112.7(3) . . ?
N1 C19 H19A 109.1 . . ?
N1 C19 H19B 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C26 H26A 108.1 . . ?
N2 C26 H26B 108.1 . . ?
N2 C26 C27 116.7(4) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 C15 C30 119.7(3) . . ?
C14 C15 C30 123.5(3) . . ?
C14 C15 C1 116.8(3) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C14 H14 118.5 . . ?
C15 C14 C13 123.0(4) . . ?
C13 C14 H14 118.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C13 C14 123.8(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C3 C4 12.6(4) . . . . ?
Co1 O3 C3 C8 -166.9(3) . . . . ?
Co1 O4 C4 C7 167.4(3) . . . . ?
Co1 O4 C4 C3 -12.3(4) . . . . ?
Co1 O1 C1 C2 -5.9(3) . . . . ?
Co1 O1 C1 C15 174.4(3) . . . . ?
Co1 O2 C2 C1 11.5(3) . . . . ?
Co1 O2 C2 C12 -169.1(3) . . . . ?
Co1 N2 C28 C29 71.8(4) . . . . ?
Co1 N2 C20 C19 38.9(4) . . . . ?
Co1 N2 C26 C27 175.7(4) . . . . ?
Co1 N1 C22 C23 72.6(4) . . . . ?
Co1 N1 C24 C25 174.5(4) . . . . ?
Co1 N1 C19 C20 43.2(3) . . . . ?
O4 C4 C7 C38 1.0(5) . . . . ?
O4 C4 C7 C6 -177.2(3) . . . . ?
O4 C4 C3 O3 -0.2(5) . . . . ?
O4 C4 C3 C8 179.4(3) . . . . ?
O1 C1 C2 O2 -3.9(4) . . . . ?
O1 C1 C2 C12 176.8(3) . . . . ?
O1 C1 C15 C30 -0.3(5) . . . . ?
O1 C1 C15 C14 -179.8(4) . . . . ?
O2 C2 C12 C34 3.9(6) . . . . ?
O2 C2 C12 C13 -175.9(4) . . . . ?
N2 C20 C19 N1 -60.1(4) . . . . ?
C4 C7 C38 C39 55.7(5) . . . . ?
C4 C7 C38 C40 -66.5(5) . . . . ?
C4 C7 C38 C41 174.8(4) . . . . ?
C4 C7 C6 C5 -2.5(6) . . . . ?
C7 C4 C3 O3 -179.9(3) . . . . ?
C7 C4 C3 C8 -0.3(5) . . . . ?
C7 C6 C5 C8 0.4(7) . . . . ?
C42 C8 C3 O3 -1.3(5) . . . . ?
C42 C8 C3 C4 179.2(3) . . . . ?
C42 C8 C5 C6 -179.2(4) . . . . ?
C30 C15 C14 C13 -177.2(5) . . . . ?
C34 C12 C13 C14 179.7(5) . . . . ?
C1 C2 C12 C34 -176.8(4) . . . . ?
C1 C2 C12 C13 3.4(6) . . . . ?
C1 C15 C14 C13 2.3(7) . . . . ?
C22 N1 C24 C25 -59.4(5) . . . . ?
C22 N1 C19 C20 -75.7(4) . . . . ?
C2 C1 C15 C30 -179.9(3) . . . . ?
C2 C1 C15 C14 0.5(5) . . . . ?
C2 C12 C13 C14 -0.6(7) . . . . ?
C38 C7 C6 C5 179.3(4) . . . . ?
C6 C7 C38 C39 -126.2(4) . . . . ?
C6 C7 C38 C40 111.5(4) . . . . ?
C6 C7 C38 C41 -7.1(5) . . . . ?
C24 N1 C22 C23 -53.1(5) . . . . ?
C24 N1 C19 C20 161.6(3) . . . . ?
C3 C4 C7 C38 -179.4(3) . . . . ?
C3 C4 C7 C6 2.4(5) . . . . ?
C3 C8 C5 C6 1.8(6) . . . . ?
C28 N2 C20 C19 -79.8(4) . . . . ?
C28 N2 C26 C27 -59.6(5) . . . . ?
C20 N2 C28 C29 -174.7(4) . . . . ?
C20 N2 C26 C27 61.4(5) . . . . ?
C31 C30 C15 C1 -63.1(5) . . . . ?
C31 C30 C15 C14 116.3(5) . . . . ?
C43 C42 C8 C3 -59.4(5) . . . . ?
C43 C42 C8 C5 121.7(4) . . . . ?
C5 C8 C3 O3 177.7(3) . . . . ?
C5 C8 C3 C4 -1.8(5) . . . . ?
C19 N1 C22 C23 -174.5(4) . . . . ?
C19 N1 C24 C25 61.8(5) . . . . ?
C26 N2 C28 C29 -52.8(4) . . . . ?
C26 N2 C20 C19 157.9(3) . . . . ?
C15 C1 C2 O2 175.9(3) . . . . ?
C15 C1 C2 C12 -3.5(5) . . . . ?
C15 C14 C13 C12 -2.4(9) . . . . ?
C44 C42 C8 C3 -178.8(4) . . . . ?
C44 C42 C8 C5 2.3(6) . . . . ?
C32 C30 C15 C1 58.7(5) . . . . ?
C32 C30 C15 C14 -121.9(5) . . . . ?
C35 C34 C12 C2 60.0(6) . . . . ?
C35 C34 C12 C13 -120.3(5) . . . . ?
C45 C42 C8 C3 62.1(5) . . . . ?
C45 C42 C8 C5 -116.8(5) . . . . ?
C33 C30 C15 C1 178.1(4) . . . . ?
C33 C30 C15 C14 -2.4(6) . . . . ?
C36 C34 C12 C2 -64.0(6) . . . . ?
C36 C34 C12 C13 115.7(6) . . . . ?
C37 C34 C12 C2 -179.6(5) . . . . ?
C37 C34 C12 C13 0.0(8) . . . . ?

_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 4.537
_oxdiff_exptl_absorpt_empirical_full_min 0.323
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58121
2 0.41879

####################################################################### 
# 
# 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_36_teeda_200k
_audit_block_doi                 10.5517/ccdc.csd.cc2kwbtm
_database_code_depnum_ccdc_archive 'CCDC 2379771'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.3540(7)
_cell_length_b                   10.2865(4)
_cell_length_c                   18.6663(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3908.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23566
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      30.1460
_cell_measurement_theta_min      2.7980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42096
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  12.00   0.50    2.00    --  -14.96  81.00 166.00  116
  2  ω     15.00  47.00   0.50    2.00    --   15.74 -81.00  43.00   64
  3  ω     21.00  68.00   0.50    2.00    --  -14.96  19.00 120.00   94
  4  ω     21.00  67.00   0.50    2.00    --  -14.96  19.00-120.00   92
  5  ω    -44.00 -15.00   0.50    2.00    --  -14.96  77.00   0.00   58
  6  ω    -45.00   8.00   0.50    2.00    --  -14.96 -57.00-150.00  106
  7  ω    -55.00   6.00   0.50    2.00    --  -14.96 -57.00 150.00  122
  8  ω    -10.00  18.00   0.50    2.00    --  -14.96  77.00   0.00   56
  9  ω     42.00  68.00   0.50    2.00    --  -14.96  19.00   0.00   52
 10  ω     -5.00  58.00   0.50    2.00    --   15.74  57.00 120.00  126
 11  ω     -5.00  57.00   0.50    2.00    --   15.74  57.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075539000
_diffrn_orient_matrix_UB_12      0.0660068000
_diffrn_orient_matrix_UB_13      0.0073132000
_diffrn_orient_matrix_UB_21      -0.0290723000
_diffrn_orient_matrix_UB_22      0.0054568000
_diffrn_orient_matrix_UB_23      0.0207215000
_diffrn_orient_matrix_UB_31      0.0176436000
_diffrn_orient_matrix_UB_32      -0.0192991000
_diffrn_orient_matrix_UB_33      0.0310006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7989
_reflns_number_total             8943
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.431(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.029
_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)+(0.0742P)²+0.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56914
 0.43086
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C19(H19A,
 H19B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C41(H41A,H41B,H41C), C36(H36A,
 H36B,H36C), C44(H44A,H44B,H44C), C27(H27A,H27B,H27C), C31(H31A,H31B,H31C),
 C29(H29A,H29B,H29C), C45(H45A,H45B,H45C), C37(H37A,H37B,H37C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C)
;
_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 0.56605(2) 0.45053(3) 0.46043(2) 0.02792(11) Uani 1 1 d . . . . .
