# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_HATNA-CoI2-DCB
_database_code_depnum_ccdc_archive 'CCDC 2370265'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'complex of hexaazatriphenylene with cobalt(II) iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 N6 Co I2, C6 H4 Cl2'
_chemical_formula_sum            'C60 H32 Cl4 Co2 I4 N12'
_chemical_formula_weight         1688.23

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'
I I -0.4742 1.8119 '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'

_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                   13.8179(5)
_cell_length_b                   14.0043(6)
_cell_length_c                   17.3358(8)
_cell_angle_alpha                108.276(4)
_cell_angle_beta                 111.226(4)
_cell_angle_gamma                97.419(3)
_cell_volume                     2855.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12354
_cell_measurement_theta_min      2.9290
_cell_measurement_theta_max      29.4680

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.983
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_T_min  0.84201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            39997
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         29.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measured_fraction_theta_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             13910
_reflns_number_gt                10176
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.1573P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13910
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2565
_refine_ls_wR_factor_gt          0.2190
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
# start Validation Reply Form
_vrf_PLAT029_HATNA-CoI2-DCB      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.877 Why?  
RESPONSE: Diffraction pattern was complicated due to twinning, part of 
'overlapped' reflections was 'rejected' according to Crysalis integration 
procedure. The crystal structure was straightforward to solve and refine, 
and there was good enough number of reflections used for refinement.
;
_vrf_PLAT934_HATNA-CoI2-DCB      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         14 Check 
RESPONSE:Diffraction pattern was complicated due to twinning. 
Minor part of 'overlapped'reflections with 'bad' profiles was resolved not 
properly, that resulted in high (Iobs-Icalc)/Sigma(W) values. The crystal 
structure was strightforward to solve and refine, and there was good 
enough number of 'correct' reflections used for refinement. 
;
_vrf_PLAT911_HATNA-CoI2-DCB      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1265 Report
RESPONSE: Diffraction pattern was complicated due to twinning, part of 
'overlapped' reflections was 'rejected' according to Crysalis integration 
procedure. The crystal structure was straightforward to solve and refine, 
and there was good enough number of reflections used for refinement.
;
_vrf_PLAT972_HATNA-CoI2-DCB      
;
PROBLEM: Check Calcd Resid. Dens.  2.06Ang From C216           -2.55 eA-3  
RESPONSE: It could be Fourier series truncation effect, as well as a result 
of twinned diffraction pattern.
;
# end Validation Reply Form 
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
Co11 Co 0.94194(8) 0.66185(9) 0.25724(7) 0.0182(2) Uani 1 1 d . . . . .
I11 I 1.08120(4) 0.82931(5) 0.30555(4) 0.02872(16) Uani 1 1 d . . . . .
I12 I 1.01326(4) 0.50302(5) 0.24690(4) 0.02560(16) Uani 1 1 d . . . . .
N11 N 0.8351(5) 0.6926(5) 0.3123(4) 0.0163(12) Uani 1 1 d . . . . .
N12 N 0.8084(5) 0.6340(5) 0.1415(4) 0.0180(13) Uani 1 1 d . . . . .
N13 N 0.6081(5) 0.6063(5) 0.0035(5) 0.0201(14) Uani 1 1 d . . . . .
N14 N 0.4394(5) 0.6464(5) 0.0435(5) 0.0197(13) Uani 1 1 d . . . . .
N15 N 0.4695(5) 0.7166(5) 0.2260(5) 0.0213(14) Uani 1 1 d . . . . .
N16 N 0.6669(6) 0.7410(5) 0.3606(5) 0.0207(14) Uani 1 1 d . . . . .
C101 C 0.7377(6) 0.6819(6) 0.2507(5) 0.0145(13) Uani 1 1 d . . . . .
C102 C 0.7228(6) 0.6495(6) 0.1586(5) 0.0146(13) Uani 1 1 d . . . . .
C103 C 0.6224(6) 0.6364(5) 0.0874(5) 0.0137(13) Uani 1 1 d . . . . .
C104 C 0.5320(6) 0.6583(6) 0.1113(5) 0.0164(14) Uani 1 1 d . . . . .
C105 C 0.5475(6) 0.6922(6) 0.2027(5) 0.0174(14) Uani 1 1 d . . . . .
C106 C 0.6528(6) 0.7047(6) 0.2743(5) 0.0174(14) Uani 1 1 d . . . . .
C107 C 0.7658(7) 0.7561(6) 0.4229(5) 0.0201(15) Uani 1 1 d . . . . .
C108 C 0.7883(7) 0.8002(7) 0.5144(5) 0.0250(18) Uani 1 1 d . . . . .
H108 H 0.7326 0.8175 0.5311 0.030 Uiso 1 1 calc R U . . .
C109 C 0.8885(8) 0.8187(7) 0.5793(6) 0.0280(19) Uani 1 1 d . . . . .
H109 H 0.9025 0.8513 0.6408 0.034 Uiso 1 1 calc R U . . .
C110 C 0.9730(7) 0.7898(7) 0.5565(6) 0.0271(18) Uani 1 1 d . . . . .
H110 H 1.0413 0.7994 0.6027 0.033 Uiso 1 1 calc R U . . .
C111 C 0.9557(7) 0.7478(8) 0.4677(6) 0.0274(18) Uani 1 1 d . . . . .
H111 H 1.0124 0.7306 0.4523 0.033 Uiso 1 1 calc R U . . .
C112 C 0.8523(6) 0.7309(6) 0.3999(5) 0.0190(15) Uani 1 1 d . . . . .
C113 C 0.7984(6) 0.6055(6) 0.0573(5) 0.0172(14) Uani 1 1 d . . . . .
C114 C 0.8853(7) 0.5885(6) 0.0358(6) 0.0219(16) Uani 1 1 d . . . . .
H114 H 0.9542 0.5998 0.0820 0.026 Uiso 1 1 calc R U . . .
C115 C 0.8707(7) 0.5558(7) -0.0515(5) 0.0230(17) Uani 1 1 d . . . . .
H115 H 0.9294 0.5437 -0.0657 0.028 Uiso 1 1 calc R U . . .
C116 C 0.7688(8) 0.5397(7) -0.1211(5) 0.0243(17) Uani 1 1 d . . . . .
H116 H 0.7604 0.5160 -0.1814 0.029 Uiso 1 1 calc R U . . .
C117 C 0.6832(7) 0.5572(7) -0.1041(6) 0.0237(17) Uani 1 1 d . . . . .
H117 H 0.6161 0.5475 -0.1517 0.028 Uiso 1 1 calc R U . . .
C118 C 0.6952(6) 0.5904(6) -0.0133(5) 0.0174(14) Uani 1 1 d . . . . .
C119 C 0.3601(6) 0.6724(6) 0.0670(6) 0.0200(15) Uani 1 1 d . . . . .
C120 C 0.2597(6) 0.6627(7) -0.0007(5) 0.0216(16) Uani 1 1 d . . . . .
H120 H 0.2481 0.6376 -0.0619 0.026 Uiso 1 1 calc R U . . .
C121 C 0.1786(7) 0.6898(7) 0.0224(7) 0.030(2) Uani 1 1 d . . . . .
H121 H 0.1107 0.6818 -0.0234 0.037 Uiso 1 1 calc R U . . .
C122 C 0.1946(7) 0.7290(7) 0.1129(6) 0.0259(18) Uani 1 1 d . . . . .
H122 H 0.1384 0.7494 0.1274 0.031 Uiso 1 1 calc R U . . .
C123 C 0.2905(7) 0.7380(7) 0.1802(6) 0.0267(18) Uani 1 1 d . . . . .
H123 H 0.3002 0.7642 0.2409 0.032 Uiso 1 1 calc R U . . .
C124 C 0.3748(6) 0.7085(6) 0.1596(5) 0.0182(15) Uani 1 1 d . . . . .
Co21 Co 0.67884(8) 0.78532(9) 0.73809(7) 0.0175(2) Uani 1 1 d . . . . .
I21 I 0.77882(4) 0.96320(4) 0.75904(4) 0.02683(16) Uani 1 1 d . . . . .
I22 I 0.76219(4) 0.64157(5) 0.69036(4) 0.02506(16) Uani 1 1 d . . . . .
N21 N 0.6490(5) 0.8042(5) 0.8490(4) 0.0150(12) Uani 1 1 d . . . . .
N22 N 0.5155(5) 0.7658(5) 0.6798(4) 0.0159(12) Uani 1 1 d . . . . .
N23 N 0.2976(5) 0.7644(5) 0.6324(4) 0.0175(13) Uani 1 1 d . . . . .
N24 N 0.2239(5) 0.8094(6) 0.7645(5) 0.0205(14) Uani 1 1 d . . . . .
N25 N 0.3731(5) 0.8760(5) 0.9462(4) 0.0184(13) Uani 1 1 d . . . . .
N26 N 0.5825(6) 0.8636(6) 0.9888(4) 0.0204(14) Uani 1 1 d . . . . .
C201 C 0.5500(6) 0.8124(6) 0.8335(5) 0.0160(14) Uani 1 1 d . . . . .
C202 C 0.4756(6) 0.7881(6) 0.7408(5) 0.0171(14) Uani 1 1 d . . . . .
C204 C 0.3275(6) 0.8145(6) 0.7877(5) 0.0168(14) Uani 1 1 d . . . . .
C203 C 0.3647(6) 0.7868(6) 0.7169(5) 0.0162(14) Uani 1 1 d . . . . .
C205 C 0.4018(6) 0.8441(6) 0.8806(5) 0.0153(14) Uani 1 1 d . . . . .
C206 C 0.5141(6) 0.8409(6) 0.9026(5) 0.0155(14) Uani 1 1 d . . . . .
C207 C 0.6842(6) 0.8565(6) 1.0041(5) 0.0182(15) Uani 1 1 d . . . . .
C208 C 0.7596(7) 0.8821(7) 1.0937(6) 0.0223(16) Uani 1 1 d . . . . .
H208 H 0.7378 0.9029 1.1410 0.027 Uiso 1 1 calc R U . . .
C209 C 0.8635(6) 0.8771(7) 1.1128(6) 0.0242(17) Uani 1 1 d . . . . .
H209 H 0.9144 0.8976 1.1733 0.029 Uiso 1 1 calc R U . . .
C210 C 0.8942(7) 0.8418(7) 1.0425(6) 0.0247(17) Uani 1 1 d . . . . .
H210 H 0.9656 0.8357 1.0563 0.030 Uiso 1 1 calc R U . . .
C211 C 0.8252(7) 0.8157(7) 0.9549(6) 0.0218(16) Uani 1 1 d . . . . .
H211 H 0.8477 0.7919 0.9082 0.026 Uiso 1 1 calc R U . . .
C212 C 0.7197(6) 0.8251(6) 0.9358(5) 0.0170(14) Uani 1 1 d . . . . .
C213 C 0.4480(6) 0.7430(6) 0.5928(5) 0.0186(15) Uani 1 1 d . . . . .
C214 C 0.4863(7) 0.7199(7) 0.5263(6) 0.0231(17) Uani 1 1 d . . . . .
H214 H 0.5599 0.7208 0.5420 0.028 Uiso 1 1 calc R U . . .
C215 C 0.4186(7) 0.6965(8) 0.4400(6) 0.0282(19) Uani 1 1 d . . . . .
H215 H 0.4452 0.6823 0.3953 0.034 Uiso 1 1 calc R U . . .
C216 C 0.3078(7) 0.6929(7) 0.4156(6) 0.0277(19) Uani 1 1 d . . . . .
H216 H 0.2609 0.6755 0.3545 0.033 Uiso 1 1 calc R U . . .
C217 C 0.2683(7) 0.7138(8) 0.4779(6) 0.0274(19) Uani 1 1 d . . . . .
H217 H 0.1938 0.7096 0.4603 0.033 Uiso 1 1 calc R U . . .
C218 C 0.3383(6) 0.7422(6) 0.5700(5) 0.0186(15) Uani 1 1 d . . . . .
C219 C 0.1927(6) 0.8388(7) 0.8322(6) 0.0209(16) Uani 1 1 d . . . . .
C220 C 0.0821(7) 0.8325(9) 0.8117(7) 0.033(2) Uani 1 1 d . . . . .
H220 H 0.0296 0.8028 0.7510 0.040 Uiso 1 1 calc R U . . .
C221 C 0.0516(7) 0.8693(8) 0.8796(7) 0.030(2) Uani 1 1 d . . . . .
H221 H -0.0219 0.8681 0.8653 0.036 Uiso 1 1 calc R U . . .
C222 C 0.1275(7) 0.9096(7) 0.9715(6) 0.0263(18) Uani 1 1 d . . . . .
H222 H 0.1046 0.9351 1.0177 0.032 Uiso 1 1 calc R U . . .
C223 C 0.2345(6) 0.9117(6) 0.9933(5) 0.0204(15) Uani 1 1 d . . . . .
H223 H 0.2849 0.9375 1.0546 0.025 Uiso 1 1 calc R U . . .
C224 C 0.2692(6) 0.8754(6) 0.9248(5) 0.0198(15) Uani 1 1 d . . . . .
Cl1S Cl 0.79737(18) 0.95671(19) 0.32016(16) 0.0316(5) Uani 1 1 d . . . . .
Cl2S Cl 0.55878(17) 0.93208(17) 0.17862(14) 0.0259(4) Uani 1 1 d . . . . .
C1S C 0.6964(4) 0.9803(5) 0.3539(4) 0.0271(18) Uani 1 1 d G . . . .
C2S C 0.5930(4) 0.9686(5) 0.2925(3) 0.0248(17) Uani 1 1 d G . . . .
C3S C 0.5134(4) 0.9872(5) 0.3218(4) 0.0283(18) Uani 1 1 d G . . . .
H3S H 0.4426 0.9792 0.2799 0.034 Uiso 1 1 calc R U . . .
C4S C 0.5372(5) 1.0175(5) 0.4126(4) 0.039(2) Uani 1 1 d G . . . .
H4S H 0.4828 1.0302 0.4326 0.046 Uiso 1 1 calc R U . . .
C5S C 0.6407(5) 1.0293(5) 0.4740(3) 0.037(2) Uani 1 1 d G . . . .
H5S H 0.6571 1.0500 0.5360 0.045 Uiso 1 1 calc R U . . .
C6S C 0.7203(4) 1.0107(5) 0.4446(3) 0.031(2) Uani 1 1 d G . . . .
H6S H 0.7911 1.0187 0.4866 0.037 Uiso 1 1 calc R U . . .
Cl3S Cl 0.39800(17) 0.57657(17) 0.82128(14) 0.0259(4) Uani 1 1 d . . . . .
Cl4S Cl 0.48744(18) 0.5129(2) 0.67173(16) 0.0323(5) Uani 1 1 d . . . . .
C11S C 0.3166(4) 0.5465(5) 0.7090(3) 0.0207(15) Uani 1 1 d G . . . .
C12S C 0.3548(3) 0.5156(5) 0.6437(4) 0.0251(17) Uani 1 1 d G . . . .
C13S C 0.2871(5) 0.4905(5) 0.5541(3) 0.034(2) Uani 1 1 d G . . . .
H13S H 0.3133 0.4694 0.5095 0.041 Uiso 1 1 calc R U . . .
C14S C 0.1812(4) 0.4963(6) 0.5298(3) 0.034(2) Uani 1 1 d G . . . .
H14S H 0.1349 0.4791 0.4685 0.041 Uiso 1 1 calc R U . . .
C15S C 0.1430(3) 0.5271(6) 0.5951(4) 0.038(2) Uani 1 1 d G . . . .
H15S H 0.0706 0.5311 0.5785 0.046 Uiso 1 1 calc R U . . .
C16S C 0.2107(4) 0.5522(5) 0.6847(4) 0.0301(19) Uani 1 1 d G . . . .
H16S H 0.1845 0.5733 0.7293 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co11 N11 2.050(6) . ?
Co11 N12 2.055(7) . ?
Co11 I11 2.5179(13) . ?
Co11 I12 2.5288(12) . ?
N11 C101 1.335(9) . ?
N11 C112 1.359(10) . ?
N12 C113 1.336(10) . ?
N12 C102 1.347(9) . ?
N13 C103 1.310(10) . ?
N13 C118 1.366(10) . ?
N14 C104 1.334(10) . ?
N14 C119 1.353(10) . ?
N15 C105 1.328(10) . ?
N15 C124 1.356(10) . ?
N16 C106 1.349(10) . ?
N16 C107 1.339(11) . ?
C101 C106 1.417(10) . ?
C101 C102 1.443(10) . ?
C102 C103 1.426(10) . ?
C103 C104 1.489(10) . ?
C104 C105 1.429(11) . ?
C105 C106 1.476(11) . ?
C107 C108 1.403(11) . ?
C107 C112 1.442(11) . ?
C108 C109 1.360(12) . ?
C109 C110 1.428(13) . ?
C110 C111 1.379(12) . ?
C111 C112 1.414(11) . ?
C113 C114 1.408(11) . ?
C113 C118 1.439(11) . ?
C114 C115 1.363(11) . ?
C115 C116 1.417(12) . ?
C116 C117 1.351(12) . ?
C117 C118 1.433(11) . ?
C119 C124 1.450(11) . ?
C119 C120 1.412(11) . ?
C120 C121 1.379(12) . ?
C121 C122 1.409(14) . ?
C122 C123 1.371(12) . ?
C123 C124 1.410(11) . ?
Co21 N21 2.053(6) . ?
Co21 N22 2.051(6) . ?
Co21 I22 2.5116(11) . ?
Co21 I21 2.5350(13) . ?
N21 C201 1.324(9) . ?
N21 C212 1.375(9) . ?
N22 C202 1.335(10) . ?
N22 C213 1.359(10) . ?
N23 C203 1.327(10) . ?
N23 C218 1.364(10) . ?
N24 C204 1.324(9) . ?
N24 C219 1.357(11) . ?
N25 C205 1.305(10) . ?
N25 C224 1.345(10) . ?
N26 C206 1.353(10) . ?
N26 C207 1.356(10) . ?
C201 C206 1.422(11) . ?
C201 C202 1.458(10) . ?
C202 C203 1.431(10) . ?
C204 C205 1.447(11) . ?
C204 C203 1.459(11) . ?
C205 C206 1.468(10) . ?
C207 C208 1.417(11) . ?
C207 C212 1.410(11) . ?
C208 C209 1.368(11) . ?
C209 C210 1.399(13) . ?
C210 C211 1.366(12) . ?
C211 C212 1.407(10) . ?
C213 C214 1.402(12) . ?
C213 C218 1.418(10) . ?
C214 C215 1.349(12) . ?
C215 C216 1.423(12) . ?
C216 C217 1.349(13) . ?
C217 C218 1.424(11) . ?
C219 C224 1.439(11) . ?
C219 C220 1.423(11) . ?
C220 C221 1.365(13) . ?
C221 C222 1.424(13) . ?
C222 C223 1.381(11) . ?
C223 C224 1.413(11) . ?
Cl1S C1S 1.728(5) . ?
Cl2S C2S 1.735(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3S C11S 1.735(4) . ?
Cl4S C12S 1.726(5) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?

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
N11 Co11 N12 81.5(3) . . ?
N11 Co11 I11 109.51(19) . . ?
N12 Co11 I11 112.2(2) . . ?
N11 Co11 I12 122.81(19) . . ?
N12 Co11 I12 111.39(18) . . ?
I11 Co11 I12 114.83(4) . . ?
C101 N11 C112 117.7(6) . . ?
C101 N11 Co11 112.2(5) . . ?
C112 N11 Co11 129.8(5) . . ?
C113 N12 C102 119.5(7) . . ?
C113 N12 Co11 129.2(5) . . ?
C102 N12 Co11 111.3(5) . . ?
C103 N13 C118 117.0(7) . . ?
C104 N14 C119 115.6(7) . . ?
C105 N15 C124 117.4(7) . . ?
C106 N16 C107 116.6(7) . . ?
N11 C101 C106 121.9(7) . . ?
N11 C101 C102 117.3(7) . . ?
C106 C101 C102 120.8(6) . . ?
N12 C102 C103 120.3(7) . . ?
N12 C102 C101 117.7(6) . . ?
C103 C102 C101 122.0(6) . . ?
N13 C103 C102 122.3(7) . . ?
N13 C103 C104 120.1(6) . . ?
C102 C103 C104 117.6(6) . . ?
N14 C104 C105 123.4(7) . . ?
N14 C104 C103 116.3(7) . . ?
C105 C104 C103 120.3(6) . . ?
N15 C105 C104 121.3(7) . . ?
N15 C105 C106 118.4(7) . . ?
C104 C105 C106 120.3(7) . . ?
N16 C106 C101 121.7(7) . . ?
N16 C106 C105 119.3(7) . . ?
C101 C106 C105 119.0(7) . . ?
N16 C107 C108 119.7(7) . . ?
N16 C107 C112 122.4(7) . . ?
C108 C107 C112 117.9(7) . . ?
C109 C108 C107 121.1(8) . . ?
C108 C109 C110 120.9(8) . . ?
C111 C110 C109 120.2(8) . . ?
C110 C111 C112 119.0(8) . . ?
N11 C112 C111 119.6(7) . . ?
N11 C112 C107 119.7(7) . . ?
C111 C112 C107 120.7(7) . . ?
N12 C113 C114 121.8(7) . . ?
N12 C113 C118 118.8(7) . . ?
C114 C113 C118 119.4(7) . . ?
C115 C114 C113 120.0(8) . . ?
C114 C115 C116 120.7(8) . . ?
C117 C116 C115 121.9(8) . . ?
C116 C117 C118 119.0(8) . . ?
N13 C118 C117 118.9(7) . . ?
N13 C118 C113 122.0(7) . . ?
C117 C118 C113 119.0(7) . . ?
N14 C119 C124 121.8(7) . . ?
N14 C119 C120 119.1(8) . . ?
C124 C119 C120 119.1(7) . . ?
C121 C120 C119 119.6(8) . . ?
C120 C121 C122 121.2(8) . . ?
C123 C122 C121 120.7(8) . . ?
C122 C123 C124 120.1(9) . . ?
N15 C124 C119 120.5(7) . . ?
N15 C124 C123 120.3(7) . . ?
C119 C124 C123 119.2(7) . . ?
N21 Co21 N22 81.2(2) . . ?
N21 Co21 I22 117.55(18) . . ?
N22 Co21 I22 121.91(19) . . ?
N21 Co21 I21 107.52(19) . . ?
N22 Co21 I21 109.88(19) . . ?
I22 Co21 I21 114.08(4) . . ?
C201 N21 C212 118.1(6) . . ?
C201 N21 Co21 111.5(5) . . ?
C212 N21 Co21 129.5(5) . . ?
C202 N22 C213 118.1(6) . . ?
C202 N22 Co21 111.7(5) . . ?
C213 N22 Co21 129.9(5) . . ?
C203 N23 C218 117.4(6) . . ?
C204 N24 C219 116.8(7) . . ?
C205 N25 C224 117.7(7) . . ?
C206 N26 C207 116.4(7) . . ?
N21 C201 C206 122.7(7) . . ?
N21 C201 C202 117.4(7) . . ?
C206 C201 C202 119.9(6) . . ?
N22 C202 C203 122.0(7) . . ?
N22 C202 C201 116.9(7) . . ?
C203 C202 C201 121.1(7) . . ?
N24 C204 C205 121.1(7) . . ?
N24 C204 C203 118.4(7) . . ?
C205 C204 C203 120.5(6) . . ?
N23 C203 C202 120.7(7) . . ?
N23 C203 C204 120.4(7) . . ?
C202 C203 C204 118.9(7) . . ?
N25 C205 C204 122.2(7) . . ?
N25 C205 C206 118.5(7) . . ?
C204 C205 C206 119.3(7) . . ?
N26 C206 C201 120.3(7) . . ?
N26 C206 C205 119.5(7) . . ?
C201 C206 C205 120.2(7) . . ?
N26 C207 C208 118.5(7) . . ?
N26 C207 C212 123.7(7) . . ?
C208 C207 C212 117.8(7) . . ?
C209 C208 C207 120.8(8) . . ?
C208 C209 C210 119.5(7) . . ?
C211 C210 C209 122.4(7) . . ?
C210 C211 C212 117.9(8) . . ?
N21 C212 C211 119.9(7) . . ?
N21 C212 C207 118.6(7) . . ?
C211 C212 C207 121.5(7) . . ?
N22 C213 C214 120.3(7) . . ?
N22 C213 C218 119.3(7) . . ?
C214 C213 C218 120.4(7) . . ?
C215 C214 C213 120.0(8) . . ?
C214 C215 C216 120.4(8) . . ?
C217 C216 C215 121.0(8) . . ?
C216 C217 C218 120.0(8) . . ?
N23 C218 C213 122.4(7) . . ?
N23 C218 C217 119.3(7) . . ?
C213 C218 C217 118.2(7) . . ?
N24 C219 C224 121.4(7) . . ?
N24 C219 C220 119.6(7) . . ?
C224 C219 C220 119.0(8) . . ?
C221 C220 C219 119.8(9) . . ?
C220 C221 C222 121.5(8) . . ?
C223 C222 C221 119.9(8) . . ?
C222 C223 C224 120.2(8) . . ?
N25 C224 C219 120.5(7) . . ?
N25 C224 C223 120.0(7) . . ?
C219 C224 C223 119.5(7) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1S 121.5(3) . . ?
C6S C1S Cl1S 118.5(3) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2S 122.0(3) . . ?
C3S C2S Cl2S 118.0(3) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3S 121.4(3) . . ?
C16S C11S Cl3S 118.6(3) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4S 121.4(3) . . ?
C13S C12S Cl4S 118.6(3) . . ?
C12S C13S C14S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?

_refine_diff_density_max         2.142
_refine_diff_density_min         -2.891
_refine_diff_density_rms         0.398

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATNA-2CoI2-CryptK-3DCB
_database_code_depnum_ccdc_archive 'CCDC 2370268'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaazatriphenylene radical anion with two cobalt (II) iodides with cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H12 N6 Co2 I4, C18 H36 N2 O6 K, 2.75(C6 H4 Cl2)'
_chemical_formula_sum            'C58.50 H59 Cl5.50 Co2 I4 K N8 O6'
_chemical_formula_weight         1829.67

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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                   14.0660(6)
_cell_length_b                   14.2841(6)
_cell_length_c                   18.4462(8)
_cell_angle_alpha                102.279(4)
_cell_angle_beta                 109.739(4)
_cell_angle_gamma                95.300(3)
_cell_volume                     3353.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17537
_cell_measurement_theta_min      2.4900
_cell_measurement_theta_max      29.3090

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_F_000             1785
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    2.670
_shelx_estimated_absorpt_T_min   0.548
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_T_min  0.86326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            32536
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         29.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15764
_reflns_number_gt                13852
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx

_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)+(0.0363P)²+11.3702P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15764
_refine_ls_number_parameters     912
_refine_ls_number_restraints     715
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.21979(3) 0.81281(3) 0.20017(3) 0.01845(10) Uani 1 1 d . U . . .
Co2 Co 0.72754(3) 0.81794(3) 0.29783(3) 0.01658(9) Uani 1 1 d . U . . .
I1 I 0.09793(2) 0.65073(2) 0.15170(2) 0.02800(6) Uani 1 1 d . U . . .
I2 I 0.14301(2) 0.94782(2) 0.14475(2) 0.03410(7) Uani 1 1 d . U . . .
I3 I 0.81728(2) 0.67548(2) 0.27158(2) 0.02598(6) Uani 1 1 d . U . . .
I4 I 0.81601(2) 0.97329(2) 0.28425(2) 0.02381(6) Uani 1 1 d . U . . .
N11 N 0.2864(2) 0.8471(2) 0.32173(17) 0.0183(5) Uani 1 1 d . U . . .
N12 N 0.3628(2) 0.8074(2) 0.20749(17) 0.0185(5) Uani 1 1 d . U . . .
N13 N 0.5772(2) 0.8070(2) 0.24896(17) 0.0180(5) Uani 1 1 d . U . . .
N14 N 0.6979(2) 0.8390(2) 0.40078(17) 0.0186(5) Uani 1 1 d . U . . .
N15 N 0.6224(2) 0.8886(2) 0.52556(17) 0.0192(5) Uani 1 1 d . U . . .
N16 N 0.4115(2) 0.8878(2) 0.48512(17) 0.0188(5) Uani 1 1 d . U . . .
C101 C 0.3876(2) 0.8498(2) 0.3461(2) 0.0164(5) Uani 1 1 d . U . . .
C102 C 0.4293(2) 0.8284(2) 0.2841(2) 0.0167(5) Uani 1 1 d . U . . .
C103 C 0.5336(2) 0.8275(2) 0.3042(2) 0.0161(5) Uani 1 1 d . U . . .
C104 C 0.5994(2) 0.8457(2) 0.3867(2) 0.0167(5) Uani 1 1 d . U . . .
C105 C 0.5611(3) 0.8686(2) 0.4494(2) 0.0171(6) Uani 1 1 d . U . . .
C106 C 0.4507(3) 0.8701(2) 0.4288(2) 0.0167(6) Uani 1 1 d . U . . .
C107 C 0.3087(3) 0.8850(3) 0.4610(2) 0.0195(6) Uani 1 1 d . U . . .
C108 C 0.2438(3) 0.8634(2) 0.3785(2) 0.0183(6) Uani 1 1 d . U . . .
C109 C 0.4051(3) 0.7867(2) 0.1494(2) 0.0176(6) Uani 1 1 d . U . . .
C110 C 0.5124(2) 0.7882(2) 0.1703(2) 0.0160(5) Uani 1 1 d . U . . .
C111 C 0.7614(3) 0.8542(3) 0.4788(2) 0.0200(6) Uani 1 1 d . U . . .
C112 C 0.7230(3) 0.8818(3) 0.5408(2) 0.0197(6) Uani 1 1 d . U . . .
C113 C 0.2624(3) 0.9042(3) 0.5188(2) 0.0234(7) Uani 1 1 d . U . . .
H113 H 0.3033 0.9177 0.5739 0.028 Uiso 1 1 calc R U . . .
C114 C 0.1593(3) 0.9035(3) 0.4953(2) 0.0275(8) Uani 1 1 d . U . . .
H114 H 0.1295 0.9185 0.5346 0.033 Uiso 1 1 calc R U . . .
C115 C 0.0960(3) 0.8811(3) 0.4140(2) 0.0279(8) Uani 1 1 d . U . . .
H115 H 0.0243 0.8799 0.3993 0.033 Uiso 1 1 calc R U . . .
C116 C 0.1370(3) 0.8610(3) 0.3559(2) 0.0234(7) Uani 1 1 d . U . . .
H116 H 0.0941 0.8455 0.3011 0.028 Uiso 1 1 calc R U . . .
C117 C 0.3412(3) 0.7653(3) 0.0691(2) 0.0204(6) Uani 1 1 d . U . . .
H117 H 0.2694 0.7632 0.0549 0.024 Uiso 1 1 calc R U . . .
C118 C 0.3822(3) 0.7472(3) 0.0100(2) 0.0220(7) Uani 1 1 d . U . . .
H118 H 0.3385 0.7322 -0.0446 0.026 Uiso 1 1 calc R U . . .
C119 C 0.4878(3) 0.7510(3) 0.0307(2) 0.0212(6) Uani 1 1 d . U . . .
H119 H 0.5155 0.7395 -0.0101 0.025 Uiso 1 1 calc R U . . .
C120 C 0.5524(3) 0.7711(2) 0.1092(2) 0.0192(6) Uani 1 1 d . U . . .
H120 H 0.6241 0.7734 0.1222 0.023 Uiso 1 1 calc R U . . .
C121 C 0.8644(3) 0.8422(3) 0.4977(2) 0.0248(7) Uani 1 1 d . U . . .
H121 H 0.8897 0.8214 0.4564 0.030 Uiso 1 1 calc R U . . .
C122 C 0.9280(3) 0.8605(3) 0.5758(2) 0.0273(8) Uani 1 1 d . U . . .
H122 H 0.9971 0.8511 0.5885 0.033 Uiso 1 1 calc R U . . .
C123 C 0.8918(3) 0.8934(3) 0.6378(2) 0.0283(8) Uani 1 1 d . U . . .
H123 H 0.9374 0.9081 0.6918 0.034 Uiso 1 1 calc R U . . .
C124 C 0.7916(3) 0.9042(3) 0.6207(2) 0.0243(7) Uani 1 1 d . U . . .
H124 H 0.7682 0.9268 0.6628 0.029 Uiso 1 1 calc R U . . .
K2 K 0.62098(7) 0.73424(6) -0.13034(5) 0.02555(16) Uani 1 1 d . U . . .
N21 N 0.4813(3) 0.8557(3) -0.2170(2) 0.0354(6) Uani 1 1 d . U . . .
N22 N 0.7530(2) 0.6123(2) -0.04080(19) 0.0247(5) Uani 1 1 d . U . . .
O21 O 0.6191(3) 0.7528(3) -0.2799(2) 0.0505(7) Uani 1 1 d . U . . .
O22 O 0.7734(3) 0.6733(3) -0.1780(2) 0.0476(7) Uani 1 1 d . U . . .
O23 O 0.6378(2) 0.9291(2) -0.05743(18) 0.0342(6) Uani 1 1 d . U . . .
O24 O 0.7468(2) 0.81280(19) 0.03490(17) 0.0276(5) Uani 1 1 d . U . . .
O25 O 0.4012(2) 0.6755(2) -0.18389(18) 0.0329(6) Uani 1 1 d . U . . .
O26 O 0.5331(2) 0.55068(19) -0.12332(17) 0.0283(5) Uani 1 1 d . U . . .
C201 C 0.4843(4) 0.8442(4) -0.2970(3) 0.0429(8) Uani 1 1 d . U . . .
H20A H 0.4597 0.8998 -0.3173 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4365 0.7841 -0.3331 0.051 Uiso 1 1 calc R U . . .
C202 C 0.5886(4) 0.8388(4) -0.2997(3) 0.0447(10) Uani 1 1 d . U . . .
H20C H 0.5873 0.8382 -0.3537 0.054 Uiso 1 1 calc R U . . .
H20D H 0.6383 0.8965 -0.2613 0.054 Uiso 1 1 calc R U . . .
C23A C 0.7197(6) 0.7489(5) -0.2840(4) 0.0452(14) Uani 0.809(10) 1 d . U P A 1
H20E H 0.7694 0.8071 -0.2463 0.054 Uiso 0.809(10) 1 calc R U P A 1
H20F H 0.7169 0.7478 -0.3386 0.054 Uiso 0.809(10) 1 calc R U P A 1
C24A C 0.7527(6) 0.6584(4) -0.2628(4) 0.0462(15) Uani 0.809(10) 1 d . U P A 1
H20G H 0.6977 0.6012 -0.2940 0.055 Uiso 0.809(10) 1 calc R U P A 1
H20H H 0.8152 0.6471 -0.2742 0.055 Uiso 0.809(10) 1 calc R U P A 1
C23B C 0.6881(18) 0.6891(19) -0.2996(14) 0.032(6) Uiso 0.191(10) 1 d . . P A 2
H23A H 0.6940 0.6905 -0.3513 0.038 Uiso 0.191(10) 1 calc R U P A 2
H23B H 0.6675 0.6210 -0.2993 0.038 Uiso 0.191(10) 1 calc R U P A 2
C24B C 0.7860(17) 0.7408(16) -0.2289(14) 0.031(6) Uiso 0.191(10) 1 d . . P A 2
H24A H 0.8487 0.7375 -0.2417 0.038 Uiso 0.191(10) 1 calc R U P A 2
H24B H 0.7832 0.8092 -0.2055 0.038 Uiso 0.191(10) 1 calc R U P A 2
C205 C 0.8116(4) 0.5923(4) -0.1552(3) 0.0391(9) Uani 1 1 d . U . . .
H20I H 0.8723 0.5828 -0.1699 0.047 Uiso 1 1 calc R U . . .
H20J H 0.7585 0.5330 -0.1832 0.047 Uiso 1 1 calc R U . . .
C206 C 0.8411(3) 0.6097(3) -0.0668(2) 0.0288(7) Uani 1 1 d . U . . .
H20K H 0.8774 0.5575 -0.0495 0.035 Uiso 1 1 calc R U . . .
H20L H 0.8894 0.6723 -0.0400 0.035 Uiso 1 1 calc R U . . .
C207 C 0.5177(4) 0.9582(3) -0.1719(3) 0.0419(9) Uani 1 1 d . U . . .
H20M H 0.4623 0.9956 -0.1899 0.050 Uiso 1 1 calc R U . . .
H20N H 0.5767 0.9846 -0.1839 0.050 Uiso 1 1 calc R U . . .
C208 C 0.5498(4) 0.9724(3) -0.0837(3) 0.0398(9) Uani 1 1 d . U . . .
H20O H 0.5661 1.0428 -0.0565 0.048 Uiso 1 1 calc R U . . .
H20P H 0.4935 0.9417 -0.0711 0.048 Uiso 1 1 calc R U . . .
C209 C 0.6934(4) 0.9642(3) 0.0264(3) 0.0352(8) Uani 1 1 d . U . . .
H20Q H 0.6485 0.9507 0.0556 0.042 Uiso 1 1 calc R U . . .
H20R H 0.7169 1.0354 0.0405 0.042 Uiso 1 1 calc R U . . .
C210 C 0.7838(3) 0.9144(3) 0.0491(3) 0.0310(8) Uani 1 1 d . U . . .
H21A H 0.8261 0.9236 0.0170 0.037 Uiso 1 1 calc R U . . .
H21B H 0.8269 0.9424 0.1062 0.037 Uiso 1 1 calc R U . . .
C211 C 0.8290(3) 0.7651(3) 0.0695(2) 0.0283(7) Uani 1 1 d . U . . .
H21C H 0.8561 0.7899 0.1284 0.034 Uiso 1 1 calc R U . . .
H21D H 0.8854 0.7784 0.0504 0.034 Uiso 1 1 calc R U . . .
C212 C 0.7892(3) 0.6572(3) 0.0460(2) 0.0270(7) Uani 1 1 d . U . . .
H21E H 0.8445 0.6248 0.0736 0.032 Uiso 1 1 calc R U . . .
H21F H 0.7319 0.6455 0.0645 0.032 Uiso 1 1 calc R U . . .
C213 C 0.3754(4) 0.8233(4) -0.2225(4) 0.0463(11) Uani 1 1 d . U . . .
H21G H 0.3273 0.8511 -0.2617 0.056 Uiso 1 1 calc R U . . .
H21H H 0.3702 0.8494 -0.1700 0.056 Uiso 1 1 calc R U . . .
C214 C 0.3434(4) 0.7148(4) -0.2467(3) 0.0496(13) Uani 1 1 d . U . . .
H21I H 0.2692 0.6977 -0.2576 0.060 Uiso 1 1 calc R U . . .
H21J H 0.3556 0.6870 -0.2960 0.060 Uiso 1 1 calc R U . . .
C215 C 0.3713(4) 0.5722(3) -0.2068(3) 0.0373(9) Uani 1 1 d . U . . .
H21K H 0.3884 0.5440 -0.2538 0.045 Uiso 1 1 calc R U . . .
H21L H 0.2962 0.5546 -0.2216 0.045 Uiso 1 1 calc R U . . .
C216 C 0.4262(3) 0.5322(3) -0.1391(3) 0.0297(8) Uani 1 1 d . U . . .
H21M H 0.4126 0.5634 -0.0912 0.036 Uiso 1 1 calc R U . . .
H21N H 0.4013 0.4613 -0.1527 0.036 Uiso 1 1 calc R U . . .
C217 C 0.5888(3) 0.5110(3) -0.0610(3) 0.0294(8) Uani 1 1 d . U . . .
H21O H 0.5557 0.4431 -0.0703 0.035 Uiso 1 1 calc R U . . .
H21P H 0.5894 0.5494 -0.0094 0.035 Uiso 1 1 calc R U . . .
C218 C 0.6972(3) 0.5134(3) -0.0587(3) 0.0318(8) Uani 1 1 d . U . . .
H21Q H 0.7347 0.4814 -0.0177 0.038 Uiso 1 1 calc R U . . .
H21R H 0.6953 0.4756 -0.1109 0.038 Uiso 1 1 calc R U . . .
Cl3A Cl 0.3781(2) 0.39048(19) 0.53957(17) 0.1001(10) Uani 0.753(4) 1 d D U P B
1
Cl4A Cl 0.5383(2) 0.41480(13) 0.71308(11) 0.0708(8) Uani 0.753(4) 1 d D U P B 1
C31A C 0.5055(2) 0.3822(4) 0.55501(13) 0.0727(14) Uani 0.753(4) 1 d DG U P B 1
C32A C 0.5750(2) 0.3887(4) 0.63102(14) 0.0641(12) Uani 0.753(4) 1 d DG U P B 1
C33A C 0.6762(2) 0.3795(4) 0.64241(19) 0.0680(15) Uani 0.753(4) 1 d DG U P B 1
H33A H 0.7237 0.3840 0.6944 0.082 Uiso 0.753(4) 1 calc R U P B 1
C34A C 0.7079(3) 0.3637(5) 0.5778(2) 0.0783(18) Uani 0.753(4) 1 d DG U P B 1
H34A H 0.7770 0.3574 0.5856 0.094 Uiso 0.753(4) 1 calc R U P B 1
C35A C 0.6383(4) 0.3571(5) 0.5018(2) 0.094(2) Uani 0.753(4) 1 d DG U P B 1
H35A H 0.6599 0.3463 0.4576 0.113 Uiso 0.753(4) 1 calc R U P B 1
C36A C 0.5371(3) 0.3664(4) 0.49040(15) 0.0793(17) Uani 0.753(4) 1 d DG U P B 1
H36A H 0.4896 0.3619 0.4384 0.095 Uiso 0.753(4) 1 calc R U P B 1
Cl3B Cl 0.6550(7) 0.3883(7) 0.6847(4) 0.134(5) Uani 0.247(4) 1 d D . P B 2
Cl4B Cl 0.6271(7) 0.3610(8) 0.5041(5) 0.108(3) Uani 0.247(4) 1 d D U P B 2
C31B C 0.5361(7) 0.3870(17) 0.6139(4) 0.063(3) Uiso 0.247(4) 1 d DG U P B 2
C32B C 0.5237(7) 0.3741(18) 0.5341(4) 0.070(3) Uiso 0.247(4) 1 d DG U P B 2
C33B C 0.4281(7) 0.3729(15) 0.4779(5) 0.077(8) Uiso 0.247(4) 1 d DG . P B 2
H33B H 0.4196 0.3641 0.4234 0.092 Uiso 0.247(4) 1 calc R U P B 2
C34B C 0.3448(6) 0.3847(11) 0.5013(6) 0.033(4) Uiso 0.247(4) 1 d DG U P B 2
H34B H 0.2795 0.3839 0.4629 0.040 Uiso 0.247(4) 1 calc R U P B 2
C35B C 0.3573(6) 0.3976(10) 0.5810(7) 0.027(3) Uiso 0.247(4) 1 d DG . P B 2
H35B H 0.3004 0.4056 0.5971 0.032 Uiso 0.247(4) 1 calc R U P B 2
C36B C 0.4529(7) 0.3987(14) 0.6373(5) 0.076(8) Uiso 0.247(4) 1 d DG . P B 2
H36B H 0.4614 0.4076 0.6918 0.091 Uiso 0.247(4) 1 calc R U P B 2
Cl5A Cl 0.1697(3) 0.4700(3) 0.5811(2) 0.0661(12) Uani 0.5 1 d D U P C 1
Cl6A Cl 0.1210(3) 0.6818(2) 0.57804(14) 0.0667(10) Uani 0.5 1 d D U P C 1
C41A C 0.1308(5) 0.5049(2) 0.49239(19) 0.0364(15) Uani 0.5 1 d DG U P C 1
C42A C 0.1069(5) 0.5969(3) 0.49084(17) 0.0382(18) Uani 0.5 1 d DG U P C 1
C43A C 0.0732(6) 0.6226(3) 0.4190(2) 0.049(2) Uani 0.5 1 d DG U P C 1
H43A H 0.0569 0.6855 0.4179 0.059 Uiso 0.5 1 calc R U P C 1
C44A C 0.0634(7) 0.5563(4) 0.34862(17) 0.065(3) Uani 0.5 1 d DG U P C 1
H44A H 0.0404 0.5738 0.2995 0.078 Uiso 0.5 1 calc R U P C 1
C45A C 0.0873(6) 0.4643(4) 0.3502(2) 0.064(3) Uani 0.5 1 d DG U P C 1
H45A H 0.0807 0.4189 0.3021 0.076 Uiso 0.5 1 calc R U P C 1
C46A C 0.1210(5) 0.4386(3) 0.4221(2) 0.050(2) Uani 0.5 1 d DG U P C 1
H46A H 0.1373 0.3757 0.4231 0.060 Uiso 0.5 1 calc R U P C 1
Cl5B Cl 0.1775(7) 0.5108(8) 0.5879(7) 0.091(3) Uani 0.25 1 d D U P D -2
Cl6B Cl 0.0798(8) 0.6754(6) 0.5133(9) 0.145(5) Uani 0.25 1 d D U P D -2
C41B C 0.0471(7) 0.4928(8) 0.5322(12) 0.073(5) Uani 0.25 1 d DG U P D -2
C42B C 0.0040(7) 0.5657(9) 0.5004(13) 0.097(6) Uani 0.25 1 d DG U P D -2
C43B C -0.1012(7) 0.5515(11) 0.4584(14) 0.114(6) Uani 0.25 1 d DG U P D -2
H43B H -0.1307 0.6013 0.4367 0.136 Uiso 0.25 1 calc R U P D -2
C44B C -0.1631(7) 0.4644(12) 0.4482(14) 0.106(6) Uani 0.25 1 d DG U P D -2
H44B H -0.2350 0.4547 0.4195 0.127 Uiso 0.25 1 calc R U P D -2
C45B C -0.1200(8) 0.3915(10) 0.4800(13) 0.083(5) Uani 0.25 1 d DG U P D -2
H45B H -0.1623 0.3320 0.4730 0.100 Uiso 0.25 1 calc R U P D -2
C46B C -0.0148(9) 0.4057(8) 0.5220(11) 0.079(5) Uani 0.25 1 d DG U P D -2
H46B H 0.0147 0.3559 0.5437 0.094 Uiso 0.25 1 calc R U P D -2
Cl7A Cl 0.0996(2) 0.79103(17) 0.75532(14) 0.0608(8) Uani 0.630(3) 1 d D U P E 1
Cl8A Cl 0.03157(16) 0.87249(13) 0.89965(17) 0.0453(6) Uani 0.630(3) 1 d D U P E
1
C51A C 0.0955(4) 0.7225(2) 0.8216(2) 0.0318(13) Uani 0.630(3) 1 d DG U P E 1
C52A C 0.0709(4) 0.7606(2) 0.8876(2) 0.0263(11) Uani 0.630(3) 1 d DG U P E 1
C53A C 0.0705(5) 0.7058(3) 0.9414(2) 0.0258(11) Uani 0.630(3) 1 d DG U P E 1
H53A H 0.0538 0.7318 0.9865 0.031 Uiso 0.630(3) 1 calc R U P E 1
C54A C 0.0946(6) 0.6129(3) 0.9293(3) 0.0294(12) Uani 0.630(3) 1 d DG U P E 1
H54A H 0.0944 0.5755 0.9661 0.035 Uiso 0.630(3) 1 calc R U P E 1
C55A C 0.1192(6) 0.5749(3) 0.8633(3) 0.0350(16) Uani 0.630(3) 1 d DG U P E 1
H55A H 0.1356 0.5114 0.8551 0.042 Uiso 0.630(3) 1 calc R U P E 1
C56A C 0.1196(4) 0.6296(2) 0.8095(2) 0.0380(15) Uani 0.630(3) 1 d DG U P E 1
H56A H 0.1363 0.6036 0.7644 0.046 Uiso 0.630(3) 1 calc R U P E 1
Cl7B Cl 0.0219(3) 0.7108(3) 0.69090(19) 0.0562(12) Uani 0.370(3) 1 d D U P E 2
Cl8B Cl 0.0256(3) 0.8561(2) 0.8479(3) 0.0454(10) Uani 0.370(3) 1 d D U P E 2
C51B C 0.0536(6) 0.6772(3) 0.7800(2) 0.031(2) Uani 0.370(3) 1 d DG U P E 2
C52B C 0.0566(6) 0.7415(3) 0.8492(2) 0.0288(19) Uani 0.370(3) 1 d DG U P E 2
C53B C 0.0819(8) 0.7134(4) 0.9200(2) 0.0244(16) Uani 0.370(3) 1 d DG U P E 2
H53B H 0.0840 0.7574 0.9673 0.029 Uiso 0.370(3) 1 calc R U P E 2
C54B C 0.1043(11) 0.6209(5) 0.9217(3) 0.0271(16) Uani 0.370(3) 1 d DG U P E 2
H54B H 0.1217 0.6017 0.9702 0.033 Uiso 0.370(3) 1 calc R U P E 2
C55B C 0.1014(10) 0.5566(4) 0.8526(4) 0.033(2) Uani 0.370(3) 1 d DG U P E 2
H55B H 0.1167 0.4934 0.8537 0.039 Uiso 0.370(3) 1 calc R U P E 2
C56B C 0.0760(7) 0.5847(3) 0.7817(3) 0.0300(19) Uani 0.370(3) 1 d DG U P E 2
H56B H 0.0740 0.5407 0.7344 0.036 Uiso 0.370(3) 1 calc R U P E 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 N12 1.979(3) . ?
Co1 N11 2.043(3) . ?
Co1 I2 2.5315(6) . ?
Co1 I1 2.5394(5) . ?
Co2 N13 1.975(3) . ?
Co2 N14 2.046(3) . ?
Co2 I3 2.5371(5) . ?
Co2 I4 2.5441(5) . ?
N11 C101 1.334(4) . ?
N11 C108 1.361(4) . ?
N12 C102 1.355(4) . ?
N12 C109 1.385(4) . ?
N13 C103 1.351(4) . ?
N13 C110 1.380(4) . ?
N14 C104 1.338(4) . ?
N14 C111 1.370(4) . ?
N15 C105 1.328(4) . ?
N15 C112 1.364(4) . ?
N16 C106 1.322(4) . ?
N16 C107 1.354(4) . ?
C101 C106 1.432(5) . ?
C101 C102 1.444(5) . ?
C102 C103 1.389(4) . ?
C103 C104 1.441(5) . ?
C104 C105 1.423(5) . ?
C105 C106 1.473(5) . ?
C107 C113 1.419(5) . ?
C107 C108 1.433(5) . ?
C108 C116 1.412(5) . ?
C109 C117 1.398(5) . ?
C109 C110 1.423(5) . ?
C110 C120 1.409(5) . ?
C111 C121 1.408(5) . ?
C111 C112 1.421(5) . ?
C112 C124 1.410(5) . ?
C113 C114 1.365(5) . ?
C114 C115 1.409(6) . ?
C115 C116 1.372(5) . ?
C117 C118 1.386(5) . ?
C118 C119 1.396(5) . ?
C119 C120 1.376(5) . ?
C121 C122 1.367(5) . ?
C122 C123 1.412(6) . ?
C123 C124 1.367(5) . ?
K2 O22 2.725(3) . ?
K2 O23 2.772(3) . ?
K2 O21 2.818(3) . ?
K2 O26 2.841(3) . ?
K2 O24 2.866(3) . ?
K2 O25 2.888(3) . ?
K2 N22 2.993(3) . ?
K2 N21 3.018(4) . ?
K2 C24B 3.40(2) . ?
K2 C23B 3.51(2) . ?
N21 C201 1.466(6) . ?
N21 C207 1.468(6) . ?
N21 C213 1.480(6) . ?
N22 C218 1.464(5) . ?
N22 C206 1.472(5) . ?
N22 C212 1.478(5) . ?
O21 C202 1.417(6) . ?
O21 C23A 1.449(8) . ?
O21 C23B 1.47(2) . ?
O22 C205 1.404(6) . ?
O22 C24A 1.453(7) . ?
O22 C24B 1.52(2) . ?
O23 C208 1.419(5) . ?
O23 C209 1.426(5) . ?
O24 C211 1.429(5) . ?
O24 C210 1.432(5) . ?
O25 C215 1.425(5) . ?
O25 C214 1.430(5) . ?
O26 C217 1.417(5) . ?
O26 C216 1.420(5) . ?
C201 C202 1.493(7) . ?
C23A C24A 1.499(9) . ?
C23B C24B 1.53(3) . ?
C205 C206 1.499(6) . ?
C207 C208 1.496(7) . ?
C209 C210 1.494(6) . ?
C211 C212 1.506(5) . ?
C213 C214 1.498(7) . ?
C215 C216 1.488(6) . ?
C217 C218 1.507(6) . ?
Cl3A C31A 1.7358(19) . ?
Cl4A C32A 1.7377(18) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
Cl3B C31B 1.736(2) . ?
Cl4B C32B 1.735(2) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
Cl5A C41A 1.736(2) . ?
Cl6A C42A 1.734(2) . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C45A C46A 1.3900 . ?
Cl5B C41B 1.735(2) . ?
Cl6B C42B 1.735(2) . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
Cl7A C51A 1.7335(19) . ?
Cl8A C52A 1.7344(19) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
Cl7B C51B 1.735(2) . ?
Cl8B C52B 1.735(2) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C53B C54B 1.3900 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?

