# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex2plus12H2O
_database_code_depnum_ccdc_archive 'CCDC 1878568'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
#2016ncs0788n_sq
_audit_creation_date             2017-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT430_2016ncs0788n_sq     
;
PROBLEM: Short Inter D...A Contact  O1S    ..  O4      ..       1.95 Ang.  
RESPONSE: O1s is a water oxygen but the hydrogen atoms were not
modelled, although included in the unit cell contents, and there is
likely to be a hydrogen bond between these two atoms.
;
_vrf_PLAT975_2016ncs0788n_sq     
;
PROBLEM: Check Calcd Residual Density  0.65A From     O1S       2.02 eA-3  
RESPONSE: The peak is adjacent to a lattice H2O molecule (O1s) and it may
be that the water is disordered over these two positions however a disorder
model did not refine satisfactorily. 
;
_vrf_PLAT306_2016ncs0788n_sq     
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check 
RESPONSE: Hydrogen atoms could not be located or satisfactorily refined
for this water molecule but are included in the unit cell contents.
;
_vrf_PLAT976_2016ncs0788n_sq     
;
PROBLEM: Check Calcd Residual Density  0.55A From     O1S      -1.65 eA-3  
RESPONSE: as above
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H64 Cl4 Co9 N6 O24, 12(H2O)'
_chemical_formula_sum            'C36 H88 Cl4 Co9 N6 O36'
_chemical_formula_weight         1853.29 # includes 10H2O from Squeeze
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'AC663blue (needle)'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   39.2116(8)
_cell_length_b                   39.2116(8)
_cell_length_c                   11.7240(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15611.2(8)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    9345
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.8230
_cell_measurement_theta_min      2.1540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8505
_exptl_crystal_size_max          0.26
_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  0.0613
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  22.00   1.00   40.00    --  -13.10 -72.00 150.00  124
  2  ω    -42.00  76.00   1.00   40.00    --  -13.10  38.00  60.00  118
  3  ω    -48.00  -9.00   1.00   40.00    --  -13.10  72.00-150.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0057714000
_diffrn_orient_matrix_UB_12      -0.0117272000
_diffrn_orient_matrix_UB_13      0.0314900000
_diffrn_orient_matrix_UB_21      -0.0192008000
_diffrn_orient_matrix_UB_22      -0.0107812000
_diffrn_orient_matrix_UB_23      0.0233879000
_diffrn_orient_matrix_UB_31      -0.0058166000
_diffrn_orient_matrix_UB_32      -0.0135229000
_diffrn_orient_matrix_UB_33      -0.0460541000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6410
_reflns_number_total             7930
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      0.977
_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)+(0.0718P)²+115.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          
;Squeeze was used to account for poorly defined, disordered solvent molecules
# Solvent Accessible Volume =      3665
# Electrons Found in S.A.V. =       886
ONe molecule of water is included in the model as it is too close to the complex
to be accounted for using Squeeze although it is problematic and disorder modelling
was not satisfactory. The largest residual electron density is adjacent to this water
and the cause of the Checkcif alerts.,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 C2-H1
 1.921235 with sigma of 0.02
 Co2-H1
 2.817887 with sigma of 0.02
 C10-H6
 1.904863 with sigma of 0.02
 Co3-H6
 2.779812 with sigma of 0.02
3. 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
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C18(H18A,H18B), C7(H7A,H7B), C11(H11A,H11B), C14(H14A,H14B),
 C1(H1A,H1B), C3(H3A,H3B), C15(H15A,H15B), C8(H8A,H8B), C4(H4A,H4B), C17(H17A,
 H17B), C2(H2A,H2B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B)
;
_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
Co4 Co 0.58764(2) 0.51751(2) -0.06244(4) 0.01298(13) Uani 1 1 d . U . . .
Co2 Co 0.45144(2) 0.43771(2) 0.18624(5) 0.01538(14) Uani 1 1 d D U . . .
Co1 Co 0.500000 0.500000 0.000000 0.01257(17) Uani 1 2 d S TU P . .
Co3 Co 0.54161(2) 0.46454(2) 0.15308(5) 0.01640(14) Uani 1 1 d D U . . .
Co5 Co 0.68318(2) 0.57970(2) 0.04215(5) 0.02038(15) Uani 1 1 d . U . . .
Cl1 Cl 0.71307(3) 0.64496(3) 0.00887(11) 0.0324(3) Uani 1 1 d . U . . .
Cl2 Cl 0.72658(5) 0.55860(6) 0.07251(12) 0.0583(5) Uani 1 1 d . U . . .
O10 O 0.53349(8) 0.46867(8) -0.0204(2) 0.0150(6) Uani 1 1 d . U . . .
O9 O 0.64701(8) 0.54746(9) -0.0757(2) 0.0204(6) Uani 1 1 d . U . . .
O7 O 0.59539(8) 0.51258(8) 0.1158(2) 0.0181(6) Uani 1 1 d . U . . .
O2 O 0.44365(8) 0.45190(8) 0.0216(2) 0.0141(6) Uani 1 1 d . U . . .
O8 O 0.65001(8) 0.56400(9) 0.1839(3) 0.0241(7) Uani 1 1 d . U . . .
O12 O 0.58748(9) 0.52900(9) -0.4069(2) 0.0239(7) Uani 1 1 d . U . . .
O5 O 0.50593(8) 0.48903(8) 0.1749(2) 0.0165(6) Uani 1 1 d . U . . .
O11 O 0.57663(8) 0.53033(9) -0.2207(2) 0.0185(6) Uani 1 1 d . U . . .
O1 O 0.43152(10) 0.41534(10) 0.3510(3) 0.0269(7) Uani 1 1 d D U . . .
H1 H 0.4260(10) 0.4257(6) 0.408(2) 0.040 Uiso 1 1 d DR . . . .
O3 O 0.48498(8) 0.41202(9) 0.1649(3) 0.0228(6) Uani 1 1 d . U . . .
O6 O 0.56448(11) 0.42908(10) 0.1995(3) 0.0322(8) Uani 1 1 d D U . . .
H6 H 0.5745(13) 0.4174(13) 0.163(2) 0.048 Uiso 1 1 d DR . . . .
N2 N 0.56146(10) 0.48812(11) 0.3223(3) 0.0194(7) Uani 1 1 d . U . . .
N3 N 0.59375(10) 0.47450(10) -0.1647(3) 0.0183(7) Uani 1 1 d . U . . .
N1 N 0.40672(10) 0.37986(10) 0.1380(3) 0.0200(7) Uani 1 1 d . U . . .