O1 O 0.63532(12) 0.5355(2) 0.39739(12) 0.0339(5) Uani 1 1 d . . . . .
O2 O 0.62637(12) 0.5252(2) 0.53645(11) 0.0349(5) Uani 1 1 d . . . . .
O3 O 0.62489(9) 0.28914(19) 0.45873(13) 0.0376(4) Uani 1 1 d . . . . .
O4 O 0.52257(10) 0.3394(2) 0.53785(11) 0.0365(5) Uani 1 1 d . . . . .
N1 N 0.49793(13) 0.3810(3) 0.37645(14) 0.0379(6) Uani 1 1 d . . . . .
N2 N 0.50183(11) 0.6232(2) 0.46205(17) 0.0362(5) Uani 1 1 d . . . . .
C1 C 0.68822(16) 0.5657(3) 0.43258(19) 0.0333(7) Uani 1 1 d . . . . .
C30 C 0.7210(2) 0.0829(4) 0.4836(2) 0.0570(10) Uani 1 1 d . . . . .
C7 C 0.74859(16) 0.6022(3) 0.39960(18) 0.0383(7) Uani 1 1 d . . . . .
C42 C 0.73101(19) 0.5833(4) 0.63871(19) 0.0496(8) Uani 1 1 d . . . . .
C22 C 0.45419(19) 0.6193(4) 0.52349(19) 0.0490(9) Uani 1 1 d . . . . .
H22A H 0.432983 0.532717 0.524610 0.059 Uiso 1 1 calc R U . . .
H22B H 0.419391 0.684749 0.514995 0.059 Uiso 1 1 calc R U . . .
C4 C 0.55634(14) 0.2370(3) 0.55492(16) 0.0345(6) Uani 1 1 d . . . . .
C34 C 0.47734(18) 0.1770(4) 0.65761(18) 0.0495(8) Uani 1 1 d . . . . .
C38 C 0.75474(16) 0.6098(3) 0.31773(18) 0.0423(7) Uani 1 1 d . . . . .
C3 C 0.61537(14) 0.2108(3) 0.51134(16) 0.0362(6) Uani 1 1 d . . . . .
C15 C 0.65816(17) 0.1037(4) 0.52743(19) 0.0472(8) Uani 1 1 d . . . . .
C6 C 0.80026(16) 0.6250(4) 0.44567(19) 0.0477(9) Uani 1 1 d . . . . .
H6 H 0.841754 0.646072 0.425451 0.057 Uiso 1 1 calc R U . . .
C8 C 0.73857(16) 0.5892(3) 0.55681(19) 0.0404(7) Uani 1 1 d . . . . .
C24 C 0.54071(16) 0.7455(3) 0.4616(3) 0.0499(7) Uani 1 1 d . . . . .
H24A H 0.571964 0.741468 0.421069 0.060 Uiso 1 1 calc R U . . .
H24B H 0.566987 0.748595 0.506238 0.060 Uiso 1 1 calc R U . . .
C28 C 0.52819(19) 0.3896(4) 0.30380(17) 0.0494(8) Uani 1 1 d . . . . .
H28A H 0.546765 0.477782 0.297456 0.059 Uiso 1 1 calc R U . . .
H28B H 0.493311 0.377930 0.267393 0.059 Uiso 1 1 calc R U . . .
C2 C 0.68293(16) 0.5588(3) 0.51122(19) 0.0346(7) Uani 1 1 d . . . . .
C23 C 0.4851(2) 0.6451(5) 0.5955(2) 0.0663(11) Uani 1 1 d . . . . .
H23A H 0.499613 0.735810 0.597788 0.099 Uiso 1 1 calc R U . . .
H23B H 0.522899 0.587416 0.602063 0.099 Uiso 1 1 calc R U . . .
H23C H 0.452746 0.628834 0.633332 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4858(3) 0.3049(5) 0.6961(2) 0.0755(14) Uani 1 1 d . . . . .
H35A H 0.526067 0.302459 0.724881 0.113 Uiso 1 1 calc R U . . .
H35B H 0.447981 0.319966 0.727584 0.113 Uiso 1 1 calc R U . . .
H35C H 0.488805 0.375470 0.661002 0.113 Uiso 1 1 calc R U . . .
C20 C 0.44253(17) 0.4731(4) 0.3803(2) 0.0472(8) Uani 1 1 d . . . . .
H20A H 0.412430 0.446045 0.419258 0.057 Uiso 1 1 calc R U . . .
H20B H 0.417734 0.470330 0.334742 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5022(2) 0.8724(4) 0.4557(3) 0.0693(11) Uani 1 1 d . . . . .
H25A H 0.485101 0.881742 0.406923 0.104 Uiso 1 1 calc R U . . .
H25B H 0.531188 0.945711 0.466774 0.104 Uiso 1 1 calc R U . . .
H25C H 0.465487 0.871104 0.489739 0.104 Uiso 1 1 calc R U . . .
C39 C 0.7474(3) 0.4731(5) 0.2857(3) 0.0686(12) Uani 1 1 d . . . . .
H39A H 0.784986 0.419534 0.299956 0.103 Uiso 1 1 calc R U . . .
H39B H 0.745789 0.479238 0.233316 0.103 Uiso 1 1 calc R U . . .
H39C H 0.706734 0.433406 0.303307 0.103 Uiso 1 1 calc R U . . .
C5 C 0.79525(17) 0.6190(4) 0.5218(2) 0.0496(8) Uani 1 1 d . . . . .
H5 H 0.833389 0.636736 0.549477 0.060 Uiso 1 1 calc R U . . .
C40 C 0.70278(19) 0.7026(5) 0.2876(2) 0.0582(10) Uani 1 1 d . . . . .
H40A H 0.659047 0.674162 0.302958 0.087 Uiso 1 1 calc R U . . .
H40B H 0.704984 0.702278 0.235125 0.087 Uiso 1 1 calc R U . . .
H40C H 0.711058 0.790756 0.305333 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4654(2) 0.6104(4) 0.39404(19) 0.0467(9) Uani 1 1 d . . . . .
