# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_JNU-200-As-Synthesized
_database_code_depnum_ccdc_archive 'CCDC 2059809'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C207.75 H158.25 Co16 N17.25 O72)'
_chemical_formula_sum            'C34.62 H26.38 Co2.67 N2.88 O12'
_chemical_formula_weight         831.86
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.20740(10)
_cell_length_b                   15.20740(10)
_cell_length_c                   32.4801(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6505.16(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    11257
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      70.7280
_cell_measurement_theta_min      3.3280
_shelx_estimated_absorpt_T_max   0.285
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    8.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2534
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21573
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.994
_diffrn_reflns_theta_min         3.356
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -20.00   0.50    5.88    --    0.00 -28.00  77.00   54
  2  ω     35.00  60.00   0.50   23.53    --   90.80 -28.00  77.00   50
  3  ω     99.00 152.00   0.50   23.53    --   90.80  28.00-120.00  106
  4  ω    -28.00  38.00   0.50    5.88    --    0.00  82.00-120.00  132
  5  ω      3.00  89.00   0.50   23.53    --   90.80 -77.00 -30.00  172
  6  ω     81.00 180.00   0.50   23.53    --   90.80  82.00 150.00  198
  7  ω     81.00 179.00   0.50   23.53    --   90.80  82.00 120.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0401979000
_diffrn_orient_matrix_UB_12      -0.1090062000
_diffrn_orient_matrix_UB_13      -0.0158739000
_diffrn_orient_matrix_UB_21      -0.1098154000
_diffrn_orient_matrix_UB_22      -0.0229905000
_diffrn_orient_matrix_UB_23      0.0066523000
_diffrn_orient_matrix_UB_31      -0.0020399000
_diffrn_orient_matrix_UB_32      0.0355790000
_diffrn_orient_matrix_UB_33      -0.0442046000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                3679
_reflns_number_total             4001
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.065(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.1009
_refine_ls_restrained_S_all      1.095
_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)+(0.1896P)²+26.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.2836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C9-N00U = N00U-C4
 1.53 with sigma of 0.02
 C9-C011 \\sim C011-C4
 with sigma of 0.02
 O00S-C011 \\sim O00T-C011
 with sigma of 0.02
 O00S-Co2 \\sim O00T-Co2
 with sigma of 0.02
 O00S-Co2 \\sim Co2-O00T
 with sigma of 0.02
3. Restrained planarity
 O00S, N00U, C011, C4, C9
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(Co01) = Uanis(O006)
Uanis(C00C) = Uanis(N008)
Uanis(O004) = Uanis(C00E)
Uanis(N00U) = Uanis(C4)
Uanis(N00U) = Uanis(C9)
Uanis(O00S) = Uanis(O00T)
Uanis(Co2) = Uanis(O00T)
5. Others
 Fixed Sof: O00S(0.4375) N00U(0.4375) C011(0.4375) H011(0.4375) Co2(0.16667)
 Co1(0.16667) C4(0.4375) H4A(0.4375) H4B(0.4375) H4C(0.4375) C9(0.4375)
 H9A(0.4375) H9B(0.4375) H9C(0.4375) O00T(0.0625) H00C(0.0625) H00E(0.0625)
6.a Riding coordinates:
 O00T(H00C,H00E)
6.b Rotating group:
 O00B(H00A,H00B)
6.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C011(H011)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Co01 Co 0.87124(14) 0.74624(10) 0.50304(4) 0.0152(5) Uani 1 1 d . . . . .
O004 O 1.0079(5) 0.2166(5) 0.5416(2) 0.0180(11) Uani 1 1 d . . . . .
O005 O 1.0287(6) 0.1150(5) 0.5847(2) 0.0216(14) Uani 1 1 d . . . . .
O006 O 1.0000 0.8888(7) 0.5000 0.0152(5) Uani 1 2 d S T P . .
O007 O 0.9180(7) 0.7108(6) 0.5560(2) 0.0297(17) Uani 1 1 d . . . . .
N008 N 1.0380(10) 0.3984(9) 0.7500 0.0209(15) Uani 1 2 d S T P . .
O009 O 1.0829(6) 0.7691(6) 0.5442(2) 0.0284(16) Uani 1 1 d . . . . .
N00A N 1.0144(11) 0.5668(12) 0.7500 0.029(3) Uani 1 2 d S T P . .
O00B O 0.7423(7) 0.5966(6) 0.5077(3) 0.039(2) Uani 1 1 d . . . . .
H00A H 0.7402 0.5417 0.5184 0.059 Uiso 1 1 d GR . . . .
H00B H 0.6786 0.5750 0.4996 0.059 Uiso 1 1 d GR . . . .
C00C C 1.0331(9) 0.4399(7) 0.7143(3) 0.0209(15) Uani 1 1 d . . . . .
C00D C 0.9408(10) 0.5981(10) 0.6702(3) 0.035(3) Uani 1 1 d . . . . .
H00D H 0.8908 0.5806 0.6901 0.042 Uiso 1 1 calc R . . . .
C00E C 1.0200(7) 0.1929(7) 0.5771(3) 0.0180(11) Uani 1 1 d . . . . .
C00F C 1.0195(9) 0.5261(7) 0.7144(3) 0.023(2) Uani 1 1 d . . . . .
C00G C 1.0923(10) 0.2793(11) 0.6448(3) 0.033(3) Uani 1 1 d . . . . .
H00G H 1.1329 0.2496 0.6456 0.040 Uiso 1 1 calc R . . . .
C00H C 1.0179(10) 0.5786(9) 0.6771(3) 0.027(2) Uani 1 1 d . . . . .
C00I C 1.0331(8) 0.3822(8) 0.6771(3) 0.0191(19) Uani 1 1 d . . . . .
C00J C 1.0251(8) 0.2591(7) 0.6118(3) 0.0182(19) Uani 1 1 d . . . . .
C00K C 1.0094(8) 0.6728(9) 0.6039(4) 0.028(2) Uani 1 1 d . . . . .
C00L C 1.0978(10) 0.3436(10) 0.6763(3) 0.033(3) Uani 1 1 d . . . . .
H00L H 1.1458 0.3608 0.6970 0.039 Uiso 1 1 calc R . . . .
C00M C 0.9357(11) 0.6438(11) 0.6337(3) 0.041(3) Uani 1 1 d . . . . .
H00M H 0.8815 0.6550 0.6295 0.049 Uiso 1 1 calc R . . . .
C00N C 0.9645(8) 0.3025(9) 0.6114(3) 0.024(2) Uani 1 1 d . . . . .
H00N H 0.9220 0.2914 0.5890 0.029 Uiso 1 1 calc R . . . .
C00O C 1.0951(10) 0.6115(11) 0.6470(3) 0.036(3) Uani 1 1 d . . . . .
H00O H 1.1501 0.6017 0.6512 0.043 Uiso 1 1 calc R . . . .
C00P C 0.9658(9) 0.3637(9) 0.6444(3) 0.027(2) Uani 1 1 d . . . . .
H00P H 0.9231 0.3911 0.6444 0.033 Uiso 1 1 calc R . . . .
C00Q C 1.0022(8) 0.7226(8) 0.5651(4) 0.023(2) Uani 1 1 d . . . . .
C00R C 1.0893(10) 0.6580(9) 0.6114(3) 0.034(3) Uani 1 1 d . . . . .
H00R H 1.1412 0.6798 0.5921 0.041 Uiso 1 1 calc R . . . .
O00S O 1.1120(12) 0.0988(12) 0.6689(5) 0.0235(12) Uani 0.4375 1 d D . . A -1
N00U N 1.1996(12) 0.1315(12) 0.7283(6) 0.040(4) Uani 0.4375 1 d D . . A -1
C011 C 1.1679(12) 0.0832(17) 0.6921(7) 0.030(5) Uani 0.4375 1 d D . . A -1
H011 H 1.1881 0.0372 0.6842 0.036 Uiso 0.4375 1 calc R . . A -1
Co2 Co 1.0000 0.0000 0.62772(18) 0.0235(12) Uani 0.5 3 d DS T P . .
Co1 Co 1.0000 1.0000 0.53944(14) 0.0130(9) Uani 0.5 3 d S T P . .
C4 C 1.174(2) 0.2059(18) 0.7446(9) 0.040(4) Uani 0.4375 1 d D . . A -1
H4A H 1.1779 0.2507 0.7229 0.060 Uiso 0.4375 1 calc GR . . A -1
H4B H 1.2201 0.2445 0.7661 0.060 Uiso 0.4375 1 calc GR . . A -1
H4C H 1.1056 0.1709 0.7553 0.060 Uiso 0.4375 1 calc GR . . A -1
C9 C 1.2673(18) 0.1151(17) 0.7573(7) 0.040(4) Uani 0.4375 1 d D . . A -1
H9A H 1.3348 0.1725 0.7562 0.060 Uiso 0.4375 1 calc GR . . A -1
H9B H 1.2686 0.0549 0.7495 0.060 Uiso 0.4375 1 calc GR . . A -1
H9C H 1.2416 0.1074 0.7849 0.060 Uiso 0.4375 1 calc GR . . A -1
O00T O 1.129(7) 0.100(4) 0.661(3) 0.0235(12) Uani 0.0625 1 d D . . A -2
H00C H 1.1064 0.1391 0.6551 0.035 Uiso 0.0625 1 d R . . A -2
H00E H 1.1930 0.1359 0.6574 0.035 Uiso 0.0625 1 d R . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O004 2.142(7) 8_566 ?
Co01 O004 2.177(7) 2_655 ?
Co01 O006 2.073(6) . ?
Co01 O007 2.034(7) . ?
Co01 O009 2.078(7) 9_766 ?
Co01 O00B 2.141(8) . ?
O004 Co01 2.142(7) 8_666 ?
O004 Co01 2.177(7) 3_665 ?
O004 C00E 1.247(13) . ?
O005 C00E 1.280(13) . ?
O005 Co2 2.106(8) . ?
O005 Co1 2.156(8) 1_545 ?
O006 Co01 2.073(6) 9_766 ?
O006 Co1 2.122(8) . ?
O006 Co1 2.122(8) 7_556 ?
O007 C00Q 1.237(14) . ?
N008 C00C 1.340(10) . ?
N008 C00C 1.340(10) 4_556 ?
O009 Co01 2.078(7) 9_766 ?
O009 C00Q 1.263(14) . ?
N00A C00F 1.333(13) 4_556 ?
N00A C00F 1.333(13) . ?
O00B H00A 0.8899 . ?
O00B H00B 0.8920 . ?
C00C C00F 1.426(13) . ?
C00C C00I 1.493(12) . ?
C00D H00D 0.9300 . ?
C00D C00H 1.364(17) . ?
C00D C00M 1.396(16) . ?
C00E C00J 1.488(13) . ?
C00F C00H 1.456(14) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.404(15) . ?
C00G C00L 1.388(15) . ?
C00H C00O 1.413(17) . ?
C00I C00L 1.375(14) . ?
C00I C00P 1.403(14) . ?
C00J C00N 1.377(15) . ?
C00K C00M 1.376(17) . ?
C00K C00Q 1.503(17) . ?
C00K C00R 1.364(16) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.413(15) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.382(15) . ?
C00P H00P 0.9300 . ?
C00R H00R 0.9300 . ?
O00S C011 1.24(3) . ?
O00S Co2 2.096(16) . ?
N00U C011 1.34(3) . ?
N00U C4 1.47(2) . ?
N00U C9 1.51(2) . ?
C011 H011 0.9300 . ?
Co2 O005 2.106(8) 3_765 ?
Co2 O005 2.106(8) 2_645 ?
Co2 Co1 2.867(8) 1_545 ?
Co2 O00T 2.10(3) . ?
Co1 O005 2.157(8) 1_565 ?
Co1 O005 2.157(8) 2_655 ?
Co1 O005 2.157(8) 3_775 ?
Co1 O006 2.122(9) 3_675 ?
Co1 O006 2.122(9) 2_765 ?
Co1 Co2 2.867(8) 1_565 ?
Co1 Co1 2.562(9) 7_556 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O00T H00C 0.8493 . ?
O00T H00E 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Co01 O004 77.8(3) 8_566 2_655 ?
O006 Co01 O004 96.1(3) . 2_655 ?
O006 Co01 O004 93.2(3) . 8_566 ?
O006 Co01 O009 94.3(3) . 9_766 ?
O006 Co01 O00B 177.4(4) . . ?
O007 Co01 O004 87.0(3) . 2_655 ?
O007 Co01 O004 164.2(3) . 8_566 ?
O007 Co01 O006 92.6(3) . . ?
O007 Co01 O009 105.6(3) . 9_766 ?
O007 Co01 O00B 85.1(4) . . ?
O009 Co01 O004 163.2(3) 9_766 2_655 ?
O009 Co01 O004 88.6(3) 9_766 8_566 ?
O009 Co01 O00B 85.1(3) 9_766 . ?
O00B Co01 O004 85.1(3) . 2_655 ?
O00B Co01 O004 89.3(3) . 8_566 ?
Co01 O004 Co01 99.6(3) 8_666 3_665 ?
C00E O004 Co01 118.5(6) . 8_666 ?
C00E O004 Co01 125.5(6) . 3_665 ?
C00E O005 Co2 145.4(7) . . ?
C00E O005 Co1 123.0(6) . 1_545 ?
Co2 O005 Co1 84.5(3) . 1_545 ?
Co01 O006 Co01 110.1(5) . 9_766 ?
Co01 O006 Co1 115.35(12) . . ?
Co01 O006 Co1 119.06(12) . 7_556 ?
Co01 O006 Co1 119.06(12) 9_766 . ?
Co01 O006 Co1 115.35(12) 9_766 7_556 ?
Co1 O006 Co1 74.3(4) . 7_556 ?
C00Q O007 Co01 129.6(7) . . ?
C00C N008 C00C 119.9(11) . 4_556 ?
C00Q O009 Co01 133.3(7) . 9_766 ?
C00F N00A C00F 120.4(14) . 4_556 ?
Co01 O00B H00A 127.5 . . ?
Co01 O00B H00B 128.3 . . ?
H00A O00B H00B 104.2 . . ?
N008 C00C C00F 119.9(8) . . ?
N008 C00C C00I 114.1(8) . . ?
C00F C00C C00I 125.7(8) . . ?
C00H C00D H00D 119.4 . . ?
C00H C00D C00M 121.2(11) . . ?
C00M C00D H00D 119.4 . . ?
O004 C00E O005 123.1(9) . . ?
O004 C00E C00J 118.0(9) . . ?
O005 C00E C00J 118.9(9) . . ?
N00A C00F C00C 119.9(9) . . ?
N00A C00F C00H 116.5(10) . . ?
C00C C00F C00H 123.5(9) . . ?
C00J C00G H00G 120.1 . . ?
C00L C00G H00G 120.1 . . ?
C00L C00G C00J 119.8(9) . . ?
C00D C00H C00F 120.6(11) . . ?
C00D C00H C00O 117.4(10) . . ?
C00O C00H C00F 122.0(11) . . ?
C00L C00I C00C 118.4(9) . . ?
C00L C00I C00P 120.4(9) . . ?
C00P C00I C00C 121.1(9) . . ?
C00G C00J C00E 120.9(9) . . ?
C00N C00J C00E 119.8(9) . . ?
C00N C00J C00G 119.3(9) . . ?
C00M C00K C00Q 119.9(10) . . ?
C00R C00K C00M 118.2(11) . . ?
C00R C00K C00Q 121.9(10) . . ?
C00G C00L H00L 119.6 . . ?
C00I C00L C00G 120.8(10) . . ?
C00I C00L H00L 119.6 . . ?
C00D C00M H00M 119.5 . . ?
C00K C00M C00D 121.0(12) . . ?
C00K C00M H00M 119.5 . . ?
C00J C00N H00N 119.4 . . ?
C00J C00N C00P 121.2(9) . . ?
C00P C00N H00N 119.4 . . ?
C00H C00O H00O 119.8 . . ?
C00R C00O C00H 120.4(11) . . ?
C00R C00O H00O 119.8 . . ?
C00I C00P C00N 118.3(9) . . ?
C00I C00P H00P 120.8 . . ?
C00N C00P H00P 120.8 . . ?
O007 C00Q O009 126.8(11) . . ?
O007 C00Q C00K 117.3(9) . . ?
O009 C00Q C00K 115.9(9) . . ?
C00K C00R C00O 121.6(12) . . ?
C00K C00R H00R 119.2 . . ?
C00O C00R H00R 119.2 . . ?
C011 O00S Co2 129.7(15) . . ?
C011 N00U C4 125.1(17) . . ?
C011 N00U C9 123.1(16) . . ?
C4 N00U C9 112(2) . . ?
O00S C011 N00U 121(2) . . ?
O00S C011 H011 119.4 . . ?
N00U C011 H011 119.4 . . ?
O005 Co2 O005 80.8(3) 2_645 3_765 ?
O005 Co2 O005 80.8(3) 3_765 . ?
O005 Co2 O005 80.8(3) 2_645 . ?
O005 Co2 Co1 48.5(2) 3_765 1_545 ?
O005 Co2 Co1 48.5(2) 2_645 1_545 ?
O005 Co2 Co1 48.5(2) . 1_545 ?
O00S Co2 O005 94.1(5) . . ?
O00S Co2 O005 173.9(5) . 2_645 ?
O00S Co2 O005 101.8(5) . 3_765 ?
O00S Co2 Co1 129.7(5) . 1_545 ?
O00T Co2 O005 170(3) . 2_645 ?
O00T Co2 O005 90.7(12) . . ?
O00T Co2 O005 92(4) . 3_765 ?
O00T Co2 Co1 121(3) . 1_545 ?
O005 Co1 O005 78.6(3) 1_565 2_655 ?
O005 Co1 O005 78.6(3) 3_775 2_655 ?
O005 Co1 O005 78.6(3) 1_565 3_775 ?
O005 Co1 Co2 47.0(2) 3_775 1_565 ?
O005 Co1 Co2 47.0(2) 2_655 1_565 ?
O005 Co1 Co2 47.0(2) 1_565 1_565 ?
O005 Co1 Co1 133.0(2) 2_655 7_556 ?
O005 Co1 Co1 133.0(2) 3_775 7_556 ?
O005 Co1 Co1 133.0(2) 1_565 7_556 ?
O006 Co1 O005 104.5(2) 3_675 1_565 ?
O006 Co1 O005 104.5(2) 2_765 3_775 ?
O006 Co1 O005 167.9(2) 2_765 2_655 ?
O006 Co1 O005 167.9(2) . 1_565 ?
O006 Co1 O005 167.9(2) 3_675 3_775 ?
O006 Co1 O005 104.5(2) . 2_655 ?
O006 Co1 O005 90.4(2) 3_675 2_655 ?
O006 Co1 O005 90.4(2) . 3_775 ?
O006 Co1 O005 90.4(2) 2_765 1_565 ?
O006 Co1 O006 87.3(3) . 3_675 ?
O006 Co1 O006 87.3(3) 3_675 2_765 ?
O006 Co1 O006 87.3(3) . 2_765 ?
O006 Co1 Co2 127.13(19) 2_765 1_565 ?
O006 Co1 Co2 127.14(19) . 1_565 ?
O006 Co1 Co2 127.13(19) 3_675 1_565 ?
O006 Co1 Co1 52.87(19) 3_675 7_556 ?
O006 Co1 Co1 52.87(19) 2_765 7_556 ?
O006 Co1 Co1 52.86(19) . 7_556 ?
Co1 Co1 Co2 180.0 7_556 1_565 ?
N00U C4 H4A 109.5 . . ?
N00U C4 H4B 109.5 . . ?
N00U C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N00U C9 H9A 109.5 . . ?
N00U C9 H9B 109.5 . . ?
N00U C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Co2 O00T H00C 79.4 . . ?
Co2 O00T H00E 137.7 . . ?
H00C O00T H00E 104.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.499 -0.740 -0.883 2189.0 741.4 ?