O4 O 0.48524(12) 0.35595(12) 0.1477(5) 0.0617(14) Uani 1 1 d . U . . .
C16 C 0.58414(11) 0.51561(12) -0.3093(3) 0.0177(8) Uani 1 1 d . U . . .
C13 C 0.56376(13) 0.43607(12) -0.1182(4) 0.0208(9) Uani 1 1 d . U . . .
H13A H 0.573573 0.430573 -0.046685 0.025 Uiso 1 1 calc R . . . .
H13B H 0.558583 0.414938 -0.173530 0.025 Uiso 1 1 calc R . . . .
C12 C 0.61676(12) 0.53452(12) 0.1961(4) 0.0179(8) Uani 1 1 d . U . . .
C18 C 0.66041(13) 0.52929(14) -0.1549(4) 0.0242(9) Uani 1 1 d . U . . .
H18A H 0.688202 0.537316 -0.138616 0.029 Uiso 1 1 calc R . . . .
H18B H 0.658910 0.537801 -0.233319 0.029 Uiso 1 1 calc R . . . .
C7 C 0.53065(12) 0.49611(13) 0.3666(3) 0.0210(9) Uani 1 1 d . U . . .
H7A H 0.540923 0.514171 0.432716 0.025 Uiso 1 1 calc R . . . .
H7B H 0.507420 0.471241 0.391854 0.025 Uiso 1 1 calc R . . . .
C11 C 0.60030(12) 0.52480(13) 0.3166(4) 0.0204(9) Uani 1 1 d . U . . .
H11A H 0.619154 0.521932 0.366161 0.024 Uiso 1 1 calc R . . . .
H11B H 0.597600 0.546955 0.346417 0.024 Uiso 1 1 calc R . . . .
C14 C 0.52585(12) 0.43662(12) -0.0946(3) 0.0176(8) Uani 1 1 d . U . . .
H14A H 0.514640 0.439415 -0.167327 0.021 Uiso 1 1 calc R . . . .
H14B H 0.506348 0.411453 -0.058796 0.021 Uiso 1 1 calc R . . . .
C1 C 0.37817(14) 0.36742(14) 0.2330(4) 0.0283(10) Uani 1 1 d . U . . .
H1A H 0.358605 0.339062 0.225268 0.034 Uiso 1 1 calc R . . . .
H1B H 0.363959 0.382339 0.230010 0.034 Uiso 1 1 calc R . . . .
C3 C 0.39101(12) 0.38505(12) 0.0291(4) 0.0205(9) Uani 1 1 d . U . . .
H3A H 0.371252 0.393180 0.044219 0.025 Uiso 1 1 calc R . . . .
H3B H 0.377866 0.359776 -0.012976 0.025 Uiso 1 1 calc R . . . .
C15 C 0.58717(13) 0.47920(13) -0.2873(3) 0.0206(9) Uani 1 1 d . U . . .
H15A H 0.562610 0.455711 -0.313090 0.025 Uiso 1 1 calc R . . . .
H15B H 0.609199 0.480777 -0.332758 0.025 Uiso 1 1 calc R . . . .
C8 C 0.51897(12) 0.51468(13) 0.2720(3) 0.0194(9) Uani 1 1 d . U . . .
H8A H 0.497570 0.519133 0.298725 0.023 Uiso 1 1 calc R . . . .
H8B H 0.541794 0.540445 0.250636 0.023 Uiso 1 1 calc R . . . .
C4 C 0.42428(12) 0.41615(12) -0.0425(4) 0.0185(8) Uani 1 1 d . U . . .
H4A H 0.443208 0.407327 -0.062101 0.022 Uiso 1 1 calc R . . . .
H4B H 0.413675 0.420472 -0.114228 0.022 Uiso 1 1 calc R . . . .
C17 C 0.63500(13) 0.48501(14) -0.1454(4) 0.0242(9) Uani 1 1 d . U . . .
H17A H 0.643171 0.472024 -0.202939 0.029 Uiso 1 1 calc R . . . .
H17B H 0.637886 0.476174 -0.068714 0.029 Uiso 1 1 calc R . . . .
C2 C 0.39913(15) 0.37465(14) 0.3452(4) 0.0320(11) Uani 1 1 d D U . . .
H2A H 0.380417 0.369596 0.408336 0.038 Uiso 1 1 calc R . . . .
H2B H 0.409545 0.356417 0.353736 0.038 Uiso 1 1 calc R . . . .
C5 C 0.42410(14) 0.35403(13) 0.1258(5) 0.0277(10) Uani 1 1 d . U . . .
H5A H 0.418988 0.343084 0.047521 0.033 Uiso 1 1 calc R . . . .
H5B H 0.410755 0.331688 0.179552 0.033 Uiso 1 1 calc R . . . .
C6 C 0.46832(14) 0.37499(14) 0.1482(4) 0.0282(10) Uani 1 1 d . U . . .
C9 C 0.56395(16) 0.45635(16) 0.3833(4) 0.0334(11) Uani 1 1 d . U . . .
H9A H 0.537167 0.434772 0.402293 0.040 Uiso 1 1 calc R . . . .
H9B H 0.578813 0.466700 0.455250 0.040 Uiso 1 1 calc R . . . .
C10 C 0.58445(17) 0.44095(17) 0.3082(5) 0.0398(13) Uani 1 1 d D U . . .
H10A H 0.612207 0.461715 0.296492 0.048 Uiso 1 1 calc R . . . .
H10B H 0.584231 0.418172 0.345360 0.048 Uiso 1 1 calc R . . . .
O1S O 0.54070(14) 0.37235(14) 0.1708(4) 0.0580(12) Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co4 O10 2.086(3) . ?
Co4 O9 2.022(3) . ?
Co4 O7 2.134(3) . ?
Co4 O2 2.156(3) 10_665 ?
Co4 O11 2.025(3) . ?
Co4 N3 2.178(3) . ?
Co2 O2 2.074(3) . ?
Co2 O5 2.081(3) . ?
Co2 O11 2.079(3) 10_665 ?
Co2 O1 2.103(3) . ?
Co2 O3 2.033(3) . ?
Co2 N1 2.136(4) . ?
Co1 O10 2.215(3) 10_665 ?
Co1 O10 2.215(3) . ?
Co1 O2 2.082(3) 10_665 ?
Co1 O2 2.082(3) . ?
Co1 O5 2.131(3) 10_665 ?
Co1 O5 2.131(3) . ?
Co3 O10 2.078(3) . ?