H19A H 0.493942 0.638585 0.354031 0.056 Uiso 1 1 calc R U . . .
H19B H 0.426697 0.668821 0.395197 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6793(2) 0.6776(5) 0.6642(2) 0.0646(11) Uani 1 1 d . . . . .
H43A H 0.691503 0.765928 0.649773 0.097 Uiso 1 1 calc R U . . .
H43B H 0.676041 0.673244 0.716536 0.097 Uiso 1 1 calc R U . . .
H43C H 0.636864 0.654754 0.642905 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4749(2) 0.2460(4) 0.3917(2) 0.0550(9) Uani 1 1 d . . . . .
H26A H 0.456312 0.244524 0.440743 0.066 Uiso 1 1 calc R U . . .
H26B H 0.513652 0.187876 0.391610 0.066 Uiso 1 1 calc R U . . .
C41 C 0.82239(19) 0.6643(5) 0.2940(2) 0.0660(12) Uani 1 1 d . . . . .
H41A H 0.827963 0.752411 0.313065 0.099 Uiso 1 1 calc R U . . .
H41B H 0.824508 0.666771 0.241589 0.099 Uiso 1 1 calc R U . . .
H41C H 0.857443 0.608189 0.312429 0.099 Uiso 1 1 calc R U . . .
C12 C 0.53934(17) 0.1501(3) 0.61185(17) 0.0431(7) Uani 1 1 d . . . . .
C36 C 0.4168(2) 0.1810(5) 0.6100(3) 0.0661(12) Uani 1 1 d . . . . .
H36A H 0.377754 0.195925 0.639505 0.099 Uiso 1 1 calc R U . . .
H36B H 0.412433 0.097995 0.584660 0.099 Uiso 1 1 calc R U . . .
H36C H 0.421337 0.251589 0.575078 0.099 Uiso 1 1 calc R U . . .
C44 C 0.7965(2) 0.6223(6) 0.6759(3) 0.0799(15) Uani 1 1 d . . . . .
H44A H 0.831885 0.565498 0.659034 0.120 Uiso 1 1 calc R U . . .
H44B H 0.791735 0.613341 0.727871 0.120 Uiso 1 1 calc R U . . .
H44C H 0.807028 0.712809 0.664093 0.120 Uiso 1 1 calc R U . . .
C27 C 0.4237(3) 0.1891(5) 0.3407(3) 0.0738(14) Uani 1 1 d . . . . .
H27A H 0.441692 0.186852 0.292003 0.111 Uiso 1 1 calc R U . . .
H27B H 0.384144 0.243225 0.341476 0.111 Uiso 1 1 calc R U . . .
H27C H 0.412595 0.100573 0.355902 0.111 Uiso 1 1 calc R U . . .
C31 C 0.7658(2) 0.2034(5) 0.4896(3) 0.0807(15) Uani 1 1 d . . . . .
H31A H 0.742911 0.279428 0.470142 0.121 Uiso 1 1 calc R U . . .
H31B H 0.806310 0.188456 0.462531 0.121 Uiso 1 1 calc R U . . .
H31C H 0.776556 0.218934 0.540091 0.121 Uiso 1 1 calc R U . . .
C13 C 0.5801(2) 0.0462(4) 0.6229(2) 0.0596(11) Uani 1 1 d . . . . .
H13 H 0.568979 -0.014661 0.659150 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5820(2) 0.2904(5) 0.2902(2) 0.0677(12) Uani 1 1 d . . . . .
H29A H 0.603457 0.309494 0.244406 0.102 Uiso 1 1 calc R U . . .
H29B H 0.562712 0.203118 0.288450 0.102 Uiso 1 1 calc R U . . .
H29C H 0.614400 0.294524 0.328903 0.102 Uiso 1 1 calc R U . . .
C45 C 0.7136(3) 0.4456(4) 0.6621(3) 0.0693(12) Uani 1 1 d . . . . .
H45A H 0.670384 0.422082 0.642781 0.104 Uiso 1 1 calc R U . . .
H45B H 0.712333 0.441357 0.714511 0.104 Uiso 1 1 calc R U . . .
H45C H 0.746718 0.384863 0.643976 0.104 Uiso 1 1 calc R U . . .
C14 C 0.6387(2) 0.0250(4) 0.5823(2) 0.0627(11) Uani 1 1 d . . . . .
H14 H 0.665399 -0.047543 0.594176 0.075 Uiso 1 1 calc R U . . .
C37 C 0.4675(3) 0.0697(6) 0.7142(3) 0.0767(14) Uani 1 1 d . . . . .
H37A H 0.508821 0.054925 0.739821 0.115 Uiso 1 1 calc R U . . .
H37B H 0.453746 -0.010843 0.690523 0.115 Uiso 1 1 calc R U . . .
H37C H 0.433508 0.096861 0.748320 0.115 Uiso 1 1 calc R U . . .
C32 C 0.7053(3) 0.0543(6) 0.4067(3) 0.0919(19) Uani 1 1 d . . . . .
H32A H 0.675997 -0.021212 0.404113 0.138 Uiso 1 1 calc R U . . .
H32B H 0.745966 0.035554 0.380647 0.138 Uiso 1 1 calc R U . . .
H32C H 0.683544 0.129787 0.385182 0.138 Uiso 1 1 calc R U . . .
C33 C 0.7597(3) -0.0357(7) 0.5101(4) 0.107(2) Uani 1 1 d . . . . .
H33A H 0.772184 -0.022734 0.560294 0.161 Uiso 1 1 calc R U . . .
H33B H 0.799310 -0.046523 0.480900 0.161 Uiso 1 1 calc R U . . .
H33C H 0.732226 -0.113624 0.506043 0.161 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 O1 2.034(2) . ?
Co1 O2 2.028(2) . ?
Co1 O3 2.0473(19) . ?
Co1 O4 2.044(2) . ?
Co1 N1 2.212(3) . ?
Co1 N2 2.205(2) . ?
O1 C1 1.299(4) . ?
O2 C2 1.291(4) . ?
O3 C3 1.285(4) . ?
O4 C4 1.297(4) . ?
N1 C28 1.492(4) . ?
N1 C20 1.474(4) . ?
N1 C26 1.493(5) . ?
N2 C22 1.502(5) . ?
N2 C24 1.486(4) . ?
N2 C19 1.477(4) . ?
C1 C7 1.425(5) . ?
C1 C2 1.474(5) . ?
C30 C15 1.533(5) . ?
C30 C31 1.542(7) . ?
C30 C32 1.500(8) . ?
C30 C33 1.534(6) . ?
C7 C38 1.535(5) . ?
C7 C6 1.379(5) . ?
C42 C8 1.538(5) . ?
C42 C43 1.508(6) . ?
C42 C44 1.555(6) . ?
C42 C45 1.524(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(6) . ?
C4 C3 1.476(4) . ?
C4 C12 1.431(4) . ?
C34 C35 1.509(6) . ?
C34 C12 1.549(5) . ?
C34 C36 1.519(6) . ?
C34 C37 1.541(6) . ?
C38 C39 1.535(6) . ?
C38 C40 1.532(5) . ?
C38 C41 1.551(5) . ?
C3 C15 1.436(5) . ?
C15 C14 1.364(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.426(6) . ?
C8 C2 1.451(5) . ?