_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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.775
####################################################################### 
# 
# 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_JNU-200''
_database_code_depnum_ccdc_archive 'CCDC 2059812'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C192 H132 Co18 N12 O72), 1.8(I1.67)'
_chemical_formula_sum            'C96 H66 Co9 I3 N6 O36'
_chemical_formula_weight         2790.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C96Co10I14N6O39
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.1495(4)
_cell_length_b                   15.1495(4)
_cell_length_c                   32.4868(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6457.0(4)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5870
_cell_measurement_theta_min      3.5920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.033
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -5 0 0.0180
5 5 0 0.0180
-5 5 17 0.1008
-9 7 -2 0.0340
0 0 21 0.0920
0 0 -21 0.1017
16 -7 -1 0.0551
9 -8 0 0.0551

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.036
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.5674 -5.2653 0.2649 0.9979 0.0654 0.0001
4.5674 5.2653 -0.2649 -0.9979 -0.0654 -0.0001
-5.2331 5.0877 16.7574 -0.0001 0.0000 1.0000
-9.3424 7.2118 -1.6974 0.2302 -0.8162 0.5300
0.4931 -0.3553 21.0658 -0.0423 0.6446 0.7634
-0.2324 0.1062 -21.0873 0.0408 -0.6214 -0.7824
16.4940 -7.0354 -0.9058 -0.9759 1.0482 -0.8881
8.9593 -8.0073 0.1012 -0.1087 0.7926 -0.6030

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20918
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.886
_diffrn_reflns_theta_min         5.296
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  34.00   0.50    3.43    --   -0.90  71.00 156.00   80
  2  ω     39.00  66.00   0.50   13.71    --  105.10 -71.00  25.00   54
  3  ω     82.00 173.00   0.50   13.71    --  105.10  71.00 156.00  182
  4  ω    -30.00  38.00   0.50    3.43    --    0.90  82.00 -90.00  136
  5  ω    -29.00  20.00   0.50    3.43    --    0.90  77.00  30.00   98
  6  ω     17.00 132.00   0.50   13.71    --  105.10 -77.00 -30.00  230
  7  ω    113.00 174.00   0.50   13.71    --  105.10  57.00-180.00  122
  8  ω     85.00 111.00   0.50   13.71    --  105.10  82.00-180.00   52
  9  ω     98.00 134.00   0.50   13.71    --  105.10 -71.00  25.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1022706000
_diffrn_orient_matrix_UB_12      -0.1008771000
_diffrn_orient_matrix_UB_13      -0.0013172000
_diffrn_orient_matrix_UB_21      0.0441215000
_diffrn_orient_matrix_UB_22      -0.0492533000
_diffrn_orient_matrix_UB_23      0.0287352000
_diffrn_orient_matrix_UB_31      -0.0372056000
_diffrn_orient_matrix_UB_32      0.0341562000
_diffrn_orient_matrix_UB_33      0.0376844000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.905
_reflns_number_gt                3552
_reflns_number_total             4395
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 
;
 Flack x determined using 1161 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.1232
_refine_ls_restrained_S_all      1.074
_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)+(0.1200P)²+67.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.2975
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 I6-I2
 2.8 with sigma of 0.02
3. Rigid bond restraints
 I5, I3, I4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 I1, I2, I6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
I5 \\sim I3 \\sim I4: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
I1 \\sim I2 \\sim I6: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(I5) \\sim Ueq, Uanis(I3) \\sim Ueq, Uanis(I4) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.05
Uanis(I2) \\sim Ueq, Uanis(I1) \\sim Ueq, Uanis(I6) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.05
5. Rigid body (RIGU) restrains
 I5, I3, I4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1, I2, I6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
6. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5) Co0A(0.16667) I1(0.05557) I2(0.05557)
 I3(0.08333) I4(0.08333) I5(0.08333) I6(0.05557) I7(0.08333)
7.a Rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.12457(19) 0.8717(2) 0.50267(4) 0.0287(5) Uani 1 1 d . . . . .
O1 O 0.7916(8) 1.0058(7) 0.5410(2) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.1106(8) 1.000000 0.500000 0.026(2) Uani 1 2 d S T P . .
O3 O 0.2095(8) 0.9164(8) 0.5548(2) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.3169(7) 1.0840(8) 0.5440(2) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.9141(8) 1.0319(9) 0.5846(2) 0.047(3) Uani 1 1 d . . . . .
N1 N 0.6313(14) 1.0192(17) 0.750000 0.046(5) Uani 1 2 d S T P . .
O6 O 0.1434(11) 0.7441(9) 0.5048(3) 0.053(3) Uani 1 1 d . . . . .
H6A H 0.091756 0.671814 0.499529 0.080 Uiso 1 1 d GR . . . .
H6B H 0.205607 0.739995 0.510866 0.080 Uiso 1 1 d GR . . . .
N2 N 0.4387(14) 1.0004(15) 0.750000 0.044(4) Uani 1 2 d S T P . .
C1 C 0.8307(10) 1.0191(10) 0.5770(3) 0.030(3) Uani 1 1 d . U . . .
C2 C 0.6603(11) 0.9598(12) 0.6113(3) 0.036(3) Uani 1 1 d . U . . .
H2 H 0.628999 0.920667 0.588029 0.043 Uiso 1 1 calc R . . . .
C3 C 0.5871(12) 1.0145(13) 0.7143(4) 0.043(3) Uani 1 1 d . U . . .
C4 C 0.4901(10) 1.0091(12) 0.7143(3) 0.040(3) Uani 1 1 d . U . . .
C5 C 0.6441(11) 1.0212(13) 0.6770(3) 0.041(3) Uani 1 1 d . U . . .
C6 C 0.7648(10) 1.0195(11) 0.6117(3) 0.033(3) Uani 1 1 d . U . . .
C7 C 0.4367(12) 1.0067(12) 0.6757(4) 0.040(3) Uani 1 1 d . U . . .
C8 C 0.3375(12) 0.9280(14) 0.6683(4) 0.047(3) Uani 1 1 d . U . . .
H8 H 0.302721 0.876512 0.687486 0.056 Uiso 1 1 calc R . . . .
C9 C 0.8091(11) 1.0845(13) 0.6454(3) 0.042(3) Uani 1 1 d . U . . .
H9 H 0.879431 1.126998 0.646130 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6004(12) 0.9556(14) 0.6438(4) 0.043(3) Uani 1 1 d . U . . .
H10 H 0.530883 0.908946 0.643635 0.051 Uiso 1 1 calc R . . . .
C11 C 0.7520(11) 1.0875(14) 0.6773(4) 0.046(4) Uani 1 1 d . U . . .
H11 H 0.783123 1.132275 0.699141 0.056 Uiso 1 1 calc R . . . .
C12 C 0.4848(12) 1.0873(13) 0.6474(4) 0.041(3) Uani 1 1 d . U . . .
H12 H 0.550844 1.140364 0.652026 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2824(11) 1.0021(13) 0.5646(4) 0.038(3) Uani 1 1 d . U . . .
C14 C 0.3368(11) 1.0079(12) 0.6039(3) 0.037(3) Uani 1 1 d . U . . .
C15 C 0.2933(12) 0.9288(13) 0.6320(4) 0.045(3) Uani 1 1 d . U . . .
H15 H 0.230054 0.872967 0.625743 0.054 Uiso 1 1 calc R . . . .
C16 C 0.4318(13) 1.0856(13) 0.6127(4) 0.045(3) Uani 1 1 d . U . . .
H16 H 0.462476 1.140046 0.594443 0.054 Uiso 1 1 calc R . . . .
O7 O 0.8718(19) 0.9156(16) 0.6658(6) 0.047(5) Uani 0.5 1 d . . . . .
H7A H 0.863705 0.925766 0.698798 0.071 Uiso 0.5 1 d GR . . . .
H7B H 0.796635 0.850096 0.658968 0.071 Uiso 0.5 1 d GR . . . .
Co1 Co 1.000000 1.000000 0.53943(14) 0.0620(12) Uani 1 3 d S T P . .
Co0A Co 1.000000 1.000000 0.6253(2) 0.0403(15) Uani 0.5 3 d S T P . .
I1 I 0.666667 1.333333 0.5406(4) 0.073(3) Uani 0.1667 3 d S TU P A 1
I2 I 0.666667 1.333333 0.6007(5) 0.087(4) Uani 0.1667 3 d DS TU P A 1
I3 I 0.333333 0.666667 0.6430(5) 0.107(3) Uani 0.25 3 d S TU P B 1
I4 I 0.333333 0.666667 0.7036(6) 0.117(3) Uani 0.25 3 d S TU P B 1
I5 I 0.333333 0.666667 0.5521(7) 0.141(4) Uani 0.25 3 d S TU P B 1
I6 I 0.666667 1.333333 0.6896(6) 0.100(5) Uani 0.1667 3 d DS TU P A 1
I7 I 0.666667 1.333333 0.7162(5) 0.111(4) Uani 0.25 3 d S T P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O1 2.138(10) 2_665 ?
Co01 O1 2.130(9) 7_456 ?
Co01 O2 2.060(7) . ?
Co01 O3 2.028(9) . ?
Co01 O4 2.085(9) 8_676 ?
Co01 O6 2.091(10) . ?
O1 C1 1.281(13) . ?
O2 Co1 2.109(10) 7_456 ?
O2 Co1 2.109(10) 1_455 ?
O3 C13 1.25(2) . ?
O4 C13 1.268(18) . ?
O5 C1 1.204(16) . ?
O5 Co1 2.169(9) . ?
O5 Co0A 2.075(10) . ?
N1 C3 1.322(14) . ?
N1 C3 1.322(14) 4_556 ?
N2 C4 1.366(15) . ?
N2 C4 1.366(15) 4_556 ?
C1 C6 1.507(16) . ?
C2 C6 1.38(2) . ?
C2 C10 1.374(17) . ?
C3 C4 1.43(2) . ?
C3 C5 1.463(17) . ?
C4 C7 1.482(16) . ?
C5 C10 1.39(2) . ?
C5 C11 1.43(2) . ?
C6 C9 1.401(18) . ?
C7 C8 1.40(2) . ?
C7 C12 1.41(2) . ?
C8 C15 1.357(16) . ?
C9 C11 1.364(18) . ?
C12 C16 1.378(17) . ?
C13 C14 1.498(17) . ?
C14 C15 1.38(2) . ?
C14 C16 1.36(2) . ?
O7 Co0A 2.16(2) . ?
Co1 Co1 2.562(9) 7_556 ?
Co1 Co0A 2.790(8) . ?
I1 I2 1.95(2) . ?
I1 I5 3.01(3) 7_566 ?
I2 I6 2.89(2) . ?
I3 I4 1.97(2) . ?
I3 I5 2.95(3) . ?
I4 I4 3.02(4) 4_556 ?
I7 I7 2.19(3) 4_556 ?

