# Supplementary Information (SI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Co3
_database_code_depnum_ccdc_archive 'CCDC 2441077'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H51 Cl2 Co N3'
_chemical_formula_sum            'C43 H51 Cl2 Co N3'
_chemical_formula_weight         739.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
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'
Cl Cl 0.3639 0.7018 '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'

_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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   22.7671(8)
_cell_length_b                   22.7671(8)
_cell_length_c                   14.8686(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7707.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      69.4110
_cell_measurement_theta_min      3.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11391
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.315
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -88.00   0.50    4.00    --  -46.70-163.00 102.00   50
  2  ω     43.00 127.00   0.50    6.00    --  103.25-163.00 102.00  168
  3  ω   -164.00 -97.00   0.50    6.00    -- -104.50 -34.00 108.00  134
  4  ω    -22.00  16.00   0.50    4.00    --  -46.70  19.00  30.00   76
  5  ω    -19.00  23.00   0.50    4.00    --  -46.70  19.00  90.00   84
  6  ω    -18.00  21.00   0.50    4.00    --  -46.70  19.00 -30.00   78
  7  ω     41.00  68.00   0.50    6.00    --  103.25 -61.00 -90.00   54
  8  ω     32.00  71.00   0.50    6.00    --  103.25 -61.00  30.00   78
  9  ω    -66.00 -38.00   0.50    6.00    -- -104.50  61.00  30.00   56
 10  ω    -64.00 -36.00   0.50    6.00    -- -104.50  61.00-180.00   56
 11  ω    -66.00 -32.00   0.50    6.00    -- -104.50  61.00 -60.00   68
 12  ω    -67.00 -41.00   0.50    6.00    -- -104.50  61.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0543018000
_diffrn_orient_matrix_UB_12      -0.0271797000
_diffrn_orient_matrix_UB_13      0.0455964000
_diffrn_orient_matrix_UB_21      0.0290783000
_diffrn_orient_matrix_UB_22      0.0610610000
_diffrn_orient_matrix_UB_23      0.0050274000
_diffrn_orient_matrix_UB_31      -0.0281471000
_diffrn_orient_matrix_UB_32      0.0100627000
_diffrn_orient_matrix_UB_33      0.0929374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                2966
_reflns_number_total             3703
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.797
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      0.797
_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)+(0.1914P)²+8.3362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C16(H16), C11(H11), C15(H15), C14(H14)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.750000 0.51896(5) 0.875000 0.0450(4) Uani 1 2 d S T P . .
Cl1 Cl 0.8285(2) 0.57591(19) 0.88495(18) 0.177(3) Uani 1 1 d . . . . .
N2 N 0.750000 0.4285(3) 0.875000 0.0387(12) Uani 1 2 d S T P . .
N1 N 0.7547(2) 0.49157(17) 0.7276(3) 0.0390(10) Uani 1 1 d . . . . .
C1 C 0.7540(3) 0.3992(2) 0.7977(3) 0.0380(10) Uani 1 1 d . . . . .
C6 C 0.7533(3) 0.3378(2) 0.7939(3) 0.0412(11) Uani 1 1 d . . . . .
C8 C 0.750000 0.2410(3) 0.875000 0.0460(16) Uani 1 2 d S T P . .
C7 C 0.750000 0.3064(3) 0.875000 0.0422(16) Uani 1 2 d S T P . .
C5 C 0.7548(4) 0.3076(2) 0.7031(4) 0.0537(15) Uani 1 1 d . . . . .
H5A H 0.795748 0.296596 0.688449 0.064 Uiso 1 1 calc R U . . .
H5B H 0.731163 0.271133 0.705891 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7025(3) 0.2100(3) 0.9080(5) 0.0604(18) Uani 1 1 d . . . . .
H9 H 0.669475 0.230603 0.931154 0.072 Uiso 1 1 calc R U . . .
C2 C 0.7586(2) 0.4363(2) 0.7161(3) 0.0383(11) Uani 1 1 d . . . . .
C17 C 0.8020(4) 0.5544(3) 0.6156(5) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.7026(4) 0.1491(3) 0.9075(6) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.669644 0.127975 0.929732 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7309(3) 0.3469(3) 0.6300(4) 0.0550(15) Uani 1 1 d . . . . .
H4A H 0.688879 0.355359 0.641553 0.066 Uiso 1 1 calc R U . . .
H4B H 0.734006 0.326909 0.571066 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7954(6) 0.5907(4) 0.5380(6) 0.091(3) Uani 1 1 d . . . . .
H16 H 0.828942 0.608657 0.511833 0.109 Uiso 1 1 calc R U . . .
C12 C 0.7516(4) 0.5286(2) 0.6491(3) 0.0500(14) Uani 1 1 d . . . . .
C3 C 0.7658(3) 0.4045(2) 0.6280(4) 0.0503(14) Uani 1 1 d . . . . .
H3A H 0.807926 0.395997 0.617443 0.060 Uiso 1 1 calc R U . . .
H3B H 0.751577 0.429631 0.578198 0.060 Uiso 1 1 calc R U . . .
C11 C 0.750000 0.1196(4) 0.875000 0.085(4) Uani 1 2 d S T P . .
H11 H 0.749999 0.077891 0.875001 0.102 Uiso 1 2 calc R U P . .
C13 C 0.6955(4) 0.5361(3) 0.6093(5) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.7408(7) 0.5999(4) 0.5008(5) 0.097(4) Uani 1 1 d . . . . .
