# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_180919js
_database_code_depnum_ccdc_archive 'CCDC 1870416'
loop_
_audit_author_name
_audit_author_address
'Ji-Young Shin'
;Nagoya University
Japan
;
_audit_update_record             
;
2018-09-28 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.38 H22.40 Cl3 Co F20 N12 O3.38'
_chemical_formula_weight         1623.19

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'
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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.204(5)
_cell_length_b                   16.844(5)
_cell_length_c                   18.858(5)
_cell_angle_alpha                63.767(5)
_cell_angle_beta                 83.998(5)
_cell_angle_gamma                77.380(5)
_cell_volume                     3115.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8242
_cell_measurement_theta_min      3.0230
_cell_measurement_theta_max      25.0250

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1611
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26084
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.863
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13830
_reflns_number_gt                9138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+25.0493P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13830
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2944
_refine_ls_wR_factor_gt          0.2688
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.16687(9) 0.01647(6) 0.27347(5) 0.0268(2) Uani 1 1 d . . . . .
Cl1 Cl -0.5615(2) -0.17785(16) 0.16124(13) 0.0546(6) Uani 1 1 d . . . . .
Cl2 Cl -0.5733(3) -0.33706(17) 0.30636(13) 0.0608(6) Uani 1 1 d . . . . .
Cl3 Cl -0.6244(3) -0.33316(16) 0.15656(14) 0.0611(6) Uani 1 1 d . . . . .
F7 F -0.0878(4) -0.6087(3) 0.3532(3) 0.0454(11) Uani 1 1 d . . . . .
F5 F -0.4368(4) 0.3470(3) 0.1338(3) 0.0462(11) Uani 1 1 d . . . . .
F15 F 0.2737(4) -0.1711(3) 0.4477(3) 0.0459(11) Uani 1 1 d . . . . .
F20 F -0.6051(4) 0.2934(3) 0.2583(2) 0.0432(11) Uani 1 1 d . . . . .
F1 F -0.0452(4) 0.3482(3) 0.2074(3) 0.0450(11) Uani 1 1 d . . . . .
F6 F -0.2398(4) -0.4477(3) 0.2966(3) 0.0421(10) Uani 1 1 d . . . . .
F8 F 0.1567(4) -0.6193(3) 0.3594(3) 0.0516(13) Uani 1 1 d . . . . .
F12 F 0.1643(5) -0.4863(3) 0.4848(3) 0.0586(14) Uani 1 1 d . . . . .
F18 F -0.8688(5) 0.5326(3) 0.0697(3) 0.0580(14) Uani 1 1 d . . . . .
F9 F 0.2471(4) -0.4666(3) 0.3145(3) 0.0521(12) Uani 1 1 d . . . . .
F11 F 0.0096(4) -0.3318(3) 0.4076(3) 0.0450(11) Uani 1 1 d . . . . .
F10 F 0.0959(4) -0.3040(3) 0.2540(3) 0.0472(11) Uani 1 1 d . . . . .
F19 F -0.7177(5) 0.4678(3) 0.1938(3) 0.0548(13) Uani 1 1 d . . . . .
C44 C -0.3879(6) -0.0525(4) 0.4117(4) 0.0277(14) Uani 1 1 d . . . . .
F4 F -0.4904(5) 0.5270(3) 0.0755(3) 0.0618(14) Uani 1 1 d . . . . .
F16 F -0.7979(5) 0.2474(3) 0.0726(3) 0.0550(13) Uani 1 1 d . . . . .
C39 C 0.0481(6) -0.1587(4) 0.3790(4) 0.0288(14) Uani 1 1 d . . . . .
N11 N -0.5480(5) 0.0479(4) 0.3322(3) 0.0295(12) Uani 1 1 d . . . . .
F2 F -0.1036(5) 0.5275(3) 0.1528(3) 0.0542(13) Uani 1 1 d . . . . .
N7 N 0.0074(5) -0.0103(3) 0.2661(3) 0.0272(12) Uani 1 1 d . . . . .
O1 O -0.5121(5) -0.1229(3) 0.3146(3) 0.0368(12) Uani 1 1 d . . . . .