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 Co01 O1 77.3(3) 7_456 2_665 ?
O2 Co01 O1 95.7(4) . 2_665 ?
O2 Co01 O1 93.0(3) . 7_456 ?
O2 Co01 O4 95.8(4) . 8_676 ?
O2 Co01 O6 178.2(5) . . ?
O3 Co01 O1 87.5(4) . 2_665 ?
O3 Co01 O1 163.8(4) . 7_456 ?
O3 Co01 O2 93.9(4) . . ?
O3 Co01 O4 103.6(4) . 8_676 ?
O3 Co01 O6 85.7(4) . . ?
O4 Co01 O1 163.5(4) 8_676 2_665 ?
O4 Co01 O1 90.2(4) 8_676 7_456 ?
O4 Co01 O6 82.6(4) 8_676 . ?
O6 Co01 O1 87.9(5) . 7_456 ?
O6 Co01 O1 86.0(5) . 2_665 ?
Co01 O1 Co01 100.2(3) 7_566 3_565 ?
C1 O1 Co01 116.9(8) . 7_566 ?
C1 O1 Co01 125.8(8) . 3_565 ?
Co01 O2 Co01 109.9(6) . 8_676 ?
Co01 O2 Co1 115.52(14) . 1_455 ?
Co01 O2 Co1 118.82(14) 8_676 1_455 ?
Co01 O2 Co1 118.82(14) . 7_456 ?
Co01 O2 Co1 115.52(14) 8_676 7_456 ?
Co1 O2 Co1 74.8(4) 7_456 1_455 ?
C13 O3 Co01 129.8(9) . . ?
C13 O4 Co01 131.9(9) . 8_676 ?
C1 O5 Co1 121.6(8) . . ?
C1 O5 Co0A 145.3(9) . . ?
Co0A O5 Co1 82.2(4) . . ?
C3 N1 C3 122.5(18) 4_556 . ?
C4 N2 C4 116.2(16) 4_556 . ?
O1 C1 C6 115.4(11) . . ?
O5 C1 O1 125.3(11) . . ?
O5 C1 C6 119.3(10) . . ?
C10 C2 C6 122.6(13) . . ?
N1 C3 C4 118.8(12) . . ?
N1 C3 C5 117.3(13) . . ?
C4 C3 C5 123.9(11) . . ?
N2 C4 C3 121.7(11) . . ?
N2 C4 C7 116.0(12) . . ?
C3 C4 C7 122.3(11) . . ?
C10 C5 C3 122.7(14) . . ?
C10 C5 C11 118.5(13) . . ?
C11 C5 C3 118.0(12) . . ?
C2 C6 C1 122.5(11) . . ?
C2 C6 C9 117.3(11) . . ?
C9 C6 C1 120.2(12) . . ?
C8 C7 C4 120.7(12) . . ?
C8 C7 C12 119.8(12) . . ?
C12 C7 C4 119.5(13) . . ?
C15 C8 C7 117.9(14) . . ?
C11 C9 C6 122.0(14) . . ?
C2 C10 C5 119.8(15) . . ?
C9 C11 C5 119.5(13) . . ?
C16 C12 C7 118.4(14) . . ?
O3 C13 O4 126.8(12) . . ?
O3 C13 C14 116.7(13) . . ?
O4 C13 C14 116.5(14) . . ?
C15 C14 C13 120.2(14) . . ?
C16 C14 C13 122.9(13) . . ?
C16 C14 C15 116.8(12) . . ?
C8 C15 C14 123.9(15) . . ?
C14 C16 C12 123.0(14) . . ?
O2 Co1 O2 86.9(3) 3_565 2_775 ?
O2 Co1 O2 86.9(3) 3_565 1_655 ?
O2 Co1 O2 86.9(3) 2_775 1_655 ?
O2 Co1 O5 105.1(3) 1_655 2_765 ?
O2 Co1 O5 167.3(3) 2_775 2_765 ?
O2 Co1 O5 89.7(3) 3_565 2_765 ?
O2 Co1 O5 167.3(3) 1_655 . ?
O2 Co1 O5 89.7(3) 1_655 3_675 ?
O2 Co1 O5 105.1(3) 3_565 . ?
O2 Co1 O5 167.3(3) 3_565 3_675 ?
O2 Co1 O5 105.1(3) 2_775 3_675 ?
O2 Co1 O5 89.7(3) 2_775 . ?
O2 Co1 Co1 52.6(2) 3_565 7_556 ?
O2 Co1 Co1 52.6(2) 2_775 7_556 ?
O2 Co1 Co1 52.6(2) 1_655 7_556 ?
O2 Co1 Co0A 127.4(2) 3_565 . ?
O2 Co1 Co0A 127.4(2) 2_775 . ?
O2 Co1 Co0A 127.4(2) 1_655 . ?
O5 Co1 O5 79.3(4) 3_675 . ?
O5 Co1 O5 79.3(4) 3_675 2_765 ?
O5 Co1 O5 79.3(4) 2_765 . ?
O5 Co1 Co1 132.5(3) . 7_556 ?
O5 Co1 Co1 132.5(3) 2_765 7_556 ?
O5 Co1 Co1 132.5(3) 3_675 7_556 ?
O5 Co1 Co0A 47.5(3) 3_675 . ?
O5 Co1 Co0A 47.5(3) . . ?
O5 Co1 Co0A 47.5(3) 2_765 . ?
Co1 Co1 Co0A 180.0 7_556 . ?
O5 Co0A O5 83.7(4) . 3_675 ?
O5 Co0A O5 83.7(4) . 2_765 ?
O5 Co0A O5 83.7(4) 2_765 3_675 ?
O5 Co0A O7 92.5(6) 2_765 2_765 ?
O5 Co0A O7 92.5(6) 3_675 3_675 ?
O5 Co0A O7 176.0(7) . 2_765 ?
O5 Co0A O7 92.5(6) . . ?
O5 Co0A O7 97.2(6) 3_675 2_765 ?
O5 Co0A O7 97.2(6) . 3_675 ?
O5 Co0A O7 97.2(6) 2_765 . ?
O5 Co0A O7 176.0(7) 2_765 3_675 ?
O5 Co0A O7 176.0(7) 3_675 . ?
O5 Co0A Co1 50.4(3) . . ?
O5 Co0A Co1 50.4(3) 3_675 . ?
O5 Co0A Co1 50.4(3) 2_765 . ?
O7 Co0A O7 86.7(8) 2_765 . ?
O7 Co0A O7 86.7(8) 3_675 . ?
O7 Co0A O7 86.7(8) 3_675 2_765 ?
O7 Co0A Co1 127.6(5) 2_765 . ?
O7 Co0A Co1 127.6(5) . . ?
O7 Co0A Co1 127.6(5) 3_675 . ?
I2 I1 I5 180.0 . 7_566 ?
I1 I2 I6 180.0 . . ?
I4 I3 I5 180.0 . . ?
I3 I4 I4 180.0 . 4_556 ?
I3 I5 I1 180.0 . 7_456 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.250 264.5 5.0 ?
2 0.000 0.000 0.750 264.5 6.7 ?
3 0.000 0.484 0.000 87.8 27.6 ?
4 0.000 0.484 0.500 87.8 27.6 ?
5 0.484 0.000 0.000 87.8 27.6 ?
6 0.484 1.000 0.500 87.8 27.6 ?
7 0.516 0.516 0.000 87.8 27.6 ?
8 0.516 0.516 0.500 87.8 27.6 ?

_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.666
####################################################################### 
# 
# 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_JNU-200-EtOH-exchange
_database_code_depnum_ccdc_archive 'CCDC 2059810'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C192 H132 Co16 N12 O72)'
_chemical_formula_sum            'C96 H66 Co8 N6 O36'
_chemical_formula_weight         2350.98
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.0599(2)
_cell_length_b                   15.0599(2)
_cell_length_c                   32.6709(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6417.1(2)
_cell_formula_units_Z            2.000004
_cell_measurement_reflns_used    13571
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      77.8840
_cell_measurement_theta_min      2.6800
_shelx_estimated_absorpt_T_max   0.282
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    8.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28867
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.397
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50    5.34    --   -2.20 -26.00 106.00   50
  2  ω     12.00  38.00   0.50    5.34    --   -2.20  26.00 -90.00   52
  3  ω      9.00  34.00   0.50    5.34    --    2.20  26.00 -90.00   50
  4  ω    118.00 185.00   0.50   38.00    --  106.30  26.00 -90.00  134
  5  ω     51.00  76.00   0.50   38.00    --  106.30 -26.00 106.00   50
  6  ω    -48.00  15.00   0.50    5.34    --   -2.20 -77.00-150.00  126
  7  ω    -30.00  39.00   0.50    5.34    --    2.20  82.00 -90.00  138
  8  ω     82.00 151.00   0.50   38.00    --  106.30  82.00  90.00  138
  9  ω     61.00 103.00   0.50   38.00    --  106.30 -77.00 -30.00   84
 10  ω     76.00 180.00   0.50   38.00    --  106.30  77.00 150.00  208
 11  ω     17.00  55.00   0.50   38.00    --  106.30 -77.00 -30.00   76
 12  ω    167.00 196.00   0.50   38.00    --  106.30  82.00  90.00   58
 13  ω     92.00 118.00   0.50   38.00    --  106.30 -57.00 -90.00   52
 14  ω     17.00  87.00   0.50   38.00    --  106.30 -57.00 -90.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0847103000
_diffrn_orient_matrix_UB_12      0.0197757000
_diffrn_orient_matrix_UB_13      -0.0160477000
_diffrn_orient_matrix_UB_21      0.0779572000
_diffrn_orient_matrix_UB_22      0.1156578000
_diffrn_orient_matrix_UB_23      -0.0023655000
_diffrn_orient_matrix_UB_31      0.0266033000
_diffrn_orient_matrix_UB_32      -0.0133828000
_diffrn_orient_matrix_UB_33      -0.0442896000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                4127
_reflns_number_total             4570
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.984
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.053(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.056
_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)+(0.1630P)²+31.4161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-C16 \\sim C16-O3
 with sigma of 0.005
3. Rigid bond restraints
 Co1, O5, Co2, Co3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C4, C5, C6, C7, C2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Co1 \\sim O5 \\sim Co2 \\sim Co3: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C2 \\sim C3: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(Co1) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(Co2) \\sim Ueq, Uanis(Co3)
\\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.09
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Co1) = Uanis(O5)
Uanis(C5) = Uanis(C4)
Uanis(C2) = Uanis(C3)
5. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Fixed Sof: Co2(0.16667) O2W(0.5) H2WA(0.5) H2WB(0.5) Co3(0.16667)
7.a Riding coordinates:
 O2W(H2WA,H2WB)
7.b Rotating group:
 O1W(H1WA,H1WB)
7.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C12(H12), C4(H4), C6(H6), C7(H7), C3(H3), C11(H11)
7.d Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C2,C3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.12514(12) 0.87034(13) 0.49691(3) 0.0159(4) Uani 1 1 d . U . . .
Co2 Co 0.0000 1.0000 0.46190(11) 0.0105(7) Uani 0.5 3 d S TU P . .
O5 O 0.1115(6) 1.0000 0.5000 0.0159(4) Uani 1 2 d S TU P . .
O4 O 0.9157(5) 1.0331(6) 0.41619(19) 0.0308(16) Uani 1 1 d D . . . .
O1 O 0.2109(5) 0.9180(6) 0.44506(18) 0.0269(14) Uani 1 1 d . . . . .
O3 O 0.7904(5) 1.0076(5) 0.45853(19) 0.0239(14) Uani 1 1 d D . . . .
O2 O 0.3178(5) 1.0855(6) 0.45602(19) 0.0273(14) Uani 1 1 d . . . . .
O1W O 0.1444(8) 0.7411(6) 0.4938(2) 0.039(2) Uani 1 1 d . . . . .
H1WA H 0.1528 0.7087 0.5137 0.058 Uiso 1 1 d GR . . . .
H1WB H 0.1457 0.7090 0.4722 0.058 Uiso 1 1 d GR . . . .
N2 N 0.6376(8) 1.0342(10) 0.2500 0.024(2) Uani 1 2 d S T P . .
N1 N 0.4487(8) 1.0181(10) 0.2500 0.027(2) Uani 1 2 d S T P . .
C16 C 0.8282(5) 1.0201(7) 0.4233(2) 0.0192(16) Uani 1 1 d D . . . .
C8 C 0.4948(7) 1.0215(8) 0.2851(2) 0.0225(18) Uani 1 1 d . . . . .
C14 C 0.8135(7) 1.0879(8) 0.3551(3) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.8845 1.1283 0.3547 0.030 Uiso 1 1 calc R . . . .
C9 C 0.5923(7) 1.0296(8) 0.2855(3) 0.0245(19) Uani 1 1 d . . . . .
C15 C 0.7548(7) 1.0914(9) 0.3226(3) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.7869 1.1360 0.3009 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6599(7) 0.9619(7) 0.3883(3) 0.0226(17) Uani 1 1 d . . . . .
H12 H 0.6281 0.9200 0.4108 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3420(4) 0.9374(5) 0.33095(16) 0.0298(14) Uani 1 1 d . U . . .
H4 H 0.3104 0.8850 0.3118 0.036 Uiso 1 1 calc R . . . .
C5 C 0.4397(4) 1.0193(5) 0.32345(15) 0.0298(14) Uani 1 1 d G U . . .
C6 C 0.4870(4) 1.0976(4) 0.35210(18) 0.0281(18) Uani 1 1 d G U . . .
H6 H 0.5523 1.1524 0.3471 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4366(5) 1.0938(4) 0.38826(17) 0.031(2) Uani 1 1 d G U . . .
H7 H 0.4682 1.1461 0.4074 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3389(5) 1.0118(5) 0.39577(15) 0.0323(16) Uani 1 1 d G U . . .
C3 C 0.2916(4) 0.9336(5) 0.36712(18) 0.0323(16) Uani 1 1 d G U . . .
H3 H 0.2263 0.8787 0.3721 0.039 Uiso 1 1 calc R . . . .
C10 C 0.6493(7) 1.0287(7) 0.3227(3) 0.0228(18) Uani 1 1 d . . . . .
C13 C 0.7646(7) 1.0237(7) 0.3876(2) 0.0181(16) Uani 1 1 d . . . . .
C1 C 0.2835(7) 1.0045(8) 0.4355(3) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.6015(7) 0.9619(8) 0.3555(3) 0.0253(18) Uani 1 1 d . . . . .
H11 H 0.5310 0.9177 0.3553 0.030 Uiso 1 1 calc R . . . .
O2W O -0.1228(17) 0.9144(13) 0.3337(6) 0.054(5) Uani 0.5 1 d . . . . .
H2WA H -0.1875 0.8826 0.3397 0.082 Uiso 0.5 1 d R . . . .
H2WB H -0.1212 0.9022 0.3078 0.082 Uiso 0.5 1 d R . . . .
Co3 Co 0.0000 1.0000 0.37268(16) 0.0313(11) Uani 0.5 3 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.066(5) . ?
Co1 O1 2.032(6) . ?
Co1 O3 2.161(7) 2_665 ?
Co1 O3 2.138(6) 7_456 ?
Co1 O2 2.083(6) 8_676 ?
Co1 O1W 2.109(7) . ?
Co2 Co2 2.489(7) 7_466 ?
Co2 O5 2.090(8) 3_465 ?
Co2 O5 2.090(7) . ?
Co2 O5 2.090(7) 2_675 ?
Co2 O4 2.173(7) 1_455 ?
Co2 O4 2.173(7) 2_665 ?
Co2 O4 2.173(7) 3_575 ?
Co2 Co3 2.915(6) . ?
O5 Co1 2.066(5) 8_676 ?
O5 Co2 2.090(7) 7_466 ?
O4 Co2 2.173(7) 1_655 ?
O4 C16 1.253(7) . ?
O4 Co3 2.124(7) 1_655 ?
O1 C1 1.251(12) . ?
O3 Co1 2.161(7) 3_565 ?
O3 Co1 2.138(6) 7_566 ?
O3 C16 1.258(7) . ?
O2 Co1 2.083(6) 8_676 ?
O2 C1 1.254(12) . ?
O1W H1WA 0.8588 . ?
O1W H1WB 0.8594 . ?
N2 C9 1.331(10) . ?
N2 C9 1.331(10) 4 ?
N1 C8 1.328(10) 4 ?
N1 C8 1.328(10) . ?
C16 C13 1.527(11) . ?
C8 C9 1.411(12) . ?
C8 C5 1.494(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(11) . ?
C14 C13 1.375(12) . ?
C9 C10 1.490(12) . ?
C15 H15 0.9300 . ?
C15 C10 1.385(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(13) . ?
C12 C11 1.387(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C4 C3 1.3900 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.518(10) . ?
C3 H3 0.9300 . ?
C10 C11 1.399(13) . ?
C11 H11 0.9300 . ?
O2W H2WA 0.8664 . ?
O2W H2WB 0.8673 . ?
O2W Co3 2.079(19) . ?
Co3 O4 2.124(7) 2_665 ?
Co3 O4 2.124(7) 1_455 ?
Co3 O4 2.124(7) 3_575 ?
Co3 O2W 2.08(2) 3_465 ?
Co3 O2W 2.08(2) 2_675 ?