Co3 O7 2.053(3) . ?
Co3 O5 2.071(3) . ?
Co3 O3 2.149(3) . ?
Co3 O6 2.069(3) . ?
Co3 N2 2.162(4) . ?
Co5 Cl1 2.2528(13) . ?
Co5 Cl2 2.2615(15) . ?
Co5 O9 1.930(3) . ?
Co5 O8 2.008(3) . ?
O10 C14 1.431(5) . ?
O9 C18 1.421(5) . ?
O7 C12 1.268(5) . ?
O2 C4 1.428(5) . ?
O8 C12 1.245(5) . ?
O12 C16 1.238(5) . ?
O5 C8 1.433(5) . ?
O11 C16 1.292(5) . ?
O1 H1 0.868(10) . ?
O1 C2 1.462(6) . ?
O3 C6 1.275(6) . ?
O6 H6 0.856(9) . ?
O6 C10 1.445(6) . ?
N2 C7 1.485(6) . ?
N2 C11 1.484(5) . ?
N2 C9 1.482(6) . ?
N3 C13 1.476(5) . ?
N3 C15 1.488(5) . ?
N3 C17 1.474(5) . ?
N1 C1 1.478(6) . ?
N1 C3 1.475(6) . ?
N1 C5 1.484(6) . ?
O4 C6 1.222(6) . ?
C16 C15 1.513(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(6) . ?
C12 C11 1.520(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.513(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.517(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.525(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

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
O10 Co4 O7 79.13(11) . . ?
O10 Co4 O2 81.78(10) . 10_665 ?
O10 Co4 N3 82.80(12) . . ?
O9 Co4 O10 154.03(12) . . ?
O9 Co4 O7 87.30(11) . . ?
O9 Co4 O2 120.28(11) . 10_665 ?
O9 Co4 O11 96.43(12) . . ?
O9 Co4 N3 82.37(12) . . ?
O7 Co4 O2 88.80(11) . 10_665 ?
O7 Co4 N3 113.16(12) . . ?
O2 Co4 N3 150.10(12) 10_665 . ?
O11 Co4 O10 101.47(11) . . ?
O11 Co4 O7 167.82(12) . . ?
O11 Co4 O2 79.29(11) . 10_665 ?
O11 Co4 N3 78.89(12) . . ?
O2 Co2 O5 84.19(11) . . ?
O2 Co2 O11 79.98(11) . 10_665 ?
O2 Co2 O1 153.25(12) . . ?
O2 Co2 N1 83.42(12) . . ?
O5 Co2 O1 116.72(12) . . ?
O5 Co2 N1 155.57(13) . . ?
O11 Co2 O5 91.53(11) 10_665 . ?
O11 Co2 O1 82.81(12) 10_665 . ?
O11 Co2 N1 106.89(12) 10_665 . ?
O1 Co2 N1 82.17(14) . . ?
O3 Co2 O2 103.70(12) . . ?
O3 Co2 O5 82.27(12) . . ?
O3 Co2 O11 172.36(12) . 10_665 ?
O3 Co2 O1 95.95(12) . . ?
O3 Co2 N1 80.33(13) . . ?
O10 Co1 O10 180.00(8) 10_665 . ?
O2 Co1 O10 80.47(10) 10_665 . ?
O2 Co1 O10 99.53(10) 10_665 10_665 ?
O2 Co1 O10 80.47(10) . 10_665 ?
O2 Co1 O10 99.53(10) . . ?
O2 Co1 O2 180.0 10_665 . ?
O2 Co1 O5 97.25(10) 10_665 . ?
O2 Co1 O5 82.75(10) 10_665 10_665 ?
O2 Co1 O5 97.25(10) . 10_665 ?
O2 Co1 O5 82.75(10) . . ?
O5 Co1 O10 99.37(10) . 10_665 ?
O5 Co1 O10 99.37(10) 10_665 . ?
O5 Co1 O10 80.63(10) 10_665 10_665 ?
O5 Co1 O10 80.63(10) . . ?
O5 Co1 O5 180.0 10_665 . ?
O10 Co3 O3 90.72(11) . . ?
O10 Co3 N2 154.32(12) . . ?
O7 Co3 O10 81.20(11) . . ?
O7 Co3 O5 102.90(11) . . ?
O7 Co3 O3 171.20(12) . . ?
O7 Co3 O6 94.66(13) . . ?
O7 Co3 N2 79.52(12) . . ?
O5 Co3 O10 85.38(11) . . ?
O5 Co3 O3 79.77(11) . . ?
O5 Co3 N2 82.57(12) . . ?
O3 Co3 N2 109.22(12) . . ?
O6 Co3 O10 116.39(13) . . ?
O6 Co3 O5 154.09(13) . . ?
O6 Co3 O3 85.77(13) . . ?
O6 Co3 N2 82.06(14) . . ?
Cl1 Co5 Cl2 112.55(7) . . ?
O9 Co5 Cl1 114.50(10) . . ?
O9 Co5 Cl2 108.30(10) . . ?
O9 Co5 O8 103.89(12) . . ?
O8 Co5 Cl1 112.39(10) . . ?
O8 Co5 Cl2 104.37(11) . . ?
Co4 O10 Co1 97.46(11) . . ?
Co3 O10 Co4 100.22(11) . . ?
Co3 O10 Co1 95.38(11) . . ?
C14 O10 Co4 109.4(2) . . ?
C14 O10 Co1 129.1(2) . . ?
C14 O10 Co3 120.0(2) . . ?
Co5 O9 Co4 125.54(15) . . ?
C18 O9 Co4 111.5(2) . . ?
C18 O9 Co5 117.5(3) . . ?
Co3 O7 Co4 99.45(12) . . ?
C12 O7 Co4 137.9(3) . . ?
C12 O7 Co3 119.4(3) . . ?
Co2 O2 Co4 98.24(11) . 10_665 ?
Co2 O2 Co1 97.13(11) . . ?
Co1 O2 Co4 99.46(11) . 10_665 ?
C4 O2 Co4 119.4(2) . 10_665 ?
C4 O2 Co2 107.7(2) . . ?
C4 O2 Co1 128.9(2) . . ?
C12 O8 Co5 126.7(3) . . ?
Co2 O5 Co1 95.39(11) . . ?
Co3 O5 Co2 99.48(12) . . ?
Co3 O5 Co1 98.17(11) . . ?
C8 O5 Co2 117.5(2) . . ?
C8 O5 Co1 131.2(3) . . ?
C8 O5 Co3 109.7(2) . . ?