O2 O -0.4120(5) -0.0409(3) 0.1073(3) 0.0424(13) Uani 1 1 d . . . . .
N5 N -0.1531(6) -0.1238(4) 0.1309(3) 0.0303(13) Uani 1 1 d . . . . .
F17 F -0.9126(5) 0.4194(3) 0.0123(3) 0.0615(14) Uani 1 1 d . . . . .
F13 F 0.3765(5) -0.4858(3) 0.5444(3) 0.0664(16) Uani 1 1 d . . . . .
F3 F -0.3249(6) 0.6192(3) 0.0857(3) 0.0634(15) Uani 1 1 d . . . . .
C6 C -0.2018(6) 0.2047(4) 0.1501(4) 0.0279(14) Uani 1 1 d . . . . .
N3 N -0.1691(5) -0.0702(4) 0.2313(3) 0.0304(12) Uani 1 1 d . . . . .
C11 C -0.1463(7) 0.0098(4) 0.0236(4) 0.0309(15) Uani 1 1 d . . . . .
N6 N -0.3433(6) -0.1846(4) 0.2606(3) 0.0346(14) Uani 1 1 d . . . . .
H76 H -0.3519 -0.1436 0.2112 0.042 Uiso 1 1 calc R U . . .
C30 C -0.1214(7) -0.4496(4) 0.3005(4) 0.0328(16) Uani 1 1 d . . . . .
C49 C -0.6422(7) 0.1144(4) 0.2837(4) 0.0314(15) Uani 1 1 d . . . . .
C50 C -0.6272(7) 0.1685(4) 0.1993(4) 0.0327(15) Uani 1 1 d . . . . .
N1 N -0.1516(5) 0.0942(4) 0.3206(3) 0.0308(13) Uani 1 1 d . . . . .
C57 C 0.1364(6) -0.2445(4) 0.4225(4) 0.0302(15) Uani 1 1 d . . . . .
N8 N -0.1705(5) -0.0847(3) 0.3762(3) 0.0289(12) Uani 1 1 d . . . . .
F14 F 0.4263(5) -0.3271(4) 0.5260(3) 0.0640(15) Uani 1 1 d . . . . .
C63 C -0.6947(7) 0.2645(4) 0.1671(4) 0.0337(16) Uani 1 1 d . . . . .
N9 N -0.3452(5) 0.0506(3) 0.2758(3) 0.0283(12) Uani 1 1 d . . . . .
C55 C -0.4212(6) 0.0216(4) 0.3318(4) 0.0274(14) Uani 1 1 d . . . . .
C5 C -0.2105(7) 0.2394(4) 0.2070(4) 0.0300(14) Uani 1 1 d . . . . .
N2 N -0.1808(5) 0.1147(3) 0.1677(3) 0.0272(12) Uani 1 1 d . . . . .
C17 C -0.2504(7) -0.2598(4) 0.2864(4) 0.0323(15) Uani 1 1 d . . . . .
C12 C -0.1395(7) -0.0858(4) 0.0494(4) 0.0334(16) Uani 1 1 d . . . . .
C66 C -0.8131(7) 0.4455(5) 0.1023(5) 0.0432(19) Uani 1 1 d . . . . .
C38 C 0.0843(6) -0.0931(4) 0.3110(4) 0.0277(14) Uani 1 1 d . . . . .
C29 C -0.0759(7) -0.3700(4) 0.2731(4) 0.0315(15) Uani 1 1 d . . . . .
C23 C -0.2405(7) 0.3394(4) 0.1751(4) 0.0311(15) Uani 1 1 d . . . . .
C45 C -0.4953(6) -0.0630(4) 0.4558(4) 0.0303(15) Uani 1 1 d . . . . .
C65 C -0.8362(8) 0.3879(5) 0.0725(5) 0.0440(19) Uani 1 1 d . . . . .
C20 C -0.4205(7) -0.1815(5) 0.3212(4) 0.0326(15) Uani 1 1 d . . . . .
C22 C -0.1382(7) 0.0721(5) -0.0562(4) 0.0324(15) Uani 1 1 d . . . . .
C10 C -0.1567(7) 0.0277(4) 0.0899(4) 0.0296(15) Uani 1 1 d . . . . .
