# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 2112796'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Co F6 N2 O4'
_chemical_formula_sum            'C36 H28 Co F6 N2 O4'
_chemical_formula_weight         725.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3831(2)
_cell_length_b                   16.40050(10)
_cell_length_c                   15.1624(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.3810(10)
_cell_angle_gamma                90
_cell_volume                     3257.69(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14199
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.5380
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1484
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 1 0.0740
7 -7 0 0.0503
7 3 2 0.0636
0 10 2 0.0719
4 9 -3 0.0800
7 -7 -6 0.0724
0 -11 0 0.0836
4 -2 -10 0.0997
3 -9 -5 0.0866
2 5 -8 0.0892
1 10 -4 0.0819
-3 -6 -6 0.0836
-4 5 -5 0.0676
-3 9 -1 0.0721
-5 -6 -3 0.0632
-7 5 -1 0.0596
-5 9 0 0.0660
-3 -9 -3 0.0791
-7 -7 2 0.0541
-7 7 3 0.0507
-7 -7 5 0.0603
-8 5 6 0.0538
-4 -8 6 0.0696
-5 7 7 0.0773
8 0 0 0.0523
8 2 1 0.0568
7 6 -1 0.0721

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.112
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.571
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 120.00   0.50    0.49    --  105.86  45.00 -60.00   52
  2  ω    143.00 178.00   0.50    0.49    --  105.86  45.00 -60.00   70
  3  ω    101.00 176.00   0.50    0.49    --  105.86  30.00 120.00  150
  4  ω     94.00 176.00   0.50    0.49    --  105.86  30.00-120.00  164
  5  ω     93.00 152.00   0.50    0.49    --  105.86  16.00-141.00  118
  6  ω     71.00 102.00   0.50    0.12    --   47.57  16.00-141.00   62
  7  ω     35.00  65.00   0.50    0.12    --   47.57  16.00-141.00   60
  8  ω     39.00 106.00   0.50    0.49    --  105.86 -94.00-120.00  134
  9  ω    -28.00  27.00   0.50    0.12    --  -47.57  16.00-141.00  110
 10  ω    -37.00 -12.00   0.50    0.49    --  -86.25  30.00 -30.00   50
 11  ω    -71.00 -44.00   0.50    0.49    --  -86.25  61.00   0.00   54
 12  ω    -41.00   6.00   0.50    0.12    --  -47.57  38.00   0.00   94
 13  ω    -44.00  22.00   0.50    0.12    --  -47.57  38.00  90.00  132
 14  ω   -141.00 -89.00   0.50    0.49    --  -86.25 -16.00  48.00  104
 15  ω   -108.00 -41.00   0.50    0.12    --  -47.57 -16.00  48.00  134
 16  ω    -67.00 -41.00   0.50    0.12    --  -47.57 125.00-120.00   52
 17  ω     36.00 101.00   0.50    0.49    --  105.86 -77.00-120.00  130
 18  ω     62.00  94.00   0.50    0.49    --  105.86 -77.00 -60.00   64
 19  ω     40.00  69.00   0.50    0.49    --  105.86 -61.00-120.00   58
 20  ω     33.00  69.00   0.50    0.49    --  105.86 -61.00 -60.00   72
 21  ω     33.00  65.00   0.50    0.49    --  105.86 -61.00 -30.00   64
 22  ω     39.00  70.00   0.50    0.49    --  105.86 -61.00  90.00   62
 23  ω    142.00 175.00   0.50    0.49    --  105.86 125.00 120.00   66
 24  ω    113.00 138.00   0.50    0.49    --  105.86 125.00 120.00   50
 25  ω    -23.00   2.00   0.50    0.12    --   47.57 -16.00  48.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6114
_reflns_number_total             6622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.052
_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)+(0.0386P)²+1.2646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
One CF3 group was disordered over two orientations with the fluorine atoms of both 
components to have similar anisotropic displacement parameters
;
_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
2. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F2 \\sim F2A \\sim F3 \\sim F3A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
3. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C22B(H22B), C14A(H14A), C14B(H14B), C4(H4), C15B(H15B), C18A(H18A),
 C22A(H22A), C5(H5), C10(H10), C15A(H15A), C17A(H17A), C6(H6), C9(H9),
 C18B(H18B), C17B(H17B), C8(H8)
4.b Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C24B(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C20B(H20D,
 H20E,H20F)
;
_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 0.52847(2) 0.35798(2) 0.82171(2) 0.01428(7) Uani 1 1 d . . . . .
F2B F -0.05895(7) 0.43053(6) 0.52933(8) 0.0359(3) Uani 1 1 d . . . . .
F3B F -0.05803(7) 0.30233(6) 0.55770(7) 0.0279(2) Uani 1 1 d . . . . .
F1B F -0.01842(7) 0.38852(8) 0.67420(7) 0.0354(3) Uani 1 1 d . . . . .
O2B O 0.55737(8) 0.23612(6) 0.81304(8) 0.0197(2) Uani 1 1 d . . . . .
O1A O 0.64753(8) 0.36670(6) 0.95380(8) 0.0194(2) Uani 1 1 d . . . . .
O2A O 0.50125(8) 0.47984(6) 0.82893(7) 0.0190(2) Uani 1 1 d . . . . .
O1B O 0.41774(8) 0.32598(7) 0.86515(7) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.41447(9) 0.36458(7) 0.66936(9) 0.0149(2) Uani 1 1 d . . . . .
N1 N 0.62016(9) 0.37119(7) 0.74020(9) 0.0150(2) Uani 1 1 d . . . . .
C22B C 0.40819(11) 0.18563(10) 0.82455(11) 0.0227(3) Uani 1 1 d . . . . .
H22B H 0.368154 0.137888 0.816731 0.027 Uiso 1 1 calc R U . . .
C14A C 0.78112(12) 0.30320(9) 0.76978(11) 0.0210(3) Uani 1 1 d . . . . .
H14A H 0.745171 0.261796 0.724803 0.025 Uiso 1 1 calc R U . . .
C14B C 0.24066(11) 0.30801(9) 0.58087(10) 0.0166(3) Uani 1 1 d . . . . .
H14B H 0.265464 0.268201 0.550434 0.020 Uiso 1 1 calc R U . . .
C20A C 0.76485(15) 0.41775(12) 1.10322(13) 0.0364(4) Uani 1 1 d . . . . .
H20A H 0.752748 0.372497 1.139378 0.055 Uiso 1 1 calc R U . . .
H20B H 0.776843 0.467917 1.141459 0.055 Uiso 1 1 calc R U . . .
H20C H 0.824786 0.405690 1.090277 0.055 Uiso 1 1 calc R U . . .
C4 C 0.32083(11) 0.38791(9) 0.42655(11) 0.0185(3) Uani 1 1 d . . . . .
H4 H 0.260785 0.379473 0.436971 0.022 Uiso 1 1 calc R U . . .
C15B C 0.13788(11) 0.30898(9) 0.56373(10) 0.0176(3) Uani 1 1 d . . . . .
H15B H 0.092283 0.269737 0.521961 0.021 Uiso 1 1 calc R U . . .
C18A C 0.78063(11) 0.42934(9) 0.85155(11) 0.0210(3) Uani 1 1 d . . . . .
H18A H 0.744368 0.473744 0.862597 0.025 Uiso 1 1 calc R U . . .
C21B C 0.37275(11) 0.25748(10) 0.84992(11) 0.0206(3) Uani 1 1 d . . . . .
C22A C 0.62449(13) 0.50477(10) 0.98872(11) 0.0236(3) Uani 1 1 d . . . . .
H22A H 0.649424 0.545198 1.037852 0.028 Uiso 1 1 calc R U . . .
C23B C 0.49772(12) 0.17815(9) 0.80972(11) 0.0204(3) Uani 1 1 d . . . . .
C24B C 0.52879(13) 0.09484(10) 0.78916(15) 0.0321(4) Uani 1 1 d . . . . .
H24A H 0.554440 0.099260 0.738678 0.048 Uiso 1 1 calc R U . . .
H24B H 0.469570 0.058347 0.767125 0.048 Uiso 1 1 calc R U . . .
H24C H 0.582545 0.072822 0.848337 0.048 Uiso 1 1 calc R U . . .
C3 C 0.41574(11) 0.38246(9) 0.50217(10) 0.0155(3) Uani 1 1 d . . . . .
C11 C 0.59743(11) 0.38778(9) 0.56598(10) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.45434(11) 0.37090(9) 0.60796(10) 0.0150(3) Uani 1 1 d . . . . .
C23A C 0.54254(11) 0.52608(9) 0.90240(11) 0.0189(3) Uani 1 1 d . . . . .
C7 C 0.49848(11) 0.41268(9) 0.39073(10) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.31432(11) 0.40633(9) 0.33292(11) 0.0201(3) Uani 1 1 d . . . . .
H5 H 0.248777 0.410069 0.280742 0.024 Uiso 1 1 calc R U . . .
C10 C 0.68781(11) 0.40037(9) 0.55659(11) 0.0183(3) Uani 1 1 d . . . . .
H10 H 0.751532 0.396591 0.611177 0.022 Uiso 1 1 calc R U . . .
C19A C 1.05134(14) 0.35370(12) 0.94357(16) 0.0355(4) Uani 1 1 d . . . . .
C13B C 0.30720(11) 0.36548(8) 0.64271(10) 0.0149(3) Uani 1 1 d . . . . .
C16A C 0.93840(12) 0.35861(10) 0.88639(12) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.57004(11) 0.37426(8) 0.64827(10) 0.0146(3) Uani 1 1 d . . . . .
C15A C 0.88638(12) 0.29823(10) 0.82043(12) 0.0237(3) Uani 1 1 d . . . . .
H15A H 0.922657 0.253584 0.809921 0.028 Uiso 1 1 calc R U . . .
C12 C 0.50363(11) 0.39383(8) 0.48310(10) 0.0151(3) Uani 1 1 d . . . . .
C17A C 0.88531(12) 0.42435(10) 0.90131(12) 0.0260(3) Uani 1 1 d . . . . .
H17A H 0.921315 0.465954 0.945953 0.031 Uiso 1 1 calc R U . . .
C6 C 0.39923(11) 0.41902(9) 0.31462(10) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.391529 0.432062 0.250922 0.022 Uiso 1 1 calc R U . . .
C19B C -0.00740(12) 0.37161(10) 0.59191(12) 0.0213(3) Uani 1 1 d . . . . .
C16B C 0.10254(11) 0.36788(9) 0.60827(11) 0.0171(3) Uani 1 1 d . . . . .
C21A C 0.67283(12) 0.42872(10) 1.00869(11) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.68341(11) 0.41899(9) 0.46399(11) 0.0195(3) Uani 1 1 d . . . . .
H9 H 0.745425 0.427630 0.457169 0.023 Uiso 1 1 calc R U . . .
C24A C 0.50087(14) 0.61170(10) 0.89206(12) 0.0269(3) Uani 1 1 d . . . . .
H24D H 0.532519 0.645658 0.858835 0.040 Uiso 1 1 calc R U . . .
H24E H 0.516273 0.634416 0.956373 0.040 Uiso 1 1 calc R U . . .
H24F H 0.426772 0.610629 0.854257 0.040 Uiso 1 1 calc R U . . .
C18B C 0.27151(11) 0.42322(9) 0.68882(11) 0.0180(3) Uani 1 1 d . . . . .
H18B H 0.317523 0.460843 0.733090 0.022 Uiso 1 1 calc R U . . .
C20B C 0.27236(12) 0.25654(11) 0.85950(13) 0.0302(4) Uani 1 1 d . . . . .
H20D H 0.280789 0.283162 0.920201 0.045 Uiso 1 1 calc R U . . .
H20E H 0.250321 0.200024 0.859689 0.045 Uiso 1 1 calc R U . . .
H20F H 0.220800 0.285824 0.804812 0.045 Uiso 1 1 calc R U . . .
C13A C 0.72852(11) 0.36882(9) 0.78502(11) 0.0162(3) Uani 1 1 d . . . . .
C17B C 0.16901(11) 0.42550(9) 0.66989(11) 0.0184(3) Uani 1 1 d . . . . .
H17B H 0.143848 0.466293 0.698841 0.022 Uiso 1 1 calc R U . . .
C8 C 0.59249(11) 0.42510(9) 0.38320(11) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.592788 0.437683 0.322157 0.022 Uiso 1 1 calc R U . . .
F3A F 1.0925(9) 0.2843(6) 0.9312(9) 0.033(2) Uani 0.53(6) 1 d . U P A 1
F1A F 1.0791(11) 0.3678(11) 1.0367(12) 0.058(2) Uani 0.53(6) 1 d . U P A 1
F2A F 1.0996(9) 0.4159(7) 0.9161(16) 0.068(3) Uani 0.53(6) 1 d . U P A 1
F1 F 1.0740(13) 0.341(2) 1.0409(12) 0.066(4) Uani 0.47(6) 1 d . U P A 2
F2 F 1.1013(9) 0.4152(6) 0.9388(18) 0.058(3) Uani 0.47(6) 1 d . U P A 2
F3 F 1.0923(11) 0.2894(9) 0.9213(15) 0.059(4) Uani 0.47(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2B 2.0564(11) . ?
Co1 O1A 2.0329(11) . ?
Co1 O2A 2.0482(11) . ?
Co1 O1B 2.0278(10) . ?
Co1 N2 2.2156(12) . ?
Co1 N1 2.1586(12) . ?
F2B C19B 1.3427(19) . ?
F3B C19B 1.3335(18) . ?
F1B C19B 1.3498(19) . ?
O2B C23B 1.2677(19) . ?
O1A C21A 1.2687(19) . ?
O2A C23A 1.2738(18) . ?
O1B C21B 1.2691(19) . ?
N2 C2 1.2833(19) . ?
N2 C13B 1.4246(18) . ?
N1 C1 1.2788(19) . ?
N1 C13A 1.4204(18) . ?
C22B H22B 0.9500 . ?
C22B C21B 1.399(2) . ?
C22B C23B 1.401(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.389(2) . ?
C14A C13A 1.389(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.391(2) . ?
C14B C13B 1.394(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C21A 1.507(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(2) . ?
C4 C5 1.416(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.390(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.380(2) . ?
C18A C13A 1.393(2) . ?
C21B C20B 1.510(2) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.397(2) . ?
C22A C21A 1.399(2) . ?
C23B C24B 1.510(2) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C3 C2 1.477(2) . ?
C3 C12 1.421(2) . ?
C11 C10 1.380(2) . ?
C11 C1 1.472(2) . ?
C11 C12 1.418(2) . ?
C2 C1 1.5187(19) . ?
C23A C24A 1.509(2) . ?
C7 C12 1.406(2) . ?
C7 C6 1.421(2) . ?
C7 C8 1.418(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.413(2) . ?
C19A C16A 1.495(2) . ?
C19A F3A 1.331(11) . ?
C19A F1A 1.320(17) . ?
C19A F2A 1.391(13) . ?
C19A F1 1.390(18) . ?
C19A F2 1.258(15) . ?
C19A F3 1.318(15) . ?
C13B C18B 1.395(2) . ?
C16A C15A 1.387(2) . ?
C16A C17A 1.393(2) . ?
C15A H15A 0.9500 . ?
C17A H17A 0.9500 . ?
C6 H6 0.9500 . ?
C19B C16B 1.497(2) . ?
C16B C17B 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(2) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C18B H18B 0.9500 . ?
C18B C17B 1.381(2) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C17B H17B 0.9500 . ?
C8 H8 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2B Co1 N2 93.61(4) . . ?
O2B Co1 N1 82.74(4) . . ?
O1A Co1 O2B 91.21(4) . . ?
O1A Co1 O2A 88.88(4) . . ?
O1A Co1 N2 169.60(4) . . ?
O1A Co1 N1 95.26(5) . . ?
O2A Co1 O2B 178.94(4) . . ?
O2A Co1 N2 86.13(4) . . ?
O2A Co1 N1 96.21(4) . . ?
O1B Co1 O2B 88.62(4) . . ?
O1B Co1 O1A 98.82(4) . . ?
O1B Co1 O2A 92.41(4) . . ?
O1B Co1 N2 90.51(4) . . ?
O1B Co1 N1 163.62(5) . . ?
N1 Co1 N2 76.25(5) . . ?
C23B O2B Co1 125.46(10) . . ?
C21A O1A Co1 126.84(10) . . ?
C23A O2A Co1 126.68(10) . . ?
C21B O1B Co1 125.43(10) . . ?
C2 N2 Co1 113.60(10) . . ?
C2 N2 C13B 123.32(12) . . ?
C13B N2 Co1 123.02(9) . . ?
C1 N1 Co1 115.17(10) . . ?
C1 N1 C13A 122.41(13) . . ?
C13A N1 Co1 122.16(9) . . ?
C21B C22B H22B 117.2 . . ?
C21B C22B C23B 125.53(14) . . ?
C23B C22B H22B 117.2 . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C13A C14A C15A 119.87(14) . . ?
C15B C14B H14B 120.0 . . ?
C15B C14B C13B 119.97(13) . . ?
C13B C14B H14B 120.0 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A H20C 109.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.77(13) . . ?
C5 C4 H4 120.6 . . ?
C14B C15B H15B 120.3 . . ?
C16B C15B C14B 119.39(13) . . ?
C16B C15B H15B 120.3 . . ?
C17A C18A H18A 120.2 . . ?
C17A C18A C13A 119.54(14) . . ?
C13A C18A H18A 120.2 . . ?
O1B C21B C22B 125.40(14) . . ?
O1B C21B C20B 115.31(15) . . ?
C22B C21B C20B 119.28(14) . . ?
C23A C22A H22A 117.4 . . ?
C23A C22A C21A 125.28(14) . . ?
C21A C22A H22A 117.4 . . ?
O2B C23B C22B 125.43(15) . . ?
O2B C23B C24B 115.71(14) . . ?
C22B C23B C24B 118.86(14) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C4 C3 C2 135.39(13) . . ?
C4 C3 C12 118.81(13) . . ?
C12 C3 C2 105.71(12) . . ?
C10 C11 C1 134.65(13) . . ?
C10 C11 C12 119.35(13) . . ?
C12 C11 C1 105.80(12) . . ?
N2 C2 C3 135.89(13) . . ?
N2 C2 C1 117.03(13) . . ?
C3 C2 C1 106.89(12) . . ?
O2A C23A C22A 125.38(14) . . ?
O2A C23A C24A 116.19(13) . . ?
C22A C23A C24A 118.39(14) . . ?
C12 C7 C6 116.56(13) . . ?
C12 C7 C8 116.87(13) . . ?
C8 C7 C6 126.56(13) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.53(13) . . ?
C6 C5 H5 118.7 . . ?
C11 C10 H10 120.8 . . ?
C11 C10 C9 118.50(13) . . ?
C9 C10 H10 120.8 . . ?
F3A C19A C16A 113.9(5) . . ?
F3A C19A F2A 106.2(8) . . ?
F1A C19A C16A 112.8(7) . . ?
F1A C19A F3A 110.2(8) . . ?
F1A C19A F2A 102.9(8) . . ?
F2A C19A C16A 110.1(6) . . ?
F1 C19A C16A 110.3(8) . . ?
F2 C19A C16A 115.7(7) . . ?
F2 C19A F1 107.1(10) . . ?
F2 C19A F3 107.6(8) . . ?
F3 C19A C16A 112.8(6) . . ?
F3 C19A F1 102.5(10) . . ?
C14B C13B N2 123.11(13) . . ?
C14B C13B C18B 120.25(13) . . ?
C18B C13B N2 116.40(13) . . ?
C15A C16A C19A 120.90(15) . . ?
C15A C16A C17A 120.08(14) . . ?
C17A C16A C19A 119.01(15) . . ?
N1 C1 C11 134.59(14) . . ?
N1 C1 C2 117.92(13) . . ?
C11 C1 C2 107.25(12) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A C14A 119.83(15) . . ?
C16A C15A H15A 120.1 . . ?
C11 C12 C3 114.30(13) . . ?
C7 C12 C3 123.10(13) . . ?
C7 C12 C11 122.55(13) . . ?
C18A C17A C16A 120.31(15) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.20(13) . . ?
C5 C6 H6 119.9 . . ?
F2B C19B F1B 105.31(13) . . ?
F2B C19B C16B 112.57(13) . . ?
F3B C19B F2B 106.54(13) . . ?
F3B C19B F1B 106.32(13) . . ?
F3B C19B C16B 113.54(13) . . ?
F1B C19B C16B 111.98(13) . . ?
C15B C16B C19B 121.40(13) . . ?
C15B C16B C17B 120.65(14) . . ?
C17B C16B C19B 117.94(13) . . ?
O1A C21A C20A 115.44(14) . . ?
O1A C21A C22A 126.19(14) . . ?
C22A C21A C20A 118.36(14) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.42(14) . . ?
C8 C9 H9 118.8 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C13B C18B H18B 120.1 . . ?
C17B C18B C13B 119.76(14) . . ?
C17B C18B H18B 120.1 . . ?
C21B C20B H20D 109.5 . . ?
C21B C20B H20E 109.5 . . ?
C21B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C14A C13A N1 120.48(13) . . ?
C14A C13A C18A 120.36(14) . . ?
C18A C13A N1 118.88(13) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 119.93(14) . . ?
C18B C17B H17B 120.0 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.31(13) . . ?
C9 C8 H8 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2B C23B C22B -9.2(2) . . . . ?
Co1 O2B C23B C24B 171.59(11) . . . . ?
Co1 O1A C21A C20A 179.84(12) . . . . ?
Co1 O1A C21A C22A -1.0(2) . . . . ?
Co1 O2A C23A C22A 9.0(2) . . . . ?
Co1 O2A C23A C24A -173.58(10) . . . . ?
Co1 O1B C21B C22B 18.1(2) . . . . ?
Co1 O1B C21B C20B -161.05(10) . . . . ?
Co1 N2 C2 C3 -175.22(14) . . . . ?
Co1 N2 C2 C1 -1.00(15) . . . . ?
Co1 N2 C13B C14B -122.54(13) . . . . ?
Co1 N2 C13B C18B 51.79(16) . . . . ?
Co1 N1 C1 C11 175.35(13) . . . . ?
Co1 N1 C1 C2 1.76(16) . . . . ?
Co1 N1 C13A C14A 110.13(14) . . . . ?
Co1 N1 C13A C18A -63.83(16) . . . . ?
F2B C19B C16B C15B -101.93(17) . . . . ?
F2B C19B C16B C17B 78.11(18) . . . . ?
F3B C19B C16B C15B 19.2(2) . . . . ?
F3B C19B C16B C17B -160.74(14) . . . . ?
F1B C19B C16B C15B 139.64(15) . . . . ?
F1B C19B C16B C17B -40.32(19) . . . . ?
N2 C2 C1 N1 -0.49(19) . . . . ?
N2 C2 C1 C11 -175.72(12) . . . . ?
N2 C13B C18B C17B -177.21(13) . . . . ?
C14B C15B C16B C19B 179.83(14) . . . . ?
C14B C15B C16B C17B -0.2(2) . . . . ?
C14B C13B C18B C17B -2.7(2) . . . . ?
C4 C3 C2 N2 -3.1(3) . . . . ?
C4 C3 C2 C1 -177.72(16) . . . . ?
C4 C3 C12 C11 179.40(13) . . . . ?