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
O5 Co1 O3 93.1(2) . 7_456 ?
O5 Co1 O3 96.1(3) . 2_665 ?
O5 Co1 O2 95.1(2) . 8_676 ?
O5 Co1 O1W 178.1(4) . . ?
O1 Co1 O5 93.1(2) . . ?
O1 Co1 O3 87.9(3) . 2_665 ?
O1 Co1 O3 165.5(3) . 7_456 ?
O1 Co1 O2 104.4(3) . 8_676 ?
O1 Co1 O1W 85.9(3) . . ?
O3 Co1 O3 78.4(3) 7_456 2_665 ?
O2 Co1 O3 162.9(3) 8_676 2_665 ?
O2 Co1 O3 88.2(3) 8_676 7_456 ?
O2 Co1 O1W 83.6(3) 8_676 . ?
O1W Co1 O3 85.5(3) . 2_665 ?
O1W Co1 O3 88.3(3) . 7_456 ?
Co2 Co2 Co3 180.0 7_466 . ?
O5 Co2 Co2 53.45(16) 2_675 7_466 ?
O5 Co2 Co2 53.45(16) . 7_466 ?
O5 Co2 Co2 53.45(16) 3_465 7_466 ?
O5 Co2 O5 88.2(2) . 2_675 ?
O5 Co2 O5 88.2(2) . 3_465 ?
O5 Co2 O5 88.2(2) 2_675 3_465 ?
O5 Co2 O4 89.4(2) 2_675 1_455 ?
O5 Co2 O4 166.1(2) 3_465 3_575 ?
O5 Co2 O4 105.5(2) . 2_665 ?
O5 Co2 O4 105.5(2) 3_465 1_455 ?
O5 Co2 O4 166.1(2) 2_675 2_665 ?
O5 Co2 O4 89.4(2) . 3_575 ?
O5 Co2 O4 166.1(2) . 1_455 ?
O5 Co2 O4 105.5(2) 2_675 3_575 ?
O5 Co2 O4 89.4(2) 3_465 2_665 ?
O5 Co2 Co3 126.55(16) . . ?
O5 Co2 Co3 126.55(16) 3_465 . ?
O5 Co2 Co3 126.55(16) 2_675 . ?
O4 Co2 Co2 133.41(17) 3_575 7_466 ?
O4 Co2 Co2 133.41(17) 1_455 7_466 ?
O4 Co2 Co2 133.41(17) 2_665 7_466 ?
O4 Co2 O4 78.0(3) 2_665 3_575 ?
O4 Co2 O4 78.0(3) 2_665 1_455 ?
O4 Co2 O4 78.0(3) 1_455 3_575 ?
O4 Co2 Co3 46.59(17) 3_575 . ?
O4 Co2 Co3 46.59(17) 2_665 . ?
O4 Co2 Co3 46.59(17) 1_455 . ?
Co1 O5 Co1 110.2(4) 8_676 . ?
Co1 O5 Co2 119.26(11) 8_676 . ?
Co1 O5 Co2 119.26(11) . 7_466 ?
Co1 O5 Co2 115.50(11) . . ?
Co1 O5 Co2 115.50(10) 8_676 7_466 ?
Co2 O5 Co2 73.1(3) . 7_466 ?
C16 O4 Co2 121.8(6) . 1_655 ?
C16 O4 Co3 142.3(6) . 1_655 ?
Co3 O4 Co2 85.4(3) 1_655 1_655 ?
C1 O1 Co1 130.2(6) . . ?
Co1 O3 Co1 99.0(3) 7_566 3_565 ?
C16 O3 Co1 118.3(6) . 7_566 ?
C16 O3 Co1 125.4(6) . 3_565 ?
C1 O2 Co1 132.3(6) . 8_676 ?
Co1 O1W H1WA 127.9 . . ?
Co1 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 104.5 . . ?
C9 N2 C9 121.4(11) 4 . ?
C8 N1 C8 119.4(11) 4 . ?
O4 C16 O3 123.7(8) . . ?
O4 C16 C13 118.9(6) . . ?
O3 C16 C13 117.4(6) . . ?
N1 C8 C9 120.9(8) . . ?
N1 C8 C5 116.7(8) . . ?
C9 C8 C5 122.4(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(8) . . ?
N2 C9 C8 118.7(8) . . ?
N2 C9 C10 115.3(8) . . ?
C8 C9 C10 125.9(7) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 C14 120.4(9) . . ?
C10 C15 H15 119.8 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C8 119.8(5) . . ?
C4 C5 C6 120.0 . . ?
C6 C5 C8 120.2(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C2 C7 H7 120.0 . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 121.0(5) . . ?
C3 C2 C1 119.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C15 C10 C9 117.6(8) . . ?
C15 C10 C11 119.5(8) . . ?
C11 C10 C9 122.7(9) . . ?
C14 C13 C16 119.3(7) . . ?
C12 C13 C16 119.4(7) . . ?
C12 C13 C14 121.3(8) . . ?
O1 C1 O2 126.9(9) . . ?
O1 C1 C2 116.8(8) . . ?
O2 C1 C2 116.3(8) . . ?
C12 C11 C10 119.7(9) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
H2WA O2W H2WB 104.3 . . ?
Co3 O2W H2WA 127.6 . . ?
Co3 O2W H2WB 128.1 . . ?
O4 Co3 Co2 48.0(2) 3_575 . ?
O4 Co3 Co2 48.0(2) 1_455 . ?
O4 Co3 Co2 48.0(2) 2_665 . ?
O4 Co3 O4 80.1(3) 3_575 1_455 ?
O4 Co3 O4 80.1(3) 1_455 2_665 ?
O4 Co3 O4 80.1(3) 3_575 2_665 ?
O2W Co3 Co2 127.8(6) 2_675 . ?
O2W Co3 Co2 127.8(6) 3_465 . ?
O2W Co3 Co2 127.8(6) . . ?
O2W Co3 O4 97.4(5) 2_675 3_575 ?
O2W Co3 O4 96.0(7) 2_675 2_665 ?
O2W Co3 O4 175.7(6) 2_675 1_455 ?
O2W Co3 O4 96.0(7) . 1_455 ?
O2W Co3 O4 175.7(6) 3_465 2_665 ?
O2W Co3 O4 97.4(5) 3_465 1_455 ?
O2W Co3 O4 97.4(5) . 2_665 ?
O2W Co3 O4 175.7(6) . 3_575 ?
O2W Co3 O4 96.0(7) 3_465 3_575 ?
O2W Co3 O2W 86.4(8) 2_675 3_465 ?
O2W Co3 O2W 86.4(8) 3_465 . ?
O2W Co3 O2W 86.4(8) 2_675 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.977 -0.248 -0.361 2650.4 643.6 ?

_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 2.736
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_JNU-201
_database_code_depnum_ccdc_archive 'CCDC 2059813'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C128 H84 Co7 N8 O44, 4(C3 H7 N O), C4 H16 N2, 2(H1.33 O0.33)'
_chemical_formula_sum            'C144 H130.66 Co7 N14 O48.67'
_chemical_formula_weight         3248.43
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.9042(2)
_cell_length_b                   22.8367(5)
_cell_length_c                   27.9925(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.0244(15)
_cell_angle_gamma                90
_cell_volume                     10090.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17291
_cell_measurement_temperature    122(30)
_cell_measurement_theta_max      77.1420
_cell_measurement_theta_min      3.3550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3342
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25393
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.823
_diffrn_reflns_theta_min         5.146
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00 -29.00   0.50    2.44    --   -0.90 -19.00 -72.00   50
  2  ω     16.00  42.00   0.50    2.44    --   -0.90  19.00  94.00   52
  3  ω    -52.00 -27.00   0.50    2.44    --    0.90 -19.00 -72.00   50
  4  ω     41.00  82.00   0.50   15.00    --  105.10 -19.00 -72.00   82
  5  ω    129.00 171.00   0.50   15.00    --  105.10  19.00  94.00   84
  6  ω    -32.00  32.00   0.50    2.44    --   -0.90  77.00 -30.00  128
  7  ω    -32.00  39.00   0.50    2.44    --    0.90  82.00  60.00  142
  8  ω    -16.00   9.00   0.50    2.44    --    0.90  38.00 -60.00   50
  9  ω     50.00  90.00   0.50    2.44    --    0.90  38.00 -60.00   80
 10  ω     17.00 118.00   0.50   15.00    --  105.10 -38.00 -60.00  202
 11  ω     71.00 120.00   0.50   15.00    --  105.10 -38.00 120.00   98
 12  ω     20.00 131.00   0.50   15.00    --  105.10 -19.00   0.00  222
 13  ω     28.00 126.00   0.50   15.00    --  105.10 -82.00 120.00  196
 14  ω     16.00  91.00   0.50   15.00    --  105.10 -57.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0896286000
_diffrn_orient_matrix_UB_12      0.0161358000
_diffrn_orient_matrix_UB_13      -0.0236419000
_diffrn_orient_matrix_UB_21      0.0329458000
_diffrn_orient_matrix_UB_22      0.0034536000
_diffrn_orient_matrix_UB_23      -0.0494406000
_diffrn_orient_matrix_UB_31      -0.0202843000
_diffrn_orient_matrix_UB_32      -0.0653752000
_diffrn_orient_matrix_UB_33      -0.0085748000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9514
_reflns_number_total             10314
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.300
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.025
_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)+(0.1439P)²+132.3007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2852
_refine_ls_wR_factor_ref         0.2880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 C31, C29, C6, C22, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H4A(0.5) H4B(0.5) H10A(0.5) H10B(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) H4C(0.5) H4D(0.5) H36A(0.5) H36B(0.5) H36C(0.5) O14(0.5) H14(0.5)
 O15(0.5) H15A(0.5) O16(0.5) O17(0.5) O1W(0.16667) H1WA(0.33333) H1WB(0.33333)
4.a Riding coordinates:
 O11(H11A,H11B), O12(H12A,H12B), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C),
 O1W(H1WA,H1WB)
4.b Rotating group:
 O4(H4A,H4B), O10(H10A,H10B)
4.c Secondary CH2 refined with riding coordinates:
 N4(H4C,H4D)
4.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33)
4.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
4.f Idealised tetrahedral OH refined as rotating group:
 O14(H14), O15(H15A)
;
_atom_sites_solution_hydrogens   mixed
_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 0.0000 1.0000 0.5000 0.0163(3) Uani 1 4 d S T P . .
Co2 Co -0.11433(6) 1.0000 0.38428(4) 0.0183(3) Uani 1 2 d S T P . .
Co3 Co -0.12631(6) 0.5000 0.31153(4) 0.0214(3) Uani 1 2 d S T P . .
Co4 Co -0.04684(7) 0.5000 0.19723(4) 0.0226(3) Uani 1 2 d S T P . .
O1 O 0.7356(2) 0.58320(16) 0.23909(13) 0.0263(8) Uani 1 1 d . . . . .
O2 O 0.7876(2) 0.93609(16) 0.37922(13) 0.0249(8) Uani 1 1 d . . . . .
O3 O -0.1180(3) 1.0000 0.45957(19) 0.0316(13) Uani 1 2 d S T P D .
O4 O -0.1279(3) 1.0000 0.30864(17) 0.0236(10) Uani 1 2 d S T P D .
H4A H -0.0843 1.0185 0.2961 0.035 Uiso 0.5 1 d GR . . . .
H4B H -0.1732 1.0217 0.2950 0.035 Uiso 0.5 1 d GR . . . .
O5 O -0.0230(2) 0.93576(16) 0.38285(13) 0.0249(7) Uani 1 1 d . . . . .
O6 O 0.7799(2) 0.56477(17) 0.31656(14) 0.0278(8) Uani 1 1 d . . . . .
O7 O -0.1564(3) 0.5000 0.23390(18) 0.0218(10) Uani 1 2 d S T P . .
O8 O -0.0357(2) 0.56585(18) 0.31061(15) 0.0316(8) Uani 1 1 d . . . . .
O9 O -0.0058(3) 0.57079(19) 0.23374(14) 0.0355(9) Uani 1 1 d . . . . .
O10 O -0.1248(3) 0.5000 0.1364(2) 0.0338(13) Uani 1 2 d S T P . .
H10A H -0.0982 0.4924 0.1118 0.051 Uiso 0.5 1 d GR . . . .
H10B H -0.1449 0.5352 0.1295 0.051 Uiso 0.5 1 d GR . . . .
O11 O -0.0997(4) 0.5000 0.3863(2) 0.0370(13) Uani 1 2 d S T P . .
H11A H -0.1348 0.5000 0.4070 0.055 Uiso 1 2 d RS T P . .
H11B H -0.0513 0.5000 0.4031 0.055 Uiso 1 2 d RS T P . .
O12 O 0.0561(3) 0.5000 0.1588(2) 0.0370(14) Uani 1 2 d S T P . .
H12A H 0.1084 0.5000 0.1698 0.055 Uiso 1 2 d RS T P . .
H12B H 0.0558 0.5000 0.1284 0.055 Uiso 1 2 d RS T P . .
N1 N 0.3858(3) 0.8008(2) 0.37499(16) 0.0259(9) Uani 1 1 d . . . . .
N2 N 0.3692(3) 0.6980(2) 0.32172(17) 0.0278(10) Uani 1 1 d . . . . .
C1 C 0.7313(3) 0.5871(2) 0.28348(19) 0.0231(10) Uani 1 1 d . . . . .
C2 C 0.2199(3) 0.6948(2) 0.3189(2) 0.0237(10) Uani 1 1 d . . . . .
C3 C 0.0058(3) 0.5837(2) 0.2778(2) 0.0263(11) Uani 1 1 d . . . . .
C4 C 0.0767(3) 0.6260(2) 0.2919(2) 0.0248(10) Uani 1 1 d . . . . .
C5 C 0.0352(3) 0.9216(2) 0.4143(2) 0.0287(11) Uani 1 1 d . . . . .
C6 C 0.2364(3) 0.8129(2) 0.37396(19) 0.0216(9) Uani 1 1 d . U . . .
C7 C 0.1000(3) 0.8593(2) 0.35394(19) 0.0239(9) Uani 1 1 d . U . . .
H7 H 0.0530 0.8667 0.3316 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1040(3) 0.8828(2) 0.39934(19) 0.0266(10) Uani 1 1 d . U . . .
C9 C 0.3014(3) 0.7259(2) 0.33428(19) 0.0225(10) Uani 1 1 d . . . . .
C10 C 0.3089(3) 0.7785(2) 0.36090(19) 0.0225(10) Uani 1 1 d . . . . .
C11 C 0.1316(3) 0.6408(3) 0.2583(2) 0.0300(12) Uani 1 1 d . . . . .
H11 H 0.1207 0.6275 0.2267 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1640(3) 0.6819(3) 0.3522(2) 0.0307(12) Uani 1 1 d . . . . .
H12 H 0.1736 0.6969 0.3833 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4463(3) 0.7206(3) 0.3364(2) 0.0292(12) Uani 1 1 d . . . . .
C14 C 0.6860(3) 0.8675(3) 0.3981(2) 0.0340(13) Uani 1 1 d . . . . .
C15 C 0.5799(3) 0.8262(3) 0.34009(19) 0.0274(11) Uani 1 1 d . . . . .
H15 H 0.5596 0.8188 0.3081 0.033 Uiso 1 1 calc R . . . .
C16 C 0.6525(3) 0.8587(3) 0.3512(2) 0.0286(11) Uani 1 1 d . . . . .
H16 H 0.6792 0.8750 0.3265 0.034 Uiso 1 1 calc R . . . .
C17 C 0.0937(3) 0.6464(3) 0.3386(2) 0.0279(11) Uani 1 1 d . . . . .
H17 H 0.0579 0.6364 0.3612 0.033 Uiso 1 1 calc R . . . .
C18 C 0.4536(3) 0.7733(2) 0.3634(2) 0.0263(11) Uani 1 1 d . . . . .
C19 C 0.2020(3) 0.6752(2) 0.2722(2) 0.0284(11) Uani 1 1 d . . . . .
H19 H 0.2378 0.6854 0.2496 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6569(3) 0.6227(3) 0.29773(19) 0.0288(11) Uani 1 1 d . . . . .
C21 C 0.5196(3) 0.6877(3) 0.3236(2) 0.0331(12) Uani 1 1 d . . . . .
C22 C 0.1652(3) 0.8246(2) 0.3411(2) 0.0267(10) Uani 1 1 d . U . . .
H22 H 0.1614 0.8090 0.3102 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5367(3) 0.8042(3) 0.3765(2) 0.0275(11) Uani 1 1 d . . . . .
C24 C 0.6577(3) 0.6435(3) 0.3447(2) 0.0295(11) Uani 1 1 d . . . . .
H24 H 0.7034 0.6353 0.3678 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5906(3) 0.6764(3) 0.3569(2) 0.0346(13) Uani 1 1 d . . . . .
H25 H 0.5927 0.6914 0.3879 0.042 Uiso 1 1 calc R . . . .
C26 C 0.5186(4) 0.6650(3) 0.2770(2) 0.0423(16) Uani 1 1 d . . . . .
H26 H 0.4712 0.6710 0.2546 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7619(3) 0.9068(3) 0.4114(2) 0.0355(14) Uani 1 1 d . . . . .
C28 C 0.5872(4) 0.6338(3) 0.2636(2) 0.0366(14) Uani 1 1 d . . . . .
H28 H 0.5865 0.6204 0.2321 0.044 Uiso 1 1 calc R . . . .
N3 N -0.1349(5) 0.7294(3) 0.3302(3) 0.067(2) Uani 1 1 d . . . . .
C29 C 0.2395(4) 0.8367(3) 0.4200(2) 0.0430(16) Uani 1 1 d . U . . .
H29 H 0.2866 0.8298 0.4424 0.052 Uiso 1 1 calc R . . . .
O13 O -0.1368(5) 0.6931(4) 0.4049(3) 0.091(2) Uani 1 1 d . . . . .
C30 C 0.5686(4) 0.8129(4) 0.4236(2) 0.0486(18) Uani 1 1 d . . . . .
H30 H 0.5407 0.7978 0.4482 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1747(4) 0.8697(4) 0.4324(2) 0.056(2) Uani 1 1 d . U . . .
H31 H 0.1774 0.8841 0.4636 0.068 Uiso 1 1 calc R . . . .
C32 C 0.6434(4) 0.8448(4) 0.4344(2) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.6651 0.8509 0.4664 0.063 Uiso 1 1 calc R . . . .
C33 C -0.1287(5) 0.6872(4) 0.3622(4) 0.067(2) Uani 1 1 d . . . . .
H33 H -0.1172 0.6497 0.3517 0.080 Uiso 1 1 calc R . . . .
C34 C 0.5510(18) 0.5000 0.3599(7) 0.135(10) Uani 1 2 d S T P . .
H34A H 0.5070 0.4711 0.3587 0.202 Uiso 0.5 1 d R . . A -1
H34B H 0.5878 0.4910 0.3361 0.202 Uiso 0.5 1 d R . . A -1
H34C H 0.5262 0.5379 0.3533 0.202 Uiso 0.5 1 d R . . A -1
N4 N 0.5964(9) 0.5000 0.4046(5) 0.113(6) Uani 1 2 d S T P . .
H4C H 0.5797 0.4688 0.4199 0.136 Uiso 0.5 1 calc R . . . .
H4D H 0.5797 0.5312 0.4199 0.136 Uiso 0.5 1 calc R . . . .
C35 C -0.1245(8) 0.7154(5) 0.2805(4) 0.089(3) Uani 1 1 d . . . . .
H35A H -0.0689 0.7270 0.2741 0.134 Uiso 1 1 calc GR . . . .
H35B H -0.1663 0.7360 0.2592 0.134 Uiso 1 1 calc GR . . . .
H35C H -0.1313 0.6740 0.2755 0.134 Uiso 1 1 calc GR . . . .
C36 C 0.6885(15) 0.5000 0.4121(10) 0.143(10) Uani 1 2 d S T P . .
H36A H 0.7099 0.4926 0.3820 0.215 Uiso 0.5 1 d R . . B -1
H36B H 0.7080 0.4700 0.4347 0.215 Uiso 0.5 1 d R . . B -1
H36C H 0.7084 0.5374 0.4243 0.215 Uiso 0.5 1 d R . . B -1
C37 C -0.1393(9) 0.7921(4) 0.3447(5) 0.097(4) Uani 1 1 d . . . . .
H37A H -0.1786 0.7961 0.3679 0.146 Uiso 1 1 calc GR . . . .
H37B H -0.1578 0.8155 0.3170 0.146 Uiso 1 1 calc GR . . . .
H37C H -0.0842 0.8049 0.3587 0.146 Uiso 1 1 calc GR . . . .
O14 O 0.8121(6) 0.8901(5) 0.4488(3) 0.036(2) Uani 0.5 1 d . . . C 1
H14 H 0.8613 0.8957 0.4442 0.054 Uiso 0.5 1 calc GR . . C 1
O15 O 0.7788(6) 0.9218(5) 0.4573(3) 0.039(2) Uani 0.5 1 d . . . C 2
H15A H 0.8263 0.9101 0.4679 0.058 Uiso 0.5 1 calc GR . . C 2
O16 O 0.0289(7) 0.9242(5) 0.4614(4) 0.031(2) Uani 0.5 1 d . . . D 1
O17 O 0.0546(7) 0.9476(5) 0.4535(4) 0.035(2) Uani 0.5 1 d . . . D 2
O1W O 0.0945(12) 0.5000 0.3949(8) 0.047(5) Uani 0.3333 2 d S T P . .
H1WA H 0.1340 0.5000 0.3771 0.070 Uiso 0.6667 2 d RS T P . .
H1WB H 0.1005 0.5304 0.4125 0.070 Uiso 0.3333 1 d R . . . .