C8 C5 1.361(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.527(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.518(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.509(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 H5 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.527(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C12 C13 1.369(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.428(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C14 H14 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 86.22(9) . . ?
O1 Co1 O4 161.71(9) . . ?
O1 Co1 N1 99.41(10) . . ?
O1 Co1 N2 94.17(9) . . ?
O2 Co1 O1 79.77(9) . . ?
O2 Co1 O3 87.93(9) . . ?
O2 Co1 O4 88.81(9) . . ?
O2 Co1 N1 176.56(10) . . ?
O2 Co1 N2 92.53(10) . . ?
O3 Co1 N1 95.36(10) . . ?
O3 Co1 N2 179.45(9) . . ?
O4 Co1 O3 79.08(9) . . ?
O4 Co1 N1 92.80(9) . . ?
O4 Co1 N2 100.62(10) . . ?
N2 Co1 N1 84.18(10) . . ?
C1 O1 Co1 112.6(2) . . ?
C2 O2 Co1 112.7(2) . . ?
C3 O3 Co1 114.11(18) . . ?
C4 O4 Co1 113.48(18) . . ?
C28 N1 Co1 111.5(2) . . ?
C28 N1 C26 111.0(3) . . ?
C20 N1 Co1 103.69(19) . . ?
C20 N1 C28 108.8(3) . . ?
C20 N1 C26 110.3(3) . . ?
C26 N1 Co1 111.2(2) . . ?
C22 N2 Co1 111.8(2) . . ?
C24 N2 Co1 111.48(16) . . ?
C24 N2 C22 111.7(3) . . ?
C19 N2 Co1 102.40(19) . . ?
C19 N2 C22 109.2(2) . . ?
C19 N2 C24 109.8(3) . . ?
O1 C1 C7 124.0(3) . . ?
O1 C1 C2 115.6(3) . . ?
C7 C1 C2 120.4(3) . . ?
C15 C30 C31 110.0(4) . . ?
C15 C30 C33 111.5(4) . . ?
C32 C30 C15 111.1(4) . . ?
C32 C30 C31 110.7(4) . . ?
C32 C30 C33 105.2(5) . . ?
C33 C30 C31 108.2(5) . . ?
C1 C7 C38 120.9(3) . . ?
C6 C7 C1 115.7(3) . . ?
C6 C7 C38 123.4(3) . . ?
C8 C42 C44 110.3(4) . . ?
C43 C42 C8 111.0(3) . . ?
C43 C42 C44 106.9(4) . . ?
C43 C42 C45 110.2(4) . . ?
C45 C42 C8 110.2(3) . . ?
C45 C42 C44 108.2(4) . . ?
N2 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
N2 C22 C23 114.0(3) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
O4 C4 C3 116.4(3) . . ?
O4 C4 C12 124.2(3) . . ?
C12 C4 C3 119.5(3) . . ?
C35 C34 C12 109.0(3) . . ?
C35 C34 C36 110.4(4) . . ?
C35 C34 C37 108.2(4) . . ?
C36 C34 C12 110.0(3) . . ?
C36 C34 C37 108.3(3) . . ?
C37 C34 C12 110.9(3) . . ?
C7 C38 C41 112.0(3) . . ?
C39 C38 C7 109.5(3) . . ?
C39 C38 C41 107.8(3) . . ?
C40 C38 C7 110.0(3) . . ?
C40 C38 C39 111.1(4) . . ?
C40 C38 C41 106.4(3) . . ?
O3 C3 C4 115.4(3) . . ?
O3 C3 C15 123.3(3) . . ?
C15 C3 C4 121.2(3) . . ?
C3 C15 C30 120.1(3) . . ?
C14 C15 C30 124.1(3) . . ?
C14 C15 C3 115.8(3) . . ?
C7 C6 H6 118.0 . . ?
C7 C6 C5 124.0(3) . . ?
C5 C6 H6 118.0 . . ?
C2 C8 C42 119.8(3) . . ?
C5 C8 C42 124.8(3) . . ?
C5 C8 C2 115.4(3) . . ?
N2 C24 H24A 108.1 . . ?
N2 C24 H24B 108.1 . . ?
N2 C24 C25 116.8(3) . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
N1 C28 H28A 108.7 . . ?
N1 C28 H28B 108.7 . . ?
N1 C28 C29 114.2(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
O2 C2 C1 116.2(3) . . ?
O2 C2 C8 122.7(3) . . ?
C8 C2 C1 121.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C20 H20A 109.2 . . ?
N1 C20 H20B 109.2 . . ?
N1 C20 C19 112.0(3) . . ?
H20A C20 H20B 107.9 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
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 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C6 C5 H5 118.4 . . ?
C8 C5 C6 123.3(3) . . ?
C8 C5 H5 118.4 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C19 C20 112.5(3) . . ?
N2 C19 H19A 109.1 . . ?
N2 C19 H19B 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C26 H26A 108.1 . . ?
N1 C26 H26B 108.1 . . ?
N1 C26 C27 116.8(3) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C4 C12 C34 119.6(3) . . ?
C13 C12 C4 116.9(3) . . ?
C13 C12 C34 123.5(3) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.1(3) . . ?
C14 C13 H13 118.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C15 C14 C13 123.4(3) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C7 167.1(2) . . . . ?
Co1 O1 C1 C2 -12.2(3) . . . . ?
Co1 O2 C2 C1 13.4(3) . . . . ?
Co1 O2 C2 C8 -167.0(2) . . . . ?
Co1 O3 C3 C4 11.3(3) . . . . ?
Co1 O3 C3 C15 -169.2(3) . . . . ?
Co1 O4 C4 C3 -6.2(3) . . . . ?
Co1 O4 C4 C12 174.3(2) . . . . ?
Co1 N1 C28 C29 71.7(4) . . . . ?
Co1 N1 C20 C19 38.6(3) . . . . ?
Co1 N1 C26 C27 175.9(3) . . . . ?
Co1 N2 C22 C23 73.3(4) . . . . ?
Co1 N2 C24 C25 174.6(4) . . . . ?
Co1 N2 C19 C20 43.3(3) . . . . ?
O1 C1 C7 C38 0.8(5) . . . . ?
O1 C1 C7 C6 -177.1(3) . . . . ?
O1 C1 C2 O2 -0.8(4) . . . . ?
O1 C1 C2 C8 179.6(3) . . . . ?
O3 C3 C15 C30 3.7(5) . . . . ?
O3 C3 C15 C14 -175.9(4) . . . . ?
O4 C4 C3 O3 -3.4(4) . . . . ?
O4 C4 C3 C15 177.1(3) . . . . ?
O4 C4 C12 C34 -0.5(5) . . . . ?
O4 C4 C12 C13 179.9(3) . . . . ?
N1 C20 C19 N2 -60.0(4) . . . . ?
C1 C7 C38 C39 -66.1(4) . . . . ?
C1 C7 C38 C40 56.2(4) . . . . ?
C1 C7 C38 C41 174.4(3) . . . . ?
C1 C7 C6 C5 -2.5(5) . . . . ?
C30 C15 C14 C13 179.6(4) . . . . ?
C7 C1 C2 O2 179.8(3) . . . . ?
C7 C1 C2 C8 0.3(5) . . . . ?
C7 C6 C5 C8 0.4(6) . . . . ?
C42 C8 C2 O2 -0.6(5) . . . . ?