C4 C3 C12 C7 1.8(2) . . . . ?
C4 C5 C6 C7 1.0(2) . . . . ?
C15B C14B C13B N2 175.18(13) . . . . ?
C15B C14B C13B C18B 1.1(2) . . . . ?
C15B C16B C17B C18B -1.4(2) . . . . ?
C21B C22B C23B O2B -3.2(3) . . . . ?
C21B C22B C23B C24B 175.95(15) . . . . ?
C23B C22B C21B O1B -1.6(3) . . . . ?
C23B C22B C21B C20B 177.58(15) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C3 C2 C1 N1 175.31(12) . . . . ?
C3 C2 C1 C11 0.08(15) . . . . ?
C11 C10 C9 C8 0.1(2) . . . . ?
C2 N2 C13B C14B 60.5(2) . . . . ?
C2 N2 C13B C18B -125.22(15) . . . . ?
C2 C3 C12 C11 2.31(17) . . . . ?
C2 C3 C12 C7 -175.30(13) . . . . ?
C23A C22A C21A O1A -3.1(3) . . . . ?
C23A C22A C21A C20A 176.00(17) . . . . ?
C5 C4 C3 C2 174.71(15) . . . . ?
C5 C4 C3 C12 -1.3(2) . . . . ?
C10 C11 C1 N1 1.9(3) . . . . ?
C10 C11 C1 C2 175.93(16) . . . . ?
C10 C11 C12 C3 -177.93(13) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C10 C9 C8 C7 0.1(2) . . . . ?
C19A C16A C15A C14A 178.52(17) . . . . ?
C19A C16A C17A C18A -178.18(17) . . . . ?
C13B N2 C2 C3 2.0(3) . . . . ?
C13B N2 C2 C1 176.26(12) . . . . ?
C13B C14B C15B C16B 0.4(2) . . . . ?
C13B C18B C17B C16B 2.9(2) . . . . ?
C1 N1 C13A C14A -63.74(19) . . . . ?
C1 N1 C13A C18A 122.31(16) . . . . ?
C1 C11 C10 C9 -174.11(15) . . . . ?
C1 C11 C12 C3 -2.26(17) . . . . ?
C1 C11 C12 C7 175.37(13) . . . . ?
C15A C14A C13A N1 -174.49(14) . . . . ?
C15A C14A C13A C18A -0.6(2) . . . . ?
C15A C16A C17A C18A 0.8(3) . . . . ?
C12 C3 C2 N2 173.26(16) . . . . ?
C12 C3 C2 C1 -1.36(15) . . . . ?
C12 C11 C10 C9 0.0(2) . . . . ?
C12 C11 C1 N1 -172.84(16) . . . . ?
C12 C11 C1 C2 1.24(15) . . . . ?
C12 C7 C6 C5 -0.5(2) . . . . ?
C12 C7 C8 C9 -0.3(2) . . . . ?
C17A C18A C13A N1 174.94(14) . . . . ?
C17A C18A C13A C14A 1.0(2) . . . . ?
C17A C16A C15A C14A -0.4(3) . . . . ?
C6 C7 C12 C3 -0.9(2) . . . . ?
C6 C7 C12 C11 -178.28(13) . . . . ?
C6 C7 C8 C9 178.26(14) . . . . ?
C19B C16B C17B C18B 178.52(14) . . . . ?
C21A C22A C23A O2A -1.3(3) . . . . ?
C21A C22A C23A C24A -178.66(16) . . . . ?
C13A N1 C1 C11 -10.4(2) . . . . ?
C13A N1 C1 C2 176.02(12) . . . . ?
C13A C14A C15A C16A 0.4(2) . . . . ?
C13A C18A C17A C16A -1.1(3) . . . . ?
C8 C7 C12 C3 177.87(13) . . . . ?
C8 C7 C12 C11 0.4(2) . . . . ?
C8 C7 C6 C5 -179.09(15) . . . . ?
F3A C19A C16A C15A -5.9(7) . . . . ?
F3A C19A C16A C17A 173.1(7) . . . . ?
F1A C19A C16A C15A -132.4(9) . . . . ?
F1A C19A C16A C17A 46.6(9) . . . . ?
F2A C19A C16A C15A 113.3(9) . . . . ?
F2A C19A C16A C17A -67.7(9) . . . . ?
F1 C19A C16A C15A -111.8(16) . . . . ?
F1 C19A C16A C17A 67.2(16) . . . . ?
F2 C19A C16A C15A 126.5(12) . . . . ?
F2 C19A C16A C17A -54.5(12) . . . . ?
F3 C19A C16A C15A 2.1(11) . . . . ?
F3 C19A C16A C17A -178.9(11) . . . . ?



_olex2_submission_special_instructions 
;
'No special instructions were received'
;
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 2112798'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28.23 Cl2 Co N2 O4.12'
_chemical_formula_sum            'C34 H28.23 Cl2 Co N2 O4.12'
_chemical_formula_weight         660.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.32350(10)
_cell_length_b                   20.2915(2)
_cell_length_c                   12.52390(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.6520(10)
_cell_angle_gamma                90
_cell_volume                     3077.79(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13248
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0410
_cell_measurement_theta_min      4.2180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.310
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1361
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -8 0.0747
-3 1 8 0.0747
-2 13 -1 0.1111
-6 6 -2 0.0831
-6 -7 -2 0.1231
5 10 1 0.1044
7 5 2 0.0930
-7 -5 5 0.0827
-7 0 4 0.0710
7 2 -4 0.0776
6 6 -5 0.0876
6 0 -6 0.0678
-6 3 6 0.0694
-5 -4 6 0.0738
2 0 -8 0.0697
0 -7 7 0.0928
-2 1 8 0.0757
-3 6 7 0.0868
-2 12 1 0.1050
2 -13 0 0.1094
-5 5 -5 0.0904
2 11 4 0.0986
4 4 6 0.0884
4 -8 4 0.0913
-4 -6 -5 0.1221
5 5 4 0.0877
4 8 4 0.0920
-7 7 0 0.0773
5 -10 1 0.0958
8 0 0 0.0977
-7 -7 3 0.0905
-8 -3 3 0.0793
5 -10 0 0.0946
-6 8 1 0.0808
-7 3 4 0.0645
-5 6 6 0.0815
-5 3 7 0.0707
1 -3 -8 0.0833

_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.550
_diffrn_reflns_theta_min         4.201
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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     79.00 104.00   0.50    0.08    --   47.57  23.00 -81.00   50
  2  ω    139.00 173.00   0.50    0.33    --  105.86 125.00 -30.00   68
  3  ω     99.00 128.00   0.50    0.33    --  105.86 125.00 -30.00   58
  4  ω     93.00 178.00   0.50    0.33    --  105.86  23.00 -81.00  170
  5  ω     81.00 107.00   0.50    0.33    --  105.86-125.00-180.00   52
  6  ω     50.00  76.00   0.50    0.33    --  105.86-125.00-180.00   52
  7  ω     36.00  61.00   0.50    0.33    --  105.86-125.00  30.00   50
  8  ω     37.00  62.00   0.50    0.33    --  105.86-125.00  90.00   50
  9  ω     68.00 111.00   0.50    0.33    --  105.86-125.00  30.00   86
 10  ω     33.00 101.00   0.50    0.33    --  105.86 -77.00   0.00  136
 11  ω     33.00  68.00   0.50    0.33    --  105.86 -61.00  60.00   70
 12  ω     33.00  67.00   0.50    0.33    --  105.86 -61.00 120.00   68
 13  ω     37.00  63.00   0.50    0.33    --  105.86 -61.00 150.00   52
 14  ω      0.00  28.00   0.50    0.08    --   47.57 -23.00 113.00   56
 15  ω     37.00  64.00   0.50    0.33    --  105.86 -61.00 -60.00   54
 16  ω     33.00  71.00   0.50    0.33    --  105.86 -61.00 -90.00   76
 17  ω     33.00  71.00   0.50    0.33    --  105.86 -61.00-180.00   76
 18  ω    -29.00  21.00   0.50    0.08    --  -47.57  23.00 -81.00  100
 19  ω    -51.00 -15.00   0.50    0.33    --  -86.25  45.00 -90.00   72
 20  ω    -30.00  28.00   0.50    0.08    --  -47.57  19.00 -30.00  116
 21  ω    -37.00 -12.00   0.50    0.33    --  -86.25  30.00-150.00   50
 22  ω    -71.00 -13.00   0.50    0.33    --  -86.25  61.00  60.00  116
 23  ω    -48.00 -23.00   0.50    0.33    --  -86.25  45.00 120.00   50
 24  ω    -37.00 -12.00   0.50    0.33    --  -86.25  30.00  60.00   50
 25  ω    -29.00  17.00   0.50    0.08    --  -47.57  19.00  60.00   92
 26  ω   -100.00 -38.00   0.50    0.08    --  -47.57 -23.00 113.00  124
 27  ω   -123.00 -81.00   0.50    0.33    --  -86.25 -23.00 113.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5730
_reflns_number_total             6207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     379
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.014
_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)+(0.0411P)²+1.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0821
_refine_special_details          
;
H2O was found to be present and the occupany refined freely, to give an occupancy of approximately 0.1.
;
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(1)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C21B(H21B), C9(H9), C15B(H15B), C21A(H21A), C8(H8), C6(H6), C15A(H15A),
 C5(H5), C17A(H17A), C17B(H17B), C18B(H18B), C18A(H18A), C10(H10), C14B(H14B),
 C14A(H14A), C4(H4)
4.c Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C23B(H23A,H23B,H23C), C19B(H19D,H19E,H19F), C23A(H23D,
 H23E,H23F)
;
_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 0.40920(2) 0.31424(2) 0.67599(2) 0.01707(8) Uani 1 1 d . . . . .
Cl1B Cl 0.99699(4) 0.22825(2) 0.78179(4) 0.03555(12) Uani 1 1 d . . . . .
Cl1A Cl -0.11932(4) 0.47571(3) 0.65517(4) 0.03735(12) Uani 1 1 d . . . . .
O2A O 0.44377(12) 0.36475(6) 0.54479(10) 0.0311(3) Uani 1 1 d . . . . .
O1B O 0.47816(10) 0.22910(6) 0.63734(10) 0.0233(3) Uani 1 1 d . . . . .
O1A O 0.25534(10) 0.29440(6) 0.58884(10) 0.0254(3) Uani 1 1 d . . . . .
O2B O 0.35993(10) 0.26648(5) 0.80473(9) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.56194(11) 0.35651(7) 0.76228(11) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.35512(11) 0.40456(6) 0.74176(11) 0.0181(3) Uani 1 1 d . . . . .
C19A C 0.08443(19) 0.31581(12) 0.4749(2) 0.0467(6) Uani 1 1 d . . . . .
H19A H 0.070225 0.276521 0.428934 0.070 Uiso 1 1 calc R U . . .
H19B H 0.050411 0.354281 0.434730 0.070 Uiso 1 1 calc R U . . .
H19C H 0.052828 0.309654 0.540502 0.070 Uiso 1 1 calc R U . . .
C21B C 0.37716(14) 0.15906(8) 0.73456(14) 0.0237(3) Uani 1 1 d . . . . .
H21B H 0.352468 0.114895 0.738033 0.028 Uiso 1 1 calc R U . . .
C13B C 0.66773(13) 0.32658(8) 0.76913(13) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.44310(13) 0.50693(8) 0.83992(12) 0.0179(3) Uani 1 1 d . . . . .
C9 C 0.40962(15) 0.61514(8) 0.90498(13) 0.0233(3) Uani 1 1 d . . . . .
H9 H 0.358912 0.649322 0.912566 0.028 Uiso 1 1 calc R U . . .
C1 C 0.43410(13) 0.44091(8) 0.78968(12) 0.0173(3) Uani 1 1 d . . . . .
C15B C 0.83436(14) 0.28002(8) 0.87347(14) 0.0222(3) Uani 1 1 d . . . . .
H15B H 0.879066 0.269069 0.941353 0.027 Uiso 1 1 calc R U . . .
C22B C 0.33949(13) 0.20523(8) 0.80299(13) 0.0200(3) Uani 1 1 d . . . . .
C21A C 0.25977(19) 0.36969(10) 0.44585(16) 0.0372(5) Uani 1 1 d . . . . .
H21A H 0.214558 0.390370 0.385480 0.045 Uiso 1 1 calc R U . . .
C16B C 0.86857(14) 0.26542(8) 0.77733(15) 0.0238(4) Uani 1 1 d . . . . .
C16A C 0.02071(14) 0.45626(9) 0.68099(14) 0.0248(4) Uani 1 1 d . . . . .
C13A C 0.24247(13) 0.42483(8) 0.72237(13) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.52025(16) 0.62491(8) 0.94514(14) 0.0247(4) Uani 1 1 d . . . . .
H8 H 0.544359 0.664929 0.981231 0.030 Uiso 1 1 calc R U . . .
C6 C 0.71444(16) 0.57887(9) 0.96781(15) 0.0273(4) Uani 1 1 d . . . . .
H6 H 0.746814 0.617281 1.003694 0.033 Uiso 1 1 calc R U . . .
C15A C 0.05629(14) 0.40213(9) 0.74536(15) 0.0249(4) Uani 1 1 d . . . . .
H15A H 0.005290 0.376653 0.776296 0.030 Uiso 1 1 calc R U . . .
C5 C 0.78043(15) 0.52688(9) 0.95007(15) 0.0281(4) Uani 1 1 d . . . . .
H5 H 0.857808 0.530101 0.975410 0.034 Uiso 1 1 calc R U . . .
C17A C 0.09340(15) 0.49391(8) 0.63473(14) 0.0240(4) Uani 1 1 d . . . . .
H17A H 0.067220 0.530161 0.589178 0.029 Uiso 1 1 calc R U . . .
C17B C 0.80331(16) 0.27919(10) 0.67736(15) 0.0298(4) Uani 1 1 d . . . . .
H17B H 0.828072 0.267988 0.612214 0.036 Uiso 1 1 calc R U . . .
C2 C 0.54992(13) 0.41341(8) 0.80290(12) 0.0177(3) Uani 1 1 d . . . . .
C23B C 0.27386(16) 0.17972(9) 0.88447(16) 0.0294(4) Uani 1 1 d . . . . .
H23A H 0.324018 0.159888 0.945921 0.044 Uiso 1 1 calc R U . . .
H23B H 0.221174 0.146435 0.850001 0.044 Uiso 1 1 calc R U . . .
H23C H 0.233672 0.216236 0.910517 0.044 Uiso 1 1 calc R U . . .
C18B C 0.70173(15) 0.30940(9) 0.67295(14) 0.0259(4) Uani 1 1 d . . . . .
H18B H 0.655727 0.318296 0.604855 0.031 Uiso 1 1 calc R U . . .
C12 C 0.55671(14) 0.51721(8) 0.87983(13) 0.0189(3) Uani 1 1 d . . . . .
C18A C 0.20533(14) 0.47816(8) 0.65559(14) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.256092 0.503688 0.624397 0.026 Uiso 1 1 calc R U . . .
C10 C 0.36897(15) 0.55587(8) 0.85278(13) 0.0209(3) Uani 1 1 d . . . . .
H10 H 0.292104 0.549924 0.827118 0.025 Uiso 1 1 calc R U . . .
C20A C 0.20793(16) 0.32659(9) 0.50671(15) 0.0309(4) Uani 1 1 d . . . . .
C3 C 0.62519(14) 0.46382(8) 0.86071(13) 0.0193(3) Uani 1 1 d . . . . .
C22A C 0.3719(2) 0.38542(9) 0.46507(15) 0.0341(5) Uani 1 1 d . . . . .
C7 C 0.59819(15) 0.57551(8) 0.93283(13) 0.0221(3) Uani 1 1 d . . . . .
C19B C 0.49607(19) 0.11552(10) 0.60905(18) 0.0392(5) Uani 1 1 d . . . . .
H19D H 0.486359 0.123323 0.530632 0.059 Uiso 1 1 calc R U . . .
H19E H 0.458450 0.074611 0.622359 0.059 Uiso 1 1 calc R U . . .
H19F H 0.574962 0.111737 0.639670 0.059 Uiso 1 1 calc R U . . .
C14B C 0.73344(14) 0.31098(8) 0.86891(14) 0.0208(3) Uani 1 1 d . . . . .
H14B H 0.708788 0.321667 0.934325 0.025 Uiso 1 1 calc R U . . .
C23A C 0.4145(3) 0.43171(11) 0.38789(19) 0.0545(7) Uani 1 1 d . . . . .
H23D H 0.421186 0.476200 0.418854 0.082 Uiso 1 1 calc R U . . .
H23E H 0.362980 0.432351 0.318197 0.082 Uiso 1 1 calc R U . . .
H23F H 0.487064 0.416612 0.376535 0.082 Uiso 1 1 calc R U . . .
C20B C 0.44743(14) 0.17237(9) 0.66218(14) 0.0240(4) Uani 1 1 d . . . . .
C14A C 0.16763(14) 0.38559(8) 0.76406(14) 0.0220(3) Uani 1 1 d . . . . .
H14A H 0.192662 0.347457 0.805359 0.026 Uiso 1 1 calc R U . . .
C4 C 0.73762(14) 0.46877(9) 0.89557(14) 0.0238(4) Uani 1 1 d . . . . .
H4 H 0.785350 0.433937 0.883303 0.029 Uiso 1 1 calc R U . . .
O1 O 0.6132(9) 0.2061(6) 0.4873(9) 0.029(4) Uiso 0.116(5) 1 d G . P . .
H1A H 0.566277 0.182092 0.510979 0.044 Uiso 0.116(5) 1 d G U P . .
H1B H 0.574474 0.231131 0.440776 0.044 Uiso 0.116(5) 1 d G U 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 O2A 2.0470(13) . ?
Co1 O1B 2.0233(12) . ?
Co1 O1A 2.0454(12) . ?
Co1 O2B 2.0663(12) . ?
Co1 N2 2.1667(14) . ?
Co1 N1 2.1642(14) . ?
Cl1B C16B 1.7446(17) . ?
Cl1A C16A 1.7413(18) . ?
O2A C22A 1.277(2) . ?
O1B C20B 1.269(2) . ?
O1A C20A 1.266(2) . ?
O2B C22B 1.268(2) . ?
N2 C13B 1.426(2) . ?
N2 C2 1.281(2) . ?
N1 C1 1.279(2) . ?
N1 C13A 1.425(2) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A C20A 1.516(3) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.405(2) . ?
C21B C20B 1.391(3) . ?
C13B C18B 1.391(2) . ?
C13B C14B 1.394(2) . ?
C11 C1 1.475(2) . ?
C11 C12 1.412(2) . ?
C11 C10 1.379(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(3) . ?
C9 C10 1.416(2) . ?
C1 C2 1.513(2) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.379(2) . ?
C15B C14B 1.385(2) . ?
C22B C23B 1.506(3) . ?
C21A H21A 0.9500 . ?
C21A C20A 1.391(3) . ?
C21A C22A 1.395(3) . ?
C16B C17B 1.386(3) . ?
C16A C15A 1.385(3) . ?
C16A C17A 1.383(3) . ?
C13A C18A 1.392(2) . ?
C13A C14A 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.416(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.375(3) . ?
C6 C7 1.420(3) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.390(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.415(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.393(2) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.386(3) . ?
C2 C3 1.477(2) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C18B H18B 0.9500 . ?
C12 C3 1.420(2) . ?
C12 C7 1.406(2) . ?
C18A H18A 0.9500 . ?
C10 H10 0.9500 . ?
C3 C4 1.377(2) . ?
C22A C23A 1.510(3) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C19B C20B 1.510(3) . ?
C14B H14B 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C14A H14A 0.9500 . ?
C4 H4 0.9500 . ?
O1 H1A 0.8504 . ?
O1 H1B 0.8502 . ?

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
O2A Co1 O2B 174.83(5) . . ?
O2A Co1 N2 84.93(5) . . ?
O2A Co1 N1 90.35(5) . . ?
O1B Co1 O2A 94.38(5) . . ?
O1B Co1 O1A 95.35(5) . . ?
O1B Co1 O2B 89.04(5) . . ?
O1B Co1 N2 95.32(5) . . ?
O1B Co1 N1 170.62(5) . . ?
O1A Co1 O2A 88.86(5) . . ?
O1A Co1 O2B 86.96(5) . . ?
O1A Co1 N2 168.03(5) . . ?
O1A Co1 N1 92.84(5) . . ?
O2B Co1 N2 98.62(5) . . ?
O2B Co1 N1 86.82(5) . . ?
N1 Co1 N2 77.01(5) . . ?
C22A O2A Co1 125.07(14) . . ?
C20B O1B Co1 123.96(12) . . ?
C20A O1A Co1 125.09(13) . . ?
C22B O2B Co1 122.18(11) . . ?
C13B N2 Co1 124.16(10) . . ?
C2 N2 Co1 113.66(11) . . ?
C2 N2 C13B 122.09(14) . . ?
C1 N1 Co1 113.94(11) . . ?
C1 N1 C13A 123.12(14) . . ?
C13A N1 Co1 122.57(10) . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
C22B C21B H21B 117.1 . . ?
C20B C21B H21B 117.1 . . ?
C20B C21B C22B 125.72(16) . . ?
C18B C13B N2 118.22(15) . . ?
C18B C13B C14B 120.09(15) . . ?
C14B C13B N2 121.57(15) . . ?
C12 C11 C1 106.05(14) . . ?
C10 C11 C1 134.79(15) . . ?
C10 C11 C12 119.15(15) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.19(16) . . ?
C10 C9 H9 118.9 . . ?
N1 C1 C11 135.60(15) . . ?
N1 C1 C2 117.34(14) . . ?
C11 C1 C2 107.05(13) . . ?
C16B C15B H15B 120.7 . . ?
C16B C15B C14B 118.58(16) . . ?
C14B C15B H15B 120.7 . . ?
O2B C22B C21B 125.25(16) . . ?
O2B C22B C23B 117.08(15) . . ?
C21B C22B C23B 117.61(15) . . ?
C20A C21A H21A 116.9 . . ?
C20A C21A C22A 126.16(17) . . ?
C22A C21A H21A 116.9 . . ?
C15B C16B Cl1B 119.12(14) . . ?
C15B C16B C17B 121.69(16) . . ?
C17B C16B Cl1B 119.19(14) . . ?
C15A C16A Cl1A 118.96(14) . . ?
C17A C16A Cl1A 119.56(14) . . ?
C17A C16A C15A 121.46(16) . . ?
C18A C13A N1 121.90(15) . . ?
C14A C13A N1 117.60(14) . . ?
C14A C13A C18A 120.21(15) . . ?
C9 C8 H8 119.9 . . ?
C9 C8 C7 120.25(16) . . ?
C7 C8 H8 119.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.42(16) . . ?
C7 C6 H6 119.8 . . ?
C16A C15A H15A 120.5 . . ?
C16A C15A C14A 119.09(17) . . ?
C14A C15A H15A 120.5 . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C4 122.58(16) . . ?
C4 C5 H5 118.7 . . ?
C16A C17A H17A 120.3 . . ?
C16A C17A C18A 119.36(16) . . ?
C18A C17A H17A 120.3 . . ?
C16B C17B H17B 120.2 . . ?
C16B C17B C18B 119.63(17) . . ?
C18B C17B H17B 120.2 . . ?
N2 C2 C1 117.70(14) . . ?