Co4 O11 Co2 102.38(12) . 10_665 ?
C16 O11 Co4 120.1(3) . . ?
C16 O11 Co2 137.1(3) . 10_665 ?
Co2 O1 H1 130.1(19) . . ?
C2 O1 Co2 110.6(3) . . ?
C2 O1 H1 105.3(17) . . ?
Co2 O3 Co3 98.48(13) . . ?
C6 O3 Co2 119.6(3) . . ?
C6 O3 Co3 141.0(3) . . ?
Co3 O6 H6 134.1(19) . . ?
C10 O6 Co3 111.2(3) . . ?
C10 O6 H6 107.4(17) . . ?
C7 N2 Co3 104.7(2) . . ?
C11 N2 Co3 110.4(2) . . ?
C11 N2 C7 111.1(3) . . ?
C9 N2 Co3 104.1(3) . . ?
C9 N2 C7 114.3(3) . . ?
C9 N2 C11 111.7(4) . . ?
C13 N3 Co4 104.3(2) . . ?
C13 N3 C15 112.6(3) . . ?
C15 N3 Co4 110.1(3) . . ?
C17 N3 Co4 103.2(2) . . ?
C17 N3 C13 115.5(3) . . ?
C17 N3 C15 110.4(3) . . ?
C1 N1 Co2 103.6(3) . . ?
C1 N1 C5 112.2(4) . . ?
C3 N1 Co2 105.1(2) . . ?
C3 N1 C1 113.5(4) . . ?
C3 N1 C5 112.1(4) . . ?
C5 N1 Co2 109.7(3) . . ?
O12 C16 O11 123.6(4) . . ?
O12 C16 C15 121.1(4) . . ?
O11 C16 C15 115.3(4) . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
N3 C13 C14 109.7(3) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
O7 C12 C11 117.8(4) . . ?
O8 C12 O7 125.1(4) . . ?
O8 C12 C11 117.1(4) . . ?
O9 C18 H18A 109.8 . . ?
O9 C18 H18B 109.8 . . ?
O9 C18 C17 109.3(4) . . ?
H18A C18 H18B 108.3 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
N2 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
N2 C7 C8 108.5(3) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C11 C12 112.7(3) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O10 C14 C13 110.2(3) . . ?
O10 C14 H14A 109.6 . . ?
O10 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.2(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.8(3) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N3 C15 C16 112.4(3) . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O5 C8 C7 109.3(3) . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O2 C4 C3 108.7(3) . . ?
O2 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N3 C17 C18 108.1(4) . . ?
N3 C17 H17A 110.1 . . ?
N3 C17 H17B 110.1 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O1 C2 C1 110.0(4) . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C5 H5A 108.8 . . ?
N1 C5 H5B 108.8 . . ?
N1 C5 C6 113.7(4) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
O3 C6 C5 115.9(4) . . ?
O4 C6 O3 124.8(5) . . ?
O4 C6 C5 119.2(4) . . ?
N2 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
N2 C9 C10 109.1(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
O6 C10 C9 109.4(4) . . ?
O6 C10 H10A 109.8 . . ?
O6 C10 H10B 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co4 O10 C14 C13 38.0(4) . . . . ?
Co4 O9 C18 C17 -37.2(4) . . . . ?
Co4 O7 C12 O8 -26.4(7) . . . . ?
Co4 O7 C12 C11 152.2(3) . . . . ?
Co4 O2 C4 C3 -66.2(4) 10_665 . . . ?
Co4 O11 C16 O12 -161.7(3) . . . . ?
Co4 O11 C16 C15 20.6(4) . . . . ?
Co4 N3 C13 C14 41.8(4) . . . . ?
Co4 N3 C15 C16 8.4(4) . . . . ?
Co4 N3 C17 C18 -45.0(4) . . . . ?
Co2 O2 C4 C3 44.4(4) . . . . ?
Co2 O5 C8 C7 72.4(4) . . . . ?
Co2 O11 C16 O12 26.8(6) 10_665 . . . ?
Co2 O11 C16 C15 -150.9(3) 10_665 . . . ?
Co2 O1 C2 C1 -25.8(5) . . . . ?
Co2 O3 C6 O4 -171.0(5) . . . . ?
Co2 O3 C6 C5 10.0(6) . . . . ?
Co2 N1 C1 C2 -49.3(4) . . . . ?
Co2 N1 C3 C4 38.1(4) . . . . ?
Co2 N1 C5 C6 -1.0(5) . . . . ?
Co1 O10 C14 C13 155.7(3) . . . . ?
Co1 O2 C4 C3 159.5(3) . . . . ?
Co1 O5 C8 C7 -161.0(3) . . . . ?
Co3 O10 C14 C13 -76.9(4) . . . . ?
Co3 O7 C12 O8 178.9(3) . . . . ?
Co3 O7 C12 C11 -2.6(5) . . . . ?
Co3 O5 C8 C7 -40.1(4) . . . . ?
Co3 O3 C6 O4 23.0(9) . . . . ?
Co3 O3 C6 C5 -156.0(3) . . . . ?
Co3 O6 C10 C9 33.4(5) . . . . ?
Co3 N2 C7 C8 -42.5(4) . . . . ?
Co3 N2 C11 C12 -3.6(4) . . . . ?
Co3 N2 C9 C10 45.9(4) . . . . ?
Co5 O9 C18 C17 118.0(3) . . . . ?
Co5 O8 C12 O7 -11.8(6) . . . . ?
Co5 O8 C12 C11 169.7(3) . . . . ?
O9 C18 C17 N3 56.8(5) . . . . ?
O7 C12 C11 N2 4.1(6) . . . . ?
O8 C12 C11 N2 -177.2(4) . . . . ?
O12 C16 C15 N3 163.7(4) . . . . ?
O11 C16 C15 N3 -18.5(5) . . . . ?
N2 C7 C8 O5 56.9(4) . . . . ?
N2 C9 C10 O6 -54.6(6) . . . . ?
N3 C13 C14 O10 -55.7(4) . . . . ?
N1 C1 C2 O1 51.9(5) . . . . ?
N1 C3 C4 O2 -57.3(4) . . . . ?
N1 C5 C6 O3 -5.5(6) . . . . ?
N1 C5 C6 O4 175.4(5) . . . . ?
C13 N3 C15 C16 124.3(4) . . . . ?
C13 N3 C17 C18 -158.1(3) . . . . ?
C7 N2 C11 C12 -119.3(4) . . . . ?
C7 N2 C9 C10 159.6(4) . . . . ?