H15 H 0.737243 0.625646 0.450845 0.116 Uiso 1 1 calc R U . . .
C18 C 0.8616(4) 0.5420(3) 0.6525(7) 0.078(3) Uani 1 1 d . . . . .
H18 H 0.856561 0.518857 0.709114 0.094 Uiso 1 1 calc R U . . .
C19 C 0.8958(5) 0.5977(4) 0.6756(8) 0.099(3) Uani 1 1 d . . . . .
H19A H 0.906074 0.618511 0.620142 0.149 Uiso 1 1 calc R U . . .
H19B H 0.931756 0.587144 0.708070 0.149 Uiso 1 1 calc R U . . .
H19C H 0.871493 0.623148 0.713578 0.149 Uiso 1 1 calc R U . . .
C14 C 0.6910(6) 0.5728(4) 0.5342(6) 0.088(3) Uani 1 1 d . . . . .
H14 H 0.654011 0.578970 0.506233 0.105 Uiso 1 1 calc R U . . .
C21 C 0.6403(4) 0.5047(4) 0.6410(8) 0.084(3) Uani 1 1 d . . . . .
H21 H 0.650710 0.480986 0.695369 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5898(5) 0.5464(5) 0.6669(9) 0.101(3) Uani 1 1 d . . . . .
H22A H 0.603015 0.573112 0.714516 0.151 Uiso 1 1 calc R U . . .
H22B H 0.556253 0.523447 0.688551 0.151 Uiso 1 1 calc R U . . .
H22C H 0.577956 0.569349 0.614121 0.151 Uiso 1 1 calc R U . . .
C20 C 0.8979(5) 0.5047(5) 0.5871(10) 0.117(5) Uani 1 1 d . . . . .
H20A H 0.874984 0.470348 0.568599 0.175 Uiso 1 1 calc R U . . .
H20B H 0.934059 0.491811 0.616787 0.175 Uiso 1 1 calc R U . . .
H20C H 0.907807 0.528250 0.533988 0.175 Uiso 1 1 calc R U . . .
C23 C 0.6177(6) 0.4624(5) 0.5687(11) 0.128(5) Uani 1 1 d . . . . .
H23A H 0.597551 0.484761 0.521619 0.192 Uiso 1 1 calc R U . . .
H23B H 0.590315 0.434401 0.595887 0.192 Uiso 1 1 calc R U . . .
H23C H 0.650943 0.441103 0.542400 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.213(3) . ?
Co1 Cl1 2.213(3) 5_656 ?
Co1 N2 2.059(6) . ?
Co1 N1 2.282(4) 5_656 ?
Co1 N1 2.282(4) . ?
N2 C1 1.333(6) . ?
N2 C1 1.333(6) 5_656 ?
N1 C2 1.274(7) . ?
N1 C12 1.441(7) . ?
C1 C6 1.398(7) . ?
C1 C2 1.482(7) . ?
C6 C7 1.404(6) . ?
C6 C5 1.516(7) . ?
C8 C7 1.489(10) . ?
C8 C9 1.381(8) 5_656 ?
C8 C9 1.381(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.510(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C2 C3 1.505(7) . ?
C17 C16 1.426(12) . ?
C17 C12 1.382(11) . ?
C17 C18 1.492(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.535(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.376(17) . ?
C12 C13 1.418(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 H11 0.9500 . ?
C13 C14 1.397(11) . ?
C13 C21 1.521(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(16) . ?
C18 H18 1.0000 . ?
C18 C19 1.528(13) . ?
C18 C20 1.532(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C14 H14 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.541(15) . ?
C21 C23 1.531(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl1 108.3(3) 5_656 . ?
Cl1 Co1 N1 97.68(14) 5_656 . ?
Cl1 Co1 N1 100.76(15) . . ?
Cl1 Co1 N1 100.76(15) 5_656 5_656 ?
Cl1 Co1 N1 97.68(14) . 5_656 ?
N2 Co1 Cl1 125.86(15) . . ?
N2 Co1 Cl1 125.86(15) . 5_656 ?
N2 Co1 N1 74.13(11) . . ?
N2 Co1 N1 74.13(11) . 5_656 ?
N1 Co1 N1 148.3(2) . 5_656 ?
C1 N2 Co1 120.1(3) 5_656 . ?
C1 N2 Co1 120.1(3) . . ?
C1 N2 C1 119.8(6) . 5_656 ?
C2 N1 Co1 113.7(3) . . ?
C2 N1 C12 118.2(4) . . ?
C12 N1 Co1 128.0(3) . . ?
N2 C1 C6 122.3(5) . . ?
N2 C1 C2 115.1(4) . . ?
C6 C1 C2 122.5(4) . . ?
C1 C6 C7 118.4(5) . . ?
C1 C6 C5 119.2(5) . . ?
C7 C6 C5 122.3(5) . . ?
C9 C8 C7 120.7(4) 5_656 . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 C9 118.7(9) . 5_656 ?
C6 C7 C6 118.7(6) . 5_656 ?
C6 C7 C8 120.6(3) . . ?
C6 C7 C8 120.6(3) 5_656 . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.4(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(8) . . ?
C10 C9 H9 119.8 . . ?
N1 C2 C1 116.7(4) . . ?
N1 C2 C3 126.8(5) . . ?
C1 C2 C3 116.5(4) . . ?
C16 C17 C18 120.2(8) . . ?
C12 C17 C16 116.8(9) . . ?