C42 C8 C2 C1 178.9(3) . . . . ?
C42 C8 C5 C6 -179.3(4) . . . . ?
C22 N2 C24 C25 -59.5(5) . . . . ?
C22 N2 C19 C20 -75.3(3) . . . . ?
C4 C3 C15 C30 -176.9(3) . . . . ?
C4 C3 C15 C14 3.5(5) . . . . ?
C4 C12 C13 C14 2.3(6) . . . . ?
C34 C12 C13 C14 -177.3(4) . . . . ?
C38 C7 C6 C5 179.6(3) . . . . ?
C3 C4 C12 C34 -179.9(3) . . . . ?
C3 C4 C12 C13 0.5(5) . . . . ?
C3 C15 C14 C13 -0.8(7) . . . . ?
C6 C7 C38 C39 111.6(4) . . . . ?
C6 C7 C38 C40 -126.0(4) . . . . ?
C6 C7 C38 C41 -7.9(5) . . . . ?
C24 N2 C22 C23 -52.5(4) . . . . ?
C24 N2 C19 C20 161.8(3) . . . . ?
C28 N1 C20 C19 -80.2(4) . . . . ?
C28 N1 C26 C27 -59.4(5) . . . . ?
C2 C1 C7 C38 -180.0(3) . . . . ?
C2 C1 C7 C6 2.1(5) . . . . ?
C2 C8 C5 C6 2.1(5) . . . . ?
C35 C34 C12 C4 -62.5(4) . . . . ?
C35 C34 C12 C13 117.2(4) . . . . ?
C20 N1 C28 C29 -174.5(3) . . . . ?
C20 N1 C26 C27 61.4(5) . . . . ?
C5 C8 C2 O2 178.1(3) . . . . ?
C5 C8 C2 C1 -2.4(5) . . . . ?
C19 N2 C22 C23 -174.1(4) . . . . ?
C19 N2 C24 C25 61.8(5) . . . . ?
C43 C42 C8 C2 -60.6(4) . . . . ?
C43 C42 C8 C5 120.9(4) . . . . ?
C26 N1 C28 C29 -52.9(4) . . . . ?
C26 N1 C20 C19 157.8(3) . . . . ?
C12 C4 C3 O3 176.0(3) . . . . ?
C12 C4 C3 C15 -3.5(4) . . . . ?
C12 C13 C14 C15 -2.3(8) . . . . ?
C36 C34 C12 C4 58.7(4) . . . . ?
C36 C34 C12 C13 -121.7(4) . . . . ?
C44 C42 C8 C2 -178.9(4) . . . . ?
C44 C42 C8 C5 2.6(6) . . . . ?
C31 C30 C15 C3 59.4(5) . . . . ?
C31 C30 C15 C14 -121.1(5) . . . . ?
C45 C42 C8 C2 61.7(5) . . . . ?
C45 C42 C8 C5 -116.8(4) . . . . ?
C37 C34 C12 C4 178.5(3) . . . . ?
C37 C34 C12 C13 -1.9(5) . . . . ?
C32 C30 C15 C3 -63.6(5) . . . . ?
C32 C30 C15 C14 116.0(5) . . . . ?
C33 C30 C15 C3 179.4(5) . . . . ?
C33 C30 C15 C14 -1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.808
_oxdiff_exptl_absorpt_empirical_full_min 0.323
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56914
2 0.43086

####################################################################### 
# 
# 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_36_teeda_300k
_audit_block_doi                 10.5517/ccdc.csd.cc2kwbvn
_database_code_depnum_ccdc_archive 'CCDC 2379772'
loop_
_audit_author_name
_audit_author_address
'Ziqi Zhou'
;Kyushu University
Japan
;
_audit_update_record             
;
2024-09-06 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2024-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H64 Co N2 O4'
_chemical_formula_sum            'C38 H64 Co N2 O4'
_chemical_formula_weight         671.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H O N '
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.4713(9)
_cell_length_b                   10.3296(5)
_cell_length_c                   18.7315(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3961.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22168
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      30.9360
_cell_measurement_theta_min      2.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  13.00   0.50    1.50    --   15.74 -79.00  43.00   54
  2  ω     21.00  46.00   0.50    1.50    --   15.74 -79.00  43.00   50
  3  ω     -6.00  57.00   0.50    1.50    --   15.74  57.00-180.00  126
  4  ω     -5.00  57.00   0.50    1.50    --   15.74  57.00 -30.00  124
  5  ω     -7.00  44.00   0.50    1.50    --   15.74  57.00  90.00  102
  6  ω     21.00  67.00   0.50    1.50    --  -14.81  19.00  60.00   92
  7  ω     21.00  67.00   0.50    1.50    --  -14.81  19.00 120.00   92
  8  ω    -34.00  18.00   0.50    1.50    --  -14.81  79.00 167.00  104
  9  ω     21.00  66.00   0.50    1.50    --  -14.81  19.00-150.00   90
 10  ω    -55.00   8.00   0.50    1.50    --  -14.81 -57.00 -90.00  126
 11  ω    -54.00   8.00   0.50    1.50    --  -14.81 -57.00 120.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078970000
_diffrn_orient_matrix_UB_12      0.0654373000
_diffrn_orient_matrix_UB_13      -0.0074241000
_diffrn_orient_matrix_UB_21      0.0288330000
_diffrn_orient_matrix_UB_22      0.0059330000
_diffrn_orient_matrix_UB_23      -0.0207315000
_diffrn_orient_matrix_UB_31      -0.0175108000
_diffrn_orient_matrix_UB_32      -0.0197620000
_diffrn_orient_matrix_UB_33      -0.0308463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7632
_reflns_number_total             9065
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9065
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+0.4395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56259
 0.43741
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,
 H19B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C)
;
_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 0.43373(2) 0.44887(4) 0.53963(3) 0.04248(15) Uani 1 1 d . . . . .
O1 O 0.47668(13) 0.3375(3) 0.46206(15) 0.0508(6) Uani 1 1 d . . . . .
O2 O 0.37518(12) 0.2867(2) 0.54077(19) 0.0540(6) Uani 1 1 d . . . . .
O4 O 0.36397(15) 0.5339(3) 0.60225(16) 0.0492(7) Uani 1 1 d . . . . .
O3 O 0.37308(16) 0.5244(3) 0.46351(15) 0.0501(7) Uani 1 1 d . . . . .
N2 N 0.50132(17) 0.3806(4) 0.6247(2) 0.0549(8) Uani 1 1 d . . . . .
N1 N 0.49904(14) 0.6201(3) 0.5383(2) 0.0526(7) Uani 1 1 d . . . . .
C1 C 0.44327(18) 0.2359(4) 0.4454(2) 0.0493(8) Uani 1 1 d . . . . .
C2 C 0.3847(2) 0.2100(4) 0.4886(2) 0.0518(9) Uani 1 1 d . . . . .
C3 C 0.3174(2) 0.5596(4) 0.4888(3) 0.0485(10) Uani 1 1 d . . . . .
C4 C 0.3118(2) 0.5651(4) 0.5670(3) 0.0463(9) Uani 1 1 d . . . . .
C5 C 0.4606(2) 0.1493(5) 0.3891(2) 0.0596(10) Uani 1 1 d . . . . .