C11 N2 C7 C8 76.8(4) . . . . ?
C11 N2 C9 C10 -73.2(5) . . . . ?
C1 N1 C3 C4 150.6(4) . . . . ?
C1 N1 C5 C6 -115.5(4) . . . . ?
C3 N1 C1 C2 -162.7(4) . . . . ?
C3 N1 C5 C6 115.4(4) . . . . ?
C15 N3 C13 C14 -77.6(4) . . . . ?
C15 N3 C17 C18 72.6(4) . . . . ?
C17 N3 C13 C14 154.3(3) . . . . ?
C17 N3 C15 C16 -104.9(4) . . . . ?
C5 N1 C1 C2 69.0(5) . . . . ?
C5 N1 C3 C4 -81.0(4) . . . . ?
C9 N2 C7 C8 -155.8(4) . . . . ?
C9 N2 C11 C12 111.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.656
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1878569'
_audit_update_record             
;
2018-11-12 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
#2016ncs0788
_audit_creation_date             2018-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H64 Cl4 Co9 N6 O24'
_chemical_formula_sum            'C36 H64 Cl4 Co9 N6 O24'
_chemical_formula_weight         1637.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'CoC6 H12 N O4 Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.7276(4)
_cell_length_b                   11.8295(3)
_cell_length_c                   15.6451(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.809(3)
_cell_angle_gamma                90
_cell_volume                     2716.10(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6320
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1650
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  24.00   1.00    5.00    --   -5.00 -72.00  60.00  119
  2  ω    -29.00  85.00   1.00    5.00    --   -5.00  54.00 150.00  114
  3  ω    -87.00  16.00   1.00    5.00    --   -5.00 -54.00-120.00  103
;
_diffrn_measurement_device       'four-circle κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0213203000
_diffrn_orient_matrix_UB_12      0.0526514000
_diffrn_orient_matrix_UB_13      -0.0067129000
_diffrn_orient_matrix_UB_21      0.0433036000
_diffrn_orient_matrix_UB_22      -0.0252431000
_diffrn_orient_matrix_UB_23      0.0098431000
_diffrn_orient_matrix_UB_31      0.0022382000
_diffrn_orient_matrix_UB_32      -0.0137631000
_diffrn_orient_matrix_UB_33      -0.0438988000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5718
_reflns_number_total             6234
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.041
_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)+(0.0240P)²+3.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C17-H5
 1.906775 with sigma of 0.02
 Co4-H5
 2.820708 with sigma of 0.02
 C5-H1
 1.910497 with sigma of 0.02
 Co2-H1
 2.811279 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C3(H3A,H3B), C13(H13A,H13B), C2(H2A,H2B),
 C9(H9A,H9B), C8(H8A,H8B), C4(H4A,H4B), C17(H17A,H17B), C6(H6A,H6B), C16(H16A,
 H16B), C18(H18A,H18B), C14(H14A,H14B), C19(H19A,H19B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.500000 0.500000 0.500000 0.00859(7) Uani 1 2 d S T P . .
Co3 Co 0.59258(2) 0.51282(2) 0.68977(2) 0.01006(6) Uani 1 1 d D . . . .
Co4 Co 0.42897(2) 0.33615(2) 0.64453(2) 0.00993(6) Uani 1 1 d . . . . .
Co2 Co 0.32146(2) 0.36176(2) 0.46255(2) 0.01026(6) Uani 1 1 d D . . . .
Co5 Co 0.32091(2) 0.35763(2) 0.83443(2) 0.01415(6) Uani 1 1 d . . . . .
Cl1 Cl 0.39728(4) 0.27442(5) 0.95132(3) 0.02680(11) Uani 1 1 d . . . . .
Cl2 Cl 0.16902(3) 0.36846(4) 0.82954(5) 0.03260(14) Uani 1 1 d . . . . .
O2 O 0.55176(8) 0.61764(10) 0.58773(8) 0.0106(2) Uani 1 1 d . . . . .
O10 O 0.55375(8) 0.38298(10) 0.60363(8) 0.0115(2) Uani 1 1 d . . . . .
O9 O 0.35113(9) 0.27955(11) 0.73188(8) 0.0144(3) Uani 1 1 d . . . . .
O11 O 0.37222(8) 0.23924(11) 0.54514(8) 0.0137(3) Uani 1 1 d . . . . .
O6 O 0.37538(8) 0.46626(11) 0.56017(8) 0.0121(2) Uani 1 1 d . . . . .
O7 O 0.28432(9) 0.47177(11) 0.36857(8) 0.0152(3) Uani 1 1 d . . . . .
O12 O 0.35950(9) 0.07513(11) 0.47578(9) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.47479(9) 0.46872(11) 0.74022(8) 0.0146(3) Uani 1 1 d . . . . .
O4 O 0.37216(9) 0.51529(12) 0.83123(9) 0.0189(3) Uani 1 1 d . . . . .
O5 O 0.24069(9) 0.22760(11) 0.40701(9) 0.0160(3) Uani 1 1 d D . . . .
H5 H 0.2603(11) 0.1587(9) 0.4163(14) 0.024 Uiso 1 1 d DR . . . .
O1 O 0.68062(9) 0.47724(11) 0.79985(9) 0.0163(3) Uani 1 1 d D . . . .
H1 H 0.7382(7) 0.4657(18) 0.7953(11) 0.025 Uiso 1 1 d DR . . . .
O8 O 0.16327(9) 0.53625(12) 0.28976(9) 0.0203(3) Uani 1 1 d . . . . .
N2 N 0.49803(10) 0.17226(13) 0.66550(10) 0.0132(3) Uani 1 1 d . . . . .
N1 N 0.57016(10) 0.66448(12) 0.76351(9) 0.0108(3) Uani 1 1 d . . . . .
N3 N 0.19278(10) 0.40931(13) 0.50309(10) 0.0133(3) Uani 1 1 d . . . . .
C11 C 0.39533(12) 0.13576(15) 0.53335(12) 0.0139(4) Uani 1 1 d . . . . .
C10 C 0.47309(12) 0.09282(15) 0.59422(12) 0.0152(4) Uani 1 1 d . . . . .
H10A H 0.455540 0.019382 0.618327 0.018 Uiso 1 1 calc R . . . .
H10B H 0.527011 0.079831 0.561733 0.018 Uiso 1 1 calc R . . . .
C12 C 0.46213(13) 0.13224(16) 0.74585(12) 0.0164(4) Uani 1 1 d . . . . .
H12A H 0.494230 0.170475 0.795940 0.020 Uiso 1 1 calc R . . . .