_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 2.070(5) 5_576 ?
Co1 O3 2.070(5) . ?
Co1 O16 2.121(9) 6_575 ?
Co1 O16 2.121(9) . ?
Co1 O16 2.121(9) 2_556 ?
Co1 O16 2.121(9) 5_576 ?
Co1 O17 2.039(11) 6_575 ?
Co1 O17 2.039(11) 5_576 ?
Co1 O17 2.039(11) 2_556 ?
Co1 O17 2.040(11) . ?
Co2 O2 2.128(3) 1_455 ?
Co2 O2 2.128(3) 6_475 ?
Co2 O3 2.115(5) . ?
Co2 O4 2.102(5) . ?
Co2 O5 2.069(3) . ?
Co2 O5 2.069(3) 6_575 ?
Co3 O6 2.118(4) 6_465 ?
Co3 O6 2.118(4) 1_455 ?
Co3 O7 2.167(5) . ?
Co3 O8 2.085(4) 6_565 ?
Co3 O8 2.085(4) . ?
Co3 O11 2.085(6) . ?
Co4 O7 2.128(5) . ?
Co4 O9 1.980(4) . ?
Co4 O9 1.980(4) 6_565 ?
Co4 O10 1.981(6) . ?
Co4 O12 2.066(5) . ?
O1 C1 1.256(6) . ?
O2 Co2 2.128(3) 1_655 ?
O2 C27 1.231(7) . ?
O4 H4A 0.9168 . ?
O4 H4B 0.9173 . ?
O5 C5 1.240(6) . ?
O6 Co3 2.118(4) 1_655 ?
O6 C1 1.241(6) . ?
O8 C3 1.262(7) . ?
O9 C3 1.259(7) . ?
O10 H10A 0.8674 . ?
O10 H10B 0.8774 . ?
O11 H11A 0.8511 . ?
O11 H11B 0.8503 . ?
O12 H12A 0.8499 . ?
O12 H12B 0.8500 . ?
N1 C10 1.339(6) . ?
N1 C18 1.323(7) . ?
N2 C9 1.336(6) . ?
N2 C13 1.347(6) . ?
C1 C20 1.529(7) . ?
C2 C9 1.495(7) . ?
C2 C12 1.395(7) . ?
C2 C19 1.380(8) . ?
C3 C4 1.501(7) . ?
C4 C11 1.400(8) . ?
C4 C17 1.385(8) . ?
C5 C8 1.507(7) . ?
C5 O16 1.336(12) . ?
C5 O17 1.251(12) . ?
C6 C10 1.478(7) . ?
C6 C22 1.395(7) . ?
C6 C29 1.392(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(7) . ?
C7 C22 1.387(7) . ?
C8 C31 1.398(8) . ?
C9 C10 1.410(7) . ?
C11 H11 0.9300 . ?
C11 C19 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C17 1.396(7) . ?
C13 C18 1.417(8) . ?
C13 C21 1.468(8) . ?
C14 C16 1.370(8) . ?
C14 C27 1.515(7) . ?
C14 C32 1.389(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(8) . ?
C15 C23 1.391(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.503(7) . ?
C19 H19 0.9300 . ?
C20 C24 1.397(8) . ?
C20 C28 1.396(7) . ?
C21 C25 1.397(8) . ?
C21 C26 1.402(8) . ?
C22 H22 0.9300 . ?
C23 C30 1.370(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C28 1.392(8) . ?
C27 O14 1.294(10) . ?
C27 O15 1.326(11) . ?
C28 H28 0.9300 . ?
N3 C33 1.313(13) . ?
N3 C35 1.455(14) . ?
N3 C37 1.492(12) . ?
C29 H29 0.9300 . ?
C29 C31 1.357(8) . ?
O13 C33 1.225(12) . ?
C30 H30 0.9300 . ?
C30 C32 1.396(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9602 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9601 . ?
C34 N4 1.37(2) . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N4 C36 1.45(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9599 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
O14 H14 0.8200 . ?
O15 H15A 0.8200 . ?
O1W H1WA 0.8480 . ?
O1W H1WB 0.8500 . ?

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 O3 180.0 5_576 . ?
O3 Co1 O16 87.7(3) . 6_575 ?
O3 Co1 O16 92.3(3) 5_576 . ?
O3 Co1 O16 87.7(3) 5_576 5_576 ?
O3 Co1 O16 92.3(3) . 2_556 ?
O3 Co1 O16 92.3(3) . 5_576 ?
O3 Co1 O16 87.7(3) . . ?
O3 Co1 O16 92.3(3) 5_576 6_575 ?
O3 Co1 O16 87.7(3) 5_576 2_556 ?
O16 Co1 O16 70.5(6) 2_556 . ?
O16 Co1 O16 180.0 6_575 2_556 ?
O16 Co1 O16 109.5(6) 6_575 . ?
O16 Co1 O16 70.5(6) 5_576 6_575 ?
O16 Co1 O16 180.0 5_576 . ?
O16 Co1 O16 109.5(6) 5_576 2_556 ?
O17 Co1 O3 94.5(3) 5_576 5_576 ?
O17 Co1 O3 85.5(3) 5_576 . ?
O17 Co1 O3 85.5(3) 2_556 . ?
O17 Co1 O3 94.5(3) . . ?
O17 Co1 O3 94.5(3) 6_575 . ?
O17 Co1 O3 94.5(3) 2_556 5_576 ?
O17 Co1 O3 85.5(3) . 5_576 ?
O17 Co1 O3 85.5(3) 6_575 5_576 ?
O17 Co1 O17 71.9(7) 6_575 . ?
O17 Co1 O17 180.0 5_576 . ?
O17 Co1 O17 180.0(5) 6_575 2_556 ?
O17 Co1 O17 108.1(7) 2_556 . ?
O17 Co1 O17 71.9(7) 5_576 2_556 ?
O17 Co1 O17 108.1(7) 5_576 6_575 ?
O2 Co2 O2 86.6(2) 1_455 6_475 ?
O3 Co2 O2 87.53(14) . 6_475 ?
O3 Co2 O2 87.53(14) . 1_455 ?
O4 Co2 O2 87.06(14) . 6_475 ?
O4 Co2 O2 87.06(14) . 1_455 ?
O4 Co2 O3 172.56(19) . . ?
O5 Co2 O2 91.33(15) 6_575 6_475 ?
O5 Co2 O2 174.81(15) 6_575 1_455 ?
O5 Co2 O2 91.33(15) . 1_455 ?
O5 Co2 O2 174.81(15) . 6_475 ?
O5 Co2 O3 97.15(14) 6_575 . ?
O5 Co2 O3 97.15(14) . . ?
O5 Co2 O4 88.08(14) 6_575 . ?
O5 Co2 O4 88.08(14) . . ?
O5 Co2 O5 90.3(2) . 6_575 ?
O6 Co3 O6 88.6(2) 6_465 1_455 ?
O6 Co3 O7 89.75(14) 1_455 . ?
O6 Co3 O7 89.75(14) 6_465 . ?
O8 Co3 O6 89.48(16) 6_565 6_465 ?
O8 Co3 O6 89.48(16) . 1_455 ?
O8 Co3 O6 176.46(16) . 6_465 ?
O8 Co3 O6 176.47(16) 6_565 1_455 ?
O8 Co3 O7 93.21(15) 6_565 . ?
O8 Co3 O7 93.21(15) . . ?
O8 Co3 O8 92.3(2) 6_565 . ?
O11 Co3 O6 89.52(16) . 1_455 ?
O11 Co3 O6 89.52(16) . 6_465 ?
O11 Co3 O7 179.0(2) . . ?
O11 Co3 O8 87.50(17) . 6_565 ?
O11 Co3 O8 87.50(17) . . ?
O9 Co4 O7 89.35(15) . . ?
O9 Co4 O7 89.35(15) 6_565 . ?
O9 Co4 O9 109.5(3) 6_565 . ?
O9 Co4 O10 125.17(13) . . ?
O9 Co4 O10 125.17(13) 6_565 . ?
O9 Co4 O12 92.09(16) 6_565 . ?
O9 Co4 O12 92.09(16) . . ?
O10 Co4 O7 87.2(2) . . ?
O10 Co4 O12 90.3(2) . . ?
O12 Co4 O7 177.5(2) . . ?
C27 O2 Co2 129.1(4) . 1_655 ?
Co1 O3 Co2 114.3(2) . . ?
Co2 O4 H4A 113.3 . . ?
Co2 O4 H4B 113.4 . . ?
H4A O4 H4B 100.6 . . ?
C5 O5 Co2 129.5(4) . . ?
C1 O6 Co3 128.1(3) . 1_655 ?
Co4 O7 Co3 113.0(2) . . ?
C3 O8 Co3 131.7(4) . . ?
C3 O9 Co4 134.1(4) . . ?
Co4 O10 H10A 111.5 . . ?
Co4 O10 H10B 111.2 . . ?
H10A O10 H10B 102.1 . . ?
Co3 O11 H11A 127.7 . . ?
Co3 O11 H11B 127.8 . . ?
H11A O11 H11B 104.4 . . ?
Co4 O12 H12A 127.8 . . ?
Co4 O12 H12B 127.7 . . ?
H12A O12 H12B 104.5 . . ?
C18 N1 C10 119.3(5) . . ?
C9 N2 C13 118.1(5) . . ?
O1 C1 C20 115.6(4) . . ?
O6 C1 O1 127.3(5) . . ?
O6 C1 C20 117.1(5) . . ?
C12 C2 C9 120.6(5) . . ?
C19 C2 C9 119.9(5) . . ?
C19 C2 C12 119.4(5) . . ?
O8 C3 C4 117.3(5) . . ?
O9 C3 O8 127.6(5) . . ?
O9 C3 C4 115.0(5) . . ?
C11 C4 C3 119.3(5) . . ?
C17 C4 C3 121.2(5) . . ?
C17 C4 C11 119.3(5) . . ?
O5 C5 C8 117.4(5) . . ?
O5 C5 O16 123.4(6) . . ?
O5 C5 O17 125.5(7) . . ?
O16 C5 C8 116.4(6) . . ?
O17 C5 C8 114.4(7) . . ?
C22 C6 C10 122.2(5) . . ?
C29 C6 C10 119.7(5) . . ?
C29 C6 C22 118.0(5) . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C22 120.7(5) . . ?
C22 C7 H7 119.6 . . ?
C7 C8 C5 122.2(5) . . ?
C7 C8 C31 118.1(5) . . ?
C31 C8 C5 119.6(5) . . ?
N2 C9 C2 113.4(4) . . ?
N2 C9 C10 121.8(4) . . ?
C10 C9 C2 124.8(4) . . ?
N1 C10 C6 115.9(4) . . ?
N1 C10 C9 119.6(4) . . ?
C9 C10 C6 124.4(4) . . ?
C4 C11 H11 120.1 . . ?
C19 C11 C4 119.8(5) . . ?
C19 C11 H11 120.1 . . ?
C2 C12 H12 120.2 . . ?
C2 C12 C17 119.7(5) . . ?
C17 C12 H12 120.2 . . ?
N2 C13 C18 120.0(5) . . ?
N2 C13 C21 116.7(5) . . ?
C18 C13 C21 123.2(5) . . ?
C16 C14 C27 121.8(5) . . ?
C16 C14 C32 118.7(5) . . ?
C32 C14 C27 119.1(5) . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C23 120.4(5) . . ?
C23 C15 H15 119.8 . . ?
C14 C16 C15 120.8(5) . . ?
C14 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C4 C17 C12 120.6(5) . . ?
C4 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
N1 C18 C13 121.2(4) . . ?
N1 C18 C23 115.8(5) . . ?
C13 C18 C23 122.8(5) . . ?
C2 C19 C11 121.1(5) . . ?
C2 C19 H19 119.4 . . ?
C11 C19 H19 119.4 . . ?
C24 C20 C1 120.5(5) . . ?
C28 C20 C1 119.5(5) . . ?
C28 C20 C24 119.9(5) . . ?
C25 C21 C13 122.2(5) . . ?
C25 C21 C26 117.9(5) . . ?
C26 C21 C13 119.9(5) . . ?
C6 C22 H22 119.6 . . ?
C7 C22 C6 120.7(5) . . ?
C7 C22 H22 119.6 . . ?
C15 C23 C18 119.3(5) . . ?
C30 C23 C15 119.7(5) . . ?
C30 C23 C18 121.0(5) . . ?
C20 C24 H24 120.1 . . ?
C25 C24 C20 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C21 C25 H25 119.3 . . ?
C24 C25 C21 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C26 C21 121.4(5) . . ?
C28 C26 H26 119.3 . . ?
O2 C27 C14 118.0(5) . . ?
O2 C27 O14 121.7(6) . . ?
O2 C27 O15 121.6(6) . . ?
O14 C27 C14 114.7(6) . . ?
O15 C27 C14 116.9(6) . . ?
C20 C28 H28 120.3 . . ?
C26 C28 C20 119.3(5) . . ?
C26 C28 H28 120.3 . . ?
C33 N3 C35 118.9(8) . . ?
C33 N3 C37 121.3(9) . . ?
C35 N3 C37 119.1(9) . . ?
C6 C29 H29 119.6 . . ?
C31 C29 C6 120.7(5) . . ?
C31 C29 H29 119.6 . . ?
C23 C30 H30 120.3 . . ?
C23 C30 C32 119.3(6) . . ?
C32 C30 H30 120.3 . . ?
C8 C31 H31 119.2 . . ?
C29 C31 C8 121.6(6) . . ?
C29 C31 H31 119.2 . . ?
C14 C32 C30 121.0(6) . . ?
C14 C32 H32 119.5 . . ?
C30 C32 H32 119.5 . . ?
N3 C33 H33 117.4 . . ?
O13 C33 N3 125.2(9) . . ?
O13 C33 H33 117.4 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C34 H34A 109.4 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
C34 N4 H4C 106.6 . . ?
C34 N4 H4D 106.6 . . ?
C34 N4 C36 122.9(19) . . ?
H4C N4 H4D 106.6 . . ?
C36 N4 H4C 106.6 . . ?
C36 N4 H4D 106.6 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36A 109.4 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 O14 H14 109.5 . . ?
C27 O15 H15A 109.5 . . ?
C5 O16 Co1 125.8(7) . . ?
C5 O17 Co1 139.4(8) . . ?
H1WA O1W H1WB 107.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.386 -0.855 -0.010 3681.9 536.8 ?