N2 C2 C3 135.27(16) . . ?
C3 C2 C1 107.00(14) . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C13B C18B H18B 120.3 . . ?
C17B C18B C13B 119.40(16) . . ?
C17B C18B H18B 120.3 . . ?
C11 C12 C3 114.12(14) . . ?
C7 C12 C11 122.79(16) . . ?
C7 C12 C3 123.08(16) . . ?
C13A C18A C17A 119.68(16) . . ?
C13A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C11 C10 C9 118.71(16) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
O1A C20A C19A 115.4(2) . . ?
O1A C20A C21A 125.44(19) . . ?
C21A C20A C19A 119.16(18) . . ?
C12 C3 C2 105.78(14) . . ?
C4 C3 C2 135.19(16) . . ?
C4 C3 C12 119.03(15) . . ?
O2A C22A C21A 125.58(18) . . ?
O2A C22A C23A 115.5(2) . . ?
C21A C22A C23A 118.87(19) . . ?
C8 C7 C6 126.74(16) . . ?
C12 C7 C8 116.89(16) . . ?
C12 C7 C6 116.37(16) . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B C13B 120.55(16) . . ?
C15B C14B H14B 119.7 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
O1B C20B C21B 125.88(16) . . ?
O1B C20B C19B 115.11(17) . . ?
C21B C20B C19B 118.99(17) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.06(16) . . ?
C15A C14A H14A 120.0 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.50(17) . . ?
C3 C4 H4 120.7 . . ?
H1A O1 H1B 104.4 . . ?

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 O2A C22A C21A -9.3(3) . . . . ?
Co1 O2A C22A C23A 169.49(14) . . . . ?
Co1 O1B C20B C21B -12.1(2) . . . . ?
Co1 O1B C20B C19B 169.82(12) . . . . ?
Co1 O1A C20A C19A -163.45(13) . . . . ?
Co1 O1A C20A C21A 16.5(3) . . . . ?
Co1 O2B C22B C21B 20.2(2) . . . . ?
Co1 O2B C22B C23B -162.69(11) . . . . ?
Co1 N2 C13B C18B 54.46(19) . . . . ?
Co1 N2 C13B C14B -121.68(14) . . . . ?
Co1 N2 C2 C1 2.54(18) . . . . ?
Co1 N2 C2 C3 -175.09(15) . . . . ?
Co1 N1 C1 C11 174.98(15) . . . . ?
Co1 N1 C1 C2 -5.72(17) . . . . ?
Co1 N1 C13A C18A -109.19(15) . . . . ?
Co1 N1 C13A C14A 64.71(18) . . . . ?
Cl1B C16B C17B C18B -179.26(15) . . . . ?
Cl1A C16A C15A C14A 178.54(13) . . . . ?
Cl1A C16A C17A C18A -179.98(13) . . . . ?
N2 C13B C18B C17B -178.86(16) . . . . ?
N2 C13B C14B C15B 177.93(15) . . . . ?
N2 C2 C3 C12 177.88(18) . . . . ?
N2 C2 C3 C4 -1.7(3) . . . . ?
N1 C1 C2 N2 2.2(2) . . . . ?
N1 C1 C2 C3 -179.53(14) . . . . ?
N1 C13A C18A C17A 176.69(15) . . . . ?
N1 C13A C14A C15A -178.44(15) . . . . ?
C13B N2 C2 C1 179.21(14) . . . . ?
C13B N2 C2 C3 1.6(3) . . . . ?
C11 C1 C2 N2 -178.29(14) . . . . ?
C11 C1 C2 C3 -0.04(17) . . . . ?
C11 C12 C3 C2 -0.10(18) . . . . ?
C11 C12 C3 C4 179.55(15) . . . . ?
C11 C12 C7 C8 0.0(2) . . . . ?
C11 C12 C7 C6 -179.59(15) . . . . ?
C9 C8 C7 C6 178.72(17) . . . . ?
C9 C8 C7 C12 -0.8(2) . . . . ?
C1 N1 C13A C18A 63.4(2) . . . . ?
C1 N1 C13A C14A -122.67(17) . . . . ?
C1 C11 C12 C3 0.07(18) . . . . ?
C1 C11 C12 C7 179.47(15) . . . . ?
C1 C11 C10 C9 -178.56(16) . . . . ?
C1 C2 C3 C12 0.08(17) . . . . ?
C1 C2 C3 C4 -179.48(18) . . . . ?
C15B C16B C17B C18B 1.1(3) . . . . ?
C22B C21B C20B O1B -8.7(3) . . . . ?
C22B C21B C20B C19B 169.32(17) . . . . ?
C16B C15B C14B C13B 0.4(3) . . . . ?
C16B C17B C18B C13B 1.2(3) . . . . ?
C16A C15A C14A C13A 2.8(3) . . . . ?
C16A C17A C18A C13A 0.1(3) . . . . ?
C13A N1 C1 C11 1.8(3) . . . . ?
C13A N1 C1 C2 -178.92(14) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C6 C5 C4 C3 -1.1(3) . . . . ?
C15A C16A C17A C18A -1.7(3) . . . . ?
C5 C6 C7 C8 -179.85(17) . . . . ?
C5 C6 C7 C12 -0.4(2) . . . . ?
C17A C16A C15A C14A 0.3(3) . . . . ?
C2 N2 C13B C18B -121.85(18) . . . . ?
C2 N2 C13B C14B 62.0(2) . . . . ?
C2 C3 C4 C5 -179.96(17) . . . . ?
C18B C13B C14B C15B 1.9(3) . . . . ?
C12 C11 C1 N1 179.33(18) . . . . ?
C12 C11 C1 C2 -0.02(16) . . . . ?
C12 C11 C10 C9 0.5(2) . . . . ?
C12 C3 C4 C5 0.5(2) . . . . ?
C18A C13A C14A C15A -4.4(2) . . . . ?
C10 C11 C1 N1 -1.5(3) . . . . ?
C10 C11 C1 C2 179.13(17) . . . . ?
C10 C11 C12 C3 -179.23(14) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C10 C9 C8 C7 1.5(3) . . . . ?
C20A C21A C22A O2A -3.3(3) . . . . ?
C20A C21A C22A C23A 177.94(19) . . . . ?
C3 C12 C7 C8 179.30(15) . . . . ?
C3 C12 C7 C6 -0.2(2) . . . . ?
C22A C21A C20A O1A -0.7(3) . . . . ?
C22A C21A C20A C19A 179.27(19) . . . . ?
C7 C6 C5 C4 1.1(3) . . . . ?
C7 C12 C3 C2 -179.50(15) . . . . ?
C7 C12 C3 C4 0.1(2) . . . . ?
C14B C13B C18B C17B -2.7(3) . . . . ?
C14B C15B C16B Cl1B 178.45(13) . . . . ?
C14B C15B C16B C17B -1.9(3) . . . . ?
C20B C21B C22B O2B 3.7(3) . . . . ?
C20B C21B C22B C23B -173.39(16) . . . . ?
C14A C13A C18A C17A 2.9(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound5
_database_code_depnum_ccdc_archive 'CCDC 2112801'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-09-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 Co N2 O4, F6 P'
_chemical_formula_sum            'C36 H34 Co F6 N2 O4 P'
_chemical_formula_weight         762.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2535(4)
_cell_length_b                   12.3381(4)
_cell_length_c                   14.8997(4)
_cell_angle_alpha                84.468(2)
_cell_angle_beta                 75.530(3)
_cell_angle_gamma                61.275(3)
_cell_volume                     1911.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14705
_cell_measurement_temperature    175.00(10)
_cell_measurement_theta_max      77.2470
_cell_measurement_theta_min      3.0830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -9 0.0392
-5 3 -5 0.0736
-6 -7 -2 0.0665
-3 -5 7 0.0583
-3 -5 7 0.0517
-5 -3 5 0.0774
4 -4 2 0.0774
6 0 -3 0.0702
0 5 -6 0.0609
-2 5 -5 0.0667
-1 -3 8 0.0422
0 0 9 0.0356
1 -1 9 0.0425
-3 -2 -10 0.0431
-6 2 -5 0.0746
5 -3 3 0.0738
4 0 9 0.0655
2 2 10 0.0501
0 3 8 0.0469
7 1 5 0.0758
6 6 7 0.0714
0 6 4 0.0560
0 7 1 0.0542
6 8 3 0.0714
8 2 3 0.0711
6 -1 2 0.0690
8 4 0 0.0747
5 8 -1 0.0677
1 7 -2 0.0561
2 0 -8 0.0467
-4 3 -7 0.0647
-1 -1 -9 0.0338
-5 -5 -8 0.0405
-5 -8 -3 0.0634
-8 -5 -4 0.0722
-3 -7 2 0.0652

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26610
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.658
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 171.00   0.50    1.09    --  107.75  45.00 -60.00  146
  2  ω     99.00 173.00   0.50    1.09    --  107.75  30.00 -30.00  148
  3  ω    108.00 177.00   0.50    1.09    --  107.75  45.00  30.00  138
  4  ω     95.00 166.00   0.50    1.09    --  107.75  30.00  60.00  142
  5  ω     95.00 177.00   0.50    1.09    --  107.75 125.00-150.00  164
  6  ω     97.00 138.00   0.50    1.09    --  107.75 144.00 -57.00   82
  7  ω     98.00 172.00   0.50    1.09    --  107.75 127.00 133.00  148
  8  ω     40.00  68.00   0.50    1.09    --  107.75 -61.00 120.00   56
  9  ω     45.00  70.00   0.50    1.09    --  107.75 -77.00 120.00   50
 10  ω     43.00  75.00   0.50    1.09    --  107.75 -77.00  60.00   64
 11  ω     49.00  95.00   0.50    1.09    --  107.75 -77.00  30.00   92
 12  ω     35.00  61.00   0.50    1.09    --  107.75 -61.00  90.00   52
 13  ω     42.00  69.00   0.50    1.09    --  107.75 -61.00 -60.00   54
 14  ω     35.00  63.00   0.50    1.09    --  107.75 -61.00 -90.00   56
 15  ω     40.00  67.00   0.50    1.09    --  107.75 -61.00-120.00   54
 16  ω     35.00  64.00   0.50    1.09    --  107.75 -61.00-180.00   58
 17  ω     35.00  71.00   0.50    1.09    --  107.75 -61.00-150.00   72
 18  ω    -26.00  17.00   0.50    0.27    --   47.57 -19.00 -30.00   86
 19  ω     36.00 106.00   0.50    1.09    --  107.75 -94.00   0.00  140
 20  ω     50.00  75.00   0.50    1.09    --  107.75-127.00  57.00   50
 21  ω     37.00  85.00   0.50    0.27    --   47.57-127.00  57.00   96
 22  ω     45.00  93.00   0.50    1.09    --  107.75-125.00 -60.00   96
 23  ω     95.00 126.00   0.50    1.09    --  107.75-144.00-111.00   62
 24  ω     46.00 110.00   0.50    1.09    --  107.75-125.00-150.00  128
 25  ω     45.00  70.00   0.50    1.09    --  107.75-125.00-180.00   50
 26  ω     78.00 110.00   0.50    1.09    --  107.75-125.00-180.00   64
 27  ω     48.00 103.00   0.50    1.09    --  107.75 -94.00-120.00  110
 28  ω     74.00 106.00   0.50    1.09    --  107.75 -94.00 -90.00   64
 29  ω     75.00 102.00   0.50    1.09    --  107.75 -94.00 -30.00   54
 30  ω     48.00  74.00   0.50    1.09    --  107.75 -94.00 -30.00   52
 31  ω     54.00 106.00   0.50    0.27    --   47.57-144.00-111.00  104
 32  ω    -50.00 -25.00   0.50    1.09    --  -86.25 127.00 133.00   50
 33  ω    -75.00 -50.00   0.50    0.27    --  -47.57 127.00 133.00   50
 34  ω    -76.00 -51.00   0.50    0.27    --  -47.57 144.00 -57.00   50
 35  ω    -62.00 -37.00   0.50    1.09    --  -86.25 144.00 -57.00   50
 36  ω    -43.00  24.00   0.50    0.27    --  -47.57  38.00-180.00  134
 37  ω    -30.00  26.00   0.50    0.27    --  -47.57  19.00-120.00  112
 38  ω    -37.00 -12.00   0.50    1.09    --  -86.25  30.00-120.00   50
 39  ω   -105.00 -80.00   0.50    0.27    --  -47.57-125.00-150.00   50
 40  ω    -98.00 -70.00   0.50    0.27    --  -47.57-144.00-111.00   56
 41  ω   -131.00-106.00   0.50    1.09    --  -86.25-144.00-111.00   50
 42  ω   -119.00 -75.00   0.50    0.27    --  -47.57-127.00  57.00   88
 43  ω   -140.00-115.00   0.50    1.09    --  -86.25-127.00  57.00   50
 44  ω   -118.00 -32.00   0.50    0.27    --  -47.57 -77.00  90.00  172
 45  ω   -157.00 -72.00   0.50    1.09    --  -86.25 -61.00 120.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7142
_reflns_number_total             7860
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.091
_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     458
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.238
_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)+(0.1558P)²+1.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2434
_refine_special_details          
;
Peaks attributed to disordered/diffuse solvent was modelled using the OLEX2 solven mask routine, with 87 electrons 
found in a volume of 339Å³ in 1 void per unit cell. This is consistent with the presence of 1[THF] molecules per Formula Unit 
which account for 80 electrons per unit cell.The PF6 anion was disordered over two orientations with both components restrained 
to ideal geometry and with the displacement parameters of equivalent atoms being constrained to be equal. The maximum electron density peak (1.1) 
is found near the flurorine atoms of the PF6 anion, however attempts to model the anion over 3 positions, or with other constraints or 
restraints were unsuccessful. 
;
_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
2. Restrained distances
 P1-F1A = P1-F2A = P1-F3A = P1-F4A = P1-F5A = P1-F6A = P1-F1B = P1-F2B = P1-
 F4B = P1-F5B = P1-F6B = P1-F3B
 1.65 with sigma of 0.02
 F2A-F5A \\sim F2A-F4A \\sim F2A-F3A \\sim F2A-F6A \\sim F5B-F1B \\sim F5B-F6B
\\sim F5B-F2B \\sim F5B-F4B
 \\sim F5A-F4A \\sim F5A-F6A \\sim F5A-F1A \\sim F4A-F3A \\sim F4A-F1A \\sim
F3A-F6A \\sim F3A-F1A \\sim F1B-
 F6B \\sim F1B-F3B \\sim F1B-F4B \\sim F6B-F3B \\sim F6B-F2B \\sim F3B-F2B
\\sim F3B-F4B \\sim F6A-F1A ~
 F2B-F4B
 with sigma of 0.04
 P1-F2A \\sim P1-F5B \\sim P1-F5A \\sim P1-F4A \\sim P1-F3A \\sim P1-F1B \\sim
P1-F6B \\sim P1-F3B \\sim P1-
 F6A \\sim P1-F2B \\sim P1-F4B \\sim P1-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1A) = Uanis(F2A) = Uanis(F4A) = Uanis(F5A) = Uanis(F6A)
Uanis(F1B) = Uanis(F2B) = Uanis(F4B) = Uanis(F5B) = Uanis(F6B)
Uanis(F3B) = Uanis(F3A)
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14A(H14A), C14B(H14B),
 C15A(H15A), C15B(H15B), C17A(H17A), C17B(H17B), C18A(H18A), C18B(H18B),
 C22B(H22B), C22A(H22A)
5.b Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20B(H20A,H20B,H20C), C20A(H20D,
 H20E,H20F), C24B(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_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
C1 C 0.3763(3) 0.4735(3) 0.6825(2) 0.0354(7) Uani 1 1 d . . . . .
C2 C 0.5151(3) 0.4076(3) 0.6826(2) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.5753(4) 0.4770(3) 0.6264(2) 0.0371(7) Uani 1 1 d . . . . .
C4 C 0.6977(4) 0.4614(4) 0.5987(3) 0.0413(8) Uani 1 1 d . . . . .
H4 H 0.766997 0.391150 0.616354 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7179(4) 0.5532(4) 0.5428(3) 0.0469(9) Uani 1 1 d . . . . .
H5 H 0.802185 0.543262 0.522615 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6186(4) 0.6558(4) 0.5173(3) 0.0449(8) Uani 1 1 d . . . . .
H6 H 0.635349 0.716427 0.481519 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4924(4) 0.6731(3) 0.5431(3) 0.0407(8) Uani 1 1 d . . . . .
C8 C 0.3812(4) 0.7729(4) 0.5199(3) 0.0452(9) Uani 1 1 d . . . . .
H8 H 0.387808 0.838996 0.485045 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2646(4) 0.7748(4) 0.5474(3) 0.0455(9) Uani 1 1 d . . . . .
H9 H 0.192657 0.841830 0.529895 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2476(4) 0.6799(3) 0.6012(3) 0.0413(8) Uani 1 1 d . . . . .
H10 H 0.166372 0.682348 0.618704 0.050 Uiso 1 1 calc R U . . .
C11 C 0.3531(4) 0.5838(3) 0.6273(2) 0.0367(7) Uani 1 1 d . . . . .
C12 C 0.4734(4) 0.5812(3) 0.5978(2) 0.0367(7) Uani 1 1 d . . . . .
C13A C 0.1750(3) 0.4741(3) 0.7358(2) 0.0380(7) Uani 1 1 d . . . . .
C13B C 0.6824(4) 0.2373(3) 0.7380(2) 0.0397(8) Uani 1 1 d . . . . .
C14A C 0.1299(4) 0.4058(4) 0.7043(3) 0.0468(9) Uani 1 1 d . . . . .
H14A H 0.187415 0.325286 0.677902 0.056 Uiso 1 1 calc R U . . .
C14B C 0.7589(4) 0.1221(4) 0.6967(3) 0.0468(9) Uani 1 1 d . . . . .
H14B H 0.726204 0.087283 0.663139 0.056 Uiso 1 1 calc R U . . .
C15A C 0.0004(4) 0.4553(4) 0.7114(3) 0.0508(9) Uani 1 1 d . . . . .
H15A H -0.031159 0.408367 0.689770 0.061 Uiso 1 1 calc R U . . .
C15B C 0.8858(5) 0.0568(5) 0.7048(3) 0.0625(12) Uani 1 1 d . . . . .
H15B H 0.939595 -0.022657 0.675538 0.075 Uiso 1 1 calc R U . . .
C16A C -0.0844(4) 0.5727(4) 0.7498(3) 0.0477(9) Uani 1 1 d . . . . .
C16B C 0.9344(5) 0.1042(5) 0.7535(4) 0.0675(14) Uani 1 1 d . . . . .
C17A C -0.0375(4) 0.6377(4) 0.7825(3) 0.0499(9) Uani 1 1 d . . . . .
H17A H -0.095406 0.717438 0.810214 0.060 Uiso 1 1 calc R U . . .
C17B C 0.8529(5) 0.2222(5) 0.7967(4) 0.0699(14) Uani 1 1 d . . . . .
H17B H 0.884764 0.257188 0.830869 0.084 Uiso 1 1 calc R U . . .
C18A C 0.0928(4) 0.5903(4) 0.7765(3) 0.0444(8) Uani 1 1 d . . . . .
H18A H 0.124235 0.636350 0.799559 0.053 Uiso 1 1 calc R U . . .
C18B C 0.7270(5) 0.2873(4) 0.7895(3) 0.0567(11) Uani 1 1 d . . . . .
H18B H 0.671771 0.365787 0.819920 0.068 Uiso 1 1 calc R U . . .
C19A C -0.2264(5) 0.6284(5) 0.7544(4) 0.0631(12) Uani 1 1 d . . . . .
H19A H -0.275559 0.677969 0.811921 0.095 Uiso 1 1 calc R U . . .
H19B H -0.248287 0.561973 0.753199 0.095 Uiso 1 1 calc R U . . .
H19C H -0.246928 0.681138 0.701127 0.095 Uiso 1 1 calc R U . . .
C19B C 1.0728(6) 0.0369(8) 0.7585(6) 0.110(3) Uani 1 1 d . . . . .
H19D H 1.127091 0.006202 0.696344 0.165 Uiso 1 1 calc R U . . .
H19E H 1.086865 -0.032827 0.799917 0.165 Uiso 1 1 calc R U . . .
H19F H 1.094422 0.093669 0.782324 0.165 Uiso 1 1 calc R U . . .
C20B C 0.2858(6) 0.5169(5) 1.0227(3) 0.0696(14) Uani 1 1 d . . . . .
H20A H 0.371806 0.489083 1.031587 0.104 Uiso 1 1 calc R U . . .
H20B H 0.227767 0.521789 1.082714 0.104 Uiso 1 1 calc R U . . .
H20C H 0.254896 0.598665 0.995121 0.104 Uiso 1 1 calc R U . . .
C20A C 0.6473(5) -0.0462(5) 0.9080(4) 0.0639(12) Uani 1 1 d . . . . .
H20D H 0.736079 -0.066383 0.878358 0.096 Uiso 1 1 calc R U . . .
H20E H 0.639996 -0.122350 0.917081 0.096 Uiso 1 1 calc R U . . .
H20F H 0.622094 -0.004600 0.968146 0.096 Uiso 1 1 calc R U . . .
C21B C 0.2901(5) 0.4270(4) 0.9595(3) 0.0498(9) Uani 1 1 d . . . . .
C21A C 0.5612(4) 0.0379(4) 0.8471(3) 0.0506(9) Uani 1 1 d . . . . .
C22B C 0.1977(5) 0.3870(5) 0.9823(3) 0.0556(10) Uani 1 1 d . . . . .
H22B H 0.133968 0.419124 1.038256 0.067 Uiso 1 1 calc R U . . .
C22A C 0.5387(5) -0.0111(4) 0.7772(3) 0.0563(11) Uani 1 1 d . . . . .
H22A H 0.565040 -0.097159 0.777020 0.068 Uiso 1 1 calc R U . . .
C23B C 0.1917(4) 0.3037(4) 0.9294(3) 0.0487(9) Uani 1 1 d . . . . .
C23A C 0.4798(4) 0.0588(4) 0.7075(3) 0.0485(9) Uani 1 1 d . . . . .
C24B C 0.0865(5) 0.2684(6) 0.9590(4) 0.0653(13) Uani 1 1 d . . . . .
H24A H 0.035351 0.294408 0.912378 0.098 Uiso 1 1 calc R U . . .
H24B H 0.031693 0.309135 1.018790 0.098 Uiso 1 1 calc R U . . .
H24C H 0.124088 0.178495 0.965131 0.098 Uiso 1 1 calc R U . . .
C24A C 0.4665(5) -0.0057(4) 0.6322(3) 0.0578(11) Uani 1 1 d . . . . .
H24D H 0.382687 0.045336 0.617813 0.087 Uiso 1 1 calc R U . . .
H24E H 0.474299 -0.086081 0.653837 0.087 Uiso 1 1 calc R U . . .
H24F H 0.534089 -0.017848 0.576355 0.087 Uiso 1 1 calc R U . . .
Co1 Co 0.41063(5) 0.27869(5) 0.79521(4) 0.0355(2) Uani 1 1 d . . . . .
N1 N 0.3098(3) 0.4217(3) 0.7282(2) 0.0366(6) Uani 1 1 d . . . . .
N2 N 0.5522(3) 0.3074(3) 0.7286(2) 0.0369(6) Uani 1 1 d . . . . .