C12 C17 C18 122.8(7) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C11 C10 H10 120.1 . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C5 C4 C3 109.5(6) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C12 N1 120.0(7) . . ?
C17 C12 C13 123.1(6) . . ?
C13 C12 N1 116.9(6) . . ?
C2 C3 C4 109.7(5) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C10 C11 C10 120.9(9) 5_656 . ?
C10 C11 H11 119.5 . . ?
C10 C11 H11 119.5 5_656 . ?
C12 C13 C21 123.9(6) . . ?
C14 C13 C12 118.1(9) . . ?
C14 C13 C21 117.9(8) . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.9(8) . . ?
C14 C15 H15 119.1 . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C19 112.9(8) . . ?
C17 C18 C20 111.3(9) . . ?
C19 C18 H18 107.8 . . ?
C20 C18 H18 107.8 . . ?
C20 C18 C19 109.1(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
C13 C21 H21 108.0 . . ?
C13 C21 C22 113.8(8) . . ?
C13 C21 C23 110.8(11) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 108.2(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N2 C1 C6 -179.0(4) . . . . ?
Co1 N2 C1 C2 0.4(6) . . . . ?
Co1 N1 C2 C1 5.5(7) . . . . ?
Co1 N1 C2 C3 -176.3(5) . . . . ?
Co1 N1 C12 C17 86.7(7) . . . . ?
Co1 N1 C12 C13 -93.8(6) . . . . ?
N2 C1 C6 C7 -1.9(8) . . . . ?
N2 C1 C6 C5 176.7(6) . . . . ?
N2 C1 C2 N1 -4.2(8) . . . . ?
N2 C1 C2 C3 177.5(5) . . . . ?
N1 C2 C3 C4 -143.2(6) . . . . ?
N1 C12 C13 C14 178.7(6) . . . . ?
N1 C12 C13 C21 -4.0(9) . . . . ?
C1 N2 C1 C6 1.0(4) 5_656 . . . ?
C1 N2 C1 C2 -179.6(6) 5_656 . . . ?
C1 C6 C7 C6 0.9(4) . . . 5_656 ?
C1 C6 C7 C8 -179.1(4) . . . . ?
C1 C6 C5 C4 -24.8(9) . . . . ?
C1 C2 C3 C4 35.0(8) . . . . ?
C6 C1 C2 N1 175.3(6) . . . . ?
C6 C1 C2 C3 -3.1(9) . . . . ?
C6 C5 C4 C3 56.8(8) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C7 C6 C5 C4 153.8(5) . . . . ?
C7 C8 C9 C10 179.7(5) . . . . ?
C5 C6 C7 C6 -177.7(7) . . . 5_656 ?
C5 C6 C7 C8 2.3(7) . . . . ?
C5 C4 C3 C2 -62.1(7) . . . . ?
C9 C8 C7 C6 62.0(4) . . . 5_656 ?
C9 C8 C7 C6 -118.0(4) 5_656 . . 5_656 ?
C9 C8 C7 C6 -118.0(4) . . . . ?
C9 C8 C7 C6 62.0(4) 5_656 . . . ?
C9 C8 C9 C10 -0.3(5) 5_656 . . . ?
C9 C10 C11 C10 -0.3(5) . . . 5_656 ?
C2 N1 C12 C17 -95.8(7) . . . . ?
C2 N1 C12 C13 83.7(7) . . . . ?
C2 C1 C6 C7 178.8(5) . . . . ?
C2 C1 C6 C5 -2.6(9) . . . . ?
C17 C16 C15 C14 -2.8(14) . . . . ?
C17 C12 C13 C14 -1.8(10) . . . . ?
C17 C12 C13 C21 175.4(7) . . . . ?
C16 C17 C12 N1 -179.7(6) . . . . ?
C16 C17 C12 C13 0.8(10) . . . . ?
C16 C17 C18 C19 56.4(11) . . . . ?
C16 C17 C18 C20 -66.7(10) . . . . ?
C16 C15 C14 C13 1.8(13) . . . . ?
C12 N1 C2 C1 -172.4(6) . . . . ?
C12 N1 C2 C3 5.8(10) . . . . ?
C12 C17 C16 C15 1.4(12) . . . . ?
C12 C17 C18 C19 -128.7(8) . . . . ?
C12 C17 C18 C20 108.2(9) . . . . ?
C12 C13 C14 C15 0.4(11) . . . . ?
C12 C13 C21 C22 123.4(8) . . . . ?
C12 C13 C21 C23 -114.4(8) . . . . ?
C18 C17 C16 C15 176.6(9) . . . . ?
C18 C17 C12 N1 5.3(10) . . . . ?
C18 C17 C12 C13 -174.2(7) . . . . ?
C14 C13 C21 C22 -59.4(11) . . . . ?
C14 C13 C21 C23 62.8(10) . . . . ?