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
N12 Co1 N11 82.60(12) . . ?
N12 Co1 I2 115.44(9) . . ?
N11 Co1 I2 114.54(8) . . ?
N12 Co1 I1 116.40(9) . . ?
N11 Co1 I1 108.99(8) . . ?
I2 Co1 I1 114.639(19) . . ?
N13 Co2 N14 82.53(12) . . ?
N13 Co2 I3 122.10(9) . . ?
N14 Co2 I3 115.02(9) . . ?
N13 Co2 I4 109.57(9) . . ?
N14 Co2 I4 112.49(8) . . ?
I3 Co2 I4 111.995(19) . . ?
C101 N11 C108 117.7(3) . . ?
C101 N11 Co1 111.6(2) . . ?
C108 N11 Co1 130.6(2) . . ?
C102 N12 C109 116.0(3) . . ?
C102 N12 Co1 112.2(2) . . ?
C109 N12 Co1 131.8(2) . . ?
C103 N13 C110 116.3(3) . . ?
C103 N13 FE2 112.3(2) . . ?
C110 N13 FE2 131.3(2) . . ?
C104 N14 C111 117.1(3) . . ?
C104 N14 FE2 111.1(2) . . ?
C111 N14 FE2 131.5(2) . . ?
C105 N15 C112 116.7(3) . . ?
C106 N16 C107 117.0(3) . . ?
N11 C101 C106 121.9(3) . . ?
N11 C101 C102 116.1(3) . . ?
C106 C101 C102 121.9(3) . . ?
N12 C102 C103 122.7(3) . . ?
N12 C102 C101 117.4(3) . . ?
C103 C102 C101 119.9(3) . . ?
N13 C103 C102 122.7(3) . . ?
N13 C103 C104 117.4(3) . . ?
C102 C103 C104 119.9(3) . . ?
N14 C104 C105 122.1(3) . . ?
N14 C104 C103 116.1(3) . . ?
C105 C104 C103 121.8(3) . . ?
N15 C105 C104 121.7(3) . . ?
N15 C105 C106 119.5(3) . . ?
C104 C105 C106 118.8(3) . . ?
N16 C106 C101 121.5(3) . . ?
N16 C106 C105 120.7(3) . . ?
C101 C106 C105 117.7(3) . . ?
N16 C107 C113 119.5(3) . . ?
N16 C107 C108 122.5(3) . . ?
C113 C107 C108 118.0(3) . . ?
N11 C108 C116 120.0(3) . . ?
N11 C108 C107 119.4(3) . . ?
C116 C108 C107 120.6(3) . . ?
N12 C109 C117 119.2(3) . . ?
N12 C109 C110 121.1(3) . . ?
C117 C109 C110 119.7(3) . . ?
N13 C110 C120 119.9(3) . . ?
N13 C110 C109 121.1(3) . . ?
C120 C110 C109 119.0(3) . . ?
N14 C111 C121 120.2(3) . . ?
N14 C111 C112 119.9(3) . . ?
C121 C111 C112 119.8(3) . . ?
N15 C112 C124 118.9(3) . . ?
N15 C112 C111 122.2(3) . . ?
C124 C112 C111 118.8(3) . . ?
C114 C113 C107 120.1(3) . . ?
C113 C114 C115 121.4(4) . . ?
C116 C115 C114 120.6(3) . . ?
C115 C116 C108 119.2(3) . . ?
C118 C117 C109 120.3(3) . . ?
C117 C118 C119 119.9(3) . . ?
C120 C119 C118 121.1(3) . . ?
C119 C120 C110 120.0(3) . . ?
C122 C121 C111 119.8(4) . . ?
C121 C122 C123 120.6(4) . . ?
C124 C123 C122 120.5(4) . . ?
C123 C124 C112 120.2(4) . . ?
O22 K2 O23 119.92(11) . . ?
O22 K2 O21 61.95(11) . . ?
O23 K2 O21 98.74(10) . . ?
O22 K2 O26 97.34(10) . . ?
O23 K2 O26 137.61(9) . . ?
O21 K2 O26 117.45(10) . . ?
O22 K2 O24 96.26(10) . . ?
O23 K2 O24 59.87(8) . . ?
O21 K2 O24 138.35(10) . . ?
O26 K2 O24 99.29(8) . . ?
O22 K2 O25 135.93(11) . . ?
O23 K2 O25 99.16(9) . . ?
O21 K2 O25 94.70(10) . . ?
O26 K2 O25 58.85(8) . . ?
O24 K2 O25 122.21(9) . . ?
O22 K2 N22 61.62(9) . . ?
O23 K2 N22 119.48(9) . . ?
O21 K2 N22 122.14(10) . . ?
O26 K2 N22 59.52(8) . . ?
O24 K2 N22 59.97(8) . . ?
O25 K2 N22 117.48(8) . . ?
O22 K2 N21 120.86(11) . . ?
O23 K2 N21 60.25(10) . . ?
O21 K2 N21 60.14(11) . . ?
O26 K2 N21 118.73(9) . . ?
O24 K2 N21 119.40(10) . . ?
O25 K2 N21 60.48(9) . . ?
N22 K2 N21 177.44(10) . . ?
O22 K2 C24B 25.8(4) . . ?
O23 K2 C24B 102.8(4) . . ?
O21 K2 C24B 41.1(4) . . ?
O26 K2 C24B 118.8(4) . . ?
O24 K2 C24B 104.9(4) . . ?
O25 K2 C24B 132.8(4) . . ?
N22 K2 C24B 86.4(4) . . ?
N21 K2 C24B 96.1(4) . . ?
O22 K2 C23B 39.4(4) . . ?
O23 K2 C23B 115.3(4) . . ?
O21 K2 C23B 23.9(4) . . ?
O26 K2 C23B 106.3(4) . . ?
O24 K2 C23B 130.3(4) . . ?
O25 K2 C23B 107.5(4) . . ?
N22 K2 C23B 98.3(4) . . ?
N21 K2 C23B 84.0(4) . . ?
C24B K2 C23B 25.5(5) . . ?
C201 N21 C207 109.3(3) . . ?
C201 N21 C213 110.1(4) . . ?
C207 N21 C213 110.3(4) . . ?
C201 N21 K2 109.6(3) . . ?
C207 N21 K2 108.5(3) . . ?
C213 N21 K2 109.0(2) . . ?
C218 N22 C206 110.1(3) . . ?
C218 N22 C212 109.3(3) . . ?
C206 N22 C212 109.9(3) . . ?
C218 N22 K2 111.3(2) . . ?
C206 N22 K2 106.1(2) . . ?
C212 N22 K2 110.1(2) . . ?
C202 O21 C23A 107.9(4) . . ?
C202 O21 C23B 134.3(10) . . ?
C202 O21 K2 115.1(3) . . ?
C23A O21 K2 110.3(3) . . ?
C23B O21 K2 105.3(10) . . ?
C205 O22 C24A 107.9(4) . . ?
C205 O22 C24B 139.3(9) . . ?
C205 O22 K2 117.7(2) . . ?
C24A O22 K2 114.9(3) . . ?
C24B O22 K2 102.9(9) . . ?
C208 O23 C209 112.5(3) . . ?
C208 O23 K2 117.1(2) . . ?
C209 O23 K2 118.8(2) . . ?
C211 O24 C210 110.4(3) . . ?
C211 O24 K2 118.2(2) . . ?
C210 O24 K2 109.4(2) . . ?
C215 O25 C214 109.5(3) . . ?
C215 O25 K2 111.9(2) . . ?
C214 O25 K2 114.5(2) . . ?
C217 O26 C216 111.4(3) . . ?
C217 O26 K2 118.1(2) . . ?
C216 O26 K2 118.2(2) . . ?
N21 C201 C202 113.6(4) . . ?
O21 C202 C201 109.2(4) . . ?
O21 C23A C24A 108.2(5) . . ?
O22 C24A C23A 106.7(5) . . ?
O21 C23B C24B 97.4(17) . . ?
O21 C23B K2 50.8(8) . . ?
C24B C23B K2 73.4(12) . . ?
O22 C24B C23B 94.0(16) . . ?
O22 C24B K2 51.3(7) . . ?
C23B C24B K2 81.1(12) . . ?
O22 C205 C206 108.8(4) . . ?
N22 C206 C205 113.6(3) . . ?
N21 C207 C208 113.0(4) . . ?
O23 C208 C207 108.2(4) . . ?
O23 C209 C210 109.1(3) . . ?
O24 C210 C209 108.3(3) . . ?
O24 C211 C212 108.8(3) . . ?
N22 C212 C211 113.9(3) . . ?
N21 C213 C214 113.4(4) . . ?
O25 C214 C213 109.3(4) . . ?
O25 C215 C216 109.2(3) . . ?
O26 C216 C215 109.1(3) . . ?
O26 C217 C218 109.0(3) . . ?
N22 C218 C217 113.0(3) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A Cl3A 120.46(7) . . ?
C36A C31A Cl3A 119.52(7) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A Cl4A 119.40(7) . . ?
C31A C32A Cl4A 120.51(7) . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B Cl3B 120.45(15) . . ?
C36B C31B Cl3B 119.55(15) . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B Cl4B 119.40(15) . . ?
C31B C32B Cl4B 120.59(15) . . ?
C32B C33B C34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A Cl5A 120.83(14) . . ?
C46A C41A Cl5A 119.15(14) . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A Cl6A 120.85(14) . . ?
C43A C42A Cl6A 119.14(14) . . ?
C42A C43A C44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B Cl5B 120.67(16) . . ?
C46B C41B Cl5B 119.28(16) . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B Cl6B 119.27(15) . . ?
C41B C42B Cl6B 120.72(16) . . ?
C42B C43B C44B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A Cl7A 120.58(13) . . ?
C56A C51A Cl7A 119.40(13) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A Cl8A 119.29(13) . . ?
C51A C52A Cl8A 120.54(13) . . ?
C52A C53A C54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B Cl7B 120.71(14) . . ?
C56B C51B Cl7B 119.29(14) . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B Cl8B 119.17(14) . . ?
C51B C52B Cl8B 120.81(14) . . ?
C54B C53B C52B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C55B C56B C51B 120.0 . . ?

_refine_diff_density_max         2.307
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATNA-3FeCl2-crypt
_database_code_depnum_ccdc_archive 'CCDC 2370272'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_reflns_odcompleteness_completeness 92.08
_diffrn_orient_matrix_UB_33      -0.0092550000
_diffrn_orient_matrix_UB_32      0.0229334000
_diffrn_orient_matrix_UB_31      -0.0332095000
_diffrn_orient_matrix_UB_23      -0.0052784000
_diffrn_orient_matrix_UB_22      -0.0500903000
_diffrn_orient_matrix_UB_21      -0.0466941000
_diffrn_orient_matrix_UB_13      -0.0440346000
_diffrn_orient_matrix_UB_12      -0.0150828000
_diffrn_orient_matrix_UB_11      -0.0027618000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_oxdiff_exptl_absorpt_empirical_details 
;Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_cell_oxdiff_measurement_reflns_used 3922
_cell_oxdiff_volume              2908.6(5)
_cell_oxdiff_angle_gamma         117.058(10)
_cell_oxdiff_angle_beta          98.467(8)
_cell_oxdiff_angle_alpha         100.186(8)
_cell_oxdiff_length_c            16.4701(16)
_cell_oxdiff_length_b            14.5109(14)
_cell_oxdiff_length_a            14.3780(15)
_audit_creation_method           
;FinalCif V134 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2020-09-25
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N201-C201 = N201-C207 = N201-C213 = N202-C206 = N202-C212 = N202-C218 = N301-
 C301 = N301-C307 = N301-C313 = N302-C306 = N302-C312 = N302-C318
 1.465 with sigma of 0.02
 C202-C201 = C204-C203 = C206-C205 = C212-C211 = C210-C209 = C208-C207 = C214-
 C213 = C216-C215 = C218-C217 = C302-C301 = C304-C303 = C306-C305 = C312-C311 =
 C310-C309 = C308-C307 = C314-C313 = C316-C315 = C318-C317
 1.509 with sigma of 0.02
 O202-C205 = O202-C204 = O201-C203 = O201-C202 = O203-C208 = O203-C209 = O204-
 C210 = O204-C211 = O206-C217 = O206-C216 = O205-C215 = O205-C214 = O302-C305 =
 O302-C304 = O301-C303 = O301-C302 = O303-C308 = O303-C309 = O304-C310 = O304-
 C311 = O306-C317 = O306-C316 = O305-C315 = O305-C314
 1.421 with sigma of 0.02
 C203-C202 = C204-C205 = C208-C209 = C210-C211 = C214-C215 = C217-C216 = C303-
 C302 = C304-C305 = C308-C309 = C310-C311 = C314-C315 = C317-C316
 2.359 with sigma of 0.02
 C203-O202 = C204-O201 = C207-O203 = C210-O203 = C212-O204 = C216-O205 = C218-
 O206 = O201-C201 = O202-C206 = O204-C209 = O205-C213 = O206-C215 = C303-O302 =
 C304-O301 = C307-O303 = C310-O303 = C312-O304 = C316-O305 = C318-O306 = O301-
 C301 = O302-C306 = O304-C309 = O305-C313 = O306-C315
 2.385 with sigma of 0.02
 C201-C213 = C206-C212 = C207-C201 = C218-C206 = C213-C207 = C212-C218 = C301-
 C313 = C306-C312 = C307-C301 = C318-C306 = C313-C307 = C312-C318
 2.422 with sigma of 0.02
 C202-N201 = N202-C211 = C205-N202 = N201-C208 = N202-C217 = N201-C214 = C302-
 N301 = N302-C311 = C305-N302 = N301-C308 = N302-C317 = N301-C314
 2.476 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.03 and sigma
for terminal atoms of 0.06
Uanis(K21) = Uanis(K31)
5. Others
 Fixed Sof: K31(0.5) N201(0.5) N202(0.5) O201(0.5) O202(0.5) O203(0.5)
 O204(0.5) O205(0.5) O206(0.5) C201(0.5) H20A(0.5) H20B(0.5) C202(0.5)
 H20C(0.5) H20D(0.5) C203(0.5) H20E(0.5) H20F(0.5) C204(0.5) H20G(0.5)
 H20H(0.5) C205(0.5) H20I(0.5) H20J(0.5) C206(0.5) H20K(0.5) H20L(0.5)
 C207(0.5) H20M(0.5) H20N(0.5) C208(0.5) H20O(0.5) H20P(0.5) C209(0.5)
 H20Q(0.5) H20R(0.5) C210(0.5) H21A(0.5) H21B(0.5) C211(0.5) H21C(0.5)
 H21D(0.5) C212(0.5) H21E(0.5) H21F(0.5) C213(0.5) H21G(0.5) H21H(0.5)
 C214(0.5) H21I(0.5) H21J(0.5) C215(0.5) H21K(0.5) H21L(0.5) C216(0.5)
 H21M(0.5) H21N(0.5) C217(0.5) H21O(0.5) H21P(0.5) C218(0.5) H21Q(0.5)
 H21R(0.5) K21(0.5) N301(0.5) N302(0.5) O301(0.5) O302(0.5) O303(0.5) O304(0.5)
 O305(0.5) O306(0.5) C301(0.5) H30A(0.5) H30B(0.5) C302(0.5) H30C(0.5)
 H30D(0.5) C303(0.5) H30E(0.5) H30F(0.5) C304(0.5) H30G(0.5) H30H(0.5)
 C305(0.5) H30I(0.5) H30J(0.5) C306(0.5) H30K(0.5) H30L(0.5) C307(0.5)
 H30M(0.5) H30N(0.5) C308(0.5) H30O(0.5) H30P(0.5) C309(0.5) H30Q(0.5)
 H30R(0.5) C310(0.5) H31A(0.5) H31B(0.5) C311(0.5) H31C(0.5) H31D(0.5)
 C312(0.5) H31E(0.5) H31F(0.5) C313(0.5) H31G(0.5) H31H(0.5) C314(0.5)
 H31I(0.5) H31J(0.5) C315(0.5) H31K(0.5) H31L(0.5) C316(0.5) H31M(0.5)
 H31N(0.5) C317(0.5) H31O(0.5) H31P(0.5) C318(0.5) H31Q(0.5) H31R(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R),
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R)
6.b Aromatic/amide H refined with riding coordinates:
 C108(H108), C109(H109), C110(H110), C111(H111), C114(H114), C115(H115),
 C116(H116), C117(H117), C120(H120), C121(H121), C122(H122), C123(H123)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Complex of hexaazatrinaphthylene radical anion with three iron (II) chlorides with cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_formula_sum            'C48 H62 Cl6 Fe3 K N8 O6'
_chemical_formula_moiety         'C24 H12 Cl6 Fe3 N6, C18 H36 K N2 O6, 1[C6H14]'
_chemical_formula_weight         1266.40
_chemical_melting_point          'not measured'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_smtbx_masks_special_details     
;
A solvent mask was calculated and 113 electrons were 
found in a volume of 396Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Unit Cell 
which account for 100 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_space_group_name_Hall           '-P 1'
_vrf_PLAT027_HATNA-3FeCl2-crypt  
;PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      23.21 Degree
RESPONSE: The crystal was weakly diffracting, probably due to a high degree of 
structural disorder.
;
_vrf_PLAT029_HATNA-3FeCl2-crypt  
;PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.921 Why?  
RESPONSE: The crystal was weakly diffracting, probably due to a high degree of 
structural disorder.
;
_vrf_PLAT341_HATNA-3FeCl2-crypt  
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01742 Ang.  
RESPONSE: The problem is related to low crystal quality.
;
_vrf_PLAT911_HATNA-3FeCl2-crypt  
;PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        985 Report
RESPONSE: The problem is related to low crystal quality.
;
_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                   14.3774(14)
_cell_length_b                   14.5267(13)
_cell_length_c                   16.4927(13)
_cell_angle_alpha                100.170(7)
_cell_angle_beta                 98.433(7)
_cell_angle_gamma                117.085(9)
_cell_volume                     2915.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    109.8(4)
_cell_measurement_reflns_used    4054
_cell_measurement_theta_min      2.0950
_cell_measurement_theta_max      24.1790
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      109.8(4)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  74.00   1.00  160.00    --    5.75  37.00-120.00   89
  2  ω    -65.00  22.00   1.00  160.00    --    5.75 -57.00  90.00   87
;
_diffrn_reflns_number            13214
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1617
_diffrn_reflns_theta_min         1.6058
_diffrn_reflns_theta_max         26.8155
_diffrn_reflns_theta_full        23.2071
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.7052
_diffrn_measured_fraction_theta_full 0.9208
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_point_group_measured_fraction_full 0.906
_reflns_number_total             9957
_reflns_number_gt                6171
_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.
 
 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.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.1143P)²+33.5954P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9957
_refine_ls_number_parameters     832
_refine_ls_number_restraints     1039
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3213
_refine_ls_wR_factor_gt          0.2922
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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_
_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
Fe11 Fe 0.37559(12) 0.08808(11) 0.09313(12) 0.0457(5) Uani 1 1 d . U . . .
Cl11 Cl 0.4075(3) 0.0345(3) 0.2076(3) 0.0827(11) Uani 1 1 d . U . . .
Cl12 Cl 0.3280(3) -0.0081(2) -0.0420(2) 0.0623(8) Uani 1 1 d . U . . .
Fe12 Fe 0.64863(12) 0.64302(12) 0.16105(13) 0.0492(5) Uani 1 1 d . U . . .
Cl13 Cl 0.7013(5) 0.6956(5) 0.3010(3) 0.1153(16) Uani 1 1 d . U . . .
Cl14 Cl 0.7447(3) 0.7399(2) 0.0839(3) 0.0704(10) Uani 1 1 d . U . . .
Fe13 Fe 0.09015(11) 0.36976(12) 0.09788(11) 0.0431(4) Uani 1 1 d . U . . .
Cl15 Cl 0.0420(3) 0.4033(3) 0.2170(2) 0.0715(9) Uani 1 1 d . U . . .
Cl16 Cl -0.0129(2) 0.3261(2) -0.0321(2) 0.0588(8) Uani 1 1 d . U . . .
N11 N 0.2714(7) 0.1528(6) 0.1092(6) 0.0406(16) Uani 1 1 d . U . . .
N12 N 0.4827(7) 0.2535(7) 0.1093(7) 0.0491(19) Uani 1 1 d . U . . .
N13 N 0.5908(7) 0.4753(7) 0.1242(8) 0.057(2) Uani 1 1 d . U . . .
N14 N 0.4819(7) 0.5843(7) 0.1216(8) 0.059(2) Uani 1 1 d . U . . .
N15 N 0.2557(7) 0.4746(7) 0.1080(7) 0.0478(18) Uani 1 1 d . U . . .
N16 N 0.1557(6) 0.2661(6) 0.1089(6) 0.0410(17) Uani 1 1 d . U . . .
C101 C 0.3192(8) 0.2575(8) 0.1114(8) 0.045(3) Uani 1 1 d . U . . .
C102 C 0.4315(8) 0.3106(8) 0.1129(8) 0.046(3) Uani 1 1 d . U . . .
C103 C 0.4841(8) 0.4207(8) 0.1172(9) 0.050(3) Uani 1 1 d . U . . .
C104 C 0.4253(8) 0.4781(8) 0.1165(8) 0.047(3) Uani 1 1 d . U . . .
C105 C 0.3139(8) 0.4264(8) 0.1130(8) 0.046(3) Uani 1 1 d . U . . .
C106 C 0.2603(8) 0.3137(8) 0.1117(8) 0.045(3) Uani 1 1 d . U . . .
C107 C 0.1073(8) 0.1609(7) 0.1108(7) 0.034(2) Uani 1 1 d . U . . .
C108 C -0.0038(8) 0.1079(8) 0.1104(7) 0.036(2) Uani 1 1 d . U . . .
H108 H -0.043371 0.145440 0.110889 0.043 Uiso 1 1 calc R U . . .
C109 C -0.0524(8) 0.0021(8) 0.1093(7) 0.044(2) Uani 1 1 d . U . . .
H109 H -0.126570 -0.033923 0.109244 0.052 Uiso 1 1 calc R U . . .
C110 C 0.0047(8) -0.0549(8) 0.1081(7) 0.044(2) Uani 1 1 d . U . . .
H110 H -0.031723 -0.128569 0.107475 0.052 Uiso 1 1 calc R U . . .
C111 C 0.1127(8) -0.0062(8) 0.1079(7) 0.036(2) Uani 1 1 d . U . . .
H111 H 0.150687 -0.045236 0.106093 0.043 Uiso 1 1 calc R U . . .
C112 C 0.1650(8) 0.1054(7) 0.1106(7) 0.0339(19) Uani 1 1 d . U . . .
C113 C 0.5904(8) 0.3062(8) 0.1119(8) 0.043(2) Uani 1 1 d . U . . .
C114 C 0.6477(9) 0.2517(9) 0.1068(8) 0.050(3) Uani 1 1 d . U . . .
H114 H 0.611993 0.176831 0.102063 0.060 Uiso 1 1 calc R U . . .
C115 C 0.7554(9) 0.3037(9) 0.1085(9) 0.061(3) Uani 1 1 d . U . . .
H115 H 0.794084 0.265278 0.106858 0.073 Uiso 1 1 calc R U . . .
C116 C 0.8078(9) 0.4122(9) 0.1127(8) 0.052(3) Uani 1 1 d . U . . .
H116 H 0.881828 0.447101 0.112233 0.063 Uiso 1 1 calc R U . . .
C117 C 0.7539(9) 0.4707(9) 0.1175(8) 0.050(3) Uani 1 1 d . U . . .
H117 H 0.790382 0.544814 0.119705 0.059 Uiso 1 1 calc R U . . .
C118 C 0.6431(8) 0.4182(8) 0.1189(8) 0.046(3) Uani 1 1 d . U . . .
C119 C 0.4218(9) 0.6367(8) 0.1164(9) 0.049(3) Uani 1 1 d . U . . .
C120 C 0.4719(9) 0.7453(8) 0.1162(9) 0.053(3) Uani 1 1 d . U . . .
H120 H 0.547605 0.782655 0.121682 0.063 Uiso 1 1 calc R U . . .
C121 C 0.4171(9) 0.7969(9) 0.1087(9) 0.058(3) Uani 1 1 d . U . . .
H121 H 0.453013 0.869895 0.107628 0.070 Uiso 1 1 calc R U . . .
C122 C 0.3030(9) 0.7422(9) 0.1020(8) 0.052(3) Uani 1 1 d . U . . .
H122 H 0.263361 0.779266 0.096975 0.062 Uiso 1 1 calc R U . . .
C123 C 0.2524(9) 0.6387(9) 0.1028(8) 0.051(3) Uani 1 1 d . U . . .
H123 H 0.177225 0.602954 0.099370 0.061 Uiso 1 1 calc R U . . .
C124 C 0.3105(8) 0.5835(8) 0.1089(8) 0.045(3) Uani 1 1 d . U . . .
K31 K 0.1763(13) 0.8272(12) 0.4980(10) 0.0790(19) Uani 0.5 1 d . U P A -1
N201 N 0.1131(17) 0.7740(18) 0.3181(18) 0.106(4) Uani 0.5 1 d D U P A -1
N202 N 0.2357(18) 0.8932(18) 0.6767(17) 0.111(4) Uani 0.5 1 d D U P A -1
O201 O 0.2187(19) 0.9863(16) 0.4155(12) 0.107(5) Uani 0.5 1 d D U P A -1
O202 O 0.329(2) 1.0414(17) 0.5800(12) 0.109(5) Uani 0.5 1 d D U P A -1
O203 O 0.269(2) 0.732(2) 0.4157(13) 0.112(4) Uani 0.5 1 d D U P A -1
O204 O 0.260(2) 0.7213(19) 0.5787(13) 0.115(4) Uani 0.5 1 d D U P A -1
O205 O -0.0396(17) 0.684(2) 0.4159(12) 0.118(5) Uani 0.5 1 d D U P A -1
O206 O 0.0143(16) 0.789(2) 0.5819(12) 0.117(5) Uani 0.5 1 d D U P A -1
C201 C 0.173(3) 0.8643(18) 0.2809(17) 0.148(9) Uani 0.5 1 d D U P A -1
H20A H 0.137366 0.843548 0.219447 0.178 Uiso 0.5 1 calc R U P A -1
H20B H 0.247939 0.878180 0.286722 0.178 Uiso 0.5 1 calc R U P A -1
C202 C 0.174(3) 0.9649(19) 0.3257(15) 0.132(10) Uani 0.5 1 d D U P A -1
H20C H 0.219747 1.025949 0.304686 0.159 Uiso 0.5 1 calc R U P A -1
H20D H 0.100240 0.954469 0.315048 0.159 Uiso 0.5 1 calc R U P A -1
C203 C 0.319(3) 1.085(2) 0.4456(14) 0.136(12) Uani 0.5 1 d D U P A -1
H20E H 0.314544 1.138939 0.418862 0.163 Uiso 0.5 1 calc R U P A -1
H20F H 0.377569 1.073063 0.430336 0.163 Uiso 0.5 1 calc R U P A -1
C204 C 0.343(3) 1.1242(19) 0.5406(14) 0.131(11) Uani 0.5 1 d D U P A -1
H20G H 0.418152 1.184311 0.563190 0.158 Uiso 0.5 1 calc R U P A -1
H20H H 0.294003 1.151783 0.554778 0.158 Uiso 0.5 1 calc R U P A -1
C205 C 0.360(2) 1.0792(18) 0.6698(14) 0.108(8) Uani 0.5 1 d D U P A -1
H20I H 0.371364 1.153157 0.686884 0.129 Uiso 0.5 1 calc R U P A -1
H20J H 0.429564 1.082245 0.691832 0.129 Uiso 0.5 1 calc R U P A -1
C206 C 0.278(3) 1.010(2) 0.7085(18) 0.143(8) Uani 0.5 1 d D U P A -1
H20K H 0.309701 1.031853 0.770856 0.172 Uiso 0.5 1 calc R U P A -1
H20L H 0.216244 1.023441 0.699384 0.172 Uiso 0.5 1 calc R U P A -1
C207 C 0.137(2) 0.688(2) 0.2888(17) 0.130(6) Uani 0.5 1 d D U P A -1
H20M H 0.121865 0.670817 0.225911 0.156 Uiso 0.5 1 calc R U P A -1
H20N H 0.086223 0.623553 0.303420 0.156 Uiso 0.5 1 calc R U P A -1
C208 C 0.250(2) 0.714(3) 0.3252(15) 0.111(7) Uani 0.5 1 d D U P A -1
H20O H 0.260554 0.652710 0.300278 0.134 Uiso 0.5 1 calc R U P A -1
H20P H 0.302401 0.778359 0.311243 0.134 Uiso 0.5 1 calc R U P A -1
C209 C 0.296(4) 0.664(3) 0.4477(15) 0.135(9) Uani 0.5 1 d D U P A -1
H20Q H 0.356607 0.663418 0.426887 0.162 Uiso 0.5 1 calc R U P A -1
H20R H 0.232909 0.589741 0.425652 0.162 Uiso 0.5 1 calc R U P A -1
C210 C 0.326(3) 0.692(4) 0.5415(15) 0.150(10) Uani 0.5 1 d D U P A -1
H21A H 0.323877 0.630360 0.559669 0.180 Uiso 0.5 1 calc R U P A -1
H21B H 0.400792 0.752967 0.562887 0.180 Uiso 0.5 1 calc R U P A -1
C211 C 0.288(3) 0.751(3) 0.6689(15) 0.139(9) Uani 0.5 1 d D U P A -1
H21C H 0.348244 0.738425 0.689714 0.167 Uiso 0.5 1 calc R U P A -1
H21D H 0.225207 0.704292 0.688696 0.167 Uiso 0.5 1 calc R U P A -1
C212 C 0.320(2) 0.866(2) 0.7055(18) 0.137(6) Uani 0.5 1 d D U P A -1
H21E H 0.338610 0.883118 0.768497 0.164 Uiso 0.5 1 calc R U P A -1
H21F H 0.386459 0.912252 0.689208 0.164 Uiso 0.5 1 calc R U P A -1
C213 C -0.0029(19) 0.739(3) 0.2898(18) 0.137(8) Uani 0.5 1 d D U P A -1
H21G H -0.026572 0.711351 0.226845 0.165 Uiso 0.5 1 calc R U P A -1
H21H H -0.013124 0.802000 0.305775 0.165 Uiso 0.5 1 calc R U P A -1
C214 C -0.0732(18) 0.654(2) 0.3267(13) 0.099(7) Uani 0.5 1 d D U P A -1
H21I H -0.148652 0.638892 0.308827 0.119 Uiso 0.5 1 calc R U P A -1
H21J H -0.072114 0.586564 0.303736 0.119 Uiso 0.5 1 calc R U P A -1
C215 C -0.1227(19) 0.659(3) 0.4568(13) 0.121(11) Uani 0.5 1 d D U P A -1
H21K H -0.173365 0.580511 0.436515 0.146 Uiso 0.5 1 calc R U P A -1
H21L H -0.163124 0.695495 0.440157 0.146 Uiso 0.5 1 calc R U P A -1
C216 C -0.086(2) 0.690(3) 0.5508(13) 0.125(11) Uani 0.5 1 d D U P A -1
H21M H -0.141205 0.698717 0.575486 0.150 Uiso 0.5 1 calc R U P A -1
H21N H -0.077268 0.632842 0.569248 0.150 Uiso 0.5 1 calc R U P A -1
C217 C 0.0415(18) 0.830(3) 0.6720(14) 0.125(9) Uani 0.5 1 d D U P A -1
H21O H -0.017128 0.782359 0.694648 0.150 Uiso 0.5 1 calc R U P A -1
H21P H 0.048824 0.902251 0.686402 0.150 Uiso 0.5 1 calc R U P A -1
C218 C 0.1439(18) 0.836(3) 0.7118(18) 0.150(9) Uani 0.5 1 d D U P A -1
H21Q H 0.164347 0.872498 0.773480 0.180 Uiso 0.5 1 calc R U P A -1
H21R H 0.131041 0.762133 0.706210 0.180 Uiso 0.5 1 calc R U P A -1
K21 K -0.1617(13) 1.1512(12) 0.5015(10) 0.0790(19) Uani 0.5 1 d . U P B -2
N301 N -0.0844(15) 1.2306(15) 0.6918(16) 0.084(3) Uani 0.5 1 d D U P B -2
N302 N -0.2352(14) 1.0768(16) 0.3113(16) 0.090(3) Uani 0.5 1 d D U P B -2
O301 O -0.017(2) 1.095(2) 0.5883(12) 0.116(5) Uani 0.5 1 d D U P B -2
O302 O -0.104(2) 1.008(2) 0.4131(12) 0.124(5) Uani 0.5 1 d D U P B -2
O303 O -0.3082(15) 1.0833(19) 0.6022(11) 0.110(6) Uani 0.5 1 d D U P B -2
O304 O -0.3831(17) 1.022(2) 0.4257(10) 0.112(6) Uani 0.5 1 d D U P B -2
O305 O -0.030(2) 1.3778(19) 0.5815(11) 0.122(6) Uani 0.5 1 d D U P B -2
O306 O -0.087(2) 1.2964(17) 0.3983(12) 0.129(6) Uani 0.5 1 d D U P B -2
C301 C -0.005(2) 1.1988(19) 0.7242(14) 0.098(6) Uani 0.5 1 d D U P B -2
H30A H 0.067988 1.258856 0.729971 0.118 Uiso 0.5 1 calc R U P B -2
H30B H -0.010063 1.192371 0.782407 0.118 Uiso 0.5 1 calc R U P B -2
C302 C -0.012(3) 1.101(2) 0.6766(13) 0.095(7) Uani 0.5 1 d D U P B -2
H30C H 0.052240 1.096668 0.702587 0.114 Uiso 0.5 1 calc R U P B -2
H30D H -0.076854 1.038207 0.681259 0.114 Uiso 0.5 1 calc R U P B -2
C303 C -0.025(4) 0.995(3) 0.5459(13) 0.116(10) Uani 0.5 1 d D U P B -2
H30E H -0.093725 0.933600 0.546624 0.139 Uiso 0.5 1 calc R U P B -2
H30F H 0.035539 0.987869 0.575787 0.139 Uiso 0.5 1 calc R U P B -2
C304 C -0.020(3) 0.994(4) 0.4556(13) 0.103(8) Uani 0.5 1 d D U P B -2
H30G H 0.051004 1.053251 0.455196 0.124 Uiso 0.5 1 calc R U P B -2
H30H H -0.026905 0.925325 0.425260 0.124 Uiso 0.5 1 calc R U P B -2
C305 C -0.106(2) 1.005(3) 0.3265(14) 0.107(8) Uani 0.5 1 d D U P B -2
H30I H -0.099480 0.941689 0.299383 0.128 Uiso 0.5 1 calc R U P B -2
H30J H -0.041707 1.070099 0.324044 0.128 Uiso 0.5 1 calc R U P B -2
C306 C -0.203(2) 0.997(2) 0.2781(14) 0.117(7) Uani 0.5 1 d D U P B -2
H30K H -0.263794 0.924903 0.271262 0.140 Uiso 0.5 1 calc R U P B -2
H30L H -0.193760 1.002344 0.220343 0.140 Uiso 0.5 1 calc R U P B -2
C307 C -0.1749(15) 1.188(2) 0.7331(14) 0.116(8) Uani 0.5 1 d D U P B -2
H30M H -0.181309 1.122554 0.747252 0.139 Uiso 0.5 1 calc R U P B -2
H30N H -0.156491 1.242332 0.787344 0.139 Uiso 0.5 1 calc R U P B -2
C308 C -0.2802(16) 1.162(2) 0.6814(15) 0.103(8) Uani 0.5 1 d D U P B -2
H30O H -0.336125 1.133743 0.712777 0.124 Uiso 0.5 1 calc R U P B -2
H30P H -0.276832 1.228245 0.669617 0.124 Uiso 0.5 1 calc R U P B -2
C309 C -0.4206(17) 1.034(3) 0.5619(12) 0.119(10) Uani 0.5 1 d D U P B -2
H30Q H -0.439822 1.090379 0.554679 0.143 Uiso 0.5 1 calc R U P B -2
H30R H -0.464022 0.993333 0.597355 0.143 Uiso 0.5 1 calc R U P B -2
C310 C -0.444(2) 0.960(2) 0.4762(12) 0.126(11) Uani 0.5 1 d D U P B -2
H31A H -0.422885 0.905337 0.483509 0.151 Uiso 0.5 1 calc R U P B -2
H31B H -0.521778 0.922984 0.447612 0.151 Uiso 0.5 1 calc R U P B -2
C311 C -0.414(2) 0.960(2) 0.3397(13) 0.093(8) Uani 0.5 1 d D U P B -2
H31C H -0.491996 0.930466 0.315900 0.112 Uiso 0.5 1 calc R U P B -2
H31D H -0.399994 0.899057 0.338323 0.112 Uiso 0.5 1 calc R U P B -2
C312 C -0.3545(13) 1.0231(15) 0.2862(12) 0.056(4) Uani 0.5 1 d D U P B -2
H31E H -0.375099 1.079128 0.283428 0.068 Uiso 0.5 1 calc R U P B -2
H31F H -0.379889 0.974866 0.227709 0.068 Uiso 0.5 1 calc R U P B -2
C313 C -0.0317(17) 1.3489(14) 0.7184(12) 0.063(4) Uani 0.5 1 d D U P B -2
H31G H 0.014713 1.375086 0.777204 0.076 Uiso 0.5 1 calc R U P B -2
H31H H -0.088426 1.369347 0.719948 0.076 Uiso 0.5 1 calc R U P B -2
C314 C 0.035(2) 1.405(2) 0.6643(13) 0.093(8) Uani 0.5 1 d D U P B -2
H31I H 0.071338 1.483704 0.689922 0.112 Uiso 0.5 1 calc R U P B -2
H31J H 0.091665 1.384537 0.660980 0.112 Uiso 0.5 1 calc R U P B -2
C315 C 0.034(2) 1.428(3) 0.5273(12) 0.148(13) Uani 0.5 1 d D U P B -2
H31K H 0.082785 1.398352 0.517381 0.178 Uiso 0.5 1 calc R U P B -2
H31L H 0.079690 1.506652 0.554304 0.178 Uiso 0.5 1 calc R U P B -2
C316 C -0.042(3) 1.4066(19) 0.4437(13) 0.142(12) Uani 0.5 1 d D U P B -2
H31M H -0.099968 1.421907 0.454573 0.170 Uiso 0.5 1 calc R U P B -2
H31N H -0.002016 1.453527 0.409678 0.170 Uiso 0.5 1 calc R U P B -2
C317 C -0.167(3) 1.2702(17) 0.3213(17) 0.121(9) Uani 0.5 1 d D U P B -2
H31O H -0.138174 1.325366 0.290276 0.145 Uiso 0.5 1 calc R U P B -2
H31P H -0.232675 1.268064 0.335461 0.145 Uiso 0.5 1 calc R U P B -2
C318 C -0.1949(19) 1.1634(16) 0.2675(14) 0.113(7) Uani 0.5 1 d D U P B -2
H31Q H -0.129837 1.168496 0.250446 0.135 Uiso 0.5 1 calc R U P B -2
H31R H -0.250956 1.143516 0.214893 0.135 Uiso 0.5 1 calc R U P B -2