O2B O 0.3823(3) 0.3922(2) 0.88670(18) 0.0427(6) Uani 1 1 d . . . . .
O1A O 0.5148(3) 0.1511(2) 0.86355(19) 0.0448(6) Uani 1 1 d . . . . .
O1B O 0.2709(3) 0.2522(3) 0.85442(18) 0.0452(6) Uani 1 1 d . . . . .
O2A O 0.4365(3) 0.1741(2) 0.69906(17) 0.0410(6) Uani 1 1 d . . . . .
P1 P 0.88591(10) -0.18988(10) 0.51171(9) 0.0520(3) Uani 1 1 d D . . . .
F1A F 0.9283(10) -0.3375(7) 0.5291(7) 0.1249(19) Uani 0.555(6) 1 d D . P A 1
F2A F 0.8455(10) -0.0527(7) 0.4924(8) 0.1249(19) Uani 0.555(6) 1 d D . P A 1
F3A F 1.0022(8) -0.2436(9) 0.4258(7) 0.133(3) Uani 0.555(6) 1 d D . P A 1
F4A F 0.9653(10) -0.2043(8) 0.5843(7) 0.1249(19) Uani 0.555(6) 1 d D . P A 1
F5A F 0.7731(8) -0.1515(8) 0.6021(6) 0.1249(19) Uani 0.555(6) 1 d D . P A 1
F6A F 0.7973(10) -0.1951(8) 0.4517(8) 0.1249(19) Uani 0.555(6) 1 d D . P A 1
F1B F 0.9957(11) -0.3236(8) 0.5234(9) 0.128(2) Uani 0.445(6) 1 d D . P A 2
F2B F 0.7736(11) -0.0500(8) 0.5182(10) 0.128(2) Uani 0.445(6) 1 d D . P A 2
F3B F 0.9781(9) -0.1293(11) 0.4930(9) 0.133(3) Uani 0.445(6) 1 d D . P A 2
F4B F 0.8741(14) -0.1711(11) 0.6213(7) 0.128(2) Uani 0.445(6) 1 d D . P A 2
F5B F 0.7810(10) -0.2332(10) 0.5427(9) 0.128(2) Uani 0.445(6) 1 d D . P A 2
F6B F 0.8851(14) -0.1984(10) 0.4078(7) 0.128(2) Uani 0.445(6) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.492(5) . ?
C1 C11 1.462(5) . ?
C1 N1 1.295(5) . ?
C2 C3 1.462(5) . ?
C2 N2 1.288(5) . ?
C3 C4 1.372(5) . ?
C3 C12 1.418(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(6) . ?
C7 C8 1.425(6) . ?
C7 C12 1.408(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.424(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 C12 1.415(5) . ?
C13A C14A 1.375(6) . ?
C13A C18A 1.382(5) . ?
C13A N1 1.433(5) . ?
C13B C14B 1.370(5) . ?
C13B C18B 1.376(6) . ?
C13B N2 1.441(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.378(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.398(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.385(6) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.362(8) . ?
C16A C17A 1.368(6) . ?
C16A C19A 1.517(6) . ?
C16B C17B 1.412(8) . ?
C16B C19B 1.506(7) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.393(6) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.382(7) . ?
C18A H18A 0.9500 . ?
C18B H18B 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C20B C21B 1.496(6) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C21A 1.502(6) . ?
C21B C22B 1.398(7) . ?
C21B O2B 1.284(5) . ?
C21A C22A 1.398(6) . ?
C21A O1A 1.252(5) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.393(6) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.394(7) . ?
C23B C24B 1.504(6) . ?
C23B O1B 1.264(5) . ?
C23A C24A 1.519(6) . ?
C23A O2A 1.262(5) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
Co1 N1 1.954(3) . ?
Co1 N2 1.944(3) . ?
Co1 O2B 1.898(3) . ?
Co1 O1A 1.885(3) . ?
Co1 O1B 1.882(3) . ?
Co1 O2A 1.886(3) . ?
P1 F1A 1.650(7) . ?
P1 F2A 1.538(7) . ?
P1 F3A 1.565(6) . ?
P1 F4A 1.571(7) . ?
P1 F5A 1.585(8) . ?
P1 F6A 1.596(7) . ?
P1 F1B 1.578(8) . ?
P1 F2B 1.601(8) . ?
P1 F3B 1.590(7) . ?
P1 F4B 1.632(9) . ?
P1 F5B 1.571(8) . ?
P1 F6B 1.565(9) . ?

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
C11 C1 C2 107.4(3) . . ?
N1 C1 C2 115.5(3) . . ?
N1 C1 C11 137.1(3) . . ?
C3 C2 C1 108.1(3) . . ?
N2 C2 C1 115.6(3) . . ?
N2 C2 C3 136.3(3) . . ?
C4 C3 C2 135.4(4) . . ?
C4 C3 C12 120.1(3) . . ?
C12 C3 C2 104.6(3) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 127.5(4) . . ?
C12 C7 C6 116.5(4) . . ?
C12 C7 C8 116.0(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.0(4) . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C1 135.3(4) . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 C1 105.2(3) . . ?
C7 C12 C3 122.1(4) . . ?
C7 C12 C11 123.2(4) . . ?
C11 C12 C3 114.7(3) . . ?
C14A C13A C18A 121.4(4) . . ?
C14A C13A N1 118.8(3) . . ?
C18A C13A N1 119.8(3) . . ?
C14B C13B C18B 121.3(4) . . ?
C14B C13B N2 119.7(4) . . ?
C18B C13B N2 119.0(4) . . ?
C13A C14A H14A 120.3 . . ?
C13A C14A C15A 119.3(4) . . ?
C15A C14A H14A 120.3 . . ?
C13B C14B H14B 120.6 . . ?
C13B C14B C15B 118.9(4) . . ?
C15B C14B H14B 120.6 . . ?
C14A C15A H15A 119.6 . . ?
C14A C15A C16A 120.8(4) . . ?
C16A C15A H15A 119.6 . . ?
C14B C15B H15B 119.2 . . ?
C16B C15B C14B 121.6(5) . . ?
C16B C15B H15B 119.2 . . ?
C15A C16A C19A 120.6(4) . . ?
C17A C16A C15A 118.7(4) . . ?
C17A C16A C19A 120.7(4) . . ?
C15B C16B C17B 118.4(5) . . ?
C15B C16B C19B 121.8(6) . . ?
C17B C16B C19B 119.8(6) . . ?
C16A C17A H17A 119.1 . . ?
C16A C17A C18A 121.9(4) . . ?
C18A C17A H17A 119.1 . . ?
C16B C17B H17B 119.8 . . ?
C18B C17B C16B 120.5(5) . . ?
C18B C17B H17B 119.8 . . ?
C13A C18A C17A 117.8(4) . . ?
C13A C18A H18A 121.1 . . ?
C17A C18A H18A 121.1 . . ?
C13B C18B C17B 119.4(4) . . ?
C13B C18B H18B 120.3 . . ?
C17B C18B H18B 120.3 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C21B C20B H20A 109.5 . . ?
C21B C20B H20B 109.5 . . ?
C21B C20B H20C 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21A C20A H20D 109.5 . . ?
C21A C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
C22B C21B C20B 119.7(4) . . ?
O2B C21B C20B 115.3(4) . . ?
O2B C21B C22B 125.0(4) . . ?
C22A C21A C20A 120.5(4) . . ?
O1A C21A C20A 115.2(4) . . ?
O1A C21A C22A 124.3(4) . . ?
C21B C22B H22B 117.4 . . ?
C23B C22B C21B 125.1(4) . . ?
C23B C22B H22B 117.4 . . ?
C21A C22A H22A 118.0 . . ?
C23A C22A C21A 123.9(4) . . ?
C23A C22A H22A 118.0 . . ?
C22B C23B C24B 121.1(4) . . ?
O1B C23B C22B 124.4(4) . . ?
O1B C23B C24B 114.5(4) . . ?
C22A C23A C24A 119.2(4) . . ?
O2A C23A C22A 126.0(4) . . ?
O2A C23A C24A 114.7(4) . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
N2 Co1 N1 83.91(13) . . ?
O2B Co1 N1 87.31(12) . . ?
O2B Co1 N2 86.30(12) . . ?
O1A Co1 N1 173.89(12) . . ?
O1A Co1 N2 92.17(13) . . ?
O1A Co1 O2B 87.76(12) . . ?
O1A Co1 O2A 95.48(12) . . ?
O1B Co1 N1 94.10(13) . . ?
O1B Co1 N2 177.27(12) . . ?
O1B Co1 O2B 95.49(12) . . ?
O1B Co1 O1A 89.96(13) . . ?
O1B Co1 O2A 86.02(12) . . ?
O2A Co1 N1 89.36(12) . . ?
O2A Co1 N2 92.08(12) . . ?
O2A Co1 O2B 176.43(11) . . ?
C1 N1 C13A 122.4(3) . . ?
C1 N1 Co1 111.9(3) . . ?
C13A N1 Co1 125.3(2) . . ?
C2 N2 C13B 121.4(3) . . ?
C2 N2 Co1 112.5(3) . . ?
C13B N2 Co1 125.5(2) . . ?
C21B O2B Co1 124.0(3) . . ?
C21A O1A Co1 125.1(3) . . ?
C23B O1B Co1 126.0(3) . . ?
C23A O2A Co1 122.5(3) . . ?
F2A P1 F1A 178.1(5) . . ?
F2A P1 F3A 96.6(5) . . ?
F2A P1 F4A 96.7(5) . . ?
F2A P1 F5A 90.0(5) . . ?
F2A P1 F6A 93.2(5) . . ?
F3A P1 F1A 82.5(5) . . ?
F3A P1 F4A 96.6(6) . . ?
F3A P1 F5A 173.4(5) . . ?
F3A P1 F6A 89.2(6) . . ?
F4A P1 F1A 85.1(4) . . ?
F4A P1 F5A 82.0(5) . . ?
F4A P1 F6A 167.8(6) . . ?
F5A P1 F1A 91.0(5) . . ?
F5A P1 F6A 91.0(5) . . ?
F6A P1 F1A 85.1(5) . . ?
F1B P1 F2B 170.0(7) . . ?
F1B P1 F3B 93.7(6) . . ?
F1B P1 F4B 84.2(6) . . ?
F2B P1 F4B 85.8(6) . . ?
F3B P1 F2B 84.7(6) . . ?
F3B P1 F4B 85.3(6) . . ?
F5B P1 F1B 91.8(6) . . ?
F5B P1 F2B 88.6(6) . . ?
F5B P1 F3B 170.8(6) . . ?
F5B P1 F4B 87.9(6) . . ?
F6B P1 F1B 100.4(6) . . ?
F6B P1 F2B 89.6(6) . . ?
F6B P1 F3B 96.1(6) . . ?
F6B P1 F4B 175.0(7) . . ?
F6B P1 F5B 90.1(6) . . ?

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
C1 C2 C3 C4 -177.4(4) . . . . ?
C1 C2 C3 C12 1.8(4) . . . . ?
C1 C2 N2 C13B -177.2(3) . . . . ?
C1 C2 N2 Co1 -5.3(4) . . . . ?
C1 C11 C12 C3 1.7(4) . . . . ?
C1 C11 C12 C7 -179.4(3) . . . . ?
C2 C1 C11 C10 179.6(4) . . . . ?
C2 C1 C11 C12 -0.4(4) . . . . ?
C2 C1 N1 C13A 179.2(3) . . . . ?
C2 C1 N1 Co1 6.0(4) . . . . ?
C2 C3 C4 C5 -179.6(4) . . . . ?
C2 C3 C12 C7 178.8(3) . . . . ?
C2 C3 C12 C11 -2.2(4) . . . . ?
C3 C2 N2 C13B 3.9(6) . . . . ?
C3 C2 N2 Co1 175.8(3) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C3 C12 C7 -1.8(5) . . . . ?
C4 C3 C12 C11 177.2(3) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C5 C6 C7 C12 1.4(5) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C12 C3 0.5(5) . . . . ?
C6 C7 C12 C11 -178.4(3) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C7 C12 C3 -179.7(3) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
C8 C9 C10 C11 1.0(6) . . . . ?
C9 C10 C11 C1 178.2(4) . . . . ?
C9 C10 C11 C12 -1.8(5) . . . . ?
C10 C11 C12 C3 -178.3(3) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C11 C1 C2 C3 -0.9(4) . . . . ?
C11 C1 C2 N2 179.9(3) . . . . ?
C11 C1 N1 C13A -1.3(6) . . . . ?
C11 C1 N1 Co1 -174.5(3) . . . . ?
C12 C3 C4 C5 1.2(5) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
C13A C14A C15A C16A 0.0(7) . . . . ?
C13B C14B C15B C16B 0.8(7) . . . . ?
C14A C13A C18A C17A -1.6(6) . . . . ?
C14A C13A N1 C1 121.4(4) . . . . ?
C14A C13A N1 Co1 -66.4(4) . . . . ?
C14A C15A C16A C17A -1.5(7) . . . . ?
C14A C15A C16A C19A 177.9(4) . . . . ?
C14B C13B C18B C17B 2.6(7) . . . . ?
C14B C13B N2 C2 -112.8(4) . . . . ?
C14B C13B N2 Co1 76.4(4) . . . . ?
C14B C15B C16B C17B 0.2(8) . . . . ?
C14B C15B C16B C19B -176.9(6) . . . . ?
C15A C16A C17A C18A 1.5(6) . . . . ?
C15B C16B C17B C18B 0.2(9) . . . . ?
C16A C17A C18A C13A 0.1(6) . . . . ?
C16B C17B C18B C13B -1.6(9) . . . . ?
C18A C13A C14A C15A 1.6(6) . . . . ?
C18A C13A N1 C1 -60.3(5) . . . . ?
C18A C13A N1 Co1 112.0(4) . . . . ?
C18B C13B C14B C15B -2.3(7) . . . . ?
C18B C13B N2 C2 68.0(5) . . . . ?
C18B C13B N2 Co1 -102.8(4) . . . . ?
C19A C16A C17A C18A -178.0(4) . . . . ?
C19B C16B C17B C18B 177.4(6) . . . . ?
C20B C21B C22B C23B -179.9(5) . . . . ?
C20B C21B O2B Co1 179.8(3) . . . . ?
C20A C21A C22A C23A -167.9(5) . . . . ?
C20A C21A O1A Co1 176.7(3) . . . . ?
C21B C22B C23B C24B -178.7(5) . . . . ?
C21B C22B C23B O1B 1.2(8) . . . . ?
C21A C22A C23A C24A 176.9(5) . . . . ?
C21A C22A C23A O2A -1.9(8) . . . . ?
C22B C21B O2B Co1 0.2(6) . . . . ?
C22B C23B O1B Co1 -2.0(6) . . . . ?
C22A C21A O1A Co1 -2.4(6) . . . . ?
C22A C23A O2A Co1 -14.2(6) . . . . ?
C24B C23B O1B Co1 177.9(3) . . . . ?
C24A C23A O2A Co1 167.1(3) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
N1 C1 C2 N2 -0.5(5) . . . . ?
N1 C1 C11 C10 0.1(7) . . . . ?
N1 C1 C11 C12 -179.9(4) . . . . ?
N1 C13A C14A C15A 179.9(4) . . . . ?
N1 C13A C18A C17A -179.9(3) . . . . ?
N1 Co1 O2B C21B 93.2(3) . . . . ?
N1 Co1 O1B C23B -86.2(3) . . . . ?
N1 Co1 O2A C23A -166.6(3) . . . . ?
N2 C2 C3 C4 1.5(7) . . . . ?
N2 C2 C3 C12 -179.2(4) . . . . ?
N2 C13B C14B C15B 178.5(4) . . . . ?
N2 C13B C18B C17B -178.1(5) . . . . ?
N2 Co1 O2B C21B 177.3(3) . . . . ?
N2 Co1 O1A C21A -101.6(4) . . . . ?
N2 Co1 O2A C23A 109.5(3) . . . . ?
O2B C21B C22B C23B -0.2(8) . . . . ?
O2B Co1 O1A C21A 172.1(4) . . . . ?
O2B Co1 O1B C23B 1.5(4) . . . . ?
O1A C21A C22A C23A 11.2(8) . . . . ?
O1A Co1 O2B C21B -90.4(3) . . . . ?
O1A Co1 O1B C23B 89.3(3) . . . . ?
O1A Co1 O2A C23A 17.1(3) . . . . ?
O1B Co1 O2B C21B -0.6(3) . . . . ?
O1B Co1 O1A C21A 76.6(4) . . . . ?
O1B Co1 O2A C23A -72.4(3) . . . . ?
O2A Co1 O1A C21A -9.4(4) . . . . ?
O2A Co1 O1B C23B -175.2(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 0.000 338.8 87.4 '2 C4H8O'

_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
;
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 2112800'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 Co N2 O4'
_chemical_formula_sum            'C36 H34 Co N2 O4'
_chemical_formula_weight         617.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.63630(10)
_cell_length_b                   20.4317(2)
_cell_length_c                   12.93790(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.6250(10)
_cell_angle_gamma                90
_cell_volume                     3069.82(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12895
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      75.9880
_cell_measurement_theta_min      4.0380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 1 0 0.0407
-6 -1 6 0.0714
-4 3 -7 0.0748
1 -3 8 0.0821
-2 10 5 0.0412
1 10 -5 0.0485
6 -8 -1 0.0415
5 -9 2 0.0460
5 -3 -7 0.0589
-3 -10 -4 0.0651
-4 -10 4 0.0613
4 11 1 0.0311
8 0 0 0.0325

_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.596
_diffrn_reflns_theta_min         4.050
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     98.00 123.00   0.50    0.97    --  105.86  30.00 -30.00   50
  2  ω    141.00 175.00   0.50    0.97    --  105.86  30.00 -30.00   68
  3  ω     95.00 178.00   0.50    0.97    --  105.86  15.00  60.00  166
  4  ω    115.00 159.00   0.50    0.97    --  105.86  45.00 150.00   88
  5  ω     38.00 105.00   0.50    0.97    --  105.86 -94.00 -30.00  134
  6  ω     65.00  91.00   0.50    0.97    --  105.86-114.00 -34.00   52
  7  ω    108.00 141.00   0.50    0.97    --  105.86-174.00-173.00   66
  8  ω     67.00 101.00   0.50    0.97    --  105.86-174.00-173.00   68
  9  ω     34.00  59.00   0.50    0.24    --   47.57-114.00 -34.00   50
 10  ω     43.00  71.00   0.50    0.97    --  105.86 -61.00   0.00   56
 11  ω     73.00  98.00   0.50    0.97    --  105.86 -77.00   0.00   50
 12  ω     35.00  61.00   0.50    0.97    --  105.86 -77.00   0.00   52
 13  ω     33.00  58.00   0.50    0.97    --  105.86 -61.00 -30.00   50
 14  ω     33.00  59.00   0.50    0.97    --  105.86 -77.00 -30.00   52
 15  ω     69.00  97.00   0.50    0.97    --  105.86 -77.00 -30.00   56
 16  ω     43.00  69.00   0.50    0.97    --  105.86 -61.00  30.00   52
 17  ω     89.00 114.00   0.50    0.97    --  105.86 174.00-165.00   50
 18  ω     68.00  93.00   0.50    0.24    --   47.57 174.00-165.00   50
 19  ω    -22.00   4.00   0.50    0.24    --  -47.57  19.00-180.00   52
 20  ω    -12.00  26.00   0.50    0.24    --  -47.57  19.00-120.00   76
 21  ω    -36.00 -11.00   0.50    0.97    --  -86.25  30.00-150.00   50
 22  ω    -37.00 -11.00   0.50    0.97    --  -86.25  30.00 -90.00   52
 23  ω    -29.00  14.00   0.50    0.24    --  -47.57  19.00 150.00   86
 24  ω    -72.00 -47.00   0.50    0.97    --  -86.25 114.00  55.00   50
 25  ω   -118.00 -75.00   0.50    0.24    --  -47.57-125.00  60.00   86
 26  ω   -113.00 -88.00   0.50    0.24    --  -47.57-125.00  30.00   50
 27  ω   -130.00 -45.00   0.50    0.97    --  -86.25-174.00-173.00  170
 28  ω    -86.00 -59.00   0.50    0.24    --  -47.57-174.00-173.00   54
 29  ω   -128.00 -81.00   0.50    0.97    --  -86.25-114.00 -34.00   94
 30  ω    -82.00 -32.00   0.50    0.24    --  -47.57 114.00  55.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5681
_reflns_number_total             6195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+1.2547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0791
_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
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H20G)=Sof(H20H)=Sof(H20I)=1-FVAR(1)
 Sof(H20D)=Sof(H20E)=Sof(H20F)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C15B(H15B), C14A(H14A), C18A(H18A), C14B(H14B), C17A(H17A), C9(H9), C5(H5),
 C6(H6), C8(H8), C15A(H15A), C18B(H18B), C17B(H17B), C22A(H22A), C10(H10),
 C22B(H22B), C4(H4)
4.b Idealised Me refined as rotating group:
 C20B(H20A,H20B,H20C), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C20A(H20D,
 H20E,H20F), C24A(H24A,H24B,H24C), C24B(H24D,H24E,H24F)
;
_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 0.41222(2) 0.67050(2) 0.68395(2) 0.01884(7) Uani 1 1 d . . . . .
O2A O 0.25782(9) 0.69141(5) 0.60690(8) 0.0237(2) Uani 1 1 d . . . . .
O2B O 0.35776(9) 0.71770(5) 0.81271(8) 0.0240(2) Uani 1 1 d . . . . .
O1B O 0.48725(9) 0.75441(5) 0.63854(8) 0.0252(2) Uani 1 1 d . . . . .
O1A O 0.46250(10) 0.62003(6) 0.55778(8) 0.0269(2) Uani 1 1 d . . . . .
N1 N 0.34600(11) 0.58066(6) 0.74468(9) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.56243(10) 0.62829(6) 0.76714(9) 0.0200(3) Uani 1 1 d . . . . .
C15B C 0.82554(13) 0.70792(8) 0.88791(12) 0.0241(3) Uani 1 1 d . . . . .
H15B H 0.858993 0.717556 0.955063 0.029 Uiso 1 1 calc R U . . .
C1 C 0.42340(13) 0.54428(7) 0.78971(11) 0.0199(3) Uani 1 1 d . . . . .
C13A C 0.22984(13) 0.55987(7) 0.72468(11) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.57340(14) 0.41092(7) 0.93111(11) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.53787(13) 0.46912(7) 0.88078(11) 0.0203(3) Uani 1 1 d . . . . .
C14A C 0.14429(13) 0.59339(8) 0.77364(12) 0.0248(3) Uani 1 1 d . . . . .
H14A H 0.164439 0.627720 0.820890 0.030 Uiso 1 1 calc R U . . .
C13B C 0.67114(13) 0.66055(7) 0.78009(12) 0.0205(3) Uani 1 1 d . . . . .
C18A C 0.19914(13) 0.51210(7) 0.65175(12) 0.0232(3) Uani 1 1 d . . . . .
H18A H 0.256906 0.489997 0.616506 0.028 Uiso 1 1 calc R U . . .
C16A C -0.00283(14) 0.52790(8) 0.68155(12) 0.0256(3) Uani 1 1 d . . . . .