C9 C -0.1721(7) 0.1092(4) 0.0965(4) 0.0305(15) Uani 1 1 d . . . . .
N12 N -0.5150(5) 0.0443(3) 0.1713(3) 0.0312(13) Uani 1 1 d . . . . .
H75 H -0.5197 0.0004 0.2188 0.037 Uiso 1 1 calc R U . . .
C32 C 0.0800(7) -0.5383(4) 0.3319(4) 0.0383(17) Uani 1 1 d . . . . .
C62 C 0.2442(7) -0.2473(5) 0.4541(4) 0.0372(17) Uani 1 1 d . . . . .
C15 C -0.1392(7) -0.2189(4) 0.1597(4) 0.0303(15) Uani 1 1 d . . . . .
C31 C -0.0420(7) -0.5332(4) 0.3291(4) 0.0354(16) Uani 1 1 d . . . . .
C47 C -0.7192(7) 0.0379(5) 0.4076(4) 0.0359(16) Uani 1 1 d . . . . .
H47 H -0.7747 0.0191 0.4508 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1841(6) 0.1882(4) 0.2853(4) 0.0297(14) Uani 1 1 d . . . . .
C56 C -0.5122(7) -0.1258(5) 0.5339(4) 0.0320(15) Uani 1 1 d . . . . .
C25 C -0.1882(9) 0.4829(5) 0.1489(4) 0.044(2) Uani 1 1 d . . . . .
C42 C -0.2260(7) -0.1783(4) 0.5008(4) 0.0333(16) Uani 1 1 d . . . . .
H42 H -0.2736 -0.2029 0.5473 0.040 Uiso 1 1 calc R U . . .
C67 C -0.7389(8) 0.4121(5) 0.1655(5) 0.0428(19) Uani 1 1 d . . . . .
C7 C -0.2049(7) 0.2567(4) 0.0664(4) 0.0350(16) Uani 1 1 d . . . . .
H7 H -0.2183 0.3206 0.0388 0.042 Uiso 1 1 calc R U . . .
C34 C 0.0478(7) -0.3790(4) 0.2767(4) 0.0337(16) Uani 1 1 d . . . . .
C58 C 0.1120(7) -0.3275(4) 0.4349(4) 0.0357(16) Uani 1 1 d . . . . .
C51 C -0.5636(7) 0.1354(4) 0.1509(4) 0.0317(15) Uani 1 1 d . . . . .
C64 C -0.7751(8) 0.2996(5) 0.1034(4) 0.0399(17) Uani 1 1 d . . . . .
C16 C -0.1584(7) -0.2797(4) 0.2406(4) 0.0335(16) Uani 1 1 d . . . . .
C68 C -0.6805(7) 0.3221(5) 0.1976(4) 0.0345(16) Uani 1 1 d . . . . .
C21 C -0.1607(6) -0.0596(4) 0.1600(4) 0.0299(15) Uani 1 1 d . . . . .
C46 C -0.5975(7) 0.0021(4) 0.4067(4) 0.0320(15) Uani 1 1 d . . . . .
C48 C -0.7459(7) 0.1086(5) 0.3309(4) 0.0368(16) Uani 1 1 d . . . . .
H48 H -0.8237 0.1465 0.3144 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0799(7) 0.0426(5) 0.2100(4) 0.0340(16) Uani 1 1 d . . . . .
H35 H 0.0539 0.1036 0.1735 0.041 Uiso 0.5 1 calc R U P A 2
C8 C -0.1847(7) 0.1971(4) 0.0334(4) 0.0344(16) Uani 1 1 d . . . . .
H8 H -0.1800 0.2118 -0.0215 0.041 Uiso 1 1 calc R U . . .
C28 C -0.3523(8) 0.3892(5) 0.1396(4) 0.0384(17) Uani 1 1 d . . . . .
C40 C -0.0722(6) -0.1515(4) 0.4133(4) 0.0280(14) Uani 1 1 d . . . . .
C14 C -0.1135(7) -0.2355(4) 0.0945(4) 0.0374(17) Uani 1 1 d . . . . .