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
Fe11 Cl11 2.229(4) . ?
Fe11 Cl12 2.229(4) . ?
Fe11 N11 2.123(8) . ?
Fe11 N12 2.121(8) . ?
Fe12 Cl13 2.196(5) . ?
Fe12 Cl14 2.210(4) . ?
Fe12 N13 2.116(9) . ?
Fe12 N14 2.094(9) . ?
Fe13 Cl15 2.223(4) . ?
Fe13 Cl16 2.219(4) . ?
Fe13 N15 2.123(8) . ?
Fe13 N16 2.129(8) . ?
N11 C101 1.345(12) . ?
N11 C112 1.368(12) . ?
N12 C102 1.336(13) . ?
N12 C113 1.369(13) . ?
N13 C103 1.343(13) . ?
N13 C118 1.350(13) . ?
N14 C104 1.357(13) . ?
N14 C119 1.391(13) . ?
N15 C105 1.316(13) . ?
N15 C124 1.405(13) . ?
N16 C106 1.328(13) . ?
N16 C107 1.369(12) . ?
C101 C102 1.432(14) . ?
C101 C106 1.419(14) . ?
C102 C103 1.406(14) . ?
C103 C104 1.432(14) . ?
C104 C105 1.413(14) . ?
C105 C106 1.452(14) . ?
C107 C108 1.421(13) . ?
C107 C112 1.395(13) . ?
C108 H108 0.9500 . ?
C108 C109 1.363(14) . ?
C109 H109 0.9500 . ?
C109 C110 1.407(15) . ?
C110 H110 0.9500 . ?
C110 C111 1.383(14) . ?
C111 H111 0.9500 . ?
C111 C112 1.431(13) . ?
C113 C114 1.379(14) . ?
C113 C118 1.422(14) . ?
C114 H114 0.9500 . ?
C114 C115 1.372(15) . ?
C115 H115 0.9500 . ?
C115 C116 1.387(16) . ?
C116 H116 0.9500 . ?
C116 C117 1.385(15) . ?
C117 H117 0.9500 . ?
C117 C118 1.425(15) . ?
C119 C120 1.405(15) . ?
C119 C124 1.398(15) . ?
C120 H120 0.9500 . ?
C120 C121 1.319(15) . ?
C121 H121 0.9500 . ?
C121 C122 1.437(16) . ?
C122 H122 0.9500 . ?
C122 C123 1.343(15) . ?
C123 H123 0.9500 . ?
C123 C124 1.402(14) . ?
K31 N201 2.83(3) . ?
K31 N202 2.80(3) . ?
K31 O201 2.76(3) . ?
K31 O202 2.78(3) . ?
K31 O203 2.66(3) . ?
K31 O204 2.74(3) . ?
K31 O205 2.77(3) . ?
K31 O206 2.77(3) . ?
K31 C207 3.49(3) . ?
K31 C212 3.53(3) . ?
N201 C201 1.499(18) . ?
N201 C207 1.452(17) . ?
N201 C213 1.474(17) . ?
N202 C206 1.473(17) . ?
N202 C212 1.481(17) . ?
N202 C218 1.470(17) . ?
O201 C202 1.440(17) . ?
O201 C203 1.425(18) . ?
O202 C204 1.416(18) . ?
O202 C205 1.411(17) . ?
O203 C208 1.430(17) . ?
O203 C209 1.375(18) . ?
O204 C210 1.377(18) . ?
O204 C211 1.413(17) . ?
O205 C214 1.401(17) . ?
O205 C215 1.394(17) . ?
O206 C216 1.423(18) . ?
O206 C217 1.421(17) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.506(18) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.498(18) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.478(18) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.505(18) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.471(18) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.500(18) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.493(18) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.477(17) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.475(18) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
K21 N301 2.99(3) . ?
K21 N302 2.99(3) . ?
K21 O301 2.86(3) . ?
K21 O302 2.83(3) . ?
K21 O303 2.81(3) . ?
K21 O304 2.79(3) . ?
K21 O305 2.87(3) . ?
K21 O306 2.87(3) . ?
N301 C301 1.480(17) . ?
N301 C307 1.488(17) . ?
N301 C313 1.472(17) . ?
N302 C306 1.479(17) . ?
N302 C312 1.476(17) . ?
N302 C318 1.491(17) . ?
O301 C302 1.432(17) . ?
O301 C303 1.438(18) . ?
O302 C304 1.416(17) . ?
O302 C305 1.418(18) . ?
O303 C308 1.444(18) . ?
O303 C309 1.425(18) . ?
O304 C310 1.422(18) . ?
O304 C311 1.422(17) . ?
O305 C314 1.411(18) . ?
O305 C315 1.431(18) . ?
O306 C316 1.426(18) . ?
O306 C317 1.446(18) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.452(16) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.500(17) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.455(17) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.467(18) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.506(18) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.460(16) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.475(16) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.515(19) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.484(18) . ?
C318 H31Q 0.9900 . ?
C318 H31R 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
Cl12 Fe11 Cl11 125.46(15) . . ?
N11 Fe11 Cl11 108.8(3) . . ?
N11 Fe11 Cl12 109.3(3) . . ?
N12 Fe11 Cl11 112.7(3) . . ?
N12 Fe11 Cl12 111.6(3) . . ?
N12 Fe11 N11 79.2(3) . . ?
Cl13 Fe12 Cl14 121.2(2) . . ?
N13 Fe12 Cl13 106.8(4) . . ?
N13 Fe12 Cl14 117.6(3) . . ?
N14 Fe12 Cl13 109.3(4) . . ?
N14 Fe12 Cl14 115.0(3) . . ?
N14 Fe12 N13 79.4(3) . . ?
Cl16 Fe13 Cl15 123.89(14) . . ?
N15 Fe13 Cl15 112.9(3) . . ?
N15 Fe13 Cl16 111.9(3) . . ?
N15 Fe13 N16 78.9(3) . . ?
N16 Fe13 Cl15 108.0(3) . . ?
N16 Fe13 Cl16 112.3(3) . . ?
C101 N11 Fe11 111.7(6) . . ?
C101 N11 C112 116.5(8) . . ?
C112 N11 Fe11 131.6(6) . . ?
C102 N12 Fe11 111.8(6) . . ?
C102 N12 C113 117.8(9) . . ?
C113 N12 Fe11 130.3(7) . . ?
C103 N13 Fe12 110.4(7) . . ?
C103 N13 C118 117.2(9) . . ?
C118 N13 Fe12 131.7(7) . . ?
C104 N14 Fe12 111.1(7) . . ?
C104 N14 C119 115.9(9) . . ?
C119 N14 Fe12 131.7(7) . . ?
C105 N15 Fe13 112.4(7) . . ?
C105 N15 C124 116.7(9) . . ?
C124 N15 Fe13 130.9(7) . . ?
C106 N16 Fe13 112.1(6) . . ?
C106 N16 C107 117.2(8) . . ?
C107 N16 Fe13 130.7(7) . . ?
N11 C101 C102 117.9(9) . . ?
N11 C101 C106 121.2(9) . . ?
C106 C101 C102 120.9(9) . . ?
N12 C102 C101 118.8(9) . . ?
N12 C102 C103 122.2(9) . . ?
C103 C102 C101 119.1(9) . . ?
N13 C103 C102 121.1(9) . . ?
N13 C103 C104 118.3(9) . . ?
C102 C103 C104 120.6(9) . . ?
N14 C104 C103 117.1(9) . . ?
N14 C104 C105 121.7(9) . . ?
C105 C104 C103 121.1(9) . . ?
N15 C105 C104 123.0(9) . . ?
N15 C105 C106 118.5(9) . . ?
C104 C105 C106 118.4(9) . . ?
N16 C106 C101 122.2(9) . . ?
N16 C106 C105 117.9(9) . . ?
C101 C106 C105 119.9(9) . . ?
N16 C107 C108 118.9(9) . . ?
N16 C107 C112 120.7(9) . . ?
C112 C107 C108 120.3(9) . . ?
C107 C108 H108 120.7 . . ?
C109 C108 C107 118.6(10) . . ?
C109 C108 H108 120.7 . . ?
C108 C109 H109 119.2 . . ?
C108 C109 C110 121.6(10) . . ?
C110 C109 H109 119.2 . . ?
C109 C110 H110 119.3 . . ?
C111 C110 C109 121.4(9) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 121.3 . . ?
C110 C111 C112 117.5(9) . . ?
C112 C111 H111 121.3 . . ?
N11 C112 C107 122.1(9) . . ?
N11 C112 C111 117.2(9) . . ?
C107 C112 C111 120.6(9) . . ?
N12 C113 C114 120.9(9) . . ?
N12 C113 C118 119.3(9) . . ?
C114 C113 C118 119.8(9) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 C113 121.2(10) . . ?
C115 C114 H114 119.4 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.0(10) . . ?
C116 C115 H115 120.0 . . ?
C115 C116 H116 119.5 . . ?
C117 C116 C115 121.1(10) . . ?
C117 C116 H116 119.5 . . ?
C116 C117 H117 120.4 . . ?
C116 C117 C118 119.2(10) . . ?
C118 C117 H117 120.4 . . ?
N13 C118 C113 122.2(9) . . ?
N13 C118 C117 119.2(9) . . ?
C113 C118 C117 118.5(9) . . ?
N14 C119 C120 120.1(10) . . ?
N14 C119 C124 121.8(9) . . ?
C124 C119 C120 118.1(10) . . ?
C119 C120 H120 119.0 . . ?
C121 C120 C119 122.0(11) . . ?
C121 C120 H120 119.0 . . ?
C120 C121 H121 120.1 . . ?
C120 C121 C122 119.8(11) . . ?
C122 C121 H121 120.1 . . ?
C121 C122 H122 120.0 . . ?
C123 C122 C121 119.9(10) . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.1(10) . . ?
C124 C123 H123 119.9 . . ?
C119 C124 N15 120.7(9) . . ?
C119 C124 C123 120.1(10) . . ?
C123 C124 N15 119.2(9) . . ?
N201 K31 C207 23.7(4) . . ?
N201 K31 C212 160.1(8) . . ?
N202 K31 N201 175.5(8) . . ?
N202 K31 C207 160.7(7) . . ?
N202 K31 C212 23.6(4) . . ?
O201 K31 N201 59.4(6) . . ?
O201 K31 N202 116.9(8) . . ?
O201 K31 O202 58.5(7) . . ?
O201 K31 O205 101.0(8) . . ?
O201 K31 O206 115.3(9) . . ?
O201 K31 C207 78.2(7) . . ?
O201 K31 C212 124.8(8) . . ?
O202 K31 N201 115.6(8) . . ?
O202 K31 N202 61.6(6) . . ?
O202 K31 C207 126.3(9) . . ?
O202 K31 C212 66.6(7) . . ?
O203 K31 N201 64.2(7) . . ?
O203 K31 N202 119.7(8) . . ?
O203 K31 O201 97.3(9) . . ?
O203 K31 O202 109.3(10) . . ?
O203 K31 O204 61.0(7) . . ?
O203 K31 O205 100.1(9) . . ?
O203 K31 O206 142.8(10) . . ?
O203 K31 C207 42.9(5) . . ?
O203 K31 C212 96.1(7) . . ?
O204 K31 N201 121.0(8) . . ?
O204 K31 N202 63.4(7) . . ?
O204 K31 O201 145.8(10) . . ?
O204 K31 O202 101.7(8) . . ?
O204 K31 O205 108.3(10) . . ?
O204 K31 O206 95.2(9) . . ?
O204 K31 C207 97.4(7) . . ?
O204 K31 C212 42.9(5) . . ?
O205 K31 N201 61.9(6) . . ?
O205 K31 N202 118.0(8) . . ?
O205 K31 O202 145.5(10) . . ?
O205 K31 C207 66.8(7) . . ?
O205 K31 C212 128.6(9) . . ?
O206 K31 N201 116.8(8) . . ?
O206 K31 N202 61.8(7) . . ?
O206 K31 O202 103.0(8) . . ?
O206 K31 O205 58.1(7) . . ?
O206 K31 C207 124.6(8) . . ?
O206 K31 C212 80.2(7) . . ?
C207 K31 C212 138.1(6) . . ?
C201 N201 K31 114.6(15) . . ?
C207 N201 K31 104.9(15) . . ?
C207 N201 C201 108.5(16) . . ?
C207 N201 C213 112.2(17) . . ?
C213 N201 K31 109.4(16) . . ?
C213 N201 C201 107.3(16) . . ?
C206 N202 K31 110.8(16) . . ?
C206 N202 C212 110.0(16) . . ?
C212 N202 K31 107.1(15) . . ?
C218 N202 K31 111.6(15) . . ?
C218 N202 C206 108.8(16) . . ?
C218 N202 C212 108.4(16) . . ?
C202 O201 K31 123.6(13) . . ?
C203 O201 K31 120.1(16) . . ?
C203 O201 C202 110.5(16) . . ?
C204 O202 K31 121.4(15) . . ?
C205 O202 K31 120.6(13) . . ?
C205 O202 C204 112.3(16) . . ?
C208 O203 K31 119.0(13) . . ?
C209 O203 K31 120.6(16) . . ?
C209 O203 C208 115.0(17) . . ?
C210 O204 K31 117.0(17) . . ?
C210 O204 C211 115.1(18) . . ?
C211 O204 K31 118.1(14) . . ?
C214 O205 K31 119.5(13) . . ?
C215 O205 K31 123.5(13) . . ?
C215 O205 C214 115.0(16) . . ?
C216 O206 K31 120.1(17) . . ?
C217 O206 K31 120.0(13) . . ?
C217 O206 C216 112.1(16) . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 C202 110.6(16) . . ?
H20A C201 H20B 108.1 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
O201 C202 C201 107.1(16) . . ?
O201 C202 H20C 110.3 . . ?
O201 C202 H20D 110.3 . . ?
C201 C202 H20C 110.3 . . ?
C201 C202 H20D 110.3 . . ?
H20C C202 H20D 108.5 . . ?
O201 C203 H20E 109.9 . . ?
O201 C203 H20F 109.9 . . ?
O201 C203 C204 108.9(17) . . ?
H20E C203 H20F 108.3 . . ?
C204 C203 H20E 109.9 . . ?
C204 C203 H20F 109.9 . . ?
O202 C204 C203 111.6(17) . . ?
O202 C204 H20G 109.3 . . ?
O202 C204 H20H 109.3 . . ?
C203 C204 H20G 109.3 . . ?
C203 C204 H20H 109.3 . . ?
H20G C204 H20H 108.0 . . ?
O202 C205 H20I 109.2 . . ?
O202 C205 H20J 109.2 . . ?
O202 C205 C206 112.1(17) . . ?
H20I C205 H20J 107.9 . . ?
C206 C205 H20I 109.2 . . ?
C206 C205 H20J 109.2 . . ?
N202 C206 C205 116.3(16) . . ?
N202 C206 H20K 108.2 . . ?
N202 C206 H20L 108.2 . . ?
C205 C206 H20K 108.2 . . ?
C205 C206 H20L 108.2 . . ?
H20K C206 H20L 107.4 . . ?
K31 C207 H20M 159.4 . . ?
K31 C207 H20N 85.7 . . ?
N201 C207 K31 51.4(13) . . ?
N201 C207 H20M 108.5 . . ?
N201 C207 H20N 108.5 . . ?
N201 C207 C208 115.1(17) . . ?
H20M C207 H20N 107.5 . . ?
C208 C207 K31 80.9(12) . . ?
C208 C207 H20M 108.5 . . ?
C208 C207 H20N 108.5 . . ?
O203 C208 C207 108.5(16) . . ?
O203 C208 H20O 110.0 . . ?
O203 C208 H20P 110.0 . . ?
C207 C208 H20O 110.0 . . ?
C207 C208 H20P 110.0 . . ?
H20O C208 H20P 108.4 . . ?
O203 C209 H20Q 108.9 . . ?
O203 C209 H20R 108.9 . . ?
O203 C209 C210 113.4(19) . . ?
H20Q C209 H20R 107.7 . . ?
C210 C209 H20Q 108.9 . . ?
C210 C209 H20R 108.9 . . ?
O204 C210 C209 114.2(19) . . ?
O204 C210 H21A 108.7 . . ?
O204 C210 H21B 108.7 . . ?
C209 C210 H21A 108.7 . . ?
C209 C210 H21B 108.7 . . ?
H21A C210 H21B 107.6 . . ?
O204 C211 H21C 109.3 . . ?
O204 C211 H21D 109.3 . . ?
O204 C211 C212 111.5(17) . . ?
H21C C211 H21D 108.0 . . ?
C212 C211 H21C 109.3 . . ?
C212 C211 H21D 109.3 . . ?
K31 C212 H21E 157.8 . . ?
K31 C212 H21F 86.4 . . ?
N202 C212 K31 49.3(13) . . ?
N202 C212 C211 113.5(17) . . ?
N202 C212 H21E 108.9 . . ?
N202 C212 H21F 108.9 . . ?
C211 C212 K31 81.4(12) . . ?
C211 C212 H21E 108.9 . . ?
C211 C212 H21F 108.9 . . ?
H21E C212 H21F 107.7 . . ?
N201 C213 H21G 108.8 . . ?
N201 C213 H21H 108.8 . . ?
N201 C213 C214 113.9(16) . . ?
H21G C213 H21H 107.7 . . ?
C214 C213 H21G 108.8 . . ?
C214 C213 H21H 108.8 . . ?
O205 C214 C213 112.2(17) . . ?
O205 C214 H21I 109.2 . . ?
O205 C214 H21J 109.2 . . ?
C213 C214 H21I 109.2 . . ?
C213 C214 H21J 109.2 . . ?
H21I C214 H21J 107.9 . . ?
O205 C215 H21K 108.7 . . ?
O205 C215 H21L 108.7 . . ?
O205 C215 C216 114.3(17) . . ?
H21K C215 H21L 107.6 . . ?
C216 C215 H21K 108.7 . . ?
C216 C215 H21L 108.7 . . ?
O206 C216 C215 111.4(16) . . ?
O206 C216 H21M 109.3 . . ?
O206 C216 H21N 109.3 . . ?
C215 C216 H21M 109.3 . . ?
C215 C216 H21N 109.3 . . ?
H21M C216 H21N 108.0 . . ?
O206 C217 H21O 109.5 . . ?
O206 C217 H21P 109.5 . . ?
O206 C217 C218 110.7(17) . . ?
H21O C217 H21P 108.1 . . ?
C218 C217 H21O 109.5 . . ?
C218 C217 H21P 109.5 . . ?
N202 C218 C217 115.7(17) . . ?
N202 C218 H21Q 108.4 . . ?
N202 C218 H21R 108.4 . . ?
C217 C218 H21Q 108.4 . . ?
C217 C218 H21R 108.4 . . ?
H21Q C218 H21R 107.4 . . ?
N302 K21 N301 178.7(8) . . ?
O301 K21 N301 60.9(6) . . ?
O301 K21 N302 119.3(7) . . ?
O301 K21 O305 95.1(9) . . ?
O301 K21 O306 119.4(10) . . ?
O302 K21 N301 119.2(7) . . ?
O302 K21 N302 61.2(6) . . ?
O302 K21 O301 58.5(6) . . ?
O302 K21 O305 128.7(10) . . ?
O302 K21 O306 93.2(9) . . ?
O303 K21 N301 59.6(6) . . ?
O303 K21 N302 121.4(7) . . ?
O303 K21 O301 94.4(8) . . ?
O303 K21 O302 120.5(10) . . ?
O303 K21 O305 103.2(8) . . ?
O303 K21 O306 142.2(9) . . ?
O304 K21 N301 119.0(7) . . ?
O304 K21 N302 62.0(5) . . ?
O304 K21 O301 128.3(10) . . ?
O304 K21 O302 95.0(9) . . ?
O304 K21 O303 59.5(6) . . ?
O304 K21 O305 131.9(9) . . ?
O304 K21 O306 104.2(8) . . ?
O305 K21 N301 60.6(5) . . ?
O305 K21 N302 118.1(7) . . ?
O305 K21 O306 60.4(6) . . ?
O306 K21 N301 120.7(7) . . ?
O306 K21 N302 58.0(6) . . ?
C301 N301 K21 111.0(13) . . ?
C301 N301 C307 108.2(15) . . ?
C307 N301 K21 112.0(13) . . ?
C313 N301 K21 109.5(13) . . ?
C313 N301 C301 108.4(15) . . ?
C313 N301 C307 107.7(15) . . ?
C306 N302 K21 110.4(13) . . ?
C306 N302 C318 107.8(15) . . ?
C312 N302 K21 108.1(12) . . ?
C312 N302 C306 108.1(15) . . ?
C312 N302 C318 106.9(15) . . ?
C318 N302 K21 115.3(13) . . ?
C302 O301 K21 116.7(15) . . ?
C302 O301 C303 109.6(16) . . ?
C303 O301 K21 115.8(16) . . ?
C304 O302 K21 119.8(16) . . ?
C304 O302 C305 113.0(16) . . ?
C305 O302 K21 116.4(17) . . ?
C308 O303 K21 114.3(16) . . ?
C309 O303 K21 117.9(14) . . ?
C309 O303 C308 110.2(16) . . ?
C310 O304 K21 114.9(16) . . ?
C311 O304 K21 116.4(15) . . ?
C311 O304 C310 111.8(16) . . ?
C314 O305 K21 114.6(17) . . ?
C314 O305 C315 110.9(16) . . ?
C315 O305 K21 109.7(18) . . ?
C316 O306 K21 113.7(16) . . ?
C316 O306 C317 109.8(17) . . ?
C317 O306 K21 114.0(18) . . ?
N301 C301 H30A 107.5 . . ?
N301 C301 H30B 107.5 . . ?
H30A C301 H30B 107.0 . . ?
C302 C301 N301 119.4(17) . . ?
C302 C301 H30A 107.5 . . ?
C302 C301 H30B 107.5 . . ?
O301 C302 C301 113.3(17) . . ?
O301 C302 H30C 108.9 . . ?
O301 C302 H30D 108.9 . . ?
C301 C302 H30C 108.9 . . ?
C301 C302 H30D 108.9 . . ?
H30C C302 H30D 107.7 . . ?
O301 C303 H30E 109.9 . . ?
O301 C303 H30F 109.9 . . ?
O301 C303 C304 108.8(16) . . ?
H30E C303 H30F 108.3 . . ?
C304 C303 H30E 109.9 . . ?
C304 C303 H30F 109.9 . . ?
O302 C304 C303 110.3(17) . . ?
O302 C304 H30G 109.6 . . ?
O302 C304 H30H 109.6 . . ?
C303 C304 H30G 109.6 . . ?
C303 C304 H30H 109.6 . . ?
H30G C304 H30H 108.1 . . ?
O302 C305 H30I 108.9 . . ?
O302 C305 H30J 108.9 . . ?
O302 C305 C306 113.4(17) . . ?
H30I C305 H30J 107.7 . . ?
C306 C305 H30I 108.9 . . ?
C306 C305 H30J 108.9 . . ?
N302 C306 H30K 107.6 . . ?
N302 C306 H30L 107.6 . . ?
C305 C306 N302 118.8(18) . . ?
C305 C306 H30K 107.6 . . ?
C305 C306 H30L 107.6 . . ?
H30K C306 H30L 107.0 . . ?
N301 C307 H30M 108.6 . . ?
N301 C307 H30N 108.6 . . ?
H30M C307 H30N 107.5 . . ?
C308 C307 N301 114.8(16) . . ?
C308 C307 H30M 108.6 . . ?
C308 C307 H30N 108.6 . . ?
O303 C308 C307 109.1(17) . . ?
O303 C308 H30O 109.9 . . ?
O303 C308 H30P 109.9 . . ?
C307 C308 H30O 109.9 . . ?
C307 C308 H30P 109.9 . . ?
H30O C308 H30P 108.3 . . ?
O303 C309 H30Q 110.1 . . ?
O303 C309 H30R 110.1 . . ?
O303 C309 C310 108.1(17) . . ?
H30Q C309 H30R 108.4 . . ?
C310 C309 H30Q 110.1 . . ?
C310 C309 H30R 110.1 . . ?
O304 C310 C309 108.8(17) . . ?
O304 C310 H31A 109.9 . . ?
O304 C310 H31B 109.9 . . ?
C309 C310 H31A 109.9 . . ?
C309 C310 H31B 109.9 . . ?
H31A C310 H31B 108.3 . . ?
O304 C311 H31C 109.1 . . ?
O304 C311 H31D 109.1 . . ?
O304 C311 C312 112.6(16) . . ?
H31C C311 H31D 107.8 . . ?
C312 C311 H31C 109.1 . . ?
C312 C311 H31D 109.1 . . ?
N302 C312 H31E 107.8 . . ?
N302 C312 H31F 107.8 . . ?
C311 C312 N302 118.0(16) . . ?
C311 C312 H31E 107.8 . . ?
C311 C312 H31F 107.8 . . ?
H31E C312 H31F 107.1 . . ?
N301 C313 H31G 108.3 . . ?
N301 C313 H31H 108.3 . . ?
N301 C313 C314 115.9(16) . . ?
H31G C313 H31H 107.4 . . ?
C314 C313 H31G 108.3 . . ?
C314 C313 H31H 108.3 . . ?
O305 C314 C313 110.3(16) . . ?
O305 C314 H31I 109.6 . . ?
O305 C314 H31J 109.6 . . ?
C313 C314 H31I 109.6 . . ?
C313 C314 H31J 109.6 . . ?
H31I C314 H31J 108.1 . . ?
O305 C315 H31K 110.2 . . ?
O305 C315 H31L 110.2 . . ?
O305 C315 C316 107.7(18) . . ?
H31K C315 H31L 108.5 . . ?
C316 C315 H31K 110.2 . . ?
C316 C315 H31L 110.2 . . ?
O306 C316 C315 108.1(18) . . ?
O306 C316 H31M 110.1 . . ?
O306 C316 H31N 110.1 . . ?
C315 C316 H31M 110.1 . . ?
C315 C316 H31N 110.1 . . ?
H31M C316 H31N 108.4 . . ?
O306 C317 H31O 110.1 . . ?
O306 C317 H31P 110.1 . . ?
O306 C317 C318 107.9(16) . . ?
H31O C317 H31P 108.4 . . ?
C318 C317 H31O 110.1 . . ?
C318 C317 H31P 110.1 . . ?
N302 C318 H31Q 108.9 . . ?
N302 C318 H31R 108.9 . . ?
C317 C318 N302 113.2(16) . . ?
C317 C318 H31Q 108.9 . . ?
C317 C318 H31R 108.9 . . ?
H31Q C318 H31R 107.8 . . ?

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
Fe11 N11 C101 C102 -7.0(14) . . . . ?
Fe11 N11 C101 C106 172.5(9) . . . . ?
Fe11 N11 C112 C107 -171.3(8) . . . . ?
Fe11 N11 C112 C111 5.9(15) . . . . ?
Fe11 N12 C102 C101 4.1(15) . . . . ?
Fe11 N12 C102 C103 -175.3(10) . . . . ?
Fe11 N12 C113 C114 -2.6(18) . . . . ?
Fe11 N12 C113 C118 176.6(9) . . . . ?
Fe12 N13 C103 C102 -165.2(10) . . . . ?
Fe12 N13 C103 C104 13.2(15) . . . . ?
Fe12 N13 C118 C113 164.9(10) . . . . ?
Fe12 N13 C118 C117 -17.3(19) . . . . ?
Fe12 N14 C104 C103 -15.0(15) . . . . ?
Fe12 N14 C104 C105 163.4(10) . . . . ?
Fe12 N14 C119 C120 18(2) . . . . ?
Fe12 N14 C119 C124 -163.5(10) . . . . ?
Fe13 N15 C105 C104 177.2(10) . . . . ?
Fe13 N15 C105 C106 -0.4(15) . . . . ?
Fe13 N15 C124 C119 179.9(9) . . . . ?
Fe13 N15 C124 C123 0.5(18) . . . . ?
Fe13 N16 C106 C101 -174.4(10) . . . . ?
Fe13 N16 C106 C105 4.2(14) . . . . ?
Fe13 N16 C107 C108 -4.1(15) . . . . ?
Fe13 N16 C107 C112 174.0(8) . . . . ?
N11 C101 C102 N12 2.0(18) . . . . ?
N11 C101 C102 C103 -178.5(12) . . . . ?
N11 C101 C106 N16 -0.7(19) . . . . ?
N11 C101 C106 C105 -179.2(12) . . . . ?
N12 C102 C103 N13 -5(2) . . . . ?
N12 C102 C103 C104 176.8(12) . . . . ?
N12 C113 C114 C115 179.3(13) . . . . ?
N12 C113 C118 N13 0.8(19) . . . . ?
N12 C113 C118 C117 -177.0(11) . . . . ?
N13 C103 C104 N14 1.1(19) . . . . ?
N13 C103 C104 C105 -177.3(13) . . . . ?
N14 C104 C105 N15 5(2) . . . . ?
N14 C104 C105 C106 -177.2(12) . . . . ?
N14 C119 C120 C121 177.8(13) . . . . ?
N14 C119 C124 N15 1(2) . . . . ?
N14 C119 C124 C123 -179.3(12) . . . . ?
N15 C105 C106 N16 -2.6(18) . . . . ?
N15 C105 C106 C101 176.0(12) . . . . ?
N16 C107 C108 C109 177.7(10) . . . . ?
N16 C107 C112 N11 0.5(16) . . . . ?
N16 C107 C112 C111 -176.6(10) . . . . ?
C101 N11 C112 C107 2.6(16) . . . . ?
C101 N11 C112 C111 179.7(10) . . . . ?
C101 C102 C103 N13 175.7(12) . . . . ?
C101 C102 C103 C104 -3(2) . . . . ?
C102 N12 C113 C114 -178.7(12) . . . . ?
C102 N12 C113 C118 0.5(18) . . . . ?
C102 C101 C106 N16 178.8(12) . . . . ?
C102 C101 C106 C105 0.3(19) . . . . ?
C102 C103 C104 N14 179.5(13) . . . . ?
C102 C103 C104 C105 1(2) . . . . ?
C103 N13 C118 C113 -4.0(19) . . . . ?
C103 N13 C118 C117 173.8(12) . . . . ?
C103 C104 C105 N15 -176.5(12) . . . . ?
C103 C104 C105 C106 1.1(19) . . . . ?
C104 N14 C119 C120 -176.5(13) . . . . ?
C104 N14 C119 C124 1.7(19) . . . . ?
C104 C105 C106 N16 179.6(11) . . . . ?
C104 C105 C106 C101 -1.8(19) . . . . ?
C105 N15 C124 C119 -1.2(18) . . . . ?
C105 N15 C124 C123 179.4(12) . . . . ?
C106 N16 C107 C108 178.3(10) . . . . ?
C106 N16 C107 C112 -3.6(16) . . . . ?
C106 C101 C102 N12 -177.5(12) . . . . ?
C106 C101 C102 C103 1.9(19) . . . . ?
C107 N16 C106 C101 3.7(18) . . . . ?
C107 N16 C106 C105 -177.7(10) . . . . ?
C107 C108 C109 C110 -0.3(17) . . . . ?
C108 C107 C112 N11 178.6(10) . . . . ?
C108 C107 C112 C111 1.5(15) . . . . ?
C108 C109 C110 C111 -0.1(18) . . . . ?
C109 C110 C111 C112 1.2(16) . . . . ?
C110 C111 C112 N11 -179.1(10) . . . . ?
C110 C111 C112 C107 -1.9(15) . . . . ?
C112 N11 C101 C102 178.0(11) . . . . ?
C112 N11 C101 C106 -2.5(17) . . . . ?
C112 C107 C108 C109 -0.4(16) . . . . ?
C113 N12 C102 C101 -179.1(11) . . . . ?
C113 N12 C102 C103 1.5(19) . . . . ?
C113 C114 C115 C116 -2(2) . . . . ?
C114 C113 C118 N13 -180.0(12) . . . . ?
C114 C113 C118 C117 2.2(19) . . . . ?
C114 C115 C116 C117 2(2) . . . . ?
C115 C116 C117 C118 1(2) . . . . ?
C116 C117 C118 N13 179.6(12) . . . . ?
C116 C117 C118 C113 -2.5(19) . . . . ?
C118 N13 C103 C102 6(2) . . . . ?
C118 N13 C103 C104 -175.7(12) . . . . ?
C118 C113 C114 C115 0(2) . . . . ?
C119 N14 C104 C103 176.8(12) . . . . ?
C119 N14 C104 C105 -4.8(19) . . . . ?
C119 C120 C121 C122 1(2) . . . . ?
C120 C119 C124 N15 179.5(12) . . . . ?
C120 C119 C124 C123 -1(2) . . . . ?
C120 C121 C122 C123 0(2) . . . . ?
C121 C122 C123 C124 -1(2) . . . . ?
C122 C123 C124 N15 -178.8(12) . . . . ?
C122 C123 C124 C119 2(2) . . . . ?
C124 N15 C105 C104 -1.9(19) . . . . ?
C124 N15 C105 C106 -179.5(11) . . . . ?
C124 C119 C120 C121 0(2) . . . . ?
K31 N201 C201 C202 -49(2) . . . . ?
K31 N201 C207 C208 -53(2) . . . . ?
K31 N201 C213 C214 -51(3) . . . . ?
K31 N202 C206 C205 -48(3) . . . . ?
K31 N202 C212 C211 -54(2) . . . . ?
K31 N202 C218 C217 -46(3) . . . . ?
K31 O201 C202 C201 -38(3) . . . . ?
K31 O201 C203 C204 -46(4) . . . . ?
K31 O202 C204 C203 -32(4) . . . . ?
K31 O202 C205 C206 -21(3) . . . . ?
K31 O203 C208 C207 -35(3) . . . . ?
K31 O203 C209 C210 -32(4) . . . . ?
K31 O204 C210 C209 -34(4) . . . . ?
K31 O204 C211 C212 -29(3) . . . . ?
K31 O205 C214 C213 -27(3) . . . . ?
K31 O205 C215 C216 -16(5) . . . . ?
K31 O206 C216 C215 -41(4) . . . . ?
K31 O206 C217 C218 -31(3) . . . . ?
K31 C207 C208 O203 22.5(18) . . . . ?
N201 C201 C202 O201 55(3) . . . . ?
N201 C207 C208 O203 62(3) . . . . ?
N201 C213 C214 O205 54(3) . . . . ?
O201 C203 C204 O202 48(4) . . . . ?
O202 C205 C206 N202 47(4) . . . . ?
O203 C209 C210 O204 43(5) . . . . ?
O204 C211 C212 K31 20(2) . . . . ?
O204 C211 C212 N202 58(3) . . . . ?
O205 C215 C216 O206 36(5) . . . . ?
O206 C217 C218 N202 52(3) . . . . ?
C201 N201 C207 K31 122.9(19) . . . . ?
C201 N201 C207 C208 70(3) . . . . ?
C201 N201 C213 C214 -176(2) . . . . ?
C202 O201 C203 C204 160(3) . . . . ?
C203 O201 C202 C201 115(3) . . . . ?
C204 O202 C205 C206 132(3) . . . . ?
C205 O202 C204 C203 175(3) . . . . ?
C206 N202 C212 K31 -120.5(19) . . . . ?
C206 N202 C212 C211 -174(2) . . . . ?
C206 N202 C218 C217 76(3) . . . . ?
C207 N201 C201 C202 -166(2) . . . . ?
C207 N201 C213 C214 65(3) . . . . ?
C208 O203 C209 C210 174(3) . . . . ?
C209 O203 C208 C207 120(3) . . . . ?
C210 O204 C211 C212 116(3) . . . . ?
C211 O204 C210 C209 -179(3) . . . . ?
C212 N202 C206 C205 70(3) . . . . ?
C212 N202 C218 C217 -164(3) . . . . ?
C213 N201 C201 C202 73(3) . . . . ?
C213 N201 C207 K31 -118.7(19) . . . . ?
C213 N201 C207 C208 -172(2) . . . . ?
C214 O205 C215 C216 180(3) . . . . ?
C215 O205 C214 C213 137(3) . . . . ?
C216 O206 C217 C218 119(3) . . . . ?
C217 O206 C216 C215 170(3) . . . . ?
C218 N202 C206 C205 -171(3) . . . . ?
C218 N202 C212 K31 120.6(19) . . . . ?
C218 N202 C212 C211 67(3) . . . . ?
K21 N301 C301 C302 -29(3) . . . . ?
K21 N301 C307 C308 -27(2) . . . . ?
K21 N301 C313 C314 -39(2) . . . . ?
K21 N302 C306 C305 -29(3) . . . . ?
K21 N302 C312 C311 -36(2) . . . . ?
K21 N302 C318 C317 -25(2) . . . . ?
K21 O301 C302 C301 -45(3) . . . . ?
K21 O301 C303 C304 51(3) . . . . ?
K21 O302 C304 C303 39(3) . . . . ?
K21 O302 C305 C306 -47(4) . . . . ?
K21 O303 C308 C307 -61(3) . . . . ?
K21 O303 C309 C310 41(3) . . . . ?
K21 O304 C310 C309 54(3) . . . . ?
K21 O304 C311 C312 -47(3) . . . . ?
K21 O305 C314 C313 -53(3) . . . . ?
K21 O305 C315 C316 59(3) . . . . ?
K21 O306 C316 C315 46(3) . . . . ?
K21 O306 C317 C318 -63(3) . . . . ?
N301 C301 C302 O301 51(3) . . . . ?
N301 C307 C308 O303 59(3) . . . . ?
N301 C313 C314 O305 64(3) . . . . ?
O301 C303 C304 O302 -58(4) . . . . ?
O302 C305 C306 N302 52(4) . . . . ?
O303 C309 C310 O304 -62(4) . . . . ?
O304 C311 C312 N302 58(3) . . . . ?
O305 C315 C316 O306 -73(4) . . . . ?
O306 C317 C318 N302 57(3) . . . . ?
C301 N301 C307 C308 -150(2) . . . . ?
C301 N301 C313 C314 82(2) . . . . ?
C302 O301 C303 C304 -175(2) . . . . ?
C303 O301 C302 C301 -179(3) . . . . ?
C304 O302 C305 C306 169(3) . . . . ?
C305 O302 C304 C303 -178(3) . . . . ?
C306 N302 C312 C311 84(2) . . . . ?
C306 N302 C318 C317 -149(2) . . . . ?
C307 N301 C301 C302 94(3) . . . . ?
C307 N301 C313 C314 -160.7(19) . . . . ?
C308 O303 C309 C310 175(3) . . . . ?
C309 O303 C308 C307 164(2) . . . . ?
C310 O304 C311 C312 178(3) . . . . ?
C311 O304 C310 C309 -171(3) . . . . ?
C312 N302 C306 C305 -147(2) . . . . ?
C312 N302 C318 C317 95(2) . . . . ?
C313 N301 C301 C302 -149(2) . . . . ?
C313 N301 C307 C308 93(3) . . . . ?
C314 O305 C315 C316 -173(3) . . . . ?
C315 O305 C314 C313 -178(3) . . . . ?
C316 O306 C317 C318 168(3) . . . . ?
C317 O306 C316 C315 175(3) . . . . ?
C318 N302 C306 C305 97(3) . . . . ?
C318 N302 C312 C311 -160.5(19) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 396.3 113.3 '2 C6H14'