C21 C13 C14 C15 -176.9(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 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_Co4
_database_code_depnum_ccdc_archive 'CCDC 2441078'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 Cl2 Co N3'
_chemical_formula_sum            'C37 H39 Cl2 Co N3'
_chemical_formula_weight         655.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Co Cl'
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'
Cl Cl 0.3639 0.7018 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   33.7269(6)
_cell_length_b                   32.7780(6)
_cell_length_c                   14.0568(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15539.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7468
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      77.2050
_cell_measurement_theta_min      3.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13794
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.612
_diffrn_reflns_theta_min         3.664
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -32.00   0.50    1.80    --  -46.42 -55.00 -76.00  142
  2  ω   -151.00-126.00   0.50    5.00    -- -104.50 -83.00  63.00   50
  3  ω   -166.00-114.00   0.50    5.00    -- -104.50 -55.00 -76.00  104
  4  ω     37.00  65.00   0.50    5.00    --  108.85 -55.00 -76.00   56
  5  ω     38.00 136.00   0.50    5.00    --  108.85 -86.00 171.00  196
  6  ω    -24.00  26.00   0.50    1.80    --   46.42 -19.00 150.00  100
  7  ω     22.00  58.00   0.50    1.80    --   46.42-125.00 150.00   72
  8  ω    -58.00 -31.00   0.50    5.00    -- -104.50  61.00 -90.00   54
  9  ω    -68.00 -42.00   0.50    5.00    -- -104.50  61.00 150.00   52
 10  ω     43.00  68.00   0.50    5.00    --  108.85 -61.00  60.00   50
 11  ω     59.00  97.00   0.50    5.00    --  108.85 -77.00 -90.00   76
 12  ω     98.00 177.00   0.50    5.00    --  108.85  61.00-180.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261875000
_diffrn_orient_matrix_UB_12      0.0307776000
_diffrn_orient_matrix_UB_13      0.0540450000
_diffrn_orient_matrix_UB_21      -0.0310683000
_diffrn_orient_matrix_UB_22      -0.0021006000
_diffrn_orient_matrix_UB_23      -0.0800922000
_diffrn_orient_matrix_UB_31      -0.0208752000
_diffrn_orient_matrix_UB_32      -0.0354735000
_diffrn_orient_matrix_UB_33      0.0516506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                5538
_reflns_number_total             6154
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.062(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.061
_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)+(0.1111P)²+55.4265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1925
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.938(7)
 0.062(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Co1-Cl1 \\sim Co1-Cl1A
 with sigma of 0.02
 Co1-Cl2 \\sim Co1-Cl2A
 with sigma of 0.02
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C23-C28 \\sim C23-C28A
 with sigma of 0.02
4. Rigid bond restraints
 C35, C36, C37, C27, C26, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl1A, Cl1, Cl2, Cl2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
Uanis(Cl1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2A) \\sim Ueq, Uanis(Cl2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
6. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(3)
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(4)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C3(H3A,H3B), C9(H9A,H9B), C11(H11A,H11B), C10(H10A,
 H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C15(H15), C18(H18), C16(H16), C24(H24), C33(H33),
 C31(H31), C17(H17)
7.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C28(H28A,H28B,H28C), C35A(H35D,H35E,H35F),
 C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61943(3) 0.60792(3) 0.29816(7) 0.0512(3) Uani 1 1 d D . . . .
Cl1 Cl 0.67987(15) 0.6121(6) 0.2369(5) 0.069(2) Uani 0.58(4) 1 d D U P A 1
Cl2 Cl 0.6019(7) 0.54470(16) 0.3558(6) 0.083(3) Uani 0.57(3) 1 d D U P A 1
N3 N 0.58885(15) 0.60198(14) 0.1559(4) 0.0465(11) Uani 1 1 d . U . . .
N1 N 0.62465(15) 0.63820(16) 0.4399(4) 0.0461(11) Uani 1 1 d . U . . .
N2 N 0.58067(14) 0.65594(14) 0.2902(4) 0.0424(10) Uani 1 1 d . U . . .
C4 C 0.5673(2) 0.7250(2) 0.5360(5) 0.0549(15) Uani 1 1 d . U . . .
H4A H 0.570086 0.745264 0.587742 0.066 Uiso 1 1 calc R U . . .
H4B H 0.545271 0.706339 0.552791 0.066 Uiso 1 1 calc R U . . .
C12 C 0.56258(17) 0.62958(17) 0.1389(5) 0.0433(12) Uani 1 1 d . U . . .
C2 C 0.60489(17) 0.67241(18) 0.4457(5) 0.0442(12) Uani 1 1 d . U . . .
C1 C 0.58006(17) 0.68280(18) 0.3619(5) 0.0431(12) Uani 1 1 d . U . . .
C34 C 0.5778(2) 0.5333(2) 0.0918(7) 0.0654(18) Uani 1 1 d D U . . .
C5 C 0.5576(2) 0.7469(2) 0.4428(5) 0.0542(15) Uani 1 1 d . U . . .
H5A H 0.531770 0.761113 0.449026 0.065 Uiso 1 1 calc R U . . .
H5B H 0.578144 0.767717 0.429684 0.065 Uiso 1 1 calc R U . . .
C8 C 0.53071(17) 0.69334(18) 0.2066(5) 0.0439(12) Uani 1 1 d . U . . .
C6 C 0.55563(18) 0.71719(19) 0.3609(5) 0.0454(12) Uani 1 1 d . U . . .
C3 C 0.60571(18) 0.7007(2) 0.5260(5) 0.0517(14) Uani 1 1 d . U . . .
H3A H 0.628104 0.719883 0.517740 0.062 Uiso 1 1 calc R U . . .
H3B H 0.610362 0.685115 0.585353 0.062 Uiso 1 1 calc R U . . .
C20 C 0.64550(16) 0.6231(2) 0.5220(5) 0.0479(13) Uani 1 1 d . U . . .
C19 C 0.4611(2) 0.7501(3) 0.2818(6) 0.0620(17) Uani 1 1 d . U . . .
H19 H 0.451679 0.722830 0.284247 0.074 Uiso 1 1 calc R U . . .