C6 C 0.4196(3) 0.0472(6) 0.3778(4) 0.0846(17) Uani 1 1 d . . . . .
H6 H 0.430099 -0.011940 0.342144 0.102 Uiso 1 1 calc R U . . .
C7 C 0.3617(3) 0.0273(6) 0.4177(4) 0.0887(18) Uani 1 1 d . . . . .
H7 H 0.335456 -0.043003 0.405833 0.106 Uiso 1 1 calc R U . . .
C8 C 0.3425(2) 0.1038(5) 0.4718(3) 0.0664(12) Uani 1 1 d . . . . .
C9 C 0.2623(2) 0.5909(4) 0.4430(3) 0.0575(10) Uani 1 1 d . . . . .
C10 C 0.2063(2) 0.6218(5) 0.4783(3) 0.0700(13) Uani 1 1 d . . . . .
H10 H 0.169228 0.640405 0.451517 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2014(2) 0.6271(5) 0.5538(3) 0.0683(13) Uani 1 1 d . . . . .
H11 H 0.161114 0.648818 0.573340 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2522(2) 0.6023(4) 0.6005(3) 0.0553(10) Uani 1 1 d . . . . .
C13 C 0.5568(2) 0.4718(5) 0.6200(3) 0.0704(14) Uani 1 1 d . . . . .
H13A H 0.585938 0.444192 0.582141 0.084 Uiso 1 1 calc R U . . .
H13B H 0.581051 0.469613 0.664511 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5350(3) 0.6068(5) 0.6058(3) 0.0692(14) Uani 1 1 d . . . . .
H14A H 0.507256 0.635321 0.644743 0.083 Uiso 1 1 calc R U . . .
H14B H 0.572956 0.663044 0.604607 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4604(2) 0.7420(4) 0.5394(4) 0.0731(11) Uani 1 1 d . . . . .
H15A H 0.429736 0.737123 0.578790 0.088 Uiso 1 1 calc R U . . .
H15B H 0.434994 0.746160 0.495725 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4984(3) 0.8674(5) 0.5464(6) 0.101(2) Uani 1 1 d . . . . .
H16A H 0.533867 0.867622 0.512867 0.152 Uiso 1 1 calc R U . . .
H16B H 0.515425 0.874647 0.594003 0.152 Uiso 1 1 calc R U . . .
H16C H 0.470015 0.939281 0.536810 0.152 Uiso 1 1 calc R U . . .
C17 C 0.5458(3) 0.6166(7) 0.4774(3) 0.0751(15) Uani 1 1 d . . . . .
H17A H 0.566652 0.532259 0.476353 0.090 Uiso 1 1 calc R U . . .
H17B H 0.579622 0.680681 0.485615 0.090 Uiso 1 1 calc R U . . .
C18 C 0.5154(4) 0.6417(8) 0.4061(4) 0.101(2) Uani 1 1 d . . . . .
H18A H 0.546408 0.622522 0.369105 0.152 Uiso 1 1 calc R U . . .
H18B H 0.502681 0.730928 0.402969 0.152 Uiso 1 1 calc R U . . .
H18C H 0.477611 0.587600 0.400415 0.152 Uiso 1 1 calc R U . . .
C19 C 0.5244(3) 0.2460(5) 0.6095(3) 0.0754(14) Uani 1 1 d . . . . .
H19A H 0.542498 0.244579 0.561675 0.090 Uiso 1 1 calc R U . . .
H19B H 0.486607 0.189249 0.609575 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5748(4) 0.1897(8) 0.6600(5) 0.109(3) Uani 1 1 d . . . . .
H20A H 0.584375 0.102205 0.646336 0.164 Uiso 1 1 calc R U . . .
H20B H 0.557938 0.190772 0.707851 0.164 Uiso 1 1 calc R U . . .
H20C H 0.613995 0.240583 0.657885 0.164 Uiso 1 1 calc R U . . .
C21 C 0.4713(3) 0.3897(6) 0.6960(3) 0.0709(13) Uani 1 1 d . . . . .
H21A H 0.453310 0.475870 0.701894 0.085 Uiso 1 1 calc R U . . .
H21B H 0.505211 0.378629 0.731726 0.085 Uiso 1 1 calc R U . . .
C22 C 0.4179(3) 0.2917(8) 0.7101(4) 0.096(2) Uani 1 1 d . . . . .
H22A H 0.387569 0.291910 0.670924 0.144 Uiso 1 1 calc R U . . .
H22B H 0.395330 0.313988 0.753290 0.144 Uiso 1 1 calc R U . . .
H22C H 0.436758 0.207096 0.714821 0.144 Uiso 1 1 calc R U . . .
C23 C 0.5221(3) 0.1760(6) 0.3433(3) 0.0707(13) Uani 1 1 d . . . . .
C24 C 0.5820(3) 0.1806(9) 0.3904(4) 0.098(2) Uani 1 1 d . . . . .
H24A H 0.579618 0.254939 0.421035 0.148 Uiso 1 1 calc R U . . .
H24B H 0.620388 0.186341 0.361136 0.148 Uiso 1 1 calc R U . . .
H24C H 0.583993 0.103471 0.418874 0.148 Uiso 1 1 calc R U . . .
C25 C 0.5130(4) 0.3008(8) 0.3041(4) 0.108(2) Uani 1 1 d . . . . .
H25A H 0.474466 0.295700 0.275010 0.163 Uiso 1 1 calc R U . . .
H25B H 0.550315 0.316566 0.274273 0.163 Uiso 1 1 calc R U . . .
H25C H 0.508416 0.370208 0.337775 0.163 Uiso 1 1 calc R U . . .
C26 C 0.5323(4) 0.0683(8) 0.2871(5) 0.114(3) Uani 1 1 d . . . . .
H26A H 0.538752 -0.013048 0.310782 0.171 Uiso 1 1 calc R U . . .
H26B H 0.570041 0.088168 0.258632 0.171 Uiso 1 1 calc R U . . .
H26C H 0.494539 0.063008 0.256833 0.171 Uiso 1 1 calc R U . . .
C27 C 0.2798(3) 0.0838(6) 0.5156(4) 0.0813(17) Uani 1 1 d . . . . .
C28 C 0.2954(6) 0.0551(10) 0.5927(6) 0.136(4) Uani 1 1 d . . . . .
H28A H 0.325954 0.118042 0.610297 0.205 Uiso 1 1 calc R U . . .
H28B H 0.314248 -0.029801 0.596377 0.205 Uiso 1 1 calc R U . . .
H28C H 0.256087 0.058718 0.620485 0.205 Uiso 1 1 calc R U . . .
C29 C 0.2417(5) -0.0344(11) 0.4907(7) 0.162(5) Uani 1 1 d . . . . .
H29A H 0.205332 -0.048756 0.522025 0.243 Uiso 1 1 calc R U . . .
H29B H 0.269738 -0.108937 0.491228 0.243 Uiso 1 1 calc R U . . .
H29C H 0.226029 -0.020150 0.443007 0.243 Uiso 1 1 calc R U . . .
C30 C 0.2355(3) 0.2023(8) 0.5087(5) 0.117(3) Uani 1 1 d . . . . .
H30A H 0.197691 0.191148 0.538479 0.176 Uiso 1 1 calc R U . . .
H30B H 0.221949 0.211816 0.459920 0.176 Uiso 1 1 calc R U . . .