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATNA-2FeCl2-2CrypyK-3DCB
_database_code_depnum_ccdc_archive 'CCDC 2370274'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-18
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaazatrinaphthylene dianion with two iron (II) chlorides with two cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C24 H12 N6 Fe2 Cl4, 2(C18 H36 N2 O6 K), 3(C6 H4 Cl2)'
_chemical_formula_sum            'C78 H96 Cl10 Fe2 K2 N10 O12'
_chemical_formula_weight         1910.04

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   18.8633(4)
_cell_length_b                   21.2471(3)
_cell_length_c                   23.6207(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.108(2)
_cell_angle_gamma                90
_cell_volume                     8770.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23795
_cell_measurement_theta_min      1.9800
_cell_measurement_theta_max      28.2740

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             3960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   0.674
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_T_min  0.89932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            41619
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10795
_reflns_number_gt                9722
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0371P)²+10.3024P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10795
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_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
Fe Fe 0.69817(2) 0.93632(2) 0.80364(2) 0.01826(5) Uani 1 1 d . . . . .
Cl1 Cl 0.74973(2) 0.89027(2) 0.74162(2) 0.02683(8) Uani 1 1 d . . . . .
Cl2 Cl 0.75635(2) 0.92003(2) 0.90500(2) 0.02561(8) Uani 1 1 d . . . . .
N11 N 0.65724(6) 1.02893(5) 0.78535(5) 0.0169(2) Uani 1 1 d . . . . .
N12 N 0.58183(6) 0.92113(5) 0.77064(5) 0.0171(2) Uani 1 1 d . . . . .
N13 N 0.57662(6) 1.14606(5) 0.76034(5) 0.0180(2) Uani 1 1 d . . . . .
C101 C 0.54144(7) 1.09172(6) 0.75736(6) 0.0159(2) Uani 1 1 d . . . . .
C102 C 0.58044(7) 1.03292(6) 0.76819(5) 0.0159(2) Uani 1 1 d . . . . .
C103 C 0.54009(7) 0.97459(6) 0.75994(6) 0.0154(2) Uani 1 1 d . . . . .
C104 C 0.65453(8) 1.14296(6) 0.77575(6) 0.0182(2) Uani 1 1 d . . . . .
C105 C 0.69548(7) 1.08519(7) 0.78937(6) 0.0179(2) Uani 1 1 d . . . . .
C106 C 0.54041(7) 0.86498(6) 0.75999(6) 0.0170(2) Uani 1 1 d . . . . .
C107 C 0.69484(8) 1.19961(7) 0.77917(6) 0.0227(3) Uani 1 1 d . . . . .
H107 H 0.6678 1.2384 0.7697 0.027 Uiso 1 1 calc R U . . .
C108 C 0.77300(8) 1.19903(7) 0.79614(7) 0.0263(3) Uani 1 1 d . . . . .
H108 H 0.7998 1.2374 0.7983 0.032 Uiso 1 1 calc R U . . .
C109 C 0.81324(8) 1.14203(8) 0.81022(7) 0.0269(3) Uani 1 1 d . . . . .
H109 H 0.8673 1.1421 0.8225 0.032 Uiso 1 1 calc R U . . .
C110 C 0.77523(8) 1.08586(7) 0.80641(6) 0.0232(3) Uani 1 1 d . . . . .
H110 H 0.8031 1.0475 0.8153 0.028 Uiso 1 1 calc R U . . .
C111 C 0.57932(8) 0.80745(6) 0.76907(6) 0.0202(3) Uani 1 1 d . . . . .
H111 H 0.6335 0.8071 0.7820 0.024 Uiso 1 1 calc R U . . .
C112 C 0.53973(8) 0.75086(7) 0.75943(6) 0.0227(3) Uani 1 1 d . . . . .
H112 H 0.5668 0.7121 0.7657 0.027 Uiso 1 1 calc R U . . .
K K 0.52682(2) 0.15003(2) 0.55192(2) 0.01812(6) Uani 1 1 d . . . . .
N21 N 0.35881(7) 0.14011(6) 0.53177(5) 0.0247(3) Uani 1 1 d . . . . .
N22 N 0.69403(7) 0.15629(6) 0.57119(6) 0.0243(2) Uani 1 1 d . . . . .
O21 O 0.47285(6) 0.04311(5) 0.59104(5) 0.0243(2) Uani 1 1 d . . . . .
O22 O 0.62324(6) 0.03783(5) 0.58715(4) 0.0235(2) Uani 1 1 d . . . . .
O23 O 0.41347(6) 0.15775(5) 0.43181(4) 0.0252(2) Uani 1 1 d . . . . .
O24 O 0.56789(6) 0.18904(5) 0.45686(4) 0.0238(2) Uani 1 1 d . . . . .
O25 O 0.45669(6) 0.24569(5) 0.59334(5) 0.0242(2) Uani 1 1 d . . . . .
O26 O 0.61953(6) 0.23895(5) 0.63087(5) 0.0251(2) Uani 1 1 d . . . . .
C201 C 0.35044(9) 0.08952(8) 0.57122(7) 0.0282(3) Uani 1 1 d . . . . .
H20A H 0.2954 0.0794 0.5588 0.034 Uiso 1 1 calc R U . . .
H20B H 0.3689 0.1050 0.6139 0.034 Uiso 1 1 calc R U . . .
C202 C 0.39303(9) 0.03005(7) 0.56942(7) 0.0285(3) Uani 1 1 d . . . . .
H20C H 0.3829 -0.0025 0.5954 0.034 Uiso 1 1 calc R U . . .
H20D H 0.3753 0.0139 0.5270 0.034 Uiso 1 1 calc R U . . .
C203 C 0.51494(10) -0.01355(7) 0.59558(8) 0.0302(3) Uani 1 1 d . . . . .
H20E H 0.5034 -0.0311 0.5543 0.036 Uiso 1 1 calc R U . . .
H20F H 0.4995 -0.0449 0.6198 0.036 Uiso 1 1 calc R U . . .
C204 C 0.59839(10) -0.00102(7) 0.62545(7) 0.0299(3) Uani 1 1 d . . . . .
H20G H 0.6093 0.0202 0.6651 0.036 Uiso 1 1 calc R U . . .
H20H H 0.6268 -0.0413 0.6333 0.036 Uiso 1 1 calc R U . . .
C205 C 0.70327(9) 0.04887(8) 0.61531(7) 0.0299(3) Uani 1 1 d . . . . .
H20I H 0.7314 0.0086 0.6202 0.036 Uiso 1 1 calc R U . . .
H20J H 0.7155 0.0675 0.6563 0.036 Uiso 1 1 calc R U . . .
C206 C 0.72731(9) 0.09314(8) 0.57607(8) 0.0295(3) Uani 1 1 d . . . . .
H20K H 0.7838 0.0968 0.5933 0.035 Uiso 1 1 calc R U . . .
H20L H 0.7121 0.0749 0.5346 0.035 Uiso 1 1 calc R U . . .
C207 C 0.31591(9) 0.12523(9) 0.46711(7) 0.0335(4) Uani 1 1 d . . . . .
H20M H 0.2605 0.1290 0.4585 0.040 Uiso 1 1 calc R U . . .
H20N H 0.3262 0.0810 0.4596 0.040 Uiso 1 1 calc R U . . .
C208 C 0.33553(9) 0.16707(9) 0.42353(7) 0.0336(4) Uani 1 1 d . . . . .
H20O H 0.3021 0.1569 0.3809 0.040 Uiso 1 1 calc R U . . .
H20P H 0.3270 0.2117 0.4313 0.040 Uiso 1 1 calc R U . . .
C209 C 0.43473(9) 0.20085(7) 0.39468(7) 0.0280(3) Uani 1 1 d . . . . .
H20Q H 0.4344 0.2443 0.4098 0.034 Uiso 1 1 calc R U . . .
H20R H 0.3971 0.1987 0.3521 0.034 Uiso 1 1 calc R U . . .
C210 C 0.51261(9) 0.18557(7) 0.39609(6) 0.0262(3) Uani 1 1 d . . . . .
H21A H 0.5125 0.1427 0.3797 0.031 Uiso 1 1 calc R U . . .
H21B H 0.5264 0.2156 0.3698 0.031 Uiso 1 1 calc R U . . .
C211 C 0.64133(9) 0.17076(8) 0.45846(7) 0.0293(3) Uani 1 1 d . . . . .
H21C H 0.6517 0.1917 0.4249 0.035 Uiso 1 1 calc R U . . .
H21D H 0.6426 0.1247 0.4527 0.035 Uiso 1 1 calc R U . . .
C212 C 0.70120(9) 0.18917(8) 0.51895(8) 0.0312(3) Uani 1 1 d . . . . .
H21E H 0.7524 0.1803 0.5182 0.037 Uiso 1 1 calc R U . . .
H21F H 0.6978 0.2351 0.5247 0.037 Uiso 1 1 calc R U . . .
C213 C 0.33247(9) 0.19974(8) 0.54830(7) 0.0304(3) Uani 1 1 d . . . . .
H21G H 0.2846 0.1921 0.5552 0.036 Uiso 1 1 calc R U . . .
H21H H 0.3206 0.2294 0.5136 0.036 Uiso 1 1 calc R U . . .
C214 C 0.39010(9) 0.22995(8) 0.60471(7) 0.0283(3) Uani 1 1 d . . . . .
H21I H 0.3679 0.2684 0.6152 0.034 Uiso 1 1 calc R U . . .
H21J H 0.4035 0.2005 0.6396 0.034 Uiso 1 1 calc R U . . .
C215 C 0.50901(10) 0.28027(8) 0.64332(7) 0.0311(3) Uani 1 1 d . . . . .
H21K H 0.5229 0.2551 0.6812 0.037 Uiso 1 1 calc R U . . .
H21L H 0.4845 0.3197 0.6491 0.037 Uiso 1 1 calc R U . . .
C216 C 0.57946(10) 0.29563(7) 0.63149(8) 0.0315(3) Uani 1 1 d . . . . .
H21M H 0.5653 0.3174 0.5917 0.038 Uiso 1 1 calc R U . . .
H21N H 0.6127 0.3241 0.6638 0.038 Uiso 1 1 calc R U . . .
C217 C 0.69404(9) 0.25234(8) 0.63217(8) 0.0319(3) Uani 1 1 d . . . . .
H21O H 0.7243 0.2745 0.6706 0.038 Uiso 1 1 calc R U . . .
H21P H 0.6903 0.2800 0.5974 0.038 Uiso 1 1 calc R U . . .
C218 C 0.73305(9) 0.19166(8) 0.62806(7) 0.0307(3) Uani 1 1 d . . . . .
H21Q H 0.7859 0.2012 0.6315 0.037 Uiso 1 1 calc R U . . .
H21R H 0.7365 0.1647 0.6632 0.037 Uiso 1 1 calc R U . . .
Cl31 Cl 1.06534(3) 0.16082(2) 0.95416(2) 0.04504(11) Uani 1 1 d . . . . .
Cl32 Cl 0.91891(3) 0.13995(2) 0.98602(2) 0.03723(10) Uani 1 1 d . . . . .
C31S C 1.01604(9) 0.09008(7) 0.93764(7) 0.0292(3) Uani 1 1 d . . . . .
C32S C 0.95174(9) 0.08105(7) 0.95118(7) 0.0263(3) Uani 1 1 d . . . . .
C33S C 0.91262(9) 0.02436(7) 0.93754(7) 0.0268(3) Uani 1 1 d . . . . .
H33S H 0.8685 0.0182 0.9471 0.032 Uiso 1 1 calc R U . . .
C34S C 0.93820(9) -0.02327(7) 0.90985(7) 0.0296(3) Uani 1 1 d . . . . .
H34S H 0.9114 -0.0621 0.9002 0.035 Uiso 1 1 calc R U . . .
C35S C 1.00256(10) -0.01435(8) 0.89634(7) 0.0328(3) Uani 1 1 d . . . . .
H35S H 1.0199 -0.0471 0.8773 0.039 Uiso 1 1 calc R U . . .
C36S C 1.04204(10) 0.04235(8) 0.91044(8) 0.0334(3) Uani 1 1 d . . . . .
H36S H 1.0866 0.0484 0.9015 0.040 Uiso 1 1 calc R U . . .
Cl41 Cl 0.58987(3) 0.57617(2) 0.77209(2) 0.04972(13) Uani 1 1 d . . . . .
C41S C 0.53943(9) 0.50629(7) 0.75935(7) 0.0270(3) Uani 1 1 d . . . . .
C42S C 0.57908(10) 0.45011(9) 0.76846(8) 0.0344(4) Uani 1 1 d . . . . .
H42S H 0.6332 0.4500 0.7811 0.041 Uiso 1 1 calc R U . . .
C43S C 0.53943(12) 0.39433(9) 0.75901(8) 0.0431(4) Uani 1 1 d . . . . .
H43S H 0.5663 0.3555 0.7649 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N12 2.0593(11) . ?
Fe N11 2.0985(11) . ?
Fe Cl2 2.2536(4) . ?
Fe Cl1 2.2631(4) . ?
N11 C102 1.3521(16) . ?
N11 C105 1.3810(17) . ?
N12 C103 1.3506(17) . ?
N12 C106 1.3960(17) . ?
N13 C101 1.3203(17) . ?
N13 C104 1.3763(17) . ?
C101 C102 1.4234(18) . ?
C101 C101 1.468(2) 2_656 ?
C102 C103 1.4286(18) . ?
C103 C103 1.405(2) 2_656 ?
C104 C107 1.4097(19) . ?
C104 C105 1.4212(19) . ?
C105 C110 1.4033(18) . ?
C106 C111 1.4001(18) . ?
C106 C106 1.416(3) 2_656 ?
C107 C108 1.375(2) . ?
C108 C109 1.401(2) . ?
C109 C110 1.378(2) . ?
C111 C112 1.388(2) . ?
C112 C112 1.394(3) 2_656 ?
K O24 2.7637(10) . ?
K O26 2.7660(10) . ?
K O21 2.7856(10) . ?
K O25 2.7952(11) . ?
K O23 2.8429(10) . ?
K O22 2.9231(10) . ?
K N22 3.0154(13) . ?
K N21 3.0297(13) . ?
N21 C213 1.466(2) . ?
N21 C207 1.4688(19) . ?
N21 C201 1.469(2) . ?
N22 C206 1.467(2) . ?
N22 C212 1.468(2) . ?
N22 C218 1.4719(19) . ?
O21 C202 1.4234(18) . ?
O21 C203 1.4236(18) . ?
O22 C205 1.4216(18) . ?
O22 C204 1.4278(18) . ?
O23 C208 1.4222(19) . ?
O23 C209 1.4258(18) . ?
O24 C210 1.4235(18) . ?
O24 C211 1.4256(18) . ?
O25 C214 1.4196(19) . ?
O25 C215 1.4248(18) . ?
O26 C217 1.4230(19) . ?
O26 C216 1.4248(18) . ?
C201 C202 1.506(2) . ?
C203 C204 1.487(2) . ?
C205 C206 1.505(2) . ?
C207 C208 1.508(2) . ?
C209 C210 1.493(2) . ?
C211 C212 1.502(2) . ?
C213 C214 1.510(2) . ?
C215 C216 1.493(3) . ?
C217 C218 1.506(2) . ?
Cl31 C31S 1.7330(16) . ?
Cl32 C32S 1.7351(16) . ?
C31S C32S 1.379(2) . ?
C31S C36S 1.385(2) . ?
C32S C33S 1.386(2) . ?
C33S C34S 1.387(2) . ?
C34S C35S 1.380(2) . ?
C35S C36S 1.389(2) . ?
Cl41 C41S 1.7276(16) . ?
C41S C42S 1.382(2) . ?
C41S C41S 1.383(3) 2_656 ?
C42S C43S 1.374(3) . ?
C43S C43S 1.385(4) 2_656 ?

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
N12 Fe N11 79.15(4) . . ?
N12 Fe Cl2 113.68(3) . . ?
N11 Fe Cl2 110.92(3) . . ?
N12 Fe Cl1 110.10(3) . . ?
N11 Fe Cl1 119.12(3) . . ?
Cl2 Fe Cl1 117.726(15) . . ?
C102 N11 C105 116.06(11) . . ?
C102 N11 Fe 112.97(9) . . ?
C105 N11 Fe 130.95(9) . . ?
C103 N12 C106 115.96(11) . . ?
C103 N12 Fe 113.71(8) . . ?
C106 N12 Fe 130.28(9) . . ?
C101 N13 C104 115.94(11) . . ?
N13 C101 C102 122.87(11) . . ?
N13 C101 C101 118.79(7) . 2_656 ?
C102 C101 C101 118.34(7) . 2_656 ?
N11 C102 C101 122.13(12) . . ?
N11 C102 C103 116.24(11) . . ?
C101 C102 C103 121.61(11) . . ?
N12 C103 C103 122.75(7) . 2_656 ?
N12 C103 C102 117.45(11) . . ?
C103 C103 C102 119.79(7) 2_656 . ?
N13 C104 C107 118.27(12) . . ?
N13 C104 C105 122.45(12) . . ?
C107 C104 C105 119.27(12) . . ?
N11 C105 C110 120.28(13) . . ?
N11 C105 C104 120.45(12) . . ?
C110 C105 C104 119.27(13) . . ?
N12 C106 C111 119.53(12) . . ?
N12 C106 C106 121.29(7) . 2_656 ?
C111 C106 C106 119.18(8) . 2_656 ?
C108 C107 C104 120.34(14) . . ?
C107 C108 C109 120.18(14) . . ?
C110 C109 C108 120.74(13) . . ?
C109 C110 C105 120.18(14) . . ?
C112 C111 C106 120.83(13) . . ?
C111 C112 C112 119.99(8) . 2_656 ?
O24 K O26 92.49(3) . . ?
O24 K O21 139.75(3) . . ?
O26 K O21 123.41(3) . . ?
O24 K O25 112.37(3) . . ?
O26 K O25 61.95(3) . . ?
O21 K O25 101.35(3) . . ?
O24 K O23 60.48(3) . . ?
O26 K O23 132.90(3) . . ?
O21 K O23 98.43(3) . . ?
O25 K O23 91.73(3) . . ?
O24 K O22 98.12(3) . . ?
O26 K O22 101.38(3) . . ?
O21 K O22 60.42(3) . . ?
O25 K O22 145.00(3) . . ?
O23 K O22 119.00(3) . . ?
O24 K N22 60.81(3) . . ?
O26 K N22 60.53(3) . . ?
O21 K N22 118.56(3) . . ?
O25 K N22 121.40(3) . . ?
O23 K N22 119.94(3) . . ?
O22 K N22 59.31(3) . . ?
O24 K N21 119.32(3) . . ?
O26 K N21 120.80(3) . . ?
O21 K N21 60.27(3) . . ?
O25 K N21 60.04(3) . . ?
O23 K N21 59.86(3) . . ?
O22 K N21 119.34(3) . . ?
N22 K N21 178.50(4) . . ?
C213 N21 C207 110.70(13) . . ?
C213 N21 C201 109.58(12) . . ?
C207 N21 C201 110.69(13) . . ?
C213 N21 K 109.71(9) . . ?
C207 N21 K 108.22(9) . . ?
C201 N21 K 107.88(9) . . ?
C206 N22 C212 109.21(12) . . ?
C206 N22 C218 110.06(12) . . ?
C212 N22 C218 110.58(12) . . ?
C206 N22 K 111.33(9) . . ?
C212 N22 K 108.43(9) . . ?
C218 N22 K 107.20(9) . . ?
C202 O21 C203 110.30(12) . . ?
C202 O21 K 120.61(9) . . ?
C203 O21 K 116.84(8) . . ?
C205 O22 C204 110.06(11) . . ?
C205 O22 K 115.85(9) . . ?
C204 O22 K 109.53(8) . . ?
C208 O23 C209 109.96(12) . . ?
C208 O23 K 119.70(8) . . ?
C209 O23 K 111.77(8) . . ?
C210 O24 C211 110.38(11) . . ?
C210 O24 K 118.74(8) . . ?
C211 O24 K 117.62(8) . . ?
C214 O25 C215 110.56(12) . . ?
C214 O25 K 117.64(8) . . ?
C215 O25 K 113.16(9) . . ?
C217 O26 C216 110.75(12) . . ?
C217 O26 K 121.32(9) . . ?
C216 O26 K 112.39(8) . . ?
N21 C201 C202 114.20(12) . . ?
O21 C202 C201 109.25(12) . . ?
O21 C203 C204 110.20(12) . . ?
O22 C204 C203 110.14(12) . . ?
O22 C205 C206 109.14(12) . . ?
N22 C206 C205 113.61(13) . . ?
N21 C207 C208 113.72(14) . . ?
O23 C208 C207 109.31(13) . . ?
O23 C209 C210 110.42(12) . . ?
O24 C210 C209 110.64(12) . . ?
O24 C211 C212 109.24(13) . . ?
N22 C212 C211 113.69(13) . . ?
N21 C213 C214 113.50(12) . . ?
O25 C214 C213 109.13(12) . . ?
O25 C215 C216 110.21(13) . . ?
O26 C216 C215 109.27(13) . . ?
O26 C217 C218 109.28(12) . . ?
N22 C218 C217 114.04(13) . . ?
C32S C31S C36S 120.09(15) . . ?
C32S C31S Cl31 120.85(13) . . ?
C36S C31S Cl31 119.06(13) . . ?
C31S C32S C33S 120.33(15) . . ?
C31S C32S Cl32 120.77(12) . . ?
C33S C32S Cl32 118.90(13) . . ?
C32S C33S C34S 119.65(15) . . ?
C35S C34S C33S 120.11(15) . . ?
C34S C35S C36S 120.17(16) . . ?
C31S C36S C35S 119.65(16) . . ?
C42S C41S C41S 120.25(10) . 2_656 ?
C42S C41S Cl41 119.00(13) . . ?
C41S C41S Cl41 120.75(6) 2_656 . ?
C43S C42S C41S 119.34(17) . . ?
C42S C43S C43S 120.40(11) . 2_656 ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATA-2CoI2-CryptK
_database_code_depnum_ccdc_archive 'CCDC 2370271'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-18
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaaztrianthracene radical anion with two cobalt (II) iodides with cryptand[2.2.2.](K+) counter cation, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H18 N6 Co2 I4, C18 H36 N2 O6 K, C6 H4 Cl2'
_chemical_formula_sum            'C60 H58 Cl2 Co2 I4 K N8 O6'
_chemical_formula_weight         1722.60

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
I I -0.4742 1.8119 '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                   14.1231(3)
_cell_length_b                   14.5435(3)
_cell_length_c                   17.7888(4)
_cell_angle_alpha                69.258(2)
_cell_angle_beta                 72.192(2)
_cell_angle_gamma                87.191(2)
_cell_volume                     3246.04(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    30295
_cell_measurement_theta_min      2.2660
_cell_measurement_theta_max      28.2730

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             1682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.614
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.573
_exptl_absorpt_correction_T_min  0.69498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            57650
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15458
_reflns_number_gt                13571
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx



_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0546P)²+9.7696P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15458
_refine_ls_number_parameters     815
_refine_ls_number_restraints     527
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_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 0.66005(4) 0.81879(3) 0.69059(3) 0.02398(10) Uani 1 1 d . U . . .
Co2 Co 0.39592(4) 0.41476(4) 0.74371(3) 0.02694(11) Uani 1 1 d . U . . .
I1 I 0.84789(2) 0.83556(2) 0.65721(2) 0.04186(8) Uani 1 1 d . U . . .
I2 I 0.56338(2) 0.91054(2) 0.78609(2) 0.03650(7) Uani 1 1 d . U . . .
I3 I 0.43329(2) 0.23912(2) 0.75430(2) 0.04211(8) Uani 1 1 d . U . . .
I4 I 0.22152(2) 0.42703(2) 0.83606(2) 0.03978(8) Uani 1 1 d . U . . .
N11 N 0.6158(2) 0.8471(2) 0.58620(18) 0.0234(5) Uani 1 1 d . U . . .
N12 N 0.6015(2) 0.6845(2) 0.71992(18) 0.0224(5) Uani 1 1 d . U . . .
N13 N 0.4931(2) 0.5118(2) 0.74167(18) 0.0222(5) Uani 1 1 d . U . . .
N14 N 0.4136(2) 0.5120(2) 0.6243(2) 0.0272(5) Uani 1 1 d . U . . .
N15 N 0.4332(2) 0.6807(3) 0.4772(2) 0.0301(6) Uani 1 1 d . U . . .
N16 N 0.5357(2) 0.8483(2) 0.45751(19) 0.0275(6) Uani 1 1 d . U . . .
C101 C 0.5674(3) 0.7683(3) 0.5902(2) 0.0224(6) Uani 1 1 d . U . . .
C102 C 0.5588(3) 0.6800(2) 0.6634(2) 0.0213(6) Uani 1 1 d . U . . .
C103 C 0.5068(3) 0.5951(3) 0.6733(2) 0.0223(6) Uani 1 1 d . U . . .
C104 C 0.4635(3) 0.5945(3) 0.6095(2) 0.0243(6) Uani 1 1 d . U . . .
C105 C 0.4725(3) 0.6798(3) 0.5352(2) 0.0255(6) Uani 1 1 d . U . . .
C106 C 0.5267(3) 0.7697(3) 0.5250(2) 0.0247(6) Uani 1 1 d . U . . .
C107 C 0.5855(3) 0.9303(3) 0.4517(2) 0.0276(6) Uani 1 1 d . U . . .
C108 C 0.6264(3) 0.9316(3) 0.5157(2) 0.0252(6) Uani 1 1 d . U . . .
C109 C 0.5948(3) 0.5988(2) 0.7889(2) 0.0218(6) Uani 1 1 d . U . . .
C110 C 0.5383(3) 0.5122(2) 0.8004(2) 0.0220(6) Uani 1 1 d . U . . .
C111 C 0.3747(3) 0.5088(3) 0.5625(2) 0.0291(6) Uani 1 1 d . U . . .
C112 C 0.3848(3) 0.5943(3) 0.4895(2) 0.0310(7) Uani 1 1 d . U . . .
C113 C 0.5963(3) 1.0151(3) 0.3804(2) 0.0327(7) Uani 1 1 d . U . . .
H113 H 0.5686 1.0148 0.3380 0.039 Uiso 1 1 calc R U . . .
C114 C 0.6474(3) 1.1004(3) 0.3707(2) 0.0330(7) Uani 1 1 d . U . . .
C115 C 0.6614(3) 1.1874(3) 0.2963(3) 0.0418(9) Uani 1 1 d . U . . .
H115 H 0.6348 1.1879 0.2532 0.050 Uiso 1 1 calc R U . . .
C116 C 0.7129(4) 1.2692(3) 0.2879(3) 0.0472(9) Uani 1 1 d . U . . .
H116 H 0.7230 1.3260 0.2382 0.057 Uiso 1 1 calc R U . . .
C117 C 0.7512(4) 1.2711(3) 0.3516(3) 0.0441(9) Uani 1 1 d . U . . .
H117 H 0.7860 1.3292 0.3446 0.053 Uiso 1 1 calc R U . . .
C118 C 0.7389(3) 1.1895(3) 0.4238(3) 0.0376(8) Uani 1 1 d . U . . .
H118 H 0.7648 1.1921 0.4665 0.045 Uiso 1 1 calc R U . . .
C119 C 0.6874(3) 1.1013(3) 0.4353(2) 0.0317(7) Uani 1 1 d . U . . .
C120 C 0.6760(3) 1.0165(3) 0.5075(2) 0.0287(7) Uani 1 1 d . U . . .
H120 H 0.7021 1.0171 0.5506 0.034 Uiso 1 1 calc R U . . .
C121 C 0.6413(3) 0.5966(3) 0.8470(2) 0.0253(7) Uani 1 1 d . U . . .
H121 H 0.6803 0.6531 0.8382 0.030 Uiso 1 1 calc R U . . .
C122 C 0.6322(3) 0.5117(3) 0.9197(2) 0.0250(6) Uani 1 1 d . U . . .
C123 C 0.6770(4) 0.5089(3) 0.9817(3) 0.0349(8) Uani 1 1 d . U . . .
H123 H 0.7169 0.5644 0.9736 0.042 Uiso 1 1 calc R U . . .
C124 C 0.6632(4) 0.4264(3) 1.0534(3) 0.0377(9) Uani 1 1 d . U . . .
H124 H 0.6934 0.4254 1.0946 0.045 Uiso 1 1 calc R U . . .
C125 C 0.6051(3) 0.3441(3) 1.0660(2) 0.0372(8) Uani 1 1 d . U . . .
H125 H 0.5959 0.2878 1.1159 0.045 Uiso 1 1 calc R U . . .
C126 C 0.5611(3) 0.3433(3) 1.0075(2) 0.0324(8) Uani 1 1 d . U . . .
H126 H 0.5221 0.2864 1.0172 0.039 Uiso 1 1 calc R U . . .
C127 C 0.5734(3) 0.4269(3) 0.9322(2) 0.0257(6) Uani 1 1 d . U . . .
C128 C 0.5293(3) 0.4288(3) 0.8713(2) 0.0261(6) Uani 1 1 d . U . . .
H128 H 0.4924 0.3717 0.8787 0.031 Uiso 1 1 calc R U . . .
C129 C 0.3271(3) 0.4222(3) 0.5723(3) 0.0334(7) Uani 1 1 d . U . . .
H129 H 0.3206 0.3654 0.6214 0.040 Uiso 1 1 calc R U . . .
C130 C 0.2886(3) 0.4190(3) 0.5090(3) 0.0347(7) Uani 1 1 d . U . . .
C131 C 0.2417(3) 0.3299(4) 0.5166(3) 0.0408(9) Uani 1 1 d . U . . .
H131 H 0.2371 0.2717 0.5642 0.049 Uiso 1 1 calc R U . . .
C132 C 0.2033(3) 0.3289(4) 0.4550(3) 0.0461(9) Uani 1 1 d . U . . .
H132 H 0.1709 0.2699 0.4608 0.055 Uiso 1 1 calc R U . . .
C133 C 0.2109(3) 0.4137(4) 0.3831(3) 0.0471(9) Uani 1 1 d . U . . .
H133 H 0.1835 0.4112 0.3413 0.056 Uiso 1 1 calc R U . . .
C134 C 0.2569(3) 0.4993(4) 0.3728(3) 0.0439(9) Uani 1 1 d . U . . .
H134 H 0.2623 0.5558 0.3236 0.053 Uiso 1 1 calc R U . . .
C135 C 0.2974(3) 0.5046(4) 0.4361(3) 0.0368(7) Uani 1 1 d . U . . .
C136 C 0.3455(3) 0.5914(4) 0.4267(3) 0.0362(8) Uani 1 1 d . U . . .
H136 H 0.3517 0.6485 0.3778 0.043 Uiso 1 1 calc R U . . .
K2 K 0.11123(6) 0.95138(7) 0.15650(6) 0.03477(18) Uani 1 1 d . U . . .
N21 N 0.2971(3) 0.9327(4) 0.0252(3) 0.0575(8) Uani 1 1 d . U . . .
N22 N -0.0717(3) 0.9669(3) 0.2904(3) 0.0484(7) Uani 1 1 d . U . . .
O21 O 0.2313(3) 1.1231(3) 0.0391(2) 0.0520(7) Uani 1 1 d . U . . .
O22 O 0.0659(2) 1.1327(2) 0.1682(2) 0.0439(6) Uani 1 1 d . U . . .
O23 O 0.2669(4) 0.8508(5) 0.2018(3) 0.0972(16) Uani 1 1 d . U . . .
O24 O 0.0994(3) 0.8620(3) 0.3275(2) 0.0533(7) Uani 1 1 d . U . . .
O25 O 0.0979(3) 0.8568(3) 0.0462(3) 0.0553(8) Uani 1 1 d . U . . .
O26 O -0.0782(2) 0.8941(3) 0.1553(3) 0.0510(8) Uani 1 1 d . U . . .
C201 C 0.3327(5) 1.0308(5) -0.0377(4) 0.0738(14) Uani 1 1 d . U . . .
H20A H 0.2899 1.0505 -0.0750 0.089 Uiso 1 1 calc R U . . .
H20B H 0.4013 1.0279 -0.0732 0.089 Uiso 1 1 calc R U . . .
C202 C 0.3327(4) 1.1084(5) 0.0003(4) 0.0688(17) Uani 1 1 d . U . . .
H20C H 0.3685 1.0866 0.0429 0.083 Uiso 1 1 calc R U . . .
H20D H 0.3666 1.1708 -0.0442 0.083 Uiso 1 1 calc R U . . .
C203 C 0.2261(4) 1.1968(4) 0.0747(3) 0.0440(9) Uani 1 1 d . U . . .
H20E H 0.2657 1.2571 0.0316 0.053 Uiso 1 1 calc R U . . .
H20F H 0.2546 1.1737 0.1221 0.053 Uiso 1 1 calc R U . . .
C204 C 0.1209(4) 1.2199(3) 0.1059(3) 0.0472(9) Uani 1 1 d . U . . .
H20G H 0.1175 1.2717 0.1305 0.057 Uiso 1 1 calc R U . . .
H20H H 0.0923 1.2443 0.0585 0.057 Uiso 1 1 calc R U . . .
C205 C -0.0344(4) 1.1474(4) 0.2100(4) 0.0539(10) Uani 1 1 d . U . . .
H20I H -0.0776 1.1473 0.1755 0.065 Uiso 1 1 calc R U . . .
H20J H -0.0372 1.2119 0.2175 0.065 Uiso 1 1 calc R U . . .
C206 C -0.0702(4) 1.0669(4) 0.2939(4) 0.0553(11) Uani 1 1 d . U . . .
H20K H -0.0270 1.0691 0.3278 0.066 Uiso 1 1 calc R U . . .
H20L H -0.1385 1.0793 0.3235 0.066 Uiso 1 1 calc R U . . .
C207 C 0.3744(4) 0.8895(6) 0.0650(5) 0.0783(14) Uani 1 1 d . U . . .
H20M H 0.4259 0.8650 0.0259 0.094 Uiso 1 1 calc R U . . .
H20N H 0.4068 0.9416 0.0743 0.094 Uiso 1 1 calc R U . . .
C208 C 0.3347(5) 0.8084(7) 0.1457(5) 0.091(2) Uani 1 1 d . U . . .
H20O H 0.2992 0.7566 0.1385 0.109 Uiso 1 1 calc R U . . .
H20P H 0.3893 0.7788 0.1686 0.109 Uiso 1 1 calc R U . . .
C209 C 0.2634(6) 0.8175(8) 0.2778(5) 0.105(3) Uani 1 1 d . U . . .
H20Q H 0.3313 0.8281 0.2796 0.126 Uiso 1 1 calc R U . . .
H20R H 0.2491 0.7453 0.2982 0.126 Uiso 1 1 calc R U . . .
C210 C 0.1946(4) 0.8531(5) 0.3394(4) 0.0579(12) Uani 1 1 d . U . . .
H21A H 0.1887 0.8068 0.3972 0.069 Uiso 1 1 calc R U . . .
H21B H 0.2207 0.9181 0.3334 0.069 Uiso 1 1 calc R U . . .
C211 C 0.0269(4) 0.8876(4) 0.3891(4) 0.0544(10) Uani 1 1 d . U . . .
H21C H 0.0469 0.9523 0.3885 0.065 Uiso 1 1 calc R U . . .
H21D H 0.0202 0.8378 0.4457 0.065 Uiso 1 1 calc R U . . .
C212 C -0.0710(4) 0.8929(5) 0.3712(4) 0.0573(10) Uani 1 1 d . U . . .
H21E H -0.0898 0.8276 0.3725 0.069 Uiso 1 1 calc R U . . .
H21F H -0.1227 0.9070 0.4171 0.069 Uiso 1 1 calc R U . . .
C213 C 0.2750(4) 0.8671(5) -0.0156(4) 0.0613(14) Uani 1 1 d . U . . .
H21G H 0.2756 0.7977 0.0210 0.074 Uiso 1 1 calc R U . . .
H21H H 0.3282 0.8787 -0.0700 0.074 Uiso 1 1 calc R U . . .
C214 C 0.1758(4) 0.8829(5) -0.0317(4) 0.0604(13) Uani 1 1 d . U . . .
H21I H 0.1732 0.9529 -0.0660 0.072 Uiso 1 1 calc R U . . .
H21J H 0.1674 0.8420 -0.0638 0.072 Uiso 1 1 calc R U . . .
C215 C 0.0022(4) 0.8514(5) 0.0361(4) 0.0616(13) Uani 1 1 d . U . . .
H21K H 0.0009 0.8035 0.0083 0.074 Uiso 1 1 calc R U . . .
H21L H -0.0115 0.9167 -0.0003 0.074 Uiso 1 1 calc R U . . .
C216 C -0.0747(4) 0.8205(4) 0.1191(4) 0.0591(12) Uani 1 1 d . U . . .
H21M H -0.1404 0.8110 0.1128 0.071 Uiso 1 1 calc R U . . .
H21N H -0.0589 0.7571 0.1567 0.071 Uiso 1 1 calc R U . . .
C217 C -0.1530(4) 0.8663(5) 0.2356(4) 0.0621(14) Uani 1 1 d . U . . .
H21O H -0.1355 0.8058 0.2754 0.074 Uiso 1 1 calc R U . . .
H21P H -0.2179 0.8524 0.2300 0.074 Uiso 1 1 calc R U . . .
C218 C -0.1606(3) 0.9488(5) 0.2692(4) 0.0599(13) Uani 1 1 d . U . . .
H22A H -0.1722 1.0101 0.2264 0.072 Uiso 1 1 calc R U . . .
H22B H -0.2193 0.9335 0.3204 0.072 Uiso 1 1 calc R U . . .
Cl1 Cl 1.0971(7) 0.5943(5) 0.5743(4) 0.064(2) Uani 0.25 1 d D U P A 1
Cl2 Cl 1.0079(6) 0.3828(5) 0.6166(5) 0.072(2) Uani 0.25 1 d D U P A 1
C1S C 1.0156(9) 0.5313(5) 0.6736(5) 0.032(3) Uiso 0.25 1 d DG . P A 1
C2S C 0.9788(9) 0.4359(5) 0.6933(4) 0.037(4) Uiso 0.25 1 d DG . P A 1
C3S C 0.9164(11) 0.3840(7) 0.7741(5) 0.070(6) Uiso 0.25 1 d DG U P A 1
H3S H 0.8912 0.3188 0.7876 0.084 Uiso 0.25 1 calc R U P A 1
C4S C 0.8908(11) 0.4275(8) 0.8351(5) 0.046(4) Uiso 0.25 1 d DG U P A 1
H4S H 0.8481 0.3920 0.8902 0.055 Uiso 0.25 1 calc R U P A 1
C5S C 0.9275(11) 0.5229(8) 0.8153(6) 0.047(4) Uiso 0.25 1 d DG U P A 1
H5S H 0.9100 0.5526 0.8570 0.057 Uiso 0.25 1 calc R U P A 1
C6S C 0.9900(11) 0.5748(7) 0.7346(6) 0.129(8) Uiso 0.25 1 d DG U P A 1
H6S H 1.0151 0.6400 0.7211 0.154 Uiso 0.25 1 calc R U P A 1
Cl3 Cl 0.9837(9) 0.5970(6) 0.7564(5) 0.080(2) Uani 0.25 1 d D U P B 2
Cl4 Cl 1.0836(12) 0.6385(8) 0.5630(6) 0.102(5) Uani 0.25 1 d D U P B 2
C11S C 0.9834(11) 0.5049(6) 0.7160(5) 0.044(4) Uiso 0.25 1 d DG . P B 2
C12S C 1.0304(12) 0.5223(8) 0.6307(6) 0.066(6) Uiso 0.25 1 d DG . P B 2
C13S C 1.0280(16) 0.4486(10) 0.5984(7) 0.084(7) Uiso 0.25 1 d DG U P B 2
H13S H 1.0601 0.4605 0.5401 0.101 Uiso 0.25 1 calc R U P B 2
C14S C 0.9785(16) 0.3576(10) 0.6512(10) 0.071(8) Uiso 0.25 1 d DG U P B 2
H14S H 0.9768 0.3073 0.6291 0.085 Uiso 0.25 1 calc R U P B 2
C15S C 0.9315(16) 0.3402(8) 0.7365(9) 0.095(10) Uiso 0.25 1 d DG . P B 2
H15S H 0.8976 0.2780 0.7726 0.113 Uiso 0.25 1 calc R U P B 2
C16S C 0.9339(14) 0.4139(7) 0.7688(7) 0.084(7) Uiso 0.25 1 d DG U P B 2
H16S H 0.9018 0.4020 0.8271 0.100 Uiso 0.25 1 calc R U P B 2
Cl5 Cl 0.9659(9) 0.5989(7) 0.3479(5) 0.137(6) Uani 0.25 1 d D . P C -3
Cl6 Cl 0.9175(10) 0.3748(7) 0.4587(7) 0.130(8) Uani 0.25 1 d D . P C -3
C21S C 0.9899(14) 0.5518(6) 0.4438(8) 0.079(8) Uiso 0.25 1 d DG . P C -3
C22S C 0.9670(14) 0.4527(7) 0.4936(8) 0.062(6) Uiso 0.25 1 d DG . P C -3
C23S C 0.9899(15) 0.4146(9) 0.5690(8) 0.084(9) Uiso 0.25 1 d DG . P C -3
H23S H 0.9743 0.3468 0.6030 0.101 Uiso 0.25 1 calc R U P C -3
C24S C 1.0355(16) 0.4755(13) 0.5947(9) 0.074(6) Uiso 0.25 1 d DG U P C -3
H24S H 1.0511 0.4494 0.6462 0.089 Uiso 0.25 1 calc R U P C -3
C25S C 1.0584(16) 0.5746(12) 0.5449(11) 0.092(12) Uiso 0.25 1 d DG . P C -3
H25S H 1.0896 0.6163 0.5624 0.110 Uiso 0.25 1 calc R U P C -3
C26S C 1.0355(15) 0.6127(9) 0.4694(10) 0.087(9) Uiso 0.25 1 d DG . P C -3
H26S H 1.0511 0.6805 0.4354 0.104 Uiso 0.25 1 calc R U P C -3
Cl7 Cl 1.0411(5) 0.5710(5) 0.9653(4) 0.0304(15) Uani 0.125 1 d D . P D -4
Cl8 Cl 0.9151(6) 0.3689(5) 1.0638(4) 0.039(2) Uani 0.125 1 d D U P D -4
C31S C 0.9821(14) 0.5214(9) 0.9148(5) 0.0324(18) Uiso 0.125 1 d DG U P D -4
C32S C 0.9271(14) 0.4313(9) 0.9582(5) 0.0324(18) Uiso 0.125 1 d DG U P D -4
C33S C 0.8808(15) 0.3915(10) 0.9169(7) 0.0324(18) Uiso 0.125 1 d DG U P D -4
H33S H 0.8433 0.3299 0.9466 0.039 Uiso 0.125 1 calc R U P D -4
C34S C 0.8896(17) 0.4417(12) 0.8323(7) 0.0324(18) Uiso 0.125 1 d DG U P D -4
H34S H 0.8580 0.4145 0.8041 0.039 Uiso 0.125 1 calc R U P D -4
C35S C 0.9446(16) 0.5318(11) 0.7889(6) 0.0324(18) Uiso 0.125 1 d DG U P D -4
H35S H 0.9505 0.5661 0.7310 0.039 Uiso 0.125 1 calc R U P D -4
C36S C 0.9908(15) 0.5716(9) 0.8301(5) 0.0324(18) Uiso 0.125 1 d DG U P D -4
H36S H 1.0284 0.6332 0.8005 0.039 Uiso 0.125 1 calc R U P D -4
Cl9 Cl 0.8578(9) 0.3923(8) 0.8265(7) 0.063(3) Uani 0.125 1 d D . P E -5
Cl10 Cl 0.995(2) 0.5859(13) 0.7600(8) 0.149(9) Uani 0.125 1 d D U P E -5
C41S C 0.9040(13) 0.4239(9) 0.8943(6) 0.0324(18) Uiso 0.125 1 d DG U P E -5
C42S C 0.9573(13) 0.5139(9) 0.8665(8) 0.0324(18) Uiso 0.125 1 d DG U P E -5
C43S C 0.9914(15) 0.5403(12) 0.9220(10) 0.0324(18) Uiso 0.125 1 d DG U P E -5
H43S H 1.0278 0.6017 0.9030 0.039 Uiso 0.125 1 calc R U P E -5
C44S C 0.9723(17) 0.4768(14) 1.0053(9) 0.0324(18) Uiso 0.125 1 d DG U P E -5
H44S H 0.9956 0.4948 1.0432 0.039 Uiso 0.125 1 calc R U P E -5
C45S C 0.9190(16) 0.3868(13) 1.0331(7) 0.0324(18) Uiso 0.125 1 d DG U P E -5
H45S H 0.9059 0.3434 1.0900 0.039 Uiso 0.125 1 calc R U P E -5
C46S C 0.8849(15) 0.3604(10) 0.9776(7) 0.0324(18) Uiso 0.125 1 d DG U P E -5
H46S H 0.8485 0.2989 0.9966 0.039 Uiso 0.125 1 calc R U P E -5