H14 H -0.0964 -0.2937 0.0953 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1583(8) 0.3892(5) 0.1783(4) 0.0388(17) Uani 1 1 d . . . . .
C52 C -0.5315(8) 0.1838(5) 0.0683(4) 0.0399(18) Uani 1 1 d . . . . .
H52 H -0.5522 0.2472 0.0376 0.048 Uiso 1 1 calc R U . . .
C19 C -0.3692(7) -0.2622(5) 0.3936(4) 0.0339(16) Uani 1 1 d . . . . .
H19 H -0.4008 -0.2785 0.4459 0.041 Uiso 1 1 calc R U . . .
C43 C -0.2666(6) -0.1025(4) 0.4302(4) 0.0288(14) Uani 1 1 d . . . . .
C13 C -0.1161(7) -0.1524(5) 0.0246(4) 0.0367(17) Uani 1 1 d . . . . .
H13 H -0.1040 -0.1452 -0.0284 0.044 Uiso 1 1 calc R U . . .
C54 C -0.4592(7) 0.0321(5) 0.1076(4) 0.0391(17) Uani 1 1 d . . . . .
C18 C -0.2706(7) -0.3076(4) 0.3718(4) 0.0337(16) Uani 1 1 d . . . . .
H18 H -0.2212 -0.3624 0.4063 0.040 Uiso 1 1 calc R U . . .
C59 C 0.1953(8) -0.4086(5) 0.4769(4) 0.0422(19) Uani 1 1 d . . . . .
C33 C 0.1276(7) -0.4611(5) 0.3074(5) 0.0384(17) Uani 1 1 d . . . . .
C3 C -0.1700(7) 0.2196(5) 0.3439(4) 0.0382(17) Uani 1 1 d . . . . .
H3 H -0.1914 0.2802 0.3376 0.046 Uiso 1 1 calc R U . . .
C2 C -0.1212(8) 0.1474(5) 0.4085(4) 0.0409(18) Uani 1 1 d . . . . .
H2 H -0.0996 0.1478 0.4557 0.049 Uiso 1 1 calc R U . . .
C27 C -0.3809(8) 0.4823(5) 0.1096(5) 0.0442(19) Uani 1 1 d . . . . .
C53 C -0.4678(8) 0.1241(5) 0.0422(4) 0.044(2) Uani 1 1 d . . . . .
H53 H -0.4340 0.1384 -0.0094 0.052 Uiso 1 1 calc R U . . .
C60 C 0.2982(7) -0.4082(5) 0.5057(4) 0.044(2) Uani 1 1 d . . . . .
C41 C -0.1065(7) -0.2097(4) 0.4902(4) 0.0327(15) Uani 1 1 d . . . . .
H41 H -0.0553 -0.2612 0.5275 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2056(7) -0.0915(5) 0.2762(4) 0.0365(16) Uani 1 1 d . . . . .
H37 H 0.2746 -0.1394 0.2932 0.044 Uiso 1 1 calc R U . . .
C26 C -0.2989(9) 0.5287(5) 0.1146(5) 0.045(2) Uani 1 1 d . . . . .
C1 C -0.1073(7) 0.0691(5) 0.3934(4) 0.0347(16) Uani 1 1 d . . . . .
H1 H -0.0726 0.0092 0.4289 0.042 Uiso 0.5 1 calc R U P B 1
O3 O 0.0571(10) 0.1212(7) 0.1660(6) 0.041(2) Uani 0.5 1 d . . P C 1
C61 C 0.3254(7) -0.3272(6) 0.4967(5) 0.046(2) Uani 1 1 d . . . . .
C36 C 0.2027(7) -0.0098(5) 0.2155(4) 0.0410(18) Uani 1 1 d . . . . .
H36 H 0.2697 0.0102 0.1818 0.049 Uiso 1 1 calc R U . . .
C69 C -0.6338(9) -0.2692(6) 0.2103(5) 0.051(2) Uani 1 1 d . . . . .
H69 H -0.7223 -0.2452 0.2161 0.061 Uiso 1 1 calc R U . . .
N10 N -0.5326(6) -0.1765(4) 0.5984(4) 0.0440(16) Uani 1 1 d . . . . .