H30C H 0.258868 0.278261 0.523432 0.176 Uiso 1 1 calc R U . . .
C31 C 0.2694(3) 0.5858(5) 0.3620(3) 0.0699(13) Uani 1 1 d . . . . .
C32 C 0.2045(4) 0.6267(10) 0.3254(4) 0.114(3) Uani 1 1 d . . . . .
H32A H 0.194937 0.715270 0.336919 0.171 Uiso 1 1 calc R U . . .
H32B H 0.169615 0.572332 0.341954 0.171 Uiso 1 1 calc R U . . .
H32C H 0.208807 0.617827 0.274572 0.171 Uiso 1 1 calc R U . . .
C33 C 0.2864(5) 0.4473(7) 0.3384(4) 0.102(2) Uani 1 1 d . . . . .
H33A H 0.283673 0.441375 0.287297 0.154 Uiso 1 1 calc R U . . .
H33B H 0.256112 0.387501 0.359508 0.154 Uiso 1 1 calc R U . . .
H33C H 0.329921 0.426454 0.353493 0.154 Uiso 1 1 calc R U . . .
C34 C 0.3220(3) 0.6774(7) 0.3366(4) 0.0906(18) Uani 1 1 d . . . . .
H34A H 0.312284 0.763504 0.352752 0.136 Uiso 1 1 calc R U . . .
H34B H 0.323664 0.676304 0.285392 0.136 Uiso 1 1 calc R U . . .
H34C H 0.363420 0.650644 0.355508 0.136 Uiso 1 1 calc R U . . .
C35 C 0.2459(2) 0.6101(5) 0.6812(3) 0.0617(11) Uani 1 1 d . . . . .
C36 C 0.1790(3) 0.6639(9) 0.7046(4) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.173840 0.750433 0.686709 0.147 Uiso 1 1 calc R U . . .
H36B H 0.176551 0.664910 0.755784 0.147 Uiso 1 1 calc R U . . .
H36C H 0.144828 0.609988 0.685891 0.147 Uiso 1 1 calc R U . . .
C37 C 0.2977(3) 0.6987(7) 0.7122(4) 0.0848(17) Uani 1 1 d . . . . .
H37A H 0.340055 0.671136 0.696080 0.127 Uiso 1 1 calc R U . . .
H37B H 0.296094 0.694993 0.763334 0.127 Uiso 1 1 calc R U . . .
H37C H 0.289925 0.785861 0.696641 0.127 Uiso 1 1 calc R U . . .
C38 C 0.2518(4) 0.4751(7) 0.7133(4) 0.098(2) Uani 1 1 d . . . . .
H38A H 0.216643 0.421885 0.696341 0.147 Uiso 1 1 calc R U . . .
H38B H 0.249713 0.480926 0.764444 0.147 Uiso 1 1 calc R U . . .
H38C H 0.292761 0.437500 0.699502 0.147 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 O1 2.052(3) . ?
Co1 O2 2.060(2) . ?
Co1 O4 2.046(3) . ?
Co1 O3 2.045(3) . ?
Co1 N2 2.225(4) . ?
Co1 N1 2.218(3) . ?
O1 C1 1.290(5) . ?
O2 C2 1.273(5) . ?
O4 C4 1.296(5) . ?
O3 C3 1.287(6) . ?
N2 C13 1.478(6) . ?
N2 C19 1.495(6) . ?
N2 C21 1.474(6) . ?
N1 C14 1.470(7) . ?
N1 C15 1.487(5) . ?
N1 C17 1.490(7) . ?
C1 C2 1.471(6) . ?
C1 C5 1.428(6) . ?
C2 C8 1.431(6) . ?
C3 C4 1.471(7) . ?
C3 C9 1.452(7) . ?
C4 C12 1.425(6) . ?
C5 C6 1.365(8) . ?
C5 C23 1.547(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.417(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.344(8) . ?
C8 C27 1.536(8) . ?
C9 C10 1.362(8) . ?
C9 C31 1.525(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.419(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(7) . ?
C12 C35 1.519(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.489(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.496(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.516(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.513(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.512(9) . ?
C23 C25 1.495(9) . ?
C23 C26 1.546(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.509(13) . ?
C27 C29 1.523(9) . ?
C27 C30 1.530(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.554(8) . ?
C31 C33 1.538(9) . ?
C31 C34 1.511(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.542(7) . ?
C35 C37 1.517(8) . ?
C35 C38 1.524(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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 78.48(12) . . ?
O1 Co1 N2 93.59(13) . . ?
O1 Co1 N1 100.44(13) . . ?
O2 Co1 N2 95.53(13) . . ?
O2 Co1 N1 178.50(11) . . ?
O4 Co1 O1 161.07(12) . . ?
O4 Co1 O2 86.40(12) . . ?
O4 Co1 N2 99.20(14) . . ?
O4 Co1 N1 94.86(13) . . ?
O3 Co1 O1 88.87(12) . . ?
O3 Co1 O2 87.95(13) . . ?
O3 Co1 O4 79.17(12) . . ?
O3 Co1 N2 176.07(13) . . ?
O3 Co1 N1 93.08(14) . . ?
N1 Co1 N2 83.47(14) . . ?
C1 O1 Co1 113.6(2) . . ?
C2 O2 Co1 114.1(2) . . ?
C4 O4 Co1 112.9(3) . . ?
C3 O3 Co1 112.9(3) . . ?
C13 N2 Co1 103.5(3) . . ?
C13 N2 C19 109.8(4) . . ?
C19 N2 Co1 110.8(3) . . ?
C21 N2 Co1 111.7(3) . . ?
C21 N2 C13 109.4(4) . . ?
C21 N2 C19 111.3(4) . . ?
C14 N1 Co1 102.6(3) . . ?
C14 N1 C15 109.5(4) . . ?
C14 N1 C17 109.5(4) . . ?
C15 N1 Co1 110.8(2) . . ?
C15 N1 C17 111.9(4) . . ?
C17 N1 Co1 112.1(3) . . ?
O1 C1 C2 116.6(3) . . ?
O1 C1 C5 123.8(4) . . ?
C5 C1 C2 119.7(4) . . ?
O2 C2 C1 115.7(3) . . ?
O2 C2 C8 123.6(4) . . ?
C8 C2 C1 120.7(4) . . ?
O3 C3 C4 116.4(4) . . ?
O3 C3 C9 122.3(4) . . ?
C9 C3 C4 121.3(4) . . ?
O4 C4 C3 115.8(4) . . ?
O4 C4 C12 123.3(4) . . ?
C12 C4 C3 121.0(4) . . ?
C1 C5 C23 120.0(4) . . ?
C6 C5 C1 116.4(5) . . ?
C6 C5 C23 123.5(5) . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123.1(5) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 H7 118.1 . . ?
C8 C7 C6 123.9(5) . . ?
C8 C7 H7 118.1 . . ?
C2 C8 C27 119.3(4) . . ?
C7 C8 C2 116.1(5) . . ?
C7 C8 C27 124.6(5) . . ?
C3 C9 C31 120.4(5) . . ?
C10 C9 C3 114.8(5) . . ?
C10 C9 C31 124.8(5) . . ?
C9 C10 H10 118.2 . . ?
C9 C10 C11 123.5(5) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 117.6 . . ?
C12 C11 C10 124.8(5) . . ?