H12B H 0.471471 0.049706 0.752284 0.020 Uiso 1 1 calc R . . . .
C3 C 0.50517(12) 0.71293(15) 0.61946(11) 0.0117(3) Uani 1 1 d . . . . .
H3A H 0.443408 0.690383 0.633463 0.014 Uiso 1 1 calc R . . . .
H3B H 0.498916 0.772860 0.575186 0.014 Uiso 1 1 calc R . . . .
C13 C 0.36116(13) 0.15988(16) 0.74061(13) 0.0164(4) Uani 1 1 d . . . . .
H13A H 0.329119 0.121258 0.690663 0.020 Uiso 1 1 calc R . . . .
H13B H 0.334484 0.133792 0.793177 0.020 Uiso 1 1 calc R . . . .
C2 C 0.55951(12) 0.75716(14) 0.69938(11) 0.0113(3) Uani 1 1 d . . . . .
H2A H 0.620128 0.783449 0.684792 0.014 Uiso 1 1 calc R . . . .
H2B H 0.527290 0.821802 0.723328 0.014 Uiso 1 1 calc R . . . .
C9 C 0.61167(12) 0.28702(15) 0.59880(12) 0.0132(3) Uani 1 1 d . . . . .
H9A H 0.676166 0.311536 0.604196 0.016 Uiso 1 1 calc R . . . .
H9B H 0.599221 0.249603 0.542430 0.016 Uiso 1 1 calc R . . . .
C8 C 0.59521(12) 0.20350(16) 0.67061(12) 0.0144(4) Uani 1 1 d . . . . .
H8A H 0.632820 0.134978 0.664909 0.017 Uiso 1 1 calc R . . . .
H8B H 0.613122 0.238428 0.727017 0.017 Uiso 1 1 calc R . . . .
C7 C 0.44077(12) 0.53587(16) 0.79290(12) 0.0137(3) Uani 1 1 d . . . . .
C4 C 0.65250(12) 0.67660(16) 0.82403(12) 0.0141(4) Uani 1 1 d . . . . .
H4A H 0.641336 0.733207 0.868568 0.017 Uiso 1 1 calc R . . . .
H4B H 0.704361 0.702952 0.792901 0.017 Uiso 1 1 calc R . . . .
C15 C 0.19961(12) 0.49857(15) 0.35722(12) 0.0135(3) Uani 1 1 d . . . . .
C17 C 0.14897(13) 0.22991(17) 0.43290(13) 0.0191(4) Uani 1 1 d D . . . .
H17A H 0.128886 0.151879 0.444291 0.023 Uiso 1 1 calc R . . . .
H17B H 0.107401 0.261502 0.385883 0.023 Uiso 1 1 calc R . . . .
C6 C 0.48639(12) 0.64990(15) 0.80907(12) 0.0140(4) Uani 1 1 d . . . . .
H6A H 0.442535 0.710314 0.790593 0.017 Uiso 1 1 calc R . . . .
H6B H 0.502239 0.658879 0.871448 0.017 Uiso 1 1 calc R . . . .
C16 C 0.14398(13) 0.30140(16) 0.51318(13) 0.0173(4) Uani 1 1 d . . . . .
H16A H 0.079489 0.316749 0.522594 0.021 Uiso 1 1 calc R . . . .
H16B H 0.171995 0.259995 0.563692 0.021 Uiso 1 1 calc R . . . .
C18 C 0.21583(12) 0.46855(16) 0.58579(12) 0.0158(4) Uani 1 1 d . . . . .
H18A H 0.224440 0.412455 0.632735 0.019 Uiso 1 1 calc R . . . .
H18B H 0.165073 0.519184 0.598253 0.019 Uiso 1 1 calc R . . . .
C14 C 0.14626(12) 0.48364(16) 0.43667(12) 0.0158(4) Uani 1 1 d . . . . .
H14A H 0.136582 0.558829 0.462168 0.019 Uiso 1 1 calc R . . . .
H14B H 0.085649 0.451385 0.418609 0.019 Uiso 1 1 calc R . . . .
C19 C 0.30295(12) 0.53767(16) 0.58148(12) 0.0148(4) Uani 1 1 d . . . . .
H19A H 0.292825 0.597751 0.537668 0.018 Uiso 1 1 calc R . . . .
H19B H 0.319243 0.574209 0.637602 0.018 Uiso 1 1 calc R . . . .
C5 C 0.67505(13) 0.56298(16) 0.86569(12) 0.0165(4) Uani 1 1 d D . . . .
H5A H 0.733932 0.567869 0.900999 0.020 Uiso 1 1 calc R . . . .
H5B H 0.627286 0.542139 0.903734 0.020 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.0557(12) 3_666 ?
Co1 O2 2.0557(12) . ?
Co1 O10 2.2263(12) 3_666 ?
Co1 O10 2.2262(12) . ?
Co1 O6 2.1688(12) 3_666 ?
Co1 O6 2.1688(12) . ?
Co3 O2 2.0704(12) . ?
Co3 O10 2.0913(12) . ?
Co3 O7 2.1050(13) 3_666 ?
Co3 O3 2.0332(13) . ?
Co3 O1 2.1094(13) . ?
Co3 N1 2.1730(15) . ?
Co4 O10 2.0715(12) . ?
Co4 O9 1.9730(13) . ?
Co4 O11 2.0525(13) . ?
Co4 O6 2.1353(13) . ?
Co4 O3 2.2331(13) . ?
Co4 N2 2.2011(15) . ?
Co2 O2 2.1003(12) 3_666 ?
Co2 O11 2.0414(13) . ?
Co2 O6 2.0707(13) . ?
Co2 O7 2.0049(13) . ?
Co2 O5 2.1250(13) . ?
Co2 N3 2.1241(15) . ?
Co5 Cl1 2.2876(6) . ?
Co5 Cl2 2.2355(6) . ?
Co5 O9 1.9351(13) . ?
Co5 O4 2.0142(14) . ?
O2 C3 1.430(2) . ?
O10 C9 1.426(2) . ?
O9 C13 1.429(2) . ?
O11 C11 1.288(2) . ?
O6 C19 1.422(2) . ?
O7 C15 1.285(2) . ?
O12 C11 1.235(2) . ?
O3 C7 1.277(2) . ?
O4 C7 1.242(2) . ?
O5 H5 0.873(9) . ?
O5 C17 1.443(2) . ?
O1 H1 0.868(9) . ?
O1 C5 1.453(2) . ?
O8 C15 1.226(2) . ?