C13 C 0.55769(17) 0.66051(17) 0.2144(4) 0.0415(12) Uani 1 1 d . U . . .
C25 C 0.68575(18) 0.6312(2) 0.5313(6) 0.0604(16) Uani 1 1 d . U . . .
C9 C 0.5065(2) 0.6977(2) 0.1187(5) 0.0557(15) Uani 1 1 d . U . . .
H9A H 0.502164 0.727017 0.105672 0.067 Uiso 1 1 calc R U . . .
H9B H 0.480269 0.684881 0.129089 0.067 Uiso 1 1 calc R U . . .
C29 C 0.5958(2) 0.57134(19) 0.0826(6) 0.0536(15) Uani 1 1 d . U . . .
C14 C 0.5017(2) 0.7567(2) 0.2775(5) 0.0534(14) Uani 1 1 d . U . . .
C7 C 0.53025(18) 0.72188(18) 0.2812(5) 0.0471(13) Uani 1 1 d . U . . .
C11 C 0.5373(2) 0.6340(2) 0.0520(6) 0.0540(14) Uani 1 1 d . U . . .
H11A H 0.512831 0.617737 0.060346 0.065 Uiso 1 1 calc R U . . .
H11B H 0.551818 0.622820 -0.003449 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6468(2) 0.5810(3) 0.6605(5) 0.0638(18) Uani 1 1 d . U . . .
H22 H 0.633338 0.564177 0.705057 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5155(3) 0.7971(2) 0.2725(6) 0.0665(18) Uani 1 1 d . U . . .
H15 H 0.543178 0.802449 0.270887 0.080 Uiso 1 1 calc R U . . .
C21 C 0.62597(18) 0.5989(2) 0.5859(5) 0.0490(14) Uani 1 1 d . U . . .
C18 C 0.4336(3) 0.7819(3) 0.2825(7) 0.078(2) Uani 1 1 d . U . . .
H18 H 0.405999 0.776818 0.287993 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4889(3) 0.8288(3) 0.2699(6) 0.079(2) Uani 1 1 d . U . . .
H16 H 0.498522 0.855983 0.264822 0.095 Uiso 1 1 calc R U . . .
C26 C 0.7069(3) 0.6594(3) 0.4636(9) 0.087(3) Uani 1 1 d . U . . .
H26A H 0.704591 0.648784 0.398654 0.131 Uiso 1 1 calc R U . . .
H26B H 0.735002 0.661047 0.481235 0.131 Uiso 1 1 calc R U . . .
H26C H 0.694993 0.686572 0.466967 0.131 Uiso 1 1 calc R U . . .
C10 C 0.5263(2) 0.6780(2) 0.0322(5) 0.0582(16) Uani 1 1 d . U . . .
H10A H 0.507911 0.679029 -0.022732 0.070 Uiso 1 1 calc R U . . .
H10B H 0.550425 0.693511 0.015226 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6874(2) 0.5877(3) 0.6699(6) 0.074(2) Uani 1 1 d D U . . .
C27 C 0.5819(2) 0.5903(3) 0.5774(6) 0.0620(18) Uani 1 1 d . U . . .
H27A H 0.566921 0.614560 0.596904 0.093 Uiso 1 1 calc R U . . .
H27B H 0.574834 0.567319 0.618492 0.093 Uiso 1 1 calc R U . . .
H27C H 0.575455 0.583641 0.511206 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7055(2) 0.6125(3) 0.6074(6) 0.0685(19) Uani 1 1 d . U . . .
H24 H 0.733071 0.617623 0.615252 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6224(2) 0.5803(2) 0.0092(6) 0.0558(15) Uani 1 1 d . U . . .
C33 C 0.5866(2) 0.5030(2) 0.0239(9) 0.077(2) Uani 1 1 d . U . . .
H33 H 0.575043 0.476724 0.029936 0.092 Uiso 1 1 calc R U . . .
C36 C 0.6411(3) 0.6211(2) -0.0022(6) 0.068(2) Uani 1 1 d . U . . .
H36A H 0.620439 0.642173 -0.002822 0.101 Uiso 1 1 calc R U . . .
H36B H 0.655874 0.621993 -0.062141 0.101 Uiso 1 1 calc R U . . .
H36C H 0.659243 0.626151 0.051005 0.101 Uiso 1 1 calc R U . . .
C31 C 0.6291(2) 0.5489(3) -0.0573(7) 0.0666(19) Uani 1 1 d . U . . .
H31 H 0.646569 0.554293 -0.108969 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4489(3) 0.8223(3) 0.2746(7) 0.085(2) Uani 1 1 d . U . . .
H17 H 0.431219 0.844840 0.272543 0.102 Uiso 1 1 calc R U . . .
C35 C 0.5493(8) 0.5249(6) 0.174(2) 0.081(6) Uani 0.70(7) 1 d D U P B 1
H35A H 0.562560 0.530906 0.234886 0.122 Uiso 0.70(7) 1 calc R U P B 1
H35B H 0.541297 0.496127 0.173392 0.122 Uiso 0.70(7) 1 calc R U P B 1
H35C H 0.525764 0.542202 0.168004 0.122 Uiso 0.70(7) 1 calc R U P B 1
C32 C 0.6119(3) 0.5110(3) -0.0518(8) 0.079(2) Uani 1 1 d . U . . .
C37 C 0.6178(4) 0.4782(4) -0.1253(11) 0.109(4) Uani 1 1 d . U . . .