C14B C 0.72152(14) 0.67454(7) 0.87770(12) 0.0230(3) Uani 1 1 d . . . . .
H14B H 0.684708 0.661226 0.937714 0.028 Uiso 1 1 calc R U . . .
C21A C 0.22195(14) 0.66708(7) 0.52105(13) 0.0245(3) Uani 1 1 d . . . . .
C21B C 0.35096(13) 0.77914(8) 0.82079(12) 0.0226(3) Uani 1 1 d . . . . .
C17A C 0.08371(14) 0.49668(8) 0.63037(12) 0.0249(3) Uani 1 1 d . . . . .
H17A H 0.063400 0.464226 0.579891 0.030 Uiso 1 1 calc R U . . .
C9 C 0.38412(14) 0.36688(8) 0.88156(12) 0.0251(3) Uani 1 1 d . . . . .
H9 H 0.332041 0.331036 0.880066 0.030 Uiso 1 1 calc R U . . .
C5 C 0.75831(14) 0.46283(8) 0.96822(12) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.834162 0.460981 0.999879 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68729(14) 0.40959(8) 0.97692(12) 0.0268(3) Uani 1 1 d . . . . .
H6 H 0.714598 0.371861 1.013690 0.032 Uiso 1 1 calc R U . . .
C8 C 0.49205(14) 0.35933(8) 0.92995(12) 0.0251(3) Uani 1 1 d . . . . .
H8 H 0.512234 0.319037 0.962948 0.030 Uiso 1 1 calc R U . . .
C23B C 0.46618(14) 0.81075(8) 0.67252(13) 0.0258(3) Uani 1 1 d . . . . .
C20B C 0.28694(14) 0.80505(9) 0.91054(13) 0.0300(4) Uani 1 1 d . . . . .
H20A H 0.253713 0.768380 0.947308 0.045 Uiso 1 1 calc R U . . .
H20B H 0.225208 0.834407 0.884262 0.045 Uiso 1 1 calc R U . . .
H20C H 0.340450 0.829131 0.958125 0.045 Uiso 1 1 calc R U . . .
C15A C 0.02971(14) 0.57654(8) 0.75325(13) 0.0275(3) Uani 1 1 d . . . . .
H15A H -0.027877 0.598566 0.788830 0.033 Uiso 1 1 calc R U . . .
C19A C -0.12779(15) 0.51100(10) 0.65943(15) 0.0366(4) Uani 1 1 d . . . . .
H19A H -0.136636 0.484968 0.595804 0.055 Uiso 1 1 calc R U . . .
H19B H -0.172932 0.551335 0.650783 0.055 Uiso 1 1 calc R U . . .
H19C H -0.155201 0.485668 0.717309 0.055 Uiso 1 1 calc R U . . .
C23A C 0.40003(15) 0.60868(8) 0.47581(12) 0.0261(3) Uani 1 1 d . . . . .
C18B C 0.72288(14) 0.68250(8) 0.69250(12) 0.0259(3) Uani 1 1 d . . . . .
H18B H 0.686629 0.675628 0.625512 0.031 Uiso 1 1 calc R U . . .
C16B C 0.88131(14) 0.72741(8) 0.80132(12) 0.0259(3) Uani 1 1 d . . . . .
C11 C 0.42573(13) 0.47752(7) 0.83329(11) 0.0202(3) Uani 1 1 d . . . . .
C17B C 0.82784(14) 0.71448(9) 0.70403(13) 0.0302(4) Uani 1 1 d . . . . .
H17B H 0.864396 0.727978 0.643973 0.036 Uiso 1 1 calc R U . . .
C22A C 0.28700(15) 0.62982(8) 0.45492(12) 0.0272(3) Uani 1 1 d . . . . .
H22A H 0.250678 0.617865 0.389830 0.033 Uiso 1 1 calc R U . . .
C19B C 0.99586(15) 0.76189(10) 0.81322(14) 0.0356(4) Uani 1 1 d . . . . .
H19D H 0.987572 0.806627 0.786473 0.053 Uiso 1 1 calc R U . . .
H19E H 1.052258 0.738200 0.774292 0.053 Uiso 1 1 calc R U . . .
H19F H 1.022247 0.763263 0.886637 0.053 Uiso 1 1 calc R U . . .
C10 C 0.34841(14) 0.42659(7) 0.83389(11) 0.0225(3) Uani 1 1 d . . . . .
H10 H 0.272618 0.431356 0.802986 0.027 Uiso 1 1 calc R U . . .
C20A C 0.09661(16) 0.67917(10) 0.48951(16) 0.0346(4) Uani 1 1 d . . . . .
H20D H 0.048542 0.650484 0.529491 0.052 Uiso 0.55(3) 1 calc R U P A 1
H20E H 0.082360 0.669900 0.415490 0.052 Uiso 0.55(3) 1 calc R U P A 1
H20F H 0.077562 0.724963 0.503081 0.052 Uiso 0.55(3) 1 calc R U P A 1
C24A C 0.45404(18) 0.56602(9) 0.39645(14) 0.0388(4) Uani 1 1 d . . . . .
H24A H 0.534360 0.579168 0.390609 0.058 Uiso 1 1 calc R U . . .
H24B H 0.411459 0.571131 0.329127 0.058 Uiso 1 1 calc R U . . .
H24C H 0.451259 0.520135 0.418213 0.058 Uiso 1 1 calc R U . . .
C24B C 0.5221(2) 0.86686(10) 0.61821(17) 0.0448(5) Uani 1 1 d . . . . .
H24D H 0.605595 0.865644 0.634076 0.067 Uiso 1 1 calc R U . . .
H24E H 0.491333 0.908448 0.642140 0.067 Uiso 1 1 calc R U . . .
H24F H 0.505761 0.862829 0.543250 0.067 Uiso 1 1 calc R U . . .
C3 C 0.61166(13) 0.52377(7) 0.87050(11) 0.0200(3) Uani 1 1 d . . . . .
C22B C 0.39917(14) 0.82487(7) 0.75555(13) 0.0262(3) Uani 1 1 d . . . . .
H22B H 0.384954 0.869757 0.769031 0.031 Uiso 1 1 calc R U . . .
H20G H 0.051(4) 0.692(3) 0.547(4) 0.039 Uiso 0.45(3) 1 d . U P A 2
H20H H 0.061(4) 0.642(3) 0.454(4) 0.039 Uiso 0.45(3) 1 d . U P A 2
H20I H 0.086(4) 0.722(3) 0.443(4) 0.039 Uiso 0.45(3) 1 d . U P A 2
C4 C 0.72288(13) 0.52032(8) 0.91393(12) 0.0237(3) Uani 1 1 d . . . . .
H4 H 0.774691 0.555814 0.907549 0.028 Uiso 1 1 calc R U . . .
C2 C 0.54317(12) 0.57278(7) 0.80885(11) 0.0193(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2A 2.0439(11) . ?
Co1 O2B 2.0591(11) . ?
Co1 O1B 2.0276(11) . ?
Co1 O1A 2.0473(11) . ?
Co1 N1 2.1581(13) . ?
Co1 N2 2.1725(12) . ?
O2A C21A 1.2635(19) . ?
O2B C21B 1.2627(19) . ?
O1B C23B 1.262(2) . ?
O1A C23A 1.269(2) . ?
N1 C1 1.279(2) . ?
N1 C13A 1.4249(19) . ?
N2 C13B 1.4269(19) . ?
N2 C2 1.2818(19) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.388(2) . ?
C15B C16B 1.388(2) . ?
C1 C11 1.475(2) . ?
C1 C2 1.516(2) . ?
C13A C14A 1.393(2) . ?
C13A C18A 1.389(2) . ?
C7 C12 1.405(2) . ?
C7 C6 1.417(2) . ?
C7 C8 1.416(2) . ?
C12 C11 1.417(2) . ?
C12 C3 1.420(2) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.386(2) . ?
C13B C14B 1.388(2) . ?
C13B C18B 1.391(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.390(2) . ?
C16A C17A 1.394(2) . ?
C16A C15A 1.395(2) . ?
C16A C19A 1.504(2) . ?
C14B H14B 0.9500 . ?
C21A C22A 1.402(2) . ?
C21A C20A 1.510(2) . ?
C21B C20B 1.514(2) . ?
C21B C22B 1.400(2) . ?
C17A H17A 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(2) . ?
C9 C10 1.417(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(2) . ?
C5 C4 1.417(2) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C23B C24B 1.513(2) . ?
C23B C22B 1.397(2) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C15A H15A 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C23A C22A 1.395(2) . ?
C23A C24A 1.514(2) . ?
C18B H18B 0.9500 . ?
C18B C17B 1.385(2) . ?
C16B C17B 1.394(2) . ?
C16B C19B 1.507(2) . ?
C11 C10 1.376(2) . ?
C17B H17B 0.9500 . ?
C22A H22A 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C10 H10 0.9500 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A H20G 0.98(5) . ?
C20A H20H 0.96(5) . ?
C20A H20I 1.06(5) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C3 C4 1.380(2) . ?
C3 C2 1.481(2) . ?
C22B H22B 0.9500 . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Co1 O2B 89.47(4) . . ?
O2A Co1 O1A 90.18(4) . . ?
O2A Co1 N1 91.85(5) . . ?
O2A Co1 N2 168.37(5) . . ?
O2B Co1 N1 88.20(4) . . ?
O2B Co1 N2 93.68(4) . . ?
O1B Co1 O2A 93.63(4) . . ?
O1B Co1 O2B 89.93(4) . . ?
O1B Co1 O1A 92.57(5) . . ?
O1B Co1 N1 174.19(5) . . ?
O1B Co1 N2 97.56(5) . . ?
O1A Co1 O2B 177.49(4) . . ?
O1A Co1 N1 89.34(5) . . ?
O1A Co1 N2 86.18(4) . . ?
N1 Co1 N2 77.08(5) . . ?
C21A O2A Co1 125.30(10) . . ?
C21B O2B Co1 123.82(10) . . ?
C23B O1B Co1 125.01(10) . . ?
C23A O1A Co1 125.53(10) . . ?
C1 N1 Co1 113.75(10) . . ?
C1 N1 C13A 122.81(13) . . ?
C13A N1 Co1 122.95(9) . . ?
C13B N2 Co1 123.66(9) . . ?
C2 N2 Co1 113.79(10) . . ?
C2 N2 C13B 122.45(13) . . ?
C14B C15B H15B 119.6 . . ?
C16B C15B H15B 119.6 . . ?
C16B C15B C14B 120.89(14) . . ?
N1 C1 C11 134.95(14) . . ?
N1 C1 C2 117.68(13) . . ?
C11 C1 C2 107.35(12) . . ?
C14A C13A N1 117.89(13) . . ?
C18A C13A N1 122.23(13) . . ?
C18A C13A C14A 119.60(14) . . ?
C12 C7 C6 116.74(14) . . ?
C12 C7 C8 116.62(14) . . ?
C8 C7 C6 126.64(14) . . ?
C7 C12 C11 122.63(14) . . ?
C7 C12 C3 123.15(14) . . ?
C11 C12 C3 114.20(13) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A C13A 119.85(14) . . ?
C15A C14A H14A 120.1 . . ?
C14B C13B N2 121.48(13) . . ?
C14B C13B C18B 119.69(14) . . ?
C18B C13B N2 118.66(13) . . ?
C13A C18A H18A 120.1 . . ?
C13A C18A C17A 119.89(14) . . ?
C17A C18A H18A 120.1 . . ?
C17A C16A C15A 117.89(15) . . ?
C17A C16A C19A 121.54(15) . . ?
C15A C16A C19A 120.56(15) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B C15B 120.22(14) . . ?
C13B C14B H14B 119.9 . . ?
O2A C21A C22A 126.08(15) . . ?
O2A C21A C20A 115.66(15) . . ?
C22A C21A C20A 118.26(15) . . ?
O2B C21B C20B 116.58(14) . . ?
O2B C21B C22B 125.74(14) . . ?
C22B C21B C20B 117.67(14) . . ?
C18A C17A C16A 121.30(14) . . ?
C18A C17A H17A 119.3 . . ?
C16A C17A H17A 119.3 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.90(15) . . ?
C10 C9 H9 119.0 . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C4 122.62(15) . . ?
C4 C5 H5 118.7 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.10(15) . . ?
C5 C6 H6 119.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.77(14) . . ?
C9 C8 H8 119.6 . . ?
O1B C23B C24B 115.50(16) . . ?
O1B C23B C22B 125.91(15) . . ?
C22B C23B C24B 118.57(16) . . ?
C21B C20B H20A 109.5 . . ?
C21B C20B H20B 109.5 . . ?
C21B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C14A C15A C16A 121.38(15) . . ?
C14A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O1A C23A C22A 126.09(14) . . ?
O1A C23A C24A 115.59(15) . . ?
C22A C23A C24A 118.29(15) . . ?
C13B C18B H18B 120.4 . . ?
C17B C18B C13B 119.25(15) . . ?
C17B C18B H18B 120.4 . . ?
C15B C16B C17B 118.02(14) . . ?
C15B C16B C19B 120.49(15) . . ?
C17B C16B C19B 121.49(15) . . ?
C12 C11 C1 105.77(13) . . ?
C10 C11 C1 134.83(14) . . ?
C10 C11 C12 119.37(14) . . ?
C18B C17B C16B 121.80(15) . . ?
C18B C17B H17B 119.1 . . ?
C16B C17B H17B 119.1 . . ?
C21A C22A H22A 117.0 . . ?
C23A C22A C21A 126.07(15) . . ?
C23A C22A H22A 117.0 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.66(15) . . ?
C11 C10 H10 120.7 . . ?
C21A C20A H20D 109.5 . . ?
C21A C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
C21A C20A H20G 113(3) . . ?
C21A C20A H20H 113(3) . . ?
C21A C20A H20I 111(3) . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
H20G C20A H20H 109(4) . . ?
H20G C20A H20I 100(4) . . ?
H20H C20A H20I 110(4) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C12 C3 C2 105.91(13) . . ?
C4 C3 C12 118.61(14) . . ?
C4 C3 C2 135.47(14) . . ?
C21B C22B H22B 116.9 . . ?
C23B C22B C21B 126.18(14) . . ?
C23B C22B H22B 116.9 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.71(15) . . ?
C3 C4 H4 120.6 . . ?
N2 C2 C1 117.02(13) . . ?
N2 C2 C3 136.26(14) . . ?
C3 C2 C1 106.62(12) . . ?

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 O2A C21A C22A -10.8(2) . . . . ?
Co1 O2A C21A C20A 168.21(11) . . . . ?
Co1 O2B C21B C20B 167.92(10) . . . . ?
Co1 O2B C21B C22B -13.4(2) . . . . ?
Co1 O1B C23B C24B -173.09(12) . . . . ?
Co1 O1B C23B C22B 8.4(2) . . . . ?
Co1 O1A C23A C22A 1.9(2) . . . . ?
Co1 O1A C23A C24A -175.70(11) . . . . ?
Co1 N1 C1 C11 -172.71(14) . . . . ?
Co1 N1 C1 C2 9.28(16) . . . . ?
Co1 N1 C13A C14A -72.32(16) . . . . ?
Co1 N1 C13A C18A 101.60(15) . . . . ?
Co1 N2 C13B C14B 120.46(13) . . . . ?
Co1 N2 C13B C18B -54.77(17) . . . . ?
Co1 N2 C2 C1 2.93(16) . . . . ?
Co1 N2 C2 C3 178.85(14) . . . . ?
O2A C21A C22A C23A 5.4(3) . . . . ?
O2B C21B C22B C23B -2.3(3) . . . . ?
O1B C23B C22B C21B 5.3(3) . . . . ?
O1A C23A C22A C21A -0.4(3) . . . . ?
N1 C1 C11 C12 -174.72(16) . . . . ?
N1 C1 C11 C10 7.2(3) . . . . ?
N1 C1 C2 N2 -8.5(2) . . . . ?
N1 C1 C2 C3 174.41(13) . . . . ?
N1 C13A C14A C15A 177.43(14) . . . . ?
N1 C13A C18A C17A -175.76(14) . . . . ?
N2 C13B C14B C15B -177.85(14) . . . . ?
N2 C13B C18B C17B 179.35(15) . . . . ?
C15B C16B C17B C18B -0.8(3) . . . . ?
C1 N1 C13A C14A 116.19(16) . . . . ?
C1 N1 C13A C18A -69.9(2) . . . . ?
C1 C11 C10 C9 177.31(15) . . . . ?
C13A N1 C1 C11 -0.5(3) . . . . ?
C13A N1 C1 C2 -178.52(13) . . . . ?
C13A C14A C15A C16A -2.3(2) . . . . ?
C13A C18A C17A C16A -0.6(2) . . . . ?
C7 C12 C11 C1 -179.87(13) . . . . ?
C7 C12 C11 C10 -1.5(2) . . . . ?
C7 C12 C3 C4 -1.5(2) . . . . ?
C7 C12 C3 C2 177.26(13) . . . . ?
C12 C7 C6 C5 -1.9(2) . . . . ?
C12 C7 C8 C9 0.0(2) . . . . ?
C12 C11 C10 C9 -0.5(2) . . . . ?
C12 C3 C4 C5 -0.9(2) . . . . ?
C12 C3 C2 N2 -173.06(16) . . . . ?
C12 C3 C2 C1 3.15(15) . . . . ?
C14A C13A C18A C17A -1.9(2) . . . . ?
C13B N2 C2 C1 179.39(12) . . . . ?
C13B N2 C2 C3 -4.7(3) . . . . ?
C13B C18B C17B C16B -2.3(3) . . . . ?
C18A C13A C14A C15A 3.3(2) . . . . ?
C14B C15B C16B C17B 2.2(2) . . . . ?
C14B C15B C16B C19B -178.22(16) . . . . ?
C14B C13B C18B C17B 4.0(2) . . . . ?
C17A C16A C15A C14A -0.2(2) . . . . ?
C6 C7 C12 C11 -178.89(13) . . . . ?
C6 C7 C12 C3 2.9(2) . . . . ?
C6 C7 C8 C9 -179.34(15) . . . . ?
C6 C5 C4 C3 1.9(2) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C3 -176.45(13) . . . . ?
C8 C7 C6 C5 177.36(15) . . . . ?
C8 C9 C10 C11 2.2(2) . . . . ?
C20B C21B C22B C23B 176.38(15) . . . . ?
C15A C16A C17A C18A 1.7(2) . . . . ?
C19A C16A C17A C18A -179.45(16) . . . . ?
C19A C16A C15A C14A -179.14(16) . . . . ?
C18B C13B C14B C15B -2.7(2) . . . . ?
C16B C15B C14B C13B -0.5(2) . . . . ?
C11 C1 C2 N2 172.95(12) . . . . ?
C11 C1 C2 C3 -4.11(15) . . . . ?
C11 C12 C3 C4 -179.84(13) . . . . ?
C11 C12 C3 C2 -1.08(16) . . . . ?
C19B C16B C17B C18B 179.64(17) . . . . ?
C10 C9 C8 C7 -1.9(2) . . . . ?
C20A C21A C22A C23A -173.59(16) . . . . ?
C24A C23A C22A C21A 177.14(16) . . . . ?
C24B C23B C22B C21B -173.16(16) . . . . ?
C3 C12 C11 C1 -1.53(16) . . . . ?
C3 C12 C11 C10 176.87(13) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C4 C3 C2 N2 5.4(3) . . . . ?
C4 C3 C2 C1 -178.39(16) . . . . ?
C2 N2 C13B C14B -55.6(2) . . . . ?
C2 N2 C13B C18B 129.13(16) . . . . ?
C2 C1 C11 C12 3.43(15) . . . . ?
C2 C1 C11 C10 -174.60(16) . . . . ?
C2 C3 C4 C5 -179.21(15) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound2H2O
_database_code_depnum_ccdc_archive 'CCDC 2112797'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Cl2 Co N2 O4, H2 O'
_chemical_formula_sum            'C34 H30 Cl2 Co N2 O5'
_chemical_formula_weight         676.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.19180(10)
_cell_length_b                   19.02700(10)
_cell_length_c                   13.23210(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.2720(10)
_cell_angle_gamma                90
_cell_volume                     3171.49(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23299
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5220
_cell_measurement_theta_min      4.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.158
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 -7 0.0374
1 -3 8 0.0456
-9 -1 3 0.0301
-1 -6 7 0.0433
5 -9 -4 0.0530
0 7 -7 0.0387
6 7 1 0.0814
-1 12 3 0.0538
-6 -6 6 0.0456
-5 7 6 0.0567
0 -10 5 0.0546
5 -3 5 0.0492
0 -11 -4 0.0568
4 8 4 0.0666
5 -10 -1 0.0543
4 -9 -5 0.0493
2 -11 -4 0.0526
5 10 -1 0.0741
3 11 -4 0.0582
1 4 -8 0.0437
1 8 -7 0.0395
-3 3 -6 0.0474
-6 3 -3 0.0414
3 0 7 0.0456

_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.679
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  25.00   0.50    0.38    --  -47.57  55.00 -64.00  174
  2  ω   -119.00 -34.00   0.50    0.38    --  -47.57 -55.00 152.00  170
  3  ω     -1.00  58.00   0.50    0.38    --   47.57 -55.00 152.00  118
  4  ω     83.00 109.00   0.50    0.38    --   47.57  55.00 -64.00   52
  5  ω   -158.00 -77.00   0.50    1.53    --  -86.25 -55.00 152.00  162
  6  ω    -41.00 -15.00   0.50    1.53    --  -86.25  55.00 -64.00   52
  7  ω     92.00 177.00   0.50    1.53    --  105.86  55.00 -64.00  170
  8  ω     34.00  59.00   0.50    1.53    --  105.86 -55.00 152.00   50
  9  ω   -118.00 -91.00   0.50    0.38    --  -47.57-125.00  90.00   54
 10  ω    -61.00  20.00   0.50    0.38    --  -47.57  57.00-150.00  162
 11  ω   -117.00 -82.00   0.50    0.38    --  -47.57-125.00 -90.00   70
 12  ω   -117.00 -82.00   0.50    0.38    --  -47.57-125.00 120.00   70
 13  ω     49.00  95.00   0.50    0.38    --   47.57-125.00   0.00   92
 14  ω    -37.00 -12.00   0.50    1.53    --  -86.25  30.00 150.00   50
 15  ω   -151.00-125.00   0.50    1.53    --  -86.25 -30.00-120.00   52
 16  ω    -37.00 -12.00   0.50    1.53    --  -86.25  30.00-150.00   50
 17  ω    -37.00 -11.00   0.50    1.53    --  -86.25  30.00  60.00   52
 18  ω    -45.00 -13.00   0.50    1.53    --  -86.25  61.00  90.00   64
 19  ω    103.00 158.00   0.50    1.53    --  105.86  45.00-150.00  110
 20  ω     34.00 101.00   0.50    1.53    --  105.86 -77.00 120.00  134
 21  ω     33.00  63.00   0.50    1.53    --  105.86 -94.00 -60.00   60
 22  ω     35.00  64.00   0.50    1.53    --  105.86 -94.00 -30.00   58
 23  ω     34.00 105.00   0.50    1.53    --  105.86 -94.00  30.00  142
 24  ω     35.00 105.00   0.50    1.53    --  105.86 -94.00  60.00  140
 25  ω     41.00 174.00   0.50    1.53    --  105.86   0.00  90.00  266
 26  ω     82.00 112.00   0.50    1.53    --  105.86-125.00 -60.00   60
 27  ω     33.00 104.00   0.50    1.53    --  105.86 -94.00 -90.00  142
 28  ω     55.00 122.00   0.50    1.53    --  105.86-139.00 -62.47  134
 29  ω     92.00 118.00   0.50    1.53    --  105.86  15.00 150.00   52
 30  ω    141.00 178.00   0.50    1.53    --  105.86  15.00 150.00   74
 31  ω     38.00  83.00   0.50    1.53    --  105.86 -77.00  60.00   90
 32  ω     35.00  90.00   0.50    1.53    --  105.86 -94.00 120.00  110
 33  ω     49.00  94.00   0.50    1.53    --  105.86 -77.00-180.00   90
 34  ω    113.00 177.00   0.50    1.53    --  105.86  30.00-120.00  128
 35  ω     95.00 124.00   0.50    1.53    --  105.86-142.00-152.71   58
 36  ω     67.00  93.00   0.50    1.53    --  105.86 -94.00 -30.00   52
 37  ω     81.00 106.00   0.50    1.53    --  105.86 -94.00 -60.00   50
 38  ω     68.00 105.00   0.50    1.53    --  105.86 -94.00   0.00   74
 39  ω     35.00  64.00   0.50    1.53    --  105.86 -61.00 -30.00   58
 40  ω     38.00  71.00   0.50    1.53    --  105.86 -61.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6133
_reflns_number_total             6576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+1.4617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          
;
For crystals of 2.H2O, disorder over two positions was modelled for both a methyl group of one acetate ligand, 
and one of the aryl groups of the bis(4-Cl-phenyl)iminoacenaphthene ligand.