_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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.424
####################################################################### 
# 
# 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_JNU-202
_database_code_depnum_ccdc_archive 'CCDC 2059814'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2021-01-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C144 H104 Co8 N12 O48), C2 H8 N, H2 O'
_chemical_formula_sum            'C74 H62 Co4 N7 O25'
_chemical_formula_weight         1685.02
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.5687(3)
_cell_length_b                   25.5953(3)
_cell_length_c                   9.06771(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.3041(11)
_cell_angle_gamma                90
_cell_volume                     4735.08(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11205
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      75.9410
_cell_measurement_theta_min      2.7400
_shelx_estimated_absorpt_T_max   0.382
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    5.960
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26223
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.848
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  33.00   0.50    4.50    --    0.00 -82.00-150.00  144
  2  ω    -34.00  20.00   0.50    4.50    --    0.00  82.00 150.00  108
  3  ω    -18.00  36.00   0.50    4.50    --    0.00  38.00  30.00  108
  4  ω     48.00  77.00   0.50    4.50    --    0.00  38.00  30.00   58
  5  ω     22.00 123.00   0.50   27.00    --  102.90 -82.00 -60.00  202
  6  ω     32.00 123.00   0.50   27.00    --  102.90 -82.00-180.00  182
  7  ω     18.00 125.00   0.50   27.00    --  102.90 -38.00  60.00  214
  8  ω     30.00 129.00   0.50   27.00    --  102.90 -57.00 -60.00  198
  9  ω     82.00 176.00   0.50   27.00    --  102.90  77.00  30.00  188
 10  ω     76.00 135.00   0.50   27.00    --  102.90  57.00 120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0182253000
_diffrn_orient_matrix_UB_12      0.0552630000
_diffrn_orient_matrix_UB_13      0.0479567000
_diffrn_orient_matrix_UB_21      -0.0722972000
_diffrn_orient_matrix_UB_22      -0.0167110000
_diffrn_orient_matrix_UB_23      -0.0081257000
_diffrn_orient_matrix_UB_31      0.0117383000
_diffrn_orient_matrix_UB_32      -0.0169891000
_diffrn_orient_matrix_UB_33      0.1643301000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8076
_reflns_number_total             9608
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9608
_refine_ls_number_restraints     852
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.045
_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)+(0.1997P)²+6.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.2947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O7-C35 = C35-O12
 1.22 with sigma of 0.02
 O1AA-C0AA = C0AA-O0AA
 1.22 with sigma of 0.02
 O9-C32 = C32-O10
 1.22 with sigma of 0.02
 N5-C37 \\sim N5-C38
 with sigma of 0.02
 C0AA-C29 \\sim C29-C32
 with sigma of 0.02
3. Restrained planarity
 C1, C5, C6, C8, C12, C18
 with sigma of 0.00001
 C4, C9, C16, C19, C22, C27
 with sigma of 0.00001
 C10, C25, C26, C29, C30, C31
 with sigma of 0.00001
 C13, C14, C15, C17, C20, C21
 with sigma of 0.00001
 C36, O13, N5, C37, C38
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C36 \\sim O13 \\sim N5 \\sim C37 \\sim C38: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C0AA: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Co2 \\sim Co1 \\sim O0AA: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O2AA) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.1
Uanis(Co1) = Uanis(Co2)
5. Rigid body (RIGU) restrains
 C36, O13, N5, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O7, C35, O12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, N4, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Co1, Co2, O0AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: O9(0.5) O10(0.5) C32(0.5) N4(0.5) H4A(0.5) H4B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) O1AA(0.5)
 O0AA(0.5) C0AA(0.5) Co1(0.5) Co2(0.5) O2AA(0.5) H2AA(0.5) H2AB(0.5)
7.a Riding coordinates:
 C33(H33A,H33B,H33C), O2AA(H2AA,H2AB)
7.b Rotating group:
 O8(H8A,H8B)
7.c Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C12(H12), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C35(H35), C36(H36)
7.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co3 Co 0.22980(4) 0.71777(3) 0.39854(8) 0.0451(3) Uani 1 1 d . . . . .
N1 N 0.500000 0.48838(15) 0.750000 0.0249(8) Uani 1 2 d S T P . .
N2 N 0.500000 0.38078(15) 0.750000 0.0251(8) Uani 1 2 d S T P . .
N3 N 0.05524(16) 0.94655(12) -0.1464(3) 0.0312(7) Uani 1 1 d . . . . .
O1 O 0.27462(18) 0.64815(13) 0.3609(4) 0.0515(8) Uani 1 1 d . . . . .
O2 O 0.20073(19) 0.58314(16) 0.3330(5) 0.0666(11) Uani 1 1 d . . . . .
O3 O 0.2777(2) 0.23222(16) 0.2901(4) 0.0689(12) Uani 1 1 d . . . . .
O4 O 0.2220(2) 1.16657(15) 0.1262(5) 0.0698(12) Uani 1 1 d . . . . .
O5 O 0.1815(2) 1.21233(14) -0.0751(4) 0.0666(12) Uani 1 1 d . . . . .
C1 C 0.40057(9) 0.49560(5) 0.58623(6) 0.0266(6) Uani 1 1 d . U . . .
C2 C 0.45257(17) 0.46224(13) 0.6665(4) 0.0262(6) Uani 1 1 d . U . . .
C3 C 0.45542(17) 0.40733(13) 0.6581(4) 0.0259(6) Uani 1 1 d . U . . .
C4 C 0.41170(3) 0.37504(4) 0.5510(2) 0.0289(7) Uani 1 1 d . U . . .
O6 O 0.2813(3) 0.2911(2) 0.1129(4) 0.0817(16) Uani 1 1 d . . . . .
C5 C 0.33520(11) 0.48051(6) 0.56199(8) 0.0345(7) Uani 1 1 d . U . . .
H5 H 0.322596 0.447893 0.593551 0.041 Uiso 1 1 calc R . . . .
C6 C 0.41844(11) 0.54506(6) 0.53756(8) 0.0293(7) Uani 1 1 d . U . . .
H6 H 0.462104 0.555418 0.553411 0.035 Uiso 1 1 calc R . . . .
C7 C 0.02999(19) 0.99228(14) -0.2021(4) 0.0315(7) Uani 1 1 d . U . . .
O7 O 0.1473(3) 0.6749(2) 0.4581(6) 0.0893(17) Uani 1 1 d D U . . .
C8 C 0.30691(19) 0.56317(12) 0.44269(19) 0.0370(8) Uani 1 1 d . U . . .
C9 C 0.40204(4) 0.38702(4) 0.4004(2) 0.0338(7) Uani 1 1 d . U . . .
H9 H 0.421364 0.416709 0.365962 0.041 Uiso 1 1 calc R . . . .
C10 C 0.0515(2) 0.85362(4) -0.11488(7) 0.0362(8) Uani 1 1 d . U . . .
C11 C 0.02654(19) 0.90179(14) -0.1925(4) 0.0330(8) Uani 1 1 d . U . . .
C12 C 0.37185(17) 0.57847(11) 0.46639(18) 0.0332(7) Uani 1 1 d . U . . .
H12 H 0.384136 0.611142 0.434556 0.040 Uiso 1 1 calc R . . . .
C13 C 0.14781(5) 1.12481(7) -0.05380(19) 0.0394(8) Uani 1 1 d . U . . .
C14 C 0.10465(4) 1.03947(5) -0.01052(14) 0.0349(8) Uani 1 1 d . U . . .
H14 H 0.101801 1.011071 0.052316 0.042 Uiso 1 1 calc R . . . .
C15 C 0.07020(3) 1.03872(5) -0.15352(13) 0.0327(7) Uani 1 1 d . U . . .
C16 C 0.33455(5) 0.31040(6) 0.3516(3) 0.0376(8) Uani 1 1 d . U . . .
C17 C 0.14298(6) 1.08196(8) 0.0388(2) 0.0394(8) Uani 1 1 d . U . . .
H17 H 0.165643 1.081897 0.134307 0.047 Uiso 1 1 calc R . . . .
C18 C 0.28873(18) 0.51446(12) 0.49025(18) 0.0393(8) Uani 1 1 d . U . . .
H18 H 0.244973 0.504369 0.474003 0.047 Uiso 1 1 calc R . . . .
C19 C 0.36384(5) 0.35506(7) 0.3015(3) 0.0382(8) Uani 1 1 d . U . . .
H19 H 0.357648 0.363397 0.200829 0.046 Uiso 1 1 calc R . . . .
C20 C 0.11389(6) 1.12453(8) -0.1959(2) 0.0398(8) Uani 1 1 d . U . . .
H20 H 0.116893 1.153025 -0.258278 0.048 Uiso 1 1 calc R . . . .
C21 C 0.07523(6) 1.08175(8) -0.2458(2) 0.0371(8) Uani 1 1 d . U . . .
H21 H 0.052620 1.081911 -0.341327 0.045 Uiso 1 1 calc R . . . .
O8 O 0.3093(3) 0.75681(18) 0.3321(6) 0.0832(14) Uani 1 1 d . . . . .
H8A H 0.355860 0.751301 0.364766 0.125 Uiso 1 1 d GR . . . .
H8B H 0.309840 0.785089 0.259750 0.125 Uiso 1 1 d GR . . . .
C22 C 0.38251(6) 0.33047(6) 0.6013(3) 0.0381(8) Uani 1 1 d . U . . .
H22 H 0.388719 0.322154 0.701992 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2567(2) 0.60120(18) 0.3726(5) 0.0440(9) Uani 1 1 d . U . . .
C24 C 0.2949(3) 0.27633(19) 0.2403(5) 0.0468(10) Uani 1 1 d . U . . .
C25 C 0.1180(2) 0.84185(5) -0.09431(9) 0.0486(10) Uani 1 1 d . U . . .
H25 H 0.147554 0.863364 -0.134958 0.058 Uiso 1 1 calc R . . . .
C26 C 0.0083(2) 0.82132(5) -0.05387(9) 0.0464(10) Uani 1 1 d . U . . .
H26 H -0.036245 0.829029 -0.067324 0.056 Uiso 1 1 calc R . . . .
C27 C 0.34401(6) 0.29829(7) 0.5014(3) 0.0438(9) Uani 1 1 d . U . . .
H27 H 0.324635 0.268577 0.535639 0.053 Uiso 1 1 calc R . . . .
C28 C 0.1867(2) 1.17208(17) 0.0025(5) 0.0455(9) Uani 1 1 d . U . . .
O9 O 0.1670(4) 0.7043(3) 0.1802(9) 0.0411(16) Uani 0.5 1 d D . . A 1
C29 C 0.0963(3) 0.76555(11) 0.0481(2) 0.0555(11) Uani 1 1 d D U . . .
C30 C 0.0306(3) 0.77736(10) 0.0275(2) 0.0540(11) Uani 1 1 d . U . . .
H30 H 0.000928 0.755914 0.068007 0.065 Uiso 1 1 calc R . . . .
C31 C 0.1405(3) 0.79774(11) -0.0127(2) 0.0580(11) Uani 1 1 d . U . . .
H31 H 0.185031 0.789878 0.001056 0.070 Uiso 1 1 calc R . . . .
O10 O 0.0647(4) 0.6865(3) 0.1737(14) 0.064(3) Uani 0.5 1 d D . . A 1
C32 C 0.1087(6) 0.7160(5) 0.1418(15) 0.058(2) Uani 0.5 1 d D U . A 1
N4 N 0.2679(6) 0.9184(5) 0.0940(18) 0.103(3) Uani 0.5 1 d . U . . .
H4A H 0.301609 0.928192 0.048071 0.124 Uiso 0.5 1 calc R . . . .
H4B H 0.233041 0.914109 0.026128 0.124 Uiso 0.5 1 calc R . . . .
C33 C 0.2848(7) 0.8644(6) 0.184(2) 0.089(3) Uani 0.5 1 d . U . . .
H33A H 0.318369 0.845514 0.141900 0.133 Uiso 0.5 1 d R . . . .
H33B H 0.245969 0.843364 0.178370 0.133 Uiso 0.5 1 d R . . . .
H33C H 0.299659 0.872733 0.285570 0.133 Uiso 0.5 1 d R . . . .
C34 C 0.2538(8) 0.9595(7) 0.207(2) 0.102(3) Uani 0.5 1 d . U . . .
H34A H 0.211160 0.974164 0.178623 0.153 Uiso 0.5 1 calc GR . . . .
H34B H 0.286247 0.986606 0.210976 0.153 Uiso 0.5 1 calc GR . . . .
H34C H 0.255295 0.943587 0.303508 0.153 Uiso 0.5 1 calc GR . . . .
O12 O 0.0794(3) 0.6726(4) 0.6244(8) 0.135(3) Uani 1 1 d D U . . .
C35 C 0.1219(5) 0.6879(4) 0.5672(11) 0.119(3) Uani 1 1 d D U . . .
H35 H 0.141856 0.717090 0.614567 0.143 Uiso 1 1 calc R . . . .
C36 C 0.1585(5) 0.5949(4) -0.0243(12) 0.1088(18) Uani 1 1 d . U . . .
H36 H 0.194532 0.615842 0.007561 0.131 Uiso 1 1 calc R . . . .
O13 O 0.1108(4) 0.5884(3) 0.0599(9) 0.1177(19) Uani 1 1 d . U . . .
N5 N 0.1534(4) 0.5699(3) -0.1603(10) 0.1107(18) Uani 1 1 d D U . . .
C37 C 0.2066(6) 0.5814(4) -0.2507(13) 0.127(2) Uani 1 1 d D U . . .
H37A H 0.192604 0.608244 -0.321531 0.190 Uiso 1 1 calc GR . . . .
H37B H 0.216974 0.550318 -0.302340 0.190 Uiso 1 1 calc GR . . . .
H37C H 0.244702 0.592939 -0.186995 0.190 Uiso 1 1 calc GR . . . .
C38 C 0.1006(7) 0.5343(5) -0.2120(16) 0.150(3) Uani 1 1 d D U . . .
H38A H 0.111647 0.499831 -0.175624 0.226 Uiso 1 1 calc GR . . . .
H38B H 0.094285 0.533964 -0.318763 0.226 Uiso 1 1 calc GR . . . .
H38C H 0.061045 0.545648 -0.176006 0.226 Uiso 1 1 calc GR . . . .
O1AA O 0.1949(5) 0.7254(4) 0.1824(9) 0.055(2) Uani 0.5 1 d D . . A 2
O0AA O 0.0993(7) 0.6861(5) 0.1465(17) 0.091(4) Uani 0.5 1 d D U . A 2
C0AA C 0.1357(6) 0.7231(4) 0.1348(17) 0.062(2) Uani 0.5 1 d D U . A 2
Co1 Co 0.1165(2) 0.6250(4) 0.2669(17) 0.0740(9) Uani 0.5 1 d . U . A 1
Co2 Co 0.1324(2) 0.6276(4) 0.2629(17) 0.0740(9) Uani 0.5 1 d . U . A 2
O2AA O 0.0559(4) 0.5878(5) 0.360(2) 0.167(8) Uani 0.5 1 d . U . A -1
H2AA H 0.049878 0.620287 0.371904 0.251 Uiso 0.5 1 d R . . A -1
H2AB H 0.022768 0.577917 0.301104 0.251 Uiso 0.5 1 d R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co3 O1 2.055(3) . ?
Co3 O5 2.075(3) 4_576 ?
Co3 O6 2.105(3) 4_566 ?
Co3 O7 2.147(6) . ?
Co3 O8 2.071(5) . ?
Co3 O9 2.249(8) . ?
Co3 O1AA 2.009(8) . ?
N1 C2 1.336(4) 2_656 ?
N1 C2 1.336(4) . ?
N2 C3 1.343(4) . ?
N2 C3 1.343(4) 2_656 ?
N3 C7 1.352(5) . ?
N3 C11 1.331(5) . ?
O1 C23 1.265(6) . ?
O2 C23 1.250(6) . ?
O2 Co1 2.061(9) . ?
O2 Co2 1.857(9) . ?
O3 C24 1.282(6) . ?
O4 C28 1.264(6) . ?
O5 C28 1.245(6) . ?
C1 C2 1.485(4) . ?
C1 C5 1.389(3) . ?
C1 C6 1.405(2) . ?
C2 C3 1.409(5) . ?
C3 C4 1.488(3) . ?
C4 C9 1.388(3) . ?
C4 C22 1.393(2) . ?
O6 C24 1.214(6) . ?
C5 C18 1.391(3) . ?
C6 C12 1.382(3) . ?
C7 C7 1.416(7) 2_554 ?
C7 C15 1.483(4) . ?
O7 C35 1.222(8) . ?
O7 Co1 2.181(16) . ?
O7 Co2 2.134(17) . ?
C8 C12 1.382(5) . ?
C8 C18 1.386(5) . ?
C8 C23 1.500(5) . ?
C9 C19 1.383(2) . ?
C10 C11 1.479(4) . ?
C10 C25 1.391(6) . ?
C10 C26 1.379(5) . ?
C11 C11 1.411(7) 2_554 ?
C13 C17 1.392(3) . ?
C13 C20 1.385(2) . ?
C13 C28 1.504(4) . ?
C14 C15 1.3965(16) . ?
C14 C17 1.384(2) . ?
C15 C21 1.395(3) . ?
C16 C19 1.395(3) . ?
C16 C24 1.495(4) . ?
C16 C27 1.383(4) . ?
C20 C21 1.395(3) . ?
C22 C27 1.394(3) . ?
C25 C31 1.396(3) . ?
C26 C30 1.391(3) . ?
O9 C32 1.244(12) . ?
C29 C30 1.375(8) . ?
C29 C31 1.392(7) . ?
C29 C32 1.530(11) . ?
C29 C0AA 1.515(11) . ?
O10 C32 1.240(13) . ?
O10 Co1 2.023(11) . ?
N4 C33 1.62(2) . ?
N4 C34 1.52(3) . ?
O12 C35 1.142(9) . ?
C36 O13 1.328(13) . ?
C36 N5 1.382(13) . ?
O13 Co1 2.087(18) . ?
O13 Co2 2.094(17) . ?
N5 C37 1.477(13) . ?
N5 C38 1.448(12) . ?
O1AA C0AA 1.240(13) . ?
O0AA C0AA 1.220(14) . ?
O0AA Co2 1.907(14) . ?
Co1 O2AA 1.857(12) . ?