N4 N -0.1328(7) 0.1231(4) -0.1220(4) 0.0415(16) Uani 1 1 d . . . . .
O4 O -0.0580(10) -0.0027(7) 0.4409(6) 0.042(3) Uani 0.5 1 d . . P D 2
O5 O 0.6142(14) 0.3664(10) 0.3151(9) 0.045(6) Uani 0.38(2) 1 d . . . . .
H73 H 0.6807 0.3827 0.3132 0.068 Uiso 0.3(2) 1 calc R U . . .
C70 C 0.519(2) 0.4366(17) 0.3065(13) 0.048(9) Uani 0.37(4) 1 d . . . . .
H70 H 0.4647 0.4182 0.3527 0.072 Uiso 0.50(18) 1 calc R U . . .
H71 H 0.4733 0.4533 0.2588 0.072 Uiso 0.90(18) 1 calc R U . . .
H72 H 0.5511 0.4884 0.3017 0.072 Uiso 0.8(2) 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N7 1.910(6) . ?
Co1 N1 1.921(6) . ?
Co1 N8 1.938(5) . ?
Co1 N2 1.943(5) . ?
Co1 N3 1.952(6) . ?
Co1 N9 1.956(6) . ?
Cl1 C69 1.735(9) . ?
Cl2 C69 1.771(9) . ?
Cl3 C69 1.758(9) . ?
F7 C31 1.347(8) . ?
F5 C28 1.341(9) . ?
F15 C62 1.345(9) . ?
F20 C68 1.338(8) . ?
F1 C24 1.347(9) . ?
F6 C30 1.329(9) . ?
F8 C32 1.350(8) . ?
F12 C59 1.368(9) . ?
F18 C66 1.343(8) . ?
F9 C33 1.339(9) . ?
F11 C58 1.334(9) . ?
F10 C34 1.357(8) . ?
F19 C67 1.337(9) . ?
C44 C45 1.388(9) . ?
C44 C43 1.420(9) . ?
C44 C55 1.490(8) . ?
F4 C27 1.349(10) . ?
F16 C64 1.325(9) . ?
C39 C38 1.364(9) . ?
C39 C40 1.437(9) . ?
C39 C57 1.496(9) . ?
N11 C46 1.393(8) . ?
N11 C55 1.393(9) . ?
N11 C49 1.408(9) . ?
F2 C25 1.358(10) . ?
N7 C35 1.369(8) . ?
N7 C38 1.410(8) . ?
O1 C20 1.231(8) . ?
O2 C54 1.231(9) . ?
N5 C12 1.386(8) . ?
N5 C21 1.396(9) . ?
N5 C15 1.424(8) . ?
F17 C65 1.333(9) . ?
F13 C60 1.342(8) . ?
F3 C26 1.346(8) . ?
C6 N2 1.370(8) . ?
C6 C5 1.417(9) . ?
C6 C7 1.427(9) . ?
N3 C21 1.271(9) . ?
C11 C10 1.400(9) . ?
C11 C22 1.411(9) . ?
C11 C12 1.447(9) . ?
N6 C20 1.373(9) . ?
N6 C17 1.382(8) . ?
C30 C31 1.394(9) . ?
C30 C29 1.399(10) . ?
C49 C48 1.381(10) . ?
C49 C50 1.457(9) . ?
C50 C51 1.338(10) . ?
C50 C63 1.499(9) . ?
N1 C1 1.360(9) . ?
N1 C4 1.396(8) . ?
C57 C62 1.386(11) . ?
C57 C58 1.397(10) . ?
N8 C40 1.375(8) . ?
N8 C43 1.388(8) . ?
F14 C61 1.309(10) . ?
C63 C68 1.371(10) . ?
C63 C64 1.404(10) . ?
N9 C55 1.271(8) . ?
C5 C4 1.366(9) . ?
C5 C23 1.487(9) . ?
N2 C9 1.379(8) . ?
C17 C16 1.356(10) . ?
C17 C18 1.466(9) . ?
C12 C13 1.363(9) . ?
C66 C67 1.355(12) . ?
C66 C65 1.396(12) . ?
C38 C37 1.447(10) . ?
C29 C34 1.366(10) . ?
C29 C16 1.492(9) . ?