H37A H 0.608744 0.451961 -0.099768 0.163 Uiso 1 1 calc R U . . .
H37B H 0.646015 0.476277 -0.141595 0.163 Uiso 1 1 calc R U . . .
H37C H 0.602534 0.484866 -0.182544 0.163 Uiso 1 1 calc R U . . .
C28 C 0.7077(9) 0.5611(13) 0.746(2) 0.078(6) Uani 0.60(8) 1 d D U P C 1
H28A H 0.700830 0.571403 0.809790 0.117 Uiso 0.60(8) 1 calc R U P C 1
H28B H 0.736547 0.562287 0.737920 0.117 Uiso 0.60(8) 1 calc R U P C 1
H28C H 0.698718 0.532831 0.740180 0.117 Uiso 0.60(8) 1 calc R U P C 1
Cl1A Cl 0.6803(2) 0.6335(10) 0.2394(8) 0.077(4) Uani 0.42(4) 1 d D U P A 2
Cl2A Cl 0.6250(8) 0.5476(2) 0.3614(6) 0.077(4) Uani 0.43(3) 1 d D U P A 2
C35A C 0.5377(12) 0.5283(14) 0.139(5) 0.073(8) Uani 0.30(7) 1 d D U P B 2
H35D H 0.536738 0.544992 0.196825 0.109 Uiso 0.30(7) 1 calc R U P B 2
H35E H 0.533683 0.499561 0.155780 0.109 Uiso 0.30(7) 1 calc R U P B 2
H35F H 0.516855 0.537072 0.095117 0.109 Uiso 0.30(7) 1 calc R U P B 2
C28A C 0.7151(13) 0.579(2) 0.755(2) 0.084(8) Uani 0.40(8) 1 d D U P C 2
H28D H 0.710711 0.599365 0.804661 0.125 Uiso 0.40(8) 1 calc R U P C 2
H28E H 0.742733 0.580044 0.733750 0.125 Uiso 0.40(8) 1 calc R U P C 2
H28F H 0.709348 0.551687 0.780367 0.125 Uiso 0.40(8) 1 calc R U 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
Co1 Cl1 2.217(6) . ?
Co1 Cl2 2.303(7) . ?
Co1 N3 2.258(6) . ?
Co1 N1 2.233(6) . ?
Co1 N2 2.049(4) . ?
Co1 Cl1A 2.365(12) . ?
Co1 Cl2A 2.175(7) . ?
N3 C12 1.289(7) . ?
N3 C29 1.458(9) . ?
N1 C2 1.307(8) . ?
N1 C20 1.439(9) . ?
N2 C1 1.339(8) . ?
N2 C13 1.326(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(11) . ?
C4 C3 1.529(9) . ?
C12 C13 1.477(9) . ?
C12 C11 1.495(10) . ?
C2 C1 1.485(9) . ?
C2 C3 1.461(10) . ?
C1 C6 1.397(8) . ?
C34 C29 1.393(10) . ?
C34 C33 1.408(12) . ?
C34 C35 1.534(17) . ?
C34 C35A 1.51(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.509(10) . ?
C8 C13 1.413(7) . ?
C8 C9 1.488(9) . ?
C8 C7 1.405(9) . ?
C6 C7 1.419(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 C25 1.389(9) . ?
C20 C21 1.368(10) . ?
C19 H19 0.9500 . ?
C19 C14 1.387(11) . ?
C19 C18 1.394(10) . ?
C25 C26 1.507(13) . ?
C25 C24 1.402(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(10) . ?
C29 C30 1.399(11) . ?
C14 C7 1.495(8) . ?
C14 C15 1.404(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.515(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(10) . ?
C22 C23 1.392(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(11) . ?
C21 C27 1.517(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.427(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C23 C24 1.344(13) . ?
C23 C28 1.545(16) . ?
C23 C28A 1.543(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24 0.9500 . ?
C30 C36 1.487(11) . ?
C30 C31 1.408(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.374(13) . ?
C17 H17 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32 C37 1.507(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 115.4(7) . . ?
Cl1 Co1 N3 94.7(2) . . ?
Cl1 Co1 N1 104.2(3) . . ?
N3 Co1 Cl2 96.7(5) . . ?
N3 Co1 Cl1A 96.8(3) . . ?
N1 Co1 Cl2 96.1(3) . . ?
N1 Co1 N3 149.82(18) . . ?
N1 Co1 Cl1A 94.9(6) . . ?
N2 Co1 Cl1 121.2(5) . . ?
N2 Co1 Cl2 123.1(5) . . ?
N2 Co1 N3 74.1(2) . . ?
N2 Co1 N1 76.0(2) . . ?
N2 Co1 Cl1A 105.2(7) . . ?
N2 Co1 Cl2A 140.9(7) . . ?
Cl2A Co1 N3 108.9(4) . . ?
Cl2A Co1 N1 91.9(2) . . ?
Cl2A Co1 Cl1A 112.9(9) . . ?
C12 N3 Co1 114.7(4) . . ?
C12 N3 C29 117.6(6) . . ?
C29 N3 Co1 127.7(4) . . ?
C2 N1 Co1 113.4(4) . . ?
C2 N1 C20 119.6(6) . . ?
C20 N1 Co1 127.0(4) . . ?
C1 N2 Co1 118.3(4) . . ?
C13 N2 Co1 120.2(4) . . ?
C13 N2 C1 121.5(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.4(6) . . ?
N3 C12 C13 115.2(6) . . ?