_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 N12 1.986(3) . ?
Co1 N11 2.038(3) . ?
Co1 I1 2.5392(6) . ?
Co1 I2 2.5571(6) . ?
Co2 N13 2.000(3) . ?
Co2 N14 2.039(3) . ?
Co2 I3 2.5351(6) . ?
Co2 I4 2.5470(6) . ?
N11 C101 1.332(5) . ?
N11 C108 1.384(4) . ?
N12 C102 1.341(4) . ?
N12 C109 1.388(4) . ?
N13 C103 1.348(5) . ?
N13 C110 1.383(4) . ?
N14 C104 1.324(5) . ?
N14 C111 1.386(5) . ?
N15 C105 1.309(5) . ?
N15 C112 1.376(5) . ?
N16 C106 1.309(5) . ?
N16 C107 1.370(5) . ?
C101 C106 1.437(5) . ?
C101 C102 1.447(5) . ?
C102 C103 1.397(5) . ?
C103 C104 1.447(5) . ?
C104 C105 1.434(5) . ?
C105 C106 1.473(5) . ?
C107 C113 1.395(5) . ?
C107 C108 1.431(5) . ?
C108 C120 1.390(5) . ?
C109 C121 1.375(5) . ?
C109 C110 1.443(5) . ?
C110 C128 1.381(5) . ?
C111 C129 1.386(6) . ?
C111 C112 1.419(6) . ?
C112 C136 1.404(5) . ?
C113 C114 1.396(6) . ?
C114 C119 1.432(6) . ?
C114 C115 1.438(5) . ?
C115 C116 1.363(8) . ?
C116 C117 1.404(8) . ?
C117 C118 1.375(6) . ?
C118 C119 1.425(6) . ?
C119 C120 1.403(5) . ?
C121 C122 1.413(5) . ?
C122 C123 1.419(5) . ?
C122 C127 1.433(5) . ?
C123 C124 1.375(6) . ?
C124 C125 1.397(7) . ?
C125 C126 1.369(6) . ?
C126 C127 1.424(5) . ?
C127 C128 1.397(5) . ?
C129 C130 1.406(5) . ?
C130 C135 1.422(7) . ?
C130 C131 1.429(6) . ?
C131 C132 1.368(6) . ?
C132 C133 1.407(8) . ?
C133 C134 1.361(7) . ?
C134 C135 1.433(5) . ?
C135 C136 1.396(6) . ?
K2 O23 2.749(4) . ?
K2 O22 2.748(3) . ?
K2 O24 2.807(4) . ?
K2 O25 2.818(3) . ?
K2 O21 2.834(4) . ?
K2 O26 2.849(3) . ?
K2 N22 2.994(4) . ?
K2 N21 3.009(4) . ?
K2 C209 3.538(6) . ?
N21 C201 1.462(9) . ?
N21 C207 1.475(8) . ?
N21 C213 1.480(6) . ?
N22 C212 1.460(8) . ?
N22 C218 1.478(6) . ?
N22 C206 1.478(6) . ?
O21 C203 1.413(5) . ?
O21 C202 1.430(7) . ?
O22 C204 1.419(6) . ?
O22 C205 1.429(6) . ?
O23 C209 1.250(9) . ?
O23 C208 1.445(8) . ?
O24 C211 1.397(7) . ?
O24 C210 1.417(6) . ?
O25 C214 1.418(7) . ?
O25 C215 1.427(6) . ?
O26 C217 1.425(7) . ?
O26 C216 1.424(6) . ?
C201 C202 1.507(7) . ?
C203 C204 1.485(7) . ?
C205 C206 1.487(9) . ?
C207 C208 1.462(12) . ?
C209 C210 1.455(10) . ?
C211 C212 1.504(8) . ?
C213 C214 1.505(8) . ?
C215 C216 1.470(9) . ?
C217 C218 1.504(8) . ?
Cl1 C1S 1.732(5) . ?
Cl2 C2S 1.732(5) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C11S 1.732(5) . ?
Cl4 C12S 1.732(5) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl5 C21S 1.732(5) . ?
Cl6 C22S 1.732(5) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl7 C31S 1.732(5) . ?
Cl8 C32S 1.731(5) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl9 C41S 1.732(5) . ?
Cl10 C42S 1.733(5) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?

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
N12 Co1 N11 82.64(12) . . ?
N12 Co1 I1 116.07(9) . . ?
N11 Co1 I1 113.34(9) . . ?
N12 Co1 I2 114.30(9) . . ?
N11 Co1 I2 112.56(8) . . ?
I1 Co1 I2 114.14(2) . . ?
N13 Co2 N14 82.19(12) . . ?
N13 Co2 I3 123.85(9) . . ?
N14 Co2 I3 115.03(9) . . ?
N13 Co2 I4 110.81(9) . . ?
N14 Co2 I4 108.03(9) . . ?
I3 Co2 I4 112.63(2) . . ?
C101 N11 C108 117.2(3) . . ?
C101 N11 Co1 111.3(2) . . ?
C108 N11 Co1 131.5(3) . . ?
C102 N12 C109 116.9(3) . . ?
C102 N12 Co1 112.1(2) . . ?
C109 N12 Co1 131.0(2) . . ?
C103 N13 C110 116.5(3) . . ?
C103 N13 Co2 111.3(2) . . ?
C110 N13 Co2 131.8(2) . . ?
C104 N14 C111 117.4(3) . . ?
C104 N14 Co2 111.3(2) . . ?
C111 N14 Co2 130.9(3) . . ?
C105 N15 C112 116.8(3) . . ?
C106 N16 C107 117.0(3) . . ?
N11 C101 C106 122.2(3) . . ?
N11 C101 C102 116.5(3) . . ?
C106 C101 C102 121.3(3) . . ?
N12 C102 C103 122.7(3) . . ?
N12 C102 C101 117.3(3) . . ?
C103 C102 C101 120.0(3) . . ?
N13 C103 C102 122.7(3) . . ?
N13 C103 C104 117.2(3) . . ?
C102 C103 C104 120.1(3) . . ?
N14 C104 C105 122.0(3) . . ?
N14 C104 C103 116.5(3) . . ?
C105 C104 C103 121.5(3) . . ?
N15 C105 C104 122.2(4) . . ?
N15 C105 C106 119.4(3) . . ?
C104 C105 C106 118.4(3) . . ?
N16 C106 C101 122.0(3) . . ?
N16 C106 C105 119.3(3) . . ?
C101 C106 C105 118.7(3) . . ?
N16 C107 C113 118.2(4) . . ?
N16 C107 C108 122.4(3) . . ?
C113 C107 C108 119.4(4) . . ?
N11 C108 C120 120.2(3) . . ?
N11 C108 C107 119.2(3) . . ?
C120 C108 C107 120.6(3) . . ?
C121 C109 N12 120.0(3) . . ?
C121 C109 C110 119.8(3) . . ?
N12 C109 C110 120.2(3) . . ?
C128 C110 N13 119.8(3) . . ?
C128 C110 C109 119.3(3) . . ?
N13 C110 C109 120.8(3) . . ?
C129 C111 N14 119.8(4) . . ?
C129 C111 C112 120.8(3) . . ?
N14 C111 C112 119.4(3) . . ?
N15 C112 C136 118.3(4) . . ?
N15 C112 C111 122.1(3) . . ?
C136 C112 C111 119.6(4) . . ?
C107 C113 C114 120.6(4) . . ?
C113 C114 C119 119.6(3) . . ?
C113 C114 C115 121.1(4) . . ?
C119 C114 C115 119.2(4) . . ?
C116 C115 C114 119.9(5) . . ?
C115 C116 C117 121.2(4) . . ?
C118 C117 C116 120.7(5) . . ?
C117 C118 C119 120.6(5) . . ?
C120 C119 C118 121.6(4) . . ?
C120 C119 C114 120.0(4) . . ?
C118 C119 C114 118.4(4) . . ?
C108 C120 C119 119.8(4) . . ?
C109 C121 C122 121.1(3) . . ?
C121 C122 C123 122.0(3) . . ?
C121 C122 C127 118.8(3) . . ?
C123 C122 C127 119.2(3) . . ?
C124 C123 C122 120.5(4) . . ?
C123 C124 C125 120.4(4) . . ?
C126 C125 C124 121.1(4) . . ?
C125 C126 C127 120.5(4) . . ?
C128 C127 C126 122.1(3) . . ?
C128 C127 C122 119.5(3) . . ?
C126 C127 C122 118.3(3) . . ?
C110 C128 C127 121.3(3) . . ?
C111 C129 C130 119.6(4) . . ?
C129 C130 C135 120.0(4) . . ?
C129 C130 C131 120.7(4) . . ?
C135 C130 C131 119.3(4) . . ?
C132 C131 C130 119.7(5) . . ?
C131 C132 C133 121.1(5) . . ?
C134 C133 C132 120.9(4) . . ?
C133 C134 C135 120.2(5) . . ?
C136 C135 C130 119.9(4) . . ?
C136 C135 C134 121.3(5) . . ?
C130 C135 C134 118.8(4) . . ?
C135 C136 C112 120.0(4) . . ?
O23 K2 O22 123.24(16) . . ?
O23 K2 O24 59.52(13) . . ?
O22 K2 O24 93.93(11) . . ?
O23 K2 O25 96.37(14) . . ?
O22 K2 O25 134.84(11) . . ?
O24 K2 O25 127.16(13) . . ?
O23 K2 O21 94.81(17) . . ?
O22 K2 O21 59.45(10) . . ?
O24 K2 O21 126.00(11) . . ?
O25 K2 O21 100.18(11) . . ?
O23 K2 O26 134.40(17) . . ?
O22 K2 O26 97.73(10) . . ?
O24 K2 O26 102.49(12) . . ?
O25 K2 O26 59.52(10) . . ?
O21 K2 O26 125.38(12) . . ?
O23 K2 N22 119.76(15) . . ?
O22 K2 N22 60.77(11) . . ?
O24 K2 N22 60.24(12) . . ?
O25 K2 N22 120.12(11) . . ?
O21 K2 N22 120.16(11) . . ?
O26 K2 N22 61.17(11) . . ?
O23 K2 N21 58.85(15) . . ?
O22 K2 N21 119.86(13) . . ?
O24 K2 N21 118.37(13) . . ?
O25 K2 N21 60.49(11) . . ?
O21 K2 N21 60.53(13) . . ?
O26 K2 N21 119.61(11) . . ?
N22 K2 N21 178.60(15) . . ?
O23 K2 C209 17.88(16) . . ?
O22 K2 C209 115.18(19) . . ?
O24 K2 C209 41.73(15) . . ?
O25 K2 C209 108.71(18) . . ?
O21 K2 C209 104.6(2) . . ?
O26 K2 C209 129.5(2) . . ?
N22 K2 C209 101.93(16) . . ?
N21 K2 C209 76.68(17) . . ?
C201 N21 C207 110.0(5) . . ?
C201 N21 C213 110.2(5) . . ?
C207 N21 C213 108.3(5) . . ?
C201 N21 K2 108.4(3) . . ?
C207 N21 K2 110.1(4) . . ?
C213 N21 K2 109.9(3) . . ?
C212 N22 C218 110.3(4) . . ?
C212 N22 C206 110.4(4) . . ?
C218 N22 C206 110.0(4) . . ?
C212 N22 K2 108.3(3) . . ?
C218 N22 K2 108.9(3) . . ?
C206 N22 K2 108.9(3) . . ?
C203 O21 C202 110.7(4) . . ?
C203 O21 K2 111.3(3) . . ?
C202 O21 K2 115.9(4) . . ?
C204 O22 C205 114.0(4) . . ?
C204 O22 K2 120.8(3) . . ?
C205 O22 K2 119.1(3) . . ?
C209 O23 C208 117.4(6) . . ?
C209 O23 K2 119.7(4) . . ?
C208 O23 K2 119.8(4) . . ?
C211 O24 C210 113.8(4) . . ?
C211 O24 K2 120.2(3) . . ?
C210 O24 K2 112.2(3) . . ?
C214 O25 C215 112.4(4) . . ?
C214 O25 K2 115.9(3) . . ?
C215 O25 K2 116.1(3) . . ?
C217 O26 C216 110.3(4) . . ?
C217 O26 K2 114.0(3) . . ?
C216 O26 K2 113.8(3) . . ?
N21 C201 C202 113.6(5) . . ?
O21 C202 C201 107.8(5) . . ?
O21 C203 C204 110.2(4) . . ?
O22 C204 C203 108.5(4) . . ?
O22 C205 C206 109.1(4) . . ?
N22 C206 C205 114.6(5) . . ?
C208 C207 N21 113.0(5) . . ?
O23 C208 C207 106.1(7) . . ?
O23 C209 C210 121.2(6) . . ?
O23 C209 K2 42.5(3) . . ?
C210 C209 K2 80.3(3) . . ?
O24 C210 C209 110.6(5) . . ?
O24 C211 C212 109.2(4) . . ?
N22 C212 C211 115.0(4) . . ?
N21 C213 C214 112.9(4) . . ?
O25 C214 C213 109.8(5) . . ?
O25 C215 C216 109.7(5) . . ?
O26 C216 C215 109.3(4) . . ?
O26 C217 C218 109.1(5) . . ?
N22 C218 C217 114.2(4) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.06(8) . . ?
C6S C1S Cl1 119.89(8) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S Cl2 119.93(8) . . ?
C1S C2S Cl2 120.04(8) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl3 120.37(17) . . ?
C16S C11S Cl3 119.62(17) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl4 120.12(18) . . ?
C13S C12S Cl4 119.68(18) . . ?
C14S C13S C12S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl5 120.28(17) . . ?
C26S C21S Cl5 119.68(17) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl6 119.73(18) . . ?
C21S C22S Cl6 120.14(18) . . ?
C22S C23S C24S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl7 120.33(17) . . ?
C36S C31S Cl7 119.67(17) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl8 120.20(17) . . ?
C33S C32S Cl8 119.80(17) . . ?
C34S C33S C32S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl9 120.23(17) . . ?
C46S C41S Cl9 119.73(17) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl10 119.6(2) . . ?
C41S C42S Cl10 119.9(2) . . ?
C42S C43S C44S 120.0 . . ?
C45S C44S C43S 120.0 . . ?
C44S C45S C46S 120.0 . . ?
C45S C46S C41S 120.0 . . ?

_refine_diff_density_max         2.537
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATNA-2CoCl2-CryptK-3DCB
_database_code_depnum_ccdc_archive 'CCDC 2370269'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2020-09-15
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaazatriphenylene radical anion with two cobalt (II) chlorides with cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C24 H12 N6 Co2 Cl4, C18 H36 N2 O6 K, 2.5(C6 H4 Cl2)'
_chemical_formula_sum            'C57 H58 Cl9 Co2 K N8 O6'
_chemical_formula_weight         1427.12

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'
Co Co 0.3494 0.9721 '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'
K K 0.2009 0.2494 '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                   13.7417(3)
_cell_length_b                   15.0324(7)
_cell_length_c                   16.9381(7)
_cell_angle_alpha                65.237(4)
_cell_angle_beta                 85.322(3)
_cell_angle_gamma                87.508(3)
_cell_volume                     3166.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    26517
_cell_measurement_theta_min      3.6760
_cell_measurement_theta_max      29.5250

_exptl_crystal_description       bulk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.216
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_T_min  0.90816
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            55448
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15807
_reflns_number_gt                13167
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGx

_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)+(0.0419P)²+3.1085P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15807
_refine_ls_number_parameters     810
_refine_ls_number_restraints     1305
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_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 0.86687(2) 0.07706(2) 0.16234(2) 0.01756(6) Uani 1 1 d . U . . .
Co2 Co 1.32535(2) 0.04951(2) 0.28529(2) 0.02329(7) Uani 1 1 d . U . . .
Cl11 Cl 0.80760(4) 0.22639(4) 0.13212(3) 0.02814(11) Uani 1 1 d . U . . .
Cl12 Cl 0.82171(4) 0.00548(4) 0.08061(3) 0.02798(11) Uani 1 1 d . U . . .
Cl13 Cl 1.40012(4) 0.17167(4) 0.29631(3) 0.03114(12) Uani 1 1 d . U . . .
Cl14 Cl 1.41956(4) -0.05368(6) 0.24983(5) 0.04891(18) Uani 1 1 d . U . . .
N11 N 0.86380(11) -0.01156(11) 0.29476(10) 0.0179(3) Uani 1 1 d . U . . .
N12 N 1.00793(11) 0.08010(12) 0.17659(10) 0.0180(3) Uani 1 1 d . U . . .
N13 N 1.19974(11) 0.07600(12) 0.22933(10) 0.0205(3) Uani 1 1 d . U . . .
N14 N 1.23601(12) -0.02304(12) 0.39533(10) 0.0203(3) Uani 1 1 d . U . . .
N15 N 1.08492(12) -0.11254(12) 0.52607(10) 0.0200(3) Uani 1 1 d . U . . .
N16 N 0.89699(12) -0.11078(12) 0.47437(10) 0.0203(3) Uani 1 1 d . U . . .
C101 C 0.95186(13) -0.01532(13) 0.32477(12) 0.0169(3) Uani 1 1 d . U . . .
C102 C 1.02982(13) 0.03425(14) 0.26073(12) 0.0175(3) Uani 1 1 d . U . . .
C103 C 1.12385(13) 0.03202(14) 0.28620(12) 0.0182(3) Uani 1 1 d . U . . .
C104 C 1.14308(13) -0.02042(14) 0.37721(12) 0.0186(3) Uani 1 1 d . U . . .
C105 C 1.06777(14) -0.06705(14) 0.44248(12) 0.0186(3) Uani 1 1 d . U . . .
C106 C 0.96774(14) -0.06535(14) 0.41544(12) 0.0184(3) Uani 1 1 d . U . . .
C107 C 0.80743(14) -0.10914(14) 0.44456(13) 0.0207(3) Uani 1 1 d . U . . .
C108 C 0.78976(13) -0.05984(14) 0.35419(12) 0.0190(3) Uani 1 1 d . U . . .
C109 C 1.08374(14) 0.12604(14) 0.11637(12) 0.0191(3) Uani 1 1 d . U . . .
C110 C 1.17974(14) 0.12396(14) 0.14250(12) 0.0203(3) Uani 1 1 d . U . . .
C111 C 1.25641(14) -0.07048(14) 0.48058(13) 0.0211(3) Uani 1 1 d . U . . .
C112 C 1.17946(14) -0.11419(14) 0.54605(13) 0.0207(3) Uani 1 1 d . U . . .
C113 C 0.72901(15) -0.15705(15) 0.50536(14) 0.0253(4) Uani 1 1 d . U . . .
H113 H 0.7393 -0.1898 0.5657 0.030 Uiso 1 1 calc R U . . .
C114 C 0.63824(15) -0.15598(16) 0.47698(14) 0.0275(4) Uani 1 1 d . U . . .
H114 H 0.5858 -0.1879 0.5181 0.033 Uiso 1 1 calc R U . . .
C115 C 0.62138(15) -0.10802(16) 0.38731(14) 0.0257(4) Uani 1 1 d . U . . .
H115 H 0.5581 -0.1090 0.3689 0.031 Uiso 1 1 calc R U . . .
C116 C 0.69541(14) -0.06019(15) 0.32696(13) 0.0218(3) Uani 1 1 d . U . . .
H116 H 0.6833 -0.0274 0.2670 0.026 Uiso 1 1 calc R U . . .
C117 C 1.06608(15) 0.17560(15) 0.02774(13) 0.0228(4) Uani 1 1 d . U . . .
H117 H 1.0021 0.1775 0.0096 0.027 Uiso 1 1 calc R U . . .
C118 C 1.14131(15) 0.22133(16) -0.03266(13) 0.0263(4) Uani 1 1 d . U . . .
H118 H 1.1292 0.2541 -0.0926 0.032 Uiso 1 1 calc R U . . .
C119 C 1.23576(16) 0.21999(16) -0.00664(13) 0.0271(4) Uani 1 1 d . U . . .
H119 H 1.2871 0.2522 -0.0490 0.033 Uiso 1 1 calc R U . . .
C120 C 1.25476(15) 0.17221(16) 0.07997(13) 0.0250(4) Uani 1 1 d . U . . .
H120 H 1.3189 0.1721 0.0972 0.030 Uiso 1 1 calc R U . . .
C121 C 1.35326(15) -0.07369(15) 0.50384(14) 0.0247(4) Uani 1 1 d . U . . .
H121 H 1.4048 -0.0462 0.4602 0.030 Uiso 1 1 calc R U . . .
C122 C 1.37215(16) -0.11695(15) 0.59028(14) 0.0261(4) Uani 1 1 d . U . . .
H122 H 1.4371 -0.1190 0.6064 0.031 Uiso 1 1 calc R U . . .
C123 C 1.29618(16) -0.15845(15) 0.65550(14) 0.0254(4) Uani 1 1 d . U . . .
H123 H 1.3106 -0.1867 0.7150 0.030 Uiso 1 1 calc R U . . .
C124 C 1.20184(15) -0.15865(15) 0.63446(13) 0.0232(3) Uani 1 1 d . U . . .
H124 H 1.1518 -0.1885 0.6790 0.028 Uiso 1 1 calc R U . . .
K K 0.54910(3) 0.61672(3) 0.14052(3) 0.02177(9) Uani 1 1 d . U . . .
N21 N 0.40347(12) 0.76756(14) 0.04236(11) 0.0264(3) Uani 1 1 d . U . . .
N22 N 0.70359(13) 0.47320(13) 0.23707(12) 0.0267(3) Uani 1 1 d . U . . .
O21 O 0.54670(12) 0.67693(12) -0.04165(10) 0.0309(3) Uani 1 1 d . U . . .
O22 O 0.66917(12) 0.52120(11) 0.05253(10) 0.0321(3) Uani 1 1 d . U . . .
O23 O 0.54873(10) 0.80076(10) 0.14395(10) 0.0250(3) Uani 1 1 d . U . . .
O24 O 0.70551(10) 0.67689(10) 0.21709(9) 0.0251(3) Uani 1 1 d . U . . .
O25 O 0.34818(11) 0.57380(11) 0.18511(9) 0.0271(3) Uani 1 1 d . U . . .
O26 O 0.49254(11) 0.45243(10) 0.29247(10) 0.0267(3) Uani 1 1 d . U . . .
C201 C 0.42748(16) 0.80147(18) -0.05220(14) 0.0312(4) Uani 1 1 d . U . . .
H20A H 0.4814 0.8490 -0.0701 0.037 Uiso 1 1 calc R U . . .
H20B H 0.3699 0.8361 -0.0836 0.037 Uiso 1 1 calc R U . . .
C202 C 0.45702(17) 0.71986(18) -0.07880(14) 0.0330(4) Uani 1 1 d . U . . .
H20C H 0.4054 0.6696 -0.0581 0.040 Uiso 1 1 calc R U . . .
H20D H 0.4656 0.7458 -0.1431 0.040 Uiso 1 1 calc R U . . .
C203 C 0.58610(19) 0.61062(18) -0.07646(15) 0.0360(4) Uani 1 1 d . U . . .
H20E H 0.5948 0.6447 -0.1408 0.043 Uiso 1 1 calc R U . . .
H20F H 0.5405 0.5557 -0.0613 0.043 Uiso 1 1 calc R U . . .
C204 C 0.68220(19) 0.57207(18) -0.03984(15) 0.0358(4) Uani 1 1 d . U . . .
H20G H 0.7107 0.5271 -0.0649 0.043 Uiso 1 1 calc R U . . .
H20H H 0.7278 0.6270 -0.0555 0.043 Uiso 1 1 calc R U . . .
C205 C 0.75891(18) 0.48159(17) 0.08954(15) 0.0342(4) Uani 1 1 d . U . . .
H20I H 0.8035 0.5353 0.0812 0.041 Uiso 1 1 calc R U . . .
H20J H 0.7906 0.4420 0.0603 0.041 Uiso 1 1 calc R U . . .
C206 C 0.73931(18) 0.41814(16) 0.18578(15) 0.0323(4) Uani 1 1 d . U . . .
H20K H 0.6903 0.3684 0.1931 0.039 Uiso 1 1 calc R U . . .
H20L H 0.8003 0.3830 0.2093 0.039 Uiso 1 1 calc R U . . .
C207 C 0.40501(16) 0.85131(16) 0.06575(15) 0.0293(4) Uani 1 1 d . U . . .
H20M H 0.3663 0.8349 0.1219 0.035 Uiso 1 1 calc R U . . .
H20N H 0.3732 0.9083 0.0208 0.035 Uiso 1 1 calc R U . . .
C208 C 0.50631(16) 0.87959(16) 0.07383(14) 0.0278(4) Uani 1 1 d . U . . .
H20O H 0.5468 0.8938 0.0189 0.033 Uiso 1 1 calc R U . . .
H20P H 0.5032 0.9392 0.0850 0.033 Uiso 1 1 calc R U . . .
C209 C 0.63001(15) 0.83429(16) 0.17066(15) 0.0273(4) Uani 1 1 d . U . . .
H20Q H 0.6089 0.8872 0.1887 0.033 Uiso 1 1 calc R U . . .
H20R H 0.6803 0.8608 0.1216 0.033 Uiso 1 1 calc R U . . .
C210 C 0.67148(16) 0.75063(16) 0.24501(15) 0.0280(4) Uani 1 1 d . U . . .
H21A H 0.7262 0.7735 0.2661 0.034 Uiso 1 1 calc R U . . .
H21B H 0.6208 0.7234 0.2936 0.034 Uiso 1 1 calc R U . . .
C211 C 0.75584(16) 0.60036(16) 0.28270(15) 0.0304(4) Uani 1 1 d . U . . .
H21C H 0.7128 0.5717 0.3369 0.036 Uiso 1 1 calc R U . . .
H21D H 0.8142 0.6268 0.2957 0.036 Uiso 1 1 calc R U . . .
C212 C 0.78609(16) 0.52267(17) 0.25122(16) 0.0315(4) Uani 1 1 d . U . . .
H21E H 0.8269 0.5531 0.1959 0.038 Uiso 1 1 calc R U . . .
H21F H 0.8268 0.4730 0.2945 0.038 Uiso 1 1 calc R U . . .
C213 C 0.30551(15) 0.72395(18) 0.06567(14) 0.0300(4) Uani 1 1 d . U . . .
H21G H 0.2972 0.6841 0.0327 0.036 Uiso 1 1 calc R U . . .
H21H H 0.2558 0.7771 0.0481 0.036 Uiso 1 1 calc R U . . .
C214 C 0.28801(16) 0.66005(17) 0.16202(14) 0.0307(4) Uani 1 1 d . U . . .
H21I H 0.3038 0.6967 0.1960 0.037 Uiso 1 1 calc R U . . .
H21J H 0.2184 0.6414 0.1758 0.037 Uiso 1 1 calc R U . . .
C215 C 0.32865(17) 0.51081(18) 0.27457(14) 0.0328(4) Uani 1 1 d . U . . .
H21K H 0.2596 0.4902 0.2853 0.039 Uiso 1 1 calc R U . . .
H21L H 0.3399 0.5460 0.3110 0.039 Uiso 1 1 calc R U . . .
C216 C 0.39447(16) 0.42268(17) 0.29843(15) 0.0316(4) Uani 1 1 d . U . . .
H21M H 0.3761 0.3747 0.3586 0.038 Uiso 1 1 calc R U . . .
H21N H 0.3878 0.3910 0.2584 0.038 Uiso 1 1 calc R U . . .
C217 C 0.55853(16) 0.37110(16) 0.31792(15) 0.0288(4) Uani 1 1 d . U . . .
H21O H 0.5611 0.3418 0.2752 0.035 Uiso 1 1 calc R U . . .
H21P H 0.5359 0.3205 0.3757 0.035 Uiso 1 1 calc R U . . .
C218 C 0.65836(16) 0.40562(16) 0.32206(14) 0.0289(4) Uani 1 1 d . U . . .
H21Q H 0.6534 0.4388 0.3619 0.035 Uiso 1 1 calc R U . . .
H21R H 0.7018 0.3478 0.3473 0.035 Uiso 1 1 calc R U . . .
Cl31 Cl 0.03894(10) 0.55972(13) 0.28564(14) 0.0960(8) Uani 0.603(2) 1 d D U P A
1
Cl32 Cl 0.0436(3) 0.58954(16) 0.09116(16) 0.0770(10) Uani 0.603(2) 1 d D U P A
1
C31S C 0.0459(2) 0.45920(13) 0.26058(12) 0.0418(5) Uani 0.603(2) 1 d DG U P A 1
C32S C 0.0456(2) 0.47270(12) 0.17424(11) 0.0402(5) Uani 0.603(2) 1 d DG U P A 1
C33S C 0.0471(2) 0.39205(16) 0.15403(13) 0.0423(6) Uani 0.603(2) 1 d DG U P A 1
H33S H 0.0468 0.4013 0.0950 0.051 Uiso 0.603(2) 1 calc R U P A 1
C34S C 0.0489(2) 0.29789(13) 0.22016(17) 0.0468(6) Uani 0.603(2) 1 d DG U P A 1
H34S H 0.0499 0.2428 0.2063 0.056 Uiso 0.603(2) 1 calc R U P A 1
C35S C 0.0493(2) 0.28438(12) 0.30650(15) 0.0497(6) Uani 0.603(2) 1 d DG U P A 1
H35S H 0.0505 0.2200 0.3517 0.060 Uiso 0.603(2) 1 calc R U P A 1
C36S C 0.0478(2) 0.36504(15) 0.32670(11) 0.0481(6) Uani 0.603(2) 1 d DG U P A 1
H36S H 0.0480 0.3558 0.3857 0.058 Uiso 0.603(2) 1 calc R U P A 1
Cl1 Cl 0.0504(2) 0.34486(18) 0.14954(17) 0.0781(8) Uani 0.397(2) 1 d D U P A 2
Cl2 Cl 0.0545(5) 0.5722(2) 0.09312(15) 0.0549(8) Uani 0.397(2) 1 d D U P A 2
C1S C 0.0473(3) 0.39112(17) 0.22772(15) 0.0440(5) Uani 0.397(2) 1 d DG U P A 2
C2S C 0.0466(3) 0.49180(17) 0.20264(14) 0.0392(6) Uani 0.397(2) 1 d DG U P A 2
C3S C 0.0420(3) 0.52895(19) 0.26547(18) 0.0411(7) Uani 0.397(2) 1 d DG U P A 2
H3S H 0.0415 0.5978 0.2483 0.049 Uiso 0.397(2) 1 calc R U P A 2
C4S C 0.0380(3) 0.4654(3) 0.35338(17) 0.0458(7) Uani 0.397(2) 1 d DG U P A 2
H4S H 0.0349 0.4908 0.3963 0.055 Uiso 0.397(2) 1 calc R U P A 2
C5S C 0.0387(4) 0.3647(2) 0.37845(14) 0.0500(7) Uani 0.397(2) 1 d DG U P A 2
H5S H 0.0360 0.3213 0.4385 0.060 Uiso 0.397(2) 1 calc R U P A 2
C6S C 0.0433(4) 0.32758(18) 0.31563(17) 0.0487(6) Uani 0.397(2) 1 d DG U P A 2
H6S H 0.0438 0.2588 0.3328 0.058 Uiso 0.397(2) 1 calc R U P A 2
Cl41 Cl 0.15414(6) 0.71591(6) 0.42774(5) 0.0617(2) Uani 1 1 d D U . B 2
Cl42 Cl -0.06661(5) 0.70765(5) 0.39075(5) 0.05482(18) Uani 1 1 d D U . B 2
C41S C 0.11590(7) 0.77568(11) 0.32296(7) 0.0430(4) Uani 1 1 d DG U . B 2
C42S C 0.01904(7) 0.77153(11) 0.30675(7) 0.0410(4) Uani 1 1 d DG U . B 2
C43S C -0.01082(8) 0.82066(11) 0.22261(8) 0.0424(4) Uani 1 1 d DG U . B 2
H43S H -0.0770 0.8178 0.2115 0.051 Uiso 1 1 calc R U . B 2
C44S C 0.05617(10) 0.87393(11) 0.15469(7) 0.0453(5) Uani 1 1 d DG U . B 2
H44S H 0.0358 0.9075 0.0972 0.054 Uiso 1 1 calc R U . B 2
C45S C 0.15303(9) 0.87808(11) 0.17090(8) 0.0474(5) Uani 1 1 d DG U . B 2
H45S H 0.1988 0.9145 0.1245 0.057 Uiso 1 1 calc R U . B 2
C46S C 0.18290(7) 0.82896(12) 0.25503(9) 0.0459(5) Uani 1 1 d DG U . B 2
H46S H 0.2491 0.8318 0.2661 0.055 Uiso 1 1 calc R U . B 2
Cl51 Cl 0.4551(4) 0.6717(4) 0.4377(4) 0.0598(15) Uani 0.263(2) 1 d D U P C -1
Cl52 Cl 0.6697(2) 0.6108(2) 0.49110(15) 0.0501(9) Uani 0.263(2) 1 d D U P C -1
C51S C 0.4894(3) 0.5494(3) 0.4826(4) 0.0517(9) Uiso 0.263(2) 1 d DG U P C -1
C52S C 0.5851(3) 0.5226(3) 0.5041(5) 0.0518(11) Uiso 0.263(2) 1 d DG U P C -1
C53S C 0.6122(4) 0.4242(3) 0.5404(6) 0.0525(12) Uiso 0.263(2) 1 d DG U P C -1
H53S H 0.6776 0.4059 0.5551 0.063 Uiso 0.263(2) 1 calc R U P C -1
C54S C 0.5437(5) 0.3526(3) 0.5551(6) 0.0534(14) Uiso 0.263(2) 1 d DG U P C -1
H54S H 0.5623 0.2853 0.5798 0.064 Uiso 0.263(2) 1 calc R U P C -1
C55S C 0.4481(5) 0.3794(4) 0.5335(7) 0.0553(12) Uiso 0.263(2) 1 d DG U P C -1
H55S H 0.4012 0.3304 0.5435 0.066 Uiso 0.263(2) 1 calc R U P C -1
C56S C 0.4209(4) 0.4777(4) 0.4972(6) 0.0529(11) Uiso 0.263(2) 1 d DG U P C -1
H56S H 0.3555 0.4961 0.4825 0.064 Uiso 0.263(2) 1 calc R U P C -1
Cl61 Cl 0.6996(3) 0.5126(3) 0.51177(19) 0.0694(14) Uani 0.237(2) 1 d D U P C -2
Cl62 Cl 0.5704(5) 0.3252(4) 0.5699(6) 0.0622(18) Uani 0.237(2) 1 d D U P C -2
C61S C 0.5744(3) 0.5241(3) 0.5023(7) 0.0522(11) Uiso 0.237(2) 1 d DG U P C -2
C62S C 0.5189(3) 0.4412(4) 0.5225(7) 0.0519(10) Uiso 0.237(2) 1 d DG U P C -2
C63S C 0.4206(3) 0.4509(5) 0.5064(6) 0.0533(11) Uiso 0.237(2) 1 d DG U P C -2
H63S H 0.3827 0.3942 0.5202 0.064 Uiso 0.237(2) 1 calc R U P C -2
C64S C 0.3777(3) 0.5434(6) 0.4700(6) 0.0533(12) Uiso 0.237(2) 1 d DG U P C -2
H64S H 0.3104 0.5500 0.4590 0.064 Uiso 0.237(2) 1 calc R U P C -2
C65S C 0.4331(4) 0.6263(5) 0.4497(6) 0.0511(14) Uiso 0.237(2) 1 d DG U P C -2
H65S H 0.4038 0.6895 0.4249 0.061 Uiso 0.237(2) 1 calc R U P C -2
C66S C 0.5314(4) 0.6166(4) 0.4659(6) 0.0533(12) Uiso 0.237(2) 1 d DG U P C -2
H66S H 0.5693 0.6733 0.4520 0.064 Uiso 0.237(2) 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N12 1.9776(16) . ?
Co1 N11 2.0720(16) . ?
Co1 Cl12 2.2149(5) . ?
Co1 Cl11 2.2161(6) . ?
Co2 N13 1.9816(16) . ?
Co2 N14 2.0521(17) . ?
Co2 Cl14 2.2185(7) . ?
Co2 Cl13 2.2238(6) . ?
N11 C101 1.340(2) . ?
N11 C108 1.364(2) . ?
N12 C102 1.351(2) . ?
N12 C109 1.379(2) . ?
N13 C103 1.347(2) . ?
N13 C110 1.385(2) . ?
N14 C104 1.333(2) . ?
N14 C111 1.363(2) . ?
N15 C105 1.326(2) . ?
N15 C112 1.366(2) . ?
N16 C106 1.318(2) . ?
N16 C107 1.363(2) . ?
C101 C106 1.430(3) . ?
C101 C102 1.443(3) . ?
C102 C103 1.390(3) . ?
C103 C104 1.448(3) . ?
C104 C105 1.418(3) . ?
C105 C106 1.480(3) . ?
C107 C113 1.416(3) . ?
C107 C108 1.430(3) . ?
C108 C116 1.412(3) . ?
C109 C117 1.405(3) . ?
C109 C110 1.420(3) . ?
C110 C120 1.398(3) . ?
C111 C121 1.412(3) . ?
C111 C112 1.428(3) . ?
C112 C124 1.415(3) . ?
C113 C114 1.370(3) . ?
C114 C115 1.416(3) . ?
C115 C116 1.369(3) . ?
C117 C118 1.374(3) . ?
C118 C119 1.401(3) . ?
C119 C120 1.378(3) . ?
C121 C122 1.372(3) . ?
C122 C123 1.411(3) . ?
C123 C124 1.373(3) . ?
K O23 2.7911(15) . ?
K O26 2.8006(15) . ?
K O21 2.8313(15) . ?
K O25 2.8313(15) . ?
K O22 2.8621(16) . ?
K O24 2.9540(15) . ?
K N21 2.9834(18) . ?
K N22 3.0081(19) . ?
N21 C207 1.471(3) . ?
N21 C213 1.473(3) . ?
N21 C201 1.476(3) . ?
N22 C212 1.471(3) . ?
N22 C218 1.475(3) . ?
N22 C206 1.476(3) . ?
O21 C203 1.424(3) . ?
O21 C202 1.431(3) . ?
O22 C205 1.421(3) . ?
O22 C204 1.424(3) . ?
O23 C208 1.424(2) . ?
O23 C209 1.424(2) . ?
O24 C211 1.422(3) . ?
O24 C210 1.424(2) . ?
O25 C215 1.421(3) . ?
O25 C214 1.433(3) . ?
O26 C216 1.421(3) . ?
O26 C217 1.424(3) . ?
C201 C202 1.504(3) . ?
C203 C204 1.493(4) . ?
C205 C206 1.513(3) . ?
C207 C208 1.506(3) . ?
C209 C210 1.490(3) . ?
C211 C212 1.505(3) . ?
C213 C214 1.512(3) . ?
C215 C216 1.498(3) . ?
C217 C218 1.505(3) . ?
Cl31 C31S 1.7294(14) . ?
Cl32 C32S 1.7313(14) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl1 C1S 1.7315(15) . ?
Cl2 C2S 1.7360(15) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl41 C41S 1.7345(11) . ?
Cl42 C42S 1.7356(11) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl51 C51S 1.7308(15) . ?
Cl52 C52S 1.7341(16) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
Cl61 C61S 1.7354(16) . ?
Cl62 C62S 1.7312(15) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?