C23 C28 1.393(11) . ?
C23 C24 1.395(11) . ?
C45 C56 1.406(9) . ?
C45 C46 1.464(10) . ?
C65 C64 1.375(10) . ?
C20 C19 1.492(9) . ?
C22 N4 1.160(9) . ?
C10 C9 1.403(9) . ?
C10 C21 1.487(8) . ?
C9 C8 1.420(9) . ?
N12 C54 1.371(9) . ?
N12 C51 1.399(8) . ?
C32 C31 1.355(11) . ?
C32 C33 1.383(11) . ?
C62 C61 1.395(10) . ?
C15 C14 1.367(10) . ?
C15 C16 1.438(9) . ?
C47 C46 1.367(10) . ?
C47 C48 1.419(10) . ?
C4 C3 1.455(10) . ?
C56 N10 1.170(9) . ?
C25 C26 1.363(13) . ?
C25 C24 1.396(10) . ?
C42 C41 1.357(10) . ?
C42 C43 1.407(9) . ?
C67 C68 1.389(10) . ?
C7 C8 1.366(10) . ?
C34 C33 1.380(10) . ?
C58 C59 1.416(10) . ?
C51 C52 1.453(10) . ?
C35 O3 1.198(12) . ?
C35 C36 1.450(11) . ?
C28 C27 1.384(10) . ?
C40 C41 1.416(9) . ?
C14 C13 1.434(9) . ?
C52 C53 1.347(10) . ?
C19 C18 1.337(10) . ?
C54 C53 1.483(10) . ?
C59 C60 1.328(12) . ?
C3 C2 1.343(11) . ?
C2 C1 1.442(11) . ?
C27 C26 1.364(13) . ?
C60 C61 1.397(13) . ?
C37 C36 1.341(10) . ?
C1 O4 1.192(12) . ?
O5 C70 1.37(2) . ?

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
N7 Co1 N1 88.8(2) . . ?
N7 Co1 N8 92.9(2) . . ?
N1 Co1 N8 91.6(2) . . ?
N7 Co1 N2 92.5(2) . . ?
N1 Co1 N2 92.6(2) . . ?
N8 Co1 N2 173.2(3) . . ?
N7 Co1 N3 87.1(2) . . ?
N1 Co1 N3 174.7(2) . . ?
N8 Co1 N3 85.2(2) . . ?
N2 Co1 N3 90.9(2) . . ?
N7 Co1 N9 176.7(2) . . ?
N1 Co1 N9 90.5(2) . . ?
N8 Co1 N9 90.3(2) . . ?
N2 Co1 N9 84.3(2) . . ?
N3 Co1 N9 93.8(2) . . ?
C45 C44 C43 130.9(6) . . ?
C45 C44 C55 107.0(6) . . ?
C43 C44 C55 121.9(6) . . ?
C38 C39 C40 124.2(6) . . ?
C38 C39 C57 119.7(6) . . ?
C40 C39 C57 116.1(5) . . ?
C46 N11 C55 111.4(5) . . ?
C46 N11 C49 108.3(6) . . ?
C55 N11 C49 139.7(6) . . ?
C35 N7 C38 106.8(6) . . ?
C35 N7 Co1 126.6(5) . . ?
C38 N7 Co1 126.2(4) . . ?
C12 N5 C21 111.1(5) . . ?
C12 N5 C15 109.0(5) . . ?
C21 N5 C15 139.2(6) . . ?
N2 C6 C5 124.5(6) . . ?
N2 C6 C7 109.6(6) . . ?
C5 C6 C7 125.7(6) . . ?
C21 N3 Co1 129.4(5) . . ?
C10 C11 C22 126.9(6) . . ?
C10 C11 C12 109.0(6) . . ?
C22 C11 C12 124.0(6) . . ?
C20 N6 C17 111.9(6) . . ?
F6 C30 C31 118.4(6) . . ?
F6 C30 C29 121.2(6) . . ?
C31 C30 C29 120.4(7) . . ?
C48 C49 N11 106.0(6) . . ?
C48 C49 C50 130.2(7) . . ?
N11 C49 C50 123.5(6) . . ?
C51 C50 C49 123.5(6) . . ?