Each component was refined freely to give the relative occupancies. 
For 2.H2O, 1 molecule of H2O was found disorder over two positions and refined freely to give an approximate 50:50 occupancy of each part. 
;
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl1)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(C17)=Sof(H17)=1-FVAR(1)
 Sof(Cl1B)=Sof(C17B)=Sof(H17B)=Sof(C16B)=Sof(C15B)=Sof(H15B)=Sof(C14B)=
 Sof(H14B)=Sof(C18B)=Sof(H18B)=FVAR(1)
 Sof(O1)=Sof(H1A)=Sof(H1B)=1-FVAR(2)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(2)
 Sof(C23)=Sof(H23G)=Sof(H23H)=Sof(H23I)=1-FVAR(3)
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(3)
4.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C21B(H21B), C6(H6), C15A(H15A), C18A(H18A), C14A(H14A), C17A(H17A),
 C8(H8), C21A(H21A), C4(H4), C10(H10), C9(H9), C17B(H17B), C15B(H15B),
 C14B(H14B), C18B(H18B), C18(H18), C14(H14), C15(H15), C17(H17)
4.c Fitted hexagon refined as free rotating group:
 C18(C13B,C14,C15,C16,C17)
4.d Idealised Me refined as rotating group:
 C19B(H19A,H19B,H19C), C23B(H23A,H23B,H23C), C19A(H19D,H19E,H19F), C23A(H23D,
 H23E,H23F), C23(H23G,H23H,H23I)
;
_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 0.71794(2) 0.67091(2) 0.81183(2) 0.02069(8) Uani 1 1 d . . . . .
Cl1A Cl 0.21609(3) 0.83359(2) 0.81133(3) 0.03306(11) Uani 1 1 d . . . . .
O2A O 0.69703(10) 0.58072(6) 0.89139(10) 0.0315(3) Uani 1 1 d . . . . .
O2B O 0.74634(8) 0.75132(6) 0.72044(9) 0.0238(2) Uani 1 1 d . . . . .
O1A O 0.67157(9) 0.72802(6) 0.91967(9) 0.0247(2) Uani 1 1 d . . . . .
O1B O 0.87739(9) 0.67056(6) 0.89464(9) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.55731(11) 0.67407(6) 0.70688(11) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.72696(10) 0.60667(7) 0.67700(10) 0.0205(3) Uani 1 1 d . . . . .
C19B C 1.06269(14) 0.68845(12) 0.93619(16) 0.0381(4) Uani 1 1 d . . . . .
H19A H 1.070802 0.702511 1.009421 0.057 Uiso 1 1 calc R U . . .
H19B H 1.112448 0.715215 0.908958 0.057 Uiso 1 1 calc R U . . .
H19C H 1.077650 0.638126 0.933902 0.057 Uiso 1 1 calc R U . . .
C23B C 0.83662(15) 0.81704(10) 0.62263(14) 0.0322(4) Uani 1 1 d . . . . .
H23A H 0.829395 0.788328 0.559387 0.048 Uiso 1 1 calc R U . . .
H23B H 0.903364 0.843419 0.639532 0.048 Uiso 1 1 calc R U . . .
H23C H 0.776931 0.849933 0.609322 0.048 Uiso 1 1 calc R U . . .
C5 C 0.58348(14) 0.50405(9) 0.33868(13) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.614539 0.474477 0.298148 0.032 Uiso 1 1 calc R U . . .
C21B C 0.93511(13) 0.74955(9) 0.78402(13) 0.0275(3) Uani 1 1 d . . . . .
H21B H 0.996809 0.769188 0.772182 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47734(14) 0.52020(9) 0.29959(13) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.436627 0.501856 0.233159 0.033 Uiso 1 1 calc R U . . .
C15A C 0.33521(13) 0.71784(9) 0.81295(13) 0.0277(3) Uani 1 1 d . . . . .
H15A H 0.294960 0.696584 0.853497 0.033 Uiso 1 1 calc R U . . .
C18A C 0.45079(16) 0.78030(10) 0.69279(17) 0.0371(4) Uani 1 1 d . . . . .
H18A H 0.490747 0.801718 0.652097 0.045 Uiso 1 1 calc R U . . .
C22A C 0.66361(18) 0.57807(10) 0.97178(14) 0.0405(5) Uani 1 1 d . . . . .
C2 C 0.63999(12) 0.60576(8) 0.60068(12) 0.0199(3) Uani 1 1 d . . . . .
C22B C 0.83686(13) 0.76985(8) 0.71470(13) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.49383(12) 0.59020(8) 0.45456(12) 0.0214(3) Uani 1 1 d . . . . .
C14A C 0.41540(13) 0.68059(9) 0.78850(13) 0.0256(3) Uani 1 1 d . . . . .
H14A H 0.431402 0.633918 0.813685 0.031 Uiso 1 1 calc R U . . .
C1 C 0.54523(12) 0.64336(8) 0.61794(12) 0.0214(3) Uani 1 1 d . . . . .
C20A C 0.63473(13) 0.70571(9) 0.99133(13) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.42855(13) 0.56414(8) 0.35816(12) 0.0240(3) Uani 1 1 d . . . . .
C16A C 0.31480(13) 0.78599(9) 0.77765(13) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.60305(12) 0.57313(8) 0.49522(12) 0.0201(3) Uani 1 1 d . . . . .
C20B C 0.95049(13) 0.70311(9) 0.86884(13) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.45524(12) 0.63291(8) 0.52246(13) 0.0224(3) Uani 1 1 d . . . . .
C17A C 0.37103(16) 0.81794(10) 0.71764(17) 0.0373(4) Uani 1 1 d . . . . .
H17A H 0.355549 0.864900 0.693640 0.045 Uiso 1 1 calc R U . . .
C8 C 0.31975(13) 0.58388(9) 0.33030(13) 0.0286(4) Uani 1 1 d . . . . .
H8 H 0.271994 0.567261 0.265993 0.034 Uiso 1 1 calc R U . . .
C19A C 0.59091(16) 0.76113(11) 1.04834(15) 0.0381(4) Uani 1 1 d . . . . .
H19D H 0.642295 0.799534 1.070033 0.057 Uiso 1 1 calc R U . . .
H19E H 0.577704 0.740408 1.111061 0.057 Uiso 1 1 calc R U . . .
H19F H 0.524248 0.779451 1.000975 0.057 Uiso 1 1 calc R U . . .
C13A C 0.47206(12) 0.71160(8) 0.72731(13) 0.0230(3) Uani 1 1 d . . . . .
C21A C 0.63030(19) 0.63498(11) 1.01942(15) 0.0422(5) Uani 1 1 d . . . . .
H21A H 0.601991 0.625125 1.076058 0.051 Uiso 1 1 calc R U . . .
C4 C 0.64814(13) 0.52985(8) 0.43704(12) 0.0227(3) Uani 1 1 d . . . . .
H4 H 0.721130 0.517566 0.462401 0.027 Uiso 1 1 calc R U . . .
C10 C 0.34971(13) 0.65237(9) 0.49238(14) 0.0271(3) Uani 1 1 d . . . . .
H10 H 0.322716 0.682261 0.535834 0.032 Uiso 1 1 calc R U . . .
C9 C 0.28292(13) 0.62666(9) 0.39524(14) 0.0293(4) Uani 1 1 d . . . . .
H9 H 0.210007 0.639417 0.374116 0.035 Uiso 1 1 calc R U . . .
Cl1B Cl 1.1524(2) 0.5278(8) 0.6542(8) 0.062(2) Uani 0.46(2) 1 d . . P A 1
C17B C 0.9582(7) 0.5881(8) 0.5771(9) 0.0263(19) Uani 0.46(2) 1 d . . P A 1
H17B H 0.982904 0.604483 0.520835 0.032 Uiso 0.46(2) 1 calc R U P A 1
C16B C 1.0191(8) 0.5456(8) 0.6541(12) 0.034(2) Uani 0.46(2) 1 d . . P A 1
C15B C 0.9910(8) 0.5185(8) 0.7371(10) 0.034(2) Uani 0.46(2) 1 d . . P A 1
H15B H 1.036664 0.487857 0.786838 0.041 Uiso 0.46(2) 1 calc R U P A 1
C14B C 0.8925(7) 0.5378(5) 0.7457(7) 0.0247(18) Uani 0.46(2) 1 d . . P A 1
H14B H 0.870928 0.522143 0.804272 0.030 Uiso 0.46(2) 1 calc R U P A 1
C18B C 0.8589(6) 0.6065(6) 0.5838(5) 0.0206(15) Uani 0.46(2) 1 d . . P A 1
H18B H 0.814128 0.636390 0.531993 0.025 Uiso 0.46(2) 1 calc R U P A 1
Cl1 Cl 1.1500(2) 0.5029(3) 0.6794(4) 0.0459(8) Uani 0.54(2) 1 d . . P A 2
C18 C 0.8658(5) 0.5945(4) 0.5846(4) 0.0237(18) Uani 0.54(2) 1 d G . P A 2
H18 H 0.825200 0.620375 0.524934 0.028 Uiso 0.54(2) 1 calc R U P A 2
C13B C 0.82463(12) 0.58056(8) 0.66778(12) 0.0204(3) Uani 1 1 d G . . . .
C14 C 0.8841(4) 0.5427(4) 0.7551(4) 0.0215(17) Uani 0.54(2) 1 d G . P A 2
H14 H 0.855941 0.533159 0.811946 0.026 Uiso 0.54(2) 1 calc R U P A 2
C15 C 0.9848(5) 0.5187(6) 0.7593(7) 0.0257(16) Uani 0.54(2) 1 d G . P A 2
H15 H 1.025446 0.492797 0.818938 0.031 Uiso 0.54(2) 1 calc R U P A 2
C16 C 1.0260(4) 0.5326(6) 0.6761(9) 0.0290(18) Uani 0.54(2) 1 d G . P A 2
C17 C 0.9665(6) 0.5705(6) 0.5888(7) 0.0263(19) Uani 0.54(2) 1 d G . P A 2
H17 H 0.994708 0.580012 0.531926 0.032 Uiso 0.54(2) 1 calc R U P A 2
O1 O 1.0885(9) 0.4574(6) 0.9916(10) 0.048(2) Uani 0.53(3) 1 d G . P B 2
H1A H 1.088944 0.418644 1.023518 0.072 Uiso 0.53(3) 1 d G U P B 2
H1B H 1.153406 0.469668 1.008364 0.072 Uiso 0.53(3) 1 d G U P B 2
O2 O 1.0509(12) 0.4367(6) 0.9528(11) 0.052(2) Uani 0.47(3) 1 d G . P B 1
H2A H 1.067158 0.402972 0.996816 0.078 Uiso 0.47(3) 1 d G U P B 1
H2B H 1.005458 0.460462 0.972395 0.078 Uiso 0.47(3) 1 d G U P B 1
C23A C 0.6318(14) 0.5078(5) 1.0164(7) 0.035(2) Uani 0.38(3) 1 d . . P C 1
H23D H 0.584407 0.480654 0.958426 0.052 Uiso 0.38(3) 1 calc R U P C 1
H23E H 0.595214 0.518501 1.069141 0.052 Uiso 0.38(3) 1 calc R U P C 1
H23F H 0.695762 0.480195 1.049601 0.052 Uiso 0.38(3) 1 calc R U P C 1
C23 C 0.6792(13) 0.5040(3) 1.0182(4) 0.046(2) Uani 0.62(3) 1 d . . P C 2
H23G H 0.635203 0.470919 0.966874 0.070 Uiso 0.62(3) 1 calc R U P C 2
H23H H 0.658323 0.502979 1.083342 0.070 Uiso 0.62(3) 1 calc R U P C 2
H23I H 0.754019 0.490629 1.034130 0.070 Uiso 0.62(3) 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
Co01 O2A 2.0740(12) . ?
Co01 O2B 2.0523(11) . ?
Co01 O1A 2.0273(11) . ?
Co01 O1B 2.0630(12) . ?
Co01 N1 2.1622(14) . ?
Co01 N2 2.1948(13) . ?
Cl1A C16A 1.7491(16) . ?
O2A C22A 1.268(2) . ?
O2B C22B 1.2688(19) . ?
O1A C20A 1.261(2) . ?
O1B C20B 1.275(2) . ?
N1 C1 1.281(2) . ?
N1 C13A 1.424(2) . ?
N2 C2 1.284(2) . ?
N2 C13B 1.4195(19) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C19B C20B 1.510(2) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B C22B 1.513(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(2) . ?
C5 C4 1.415(2) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.402(2) . ?
C21B C20B 1.395(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(2) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.389(2) . ?
C15A C16A 1.378(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.390(2) . ?
C18A C13A 1.386(2) . ?
C22A C21A 1.388(3) . ?
C22A C23A 1.569(9) . ?
C22A C23 1.526(6) . ?
C2 C1 1.515(2) . ?
C2 C3 1.472(2) . ?
C12 C7 1.401(2) . ?
C12 C3 1.418(2) . ?
C12 C11 1.414(2) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.386(2) . ?
C1 C11 1.468(2) . ?
C20A C19A 1.508(2) . ?
C20A C21A 1.402(3) . ?
C7 C8 1.422(2) . ?
C16A C17A 1.378(3) . ?
C3 C4 1.377(2) . ?
C11 C10 1.380(2) . ?
C17A H17A 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C21A H21A 0.9500 . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.413(2) . ?
C9 H9 0.9500 . ?
Cl1B C16B 1.790(7) . ?
C17B H17B 0.9500 . ?
C17B C16B 1.361(10) . ?
C17B C18B 1.384(7) . ?
C16B C15B 1.360(11) . ?
C15B H15B 0.9500 . ?
C15B C14B 1.386(9) . ?
C14B H14B 0.9500 . ?
C14B C13B 1.406(6) . ?
C18B H18B 0.9500 . ?
C18B C13B 1.407(5) . ?
Cl1 C16 1.719(3) . ?
C18 H18 0.9500 . ?
C18 C13B 1.3900 . ?
C18 C17 1.3900 . ?
C13B C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
O1 H1A 0.8491 . ?
O1 H1B 0.8508 . ?
O2 H2A 0.8503 . ?
O2 H2B 0.8504 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23 H23G 0.9800 . ?
C23 H23H 0.9800 . ?
C23 H23I 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
O2A Co01 N1 95.53(5) . . ?
O2A Co01 N2 89.96(5) . . ?
O2B Co01 O2A 172.26(5) . . ?
O2B Co01 O1B 88.84(5) . . ?
O2B Co01 N1 85.21(5) . . ?
O2B Co01 N2 82.69(5) . . ?
O1A Co01 O2A 88.44(5) . . ?
O1A Co01 O2B 99.28(4) . . ?
O1A Co01 O1B 95.80(5) . . ?
O1A Co01 N1 89.67(5) . . ?
O1A Co01 N2 166.22(5) . . ?
O1B Co01 O2A 89.77(5) . . ?
O1B Co01 N1 172.50(5) . . ?
O1B Co01 N2 97.88(5) . . ?
N1 Co01 N2 76.86(5) . . ?
C22A O2A Co01 126.21(12) . . ?
C22B O2B Co01 125.60(10) . . ?
C20A O1A Co01 127.84(11) . . ?
C20B O1B Co01 126.09(11) . . ?
C1 N1 Co01 114.10(10) . . ?
C1 N1 C13A 120.88(14) . . ?
C13A N1 Co01 124.79(10) . . ?
C2 N2 Co01 113.29(10) . . ?
C2 N2 C13B 123.34(13) . . ?
C13B N2 Co01 122.30(10) . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C20B C19B H19A 109.5 . . ?
C20B C19B H19B 109.5 . . ?
C20B C19B H19C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.45(15) . . ?
C4 C5 H5 118.8 . . ?
C22B C21B H21B 117.0 . . ?
C20B C21B H21B 117.0 . . ?
C20B C21B C22B 125.90(15) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.18(15) . . ?
C7 C6 H6 119.9 . . ?
C14A C15A H15A 120.4 . . ?
C16A C15A H15A 120.4 . . ?
C16A C15A C14A 119.15(16) . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C13A C18A C17A 120.09(17) . . ?
O2A C22A C21A 125.86(17) . . ?
O2A C22A C23A 123.3(5) . . ?
O2A C22A C23 109.6(5) . . ?
C21A C22A C23A 109.7(5) . . ?
C21A C22A C23 124.1(4) . . ?
N2 C2 C1 117.36(13) . . ?
N2 C2 C3 135.91(14) . . ?
C3 C2 C1 106.64(13) . . ?
O2B C22B C23B 115.86(15) . . ?
O2B C22B C21B 126.02(15) . . ?
C21B C22B C23B 118.11(15) . . ?
C7 C12 C3 123.04(15) . . ?
C7 C12 C11 122.83(15) . . ?
C11 C12 C3 114.05(14) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A C15A 119.93(15) . . ?
C13A C14A H14A 120.0 . . ?
N1 C1 C2 118.08(14) . . ?
N1 C1 C11 134.50(14) . . ?
C11 C1 C2 107.39(13) . . ?
O1A C20A C19A 115.57(16) . . ?
O1A C20A C21A 125.33(16) . . ?
C21A C20A C19A 119.09(16) . . ?
C6 C7 C8 126.94(15) . . ?
C12 C7 C6 116.77(15) . . ?
C12 C7 C8 116.29(15) . . ?
C15A C16A Cl1A 119.11(13) . . ?
C15A C16A C17A 121.73(15) . . ?
C17A C16A Cl1A 119.16(13) . . ?
C12 C3 C2 106.03(13) . . ?
C4 C3 C2 134.90(14) . . ?
C4 C3 C12 118.93(14) . . ?
O1B C20B C19B 116.05(16) . . ?
O1B C20B C21B 125.60(15) . . ?
C21B C20B C19B 118.34(15) . . ?
C12 C11 C1 105.85(13) . . ?
C10 C11 C12 119.58(15) . . ?
C10 C11 C1 134.49(15) . . ?
C18A C17A H17A 120.5 . . ?
C16A C17A C18A 118.92(17) . . ?
C16A C17A H17A 120.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.78(15) . . ?
C9 C8 H8 119.6 . . ?
C20A C19A H19D 109.5 . . ?
C20A C19A H19E 109.5 . . ?
C20A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C13A N1 120.30(15) . . ?
C18A C13A C14A 120.16(15) . . ?
C14A C13A N1 119.38(14) . . ?
C22A C21A C20A 125.77(17) . . ?
C22A C21A H21A 117.1 . . ?
C20A C21A H21A 117.1 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.63(15) . . ?
C3 C4 H4 120.7 . . ?
C11 C10 H10 120.9 . . ?
C11 C10 C9 118.22(16) . . ?
C9 C10 H10 120.9 . . ?
C8 C9 C10 122.26(15) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C16B C17B H17B 121.2 . . ?
C16B C17B C18B 117.5(5) . . ?
C18B C17B H17B 121.2 . . ?
C17B C16B Cl1B 118.3(7) . . ?
C15B C16B Cl1B 115.6(7) . . ?
C15B C16B C17B 125.9(6) . . ?
C16B C15B H15B 121.5 . . ?
C16B C15B C14B 117.0(6) . . ?
C14B C15B H15B 121.5 . . ?
C15B C14B H14B 120.0 . . ?
C15B C14B C13B 120.1(6) . . ?
C13B C14B H14B 120.0 . . ?
C17B C18B H18B 120.2 . . ?
C17B C18B C13B 119.6(6) . . ?
C13B C18B H18B 120.2 . . ?
C13B C18 H18 120.0 . . ?
C13B C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C14B C13B N2 122.4(4) . . ?
C14B C13B C18B 119.8(5) . . ?
C18B C13B N2 117.3(4) . . ?
C18 C13B N2 125.4(3) . . ?
C18 C13B C14 120.0 . . ?
C14 C13B N2 114.4(3) . . ?
C13B C14 H14 120.0 . . ?
C15 C14 C13B 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 Cl1 120.7(5) . . ?
C17 C16 Cl1 119.3(5) . . ?
C17 C16 C15 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C23 H23G 109.5 . . ?
C22A C23 H23H 109.5 . . ?
C22A C23 H23I 109.5 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 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
Co01 O2A C22A C21A 2.9(3) . . . . ?
Co01 O2A C22A C23A 169.4(7) . . . . ?
Co01 O2A C22A C23 -169.5(5) . . . . ?
Co01 O2B C22B C23B 164.77(11) . . . . ?
Co01 O2B C22B C21B -14.0(2) . . . . ?
Co01 O1A C20A C19A -170.57(11) . . . . ?
Co01 O1A C20A C21A 8.3(2) . . . . ?
Co01 O1B C20B C19B -173.74(12) . . . . ?
Co01 O1B C20B C21B 5.4(2) . . . . ?
Co01 N1 C1 C2 3.85(17) . . . . ?
Co01 N1 C1 C11 -178.40(15) . . . . ?
Co01 N1 C13A C18A 91.13(19) . . . . ?
Co01 N1 C13A C14A -84.28(17) . . . . ?
Co01 N2 C2 C1 -4.33(17) . . . . ?
Co01 N2 C2 C3 179.43(15) . . . . ?
Co01 N2 C13B C14B 57.5(6) . . . . ?
Co01 N2 C13B C18B -114.4(5) . . . . ?
Co01 N2 C13B C18 -121.1(4) . . . . ?
Co01 N2 C13B C14 53.9(4) . . . . ?
Cl1A C16A C17A C18A 178.79(16) . . . . ?
O2A C22A C21A C20A -4.7(4) . . . . ?
O1A C20A C21A C22A -1.4(3) . . . . ?
N1 C1 C11 C12 -176.39(17) . . . . ?
N1 C1 C11 C10 0.2(3) . . . . ?