N2 C10 1.481(2) . ?
N2 C12 1.482(2) . ?
N2 C8 1.474(2) . ?
N1 C2 1.486(2) . ?
N1 C4 1.482(2) . ?
N1 C6 1.486(2) . ?
N3 C16 1.480(2) . ?
N3 C18 1.486(2) . ?
N3 C14 1.484(2) . ?
C11 C10 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.531(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 C6 1.519(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(3) . ?
C15 C14 1.535(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O2 180.0 3_666 . ?
O2 Co1 O10 98.89(5) . 3_666 ?
O2 Co1 O10 98.89(5) 3_666 . ?
O2 Co1 O10 81.11(5) 3_666 3_666 ?
O2 Co1 O10 81.11(5) . . ?
O2 Co1 O6 96.58(5) 3_666 3_666 ?
O2 Co1 O6 96.59(5) . . ?
O2 Co1 O6 83.42(5) 3_666 . ?
O2 Co1 O6 83.42(5) . 3_666 ?
O10 Co1 O10 180.0 . 3_666 ?
O6 Co1 O10 99.69(5) . 3_666 ?
O6 Co1 O10 80.31(4) . . ?
O6 Co1 O10 99.69(5) 3_666 . ?
O6 Co1 O10 80.31(4) 3_666 3_666 ?
O6 Co1 O6 180.0 3_666 . ?
O2 Co3 O10 84.08(5) . . ?
O2 Co3 O7 79.56(5) . 3_666 ?
O2 Co3 O1 150.22(5) . . ?
O2 Co3 N1 82.40(5) . . ?
O10 Co3 O7 89.03(5) . 3_666 ?
O10 Co3 O1 119.72(5) . . ?
O10 Co3 N1 154.55(5) . . ?
O7 Co3 O1 83.02(5) 3_666 . ?
O7 Co3 N1 109.48(5) 3_666 . ?
O3 Co3 O2 104.53(5) . . ?
O3 Co3 O10 82.28(5) . . ?
O3 Co3 O7 169.88(5) . 3_666 ?
O3 Co3 O1 96.77(5) . . ?
O3 Co3 N1 80.40(5) . . ?
O1 Co3 N1 80.89(5) . . ?
O10 Co4 O6 84.71(5) . . ?
O10 Co4 O3 78.07(5) . . ?
O10 Co4 N2 82.57(5) . . ?
O9 Co4 O10 152.47(5) . . ?
O9 Co4 O11 96.42(5) . . ?
O9 Co4 O6 117.82(5) . . ?
O9 Co4 O3 86.24(5) . . ?
O9 Co4 N2 83.45(6) . . ?
O11 Co4 O10 103.34(5) . . ?
O11 Co4 O6 80.12(5) . . ?
O11 Co4 O3 168.85(5) . . ?
O11 Co4 N2 76.98(5) . . ?
O6 Co4 O3 89.05(5) . . ?
O6 Co4 N2 150.38(5) . . ?
N2 Co4 O3 114.12(5) . . ?
O2 Co2 O5 114.73(5) 3_666 . ?
O2 Co2 N3 157.61(5) 3_666 . ?
O11 Co2 O2 91.69(5) . 3_666 ?
O11 Co2 O6 81.93(5) . . ?
O11 Co2 O5 83.76(5) . . ?
O11 Co2 N3 106.71(6) . . ?
O6 Co2 O2 84.78(5) . 3_666 ?
O6 Co2 O5 156.12(5) . . ?
O6 Co2 N3 85.31(5) . . ?
O7 Co2 O2 81.17(5) . 3_666 ?
O7 Co2 O11 171.10(5) . . ?
O7 Co2 O6 102.56(5) . . ?
O7 Co2 O5 94.36(5) . . ?
O7 Co2 N3 81.47(6) . . ?
N3 Co2 O5 80.62(5) . . ?
Cl2 Co5 Cl1 118.39(2) . . ?
O9 Co5 Cl1 109.00(4) . . ?
O9 Co5 Cl2 107.34(4) . . ?
O9 Co5 O4 107.98(6) . . ?
O4 Co5 Cl1 104.96(5) . . ?
O4 Co5 Cl2 108.78(4) . . ?
Co1 O2 Co3 100.19(5) . . ?
Co1 O2 Co2 96.89(5) . 3_666 ?
Co3 O2 Co2 98.54(5) . 3_666 ?
C3 O2 Co1 127.13(10) . . ?
C3 O2 Co3 108.74(10) . . ?
C3 O2 Co2 120.40(10) . 3_666 ?
Co3 O10 Co1 94.24(5) . . ?
Co4 O10 Co1 96.93(5) . . ?
Co4 O10 Co3 101.48(5) . . ?
C9 O10 Co1 129.37(10) . . ?
C9 O10 Co3 119.11(10) . . ?
C9 O10 Co4 110.71(10) . . ?
Co5 O9 Co4 126.84(7) . . ?
C13 O9 Co4 109.94(11) . . ?
C13 O9 Co5 115.01(11) . . ?
Co2 O11 Co4 100.79(5) . . ?
C11 O11 Co4 122.94(12) . . ?
C11 O11 Co2 132.17(12) . . ?
Co4 O6 Co1 96.81(5) . . ?
Co2 O6 Co1 94.35(5) . . ?
Co2 O6 Co4 97.15(5) . . ?
C19 O6 Co1 132.16(11) . . ?
C19 O6 Co4 121.93(11) . . ?
C19 O6 Co2 106.19(10) . . ?
Co2 O7 Co3 100.50(6) . 3_666 ?
C15 O7 Co3 141.27(12) . 3_666 ?
C15 O7 Co2 117.62(12) . . ?
Co3 O3 Co4 98.03(5) . . ?
C7 O3 Co3 118.99(11) . . ?
C7 O3 Co4 139.17(12) . . ?
C7 O4 Co5 121.02(12) . . ?
Co2 O5 H5 117.6(12) . . ?
C17 O5 Co2 112.10(11) . . ?
C17 O5 H5 105.9(12) . . ?
Co3 O1 H1 120.2(12) . . ?
C5 O1 Co3 111.85(10) . . ?
C5 O1 H1 106.3(12) . . ?
C10 N2 Co4 111.37(11) . . ?
C10 N2 C12 110.64(14) . . ?
C12 N2 Co4 102.39(11) . . ?
C8 N2 Co4 102.81(11) . . ?
C8 N2 C10 112.23(14) . . ?
C8 N2 C12 116.62(14) . . ?
C2 N1 Co3 105.24(10) . . ?