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 Co3 O5 176.76(15) . 4_576 ?
O1 Co3 O6 82.87(15) . 4_566 ?
O1 Co3 O7 89.11(16) . . ?
O1 Co3 O8 89.00(17) . . ?
O1 Co3 O9 86.5(2) . . ?
O5 Co3 O6 100.34(15) 4_576 4_566 ?
O5 Co3 O7 90.33(18) 4_576 . ?
O5 Co3 O9 90.2(2) 4_576 . ?
O6 Co3 O7 91.9(2) 4_566 . ?
O6 Co3 O9 164.1(3) 4_566 . ?
O7 Co3 O9 76.1(3) . . ?
O8 Co3 O5 91.4(2) . 4_576 ?
O8 Co3 O6 89.9(2) . 4_566 ?
O8 Co3 O7 177.22(19) . . ?
O8 Co3 O9 101.8(3) . . ?
O1AA Co3 O1 92.0(3) . . ?
O1AA Co3 O7 95.7(4) . . ?
O1AA Co3 O8 82.4(4) . . ?
C2 N1 C2 119.9(4) 2_656 . ?
C3 N2 C3 119.2(4) . 2_656 ?
C11 N3 C7 119.6(3) . . ?
C23 O1 Co3 131.9(3) . . ?
C23 O2 Co1 126.9(4) . . ?
C23 O2 Co2 120.1(4) . . ?
C28 O5 Co3 140.4(4) . 4_575 ?
C5 C1 C2 122.68(17) . . ?
C5 C1 C6 119.17(13) . . ?
C6 C1 C2 118.12(19) . . ?
N1 C2 C1 114.7(3) . . ?
N1 C2 C3 119.9(3) . . ?
C3 C2 C1 125.4(3) . . ?
N2 C3 C2 120.1(3) . . ?
N2 C3 C4 115.6(3) . . ?
C2 C3 C4 124.3(3) . . ?
C9 C4 C3 121.23(16) . . ?
C9 C4 C22 119.30(14) . . ?
C22 C4 C3 119.4(2) . . ?
C24 O6 Co3 150.8(3) . 4_565 ?
C1 C5 C18 119.6(2) . . ?
C12 C6 C1 120.7(2) . . ?
N3 C7 C7 119.5(2) . 2_554 ?
N3 C7 C15 114.2(3) . . ?
C7 C7 C15 126.29(14) 2_554 . ?
Co3 O7 Co1 104.9(3) . . ?
C35 O7 Co3 119.8(7) . . ?
C35 O7 Co1 133.9(8) . . ?
C35 O7 Co2 142.7(8) . . ?
Co2 O7 Co3 96.7(3) . . ?
C12 C8 C18 120.0(3) . . ?
C12 C8 C23 118.8(3) . . ?
C18 C8 C23 121.1(4) . . ?
C19 C9 C4 120.40(15) . . ?
C25 C10 C11 121.3(3) . . ?
C26 C10 C11 119.3(4) . . ?
C26 C10 C25 119.3(2) . . ?
N3 C11 C10 117.1(3) . . ?
N3 C11 C11 120.2(2) . 2_554 ?
C11 C11 C10 122.73(18) 2_554 . ?
C6 C12 C8 119.8(3) . . ?
C17 C13 C28 120.3(2) . . ?
C20 C13 C17 119.38(15) . . ?
C20 C13 C28 120.2(2) . . ?
C17 C14 C15 120.79(15) . . ?
C14 C15 C7 119.00(17) . . ?
C21 C15 C7 122.42(17) . . ?
C21 C15 C14 118.57(12) . . ?
C19 C16 C24 118.7(3) . . ?
C27 C16 C19 119.41(17) . . ?
C27 C16 C24 121.9(2) . . ?
C14 C17 C13 120.38(15) . . ?
C8 C18 C5 120.7(3) . . ?
C9 C19 C16 120.4(2) . . ?
C13 C20 C21 120.3(2) . . ?
C20 C21 C15 120.55(16) . . ?
C4 C22 C27 120.2(2) . . ?
O1 C23 C8 117.4(4) . . ?
O2 C23 O1 126.5(4) . . ?
O2 C23 C8 116.2(4) . . ?
O3 C24 C16 115.3(4) . . ?
O6 C24 O3 124.7(4) . . ?
O6 C24 C16 120.0(4) . . ?
C10 C25 C31 120.0(4) . . ?
C10 C26 C30 120.8(4) . . ?
C16 C27 C22 120.22(19) . . ?
O4 C28 C13 115.6(4) . . ?
O5 C28 O4 126.4(4) . . ?
O5 C28 C13 118.0(4) . . ?
C32 O9 Co3 129.4(9) . . ?
C30 C29 C31 119.8(3) . . ?
C30 C29 C32 110.4(6) . . ?
C30 C29 C0AA 132.9(7) . . ?
C31 C29 C32 129.8(6) . . ?
C31 C29 C0AA 107.3(7) . . ?
C29 C30 C26 120.1(4) . . ?
C29 C31 C25 120.0(5) . . ?
C32 O10 Co1 102.1(7) . . ?
O9 C32 C29 116.2(10) . . ?
O10 C32 O9 119.6(10) . . ?
O10 C32 C29 124.1(9) . . ?
C34 N4 C33 107.4(13) . . ?
O12 C35 O7 134.8(13) . . ?
O13 C36 N5 118.5(10) . . ?
C36 O13 Co1 120.0(7) . . ?
C36 O13 Co2 110.9(6) . . ?
C36 N5 C37 115.2(9) . . ?
C36 N5 C38 123.3(11) . . ?
C38 N5 C37 121.5(11) . . ?
C0AA O1AA Co3 123.3(10) . . ?
C0AA O0AA Co2 118.5(9) . . ?
O1AA C0AA C29 125.7(10) . . ?
O0AA C0AA C29 108.0(10) . . ?
O0AA C0AA O1AA 126.3(12) . . ?
O2 Co1 O7 85.7(4) . . ?
O2 Co1 O13 88.7(5) . . ?
O10 Co1 O2 154.8(5) . . ?
O10 Co1 O7 87.8(6) . . ?
O10 Co1 O13 90.4(7) . . ?
O13 Co1 O7 162.7(5) . . ?
O2AA Co1 O2 100.8(6) . . ?
O2AA Co1 O7 94.7(9) . . ?
O2AA Co1 O10 104.0(5) . . ?
O2AA Co1 O13 102.4(9) . . ?
O2 Co2 O7 92.4(6) . . ?
O2 Co2 O13 94.3(6) . . ?
O2 Co2 O0AA 150.7(7) . . ?
O13 Co2 O7 173.2(6) . . ?
O0AA Co2 O7 91.0(7) . . ?
O0AA Co2 O13 82.4(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 -0.348 1094.6 230.5 ?