N3 C12 C11 127.6(6) . . ?
C13 C12 C11 117.2(5) . . ?
N1 C2 C1 115.7(6) . . ?
N1 C2 C3 125.7(6) . . ?
C3 C2 C1 118.6(5) . . ?
N2 C1 C2 116.0(5) . . ?
N2 C1 C6 122.1(6) . . ?
C6 C1 C2 121.7(6) . . ?
C29 C34 C33 118.4(8) . . ?
C29 C34 C35 120.3(10) . . ?
C29 C34 C35A 121.7(18) . . ?
C33 C34 C35 121.3(10) . . ?
C33 C34 C35A 114(2) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 C4 111.0(6) . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C13 C8 C9 119.3(5) . . ?
C7 C8 C13 117.2(5) . . ?
C7 C8 C9 123.4(5) . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 C7 116.8(6) . . ?
C7 C6 C5 123.9(5) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 C4 112.7(5) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C25 C20 N1 119.2(6) . . ?
C21 C20 N1 119.4(5) . . ?
C21 C20 C25 121.3(6) . . ?
C14 C19 H19 118.7 . . ?
C14 C19 C18 122.6(8) . . ?
C18 C19 H19 118.7 . . ?
N2 C13 C12 115.8(5) . . ?
N2 C13 C8 121.6(5) . . ?
C8 C13 C12 122.6(5) . . ?
C20 C25 C26 121.4(7) . . ?
C20 C25 C24 117.0(7) . . ?
C24 C25 C26 121.6(7) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.4(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C34 C29 N3 118.8(7) . . ?
C34 C29 C30 122.4(7) . . ?
C30 C29 N3 118.7(6) . . ?
C19 C14 C7 120.9(6) . . ?
C19 C14 C15 118.5(6) . . ?
C15 C14 C7 120.6(7) . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 C14 119.4(6) . . ?
C6 C7 C14 119.9(6) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C12 C11 C10 112.5(6) . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.1(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(9) . . ?
C16 C15 H15 120.1 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 C27 121.8(6) . . ?
C22 C21 C27 118.5(7) . . ?
C19 C18 H18 121.5 . . ?
C19 C18 C17 116.9(9) . . ?
C17 C18 H18 121.5 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(9) . . ?
C17 C16 H16 119.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 C9 111.3(6) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C22 C23 C28 114.4(15) . . ?
C22 C23 C28A 130(2) . . ?
C24 C23 C22 118.7(7) . . ?
C24 C23 C28 126.4(14) . . ?
C24 C23 C28A 110(3) . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C24 H24 118.5 . . ?
C23 C24 C25 123.1(7) . . ?
C23 C24 H24 118.5 . . ?
C29 C30 C36 122.7(7) . . ?
C29 C30 C31 116.1(7) . . ?
C31 C30 C36 121.2(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 121.1(8) . . ?
C32 C33 H33 119.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C31 H31 118.2 . . ?
C32 C31 C30 123.7(9) . . ?
C32 C31 H31 118.2 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.4(7) . . ?
C16 C17 H17 119.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C32 C37 118.2(10) . . ?
C31 C32 C33 118.3(8) . . ?
C31 C32 C37 123.5(11) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C35A H35D 109.5 . . ?
C34 C35A H35E 109.5 . . ?
C34 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C23 C28A H28D 109.5 . . ?
C23 C28A H28E 109.5 . . ?
C23 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N3 C12 C13 1.1(7) . . . . ?
Co1 N3 C12 C11 -179.8(5) . . . . ?
Co1 N3 C29 C34 81.6(8) . . . . ?
Co1 N3 C29 C30 -94.0(7) . . . . ?
Co1 N1 C2 C1 5.3(7) . . . . ?
Co1 N1 C2 C3 -174.0(5) . . . . ?
Co1 N1 C20 C25 86.1(8) . . . . ?
Co1 N1 C20 C21 -89.6(7) . . . . ?
Co1 N2 C1 C2 -6.3(7) . . . . ?
Co1 N2 C1 C6 177.7(5) . . . . ?
Co1 N2 C13 C12 -0.7(7) . . . . ?
Co1 N2 C13 C8 -179.9(5) . . . . ?
N3 C12 C13 N2 -0.4(8) . . . . ?
N3 C12 C13 C8 178.8(6) . . . . ?
N3 C12 C11 C10 -150.7(7) . . . . ?
N3 C29 C30 C36 -5.8(11) . . . . ?
N3 C29 C30 C31 177.5(7) . . . . ?
N1 C2 C1 N2 0.2(8) . . . . ?
N1 C2 C1 C6 176.2(6) . . . . ?
N1 C2 C3 C4 -151.9(7) . . . . ?
N1 C20 C25 C26 7.2(11) . . . . ?
N1 C20 C25 C24 -173.9(7) . . . . ?
N1 C20 C21 C22 173.9(6) . . . . ?
N1 C20 C21 C27 -5.3(10) . . . . ?
N2 C1 C6 C5 -177.9(6) . . . . ?
N2 C1 C6 C7 2.0(9) . . . . ?
C4 C5 C6 C1 -32.2(9) . . . . ?
C4 C5 C6 C7 148.0(6) . . . . ?
C12 N3 C29 C34 -99.2(8) . . . . ?
C12 N3 C29 C30 85.2(8) . . . . ?
C12 C11 C10 C9 -54.6(8) . . . . ?
C2 N1 C20 C25 -96.7(8) . . . . ?
C2 N1 C20 C21 87.6(8) . . . . ?