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
N12 Co1 N11 82.31(6) . . ?
N12 Co1 Cl12 117.82(5) . . ?
N11 Co1 Cl12 115.21(5) . . ?
N12 Co1 Cl11 107.15(5) . . ?
N11 Co1 Cl11 113.27(5) . . ?
Cl12 Co1 Cl11 116.33(2) . . ?
N13 Co2 N14 82.15(6) . . ?
N13 Co2 Cl14 111.96(5) . . ?
N14 Co2 Cl14 111.60(5) . . ?
N13 Co2 Cl13 119.09(5) . . ?
N14 Co2 Cl13 110.22(5) . . ?
Cl14 Co2 Cl13 116.61(3) . . ?
C101 N11 C108 117.18(16) . . ?
C101 N11 Co1 110.61(12) . . ?
C108 N11 Co1 132.10(13) . . ?
C102 N12 C109 116.64(16) . . ?
C102 N12 Co1 112.60(12) . . ?
C109 N12 Co1 130.60(13) . . ?
C103 N13 C110 116.39(16) . . ?
C103 N13 Co2 112.54(13) . . ?
C110 N13 Co2 130.80(13) . . ?
C104 N14 C111 117.23(17) . . ?
C104 N14 Co2 111.87(12) . . ?
C111 N14 Co2 130.90(13) . . ?
C105 N15 C112 116.52(17) . . ?
C106 N16 C107 116.65(16) . . ?
N11 C101 C106 121.85(17) . . ?
N11 C101 C102 116.44(16) . . ?
C106 C101 C102 121.71(16) . . ?
N12 C102 C103 122.30(17) . . ?
N12 C102 C101 117.61(16) . . ?
C103 C102 C101 120.07(17) . . ?
N13 C103 C102 122.78(17) . . ?
N13 C103 C104 117.57(16) . . ?
C102 C103 C104 119.64(17) . . ?
N14 C104 C105 122.33(17) . . ?
N14 C104 C103 115.72(17) . . ?
C105 C104 C103 121.94(17) . . ?
N15 C105 C104 121.90(17) . . ?
N15 C105 C106 119.64(17) . . ?
C104 C105 C106 118.45(16) . . ?
N16 C106 C101 122.13(17) . . ?
N16 C106 C105 119.75(17) . . ?
C101 C106 C105 118.11(16) . . ?
N16 C107 C113 118.79(18) . . ?
N16 C107 C108 122.28(17) . . ?
C113 C107 C108 118.93(18) . . ?
N11 C108 C116 120.22(17) . . ?
N11 C108 C107 119.88(17) . . ?
C116 C108 C107 119.89(17) . . ?
N12 C109 C117 119.67(17) . . ?
N12 C109 C110 121.00(17) . . ?
C117 C109 C110 119.32(17) . . ?
N13 C110 C120 119.53(17) . . ?
N13 C110 C109 120.88(17) . . ?
C120 C110 C109 119.59(18) . . ?
N14 C111 C121 119.70(18) . . ?
N14 C111 C112 119.90(17) . . ?
C121 C111 C112 120.37(18) . . ?
N15 C112 C124 119.16(18) . . ?
N15 C112 C111 122.05(17) . . ?
C124 C112 C111 118.77(18) . . ?
C114 C113 C107 119.84(19) . . ?
C113 C114 C115 121.01(19) . . ?
C116 C115 C114 120.60(19) . . ?
C115 C116 C108 119.73(19) . . ?
C118 C117 C109 120.00(18) . . ?
C117 C118 C119 120.58(19) . . ?
C120 C119 C118 120.46(19) . . ?
C119 C120 C110 120.04(19) . . ?
C122 C121 C111 119.2(2) . . ?
C121 C122 C123 120.74(19) . . ?
C124 C123 C122 121.16(19) . . ?
C123 C124 C112 119.69(19) . . ?
O23 K O26 119.54(5) . . ?
O23 K O21 98.96(5) . . ?
O26 K O21 137.25(5) . . ?
O23 K O25 98.83(5) . . ?
O26 K O25 60.56(4) . . ?
O21 K O25 98.02(5) . . ?
O23 K O22 134.73(5) . . ?
O26 K O22 99.09(5) . . ?
O21 K O22 58.85(5) . . ?
O25 K O22 121.57(5) . . ?
O23 K O24 58.08(4) . . ?
O26 K O24 95.73(4) . . ?
O21 K O24 121.68(5) . . ?
O25 K O24 135.17(4) . . ?
O22 K O24 98.07(5) . . ?
O23 K N21 60.78(5) . . ?
O26 K N21 121.26(5) . . ?
O21 K N21 60.85(5) . . ?
O25 K N21 61.67(5) . . ?
O22 K N21 119.37(5) . . ?
O24 K N21 118.28(5) . . ?
O23 K N22 116.74(5) . . ?
O26 K N22 61.22(5) . . ?
O21 K N22 118.87(5) . . ?
O25 K N22 121.08(5) . . ?
O22 K N22 60.79(5) . . ?
O24 K N22 59.03(5) . . ?
N21 K N22 176.96(5) . . ?
C207 N21 C213 109.27(17) . . ?
C207 N21 C201 109.35(17) . . ?
C213 N21 C201 109.87(17) . . ?
C207 N21 K 109.68(12) . . ?
C213 N21 K 108.91(13) . . ?
C201 N21 K 109.74(13) . . ?
C212 N22 C218 109.34(18) . . ?
C212 N22 C206 109.28(17) . . ?
C218 N22 C206 109.93(17) . . ?
C212 N22 K 111.79(12) . . ?
C218 N22 K 107.86(12) . . ?
C206 N22 K 108.62(13) . . ?
C203 O21 C202 111.17(17) . . ?
C203 O21 K 117.35(13) . . ?
C202 O21 K 115.69(12) . . ?
C205 O22 C204 111.33(17) . . ?
C205 O22 K 115.73(12) . . ?
C204 O22 K 116.27(13) . . ?
C208 O23 C209 110.25(15) . . ?
C208 O23 K 116.80(12) . . ?
C209 O23 K 121.73(12) . . ?
C211 O24 C210 111.55(16) . . ?
C211 O24 K 116.45(12) . . ?
C210 O24 K 111.04(11) . . ?
C215 O25 C214 109.97(16) . . ?
C215 O25 K 112.67(12) . . ?
C214 O25 K 112.79(12) . . ?
C216 O26 C217 111.76(16) . . ?
C216 O26 K 115.22(12) . . ?
C217 O26 K 116.29(12) . . ?
N21 C201 C202 113.45(19) . . ?
O21 C202 C201 109.12(18) . . ?
O21 C203 C204 109.33(19) . . ?
O22 C204 C203 109.75(19) . . ?
O22 C205 C206 109.20(18) . . ?
N22 C206 C205 113.87(18) . . ?
N21 C207 C208 113.50(18) . . ?
O23 C208 C207 108.88(17) . . ?
O23 C209 C210 108.89(17) . . ?
O24 C210 C209 109.33(17) . . ?
O24 C211 C212 109.20(18) . . ?
N22 C212 C211 113.82(18) . . ?
N21 C213 C214 112.90(17) . . ?
O25 C214 C213 109.48(18) . . ?
O25 C215 C216 109.32(18) . . ?
O26 C216 C215 109.04(18) . . ?
O26 C217 C218 109.02(17) . . ?
N22 C218 C217 114.30(18) . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl31 119.75(11) . . ?
C36S C31S Cl31 120.19(11) . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S Cl32 119.47(13) . . ?
C31S C32S Cl32 120.53(13) . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.00(13) . . ?
C6S C1S Cl1 119.99(13) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.61(13) . . ?
C3S C2S Cl2 119.38(13) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 120.61(5) . . ?
C46S C41S Cl41 119.38(5) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl42 120.92(5) . . ?
C43S C42S Cl42 119.06(5) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl51 120.22(14) . . ?
C56S C51S Cl51 119.78(14) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl52 120.43(14) . . ?
C53S C52S Cl52 119.49(14) . . ?
C54S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C56S C55S C54S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl61 119.76(15) . . ?
C66S C61S Cl61 119.90(15) . . ?
C63S C62S C61S 120.0 . . ?
C63S C62S Cl62 119.28(15) . . ?
C61S C62S Cl62 120.71(15) . . ?
C64S C63S C62S 120.0 . . ?
C63S C64S C65S 120.0 . . ?
C66S C65S C64S 120.0 . . ?
C65S C66S C61S 120.0 . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1_p31c_2
_database_code_depnum_ccdc_archive 'CCDC 2370278'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V135 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-02-26
_chemical_oxdiff_formula         'C42 O6 N8 H48 K1 Co3 I6'
_diffrn_orient_matrix_UB_11      -0.0294557000
_diffrn_orient_matrix_UB_12      0.0028219000
_diffrn_orient_matrix_UB_13      0.0033405000
_diffrn_orient_matrix_UB_21      -0.0134587000
_diffrn_orient_matrix_UB_22      -0.0262419000
_diffrn_orient_matrix_UB_23      0.0331062000
_diffrn_orient_matrix_UB_31      0.0153149000
_diffrn_orient_matrix_UB_32      0.0242157000
_diffrn_orient_matrix_UB_33      0.0355018000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.537(10)
 0.463(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 N21-C201 = N21-C207 = N21-C213 = N22-C206 = N22-C212 = N22-C218
 1.465 with sigma of 0.02
 C202-C201 = C204-C203 = C206-C205 = C212-C211 = C210-C209 = C208-C207 = C214-
 C213 = C216-C215 = C218-C217
 1.509 with sigma of 0.02
 O22-C205 = O22-C204 = O21-C203 = O21-C202 = O23-C208 = O23-C209 = O24-C210 =
 O24-C211 = O26-C217 = O26-C216 = O25-C215 = O25-C214
 1.421 with sigma of 0.02
 C203-C202 = C204-C205 = C208-C209 = C210-C211 = C214-C215 = C217-C216
 2 with sigma of 0.02
 C201-C213 = C206-C212 = C207-C201 = C218-C206 = C213-C207 = C212-C218
 2.422 with sigma of 0.02
 C202-N21 = N22-C211 = C205-N22 = N21-C208 = N22-C217 = N21-C214
 2.476 with sigma of 0.02
 O23-C210 \\sim C209-O24 \\sim C204-O21 \\sim C203-O22 \\sim C215-O26 \\sim
C216-O25 \\sim C201-O21 ~
 O22-C206 \\sim C207-O23 \\sim C212-O24 \\sim C213-O25 \\sim C218-O26
 with sigma of 0.02
4. Restrained planarity
 N1, N2, C1, C2, C3, C4, C8, H4, C5, C7, H5, C6, H7, H6, Co
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C6) \\sim Ueq, : with sigma of 0.001 and sigma for terminal
atoms of 0.001
Uanis(K21) = Uanis(K31) = Uanis(K41)
Uanis(N2) = Uanis(C3)
6. Same fragment restrains
{K21, N21, N22, O21, O22, O23, O24, O25, O26, C201, C202, C203, C204, C205,
C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216, C217, C218}
sigma for 1-2: 0.002, 1-3: 0.003
as in
{K41, N41, N42, O41, O42, O43, O44, O45, O46, C401, C402, C403, C404, C405,
C406, C407, C408, C409, C410, C411, C412, C413, C414, C415, C416, C417, C418}
{K21, N21, N22, O21, O22, O23, O24, O25, O26, C201, C202, C203, C204, C205,
C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216, C217, C218}
sigma for 1-2: 0.002, 1-3: 0.003
as in
{K31, N31, N32, O31, O32, O33, O34, O35, O36, C301, C302, C303, C304, C305,
C306, C307, C308, C309, C310, C311, C312, C313, C314, C315, C316, C317, C318}
7. Others
 Uiso(N21)=Uiso(N22)=Uiso(O21)=Uiso(O22)=Uiso(O23)=Uiso(O24)=Uiso(O25)=
 Uiso(O26)=Uiso(C201)=Uiso(C202)=Uiso(C203)=Uiso(C204)=Uiso(C205)=Uiso(C206)=
 Uiso(C207)=Uiso(C208)=Uiso(C209)=Uiso(C210)=Uiso(C211)=Uiso(C212)=Uiso(C213)=
 Uiso(C214)=Uiso(C215)=Uiso(C216)=Uiso(C217)=Uiso(C218)=Uiso(N31)=Uiso(N32)=
 Uiso(O31)=Uiso(O32)=Uiso(O33)=Uiso(O34)=Uiso(O35)=Uiso(O36)=Uiso(C301)=
 Uiso(C302)=Uiso(C303)=Uiso(C304)=Uiso(C305)=Uiso(C306)=Uiso(C307)=Uiso(C308)=
 Uiso(C309)=Uiso(C310)=Uiso(C311)=Uiso(C312)=Uiso(C313)=Uiso(C314)=Uiso(C315)=
 Uiso(C316)=Uiso(C317)=Uiso(C318)=Uiso(N41)=Uiso(N42)=Uiso(O41)=Uiso(O42)=
 Uiso(O43)=Uiso(O44)=Uiso(O45)=Uiso(O46)=Uiso(C401)=Uiso(C402)=Uiso(C403)=
 Uiso(C404)=Uiso(C405)=Uiso(C406)=Uiso(C407)=Uiso(C408)=Uiso(C409)=Uiso(C410)=
 Uiso(C411)=Uiso(C412)=Uiso(C413)=Uiso(C414)=Uiso(C415)=Uiso(C416)=Uiso(C417)=
 Uiso(C418)=FVAR(1)
 Fixed Sof: K21(0.333333) N21(0.333333) N22(0.333333) O21(0.333333)
 O22(0.333333) O23(0.333333) O24(0.333333) O25(0.333333) O26(0.333333)
 C201(0.333333) H20A(0.333333) H20B(0.333333) C202(0.333333) H20C(0.333333)
 H20D(0.333333) C203(0.333333) H20E(0.333333) H20F(0.333333) C204(0.333333)
 H20G(0.333333) H20H(0.333333) C205(0.333333) H20I(0.333333) H20J(0.333333)
 C206(0.333333) H20K(0.333333) H20L(0.333333) C207(0.333333) H20M(0.333333)
 H20N(0.333333) C208(0.333333) H20O(0.333333) H20P(0.333333) C209(0.333333)
 H20Q(0.333333) H20R(0.333333) C210(0.333333) H21A(0.333333) H21B(0.333333)
 C211(0.333333) H21C(0.333333) H21D(0.333333) C212(0.333333) H21E(0.333333)
 H21F(0.333333) C213(0.333333) H21G(0.333333) H21H(0.333333) C214(0.333333)
 H21I(0.333333) H21J(0.333333) C215(0.333333) H21K(0.333333) H21L(0.333333)
 C216(0.333333) H21M(0.333333) H21N(0.333333) C217(0.333333) H21O(0.333333)
 H21P(0.333333) C218(0.333333) H21Q(0.333333) H21R(0.333333) K31(0.333333)
 N31(0.333333) N32(0.333333) O31(0.333333) O32(0.333333) O33(0.333333)
 O34(0.333333) O35(0.333333) O36(0.333333) C301(0.333333) H30A(0.333333)
 H30B(0.333333) C302(0.333333) H30C(0.333333) H30D(0.333333) C303(0.333333)
 H30E(0.333333) H30F(0.333333) C304(0.333333) H30G(0.333333) H30H(0.333333)
 C305(0.333333) H30I(0.333333) H30J(0.333333) C306(0.333333) H30K(0.333333)
 H30L(0.333333) C307(0.333333) H30M(0.333333) H30N(0.333333) C308(0.333333)
 H30O(0.333333) H30P(0.333333) C309(0.333333) H30Q(0.333333) H30R(0.333333)
 C310(0.333333) H31A(0.333333) H31B(0.333333) C311(0.333333) H31C(0.333333)
 H31D(0.333333) C312(0.333333) H31E(0.333333) H31F(0.333333) C313(0.333333)
 H31G(0.333333) H31H(0.333333) C314(0.333333) H31I(0.333333) H31J(0.333333)
 C315(0.333333) H31K(0.333333) H31L(0.333333) C316(0.333333) H31M(0.333333)
 H31N(0.333333) C317(0.333333) H31O(0.333333) H31P(0.333333) C318(0.333333)
 H31Q(0.333333) H31R(0.333333) K41(0.333333) N41(0.333333) N42(0.333333)
 O41(0.333333) O42(0.333333) O43(0.333333) O44(0.333333) O45(0.333333)
 O46(0.333333) C401(0.333333) H40A(0.333333) H40B(0.333333) C402(0.333333)
 H40C(0.333333) H40D(0.333333) C403(0.333333) H40E(0.333333) H40F(0.333333)
 C404(0.333333) H40G(0.333333) H40H(0.333333) C405(0.333333) H40I(0.333333)
 H40J(0.333333) C406(0.333333) H40K(0.333333) H40L(0.333333) C407(0.333333)
 H40M(0.333333) H40N(0.333333) C408(0.333333) H40O(0.333333) H40P(0.333333)
 C409(0.333333) H40Q(0.333333) H40R(0.333333) C410(0.333333) H41A(0.333333)
 H41B(0.333333) C411(0.333333) H41C(0.333333) H41D(0.333333) C412(0.333333)
 H41E(0.333333) H41F(0.333333) C413(0.333333) H41G(0.333333) H41H(0.333333)
 C414(0.333333) H41I(0.333333) H41J(0.333333) C415(0.333333) H41K(0.333333)
 H41L(0.333333) C416(0.333333) H41M(0.333333) H41N(0.333333) C417(0.333333)
 H41O(0.333333) H41P(0.333333) C418(0.333333) H41Q(0.333333) H41R(0.333333)
8.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C206(H20K,H20L), C207(H20M,H20N), C208(H20O,H20P), C209(H20Q,H20R),
 C210(H21A,H21B), C211(H21C,H21D), C212(H21E,H21F), C213(H21G,H21H), C214(H21I,
 H21J), C215(H21K,H21L), C216(H21M,H21N), C217(H21O,H21P), C218(H21Q,H21R),
 C301(H30A,H30B), C302(H30C,H30D), C303(H30E,H30F), C304(H30G,H30H), C305(H30I,
 H30J), C306(H30K,H30L), C307(H30M,H30N), C308(H30O,H30P), C309(H30Q,H30R),
 C310(H31A,H31B), C311(H31C,H31D), C312(H31E,H31F), C313(H31G,H31H), C314(H31I,
 H31J), C315(H31K,H31L), C316(H31M,H31N), C317(H31O,H31P), C318(H31Q,H31R),
 C401(H40A,H40B), C402(H40C,H40D), C403(H40E,H40F), C404(H40G,H40H), C405(H40I,
 H40J), C406(H40K,H40L), C407(H40M,H40N), C408(H40O,H40P), C409(H40Q,H40R),
 C410(H41A,H41B), C411(H41C,H41D), C412(H41E,H41F), C413(H41G,H41H), C414(H41I,
 H41J), C415(H41K,H41L), C416(H41M,H41N), C417(H41O,H41P), C418(H41Q,H41R)
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.816
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Complex of hexaazatrinaphthylene trianion with three cobalt (II) iodides with three cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_formula_sum            'C114 H174 Cl6 Co3 I6 K3 N12 O18'
_chemical_formula_moiety         
'C24 H12 Co3 I6 N6, 3(C18 H36 K N2 O6), 3[C6H4Cl2], 3[C6H14]'
_chemical_formula_weight         3268.83
_chemical_melting_point          'not measured'
_chemical_absolute_configuration ?
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
_smtbx_masks_special_details     
;
A solvent mask was calculated and 709 electrons were 
found in a volume of 1827Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[C6H4Cl2], 3[C6H14] per Asymmetric Unit 
which account for 744 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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'
'-y, x-y, z'
'y, x, z+1/2'
'-x+y, -x, z'
'-x, -x+y, z+1/2'
'x-y, -y, z+1/2'

_cell_length_a                   22.8767(5)
_cell_length_b                   22.8767(5)
_cell_length_c                   14.5786(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6607.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    104.0(3)
_cell_measurement_reflns_used    12964
_cell_measurement_theta_min      2.0520
_cell_measurement_theta_max      25.5220
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      104.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  87.00   1.00  100.00    --   11.89  37.00-120.00  101
  2  ω     52.00  93.00   1.00  100.00    --   11.89 178.00 120.00   41
  3  ω    -55.00  37.00   1.00  100.00    --   11.89 -37.00  60.00   92
  4  ω    -16.00  29.00   1.00  100.00    --   11.89  57.00   0.00   45
;
_diffrn_reflns_number            65826
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         29.536
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11061
_reflns_number_gt                7363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.845
_reflns_Friedel_fraction_full    0.982
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+15.7709P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11061
_refine_ls_number_parameters     363
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.537(10)
2 0.463(10)

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_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_
_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
Co Co 0.38907(7) 0.85909(7) 0.86964(6) 0.0300(3) Uani 1 1 d . . . . .
I1 I 0.41446(9) 0.93037(8) 0.7262(3) 0.0510(6) Uani 1 1 d . . . . .
I2 I 0.41368(10) 0.93044(8) 1.0143(3) 0.0514(6) Uani 1 1 d . . . . .
N1 N 0.4325(4) 0.8018(4) 0.87103(8) 0.0291(18) Uani 1 1 d . U . . .
N2 N 0.3033(4) 0.7692(4) 0.86898(2) 0.0278(13) Uani 1 1 d . U . . .
C1 C 0.3848(5) 0.7351(5) 0.87084(7) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.3153(5) 0.7170(5) 0.86974(5) 0.028(2) Uani 1 1 d . U . . .
C3 C 0.2352(5) 0.7521(5) 0.86790(6) 0.0278(13) Uani 1 1 d . . . . .
C4 C 0.2161(6) 0.8009(6) 0.86705(9) 0.038(3) Uani 1 1 d . U . . .
H4 H 0.249528 0.846121 0.867198 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1513(5) 0.7851(6) 0.86601(14) 0.034(2) Uani 1 1 d . U . . .
H5 H 0.139958 0.818893 0.865454 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1008(6) 0.7168(6) 0.86578(15) 0.040(3) Uani 1 1 d . U . . .
H6 H 0.055681 0.705582 0.865063 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1164(6) 0.6667(6) 0.86658(12) 0.034(2) Uani 1 1 d . U . . .
H7 H 0.082263 0.621779 0.866416 0.041 Uiso 1 1 calc R U . . .
C8 C 0.1837(5) 0.6831(5) 0.86766(8) 0.026(2) Uani 1 1 d . U . . .
K21 K 0.1507(6) 0.7711(6) 0.3801(8) 0.037(2) Uani 0.3333 1 d D . P A 1
N21 N 0.1150(9) 0.7340(9) 0.5704(14) 0.0839(17) Uiso 0.3333 1 d D U P A 1
N22 N 0.1738(9) 0.8009(9) 0.1833(13) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O21 O 0.2491(10) 0.8151(10) 0.5008(13) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O22 O 0.2713(10) 0.8606(12) 0.3353(12) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O23 O 0.0707(10) 0.8117(11) 0.4705(13) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O24 O 0.0728(9) 0.8126(9) 0.2893(14) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O25 O 0.0815(11) 0.6322(10) 0.4259(13) 0.0839(17) Uiso 0.3333 1 d D U P A 1
O26 O 0.1347(12) 0.6672(11) 0.2497(14) 0.0839(17) Uiso 0.3333 1 d D U P A 1
C201 C 0.1757(10) 0.7449(14) 0.6242(17) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20A H 0.168529 0.751159 0.688210 0.101 Uiso 0.3333 1 calc R U P A 1
H20B H 0.179025 0.704336 0.620116 0.101 Uiso 0.3333 1 calc R U P A 1
C202 C 0.2402(12) 0.8026(13) 0.5947(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20C H 0.245258 0.842783 0.624471 0.101 Uiso 0.3333 1 calc R U P A 1
H20D H 0.276281 0.795695 0.616755 0.101 Uiso 0.3333 1 calc R U P A 1
C203 C 0.3058(11) 0.8717(14) 0.4938(14) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20E H 0.340389 0.869038 0.528932 0.101 Uiso 0.3333 1 calc R U P A 1
H20F H 0.300460 0.908043 0.518903 0.101 Uiso 0.3333 1 calc R U P A 1
C204 C 0.3286(11) 0.8874(19) 0.3881(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20G H 0.355346 0.935724 0.378304 0.101 Uiso 0.3333 1 calc R U P A 1
H20H H 0.355704 0.867235 0.371593 0.101 Uiso 0.3333 1 calc R U P A 1
C205 C 0.2921(11) 0.8808(12) 0.2482(14) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20I H 0.320252 0.862108 0.230185 0.101 Uiso 0.3333 1 calc R U P A 1
H20J H 0.320745 0.929490 0.248944 0.101 Uiso 0.3333 1 calc R U P A 1
C206 C 0.2398(11) 0.8633(12) 0.1744(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20K H 0.231384 0.900729 0.169379 0.101 Uiso 0.3333 1 calc R U P A 1
H20L H 0.259625 0.860757 0.116788 0.101 Uiso 0.3333 1 calc R U P A 1
C207 C 0.0906(13) 0.7755(12) 0.6167(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20M H 0.129522 0.815417 0.641189 0.101 Uiso 0.3333 1 calc R U P A 1
H20N H 0.062991 0.749900 0.668485 0.101 Uiso 0.3333 1 calc R U P A 1
C208 C 0.0505(12) 0.7979(13) 0.5598(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20O H 0.003390 0.762839 0.561290 0.101 Uiso 0.3333 1 calc R U P A 1
H20P H 0.053848 0.838028 0.587452 0.101 Uiso 0.3333 1 calc R U P A 1
C209 C 0.0154(14) 0.8115(19) 0.4304(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H20Q H 0.009838 0.847301 0.456782 0.101 Uiso 0.3333 1 calc R U P A 1
H20R H -0.025105 0.768851 0.443088 0.101 Uiso 0.3333 1 calc R U P A 1
C210 C 0.0248(13) 0.8215(16) 0.3278(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21A H -0.017802 0.790682 0.298609 0.101 Uiso 0.3333 1 calc R U P A 1
H21B H 0.034579 0.866967 0.313857 0.101 Uiso 0.3333 1 calc R U P A 1
C211 C 0.0604(13) 0.798(2) 0.2021(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21C H 0.044177 0.826994 0.176951 0.101 Uiso 0.3333 1 calc R U P A 1
H21D H 0.024005 0.752110 0.196744 0.101 Uiso 0.3333 1 calc R U P A 1
C212 C 0.1190(11) 0.8067(14) 0.1423(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21E H 0.100016 0.773391 0.093687 0.101 Uiso 0.3333 1 calc R U P A 1
H21F H 0.138742 0.850704 0.113479 0.101 Uiso 0.3333 1 calc R U P A 1
C213 C 0.0620(13) 0.6614(11) 0.5781(17) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21G H 0.018204 0.656850 0.565942 0.101 Uiso 0.3333 1 calc R U P A 1
H21H H 0.061514 0.646172 0.640321 0.101 Uiso 0.3333 1 calc R U P A 1
C214 C 0.074(2) 0.6167(12) 0.5114(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21I H 0.113428 0.615492 0.531825 0.101 Uiso 0.3333 1 calc R U P A 1
H21J H 0.035707 0.571179 0.516847 0.101 Uiso 0.3333 1 calc R U P A 1
C215 C 0.0687(17) 0.5854(11) 0.3660(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21K H 0.021941 0.550428 0.373332 0.101 Uiso 0.3333 1 calc R U P A 1
H21L H 0.096301 0.565455 0.380790 0.101 Uiso 0.3333 1 calc R U P A 1
C216 C 0.0802(18) 0.6061(13) 0.2649(15) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21M H 0.085155 0.572558 0.230536 0.101 Uiso 0.3333 1 calc R U P A 1
H21N H 0.040526 0.606304 0.241654 0.101 Uiso 0.3333 1 calc R U P A 1
C217 C 0.1432(14) 0.6784(12) 0.1588(16) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21O H 0.098840 0.655659 0.130570 0.101 Uiso 0.3333 1 calc R U P A 1
H21P H 0.167522 0.656805 0.136029 0.101 Uiso 0.3333 1 calc R U P A 1
C218 C 0.1784(15) 0.7484(11) 0.1260(17) 0.0839(17) Uiso 0.3333 1 d D U P A 1
H21Q H 0.161187 0.748930 0.065313 0.101 Uiso 0.3333 1 calc R U P A 1
H21R H 0.225741 0.762389 0.119127 0.101 Uiso 0.3333 1 calc R U P A 1
K31 K 0.1526(7) 0.7598(6) 0.3682(8) 0.037(2) Uani 0.3333 1 d D . P B 2
N31 N 0.1319(9) 0.7239(9) 0.5608(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
N32 N 0.1799(10) 0.8093(9) 0.1785(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O31 O 0.0814(13) 0.6311(11) 0.4106(12) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O32 O 0.1211(12) 0.6691(10) 0.2446(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O33 O 0.2628(10) 0.7926(11) 0.4796(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O34 O 0.2817(11) 0.8556(11) 0.3212(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O35 O 0.0847(10) 0.8098(10) 0.4769(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
O36 O 0.0838(11) 0.8260(11) 0.2878(13) 0.0839(17) Uiso 0.3333 1 d D U P B 2
C301 C 0.1098(14) 0.6505(11) 0.5732(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30A H 0.149698 0.646122 0.578857 0.101 Uiso 0.3333 1 calc R U P B 2
H30B H 0.085013 0.635185 0.630400 0.101 Uiso 0.3333 1 calc R U P B 2
C302 C 0.0675(14) 0.6056(12) 0.4994(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30C H 0.071201 0.565188 0.500820 0.101 Uiso 0.3333 1 calc R U P B 2
H30D H 0.020881 0.592018 0.512961 0.101 Uiso 0.3333 1 calc R U P B 2
C303 C 0.0789(17) 0.5826(10) 0.3612(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30E H 0.037522 0.540799 0.374347 0.101 Uiso 0.3333 1 calc R U P B 2
H30F H 0.116668 0.576304 0.376494 0.101 Uiso 0.3333 1 calc R U P B 2
C304 C 0.082(2) 0.6003(11) 0.2537(14) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30G H 0.100706 0.577789 0.218918 0.101 Uiso 0.3333 1 calc R U P B 2
H30H H 0.036460 0.585428 0.230910 0.101 Uiso 0.3333 1 calc R U P B 2
C305 C 0.1291(13) 0.6815(11) 0.1534(14) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30I H 0.088141 0.647827 0.123432 0.101 Uiso 0.3333 1 calc R U P B 2
H30J H 0.165259 0.674168 0.133090 0.101 Uiso 0.3333 1 calc R U P B 2
C306 C 0.1442(14) 0.7497(10) 0.1185(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30K H 0.170666 0.758737 0.062903 0.101 Uiso 0.3333 1 calc R U P B 2
H30L H 0.101661 0.746145 0.101152 0.101 Uiso 0.3333 1 calc R U P B 2
C307 C 0.1942(10) 0.7611(14) 0.6163(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30M H 0.189290 0.734479 0.670597 0.101 Uiso 0.3333 1 calc R U P B 2
H30N H 0.197245 0.802867 0.636749 0.101 Uiso 0.3333 1 calc R U P B 2
C308 C 0.2600(11) 0.7782(13) 0.5709(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30O H 0.296237 0.816774 0.602011 0.101 Uiso 0.3333 1 calc R U P B 2
H30P H 0.267654 0.740443 0.578631 0.101 Uiso 0.3333 1 calc R U P B 2
C309 C 0.3231(13) 0.8536(15) 0.4744(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H30Q H 0.360223 0.846562 0.490967 0.101 Uiso 0.3333 1 calc R U P B 2
H30R H 0.322192 0.885296 0.517652 0.101 Uiso 0.3333 1 calc R U P B 2
C310 C 0.3344(12) 0.8827(14) 0.3787(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31A H 0.349787 0.930510 0.384082 0.101 Uiso 0.3333 1 calc R U P B 2
H31B H 0.370678 0.878614 0.350891 0.101 Uiso 0.3333 1 calc R U P B 2
C311 C 0.3019(12) 0.857(2) 0.2368(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31C H 0.314183 0.822727 0.230099 0.101 Uiso 0.3333 1 calc R U P B 2
H31D H 0.342571 0.900612 0.227304 0.101 Uiso 0.3333 1 calc R U P B 2
C312 C 0.2519(11) 0.8478(15) 0.1606(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31E H 0.262196 0.892320 0.140319 0.101 Uiso 0.3333 1 calc R U P B 2
H31F H 0.261073 0.826559 0.109304 0.101 Uiso 0.3333 1 calc R U P B 2
C313 C 0.0789(12) 0.7363(12) 0.6002(17) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31G H 0.083311 0.738970 0.666470 0.101 Uiso 0.3333 1 calc R U P B 2
H31H H 0.034775 0.698491 0.585402 0.101 Uiso 0.3333 1 calc R U P B 2
C314 C 0.0839(17) 0.8014(14) 0.5639(16) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31I H 0.046077 0.804319 0.588649 0.101 Uiso 0.3333 1 calc R U P B 2
H31J H 0.124655 0.839003 0.588905 0.101 Uiso 0.3333 1 calc R U P B 2
C315 C 0.0604(16) 0.8456(15) 0.4430(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31K H 0.075049 0.884955 0.481813 0.101 Uiso 0.3333 1 calc R U P B 2
H31L H 0.011629 0.819265 0.447171 0.101 Uiso 0.3333 1 calc R U P B 2
C316 C 0.079(2) 0.8700(15) 0.3439(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31M H 0.044966 0.879424 0.319628 0.101 Uiso 0.3333 1 calc R U P B 2
H31N H 0.121673 0.912049 0.343841 0.101 Uiso 0.3333 1 calc R U P B 2
C317 C 0.0956(12) 0.8501(13) 0.2016(15) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31O H 0.099910 0.894520 0.203284 0.101 Uiso 0.3333 1 calc R U P B 2
H31P H 0.055775 0.821384 0.165479 0.101 Uiso 0.3333 1 calc R U P B 2
C318 C 0.1542(12) 0.8563(12) 0.1523(17) 0.0839(17) Uiso 0.3333 1 d D U P B 2
H31Q H 0.191088 0.902196 0.159952 0.101 Uiso 0.3333 1 calc R U P B 2
H31R H 0.143168 0.849946 0.087488 0.101 Uiso 0.3333 1 calc R U P B 2
K41 K 0.1413(6) 0.7768(6) 0.3571(7) 0.037(2) Uani 0.3333 1 d D . P C 3
N41 N 0.0939(9) 0.7573(9) 0.5450(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
N42 N 0.1968(9) 0.7911(9) 0.1717(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O41 O 0.0605(10) 0.8225(11) 0.4040(12) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O42 O 0.0896(10) 0.8176(11) 0.2344(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O43 O 0.0645(11) 0.6473(10) 0.4257(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O44 O 0.1373(10) 0.6666(10) 0.2763(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O45 O 0.2383(10) 0.8354(11) 0.4988(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
O46 O 0.2829(11) 0.8734(12) 0.3194(13) 0.0839(17) Uiso 0.3333 1 d D U P C 3
C401 C 0.0329(11) 0.7656(13) 0.5524(16) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40A H -0.006931 0.722389 0.539742 0.101 Uiso 0.3333 1 calc R U P C 3
H40B H 0.029470 0.777724 0.615066 0.101 Uiso 0.3333 1 calc R U P C 3
C402 C 0.0328(13) 0.8163(12) 0.4908(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40C H -0.013576 0.805958 0.483340 0.101 Uiso 0.3333 1 calc R U P C 3
H40D H 0.057067 0.859909 0.520891 0.101 Uiso 0.3333 1 calc R U P C 3
C403 C 0.0180(11) 0.8264(15) 0.3487(14) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40E H 0.008019 0.860518 0.370543 0.101 Uiso 0.3333 1 calc R U P C 3
H40F H -0.023872 0.783455 0.347436 0.101 Uiso 0.3333 1 calc R U P C 3
C404 C 0.0491(17) 0.8454(19) 0.2467(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40G H 0.013102 0.827608 0.201622 0.101 Uiso 0.3333 1 calc R U P C 3
H40H H 0.075251 0.894048 0.239630 0.101 Uiso 0.3333 1 calc R U P C 3
C405 C 0.1088(10) 0.8281(12) 0.1454(14) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40I H 0.112710 0.870682 0.127029 0.101 Uiso 0.3333 1 calc R U P C 3
H40J H 0.072363 0.793033 0.109596 0.101 Uiso 0.3333 1 calc R U P C 3
C406 C 0.1731(11) 0.8298(13) 0.1178(17) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40K H 0.167696 0.814207 0.054825 0.101 Uiso 0.3333 1 calc R U P C 3
H40L H 0.208824 0.876631 0.118083 0.101 Uiso 0.3333 1 calc R U P C 3
C407 C 0.0721(15) 0.6886(11) 0.5801(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40M H 0.040688 0.679403 0.630093 0.101 Uiso 0.3333 1 calc R U P C 3
H40N H 0.111275 0.688623 0.605498 0.101 Uiso 0.3333 1 calc R U P C 3
C408 C 0.0392(13) 0.6312(11) 0.5126(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40O H 0.044494 0.594124 0.534612 0.101 Uiso 0.3333 1 calc R U P C 3
H40P H -0.008760 0.615682 0.510576 0.101 Uiso 0.3333 1 calc R U P C 3
C409 C 0.0773(19) 0.5952(13) 0.4067(18) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H40Q H 0.035074 0.552627 0.405621 0.101 Uiso 0.3333 1 calc R U P C 3
H40R H 0.105311 0.592771 0.454812 0.101 Uiso 0.3333 1 calc R U P C 3
C410 C 0.1126(15) 0.6059(12) 0.3154(16) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41A H 0.149521 0.597053 0.323580 0.101 Uiso 0.3333 1 calc R U P C 3
H41B H 0.080976 0.572418 0.272869 0.101 Uiso 0.3333 1 calc R U P C 3
C411 C 0.134(2) 0.6614(11) 0.1869(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41C H 0.086989 0.643927 0.169199 0.101 Uiso 0.3333 1 calc R U P C 3
H41D H 0.145929 0.628034 0.169090 0.101 Uiso 0.3333 1 calc R U P C 3
C412 C 0.1773(15) 0.7257(10) 0.1318(16) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41E H 0.218430 0.725842 0.115323 0.101 Uiso 0.3333 1 calc R U P C 3
H41F H 0.153526 0.722149 0.075147 0.101 Uiso 0.3333 1 calc R U P C 3
C413 C 0.1474(10) 0.8076(12) 0.6067(17) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41G H 0.137195 0.791586 0.669504 0.101 Uiso 0.3333 1 calc R U P C 3
H41H H 0.147310 0.849903 0.603211 0.101 Uiso 0.3333 1 calc R U P C 3
C414 C 0.2177(11) 0.8201(18) 0.5818(16) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41I H 0.250016 0.856186 0.620825 0.101 Uiso 0.3333 1 calc R U P C 3
H41J H 0.219361 0.779811 0.597680 0.101 Uiso 0.3333 1 calc R U P C 3
C415 C 0.3018(12) 0.8754(18) 0.4826(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41K H 0.327349 0.862877 0.523240 0.101 Uiso 0.3333 1 calc R U P C 3
H41L H 0.312786 0.920884 0.498864 0.101 Uiso 0.3333 1 calc R U P C 3
C416 C 0.3262(12) 0.877(2) 0.3844(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41M H 0.369050 0.918040 0.375783 0.101 Uiso 0.3333 1 calc R U P C 3
H41N H 0.334059 0.839162 0.376344 0.101 Uiso 0.3333 1 calc R U P C 3
C417 C 0.3108(12) 0.8800(13) 0.2361(15) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41O H 0.353259 0.880777 0.244731 0.101 Uiso 0.3333 1 calc R U P C 3
H41P H 0.321604 0.923823 0.212188 0.101 Uiso 0.3333 1 calc R U P C 3
C418 C 0.2728(11) 0.8297(13) 0.1653(16) 0.0839(17) Uiso 0.3333 1 d D U P C 3
H41Q H 0.288190 0.797177 0.164974 0.101 Uiso 0.3333 1 calc R U P C 3
H41R H 0.284863 0.852533 0.106383 0.101 Uiso 0.3333 1 calc R U P C 3