_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 2.445
_oxdiff_exptl_absorpt_empirical_full_min 0.364
####################################################################### 
# 
# 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_JNU-200'
_database_code_depnum_ccdc_archive 'CCDC 2059811'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2021-01-30 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C192 H132 Co24 N12 O84), 2.58(I2)'
_chemical_formula_sum            'C96 H66 Co12 I5.15 N6 O42'
_chemical_formula_weight         3336.17
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co C H O N I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   15.3340(3)
_cell_length_b                   15.3340(3)
_cell_length_c                   32.2756(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6572.3(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100.01(18)
_cell_measurement_theta_max      75.9740
_cell_measurement_theta_min      3.2830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3234
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24941
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.970
_diffrn_reflns_theta_min         4.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -33.00   0.50    3.71    --   -0.90 -34.00-133.00   50
  2  ω      3.00  37.00   0.50    3.71    --    0.90  34.00  24.00   68
  3  ω     57.00  89.00   0.50   20.00    --  105.10 -34.00-133.00   64
  4  ω    129.00 155.00   0.50   20.00    --  105.10  34.00  24.00   52
  5  ω    -38.00  21.00   0.50    3.71    --   -0.90 -82.00-150.00  118
  6  ω    -26.00  20.00   0.50    3.71    --    0.90  82.00 -90.00   92
  7  ω     76.00 190.00   0.50   20.00    --  105.10  77.00 120.00  228
  8  ω     98.00 123.00   0.50   20.00    --  105.10 -77.00  30.00   50
  9  ω     76.00 194.00   0.50   20.00    --  105.10  77.00-120.00  236
 10  ω     21.00 126.00   0.50   20.00    --  105.10 -38.00  60.00  210
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0776721000
_diffrn_orient_matrix_UB_12      -0.1087544000
_diffrn_orient_matrix_UB_13      0.0122942000
_diffrn_orient_matrix_UB_21      -0.0854230000
_diffrn_orient_matrix_UB_22      0.0152518000
_diffrn_orient_matrix_UB_23      -0.0169763000
_diffrn_orient_matrix_UB_31      0.0115056000
_diffrn_orient_matrix_UB_32      -0.0372595000
_diffrn_orient_matrix_UB_33      -0.0428612000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.893
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                3859
_reflns_number_total             4282
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.626
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 
;
 Flack x determined using 1339 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.1302
_refine_ls_restrained_S_all      1.104
_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)+(0.1800P)²+66.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3263
_refine_ls_wR_factor_ref         0.3352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B} of O8
 At 1.5 times of:
  {H6A,H6B} of O6
2. Rigid bond restraints
 I3, I4, I7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
I3 \\sim I4 \\sim I7: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(I4) \\sim Ueq, Uanis(I3) \\sim Ueq, Uanis(I7) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.1
Uanis(I5) \\sim Ueq, Uanis(I6) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.08
Uanis(I5) = Uanis(I6)
4. Rigid body (RIGU) restrains
 I4, I3, I7
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 I6, I5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: I1(0.2) I2(0.16667) I3(0.08333) I4(0.08333) I5(0.111) I6(0.111)
 I7(0.0833)
6.a Rotating group:
 O6(H6A,H6B)
6.b Secondary CH2 refined with riding coordinates:
 O8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C10(H10), C12(H12), C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74965(14) 0.87563(19) 0.50241(5) 0.0259(5) Uani 1 1 d . . . . .
I1 I 0.666667 0.333333 0.7050(2) 0.0964(17) Uani 0.6 3 d S T P A 2
I2 I 0.666667 0.333333 0.60270(16) 0.0778(13) Uani 0.5 3 d S T P B 2
Co2 Co 1.000000 1.000000 0.54025(16) 0.0555(12) Uani 1 3 d S T P . .
Co3 Co 0.000000 0.000000 0.7003(3) 0.0820(19) Uani 1 3 d S T P . .
O1 O 0.2116(7) 0.2061(7) 0.5417(2) 0.0268(19) Uani 1 1 d . . . . .
O2 O 0.7094(8) 0.7940(8) 0.5551(3) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.8920(8) 0.8920(8) 0.500000 0.025(3) Uani 1 2 d S T P . .
O4 O 0.1149(8) 0.0886(8) 0.5856(3) 0.040(2) Uani 1 1 d . . . . .
N1 N 0.3902(17) 0.3648(14) 0.750000 0.045(5) Uani 1 2 d S T P . .
O5 O 0.7695(8) 0.6884(8) 0.5447(3) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.6020(9) 0.8592(13) 0.5056(4) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.572691 0.880946 0.527405 0.082 Uiso 1 1 d GR . . . .
H6B H 0.547680 0.828443 0.485135 0.082 Uiso 1 1 d GR . . . .
I3 I 0.666667 0.333333 0.3323(11) 0.120(3) Uani 0.25 3 d S TU P C 1
N2 N 0.5585(14) 0.5572(13) 0.750000 0.038(4) Uani 1 2 d S T P . .
C1 C 0.1889(11) 0.1691(10) 0.5785(4) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.4336(11) 0.4132(12) 0.7139(4) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.5197(10) 0.5117(10) 0.7145(4) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.3563(12) 0.3980(13) 0.6435(4) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.381700 0.467176 0.643554 0.050 Uiso 1 1 calc R . . . .
C5 C 0.7210(10) 0.7216(10) 0.5648(4) 0.031(3) Uani 1 1 d . . . . .
C6 C 0.2787(11) 0.1913(11) 0.6451(4) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.252778 0.121982 0.645664 0.043 Uiso 1 1 calc R . . . .
C1AA C 0.2583(11) 0.2346(11) 0.6121(4) 0.032(3) Uani 1 1 d . . . . .
C0AA C 0.3761(12) 0.3521(11) 0.6766(4) 0.040(4) Uani 1 1 d . . . . .
C9 C 0.2988(13) 0.3403(11) 0.6104(4) 0.035(3) Uani 1 1 d . . . . .
H9 H 0.286959 0.370145 0.587653 0.042 Uiso 1 1 calc R . . . .
C10 C 0.3366(12) 0.2494(11) 0.6768(5) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.349823 0.219279 0.699130 0.049 Uiso 1 1 calc R . . . .
C11 C 0.5676(13) 0.5624(12) 0.6755(4) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.5820(18) 0.6574(12) 0.6672(5) 0.061(6) Uani 1 1 d . . . . .
H12 H 0.555210 0.686743 0.684442 0.073 Uiso 1 1 calc R . . . .
O7 O 0.0382(17) 0.1259(15) 0.6693(5) 0.086(5) Uani 1 1 d . . . . .
C13 C 0.6714(10) 0.6677(11) 0.6037(4) 0.034(3) Uani 1 1 d . . . . .
C14 C 0.6382(15) 0.7077(13) 0.6321(5) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.653678 0.774052 0.628221 0.064 Uiso 1 1 calc R . . . .
O8 O -0.069(4) 0.056(3) 0.750000 0.133(13) Uani 1 2 d S T P . .
H8A H -0.142000 0.020900 0.750000 0.159 Uiso 1 2 calc RS T P . .
H8B H -0.041312 0.128637 0.750000 0.159 Uiso 1 2 calc RS T P . .
C15 C 0.6587(12) 0.5737(13) 0.6127(4) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.686115 0.545436 0.595185 0.051 Uiso 1 1 calc R . . . .
C16 C 0.6045(17) 0.5209(14) 0.6480(5) 0.060(5) Uani 1 1 d . . . . .
H16 H 0.593514 0.456328 0.652820 0.072 Uiso 1 1 calc R . . . .
Co4 Co 0.000000 0.000000 0.6267(2) 0.0673(15) Uani 1 3 d S T P . .
I4 I 0.666667 0.333333 0.2916(10) 0.138(4) Uani 0.25 3 d S TU P C 1
I5 I 0.666667 0.333333 0.5368(16) 0.286(16) Uani 0.333 3 d S TU P D 3
I6 I 0.666667 0.333333 0.4644(16) 0.286(16) Uani 0.333 3 d S TU P D 3
I7 I 0.666667 0.333333 0.3683(9) 0.119(3) Uani 0.2499 3 d S TU P C 1
I8 I 0.520(3) 0.520(3) 0.500000 0.09(3) Uani 0.039(12) 2 d S T P . .


_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 2.163(9) 2_665 ?
Co1 O1 2.148(8) 9_666 ?
Co1 O2 2.017(10) . ?
Co1 O3 2.070(8) . ?
Co1 O5 2.078(10) 7_556 ?
Co1 O6 2.152(12) . ?
I1 I1 2.907(14) 4_556 ?
Co2 Co2 2.598(10) 7_556 ?
Co2 O3 2.105(11) 2_765 ?
Co2 O3 2.105(11) 3_675 ?
Co2 O3 2.105(11) . ?
Co2 O4 2.168(10) 1_665 ?
Co2 O4 2.168(10) 3_665 ?
Co2 O4 2.168(10) 2_665 ?
Co2 Co4 2.790(9) 1_665 ?
Co3 O7 1.985(19) 2 ?
Co3 O7 1.985(18) 3 ?
Co3 O7 1.985(19) . ?
Co3 O8 2.31(2) 3 ?
Co3 O8 2.31(2) . ?
Co3 O8 2.31(2) 2 ?
Co3 Co4 2.375(11) . ?
O1 C1 1.288(15) . ?
O2 C5 1.250(18) . ?
O4 C1 1.210(19) . ?
O4 Co4 2.078(11) . ?
N1 C2 1.362(16) 4_556 ?
N1 C2 1.362(16) . ?
O5 C5 1.267(18) . ?
I3 I4 1.32(3) . ?
I3 I7 1.16(3) . ?
N2 C3 1.320(15) 4_556 ?
N2 C3 1.320(15) . ?
C1 C1AA 1.499(19) . ?
C2 C3 1.424(18) . ?
C2 C0AA 1.511(16) . ?
C3 C11 1.469(17) . ?
C4 C0AA 1.39(2) . ?
C4 C9 1.39(2) . ?
C5 C13 1.488(17) . ?
C6 C1AA 1.369(19) . ?
C6 C10 1.358(19) . ?
C1AA C9 1.42(2) . ?
C0AA C10 1.38(2) . ?
C11 C12 1.39(2) . ?
C11 C16 1.37(2) . ?
C12 C14 1.40(2) . ?
O7 Co4 2.197(18) . ?
C13 C14 1.34(2) . ?
C13 C15 1.39(2) . ?
C15 C16 1.405(19) . ?
I4 I4 2.68(7) 4 ?
I4 I7 2.47(4) . ?
I5 I6 2.34(7) . ?

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 O1 77.3(4) 9_666 2_665 ?
O1 Co1 O6 87.7(5) 9_666 . ?
O2 Co1 O1 162.5(4) . 9_666 ?
O2 Co1 O1 86.3(4) . 2_665 ?
O2 Co1 O3 94.8(4) . . ?
O2 Co1 O5 104.7(4) . 7_556 ?
O2 Co1 O6 84.8(5) . . ?
O3 Co1 O1 94.8(4) . 2_665 ?
O3 Co1 O1 92.6(3) . 9_666 ?
O3 Co1 O5 95.9(4) . 7_556 ?
O3 Co1 O6 179.4(4) . . ?
O5 Co1 O1 90.3(4) 7_556 9_666 ?
O5 Co1 O1 163.9(4) 7_556 2_665 ?
O5 Co1 O6 84.6(5) 7_556 . ?
O6 Co1 O1 84.7(5) . 2_665 ?
Co2 Co2 Co4 180.0 7_556 1_665 ?
O3 Co2 Co2 51.9(2) . 7_556 ?
O3 Co2 Co2 51.9(2) 2_765 7_556 ?
O3 Co2 Co2 51.9(2) 3_675 7_556 ?
O3 Co2 O3 85.9(4) 2_765 . ?
O3 Co2 O3 85.9(4) 3_675 2_765 ?
O3 Co2 O3 85.9(4) 3_675 . ?
O3 Co2 O4 91.3(3) 2_765 1_665 ?
O3 Co2 O4 104.1(4) . 2_665 ?
O3 Co2 O4 104.1(3) 2_765 3_665 ?
O3 Co2 O4 169.4(3) . 1_665 ?
O3 Co2 O4 104.1(3) 3_675 1_665 ?
O3 Co2 O4 91.3(3) 3_675 2_665 ?
O3 Co2 O4 91.3(3) . 3_665 ?
O3 Co2 O4 169.4(4) 2_765 2_665 ?
O3 Co2 O4 169.4(3) 3_675 3_665 ?
O3 Co2 Co4 128.1(2) . 1_665 ?
O3 Co2 Co4 128.1(2) 2_765 1_665 ?
O3 Co2 Co4 128.1(2) 3_675 1_665 ?
O4 Co2 Co2 132.5(3) 1_665 7_556 ?
O4 Co2 Co2 132.5(3) 3_665 7_556 ?
O4 Co2 Co2 132.5(3) 2_665 7_556 ?
O4 Co2 O4 79.4(4) 1_665 2_665 ?
O4 Co2 O4 79.4(4) 3_665 1_665 ?
O4 Co2 O4 79.4(4) 3_665 2_665 ?
O4 Co2 Co4 47.5(3) 2_665 1_665 ?
O4 Co2 Co4 47.5(3) 3_665 1_665 ?
O4 Co2 Co4 47.5(3) 1_665 1_665 ?
O7 Co3 O7 96.8(7) 3 . ?
O7 Co3 O7 96.8(7) 2 3 ?
O7 Co3 O7 96.8(7) 2 . ?
O7 Co3 O8 87.4(10) 3 3 ?
O7 Co3 O8 164.4(12) . 2 ?
O7 Co3 O8 164.4(12) 3 . ?
O7 Co3 O8 97.6(14) . 3 ?
O7 Co3 O8 87.4(10) . . ?
O7 Co3 O8 87.4(10) 2 2 ?
O7 Co3 O8 164.4(12) 2 3 ?
O7 Co3 O8 97.6(14) 3 2 ?
O7 Co3 O8 97.6(15) 2 . ?
O7 Co3 Co4 59.7(5) 2 . ?
O7 Co3 Co4 59.7(5) . . ?
O7 Co3 Co4 59.7(5) 3 . ?
O8 Co3 O8 77.2(8) 3 2 ?
O8 Co3 O8 77.2(8) 3 . ?
O8 Co3 O8 77.2(8) 2 . ?
O8 Co3 Co4 133.9(5) 2 . ?
O8 Co3 Co4 133.9(5) 3 . ?
O8 Co3 Co4 133.9(5) . . ?
Co1 O1 Co1 100.2(3) 9_656 3_565 ?
C1 O1 Co1 116.8(8) . 9_656 ?
C1 O1 Co1 127.3(9) . 3_565 ?
C5 O2 Co1 128.9(9) . . ?
Co1 O3 Co1 108.0(6) . 7_556 ?
Co1 O3 Co2 116.05(14) . . ?
Co1 O3 Co2 119.05(14) . 7_556 ?
Co1 O3 Co2 116.05(14) 7_556 7_556 ?
Co1 O3 Co2 119.05(14) 7_556 . ?
Co2 O3 Co2 76.2(5) . 7_556 ?
C1 O4 Co2 124.5(8) . 1_445 ?
C1 O4 Co4 147.6(9) . . ?
Co4 O4 Co2 82.1(4) . 1_445 ?
C2 N1 C2 117.4(17) . 4_556 ?
C5 O5 Co1 132.6(9) . 7_556 ?
I7 I3 I4 180.000(11) . . ?
C3 N2 C3 120.7(17) . 4_556 ?
O1 C1 C1AA 115.4(12) . . ?
O4 C1 O1 122.2(12) . . ?
O4 C1 C1AA 122.4(11) . . ?
N1 C2 C3 120.6(12) . . ?
N1 C2 C0AA 111.6(12) . . ?
C3 C2 C0AA 127.7(11) . . ?
N2 C3 C2 120.3(12) . . ?
N2 C3 C11 119.4(13) . . ?
C2 C3 C11 120.3(12) . . ?
C9 C4 C0AA 119.9(15) . . ?
O2 C5 O5 127.0(12) . . ?
O2 C5 C13 116.4(12) . . ?
O5 C5 C13 116.7(12) . . ?
C10 C6 C1AA 120.1(14) . . ?
C6 C1AA C1 119.7(13) . . ?
C6 C1AA C9 120.6(13) . . ?
C9 C1AA C1 119.7(12) . . ?
C4 C0AA C2 120.4(14) . . ?
C10 C0AA C2 119.4(14) . . ?
C10 C0AA C4 120.0(13) . . ?
C4 C9 C1AA 118.4(13) . . ?
C6 C10 C0AA 121.0(15) . . ?
C12 C11 C3 119.7(13) . . ?
C16 C11 C3 121.5(14) . . ?
C16 C11 C12 118.6(14) . . ?
C11 C12 C14 117.8(17) . . ?
Co3 O7 Co4 69.0(6) . . ?
C14 C13 C5 122.1(14) . . ?
C14 C13 C15 116.6(13) . . ?
C15 C13 C5 121.3(13) . . ?
C13 C14 C12 124.9(17) . . ?
Co3 O8 Co3 87.9(10) . 4_556 ?
C13 C15 C16 120.2(16) . . ?
C11 C16 C15 121.4(17) . . ?
Co3 Co4 Co2 180.0 . 1_445 ?
O4 Co4 Co2 50.3(3) 3 1_445 ?
O4 Co4 Co2 50.3(3) . 1_445 ?
O4 Co4 Co2 50.3(3) 2 1_445 ?
O4 Co4 Co3 129.7(3) . . ?
O4 Co4 Co3 129.7(3) 2 . ?
O4 Co4 Co3 129.7(3) 3 . ?
O4 Co4 O4 83.6(4) 3 2 ?
O4 Co4 O4 83.6(4) 3 . ?
O4 Co4 O4 83.6(4) . 2 ?
O4 Co4 O7 176.3(7) 3 . ?
O4 Co4 O7 98.1(6) . 3 ?
O4 Co4 O7 176.3(7) 2 3 ?
O4 Co4 O7 93.4(6) . . ?
O4 Co4 O7 98.1(6) 3 2 ?
O4 Co4 O7 98.1(5) 2 . ?
O4 Co4 O7 93.4(6) 2 2 ?
O4 Co4 O7 93.4(6) 3 3 ?
O4 Co4 O7 176.3(7) . 2 ?
O7 Co4 Co2 128.7(5) 2 1_445 ?
O7 Co4 Co2 128.7(5) 3 1_445 ?
O7 Co4 Co2 128.7(5) . 1_445 ?
O7 Co4 Co3 51.3(5) 3 . ?
O7 Co4 Co3 51.3(5) 2 . ?
O7 Co4 Co3 51.3(5) . . ?
O7 Co4 O7 85.0(7) . 3 ?
O7 Co4 O7 85.0(7) 3 2 ?
O7 Co4 O7 85.0(7) . 2 ?
I3 I4 I4 180.0 . 4 ?
I3 I4 I7 0.000(6) . . ?
I7 I4 I4 180.0 . 4 ?
I3 I7 I4 0.000(7) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.081 0.230 0.250 94.6 14.2 ?
2 0.081 0.310 0.750 94.6 10.7 ?
3 0.000 0.503 0.000 87.7 43.7 ?
4 0.000 0.503 0.500 87.7 43.7 ?
5 -0.230 0.690 0.250 94.6 14.2 ?
6 0.230 0.919 0.750 94.6 10.7 ?
7 0.310 0.081 0.250 94.6 14.2 ?
8 0.497 0.497 0.000 87.7 43.7 ?
9 0.497 0.497 0.500 87.7 43.7 ?
10 0.503 1.000 0.000 87.7 43.7 ?
11 0.503 1.000 0.500 87.7 43.7 ?
12 0.690 0.770 0.750 94.6 10.7 ?

_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 4.613
_oxdiff_exptl_absorpt_empirical_full_min 0.491