C12 C11 H11 117.6 . . ?
C4 C12 C35 121.7(4) . . ?
C11 C12 C4 114.6(4) . . ?
C11 C12 C35 123.7(4) . . ?
N2 C13 H13A 109.2 . . ?
N2 C13 H13B 109.2 . . ?
N2 C13 C14 112.2(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N1 C14 C13 113.0(4) . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 H15A 108.1 . . ?
N1 C15 H15B 108.1 . . ?
N1 C15 C16 116.8(4) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 108.7 . . ?
N1 C17 H17B 108.7 . . ?
N1 C17 C18 114.3(5) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 108.1 . . ?
N2 C19 H19B 108.1 . . ?
N2 C19 C20 116.9(5) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
N2 C21 C22 114.6(5) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 109.9(5) . . ?
C24 C23 C26 108.1(6) . . ?
C25 C23 C5 109.0(5) . . ?
C25 C23 C24 111.1(6) . . ?
C25 C23 C26 107.6(6) . . ?
C26 C23 C5 111.1(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C8 111.1(7) . . ?
C28 C27 C29 104.2(8) . . ?
C28 C27 C30 111.3(7) . . ?
C29 C27 C8 111.8(6) . . ?
C29 C27 C30 108.2(7) . . ?
C30 C27 C8 110.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C31 C32 110.5(6) . . ?
C9 C31 C33 109.9(5) . . ?
C33 C31 C32 108.6(6) . . ?
C34 C31 C9 111.1(5) . . ?
C34 C31 C32 107.4(6) . . ?
C34 C31 C33 109.3(6) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C35 C36 112.2(5) . . ?
C12 C35 C38 109.7(5) . . ?
C37 C35 C12 110.6(4) . . ?
C37 C35 C36 107.2(5) . . ?
C37 C35 C38 110.2(6) . . ?
C38 C35 C36 106.8(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -5.9(4) . . . . ?
Co1 O1 C1 C5 175.0(3) . . . . ?
Co1 O2 C2 C1 11.6(4) . . . . ?
Co1 O2 C2 C8 -168.9(4) . . . . ?
Co1 O4 C4 C3 -12.2(4) . . . . ?
Co1 O4 C4 C12 167.6(3) . . . . ?
Co1 O3 C3 C4 12.1(5) . . . . ?
Co1 O3 C3 C9 -167.2(3) . . . . ?
Co1 N2 C13 C14 39.0(5) . . . . ?
Co1 N2 C19 C20 175.6(5) . . . . ?
Co1 N2 C21 C22 71.5(5) . . . . ?
Co1 N1 C14 C13 43.2(5) . . . . ?
Co1 N1 C15 C16 173.8(6) . . . . ?
Co1 N1 C17 C18 72.2(6) . . . . ?
O1 C1 C2 O2 -3.9(5) . . . . ?
O1 C1 C2 C8 176.5(4) . . . . ?
O1 C1 C5 C6 -179.2(5) . . . . ?
O1 C1 C5 C23 -1.0(7) . . . . ?
O2 C2 C8 C7 -175.9(5) . . . . ?
O2 C2 C8 C27 3.7(8) . . . . ?
O4 C4 C12 C11 -177.6(4) . . . . ?
O4 C4 C12 C35 1.0(6) . . . . ?
O3 C3 C4 O4 0.1(6) . . . . ?
O3 C3 C4 C12 -179.7(3) . . . . ?
O3 C3 C9 C10 177.7(4) . . . . ?
O3 C3 C9 C31 -1.4(6) . . . . ?
N2 C13 C14 N1 -60.3(6) . . . . ?
C1 C2 C8 C7 3.6(7) . . . . ?
C1 C2 C8 C27 -176.8(5) . . . . ?
C1 C5 C6 C7 1.4(9) . . . . ?
C1 C5 C23 C24 59.0(7) . . . . ?
C1 C5 C23 C25 -63.0(6) . . . . ?
C1 C5 C23 C26 178.5(5) . . . . ?
C2 C1 C5 C6 1.7(7) . . . . ?
C2 C1 C5 C23 179.9(4) . . . . ?
C2 C8 C27 C28 -63.4(8) . . . . ?
C2 C8 C27 C29 -179.3(8) . . . . ?
C2 C8 C27 C30 60.4(8) . . . . ?
C3 C4 C12 C11 2.2(6) . . . . ?
C3 C4 C12 C35 -179.2(4) . . . . ?
C3 C9 C10 C11 1.7(8) . . . . ?
C3 C9 C31 C32 -178.5(5) . . . . ?
C3 C9 C31 C33 61.7(7) . . . . ?
C3 C9 C31 C34 -59.4(6) . . . . ?
C4 C3 C9 C10 -1.5(6) . . . . ?
C4 C3 C9 C31 179.4(4) . . . . ?
C4 C12 C35 C36 174.9(5) . . . . ?
C4 C12 C35 C37 55.2(6) . . . . ?
C4 C12 C35 C38 -66.6(6) . . . . ?
C5 C1 C2 O2 175.3(4) . . . . ?
C5 C1 C2 C8 -4.3(6) . . . . ?
C5 C6 C7 C8 -2.1(12) . . . . ?
C6 C5 C23 C24 -122.9(7) . . . . ?
C6 C5 C23 C25 115.0(7) . . . . ?
C6 C5 C23 C26 -3.4(8) . . . . ?
C6 C7 C8 C2 -0.6(10) . . . . ?
C6 C7 C8 C27 179.9(7) . . . . ?
C7 C8 C27 C28 116.2(8) . . . . ?
C7 C8 C27 C29 0.3(11) . . . . ?
C7 C8 C27 C30 -120.0(7) . . . . ?
C9 C3 C4 O4 179.4(3) . . . . ?
C9 C3 C4 C12 -0.4(6) . . . . ?
C9 C10 C11 C12 0.2(9) . . . . ?
C10 C9 C31 C32 2.5(8) . . . . ?
C10 C9 C31 C33 -117.3(6) . . . . ?
C10 C9 C31 C34 121.6(6) . . . . ?
C10 C11 C12 C4 -2.1(7) . . . . ?
C10 C11 C12 C35 179.3(5) . . . . ?
C11 C12 C35 C36 -6.6(7) . . . . ?
C11 C12 C35 C37 -126.3(5) . . . . ?
C11 C12 C35 C38 111.9(6) . . . . ?
C13 N2 C19 C20 61.9(7) . . . . ?
C13 N2 C21 C22 -174.4(5) . . . . ?
C14 N1 C15 C16 61.4(8) . . . . ?
C14 N1 C17 C18 -174.6(6) . . . . ?
C15 N1 C14 C13 160.9(4) . . . . ?
C15 N1 C17 C18 -53.0(7) . . . . ?
C17 N1 C14 C13 -76.0(5) . . . . ?
C17 N1 C15 C16 -60.2(8) . . . . ?
C19 N2 C13 C14 157.3(5) . . . . ?
C19 N2 C21 C22 -52.9(6) . . . . ?
C21 N2 C13 C14 -80.2(5) . . . . ?
C21 N2 C19 C20 -59.5(7) . . . . ?
C23 C5 C6 C7 -176.7(6) . . . . ?
C31 C9 C10 C11 -179.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.127
_oxdiff_exptl_absorpt_empirical_full_min 0.369
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56259
2 0.43741