N2 C2 C1 N1 0.4(2) . . . . ?
N2 C2 C1 C11 -177.92(13) . . . . ?
N2 C2 C3 C12 176.03(17) . . . . ?
N2 C2 C3 C4 0.5(3) . . . . ?
N2 C13B C14 C15 -175.3(3) . . . . ?
C5 C6 C7 C12 1.0(2) . . . . ?
C5 C6 C7 C8 -177.97(15) . . . . ?
C6 C5 C4 C3 -0.5(2) . . . . ?
C6 C7 C8 C9 179.55(16) . . . . ?
C15A C14A C13A N1 177.12(15) . . . . ?
C15A C14A C13A C18A 1.7(3) . . . . ?
C15A C16A C17A C18A -0.4(3) . . . . ?
C2 N2 C13B C14B -135.2(6) . . . . ?
C2 N2 C13B C18B 53.0(6) . . . . ?
C2 N2 C13B C18 46.3(5) . . . . ?
C2 N2 C13B C14 -138.7(4) . . . . ?
C2 C1 C11 C12 1.53(16) . . . . ?
C2 C1 C11 C10 178.10(17) . . . . ?
C2 C3 C4 C5 175.05(16) . . . . ?
C22B C21B C20B O1B 1.9(3) . . . . ?
C22B C21B C20B C19B -178.99(17) . . . . ?
C12 C7 C8 C9 0.5(2) . . . . ?
C12 C3 C4 C5 0.0(2) . . . . ?
C12 C11 C10 C9 2.0(2) . . . . ?
C14A C15A C16A Cl1A -178.39(13) . . . . ?
C14A C15A C16A C17A 0.8(3) . . . . ?
C1 N1 C13A C18A -83.1(2) . . . . ?
C1 N1 C13A C14A 101.50(19) . . . . ?
C1 C2 C3 C12 -0.48(16) . . . . ?
C1 C2 C3 C4 -175.98(16) . . . . ?
C1 C11 C10 C9 -174.20(17) . . . . ?
C7 C12 C3 C2 -175.30(14) . . . . ?
C7 C12 C3 C4 1.1(2) . . . . ?
C7 C12 C11 C1 174.90(14) . . . . ?
C7 C12 C11 C10 -2.3(2) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C16A C15A C14A C13A -1.4(3) . . . . ?
C3 C2 C1 N1 177.67(13) . . . . ?
C3 C2 C1 C11 -0.65(16) . . . . ?
C3 C12 C7 C6 -1.6(2) . . . . ?
C3 C12 C7 C8 177.56(14) . . . . ?
C3 C12 C11 C1 -1.97(18) . . . . ?
C3 C12 C11 C10 -179.16(14) . . . . ?
C20B C21B C22B O2B 2.8(3) . . . . ?
C20B C21B C22B C23B -175.86(16) . . . . ?
C11 C12 C7 C6 -178.15(14) . . . . ?
C11 C12 C7 C8 1.0(2) . . . . ?
C11 C12 C3 C2 1.56(17) . . . . ?
C11 C12 C3 C4 177.92(14) . . . . ?
C11 C10 C9 C8 -0.6(3) . . . . ?
C17A C18A C13A N1 -176.67(18) . . . . ?
C17A C18A C13A C14A -1.3(3) . . . . ?
C19A C20A C21A C22A 177.5(2) . . . . ?
C13A N1 C1 C2 178.65(13) . . . . ?
C13A N1 C1 C11 -3.6(3) . . . . ?
C13A C18A C17A C16A 0.6(3) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
Cl1B C16B C15B C14B 173.0(10) . . . . ?
C17B C16B C15B C14B -2.1(10) . . . . ?
C17B C18B C13B N2 173.7(5) . . . . ?
C17B C18B C13B C14B 1.7(7) . . . . ?
C16B C17B C18B C13B -0.6(8) . . . . ?
C16B C15B C14B C13B 3.1(8) . . . . ?
C15B C14B C13B N2 -174.6(5) . . . . ?
C15B C14B C13B C18B -3.0(7) . . . . ?
C18B C17B C16B Cl1B -174.2(9) . . . . ?
C18B C17B C16B C15B 0.8(9) . . . . ?
Cl1 C16 C17 C18 179.6(7) . . . . ?
C18 C13B C14 C15 0.0 . . . . ?
C13B N2 C2 C1 -172.74(13) . . . . ?
C13B N2 C2 C3 11.0(3) . . . . ?
C13B C18 C17 C16 0.0 . . . . ?
C13B C14 C15 C16 0.0 . . . . ?
C14 C15 C16 Cl1 -179.6(7) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C17 C18 C13B N2 174.7(3) . . . . ?
C17 C18 C13B C14 0.0 . . . . ?
C23A C22A C21A C20A -172.8(6) . . . . ?
C23 C22A C21A C20A 166.7(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
;
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 2112799'
loop_
_audit_author_name
_audit_author_address
'Moya Hay'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C34 H30 Co N2 O4), [+ solvents]'
_chemical_formula_sum            'C34 H30 Co N2 O4'
_chemical_formula_weight         589.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.221(6)
_cell_length_b                   19.317(4)
_cell_length_c                   21.459(4)
_cell_angle_alpha                90
_cell_angle_beta                 133.02(3)
_cell_angle_gamma                90
_cell_volume                     9159(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.658
_cell_measurement_theta_min      3.064
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.2010 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8809.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            78316
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.269
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10704
_reflns_number_total             13257
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         13257
_refine_ls_number_restraints     1003
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.050
_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)+(0.0820P)²+1.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          
;
A coordinated acetate ligand and Ph group of coordinated bis(phenylimino)acenaphthene ligand were found to be
disordered over 2 positions. In both cases, the disorder atoms associated with each part were restrained to have 
similar anisotropic displacement parameters. Where necessary for the phenyl group, displacement parameters of 
equivalent atoms were constrained to be equal.
;
_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
2. Restrained planarity
 C13B, C18C, C17C, C16B, C15C, C14C
 with sigma of 0.1
3. Rigid bond restraints
 C13B, C14B, C14C, C15B, C15C, C16B, C17B, C17C, C18B, C18C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19C, C19B, C20C, C20B, O1C, O1B, O2C, O2B, C22B, C22C, C21C, C21B, C23B, C23C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13B \\sim C14B \\sim C14C \\sim C15B \\sim C15C \\sim C16B \\sim C17B \\sim
C17C \\sim C18B \\sim C18C: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C19C \\sim C19B \\sim C20C \\sim C20B \\sim O1C \\sim O1B \\sim O2C \\sim O2B
\\sim C22B \\sim C22C \\sim C21C \\sim C21B \\sim C23B \\sim C23C: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C14C) = Uanis(C14B)
Uanis(C15C) = Uanis(C15B)
Uanis(C19B) = Uanis(C19C)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O2C)=Sof(O1C)=Sof(C23C)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C21C)=Sof(H21C)=
 Sof(C19C)=Sof(H19G)=Sof(H19H)=Sof(H19I)=Sof(C22C)=Sof(C20C)=1-FVAR(1)
 Sof(O2B)=Sof(O1B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(C23B)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20B)=FVAR(1)
 Sof(C17C)=Sof(H17C)=Sof(C14C)=Sof(H14C)=Sof(C18C)=Sof(H18C)=Sof(C15C)=
 Sof(H15C)=1-FVAR(2)
 Sof(C14B)=Sof(H14B)=Sof(C18B)=Sof(H18B)=Sof(C17B)=Sof(H17B)=Sof(C15B)=
 Sof(H15B)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C21A(H21A), C15A(H15A), C17A(H17A), C8(H8), C5(H5), C10(H10), C16A(H16A),
 C14A(H14A), C4(H4), C18A(H18A), C9(H9), C6(H6), C21B(H21B), C14B(H14B),
 C18B(H18B), C17B(H17B), C15B(H15B), C17C(H17C), C21C(H21C), C14C(H14C),
 C18C(H18C), C15C(H15C), C28(H28), C32(H32), C39(H39), C26(H26), C36(H36),
 C33(H33), C27(H27), C34(H34), C35(H35)
7.b Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C19B(H19D,
 H19E,H19F), C23C(H23G,H23H,H23I), C19C(H19G,H19H,H19I), C41(H41A,H41B,H41C),
 C37(H37A,H37B,H37C)
;
_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 0.31192(2) 0.41736(2) 0.68687(2) 0.06630(9) Uani 1 1 d . . . . .
O1A O 0.31936(6) 0.31240(7) 0.69020(8) 0.0805(3) Uani 1 1 d . . . . .
O2A O 0.39585(6) 0.42226(6) 0.80858(8) 0.0777(3) Uani 1 1 d . . . . .
N1 N 0.34249(6) 0.42627(6) 0.62010(8) 0.0623(3) Uani 1 1 d . . . . .
N2 N 0.31893(6) 0.53020(7) 0.67914(8) 0.0684(3) Uani 1 1 d . . . . .
C21A C 0.41585(10) 0.30330(12) 0.82806(14) 0.1020(7) Uani 1 1 d . . . . .
H21A H 0.444786 0.270882 0.867651 0.122 Uiso 1 1 calc R U . . .
C15A C 0.31097(11) 0.27762(11) 0.48644(14) 0.0932(6) Uani 1 1 d . . . . .
H15A H 0.277705 0.252989 0.439875 0.112 Uiso 1 1 calc R U . . .
C17A C 0.41649(12) 0.29421(14) 0.5921(2) 0.1167(8) Uani 1 1 d . . . . .
H17A H 0.455255 0.281091 0.617299 0.140 Uiso 1 1 calc R U . . .
C20A C 0.36369(9) 0.27764(10) 0.74830(13) 0.0874(5) Uani 1 1 d . . . . .
C8 C 0.35702(10) 0.61183(14) 0.45182(15) 0.0982(6) Uani 1 1 d . . . . .
H8 H 0.360279 0.641490 0.420968 0.118 Uiso 1 1 calc R U . . .
C7 C 0.35225(8) 0.63979(10) 0.50764(12) 0.0827(5) Uani 1 1 d . . . . .
C5 C 0.34579(10) 0.72904(11) 0.58020(17) 0.1065(8) Uani 1 1 d . . . . .
H5 H 0.346856 0.775880 0.591195 0.128 Uiso 1 1 calc R U . . .
C13B C 0.30513(8) 0.58204(9) 0.71116(11) 0.0755(4) Uani 1 1 d . U . . .
C10 C 0.35355(8) 0.49450(11) 0.48816(11) 0.0773(4) Uani 1 1 d . . . . .
H10 H 0.354367 0.447154 0.481156 0.093 Uiso 1 1 calc R U . . .
C16A C 0.36710(13) 0.25903(11) 0.52189(18) 0.1023(7) Uani 1 1 d . . . . .
H16A H 0.372320 0.222698 0.498979 0.123 Uiso 1 1 calc R U . . .
C19A C 0.36021(15) 0.20135(14) 0.7286(2) 0.1501(14) Uani 1 1 d . . . . .
H19A H 0.400026 0.181530 0.768407 0.225 Uiso 1 1 calc R U . . .
H19B H 0.343891 0.196143 0.671775 0.225 Uiso 1 1 calc R U . . .
H19C H 0.334508 0.178083 0.733324 0.225 Uiso 1 1 calc R U . . .
C3 C 0.33904(6) 0.61112(8) 0.60704(9) 0.0663(3) Uani 1 1 d . . . . .
C11 C 0.34893(6) 0.51987(8) 0.54401(9) 0.0622(3) Uani 1 1 d . . . . .
C14A C 0.30209(8) 0.33235(10) 0.51794(12) 0.0806(4) Uani 1 1 d . . . . .
H14A H 0.263162 0.344233 0.493082 0.097 Uiso 1 1 calc R U . . .
C2 C 0.33221(6) 0.54634(8) 0.63572(8) 0.0601(3) Uani 1 1 d . . . . .
C4 C 0.33797(8) 0.68002(9) 0.62150(13) 0.0857(5) Uani 1 1 d . . . . .
H4 H 0.332334 0.694191 0.657086 0.103 Uiso 1 1 calc R U . . .
C18A C 0.40875(9) 0.34973(12) 0.62599(16) 0.0957(6) Uani 1 1 d . . . . .
H18A H 0.442136 0.372731 0.674427 0.115 Uiso 1 1 calc R U . . .
C9 C 0.35696(10) 0.54293(14) 0.44232(14) 0.0955(6) Uani 1 1 d . . . . .
H9 H 0.359259 0.526525 0.403858 0.115 Uiso 1 1 calc R U . . .
C1 C 0.34231(5) 0.48810(7) 0.59968(8) 0.0576(3) Uani 1 1 d . . . . .
C6 C 0.35171(10) 0.71007(12) 0.52559(17) 0.1038(7) Uani 1 1 d . . . . .
H6 H 0.355543 0.744252 0.499010 0.125 Uiso 1 1 calc R U . . .
C12 C 0.34740(6) 0.59170(8) 0.55224(9) 0.0647(3) Uani 1 1 d . . . . .
C23A C 0.48702(10) 0.38938(14) 0.94302(13) 0.1010(7) Uani 1 1 d . . . . .
H23A H 0.516207 0.405526 0.941286 0.151 Uiso 1 1 calc R U . . .
H23B H 0.502306 0.348793 0.978168 0.151 Uiso 1 1 calc R U . . .
H23C H 0.479644 0.424909 0.966283 0.151 Uiso 1 1 calc R U . . .
C13A C 0.35128(7) 0.36960(8) 0.58671(10) 0.0649(3) Uani 1 1 d . . . . .
C22A C 0.42849(7) 0.37190(11) 0.85363(10) 0.0752(4) Uani 1 1 d . . . . .
O2B O 0.2286(6) 0.4269(7) 0.5696(9) 0.078(2) Uani 0.462(11) 1 d . U P A 1
O1B O 0.2741(6) 0.4142(7) 0.7345(9) 0.088(2) Uani 0.462(11) 1 d . U P A 1
C21B C 0.1726(5) 0.4169(5) 0.6048(7) 0.0904(19) Uani 0.462(11) 1 d . U P A 1
H21B H 0.133540 0.408466 0.581634 0.109 Uiso 0.462(11) 1 calc R U P A 1
C14B C 0.2463(4) 0.6111(6) 0.6557(5) 0.107(2) Uani 0.650(15) 1 d . U P B 1
H14B H 0.217129 0.597281 0.599021 0.129 Uiso 0.650(15) 1 calc R U P B 1
C22B C 0.1794(7) 0.4288(9) 0.5517(9) 0.089(3) Uani 0.462(11) 1 d . U P A 1
C23B C 0.1247(8) 0.4246(12) 0.4418(9) 0.090(2) Uani 0.462(11) 1 d . U P A 1
H23D H 0.099186 0.385219 0.424494 0.135 Uiso 0.462(11) 1 calc R U P A 1
H23E H 0.143901 0.420196 0.420277 0.135 Uiso 0.462(11) 1 calc R U P A 1
H23F H 0.100789 0.466042 0.419638 0.135 Uiso 0.462(11) 1 calc R U P A 1
C19B C 0.2053(6) 0.4067(11) 0.7506(8) 0.170(5) Uani 0.462(11) 1 d . U P A 1
H19D H 0.202886 0.451240 0.767945 0.255 Uiso 0.462(11) 1 calc R U P A 1
H19E H 0.236453 0.379742 0.800114 0.255 Uiso 0.462(11) 1 calc R U P A 1
H19F H 0.167165 0.383262 0.718142 0.255 Uiso 0.462(11) 1 calc R U P A 1
C18B C 0.3469(5) 0.5981(6) 0.7967(8) 0.0710(13) Uani 0.650(15) 1 d . U P B 1
H18B H 0.384520 0.576463 0.833431 0.085 Uiso 0.650(15) 1 calc R U P B 1
C17B C 0.3316(5) 0.6488(5) 0.8283(8) 0.0868(18) Uani 0.650(15) 1 d . U P B 1
H17B H 0.359607 0.660624 0.885795 0.104 Uiso 0.650(15) 1 calc R U P B 1
C15B C 0.2328(4) 0.6612(6) 0.6882(5) 0.125(3) Uani 0.650(15) 1 d . U P B 1
H15B H 0.195119 0.682543 0.653164 0.150 Uiso 0.650(15) 1 calc R U P B 1
C20B C 0.2202(4) 0.4160(5) 0.6954(6) 0.091(2) Uani 0.462(11) 1 d . U P A 1
O2C O 0.2284(6) 0.4109(6) 0.5624(8) 0.0697(14) Uani 0.538(11) 1 d . U P A 2
O1C O 0.2690(6) 0.4338(6) 0.7279(8) 0.091(2) Uani 0.538(11) 1 d . U P A 2
C23C C 0.1225(8) 0.4298(12) 0.4561(9) 0.123(5) Uani 0.538(11) 1 d . U P A 2
H23G H 0.125872 0.417605 0.416129 0.184 Uiso 0.538(11) 1 calc R U P A 2
H23H H 0.109882 0.477220 0.447520 0.184 Uiso 0.538(11) 1 calc R U P A 2
H23I H 0.093228 0.400422 0.447756 0.184 Uiso 0.538(11) 1 calc R U P A 2
C17C C 0.3293(10) 0.6317(9) 0.8291(14) 0.087(3) Uani 0.350(15) 1 d . U P B 2
H17C H 0.355473 0.635098 0.888069 0.105 Uiso 0.350(15) 1 calc R U P B 2
C21C C 0.1681(5) 0.4400(6) 0.5920(7) 0.114(3) Uani 0.538(11) 1 d . U P A 2
H21C H 0.129041 0.452642 0.566027 0.137 Uiso 0.538(11) 1 calc R U P A 2
C19C C 0.1931(5) 0.4563(9) 0.7278(7) 0.170(5) Uani 0.538(11) 1 d . U P A 2
H19G H 0.149753 0.456388 0.689460 0.255 Uiso 0.538(11) 1 calc R U P A 2
H19H H 0.208493 0.500957 0.754219 0.255 Uiso 0.538(11) 1 calc R U P A 2
H19I H 0.209523 0.421692 0.770845 0.255 Uiso 0.538(11) 1 calc R U P A 2
C22C C 0.1776(6) 0.4216(6) 0.5375(7) 0.0705(15) Uani 0.538(11) 1 d . U P A 2
C14C C 0.2636(6) 0.6306(10) 0.6626(10) 0.107(2) Uani 0.350(15) 1 d . U P B 2
H14C H 0.241052 0.631126 0.604398 0.129 Uiso 0.350(15) 1 calc R U P B 2
C20C C 0.2111(5) 0.4405(6) 0.6788(7) 0.116(3) Uani 0.538(11) 1 d . U P A 2
C18C C 0.3394(9) 0.5863(11) 0.7976(14) 0.069(2) Uani 0.350(15) 1 d . U P B 2
H18C H 0.370728 0.554896 0.833741 0.082 Uiso 0.350(15) 1 calc R U P B 2
C15C C 0.2536(7) 0.6801(11) 0.6978(11) 0.125(3) Uani 0.350(15) 1 d . U P B 2
H15C H 0.227588 0.716518 0.663584 0.150 Uiso 0.350(15) 1 calc R U P B 2
Co2 Co 0.000000 0.60944(2) 0.250000 0.05372(9) Uani 1 2 d S T P . .
O4 O 0.09287(4) 0.60922(5) 0.34191(7) 0.0666(3) Uani 1 1 d . . . . .
O3 O 0.00213(5) 0.54130(6) 0.18076(7) 0.0709(3) Uani 1 1 d . . . . .
N3 N -0.00248(5) 0.69789(6) 0.31033(7) 0.0544(2) Uani 1 1 d . . . . .
C25 C -0.00614(5) 0.82916(6) 0.29904(7) 0.0516(2) Uani 1 1 d . . . . .
C30 C 0.000000 0.86918(9) 0.250000 0.0495(3) Uani 1 2 d S T P . .
C41 C 0.19309(8) 0.57212(13) 0.42195(14) 0.1013(7) Uani 1 1 d . . . . .
H41A H 0.209279 0.615155 0.422569 0.152 Uiso 1 1 calc R U . . .
H41B H 0.213478 0.534347 0.421419 0.152 Uiso 1 1 calc R U . . .
H41C H 0.198998 0.569019 0.471852 0.152 Uiso 1 1 calc R U . . .
C29 C 0.000000 0.94166(9) 0.250000 0.0554(4) Uani 1 2 d S T P . .
C28 C -0.00773(7) 0.97396(7) 0.30093(10) 0.0650(3) Uani 1 1 d . . . . .
H28 H -0.008890 1.022013 0.302206 0.078 Uiso 1 1 calc R U . . .
C32 C 0.03771(8) 0.66331(10) 0.44803(11) 0.0795(4) Uani 1 1 d . . . . .
H32 H 0.073162 0.649782 0.462169 0.095 Uiso 1 1 calc R U . . .
C39 C 0.10752(7) 0.52263(9) 0.28002(11) 0.0752(4) Uani 1 1 d . . . . .
H39 H 0.137166 0.495261 0.290071 0.090 Uiso 1 1 calc R U . . .
C26 C -0.01249(7) 0.86251(8) 0.34910(9) 0.0622(3) Uani 1 1 d . . . . .
H26 H -0.016022 0.837560 0.382594 0.075 Uiso 1 1 calc R U . . .
C36 C -0.06248(9) 0.70876(11) 0.34743(13) 0.0839(5) Uani 1 1 d . . . . .
H36 H -0.094610 0.726889 0.293815 0.101 Uiso 1 1 calc R U . . .
C24 C -0.00310(5) 0.75627(6) 0.28208(7) 0.0503(2) Uani 1 1 d . . . . .
C33 C 0.03131(12) 0.65502(13) 0.50573(13) 0.1030(7) Uani 1 1 d . . . . .
H33 H 0.063184 0.636986 0.559537 0.124 Uiso 1 1 calc R U . . .
C27 C -0.01353(7) 0.93550(8) 0.34844(11) 0.0686(3) Uani 1 1 d . . . . .
H27 H -0.018360 0.958330 0.381630 0.082 Uiso 1 1 calc R U . . .
C34 C -0.02123(13) 0.67301(12) 0.48441(16) 0.1027(7) Uani 1 1 d . . . . .
H34 H -0.024843 0.667734 0.523855 0.123 Uiso 1 1 calc R U . . .
C40 C 0.12608(6) 0.56871(9) 0.34306(10) 0.0669(3) Uani 1 1 d . . . . .
C38 C 0.04810(7) 0.51350(8) 0.20243(11) 0.0707(4) Uani 1 1 d . . . . .
C37 C 0.03677(12) 0.46753(15) 0.13548(18) 0.1228(10) Uani 1 1 d . . . . .
H37A H 0.004662 0.486754 0.079954 0.184 Uiso 1 1 calc R U . . .
H37B H 0.025519 0.422053 0.138511 0.184 Uiso 1 1 calc R U . . .
H37C H 0.072938 0.464678 0.145588 0.184 Uiso 1 1 calc R U . . .
C31 C -0.00929(7) 0.69192(7) 0.36941(9) 0.0594(3) Uani 1 1 d . . . . .
C35 C -0.06794(12) 0.69845(12) 0.40618(18) 0.1005(6) Uani 1 1 d . . . . .
H35 H -0.104124 0.709204 0.391324 0.121 Uiso 1 1 calc R U . . .