C51 C50 C63 120.5(6) . . ?
C49 C50 C63 115.9(6) . . ?
C1 N1 C4 107.2(6) . . ?
C1 N1 Co1 127.2(5) . . ?
C4 N1 Co1 125.7(5) . . ?
C62 C57 C58 116.1(6) . . ?
C62 C57 C39 123.0(6) . . ?
C58 C57 C39 120.9(6) . . ?
C40 N8 C43 105.3(5) . . ?
C40 N8 Co1 125.8(4) . . ?
C43 N8 Co1 128.7(4) . . ?
C68 C63 C64 116.9(6) . . ?
C68 C63 C50 122.1(6) . . ?
C64 C63 C50 121.0(7) . . ?
C55 N9 Co1 130.3(5) . . ?
N9 C55 N11 129.2(6) . . ?
N9 C55 C44 124.6(6) . . ?
N11 C55 C44 106.2(5) . . ?
C4 C5 C6 124.5(6) . . ?
C4 C5 C23 119.8(6) . . ?
C6 C5 C23 115.5(6) . . ?
C6 N2 C9 106.5(5) . . ?
C6 N2 Co1 125.5(4) . . ?
C9 N2 Co1 128.0(4) . . ?
C16 C17 N6 125.4(6) . . ?
C16 C17 C18 129.1(6) . . ?
N6 C17 C18 105.4(6) . . ?
C13 C12 N5 109.2(6) . . ?
C13 C12 C11 143.6(6) . . ?
N5 C12 C11 106.9(6) . . ?
F18 C66 C67 121.1(8) . . ?
F18 C66 C65 119.2(7) . . ?
C67 C66 C65 119.6(7) . . ?
C39 C38 N7 123.7(6) . . ?
C39 C38 C37 127.7(6) . . ?
N7 C38 C37 108.4(6) . . ?
C34 C29 C30 116.8(6) . . ?
C34 C29 C16 121.7(6) . . ?
C30 C29 C16 121.5(7) . . ?
C28 C23 C24 115.9(6) . . ?
C28 C23 C5 121.9(7) . . ?
C24 C23 C5 122.2(7) . . ?
C44 C45 C56 128.7(6) . . ?
C44 C45 C46 109.0(6) . . ?
C56 C45 C46 122.3(6) . . ?
F17 C65 C64 120.5(8) . . ?
F17 C65 C66 120.1(7) . . ?
C64 C65 C66 119.3(7) . . ?
O1 C20 N6 125.5(6) . . ?
O1 C20 C19 129.0(7) . . ?
N6 C20 C19 105.5(6) . . ?
N4 C22 C11 179.2(9) . . ?
C11 C10 C9 131.2(6) . . ?
C11 C10 C21 106.5(6) . . ?
C9 C10 C21 122.1(6) . . ?
N2 C9 C10 123.6(6) . . ?
N2 C9 C8 109.6(6) . . ?
C10 C9 C8 126.7(6) . . ?
C54 N12 C51 111.3(6) . . ?
F8 C32 C31 120.4(7) . . ?
F8 C32 C33 119.0(7) . . ?
C31 C32 C33 120.6(6) . . ?
F15 C62 C57 120.5(6) . . ?
F15 C62 C61 116.0(7) . . ?
C57 C62 C61 123.4(7) . . ?
C14 C15 N5 105.3(6) . . ?
C14 C15 C16 130.0(6) . . ?
N5 C15 C16 124.6(6) . . ?
F7 C31 C32 120.3(6) . . ?
F7 C31 C30 119.2(7) . . ?
C32 C31 C30 120.5(7) . . ?
C46 C47 C48 106.0(6) . . ?
C5 C4 N1 124.3(6) . . ?
C5 C4 C3 127.5(6) . . ?
N1 C4 C3 107.9(6) . . ?
N10 C56 C45 176.5(8) . . ?
F2 C25 C26 120.9(7) . . ?
F2 C25 C24 118.7(8) . . ?
C26 C25 C24 120.3(8) . . ?
C41 C42 C43 107.4(6) . . ?
F19 C67 C66 119.2(7) . . ?
F19 C67 C68 120.5(7) . . ?