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
Co I1 2.534(3) . ?
Co I2 2.551(3) . ?
Co N1 2.001(8) . ?
Co N2 2.012(9) . ?
N1 C1 1.362(13) . ?
N1 C8 1.396(13) 4_565 ?
N2 C2 1.353(13) . ?
N2 C3 1.404(13) . ?
C1 C2 1.387(14) 4_565 ?
C1 C2 1.429(14) . ?
C3 C4 1.385(15) . ?
C3 C8 1.422(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.340(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(15) . ?
K21 N21 2.90(2) . ?
K21 O21 2.63(2) . ?
K21 O22 2.56(2) . ?
K21 O23 2.77(2) . ?
K21 O24 2.74(2) . ?
K21 O25 2.83(2) . ?
N21 C201 1.503(18) . ?
N21 C207 1.482(18) . ?
N21 C213 1.492(18) . ?
N22 C206 1.476(18) . ?
N22 C212 1.451(19) . ?
N22 C218 1.509(19) . ?
O21 C202 1.39(2) . ?
O21 C203 1.30(2) . ?
O22 C204 1.37(2) . ?
O22 C205 1.353(19) . ?
O23 C208 1.36(2) . ?
O23 C209 1.39(2) . ?
O24 C210 1.34(2) . ?
O24 C211 1.31(2) . ?
O25 C214 1.28(2) . ?
O25 C215 1.30(2) . ?
O26 C216 1.35(2) . ?
O26 C217 1.35(2) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C201 C202 1.469(19) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C203 H20E 0.9700 . ?
C203 H20F 0.9700 . ?
C203 C204 1.610(19) . ?
C204 H20G 0.9700 . ?
C204 H20H 0.9700 . ?
C205 H20I 0.9700 . ?
C205 H20J 0.9700 . ?
C205 C206 1.508(18) . ?
C206 H20K 0.9700 . ?
C206 H20L 0.9700 . ?
C207 H20M 0.9700 . ?
C207 H20N 0.9700 . ?
C207 C208 1.506(19) . ?
C208 H20O 0.9700 . ?
C208 H20P 0.9700 . ?
C209 H20Q 0.9700 . ?
C209 H20R 0.9700 . ?
C209 C210 1.512(19) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C211 C212 1.530(19) . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 H21G 0.9700 . ?
C213 H21H 0.9700 . ?
C213 C214 1.53(2) . ?
C214 H21I 0.9700 . ?
C214 H21J 0.9700 . ?
C215 H21K 0.9700 . ?
C215 H21L 0.9700 . ?
C215 C216 1.531(19) . ?
C216 H21M 0.9700 . ?
C216 H21N 0.9700 . ?
C217 H21O 0.9700 . ?
C217 H21P 0.9700 . ?
C217 C218 1.467(19) . ?
C218 H21Q 0.9700 . ?
C218 H21R 0.9700 . ?
K31 N31 2.90(2) . ?
K31 N32 2.935(19) . ?
K31 O31 2.63(2) . ?
K31 O32 2.56(2) . ?
K31 O33 2.77(2) . ?
K31 O34 2.74(2) . ?
K31 O35 2.83(2) . ?
K31 O36 2.92(2) . ?
K31 C303 3.53(2) . ?
K31 C305 3.51(2) . ?
N31 C301 1.503(18) . ?
N31 C307 1.482(18) . ?
N31 C313 1.492(19) . ?
N32 C306 1.475(18) . ?
N32 C312 1.451(19) . ?
N32 C318 1.510(19) . ?
O31 C302 1.39(2) . ?
O31 C303 1.30(2) . ?
O32 C304 1.37(2) . ?
O32 C305 1.352(19) . ?
O33 C308 1.36(2) . ?
O33 C309 1.39(2) . ?
O34 C310 1.34(2) . ?
O34 C311 1.31(2) . ?
O35 C314 1.28(2) . ?
O35 C315 1.29(2) . ?
O36 C316 1.35(2) . ?
O36 C317 1.34(2) . ?
C301 H30A 0.9700 . ?
C301 H30B 0.9700 . ?
C301 C302 1.468(19) . ?
C302 H30C 0.9700 . ?
C302 H30D 0.9700 . ?
C303 H30E 0.9700 . ?
C303 H30F 0.9700 . ?
C303 C304 1.612(19) . ?
C304 H30G 0.9700 . ?
C304 H30H 0.9700 . ?
C305 H30I 0.9700 . ?
C305 H30J 0.9700 . ?
C305 C306 1.506(18) . ?
C306 H30K 0.9700 . ?
C306 H30L 0.9700 . ?
C307 H30M 0.9700 . ?
C307 H30N 0.9700 . ?
C307 C308 1.505(19) . ?
C308 H30O 0.9700 . ?
C308 H30P 0.9700 . ?
C309 H30Q 0.9700 . ?
C309 H30R 0.9700 . ?
C309 C310 1.511(19) . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C311 C312 1.530(19) . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 H31G 0.9700 . ?
C313 H31H 0.9700 . ?
C313 C314 1.53(2) . ?
C314 H31I 0.9700 . ?
C314 H31J 0.9700 . ?
C315 H31K 0.9700 . ?
C315 H31L 0.9700 . ?
C315 C316 1.530(19) . ?
C316 H31M 0.9700 . ?
C316 H31N 0.9700 . ?
C317 H31O 0.9700 . ?
C317 H31P 0.9700 . ?
C317 C318 1.466(19) . ?
C318 H31Q 0.9700 . ?
C318 H31R 0.9700 . ?
K41 N41 2.90(2) . ?
K41 N42 2.935(19) . ?
K41 O41 2.63(2) . ?
K41 O42 2.56(2) . ?
K41 O43 2.77(2) . ?
K41 O44 2.74(2) . ?
K41 O45 2.83(2) . ?
K41 O46 2.92(2) . ?
K41 C403 3.53(2) . ?
K41 C405 3.51(2) . ?
N41 C401 1.503(18) . ?
N41 C407 1.482(18) . ?
N41 C413 1.491(19) . ?
N42 C406 1.475(18) . ?
N42 C412 1.451(19) . ?
N42 C418 1.509(19) . ?
O41 C402 1.39(2) . ?
O41 C403 1.30(2) . ?
O42 C404 1.37(2) . ?
O42 C405 1.352(19) . ?
O43 C408 1.37(2) . ?
O43 C409 1.39(2) . ?
O44 C410 1.34(2) . ?
O44 C411 1.31(2) . ?
O45 C414 1.28(2) . ?
O45 C415 1.29(2) . ?
O46 C416 1.35(2) . ?
O46 C417 1.34(2) . ?
C401 H40A 0.9700 . ?
C401 H40B 0.9700 . ?
C401 C402 1.469(19) . ?
C402 H40C 0.9700 . ?
C402 H40D 0.9700 . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C403 C404 1.611(19) . ?
C404 H40G 0.9700 . ?
C404 H40H 0.9700 . ?
C405 H40I 0.9700 . ?
C405 H40J 0.9700 . ?
C405 C406 1.506(18) . ?
C406 H40K 0.9700 . ?
C406 H40L 0.9700 . ?
C407 H40M 0.9700 . ?
C407 H40N 0.9700 . ?
C407 C408 1.506(19) . ?
C408 H40O 0.9700 . ?
C408 H40P 0.9700 . ?
C409 H40Q 0.9700 . ?
C409 H40R 0.9700 . ?
C409 C410 1.510(19) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C411 C412 1.530(19) . ?
C412 H41E 0.9700 . ?
C412 H41F 0.9700 . ?
C413 H41G 0.9700 . ?
C413 H41H 0.9700 . ?
C413 C414 1.53(2) . ?
C414 H41I 0.9700 . ?
C414 H41J 0.9700 . ?
C415 H41K 0.9700 . ?
C415 H41L 0.9700 . ?
C415 C416 1.532(19) . ?
C416 H41M 0.9700 . ?
C416 H41N 0.9700 . ?
C417 H41O 0.9700 . ?
C417 H41P 0.9700 . ?
C417 C418 1.465(19) . ?
C418 H41Q 0.9700 . ?
C418 H41R 0.9700 . ?

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
I1 Co I2 111.35(5) . . ?
N1 Co I1 113.61(13) . . ?
N1 Co I2 112.80(13) . . ?
N1 Co N2 83.1(3) . . ?
N2 Co I1 116.53(12) . . ?
N2 Co I2 116.65(11) . . ?
C1 N1 Co 110.6(6) . . ?
C1 N1 C8 115.7(8) . 4_565 ?
C8 N1 Co 133.5(7) 4_565 . ?
C2 N2 Co 112.2(7) . . ?
C2 N2 C3 116.2(8) . . ?
C3 N2 Co 131.6(6) . . ?
N1 C1 C2 118.5(9) . . ?
N1 C1 C2 122.1(9) . 4_565 ?
C2 C1 C2 119.4(10) 4_565 . ?
N2 C2 C1 115.6(9) . . ?
N2 C2 C1 123.8(9) . 2_665 ?
C1 C2 C1 120.6(10) 2_665 . ?
N2 C3 C8 119.8(8) . . ?
C4 C3 N2 121.9(10) . . ?
C4 C3 C8 118.3(10) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(11) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(11) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(11) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(11) . . ?
C8 C7 H7 120.2 . . ?
N1 C8 C3 122.2(9) 2_665 . ?
C7 C8 N1 118.4(9) . 2_665 ?
C7 C8 C3 119.4(9) . . ?
O21 K21 N21 62.1(5) . . ?
O21 K21 O23 97.8(6) . . ?
O21 K21 O24 140.4(7) . . ?
O21 K21 O25 99.4(6) . . ?
O22 K21 N21 120.7(5) . . ?
O22 K21 O21 59.5(5) . . ?
O22 K21 O23 118.7(7) . . ?
O22 K21 O24 103.1(6) . . ?
O22 K21 O25 137.0(7) . . ?
O23 K21 N21 60.3(5) . . ?
O23 K21 O25 99.9(6) . . ?
O24 K21 N21 115.2(5) . . ?
O24 K21 O23 57.3(5) . . ?
O24 K21 O25 114.0(6) . . ?
O25 K21 N21 61.8(4) . . ?
C201 N21 K21 110.5(11) . . ?
C207 N21 K21 113.0(11) . . ?
C207 N21 C201 105.5(11) . . ?
C207 N21 C213 108.7(11) . . ?
C213 N21 K21 110.6(11) . . ?
C213 N21 C201 108.3(11) . . ?
C206 N22 K21 106.8(11) . . ?
C206 N22 C218 106.0(11) . . ?
C212 N22 K21 111.1(11) . . ?
C212 N22 C206 112.9(11) . . ?
C212 N22 C218 104.5(11) . . ?
C218 N22 K21 115.6(11) . . ?
C202 O21 K21 124.8(13) . . ?
C203 O21 K21 124.4(13) . . ?
C203 O21 C202 104.6(15) . . ?
C204 O22 K21 128.3(12) . . ?
C205 O22 K21 124.5(12) . . ?
C205 O22 C204 106.1(16) . . ?
C208 O23 K21 125.5(12) . . ?
C208 O23 C209 101.5(14) . . ?
C209 O23 K21 123.5(13) . . ?
C210 O24 K21 125.2(12) . . ?
C211 O24 K21 118.8(15) . . ?
C211 O24 C210 110.6(17) . . ?
C214 O25 K21 117.5(13) . . ?
C214 O25 C215 118.8(18) . . ?
C215 O25 K21 122.4(12) . . ?
C216 O26 K21 114.3(15) . . ?
C217 O26 K21 122.6(13) . . ?
C217 O26 C216 109.2(16) . . ?
N21 C201 H20A 108.5 . . ?
N21 C201 H20B 108.5 . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 N21 115.2(15) . . ?
C202 C201 H20A 108.5 . . ?
C202 C201 H20B 108.5 . . ?
O21 C202 C201 116.8(17) . . ?
O21 C202 H20C 108.1 . . ?
O21 C202 H20D 108.1 . . ?
C201 C202 H20C 108.1 . . ?
C201 C202 H20D 108.1 . . ?
H20C C202 H20D 107.3 . . ?
K21 C203 H20E 142.4 . . ?
K21 C203 H20F 102.7 . . ?
O21 C203 K21 37.9(10) . . ?
O21 C203 H20E 109.6 . . ?
O21 C203 H20F 109.6 . . ?
O21 C203 C204 110.4(14) . . ?
H20E C203 H20F 108.1 . . ?
C204 C203 K21 78.7(9) . . ?
C204 C203 H20E 109.6 . . ?
C204 C203 H20F 109.6 . . ?
O22 C204 C203 107.9(14) . . ?
O22 C204 H20G 110.1 . . ?
O22 C204 H20H 110.1 . . ?
C203 C204 H20G 110.1 . . ?
C203 C204 H20H 110.1 . . ?
H20G C204 H20H 108.4 . . ?
K21 C205 H20I 114.2 . . ?
K21 C205 H20J 131.8 . . ?
O22 C205 K21 37.0(10) . . ?
O22 C205 H20I 107.6 . . ?
O22 C205 H20J 107.6 . . ?
O22 C205 C206 118.8(16) . . ?
H20I C205 H20J 107.1 . . ?
C206 C205 K21 82.9(11) . . ?
C206 C205 H20I 107.6 . . ?
C206 C205 H20J 107.6 . . ?
N22 C206 C205 119.1(15) . . ?
N22 C206 H20K 107.5 . . ?
N22 C206 H20L 107.5 . . ?
C205 C206 H20K 107.5 . . ?
C205 C206 H20L 107.5 . . ?
H20K C206 H20L 107.0 . . ?
N21 C207 H20M 108.0 . . ?
N21 C207 H20N 108.0 . . ?
N21 C207 C208 117.1(15) . . ?
H20M C207 H20N 107.3 . . ?
C208 C207 H20M 108.0 . . ?
C208 C207 H20N 108.0 . . ?
O23 C208 C207 114.3(16) . . ?
O23 C208 H20O 108.7 . . ?
O23 C208 H20P 108.7 . . ?
C207 C208 H20O 108.7 . . ?
C207 C208 H20P 108.7 . . ?
H20O C208 H20P 107.6 . . ?
O23 C209 H20Q 109.5 . . ?
O23 C209 H20R 109.5 . . ?
O23 C209 C210 110.8(15) . . ?
H20Q C209 H20R 108.1 . . ?
C210 C209 H20Q 109.5 . . ?
C210 C209 H20R 109.5 . . ?
O24 C210 C209 117.2(16) . . ?
O24 C210 H21A 108.0 . . ?
O24 C210 H21B 108.0 . . ?
C209 C210 H21A 108.0 . . ?
C209 C210 H21B 108.0 . . ?
H21A C210 H21B 107.2 . . ?
O24 C211 H21C 108.0 . . ?
O24 C211 H21D 108.0 . . ?
O24 C211 C212 117.0(17) . . ?
H21C C211 H21D 107.3 . . ?
C212 C211 H21C 108.0 . . ?
C212 C211 H21D 108.0 . . ?
N22 C212 C211 119.9(17) . . ?
N22 C212 H21E 107.4 . . ?
N22 C212 H21F 107.4 . . ?
C211 C212 H21E 107.4 . . ?
C211 C212 H21F 107.4 . . ?
H21E C212 H21F 106.9 . . ?
N21 C213 H21G 109.1 . . ?
N21 C213 H21H 109.1 . . ?
N21 C213 C214 112.3(16) . . ?
H21G C213 H21H 107.9 . . ?
C214 C213 H21G 109.1 . . ?
C214 C213 H21H 109.1 . . ?
O25 C214 C213 118.6(19) . . ?
O25 C214 H21I 107.7 . . ?
O25 C214 H21J 107.7 . . ?
C213 C214 H21I 107.7 . . ?
C213 C214 H21J 107.7 . . ?
H21I C214 H21J 107.1 . . ?
O25 C215 H21K 108.0 . . ?
O25 C215 H21L 108.0 . . ?
O25 C215 C216 117.4(17) . . ?
H21K C215 H21L 107.2 . . ?
C216 C215 H21K 108.0 . . ?
C216 C215 H21L 108.0 . . ?
O26 C216 C215 113.9(16) . . ?
O26 C216 H21M 108.8 . . ?
O26 C216 H21N 108.8 . . ?
C215 C216 H21M 108.8 . . ?
C215 C216 H21N 108.8 . . ?
H21M C216 H21N 107.7 . . ?
O26 C217 H21O 107.7 . . ?
O26 C217 H21P 107.7 . . ?
O26 C217 C218 118.5(18) . . ?
H21O C217 H21P 107.1 . . ?
C218 C217 H21O 107.7 . . ?
C218 C217 H21P 107.7 . . ?
N22 C218 H21Q 107.8 . . ?
N22 C218 H21R 107.8 . . ?
C217 C218 N22 118.0(16) . . ?
C217 C218 H21Q 107.8 . . ?
C217 C218 H21R 107.8 . . ?
H21Q C218 H21R 107.1 . . ?
N31 K31 N32 174.8(5) . . ?
N31 K31 O36 118.8(5) . . ?
N31 K31 C303 77.6(4) . . ?
N31 K31 C305 139.2(5) . . ?
N32 K31 C303 107.6(5) . . ?
N32 K31 C305 46.0(3) . . ?
O31 K31 N31 62.1(5) . . ?
O31 K31 N32 123.1(5) . . ?
O31 K31 O33 97.8(6) . . ?
O31 K31 O34 140.4(7) . . ?
O31 K31 O35 99.4(6) . . ?
O31 K31 O36 118.8(7) . . ?
O31 K31 C303 17.7(4) . . ?
O31 K31 C305 77.7(5) . . ?
O32 K31 N31 120.7(5) . . ?
O32 K31 N32 64.5(5) . . ?
O32 K31 O31 59.5(5) . . ?
O32 K31 O33 118.8(7) . . ?
O32 K31 O34 103.0(6) . . ?
O32 K31 O35 137.0(7) . . ?
O32 K31 O36 97.5(6) . . ?
O32 K31 C303 43.2(4) . . ?
O32 K31 C305 18.5(4) . . ?
O33 K31 N31 60.4(5) . . ?
O33 K31 N32 117.4(6) . . ?
O33 K31 O35 99.9(6) . . ?
O33 K31 O36 138.5(6) . . ?
O33 K31 C303 100.1(6) . . ?
O33 K31 C305 123.2(6) . . ?
O34 K31 N31 115.3(5) . . ?
O34 K31 N32 61.3(5) . . ?
O34 K31 O33 57.3(5) . . ?
O34 K31 O35 114.0(6) . . ?
O34 K31 O36 97.5(6) . . ?
O34 K31 C303 128.0(7) . . ?
O34 K31 C305 90.8(5) . . ?
O35 K31 N31 61.8(4) . . ?
O35 K31 N32 115.2(5) . . ?
O35 K31 O36 57.8(5) . . ?
O35 K31 C303 115.9(6) . . ?
O35 K31 C305 136.8(6) . . ?
O36 K31 N32 59.2(4) . . ?
O36 K31 C303 120.8(7) . . ?
O36 K31 C305 85.5(5) . . ?
C305 K31 C303 61.6(4) . . ?
C301 N31 K31 110.5(11) . . ?
C307 N31 K31 113.1(11) . . ?
C307 N31 C301 105.4(11) . . ?
C307 N31 C313 108.6(11) . . ?
C313 N31 K31 110.6(11) . . ?
C313 N31 C301 108.3(11) . . ?
C306 N32 K31 106.8(11) . . ?
C306 N32 C318 106.0(11) . . ?
C312 N32 K31 111.2(11) . . ?
C312 N32 C306 113.0(11) . . ?
C312 N32 C318 104.5(12) . . ?
C318 N32 K31 115.4(11) . . ?
C302 O31 K31 124.9(13) . . ?
C303 O31 K31 124.4(13) . . ?
C303 O31 C302 104.7(16) . . ?
C304 O32 K31 128.1(12) . . ?
C305 O32 K31 124.5(12) . . ?
C305 O32 C304 106.1(16) . . ?
C308 O33 K31 125.5(12) . . ?
C308 O33 C309 101.5(14) . . ?
C309 O33 K31 123.5(13) . . ?
C310 O34 K31 125.0(12) . . ?
C311 O34 K31 118.9(15) . . ?
C311 O34 C310 110.7(17) . . ?
C314 O35 K31 117.5(14) . . ?
C314 O35 C315 119.6(18) . . ?
C315 O35 K31 122.5(12) . . ?
C316 O36 K31 114.4(15) . . ?
C317 O36 K31 122.7(13) . . ?
C317 O36 C316 109.5(16) . . ?
N31 C301 H30A 108.4 . . ?
N31 C301 H30B 108.4 . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 N31 115.4(15) . . ?
C302 C301 H30A 108.4 . . ?
C302 C301 H30B 108.4 . . ?
O31 C302 C301 117.2(17) . . ?
O31 C302 H30C 108.0 . . ?
O31 C302 H30D 108.0 . . ?
C301 C302 H30C 108.0 . . ?
C301 C302 H30D 108.0 . . ?
H30C C302 H30D 107.2 . . ?
K31 C303 H30E 142.8 . . ?
K31 C303 H30F 102.3 . . ?
O31 C303 K31 37.9(10) . . ?
O31 C303 H30E 109.7 . . ?
O31 C303 H30F 109.7 . . ?
O31 C303 C304 110.0(14) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 K31 78.6(9) . . ?
C304 C303 H30E 109.7 . . ?
C304 C303 H30F 109.7 . . ?
O32 C304 C303 107.7(15) . . ?
O32 C304 H30G 110.2 . . ?
O32 C304 H30H 110.2 . . ?
C303 C304 H30G 110.2 . . ?
C303 C304 H30H 110.2 . . ?
H30G C304 H30H 108.5 . . ?
K31 C305 H30I 130.4 . . ?
K31 C305 H30J 115.8 . . ?
O32 C305 K31 37.0(10) . . ?
O32 C305 H30I 107.5 . . ?
O32 C305 H30J 107.5 . . ?
O32 C305 C306 119.1(16) . . ?
H30I C305 H30J 107.0 . . ?
C306 C305 K31 82.9(11) . . ?
C306 C305 H30I 107.5 . . ?
C306 C305 H30J 107.5 . . ?
N32 C306 C305 119.4(15) . . ?
N32 C306 H30K 107.5 . . ?
N32 C306 H30L 107.5 . . ?
C305 C306 H30K 107.5 . . ?
C305 C306 H30L 107.5 . . ?
H30K C306 H30L 107.0 . . ?
N31 C307 H30M 108.0 . . ?
N31 C307 H30N 108.0 . . ?
N31 C307 C308 117.2(15) . . ?
H30M C307 H30N 107.2 . . ?
C308 C307 H30M 108.0 . . ?
C308 C307 H30N 108.0 . . ?
O33 C308 C307 114.3(16) . . ?
O33 C308 H30O 108.7 . . ?
O33 C308 H30P 108.7 . . ?
C307 C308 H30O 108.7 . . ?
C307 C308 H30P 108.7 . . ?
H30O C308 H30P 107.6 . . ?
O33 C309 H30Q 109.4 . . ?
O33 C309 H30R 109.4 . . ?
O33 C309 C310 111.0(15) . . ?
H30Q C309 H30R 108.0 . . ?
C310 C309 H30Q 109.4 . . ?
C310 C309 H30R 109.4 . . ?
O34 C310 C309 117.3(16) . . ?
O34 C310 H31A 108.0 . . ?
O34 C310 H31B 108.0 . . ?
C309 C310 H31A 108.0 . . ?
C309 C310 H31B 108.0 . . ?
H31A C310 H31B 107.2 . . ?
O34 C311 H31C 108.1 . . ?
O34 C311 H31D 108.1 . . ?
O34 C311 C312 116.9(17) . . ?
H31C C311 H31D 107.3 . . ?
C312 C311 H31C 108.1 . . ?
C312 C311 H31D 108.1 . . ?
N32 C312 C311 119.8(17) . . ?
N32 C312 H31E 107.4 . . ?
N32 C312 H31F 107.4 . . ?
C311 C312 H31E 107.4 . . ?
C311 C312 H31F 107.4 . . ?
H31E C312 H31F 106.9 . . ?
N31 C313 H31G 109.1 . . ?
N31 C313 H31H 109.1 . . ?
N31 C313 C314 112.3(16) . . ?
H31G C313 H31H 107.9 . . ?
C314 C313 H31G 109.1 . . ?
C314 C313 H31H 109.1 . . ?
O35 C314 C313 118.5(19) . . ?
O35 C314 H31I 107.7 . . ?
O35 C314 H31J 107.7 . . ?
C313 C314 H31I 107.7 . . ?
C313 C314 H31J 107.7 . . ?
H31I C314 H31J 107.1 . . ?
O35 C315 H31K 107.9 . . ?
O35 C315 H31L 107.9 . . ?
O35 C315 C316 117.6(17) . . ?
H31K C315 H31L 107.2 . . ?
C316 C315 H31K 107.9 . . ?
C316 C315 H31L 107.9 . . ?
O36 C316 C315 114.3(17) . . ?
O36 C316 H31M 108.7 . . ?
O36 C316 H31N 108.7 . . ?
C315 C316 H31M 108.7 . . ?
C315 C316 H31N 108.7 . . ?
H31M C316 H31N 107.6 . . ?
O36 C317 H31O 107.6 . . ?
O36 C317 H31P 107.6 . . ?
O36 C317 C318 118.9(18) . . ?
H31O C317 H31P 107.0 . . ?
C318 C317 H31O 107.6 . . ?
C318 C317 H31P 107.6 . . ?
N32 C318 H31Q 107.8 . . ?
N32 C318 H31R 107.8 . . ?
C317 C318 N32 118.1(16) . . ?
C317 C318 H31Q 107.8 . . ?
C317 C318 H31R 107.8 . . ?
H31Q C318 H31R 107.1 . . ?
N41 K41 N42 174.8(5) . . ?
N41 K41 O46 118.9(5) . . ?
N41 K41 C403 77.6(4) . . ?
N41 K41 C405 139.2(5) . . ?
N42 K41 C403 107.6(5) . . ?
N42 K41 C405 46.0(3) . . ?
O41 K41 N41 62.1(5) . . ?
O41 K41 N42 123.1(5) . . ?
O41 K41 O43 97.8(6) . . ?
O41 K41 O44 140.4(7) . . ?
O41 K41 O45 99.3(6) . . ?
O41 K41 O46 118.9(7) . . ?
O41 K41 C403 17.7(4) . . ?
O41 K41 C405 77.7(5) . . ?
O42 K41 N41 120.7(5) . . ?
O42 K41 N42 64.5(5) . . ?
O42 K41 O41 59.5(5) . . ?
O42 K41 O43 118.7(7) . . ?
O42 K41 O44 103.0(6) . . ?
O42 K41 O45 137.0(7) . . ?
O42 K41 O46 97.6(6) . . ?
O42 K41 C403 43.1(4) . . ?
O42 K41 C405 18.5(4) . . ?
O43 K41 N41 60.3(5) . . ?
O43 K41 N42 117.4(6) . . ?
O43 K41 O45 99.9(6) . . ?
O43 K41 O46 138.5(6) . . ?
O43 K41 C403 100.1(6) . . ?
O43 K41 C405 123.2(6) . . ?
O44 K41 N41 115.3(5) . . ?
O44 K41 N42 61.3(5) . . ?
O44 K41 O43 57.3(5) . . ?
O44 K41 O45 114.1(6) . . ?
O44 K41 O46 97.5(6) . . ?
O44 K41 C403 128.0(7) . . ?
O44 K41 C405 90.8(5) . . ?
O45 K41 N41 61.8(4) . . ?
O45 K41 N42 115.3(5) . . ?
O45 K41 O46 57.9(5) . . ?
O45 K41 C403 115.9(6) . . ?
O45 K41 C405 136.9(6) . . ?
O46 K41 N42 59.2(5) . . ?
O46 K41 C403 120.8(7) . . ?
O46 K41 C405 85.5(5) . . ?
C405 K41 C403 61.6(4) . . ?
C401 N41 K41 110.3(11) . . ?
C407 N41 K41 113.0(11) . . ?
C407 N41 C401 105.5(11) . . ?
C407 N41 C413 108.8(11) . . ?
C413 N41 K41 110.6(11) . . ?
C413 N41 C401 108.4(11) . . ?
C406 N42 K41 106.8(11) . . ?
C406 N42 C418 106.1(11) . . ?
C412 N42 K41 111.2(11) . . ?
C412 N42 C406 112.9(11) . . ?
C412 N42 C418 104.4(12) . . ?
C418 N42 K41 115.5(11) . . ?
C402 O41 K41 124.8(13) . . ?
C403 O41 K41 124.4(13) . . ?
C403 O41 C402 104.7(16) . . ?
C404 O42 K41 128.2(12) . . ?
C405 O42 K41 124.5(12) . . ?
C405 O42 C404 106.1(16) . . ?
C408 O43 K41 125.4(12) . . ?
C408 O43 C409 101.4(14) . . ?
C409 O43 K41 123.6(13) . . ?
C410 O44 K41 125.0(12) . . ?
C411 O44 K41 119.0(15) . . ?
C411 O44 C410 110.8(17) . . ?
C414 O45 K41 117.8(14) . . ?
C414 O45 C415 119.6(18) . . ?
C415 O45 K41 122.6(12) . . ?
C416 O46 K41 114.7(15) . . ?
C417 O46 K41 122.7(13) . . ?
C417 O46 C416 109.4(16) . . ?
N41 C401 H40A 108.5 . . ?
N41 C401 H40B 108.5 . . ?
H40A C401 H40B 107.5 . . ?
C402 C401 N41 115.2(15) . . ?
C402 C401 H40A 108.5 . . ?
C402 C401 H40B 108.5 . . ?
O41 C402 C401 117.1(17) . . ?
O41 C402 H40C 108.0 . . ?
O41 C402 H40D 108.0 . . ?
C401 C402 H40C 108.0 . . ?
C401 C402 H40D 108.0 . . ?
H40C C402 H40D 107.3 . . ?
K41 C403 H40E 142.6 . . ?
K41 C403 H40F 102.6 . . ?
O41 C403 K41 37.9(10) . . ?
O41 C403 H40E 109.6 . . ?
O41 C403 H40F 109.6 . . ?
O41 C403 C404 110.2(14) . . ?
H40E C403 H40F 108.1 . . ?
C404 C403 K41 78.6(9) . . ?
C404 C403 H40E 109.6 . . ?
C404 C403 H40F 109.6 . . ?
O42 C404 C403 107.8(14) . . ?
O42 C404 H40G 110.2 . . ?
O42 C404 H40H 110.2 . . ?
C403 C404 H40G 110.2 . . ?
C403 C404 H40H 110.2 . . ?
H40G C404 H40H 108.5 . . ?
K41 C405 H40I 130.5 . . ?
K41 C405 H40J 115.7 . . ?
O42 C405 K41 37.0(10) . . ?
O42 C405 H40I 107.5 . . ?
O42 C405 H40J 107.5 . . ?
O42 C405 C406 119.1(16) . . ?
H40I C405 H40J 107.0 . . ?
C406 C405 K41 82.9(11) . . ?
C406 C405 H40I 107.5 . . ?
C406 C405 H40J 107.5 . . ?
N42 C406 C405 119.3(15) . . ?
N42 C406 H40K 107.5 . . ?
N42 C406 H40L 107.5 . . ?
C405 C406 H40K 107.5 . . ?
C405 C406 H40L 107.5 . . ?
H40K C406 H40L 107.0 . . ?
N41 C407 H40M 108.0 . . ?
N41 C407 H40N 108.0 . . ?
N41 C407 C408 117.1(15) . . ?
H40M C407 H40N 107.3 . . ?
C408 C407 H40M 108.0 . . ?
C408 C407 H40N 108.0 . . ?
O43 C408 C407 114.3(16) . . ?
O43 C408 H40O 108.7 . . ?
O43 C408 H40P 108.7 . . ?
C407 C408 H40O 108.7 . . ?
C407 C408 H40P 108.7 . . ?
H40O C408 H40P 107.6 . . ?
O43 C409 H40Q 109.4 . . ?
O43 C409 H40R 109.4 . . ?
O43 C409 C410 111.1(15) . . ?
H40Q C409 H40R 108.0 . . ?
C410 C409 H40Q 109.4 . . ?
C410 C409 H40R 109.4 . . ?
O44 C410 C409 117.3(16) . . ?
O44 C410 H41A 108.0 . . ?
O44 C410 H41B 108.0 . . ?
C409 C410 H41A 108.0 . . ?
C409 C410 H41B 108.0 . . ?
H41A C410 H41B 107.2 . . ?
O44 C411 H41C 108.0 . . ?
O44 C411 H41D 108.0 . . ?
O44 C411 C412 117.0(17) . . ?
H41C C411 H41D 107.3 . . ?
C412 C411 H41C 108.0 . . ?
C412 C411 H41D 108.0 . . ?
N42 C412 C411 119.9(17) . . ?
N42 C412 H41E 107.4 . . ?
N42 C412 H41F 107.4 . . ?
C411 C412 H41E 107.4 . . ?
C411 C412 H41F 107.4 . . ?
H41E C412 H41F 106.9 . . ?
N41 C413 H41G 109.1 . . ?
N41 C413 H41H 109.1 . . ?
N41 C413 C414 112.4(16) . . ?
H41G C413 H41H 107.9 . . ?
C414 C413 H41G 109.1 . . ?
C414 C413 H41H 109.1 . . ?
O45 C414 C413 118.9(19) . . ?
O45 C414 H41I 107.6 . . ?
O45 C414 H41J 107.6 . . ?
C413 C414 H41I 107.6 . . ?
C413 C414 H41J 107.6 . . ?
H41I C414 H41J 107.0 . . ?
O45 C415 H41K 108.0 . . ?
O45 C415 H41L 108.0 . . ?
O45 C415 C416 117.0(18) . . ?
H41K C415 H41L 107.3 . . ?
C416 C415 H41K 108.0 . . ?
C416 C415 H41L 108.0 . . ?
O46 C416 C415 114.0(17) . . ?
O46 C416 H41M 108.8 . . ?
O46 C416 H41N 108.8 . . ?
C415 C416 H41M 108.8 . . ?
C415 C416 H41N 108.8 . . ?
H41M C416 H41N 107.7 . . ?
O46 C417 H41O 107.5 . . ?
O46 C417 H41P 107.5 . . ?
O46 C417 C418 119.1(18) . . ?
H41O C417 H41P 107.0 . . ?
C418 C417 H41O 107.5 . . ?
C418 C417 H41P 107.5 . . ?
N42 C418 H41Q 107.7 . . ?
N42 C418 H41R 107.7 . . ?
C417 C418 N42 118.3(16) . . ?
C417 C418 H41Q 107.7 . . ?
C417 C418 H41R 107.7 . . ?
H41Q C418 H41R 107.1 . . ?

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
Co N1 C1 C2 178.63(6) . . . 4_565 ?
Co N1 C1 C2 0.00(2) . . . . ?
Co N2 C2 C1 179.03(6) . . . 2_665 ?
Co N2 C2 C1 0.00(4) . . . . ?
Co N2 C3 C4 0.00(5) . . . . ?
Co N2 C3 C8 180.00(3) . . . . ?
N1 C1 C2 N2 0.00(4) . . . . ?
N1 C1 C2 C1 -179.06(6) . . . 2_665 ?
N2 C3 C4 C5 180.00(3) . . . . ?
N2 C3 C8 N1 1.81(12) . . . 2_665 ?
N2 C3 C8 C7 180.00(3) . . . . ?
C2 N2 C3 C4 180.00(4) . . . . ?
C2 N2 C3 C8 0.00(5) . . . . ?
C2 C1 C2 N2 -178.67(6) 4_565 . . . ?
C2 C1 C2 C1 2.26(11) 4_565 . . 2_665 ?
C3 N2 C2 C1 180.00(3) . . . . ?
C3 N2 C2 C1 -0.97(7) . . . 2_665 ?
C3 C4 C5 C6 0.00(5) . . . . ?
C4 C3 C8 N1 -178.18(11) . . . 2_665 ?
C4 C3 C8 C7 0.00(6) . . . . ?
C4 C5 C6 C7 0.00(5) . . . . ?
C5 C6 C7 C8 0.00(5) . . . . ?
C6 C7 C8 N1 178.26(10) . . . 2_665 ?
C6 C7 C8 C3 0.00(6) . . . . ?
C8 N1 C1 C2 1.59(10) 4_565 . . 4_565 ?
C8 N1 C1 C2 -177.04(13) 4_565 . . . ?
C8 C3 C4 C5 0.00(6) . . . . ?
K21 N21 C201 C202 34.1(18) . . . . ?
K21 N21 C207 C208 34.5(17) . . . . ?
K21 N21 C213 C214 39.9(18) . . . . ?
K21 N22 C206 C205 26.2(17) . . . . ?
K21 N22 C212 C211 1(2) . . . . ?
K21 N22 C218 C217 26.6(19) . . . . ?
K21 O21 C202 C201 20.3(18) . . . . ?
K21 O21 C203 C204 -35(3) . . . . ?
K21 O22 C204 C203 -18(4) . . . . ?
K21 O22 C205 C206 15.4(16) . . . . ?
K21 O23 C208 C207 16.9(17) . . . . ?
K21 O23 C209 C210 -29(3) . . . . ?
K21 O24 C210 C209 4(3) . . . . ?
K21 O24 C211 C212 -42(4) . . . . ?
K21 O25 C214 C213 35(3) . . . . ?
K21 O25 C215 C216 -11(3) . . . . ?
K21 O26 C216 C215 -43(3) . . . . ?
K21 O26 C217 C218 16.4(18) . . . . ?
K21 C203 C204 O22 10(2) . . . . ?
K21 C205 C206 N22 -20.9(14) . . . . ?
N21 C201 C202 O21 -37(2) . . . . ?
N21 C207 C208 O23 -35(2) . . . . ?
N21 C213 C214 O25 -53(3) . . . . ?
O21 C203 C204 O22 31(4) . . . . ?
O22 C205 C206 N22 -30(2) . . . . ?
O23 C209 C210 O24 16(3) . . . . ?
O24 C211 C212 N22 26(4) . . . . ?
O25 C215 C216 O26 38(4) . . . . ?
O26 C217 C218 N22 -29(2) . . . . ?
C201 N21 C207 C208 155.3(18) . . . . ?
C201 N21 C213 C214 -81(3) . . . . ?
C202 O21 C203 K21 -153(2) . . . . ?
C202 O21 C203 C204 172(2) . . . . ?
C203 O21 C202 C201 173(2) . . . . ?
C204 O22 C205 K21 169(3) . . . . ?
C204 O22 C205 C206 -176(2) . . . . ?
C205 O22 C204 C203 174(2) . . . . ?
C206 N22 C212 C211 -119(3) . . . . ?
C206 N22 C218 C217 145(2) . . . . ?
C207 N21 C201 C202 -88(2) . . . . ?
C207 N21 C213 C214 164(2) . . . . ?
C208 O23 C209 C210 -176(2) . . . . ?
C209 O23 C208 C207 164(2) . . . . ?
C210 O24 C211 C212 163(2) . . . . ?
C211 O24 C210 C209 157(3) . . . . ?
C212 N22 C206 C205 148.6(19) . . . . ?
C212 N22 C218 C217 -96(2) . . . . ?
C213 N21 C201 C202 155.3(19) . . . . ?
C213 N21 C207 C208 -89(2) . . . . ?
C214 O25 C215 C216 -179(3) . . . . ?
C215 O25 C214 C213 -157(3) . . . . ?
C216 O26 C217 C218 154(3) . . . . ?
C217 O26 C216 C215 175(2) . . . . ?
C218 N22 C206 C205 -98(2) . . . . ?
C218 N22 C212 C211 126(2) . . . . ?
K31 N31 C301 C302 -33.6(18) . . . . ?
K31 N31 C307 C308 -33.8(18) . . . . ?
K31 N31 C313 C314 -39.5(18) . . . . ?
K31 N32 C306 C305 -25.3(18) . . . . ?
K31 N32 C312 C311 0(2) . . . . ?
K31 N32 C318 C317 -27.0(18) . . . . ?
K31 O31 C302 C301 -17.6(18) . . . . ?
K31 O31 C303 C304 -36(3) . . . . ?
K31 O32 C304 C303 -20(4) . . . . ?
K31 O32 C305 C306 -12.8(17) . . . . ?
K31 O33 C308 C307 -17.6(16) . . . . ?
K31 O33 C309 C310 -28(3) . . . . ?
K31 O34 C310 C309 6(2) . . . . ?
K31 O34 C311 C312 42(4) . . . . ?
K31 O35 C314 C313 -36(3) . . . . ?
K31 O35 C315 C316 -9(3) . . . . ?
K31 O36 C316 C315 -42(3) . . . . ?
K31 O36 C317 C318 -12.8(19) . . . . ?
K31 C303 C304 O32 11(2) . . . . ?
K31 C305 C306 N32 20.1(15) . . . . ?
N31 C301 C302 O31 35(2) . . . . ?
N31 C307 C308 O33 35(2) . . . . ?
N31 C313 C314 O35 53(3) . . . . ?
O31 C303 C304 O32 33(3) . . . . ?
O32 C305 C306 N32 28(2) . . . . ?
O33 C309 C310 O34 13(3) . . . . ?
O34 C311 C312 N32 -27(4) . . . . ?
O35 C315 C316 O36 36(4) . . . . ?
O36 C317 C318 N32 27(2) . . . . ?
C301 N31 C307 C308 87(2) . . . . ?
C301 N31 C313 C314 -160.8(19) . . . . ?
C302 O31 C303 K31 -154(2) . . . . ?
C302 O31 C303 C304 170(2) . . . . ?
C303 O31 C302 C301 136(2) . . . . ?
C304 O32 C305 K31 168(2) . . . . ?
C304 O32 C305 C306 155(2) . . . . ?
C305 O32 C304 C303 172.8(19) . . . . ?
C306 N32 C312 C311 -120(3) . . . . ?
C306 N32 C318 C317 91(2) . . . . ?
C307 N31 C301 C302 -156.1(19) . . . . ?
C307 N31 C313 C314 85(2) . . . . ?
C308 O33 C309 C310 -175(2) . . . . ?
C309 O33 C308 C307 129(2) . . . . ?
C310 O34 C311 C312 -163(2) . . . . ?
C311 O34 C310 C309 -147(3) . . . . ?
C312 N32 C306 C305 97(2) . . . . ?
C312 N32 C318 C317 -149(2) . . . . ?
C313 N31 C301 C302 88(2) . . . . ?
C313 N31 C307 C308 -157.0(19) . . . . ?
C314 O35 C315 C316 164(3) . . . . ?
C315 O35 C314 C313 151(2) . . . . ?
C316 O36 C317 C318 126(3) . . . . ?
C317 O36 C316 C315 176(2) . . . . ?
C318 N32 C306 C305 -148.9(19) . . . . ?
C318 N32 C312 C311 125(3) . . . . ?
K41 N41 C401 C402 -34.6(17) . . . . ?
K41 N41 C407 C408 -34.4(18) . . . . ?
K41 N41 C413 C414 -39.7(19) . . . . ?
K41 N42 C406 C405 -25.6(18) . . . . ?
K41 N42 C412 C411 0(2) . . . . ?
K41 N42 C418 C417 -26.4(19) . . . . ?
K41 O41 C402 C401 -17.8(17) . . . . ?
K41 O41 C403 C404 -35(3) . . . . ?
K41 O42 C404 C403 -19(4) . . . . ?
K41 O42 C405 C406 -12.8(17) . . . . ?
K41 O43 C408 C407 -17.2(16) . . . . ?
K41 O43 C409 C410 -27(3) . . . . ?
K41 O44 C410 C409 7(2) . . . . ?
K41 O44 C411 C412 41(4) . . . . ?
K41 O45 C414 C413 -34(3) . . . . ?
K41 O45 C415 C416 -15(3) . . . . ?
K41 O46 C416 C415 -42(3) . . . . ?
K41 O46 C417 C418 -11(2) . . . . ?
K41 C403 C404 O42 11(2) . . . . ?
K41 C405 C406 N42 20.4(14) . . . . ?
N41 C401 C402 O41 36(2) . . . . ?
N41 C407 C408 O43 35(2) . . . . ?
N41 C413 C414 O45 52(3) . . . . ?
O41 C403 C404 O42 32(3) . . . . ?
O42 C405 C406 N42 28(2) . . . . ?
O43 C409 C410 O44 12(3) . . . . ?
O44 C411 C412 N42 -26(4) . . . . ?
O45 C415 C416 O46 39(4) . . . . ?
O46 C417 C418 N42 25(2) . . . . ?
C401 N41 C407 C408 86(2) . . . . ?
C401 N41 C413 C414 -160.8(19) . . . . ?
C402 O41 C403 K41 -153(2) . . . . ?
C402 O41 C403 C404 171(2) . . . . ?
C403 O41 C402 C401 136(2) . . . . ?
C404 O42 C405 K41 168(2) . . . . ?
C404 O42 C405 C406 156(2) . . . . ?
C405 O42 C404 C403 173.4(19) . . . . ?
C406 N42 C412 C411 -120(3) . . . . ?
C406 N42 C418 C417 92(2) . . . . ?
C407 N41 C401 C402 -157.0(18) . . . . ?
C407 N41 C413 C414 85(2) . . . . ?
C408 O43 C409 C410 -174(2) . . . . ?
C409 O43 C408 C407 130(2) . . . . ?
C410 O44 C411 C412 -163(2) . . . . ?
C411 O44 C410 C409 -147(3) . . . . ?
C412 N42 C406 C405 97(2) . . . . ?
C412 N42 C418 C417 -149(2) . . . . ?
C413 N41 C401 C402 87(2) . . . . ?
C413 N41 C407 C408 -157.7(19) . . . . ?
C414 O45 C415 C416 164(3) . . . . ?
C415 O45 C414 C413 147(2) . . . . ?
C416 O46 C417 C418 128(3) . . . . ?
C417 O46 C416 C415 175(2) . . . . ?
C418 N42 C406 C405 -149.3(19) . . . . ?
C418 N42 C412 C411 125(3) . . . . ?