C2 N1 C6 111.39(14) . . ?
C4 N1 Co3 105.46(11) . . ?
C4 N1 C2 113.24(14) . . ?
C4 N1 C6 111.88(14) . . ?
C6 N1 Co3 109.16(10) . . ?
C16 N3 Co2 104.89(11) . . ?
C16 N3 C18 113.05(15) . . ?
C16 N3 C14 112.70(14) . . ?
C18 N3 Co2 103.92(11) . . ?
C14 N3 Co2 108.59(11) . . ?
C14 N3 C18 112.88(15) . . ?
O11 C11 C10 115.07(16) . . ?
O12 C11 O11 123.69(17) . . ?
O12 C11 C10 121.21(16) . . ?
N2 C10 C11 112.79(15) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C12 H12A 110.2 . . ?
N2 C12 H12B 110.2 . . ?
N2 C12 C13 107.64(15) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.2 . . ?
C13 C12 H12B 110.2 . . ?
O2 C3 H3A 109.9 . . ?
O2 C3 H3B 109.9 . . ?
O2 C3 C2 108.79(13) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
O9 C13 C12 108.15(15) . . ?
O9 C13 H13A 110.1 . . ?
O9 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N1 C2 C3 108.67(14) . . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O10 C9 H9A 109.7 . . ?
O10 C9 H9B 109.7 . . ?
O10 C9 C8 110.05(14) . . ?
H9A C9 H9B 108.2 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
N2 C8 C9 109.56(14) . . ?
N2 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O3 C7 C6 117.90(16) . . ?
O4 C7 O3 124.69(17) . . ?
O4 C7 C6 117.41(16) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
N1 C4 C5 109.06(15) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
O7 C15 C14 114.61(16) . . ?
O8 C15 O7 123.86(18) . . ?
O8 C15 C14 121.50(17) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 C16 110.71(15) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
N1 C6 C7 113.38(15) . . ?
N1 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C16 C17 109.51(15) . . ?
N3 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
N3 C18 C19 110.21(15) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
N3 C14 C15 113.42(15) . . ?
N3 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O6 C19 C18 109.98(15) . . ?
O6 C19 H19A 109.7 . . ?
O6 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
O1 C5 C4 109.69(15) . . ?
O1 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C3 C2 164.71(11) . . . . ?
Co1 O10 C9 C8 -153.50(11) . . . . ?
Co1 O6 C19 C18 155.27(12) . . . . ?
Co3 O2 C3 C2 45.31(15) . . . . ?
Co3 O10 C9 C8 82.01(15) . . . . ?
Co3 O7 C15 O8 11.1(3) 3_666 . . . ?
Co3 O7 C15 C14 -166.91(14) 3_666 . . . ?
Co3 O3 C7 O4 -175.89(15) . . . . ?
Co3 O3 C7 C6 5.1(2) . . . . ?
Co3 O1 C5 C4 -30.90(17) . . . . ?
Co3 N1 C2 C3 38.82(15) . . . . ?
Co3 N1 C4 C5 -46.47(16) . . . . ?
Co3 N1 C6 C7 0.48(18) . . . . ?
Co4 O10 C9 C8 -35.00(16) . . . . ?
Co4 O9 C13 C12 46.12(17) . . . . ?
Co4 O11 C11 O12 177.24(14) . . . . ?
Co4 O11 C11 C10 -4.6(2) . . . . ?
Co4 O6 C19 C18 -65.91(17) . . . . ?
Co4 O3 C7 O4 31.8(3) . . . . ?
Co4 O3 C7 C6 -147.25(14) . . . . ?
Co4 N2 C10 C11 -9.83(18) . . . . ?
Co4 N2 C12 C13 41.13(15) . . . . ?
Co4 N2 C8 C9 -44.74(15) . . . . ?
Co2 O2 C3 C2 -67.07(16) 3_666 . . . ?
Co2 O11 C11 O12 -30.2(3) . . . . ?
Co2 O11 C11 C10 147.98(13) . . . . ?
Co2 O6 C19 C18 43.59(16) . . . . ?
Co2 O7 C15 O8 -157.79(15) . . . . ?
Co2 O7 C15 C14 24.2(2) . . . . ?
Co2 O5 C17 C16 -18.51(19) . . . . ?
Co2 N3 C16 C17 -49.99(16) . . . . ?
Co2 N3 C18 C19 36.92(16) . . . . ?
Co2 N3 C14 C15 3.67(18) . . . . ?
Co5 O9 C13 C12 -104.71(14) . . . . ?
Co5 O4 C7 O3 13.5(3) . . . . ?
Co5 O4 C7 C6 -167.43(12) . . . . ?
O2 C3 C2 N1 -57.87(18) . . . . ?
O10 C9 C8 N2 56.01(19) . . . . ?
O11 C11 C10 N2 9.6(2) . . . . ?
O7 C15 C14 N3 -17.8(2) . . . . ?
O12 C11 C10 N2 -172.15(17) . . . . ?
O3 C7 C6 N1 -3.5(2) . . . . ?
O4 C7 C6 N1 177.36(16) . . . . ?
O5 C17 C16 N3 46.6(2) . . . . ?
O8 C15 C14 N3 164.13(17) . . . . ?
N2 C12 C13 O9 -60.15(19) . . . . ?
N1 C4 C5 O1 52.73(19) . . . . ?
N3 C18 C19 O6 -56.93(19) . . . . ?
C10 N2 C12 C13 -77.65(18) . . . . ?
C10 N2 C8 C9 75.03(18) . . . . ?
C12 N2 C10 C11 103.36(17) . . . . ?
C12 N2 C8 C9 -155.85(15) . . . . ?
C2 N1 C4 C5 -161.03(15) . . . . ?
C2 N1 C6 C7 116.26(16) . . . . ?
C8 N2 C10 C11 -124.48(16) . . . . ?
C8 N2 C12 C13 152.49(15) . . . . ?
C4 N1 C2 C3 153.51(14) . . . . ?
C4 N1 C6 C7 -115.86(17) . . . . ?
C6 N1 C2 C3 -79.34(17) . . . . ?
C6 N1 C4 C5 72.09(18) . . . . ?
C16 N3 C18 C19 150.07(15) . . . . ?
C16 N3 C14 C15 -112.08(17) . . . . ?
C18 N3 C16 C17 -162.54(15) . . . . ?
C18 N3 C14 C15 118.34(17) . . . . ?
C14 N3 C16 C17 67.97(19) . . . . ?
C14 N3 C18 C19 -80.53(18) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.677