C2 C1 C6 C5 6.4(9) . . . . ?
C2 C1 C6 C7 -173.8(6) . . . . ?
C1 N2 C13 C12 177.6(5) . . . . ?
C1 N2 C13 C8 -1.6(9) . . . . ?
C1 C2 C3 C4 28.8(9) . . . . ?
C1 C6 C7 C8 -1.2(9) . . . . ?
C1 C6 C7 C14 176.8(6) . . . . ?
C34 C29 C30 C36 178.7(8) . . . . ?
C34 C29 C30 C31 2.1(11) . . . . ?
C34 C33 C32 C31 1.8(14) . . . . ?
C34 C33 C32 C37 -175.9(9) . . . . ?
C5 C4 C3 C2 -54.5(8) . . . . ?
C5 C6 C7 C8 178.6(6) . . . . ?
C5 C6 C7 C14 -3.4(10) . . . . ?
C8 C9 C10 C11 53.1(8) . . . . ?
C3 C4 C5 C6 55.6(8) . . . . ?
C3 C2 C1 N2 179.5(6) . . . . ?
C3 C2 C1 C6 -4.5(9) . . . . ?
C20 N1 C2 C1 -172.2(5) . . . . ?
C20 N1 C2 C3 8.5(9) . . . . ?
C20 C25 C24 C23 0.1(13) . . . . ?
C19 C14 C7 C8 65.2(9) . . . . ?
C19 C14 C7 C6 -112.8(8) . . . . ?
C19 C14 C15 C16 -1.3(11) . . . . ?
C19 C18 C17 C16 -2.2(14) . . . . ?
C13 N2 C1 C2 175.4(5) . . . . ?
C13 N2 C1 C6 -0.6(9) . . . . ?
C13 C12 C11 C10 28.4(8) . . . . ?
C13 C8 C9 C10 -25.5(9) . . . . ?
C13 C8 C7 C6 -0.8(9) . . . . ?
C13 C8 C7 C14 -178.8(6) . . . . ?
C25 C20 C21 C22 -1.7(11) . . . . ?
C25 C20 C21 C27 179.1(7) . . . . ?
C9 C8 C13 N2 178.2(6) . . . . ?
C9 C8 C13 C12 -1.0(10) . . . . ?
C9 C8 C7 C6 -176.5(6) . . . . ?
C9 C8 C7 C14 5.5(10) . . . . ?
C29 N3 C12 C13 -178.2(6) . . . . ?
C29 N3 C12 C11 0.9(10) . . . . ?
C29 C34 C33 C32 -1.3(13) . . . . ?
C29 C30 C31 C32 -1.5(12) . . . . ?
C14 C19 C18 C17 2.6(13) . . . . ?
C14 C15 C16 C17 1.7(13) . . . . ?
C7 C8 C13 N2 2.3(9) . . . . ?
C7 C8 C13 C12 -176.9(6) . . . . ?
C7 C8 C9 C10 150.1(7) . . . . ?
C7 C14 C15 C16 -179.5(7) . . . . ?
C11 C12 C13 N2 -179.6(6) . . . . ?
C11 C12 C13 C8 -0.4(9) . . . . ?
C22 C23 C24 C25 -1.8(14) . . . . ?
C15 C14 C7 C8 -116.7(8) . . . . ?
C15 C14 C7 C6 65.3(9) . . . . ?
C15 C16 C17 C18 0.1(14) . . . . ?
C21 C20 C25 C26 -177.2(8) . . . . ?
C21 C20 C25 C24 1.7(11) . . . . ?
C21 C22 C23 C24 1.8(13) . . . . ?
C21 C22 C23 C28 -171.4(19) . . . . ?
C21 C22 C23 C28A 166(3) . . . . ?
C18 C19 C14 C7 177.3(7) . . . . ?
C18 C19 C14 C15 -0.9(11) . . . . ?
C26 C25 C24 C23 178.9(9) . . . . ?
C23 C22 C21 C20 -0.1(12) . . . . ?
C23 C22 C21 C27 179.2(8) . . . . ?
C30 C31 C32 C33 -0.4(14) . . . . ?
C30 C31 C32 C37 177.3(9) . . . . ?
C33 C34 C29 N3 -176.1(7) . . . . ?
C33 C34 C29 C30 -0.7(12) . . . . ?
C36 C30 C31 C32 -178.3(9) . . . . ?
C35 C34 C29 N3 3.7(19) . . . . ?
C35 C34 C29 C30 179.1(17) . . . . ?
C35 C34 C33 C32 178.8(18) . . . . ?
C28 C23 C24 C25 171(2) . . . . ?
C35A C34 C29 N3 32(4) . . . . ?
C35A C34 C29 C30 -152(4) . . . . ?
C35A C34 C33 C32 153(3) . . . . ?
C28A C23 C24 C25 -169(3) . . . . ?

_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 -0.360 470.1 139.8 ?
2 0.000 0.500 0.140 470.1 139.8 ?
3 0.250 0.250 0.890 470.1 139.8 ?
4 0.250 0.750 0.390 470.1 139.8 ?
5 0.500 0.000 0.140 470.1 139.8 ?
6 0.500 0.500 0.640 470.1 139.8 ?
7 0.750 0.250 0.390 470.1 139.8 ?
8 0.750 0.750 0.890 470.1 139.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.635
_oxdiff_exptl_absorpt_empirical_full_min 0.511
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.938(7)
2 0.062(7)
#==END