C66 C67 C68 120.2(7) . . ?
C8 C7 C6 107.0(6) . . ?
F10 C34 C29 119.0(6) . . ?
F10 C34 C33 117.0(7) . . ?
C29 C34 C33 123.8(7) . . ?
F11 C58 C57 120.5(6) . . ?
F11 C58 C59 118.9(7) . . ?
C57 C58 C59 120.6(7) . . ?
C50 C51 N12 125.6(6) . . ?
C50 C51 C52 128.5(6) . . ?
N12 C51 C52 105.9(6) . . ?
F16 C64 C65 117.6(7) . . ?
F16 C64 C63 120.7(6) . . ?
C65 C64 C63 121.7(7) . . ?
C17 C16 C15 123.0(6) . . ?
C17 C16 C29 119.5(6) . . ?
C15 C16 C29 117.4(6) . . ?
F20 C68 C63 120.1(6) . . ?
F20 C68 C67 117.8(7) . . ?
C63 C68 C67 122.0(7) . . ?
N3 C21 N5 129.0(6) . . ?
N3 C21 C10 124.7(6) . . ?
N5 C21 C10 106.3(6) . . ?
C47 C46 N11 109.6(6) . . ?
C47 C46 C45 144.0(6) . . ?
N11 C46 C45 106.2(6) . . ?
C49 C48 C47 110.1(6) . . ?
O3 C35 N7 129.8(8) . . ?
O3 C35 C36 121.1(8) . . ?
N7 C35 C36 108.9(6) . . ?
C7 C8 C9 107.2(6) . . ?
F5 C28 C27 117.7(7) . . ?
F5 C28 C23 120.0(6) . . ?
C27 C28 C23 122.3(8) . . ?
N8 C40 C41 110.1(6) . . ?
N8 C40 C39 124.4(6) . . ?
C41 C40 C39 125.5(6) . . ?
C15 C14 C13 110.2(6) . . ?
F1 C24 C23 120.7(6) . . ?
F1 C24 C25 117.6(7) . . ?
C23 C24 C25 121.6(8) . . ?
C53 C52 C51 108.9(6) . . ?
C18 C19 C20 107.7(6) . . ?
N8 C43 C42 109.9(6) . . ?
N8 C43 C44 122.8(6) . . ?
C42 C43 C44 127.2(6) . . ?
C12 C13 C14 106.2(6) . . ?
O2 C54 N12 125.7(7) . . ?
O2 C54 C53 128.9(7) . . ?
N12 C54 C53 105.4(6) . . ?
C19 C18 C17 109.6(6) . . ?
C60 C59 F12 122.4(7) . . ?
C60 C59 C58 121.4(8) . . ?
F12 C59 C58 116.3(7) . . ?
F9 C33 C34 121.6(7) . . ?
F9 C33 C32 120.5(6) . . ?
C34 C33 C32 117.8(7) . . ?
C2 C3 C4 107.4(7) . . ?
C3 C2 C1 107.8(7) . . ?
F4 C27 C26 120.1(7) . . ?
F4 C27 C28 119.6(8) . . ?
C26 C27 C28 120.2(8) . . ?
C52 C53 C54 108.4(6) . . ?
C59 C60 F13 120.3(8) . . ?
C59 C60 C61 120.3(7) . . ?
F13 C60 C61 119.4(8) . . ?
C42 C41 C40 107.2(6) . . ?
C36 C37 C38 107.4(7) . . ?
F3 C26 C25 119.2(8) . . ?
F3 C26 C27 121.1(8) . . ?
C25 C26 C27 119.7(7) . . ?
O4 C1 N1 130.7(8) . . ?
O4 C1 C2 119.7(8) . . ?
N1 C1 C2 109.5(6) . . ?
F14 C61 C62 121.6(8) . . ?
F14 C61 C60 120.2(7) . . ?
C62 C61 C60 118.2(8) . . ?
C37 C36 C35 108.4(7) . . ?
Cl1 C69 Cl3 111.8(5) . . ?
Cl1 C69 Cl2 110.4(5) . . ?
Cl3 C69 Cl2 111.1(5) . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.135

_shelxl_version_number           2014-3