C16B C 0.27865(16) 0.67835(16) 0.77661(19) 0.1204(9) Uani 1 1 d . U . . .
H16B H 0.2686(12) 0.7096(15) 0.8006(18) 0.130(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1A 2.0360(14) . ?
Co1 O2A 2.0554(17) . ?
Co1 N1 2.1778(14) . ?
Co1 N2 2.2072(15) . ?
Co1 O2B 2.015(14) . ?
Co1 O1B 1.988(16) . ?
Co1 O2C 2.079(13) . ?
Co1 O1C 2.028(13) . ?
O1A C20A 1.233(2) . ?
O2A C22A 1.246(2) . ?
N1 C1 1.2710(19) . ?
N1 C13A 1.429(2) . ?
N2 C13B 1.428(2) . ?
N2 C2 1.279(2) . ?
C21A H21A 0.9300 . ?
C21A C20A 1.407(3) . ?
C21A C22A 1.385(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.351(3) . ?
C15A C14A 1.376(3) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.375(4) . ?
C17A C18A 1.402(3) . ?
C20A C19A 1.517(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.408(3) . ?
C8 C9 1.346(4) . ?
C7 C6 1.414(3) . ?
C7 C12 1.411(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.422(3) . ?
C5 C6 1.351(4) . ?
C13B C14B 1.417(8) . ?
C13B C18B 1.378(13) . ?
C13B C14C 1.325(17) . ?
C13B C18C 1.38(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(2) . ?
C10 C9 1.411(3) . ?
C16A H16A 0.9300 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C3 C2 1.470(2) . ?
C3 C4 1.372(2) . ?
C3 C12 1.412(2) . ?
C11 C1 1.473(2) . ?
C11 C12 1.403(2) . ?
C14A H14A 0.9300 . ?
C14A C13A 1.383(2) . ?
C2 C1 1.510(2) . ?
C4 H4 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C13A 1.370(2) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23A C22A 1.514(3) . ?
O2B C22B 1.26(2) . ?
O1B C20B 1.221(16) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.309(19) . ?
C21B C20B 1.425(13) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.405(11) . ?
C22B C23B 1.73(2) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C19B C20B 1.539(15) . ?
C18B H18B 0.9300 . ?
C18B C17B 1.436(16) . ?
C17B H17B 0.9300 . ?
C17B C16B 1.302(12) . ?
C15B H15B 0.9300 . ?
C15B C16B 1.429(9) . ?
O2C C22C 1.251(18) . ?
O1C C20C 1.293(14) . ?
C23C H23G 0.9600 . ?
C23C H23H 0.9600 . ?
C23C H23I 0.9600 . ?
C23C C22C 1.37(2) . ?
C17C H17C 0.9300 . ?
C17C C18C 1.27(3) . ?
C17C C16B 1.44(2) . ?
C21C H21C 0.9300 . ?
C21C C22C 1.427(15) . ?
C21C C20C 1.362(13) . ?
C19C H19G 0.9600 . ?
C19C H19H 0.9600 . ?
C19C H19I 0.9600 . ?
C19C C20C 1.510(13) . ?
C14C H14C 0.9300 . ?
C14C C15C 1.37(2) . ?
C18C H18C 0.9300 . ?
C15C H15C 0.9300 . ?
C15C C16B 1.298(18) . ?
Co2 O4 2.0528(15) . ?
Co2 O4 2.0529(15) 2 ?
Co2 O3 2.0187(11) . ?
Co2 O3 2.0187(11) 2 ?
Co2 N3 2.1756(12) . ?
Co2 N3 2.1757(12) 2 ?
O4 C40 1.2594(19) . ?
O3 C38 1.2460(19) . ?
N3 C24 1.2744(17) . ?
N3 C31 1.4211(17) . ?
C25 C30 1.4162(15) . ?
C25 C26 1.3739(18) . ?
C25 C24 1.4727(17) . ?
C30 C29 1.400(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C40 1.515(2) . ?
C29 C28 1.4095(17) . ?
C29 C28 1.4096(17) 2 ?
C28 H28 0.9300 . ?
C28 C27 1.366(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C32 C31 1.378(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(2) . ?
C39 C38 1.396(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.410(2) . ?
C36 H36 0.9300 . ?
C36 C31 1.370(2) . ?
C36 C35 1.393(3) . ?
C24 C24 1.511(2) 2 ?
C33 H33 0.9300 . ?
C33 C34 1.364(4) . ?
C27 H27 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.349(4) . ?
C38 C37 1.516(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C35 H35 0.9300 . ?
C16B H16B 0.97(3) . ?

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
O1A Co1 O2A 89.44(5) . . ?
O1A Co1 N1 90.88(5) . . ?
O1A Co1 N2 166.45(5) . . ?
O1A Co1 O2C 89.6(3) . . ?
O2A Co1 N1 97.05(6) . . ?
O2A Co1 N2 87.22(5) . . ?
O2A Co1 O2C 178.0(3) . . ?
N1 Co1 N2 76.52(5) . . ?
O2B Co1 O1A 98.6(4) . . ?
O2B Co1 O2A 171.9(4) . . ?
O2B Co1 N1 84.2(5) . . ?
O2B Co1 N2 85.3(4) . . ?
O1B Co1 O1A 92.3(4) . . ?
O1B Co1 O2A 89.5(4) . . ?
O1B Co1 N1 172.7(4) . . ?
O1B Co1 N2 100.8(4) . . ?
O1B Co1 O2B 88.8(6) . . ?
O2C Co1 N1 81.2(3) . . ?
O2C Co1 N2 93.3(3) . . ?
O1C Co1 O1A 103.2(3) . . ?
O1C Co1 O2A 92.4(4) . . ?
O1C Co1 N1 163.1(3) . . ?
O1C Co1 N2 90.1(4) . . ?
O1C Co1 O2C 89.5(5) . . ?
C20A O1A Co1 126.55(13) . . ?
C22A O2A Co1 125.97(13) . . ?
C1 N1 Co1 113.40(10) . . ?
C1 N1 C13A 120.36(13) . . ?
C13A N1 Co1 125.23(9) . . ?
C13B N2 Co1 125.58(12) . . ?
C2 N2 Co1 112.91(10) . . ?
C2 N2 C13B 121.28(15) . . ?
C20A C21A H21A 116.7 . . ?
C22A C21A H21A 116.7 . . ?
C22A C21A C20A 126.63(18) . . ?
C16A C15A H15A 119.4 . . ?
C16A C15A C14A 121.2(2) . . ?
C14A C15A H15A 119.4 . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.4(2) . . ?
C18A C17A H17A 119.8 . . ?
O1A C20A C21A 125.52(19) . . ?
O1A C20A C19A 115.2(2) . . ?
C21A C20A C19A 119.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C7 121.16(18) . . ?
C8 C7 C6 128.8(2) . . ?
C8 C7 C12 116.29(19) . . ?
C12 C7 C6 114.9(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C6 C5 C4 122.4(2) . . ?
C14B C13B N2 119.0(4) . . ?
C18B C13B N2 119.7(6) . . ?
C18B C13B C14B 120.9(6) . . ?
C14C C13B N2 123.3(8) . . ?
C14C C13B C18C 117.0(13) . . ?
C18C C13B N2 119.5(10) . . ?
C11 C10 H10 121.1 . . ?
C11 C10 C9 117.79(19) . . ?
C9 C10 H10 121.1 . . ?
C15A C16A C17A 119.5(2) . . ?
C15A C16A H16A 120.2 . . ?
C17A C16A H16A 120.2 . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C4 C3 C2 134.39(18) . . ?
C4 C3 C12 119.44(17) . . ?
C12 C3 C2 106.17(13) . . ?
C10 C11 C1 134.65(16) . . ?
C10 C11 C12 119.31(15) . . ?
C12 C11 C1 105.99(13) . . ?
C15A C14A H14A 120.1 . . ?
C15A C14A C13A 119.73(18) . . ?
C13A C14A H14A 120.1 . . ?
N2 C2 C3 135.71(14) . . ?
N2 C2 C1 117.72(13) . . ?
C3 C2 C1 106.54(13) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 H4 121.1 . . ?
C17A C18A H18A 120.5 . . ?
C13A C18A C17A 119.0(2) . . ?
C13A C18A H18A 120.5 . . ?
C8 C9 C10 122.9(2) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N1 C1 C11 134.44(14) . . ?
N1 C1 C2 118.58(13) . . ?
C11 C1 C2 106.96(12) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 122.0(2) . . ?
C5 C6 H6 119.0 . . ?
C7 C12 C3 123.40(16) . . ?
C11 C12 C7 122.52(17) . . ?
C11 C12 C3 114.06(14) . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
C14A C13A N1 120.09(15) . . ?
C18A C13A N1 119.83(15) . . ?
C18A C13A C14A 119.97(17) . . ?
O2A C22A C21A 125.54(17) . . ?
O2A C22A C23A 115.53(19) . . ?
C21A C22A C23A 118.92(18) . . ?
C22B O2B Co1 126.3(12) . . ?
C20B O1B Co1 127.6(11) . . ?
C22B C21B H21B 117.4 . . ?
C22B C21B C20B 125.2(12) . . ?
C20B C21B H21B 117.4 . . ?
C13B C14B H14B 120.7 . . ?
C15B C14B C13B 118.6(6) . . ?
C15B C14B H14B 120.7 . . ?
O2B C22B C21B 125.8(14) . . ?
O2B C22B C23B 104.1(13) . . ?
C21B C22B C23B 127.5(14) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
C13B C18B H18B 120.5 . . ?
C13B C18B C17B 119.0(9) . . ?
C17B C18B H18B 120.5 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B C18B 120.1(10) . . ?
C16B C17B H17B 120.0 . . ?
C14B C15B H15B 120.9 . . ?
C14B C15B C16B 118.2(5) . . ?
C16B C15B H15B 120.9 . . ?
O1B C20B C21B 124.8(12) . . ?
O1B C20B C19B 114.9(10) . . ?
C21B C20B C19B 119.8(10) . . ?
C22C O2C Co1 126.8(9) . . ?
C20C O1C Co1 124.9(9) . . ?
H23G C23C H23H 109.5 . . ?
H23G C23C H23I 109.5 . . ?
H23H C23C H23I 109.5 . . ?
C22C C23C H23G 109.5 . . ?
C22C C23C H23H 109.5 . . ?
C22C C23C H23I 109.5 . . ?
C18C C17C H17C 119.0 . . ?
C18C C17C C16B 122.1(19) . . ?
C16B C17C H17C 119.0 . . ?
C22C C21C H21C 117.1 . . ?
C20C C21C H21C 117.1 . . ?
C20C C21C C22C 125.7(10) . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C20C C19C H19G 109.5 . . ?
C20C C19C H19H 109.5 . . ?
C20C C19C H19I 109.5 . . ?
O2C C22C C23C 129.3(13) . . ?
O2C C22C C21C 124.5(11) . . ?
C23C C22C C21C 105.5(13) . . ?
C13B C14C H14C 119.8 . . ?
C13B C14C C15C 120.4(14) . . ?
C15C C14C H14C 119.8 . . ?
O1C C20C C21C 127.8(11) . . ?
O1C C20C C19C 112.6(10) . . ?
C21C C20C C19C 119.4(9) . . ?
C13B C18C H18C 119.1 . . ?
C17C C18C C13B 122(2) . . ?
C17C C18C H18C 119.1 . . ?
C14C C15C H15C 118.5 . . ?
C16B C15C C14C 123.1(15) . . ?
C16B C15C H15C 118.5 . . ?
O4 Co2 O4 179.76(6) . 2 ?
O4 Co2 N3 89.65(5) 2 . ?
O4 Co2 N3 90.54(5) 2 2 ?
O4 Co2 N3 89.65(5) . 2 ?
O4 Co2 N3 90.54(5) . . ?
O3 Co2 O4 89.80(5) 2 2 ?
O3 Co2 O4 90.04(5) 2 . ?
O3 Co2 O4 89.80(5) . . ?
O3 Co2 O4 90.04(5) . 2 ?
O3 Co2 O3 98.61(7) 2 . ?
O3 Co2 N3 92.45(5) . 2 ?
O3 Co2 N3 168.94(5) 2 2 ?
O3 Co2 N3 92.45(5) 2 . ?
O3 Co2 N3 168.93(5) . . ?
N3 Co2 N3 76.49(6) . 2 ?
C40 O4 Co2 124.67(10) . . ?
C38 O3 Co2 126.40(10) . . ?
C24 N3 Co2 114.03(8) . . ?
C24 N3 C31 122.15(11) . . ?
C31 N3 Co2 123.50(9) . . ?
C30 C25 C24 106.05(11) . . ?
C26 C25 C30 118.95(13) . . ?
C26 C25 C24 135.00(12) . . ?
C25 C30 C25 113.83(15) . 2 ?
C29 C30 C25 123.09(8) . . ?
C29 C30 C25 123.08(8) . 2 ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C30 C29 C28 116.28(9) . . ?
C30 C29 C28 116.28(9) . 2 ?
C28 C29 C28 127.44(19) . 2 ?
C29 C28 H28 119.6 . . ?
C27 C28 C29 120.76(14) . . ?
C27 C28 H28 119.6 . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(2) . . ?
C40 C39 H39 117.2 . . ?
C40 C39 C38 125.65(14) . . ?
C38 C39 H39 117.2 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.37(13) . . ?
C27 C26 H26 120.8 . . ?
C31 C36 H36 120.3 . . ?
C31 C36 C35 119.34(19) . . ?
C35 C36 H36 120.3 . . ?
N3 C24 C25 135.37(11) . . ?
N3 C24 C24 117.56(7) . 2 ?
C25 C24 C24 107.01(7) . 2 ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 119.6 . . ?
C28 C27 C26 122.54(13) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.05(18) . . ?
C35 C34 H34 120.0 . . ?
O4 C40 C41 115.78(16) . . ?
O4 C40 C39 126.63(14) . . ?
C39 C40 C41 117.60(15) . . ?
O3 C38 C39 126.17(14) . . ?
O3 C38 C37 115.15(16) . . ?
C39 C38 C37 118.64(16) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C31 N3 117.97(14) . . ?
C36 C31 N3 121.57(14) . . ?
C36 C31 C32 120.25(15) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C17B C16B C15B 123.0(6) . . ?
C17B C16B H16B 118.1(17) . . ?
C15B C16B H16B 118.6(17) . . ?
C17C C16B H16B 121.8(19) . . ?
C15C C16B C17C 113.6(11) . . ?
C15C C16B H16B 124.1(19) . . ?

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 O1A C20A C21A 7.1(3) . . . . ?
Co1 O1A C20A C19A -171.7(2) . . . . ?
Co1 O2A C22A C21A 4.2(3) . . . . ?
Co1 O2A C22A C23A -176.82(14) . . . . ?
Co1 N1 C1 C11 -168.33(12) . . . . ?
Co1 N1 C1 C2 10.24(15) . . . . ?
Co1 N1 C13A C14A 68.58(19) . . . . ?
Co1 N1 C13A C18A -107.64(18) . . . . ?
Co1 N2 C13B C14B -93.4(6) . . . . ?
Co1 N2 C13B C18B 80.4(4) . . . . ?
Co1 N2 C13B C14C -121.0(9) . . . . ?
Co1 N2 C13B C18C 64.4(6) . . . . ?
Co1 N2 C2 C3 176.02(12) . . . . ?
Co1 N2 C2 C1 -1.51(15) . . . . ?
Co1 O2B C22B C21B -8(2) . . . . ?
Co1 O2B C22B C23B -171.5(11) . . . . ?
Co1 O1B C20B C21B 3.6(17) . . . . ?
Co1 O1B C20B C19B 175.3(10) . . . . ?
Co1 O2C C22C C23C 167.6(15) . . . . ?
Co1 O2C C22C C21C -0.7(18) . . . . ?
Co1 O1C C20C C21C -1.9(17) . . . . ?
Co1 O1C C20C C19C -176.7(8) . . . . ?
N2 C13B C14B C15B 178.9(5) . . . . ?
N2 C13B C18B C17B -178.1(5) . . . . ?
N2 C13B C14C C15C -178.3(10) . . . . ?
N2 C13B C18C C17C 179.3(9) . . . . ?
N2 C2 C1 N1 -6.11(18) . . . . ?
N2 C2 C1 C11 172.83(12) . . . . ?
C15A C14A C13A N1 -179.67(17) . . . . ?
C15A C14A C13A C18A -3.4(3) . . . . ?
C17A C18A C13A N1 -179.7(2) . . . . ?
C17A C18A C13A C14A 4.0(3) . . . . ?
C20A C21A C22A O2A -1.9(4) . . . . ?
C20A C21A C22A C23A 179.1(2) . . . . ?
C8 C7 C6 C5 178.9(2) . . . . ?
C8 C7 C12 C3 -176.51(16) . . . . ?
C8 C7 C12 C11 1.8(2) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C13B N2 C2 C3 1.3(2) . . . . ?
C13B N2 C2 C1 -176.22(13) . . . . ?
C13B C14B C15B C16B -2.4(10) . . . . ?
C13B C18B C17B C16B 0.8(10) . . . . ?
C13B C14C C15C C16B -7(2) . . . . ?
C10 C11 C1 N1 5.6(3) . . . . ?
C10 C11 C1 C2 -173.13(16) . . . . ?
C10 C11 C12 C7 -2.0(2) . . . . ?
C10 C11 C12 C3 176.45(13) . . . . ?
C16A C15A C14A C13A 0.5(3) . . . . ?
C16A C17A C18A C13A -1.8(4) . . . . ?
C3 C2 C1 N1 175.69(12) . . . . ?
C3 C2 C1 C11 -5.38(13) . . . . ?
C11 C10 C9 C8 1.3(3) . . . . ?
C14A C15A C16A C17A 1.7(4) . . . . ?
C2 N2 C13B C14B 80.6(6) . . . . ?
C2 N2 C13B C18B -105.6(4) . . . . ?
C2 N2 C13B C14C 53.0(10) . . . . ?
C2 N2 C13B C18C -121.6(6) . . . . ?
C2 C3 C4 C5 -179.17(15) . . . . ?
C2 C3 C12 C7 176.29(13) . . . . ?
C2 C3 C12 C11 -2.14(16) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C4 C3 C2 N2 5.8(3) . . . . ?
C4 C3 C2 C1 -176.50(16) . . . . ?
C4 C3 C12 C7 -2.8(2) . . . . ?
C4 C3 C12 C11 178.72(13) . . . . ?
C18A C17A C16A C15A -1.0(4) . . . . ?
C9 C8 C7 C6 179.8(2) . . . . ?
C9 C8 C7 C12 -0.1(3) . . . . ?
C9 C10 C11 C1 177.40(16) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C1 N1 C13A C14A -99.18(19) . . . . ?
C1 N1 C13A C18A 84.6(2) . . . . ?
C1 C11 C12 C7 -179.73(13) . . . . ?
C1 C11 C12 C3 -1.28(15) . . . . ?
C6 C7 C12 C3 3.6(2) . . . . ?
C6 C7 C12 C11 -178.13(15) . . . . ?
C6 C5 C4 C3 2.6(3) . . . . ?
C12 C7 C6 C5 -1.2(3) . . . . ?
C12 C3 C2 N2 -173.16(15) . . . . ?
C12 C3 C2 C1 4.56(14) . . . . ?
C12 C3 C4 C5 -0.3(2) . . . . ?
C12 C11 C1 N1 -177.22(15) . . . . ?
C12 C11 C1 C2 4.09(14) . . . . ?
C13A N1 C1 C11 0.8(2) . . . . ?
C13A N1 C1 C2 179.37(12) . . . . ?
C22A C21A C20A O1A -4.4(4) . . . . ?
C22A C21A C20A C19A 174.3(3) . . . . ?
C14B C13B C18B C17B -4.5(8) . . . . ?
C14B C15B C16B C17B -1.3(11) . . . . ?
C22B C21B C20B O1B -13.2(19) . . . . ?
C22B C21B C20B C19B 175.5(13) . . . . ?
C18B C13B C14B C15B 5.2(9) . . . . ?
C18B C17B C16B C15B 2.1(11) . . . . ?
C20B C21B C22B O2B 16(2) . . . . ?
C20B C21B C22B C23B 174.9(14) . . . . ?
C22C C21C C20C O1C 9.8(19) . . . . ?
C22C C21C C20C C19C -175.7(11) . . . . ?
C14C C13B C18C C17C 4.4(13) . . . . ?
C14C C15C C16B C17C 15.7(18) . . . . ?
C20C C21C C22C O2C -8.2(19) . . . . ?
C20C C21C C22C C23C -178.8(14) . . . . ?
C18C C13B C14C C15C -3.6(16) . . . . ?
C18C C17C C16B C15C -14.8(18) . . . . ?
Co2 O4 C40 C41 -173.35(14) . . . . ?
Co2 O4 C40 C39 7.1(2) . . . . ?
Co2 O3 C38 C39 1.6(3) . . . . ?
Co2 O3 C38 C37 -176.46(17) . . . . ?
Co2 N3 C24 C25 178.21(12) . . . . ?
Co2 N3 C24 C24 -4.89(17) . . . 2 ?
Co2 N3 C31 C32 68.45(17) . . . . ?
Co2 N3 C31 C36 -106.44(16) . . . . ?
C25 C30 C29 C28 -1.20(8) 2 . . 2 ?
C25 C30 C29 C28 178.80(8) 2 . . . ?
C25 C30 C29 C28 -1.21(8) . . . . ?
C25 C30 C29 C28 178.80(8) . . . 2 ?
C25 C26 C27 C28 -0.8(2) . . . . ?
C30 C25 C26 C27 0.93(19) . . . . ?
C30 C25 C24 N3 175.29(13) . . . . ?
C30 C25 C24 C24 -1.84(14) . . . 2 ?
C30 C29 C28 C27 1.31(16) . . . . ?
C29 C28 C27 C26 -0.3(2) . . . . ?
C28 C29 C28 C27 -178.69(16) 2 . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C26 C25 C30 C25 -179.91(13) . . . 2 ?
C26 C25 C30 C29 0.09(13) . . . . ?
C26 C25 C24 N3 -3.9(3) . . . . ?
C26 C25 C24 C24 178.95(14) . . . 2 ?
C24 N3 C31 C32 -118.43(16) . . . . ?
C24 N3 C31 C36 66.7(2) . . . . ?
C24 C25 C30 C25 0.73(6) . . . 2 ?
C24 C25 C30 C29 -179.27(6) . . . . ?
C24 C25 C26 C27 -179.93(14) . . . . ?
C33 C32 C31 N3 -178.03(17) . . . . ?
C33 C32 C31 C36 -3.1(3) . . . . ?
C33 C34 C35 C36 -2.1(4) . . . . ?
C40 C39 C38 O3 -6.0(3) . . . . ?
C40 C39 C38 C37 171.9(2) . . . . ?
C38 C39 C40 O4 1.1(3) . . . . ?
C38 C39 C40 C41 -178.4(2) . . . . ?
C31 N3 C24 C25 4.5(2) . . . . ?
C31 N3 C24 C24 -178.61(13) . . . 2 ?
C31 C32 C33 C34 1.8(3) . . . . ?
C31 C36 C35 C34 0.9(4) . . . . ?
C35 C36 C31 N3 176.54(18) . . . . ?
C35 C36 C31 C32 1.8(3) . . . . ?
C16B C17C C18C C13B 5.1(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