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 -0.756 1285.0 433.3 '6 C6H4Cl2'
2 0.333 0.667 0.381 270.8 138.0 '3 C6H14'
3 0.667 0.333 0.881 270.8 127.0 '3 C6H14'

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATA-3CoCl2-2CV-4DCB
_database_code_depnum_ccdc_archive 'CCDC 2370276'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-18
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaaztrianthracene dianion with three cobalt (II) chlorides with two crystal violet counter cation, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C36 H18 N6 Co3 Cl6, 2(C25 H30 N3), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C110 H94 Cl14 Co3 N12'
_chemical_formula_weight         2257.06

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8315(3)
_cell_length_b                   35.4186(9)
_cell_length_c                   21.2974(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.961(3)
_cell_angle_gamma                90
_cell_volume                     10394.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    39401
_cell_measurement_theta_min      1.9770
_cell_measurement_theta_max      28.4740

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             4628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_T_min  0.80335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            102836
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24944
_reflns_number_gt                19809
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0446P)²+8.5996P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24944
_refine_ls_number_parameters     1217
_refine_ls_number_restraints     580
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_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
Co11 Co 0.76831(2) 0.49602(2) 0.81083(2) 0.01645(6) Uani 1 1 d . U . . .
Cl11 Cl 0.68873(4) 0.44182(2) 0.81882(3) 0.02496(11) Uani 1 1 d . U . . .
Cl12 Cl 0.91568(4) 0.49072(2) 0.86199(3) 0.03355(14) Uani 1 1 d . U . . .
Co12 Co 0.63459(2) 0.68013(2) 0.82426(2) 0.01848(7) Uani 1 1 d . U . . .
Cl13 Cl 0.48676(4) 0.70093(2) 0.84085(3) 0.03048(13) Uani 1 1 d . U . . .
Cl14 Cl 0.75560(4) 0.71284(2) 0.87585(3) 0.02618(12) Uani 1 1 d . U . . .
Co13 Co 0.73645(2) 0.60363(2) 0.54338(2) 0.01634(6) Uani 1 1 d . U . . .
Cl15 Cl 0.60666(4) 0.58156(2) 0.48398(3) 0.02455(11) Uani 1 1 d . U . . .
Cl16 Cl 0.83721(4) 0.62798(2) 0.47842(3) 0.02511(11) Uani 1 1 d . U . . .
N11 N 0.77285(12) 0.51901(5) 0.72355(8) 0.0156(3) Uani 1 1 d . U . . .
N12 N 0.70152(12) 0.54567(5) 0.82786(8) 0.0167(3) Uani 1 1 d . U . . .
N13 N 0.64380(12) 0.62318(5) 0.83238(8) 0.0172(3) Uani 1 1 d . U . . .
N14 N 0.67038(12) 0.66873(5) 0.73636(8) 0.0179(3) Uani 1 1 d . U . . .
N15 N 0.70874(12) 0.63710(5) 0.61758(8) 0.0170(3) Uani 1 1 d . U . . .
N16 N 0.77560(12) 0.56582(5) 0.61419(8) 0.0161(3) Uani 1 1 d . U . . .
C101 C 0.74351(14) 0.55481(5) 0.72259(9) 0.0155(4) Uani 1 1 d . U . . .
C102 C 0.70613(14) 0.56936(5) 0.77916(9) 0.0152(4) Uani 1 1 d . U . . .
C103 C 0.67845(14) 0.60760(6) 0.78178(9) 0.0159(4) Uani 1 1 d . U . . .
C104 C 0.68845(14) 0.63213(6) 0.72863(9) 0.0162(4) Uani 1 1 d . U . . .
C105 C 0.71299(14) 0.61685(6) 0.67075(10) 0.0162(4) Uani 1 1 d . U . . .
C106 C 0.74509(14) 0.57817(5) 0.66851(9) 0.0151(4) Uani 1 1 d . U . . .
C107 C 0.81114(13) 0.52897(5) 0.61402(9) 0.0152(4) Uani 1 1 d . U . . .
C108 C 0.85007(14) 0.51494(6) 0.56117(10) 0.0169(4) Uani 1 1 d . U . . .
H108 H 0.8553 0.5309 0.5258 0.020 Uiso 1 1 calc R U . . .
C109 C 0.88230(14) 0.47708(6) 0.55896(10) 0.0172(4) Uani 1 1 d . U . . .
C110 C 0.92218(15) 0.46178(6) 0.50490(10) 0.0202(4) Uani 1 1 d . U . . .
H110 H 0.9296 0.4775 0.4694 0.024 Uiso 1 1 calc R U . . .
C111 C 0.94967(15) 0.42490(6) 0.50370(11) 0.0234(4) Uani 1 1 d . U . . .
H111 H 0.9765 0.4152 0.4674 0.028 Uiso 1 1 calc R U . . .
C112 C 0.93890(16) 0.40072(6) 0.55569(11) 0.0239(4) Uani 1 1 d . U . . .
H112 H 0.9577 0.3750 0.5538 0.029 Uiso 1 1 calc R U . . .
C113 C 0.90166(15) 0.41435(6) 0.60821(10) 0.0209(4) Uani 1 1 d . U . . .
H113 H 0.8944 0.3980 0.6428 0.025 Uiso 1 1 calc R U . . .
C114 C 0.87330(14) 0.45294(6) 0.61205(10) 0.0175(4) Uani 1 1 d . U . . .
C115 C 0.83718(14) 0.46789(6) 0.66664(10) 0.0171(4) Uani 1 1 d . U . . .
H115 H 0.8334 0.4522 0.7025 0.020 Uiso 1 1 calc R U . . .
C116 C 0.80712(14) 0.50513(5) 0.66871(9) 0.0155(4) Uani 1 1 d . U . . .
C117 C 0.65957(14) 0.55993(6) 0.88026(9) 0.0170(4) Uani 1 1 d . U . . .
C118 C 0.64443(15) 0.53640(6) 0.93039(10) 0.0195(4) Uani 1 1 d . U . . .
H118 H 0.6647 0.5108 0.9294 0.023 Uiso 1 1 calc R U . . .
C119 C 0.59913(14) 0.54998(6) 0.98312(10) 0.0194(4) Uani 1 1 d . U . . .
C120 C 0.58324(15) 0.52635(6) 1.03527(10) 0.0229(4) Uani 1 1 d . U . . .
H120 H 0.6040 0.5008 1.0354 0.028 Uiso 1 1 calc R U . . .
C121 C 0.53822(16) 0.54016(7) 1.08521(11) 0.0262(5) Uani 1 1 d . U . . .
H121 H 0.5288 0.5242 1.1200 0.031 Uiso 1 1 calc R U . . .
C122 C 0.50558(16) 0.57795(7) 1.08549(11) 0.0251(4) Uani 1 1 d . U . . .
H122 H 0.4738 0.5871 1.1202 0.030 Uiso 1 1 calc R U . . .
C123 C 0.51938(15) 0.60144(6) 1.03613(10) 0.0219(4) Uani 1 1 d . U . . .
H123 H 0.4972 0.6268 1.0368 0.026 Uiso 1 1 calc R U . . .
C124 C 0.56676(14) 0.58816(6) 0.98375(10) 0.0185(4) Uani 1 1 d . U . . .
C125 C 0.58276(14) 0.61191(6) 0.93260(10) 0.0182(4) Uani 1 1 d . U . . .
H125 H 0.5616 0.6374 0.9330 0.022 Uiso 1 1 calc R U . . .
C126 C 0.62885(14) 0.59864(6) 0.88180(9) 0.0165(4) Uani 1 1 d . U . . .
C127 C 0.67520(14) 0.69184(6) 0.68371(10) 0.0180(4) Uani 1 1 d . U . . .
C129 C 0.66247(15) 0.75421(6) 0.63691(11) 0.0227(4) Uani 1 1 d . U . . .
C128 C 0.66501(16) 0.73031(6) 0.69000(11) 0.0221(4) Uani 1 1 d . U . . .
H128 H 0.6596 0.7409 0.7306 0.026 Uiso 1 1 calc R U . . .
C130 C 0.65461(17) 0.79415(6) 0.64289(12) 0.0278(5) Uani 1 1 d . U . . .
H130 H 0.6521 0.8052 0.6834 0.033 Uiso 1 1 calc R U . . .
C131 C 0.65067(18) 0.81660(7) 0.59044(12) 0.0322(5) Uani 1 1 d . U . . .
H131 H 0.6454 0.8432 0.5947 0.039 Uiso 1 1 calc R U . . .
C132 C 0.65437(18) 0.80059(7) 0.52995(12) 0.0324(5) Uani 1 1 d . U . . .
H132 H 0.6512 0.8166 0.4940 0.039 Uiso 1 1 calc R U . . .
C133 C 0.66250(17) 0.76231(6) 0.52242(12) 0.0281(5) Uani 1 1 d . U . . .
H133 H 0.6647 0.7520 0.4814 0.034 Uiso 1 1 calc R U . . .
C134 C 0.66768(15) 0.73792(6) 0.57583(11) 0.0220(4) Uani 1 1 d . U . . .
C135 C 0.68122(15) 0.69851(6) 0.57022(10) 0.0205(4) Uani 1 1 d . U . . .
H135 H 0.6857 0.6877 0.5297 0.025 Uiso 1 1 calc R U . . .
C136 C 0.68799(14) 0.67552(6) 0.62284(10) 0.0177(4) Uani 1 1 d . U . . .
N21 N 0.59205(13) 0.46949(6) 0.61692(9) 0.0268(4) Uani 1 1 d . U . . .
N22 N 0.22327(13) 0.53592(5) 0.96098(9) 0.0236(4) Uani 1 1 d . U . . .
N23 N 0.32280(15) 0.73250(6) 0.65580(11) 0.0366(5) Uani 1 1 d . U . . .
C201 C 0.39313(15) 0.58292(6) 0.74099(10) 0.0220(4) Uani 1 1 d . U . . .
C202 C 0.44768(15) 0.55566(6) 0.70922(10) 0.0222(4) Uani 1 1 d . U . . .
C203 C 0.46822(16) 0.55871(6) 0.64497(11) 0.0242(4) Uani 1 1 d . U . . .
H203 H 0.4470 0.5806 0.6219 0.029 Uiso 1 1 calc R U . . .
C204 C 0.51720(16) 0.53139(7) 0.61525(11) 0.0253(4) Uani 1 1 d . U . . .
H204 H 0.5312 0.5352 0.5728 0.030 Uiso 1 1 calc R U . . .
C205 C 0.54751(15) 0.49743(6) 0.64648(11) 0.0237(4) Uani 1 1 d . U . . .
C206 C 0.52952(15) 0.49418(6) 0.71115(11) 0.0240(4) Uani 1 1 d . U . . .
H206 H 0.5498 0.4721 0.7340 0.029 Uiso 1 1 calc R U . . .
C207 C 0.48376(15) 0.52224(6) 0.74063(11) 0.0229(4) Uani 1 1 d . U . . .
H207 H 0.4754 0.5195 0.7842 0.028 Uiso 1 1 calc R U . . .
C208 C 0.34788(15) 0.57093(6) 0.79724(10) 0.0216(4) Uani 1 1 d . U . . .
C209 C 0.29860(15) 0.53626(6) 0.79953(10) 0.0212(4) Uani 1 1 d . U . . .
H209 H 0.2951 0.5202 0.7637 0.025 Uiso 1 1 calc R U . . .
C210 C 0.25535(15) 0.52495(6) 0.85223(10) 0.0215(4) Uani 1 1 d . U . . .
H210 H 0.2199 0.5019 0.8515 0.026 Uiso 1 1 calc R U . . .
C211 C 0.26320(15) 0.54731(6) 0.90761(10) 0.0205(4) Uani 1 1 d . U . . .
C212 C 0.31425(15) 0.58188(6) 0.90579(10) 0.0226(4) Uani 1 1 d . U . . .
H212 H 0.3221 0.5971 0.9426 0.027 Uiso 1 1 calc R U . . .
C213 C 0.35264(15) 0.59378(6) 0.85169(10) 0.0224(4) Uani 1 1 d . U . . .
H213 H 0.3829 0.6178 0.8510 0.027 Uiso 1 1 calc R U . . .
C214 C 0.37849(15) 0.62127(6) 0.72015(10) 0.0223(4) Uani 1 1 d . U . . .
C215 C 0.29356(16) 0.64117(6) 0.73328(11) 0.0244(4) Uani 1 1 d . U . . .
H215 H 0.2486 0.6291 0.7580 0.029 Uiso 1 1 calc R U . . .
C216 C 0.27365(17) 0.67707(6) 0.71174(11) 0.0267(5) Uani 1 1 d . U . . .
H216 H 0.2148 0.6890 0.7206 0.032 Uiso 1 1 calc R U . . .
C217 C 0.34016(17) 0.69664(6) 0.67633(11) 0.0278(5) Uani 1 1 d . U . . .
C218 C 0.42619(17) 0.67728(6) 0.66357(11) 0.0266(5) Uani 1 1 d . U . . .
H218 H 0.4724 0.6896 0.6402 0.032 Uiso 1 1 calc R U . . .
C219 C 0.44372(16) 0.64118(6) 0.68434(11) 0.0242(4) Uani 1 1 d . U . . .
H219 H 0.5017 0.6290 0.6744 0.029 Uiso 1 1 calc R U . . .
C220 C 0.61316(17) 0.47308(7) 0.55102(11) 0.0300(5) Uani 1 1 d . U . . .
H22A H 0.5546 0.4673 0.5235 0.045 Uiso 1 1 calc R U . . .
H22B H 0.6648 0.4554 0.5424 0.045 Uiso 1 1 calc R U . . .
H22C H 0.6342 0.4989 0.5431 0.045 Uiso 1 1 calc R U . . .
C221 C 0.60490(18) 0.43181(7) 0.64421(12) 0.0330(5) Uani 1 1 d . U . . .
H22D H 0.6309 0.4339 0.6884 0.050 Uiso 1 1 calc R U . . .
H22E H 0.6502 0.4174 0.6206 0.050 Uiso 1 1 calc R U . . .
H22F H 0.5422 0.4188 0.6420 0.050 Uiso 1 1 calc R U . . .
C222 C 0.16549(16) 0.50137(6) 0.96095(11) 0.0264(5) Uani 1 1 d . U . . .
H22G H 0.1112 0.5031 0.9283 0.040 Uiso 1 1 calc R U . . .
H22H H 0.1402 0.4982 1.0022 0.040 Uiso 1 1 calc R U . . .
H22I H 0.2063 0.4797 0.9523 0.040 Uiso 1 1 calc R U . . .
C223 C 0.23695(17) 0.55848(7) 1.01828(11) 0.0280(5) Uani 1 1 d . U . . .
H22J H 0.3063 0.5601 1.0319 0.042 Uiso 1 1 calc R U . . .
H22K H 0.2027 0.5466 1.0515 0.042 Uiso 1 1 calc R U . . .
H22L H 0.2110 0.5839 1.0100 0.042 Uiso 1 1 calc R U . . .
C224 C 0.2365(2) 0.75278(8) 0.67181(16) 0.0493(7) Uani 1 1 d . U . . .
H22M H 0.1784 0.7387 0.6561 0.074 Uiso 1 1 calc R U . . .
H22N H 0.2352 0.7779 0.6524 0.074 Uiso 1 1 calc R U . . .
H22O H 0.2379 0.7554 0.7177 0.074 Uiso 1 1 calc R U . . .
C225 C 0.3952(2) 0.75315(8) 0.62334(17) 0.0508(8) Uani 1 1 d . U . . .
H22P H 0.4533 0.7572 0.6523 0.076 Uiso 1 1 calc R U . . .
H22Q H 0.3684 0.7776 0.6091 0.076 Uiso 1 1 calc R U . . .
H22R H 0.4123 0.7385 0.5869 0.076 Uiso 1 1 calc R U . . .
N31 N 0.17611(14) 0.48533(5) 0.64370(9) 0.0267(4) Uani 1 1 d . U . . .
N32 N -0.08656(14) 0.60136(6) 1.00311(9) 0.0275(4) Uani 1 1 d . U . . .
N33 N -0.08321(14) 0.74431(6) 0.60428(10) 0.0313(4) Uani 1 1 d . U . . .
C301 C -0.00023(15) 0.61233(6) 0.74879(11) 0.0214(4) Uani 1 1 d . U . . .
C302 C 0.04411(15) 0.57993(6) 0.72069(10) 0.0205(4) Uani 1 1 d . U . . .
C303 C 0.11256(15) 0.58382(6) 0.67566(10) 0.0216(4) Uani 1 1 d . U . . .
H303 H 0.1278 0.6083 0.6613 0.026 Uiso 1 1 calc R U . . .
C304 C 0.15760(15) 0.55305(6) 0.65216(10) 0.0223(4) Uani 1 1 d . U . . .
H304 H 0.2064 0.5568 0.6240 0.027 Uiso 1 1 calc R U . . .
C305 C 0.13307(15) 0.51581(6) 0.66890(10) 0.0213(4) Uani 1 1 d . U . . .
C306 C 0.06295(15) 0.51167(6) 0.71317(11) 0.0223(4) Uani 1 1 d . U . . .
H306 H 0.0440 0.4871 0.7252 0.027 Uiso 1 1 calc R U . . .
C307 C 0.02212(15) 0.54267(6) 0.73885(10) 0.0209(4) Uani 1 1 d . U . . .
H307 H -0.0224 0.5390 0.7699 0.025 Uiso 1 1 calc R U . . .
C308 C -0.02178(15) 0.61031(6) 0.81371(10) 0.0217(4) Uani 1 1 d . U . . .
C309 C 0.03596(16) 0.58856(6) 0.85864(11) 0.0259(5) Uani 1 1 d . U . . .
H309 H 0.0901 0.5752 0.8453 0.031 Uiso 1 1 calc R U . . .
C310 C 0.01665(16) 0.58609(7) 0.92034(11) 0.0268(5) Uani 1 1 d . U . . .
H310 H 0.0584 0.5717 0.9490 0.032 Uiso 1 1 calc R U . . .
C311 C -0.06498(16) 0.60468(6) 0.94229(11) 0.0234(4) Uani 1 1 d . U . . .
C312 C -0.12221(15) 0.62728(6) 0.89845(11) 0.0228(4) Uani 1 1 d . U . . .
H312 H -0.1765 0.6405 0.9118 0.027 Uiso 1 1 calc R U . . .
C313 C -0.10017(15) 0.63025(6) 0.83691(11) 0.0224(4) Uani 1 1 d . U . . .
H313 H -0.1388 0.6462 0.8090 0.027 Uiso 1 1 calc R U . . .
C314 C -0.02113(15) 0.64599(6) 0.71210(11) 0.0221(4) Uani 1 1 d . U . . .
C315 C -0.02442(16) 0.68228(6) 0.74033(11) 0.0259(5) Uani 1 1 d . U . . .
H315 H -0.0131 0.6843 0.7848 0.031 Uiso 1 1 calc R U . . .
C316 C -0.04330(17) 0.71442(7) 0.70574(12) 0.0285(5) Uani 1 1 d . U . . .
H316 H -0.0441 0.7381 0.7266 0.034 Uiso 1 1 calc R U . . .
C317 C -0.06176(16) 0.71281(6) 0.63915(12) 0.0264(4) Uani 1 1 d . U . . .
C318 C -0.05862(15) 0.67675(6) 0.61008(11) 0.0247(4) Uani 1 1 d . U . . .
H318 H -0.0700 0.6747 0.5656 0.030 Uiso 1 1 calc R U . . .
C319 C -0.03932(15) 0.64483(6) 0.64555(11) 0.0228(4) Uani 1 1 d . U . . .
H319 H -0.0381 0.6211 0.6248 0.027 Uiso 1 1 calc R U . . .
C320 C 0.26251(17) 0.49002(7) 0.60932(12) 0.0318(5) Uani 1 1 d . U . . .
H32A H 0.2475 0.5069 0.5734 0.048 Uiso 1 1 calc R U . . .
H32B H 0.2827 0.4654 0.5941 0.048 Uiso 1 1 calc R U . . .
H32C H 0.3151 0.5009 0.6375 0.048 Uiso 1 1 calc R U . . .
C321 C 0.15089(18) 0.44700(7) 0.66074(14) 0.0367(6) Uani 1 1 d . U . . .
H32D H 0.1807 0.4412 0.7031 0.055 Uiso 1 1 calc R U . . .
H32E H 0.1748 0.4292 0.6304 0.055 Uiso 1 1 calc R U . . .
H32F H 0.0802 0.4447 0.6602 0.055 Uiso 1 1 calc R U . . .
C322 C -0.02585(18) 0.57894(7) 1.04842(11) 0.0305(5) Uani 1 1 d . U . . .
H32G H -0.0151 0.5539 1.0306 0.046 Uiso 1 1 calc R U . . .
H32H H -0.0583 0.5762 1.0873 0.046 Uiso 1 1 calc R U . . .
H32I H 0.0367 0.5916 1.0578 0.046 Uiso 1 1 calc R U . . .
C323 C -0.16634(17) 0.62288(8) 1.02581(12) 0.0329(5) Uani 1 1 d . U . . .
H32J H -0.1575 0.6498 1.0170 0.049 Uiso 1 1 calc R U . . .
H32K H -0.1673 0.6192 1.0713 0.049 Uiso 1 1 calc R U . . .
H32L H -0.2279 0.6142 1.0044 0.049 Uiso 1 1 calc R U . . .
C324 C -0.0899(2) 0.78096(7) 0.63534(14) 0.0387(6) Uani 1 1 d . U . . .
H32M H -0.1327 0.7788 0.6695 0.058 Uiso 1 1 calc R U . . .
H32N H -0.1164 0.7997 0.6046 0.058 Uiso 1 1 calc R U . . .
H32O H -0.0252 0.7889 0.6526 0.058 Uiso 1 1 calc R U . . .
C325 C -0.09171(18) 0.74294(7) 0.53558(12) 0.0346(5) Uani 1 1 d . U . . .
H32P H -0.0279 0.7377 0.5207 0.052 Uiso 1 1 calc R U . . .
H32Q H -0.1156 0.7673 0.5187 0.052 Uiso 1 1 calc R U . . .
H32R H -0.1373 0.7229 0.5211 0.052 Uiso 1 1 calc R U . . .
Cl41 Cl 0.29344(5) 0.84445(2) 0.55704(4) 0.0429(2) Uani 0.8923(18) 1 d D . P A
1
Cl42 Cl 0.07051(5) 0.82509(2) 0.54655(4) 0.0479(2) Uani 0.8923(18) 1 d D . P A
1
C41 C 0.23756(7) 0.82498(6) 0.48858(6) 0.0319(6) Uiso 0.8923(18) 1 d DG . P A 1
C42 C 0.13899(7) 0.81665(6) 0.48383(6) 0.0340(7) Uiso 0.8923(18) 1 d DG . P A 1
C43 C 0.09498(8) 0.80121(6) 0.42853(7) 0.0424(7) Uiso 0.8923(18) 1 d DG . P A 1
H43 H 0.0276 0.7955 0.4253 0.051 Uiso 0.8923(18) 1 calc R U P A 1
C44 C 0.14954(11) 0.79411(7) 0.37799(6) 0.0430(13) Uiso 0.8923(18) 1 d DG . P A
1
H44 H 0.1195 0.7836 0.3402 0.052 Uiso 0.8923(18) 1 calc R U P A 1
C45 C 0.24811(10) 0.80245(7) 0.38274(6) 0.0418(8) Uiso 0.8923(18) 1 d DG . P A
1
H45 H 0.2854 0.7976 0.3482 0.050 Uiso 0.8923(18) 1 calc R U P A 1
C46 C 0.29212(8) 0.81788(6) 0.43803(7) 0.0374(7) Uiso 0.8923(18) 1 d DG . P A 1
H46 H 0.3595 0.8236 0.4413 0.045 Uiso 0.8923(18) 1 calc R U P A 1
Cl1 Cl 0.3588(5) 0.8278(3) 0.5034(5) 0.096(4) Uani 0.1077(18) 1 d D . P A 2
Cl2 Cl 0.1674(8) 0.8363(3) 0.5736(4) 0.095(4) Uani 0.1077(18) 1 d D . P A 2
C1 C 0.2456(5) 0.8200(4) 0.4642(4) 0.019(4) Uiso 0.1077(18) 1 d DG . P A 2
C2 C 0.1626(5) 0.8204(5) 0.4966(4) 0.031(5) Uiso 0.1077(18) 1 d DG . P A 2
C3 C 0.0746(6) 0.8082(6) 0.4671(6) 0.062(8) Uiso 0.1077(18) 1 d DG . P A 2
H3 H 0.0179 0.8085 0.4893 0.074 Uiso 0.1077(18) 1 calc R U P A 2
C4 C 0.0695(8) 0.7955(6) 0.4051(6) 0.047(7) Uiso 0.1077(18) 1 d DG . P A 2
H4 H 0.0094 0.7872 0.3849 0.056 Uiso 0.1077(18) 1 calc R U P A 2
C5 C 0.1525(9) 0.7951(7) 0.3726(5) 0.12(3) Uiso 0.1077(18) 1 d DG . P A 2
H5 H 0.1490 0.7865 0.3303 0.140 Uiso 0.1077(18) 1 calc R U P A 2
C6 C 0.2405(8) 0.8073(6) 0.4022(4) 0.037(6) Uiso 0.1077(18) 1 d DG . P A 2
H6 H 0.2972 0.8070 0.3800 0.044 Uiso 0.1077(18) 1 calc R U P A 2
Cl51 Cl 0.56442(5) 0.35101(2) 0.78771(4) 0.04921(18) Uani 1 1 d D U . . .
Cl52 Cl 0.39234(6) 0.40748(2) 0.74837(4) 0.0525(2) Uani 1 1 d D U . . .
C51 C 0.47195(8) 0.33848(3) 0.73146(6) 0.0288(5) Uani 1 1 d DG U . . .
C52 C 0.39702(10) 0.36343(3) 0.71357(7) 0.0322(5) Uani 1 1 d DG U . . .
C53 C 0.32332(9) 0.35270(4) 0.66860(7) 0.0382(6) Uani 1 1 d DG U . . .
H53 H 0.2721 0.3698 0.6564 0.046 Uiso 1 1 calc R U . . .
C54 C 0.32455(9) 0.31702(4) 0.64151(7) 0.0358(5) Uani 1 1 d DG U . . .
H54 H 0.2742 0.3097 0.6108 0.043 Uiso 1 1 calc R U . . .
C55 C 0.39948(10) 0.29206(3) 0.65940(7) 0.0314(5) Uani 1 1 d DG U . . .
H55 H 0.4003 0.2677 0.6409 0.038 Uiso 1 1 calc R U . . .
C56 C 0.47318(9) 0.30279(3) 0.70438(7) 0.0300(5) Uani 1 1 d DG U . . .
H56 H 0.5244 0.2857 0.7166 0.036 Uiso 1 1 calc R U . . .
Cl61 Cl 1.10933(7) 0.36522(3) 0.77604(5) 0.0761(3) Uani 1 1 d D U . . .
Cl62 Cl 1.06641(7) 0.30113(3) 0.67300(5) 0.0720(3) Uani 1 1 d D U . . .
C61 C 0.99152(8) 0.35301(5) 0.74957(8) 0.0531(6) Uani 1 1 d DG U . . .
C62 C 0.97289(9) 0.32547(5) 0.70362(8) 0.0490(6) Uani 1 1 d DG U . . .
C63 C 0.87772(10) 0.31652(5) 0.68255(8) 0.0553(7) Uani 1 1 d DG U . . .
H63 H 0.8650 0.2977 0.6512 0.066 Uiso 1 1 calc R U . . .
C64 C 0.80119(8) 0.33512(5) 0.70743(10) 0.0604(8) Uani 1 1 d DG U . . .
H64 H 0.7362 0.3290 0.6930 0.072 Uiso 1 1 calc R U . . .
C65 C 0.81983(10) 0.36267(5) 0.75337(9) 0.0598(8) Uani 1 1 d DG U . . .
H65 H 0.7675 0.3754 0.7704 0.072 Uiso 1 1 calc R U . . .
C66 C 0.91499(12) 0.37161(5) 0.77444(8) 0.0574(7) Uani 1 1 d DG U . . .
H66 H 0.9277 0.3904 0.8058 0.069 Uiso 1 1 calc R U . . .
Cl71 Cl 0.72724(5) 0.38508(2) 0.44894(3) 0.04048(16) Uani 1 1 d D U . . .
Cl72 Cl 0.84979(5) 0.31041(2) 0.46789(4) 0.0542(2) Uani 1 1 d D U . . .
C71 C 0.68318(9) 0.34709(3) 0.48834(8) 0.0277(5) Uani 1 1 d DG U . . .
C72 C 0.73754(8) 0.31425(4) 0.49765(8) 0.0335(5) Uani 1 1 d DG U . . .
C73 C 0.70138(11) 0.28413(3) 0.53030(10) 0.0492(7) Uani 1 1 d DG U . . .
H73 H 0.7385 0.2617 0.5367 0.059 Uiso 1 1 calc R U . . .
C74 C 0.61085(12) 0.28685(4) 0.55365(10) 0.0584(8) Uani 1 1 d DG U . . .
H74 H 0.5861 0.2663 0.5760 0.070 Uiso 1 1 calc R U . . .
C75 C 0.55648(9) 0.31969(5) 0.54434(9) 0.0514(7) Uani 1 1 d DG U . . .
H75 H 0.4946 0.3216 0.5603 0.062 Uiso 1 1 calc R U . . .
C76 C 0.59265(9) 0.34981(4) 0.51169(9) 0.0368(6) Uani 1 1 d DG U . . .
H76 H 0.5555 0.3723 0.5053 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co11 N12 2.0335(17) . ?
Co11 N11 2.0353(17) . ?
Co11 Cl11 2.2266(6) . ?
Co11 Cl12 2.2345(6) . ?
Co12 N14 2.0181(17) . ?
Co12 N13 2.0276(17) . ?
Co12 Cl13 2.2301(6) . ?
Co12 Cl14 2.2433(6) . ?
Co13 N15 2.0382(17) . ?
Co13 N16 2.0541(17) . ?
Co13 Cl16 2.2211(6) . ?
Co13 Cl15 2.2453(6) . ?
N11 C101 1.331(3) . ?
N11 C116 1.388(2) . ?
N12 C102 1.340(3) . ?
N12 C117 1.396(3) . ?
N13 C103 1.336(3) . ?
N13 C126 1.394(3) . ?
N14 C104 1.333(3) . ?
N14 C127 1.395(3) . ?
N15 C105 1.337(3) . ?
N15 C136 1.397(3) . ?
N16 C106 1.339(3) . ?
N16 C107 1.395(2) . ?
C101 C106 1.420(3) . ?
C101 C102 1.446(3) . ?
C102 C103 1.410(3) . ?
C103 C104 1.443(3) . ?
C104 C105 1.414(3) . ?
C105 C106 1.442(3) . ?
C107 C108 1.382(3) . ?
C107 C116 1.444(3) . ?
C108 C109 1.415(3) . ?
C109 C110 1.426(3) . ?
C109 C114 1.432(3) . ?
C110 C111 1.362(3) . ?
C111 C112 1.418(3) . ?
C112 C113 1.360(3) . ?
C113 C114 1.426(3) . ?
C114 C115 1.408(3) . ?
C115 C116 1.385(3) . ?
C117 C118 1.385(3) . ?
C117 C126 1.437(3) . ?
C118 C119 1.417(3) . ?
C119 C120 1.423(3) . ?
C119 C124 1.425(3) . ?
C120 C121 1.368(3) . ?
C121 C122 1.413(3) . ?
C122 C123 1.367(3) . ?
C123 C124 1.422(3) . ?
C124 C125 1.409(3) . ?
C125 C126 1.384(3) . ?
C127 C128 1.377(3) . ?
C127 C136 1.444(3) . ?
C129 C128 1.410(3) . ?
C129 C130 1.425(3) . ?
C129 C134 1.430(3) . ?
C130 C131 1.368(3) . ?
C131 C132 1.412(4) . ?
C132 C133 1.371(3) . ?
C133 C134 1.425(3) . ?
C134 C135 1.415(3) . ?
C135 C136 1.382(3) . ?
N21 C205 1.350(3) . ?
N21 C221 1.461(3) . ?
N21 C220 1.464(3) . ?
N22 C211 1.367(3) . ?
N22 C223 1.457(3) . ?
N22 C222 1.461(3) . ?
N23 C217 1.358(3) . ?
N23 C224 1.459(3) . ?
N23 C225 1.461(3) . ?
C201 C202 1.431(3) . ?
C201 C214 1.438(3) . ?
C201 C208 1.462(3) . ?
C202 C203 1.426(3) . ?
C202 C207 1.428(3) . ?
C203 C204 1.367(3) . ?
C204 C205 1.420(3) . ?
C205 C206 1.425(3) . ?
C206 C207 1.360(3) . ?
C208 C209 1.407(3) . ?
C208 C213 1.411(3) . ?
C209 C210 1.376(3) . ?
C210 C211 1.417(3) . ?
C211 C212 1.416(3) . ?
C212 C213 1.376(3) . ?
C214 C219 1.418(3) . ?
C214 C215 1.418(3) . ?
C215 C216 1.372(3) . ?
C216 C217 1.420(3) . ?
C217 C218 1.420(3) . ?
C218 C219 1.368(3) . ?
N31 C305 1.365(3) . ?
N31 C321 1.455(3) . ?
N31 C320 1.464(3) . ?
N32 C311 1.359(3) . ?
N32 C323 1.457(3) . ?
N32 C322 1.458(3) . ?
N33 C317 1.359(3) . ?
N33 C325 1.459(3) . ?
N33 C324 1.463(3) . ?
C301 C314 1.441(3) . ?
C301 C308 1.441(3) . ?
C301 C302 1.454(3) . ?
C302 C303 1.412(3) . ?
C302 C307 1.416(3) . ?
C303 C304 1.371(3) . ?
C304 C305 1.415(3) . ?
C305 C306 1.417(3) . ?
C306 C307 1.370(3) . ?
C308 C313 1.418(3) . ?
C308 C309 1.419(3) . ?
C309 C310 1.366(3) . ?
C310 C311 1.421(3) . ?
C311 C312 1.418(3) . ?
C312 C313 1.375(3) . ?
C314 C319 1.418(3) . ?
C314 C315 1.421(3) . ?
C315 C316 1.369(3) . ?
C316 C317 1.420(3) . ?
C317 C318 1.422(3) . ?
C318 C319 1.373(3) . ?
Cl41 C41 1.7333 . ?
Cl42 C42 1.7291 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
Cl1 C1 1.7323(14) . ?
Cl2 C2 1.7307(13) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
Cl51 C51 1.7329 . ?
Cl52 C52 1.7308 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
Cl61 C61 1.7324(11) . ?
Cl62 C62 1.7285(10) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
Cl71 C71 1.7246 . ?
Cl72 C72 1.7323 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?

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
N12 Co11 N11 82.37(7) . . ?
N12 Co11 Cl11 119.78(5) . . ?
N11 Co11 Cl11 117.98(5) . . ?
N12 Co11 Cl12 113.27(5) . . ?
N11 Co11 Cl12 112.34(5) . . ?
Cl11 Co11 Cl12 109.05(2) . . ?
N14 Co12 N13 82.03(7) . . ?
N14 Co12 Cl13 120.99(5) . . ?
N13 Co12 Cl13 111.52(5) . . ?
N14 Co12 Cl14 108.98(5) . . ?
N13 Co12 Cl14 115.67(5) . . ?
Cl13 Co12 Cl14 114.04(2) . . ?
N15 Co13 N16 82.26(7) . . ?
N15 Co13 Cl16 115.30(5) . . ?
N16 Co13 Cl16 124.80(5) . . ?
N15 Co13 Cl15 116.39(5) . . ?
N16 Co13 Cl15 109.50(5) . . ?
Cl16 Co13 Cl15 107.36(2) . . ?
C101 N11 C116 116.77(17) . . ?
C101 N11 Co11 111.20(13) . . ?
C116 N11 Co11 131.81(13) . . ?
C102 N12 C117 116.30(17) . . ?
C102 N12 Co11 110.53(13) . . ?
C117 N12 Co11 133.00(14) . . ?
C103 N13 C126 116.01(17) . . ?
C103 N13 Co12 111.50(13) . . ?
C126 N13 Co12 132.24(13) . . ?
C104 N14 C127 116.68(17) . . ?
C104 N14 Co12 111.89(13) . . ?
C127 N14 Co12 131.37(14) . . ?
C105 N15 C136 116.66(17) . . ?
C105 N15 Co13 110.31(13) . . ?
C136 N15 Co13 133.03(14) . . ?
C106 N16 C107 116.45(17) . . ?
C106 N16 Co13 109.80(13) . . ?
C107 N16 Co13 132.74(13) . . ?
N11 C101 C106 122.78(18) . . ?
N11 C101 C102 117.19(17) . . ?
C106 C101 C102 120.00(17) . . ?
N12 C102 C103 122.66(18) . . ?
N12 C102 C101 117.78(17) . . ?
C103 C102 C101 119.54(18) . . ?
N13 C103 C102 123.12(18) . . ?
N13 C103 C104 116.70(17) . . ?
C102 C103 C104 120.17(18) . . ?
N14 C104 C105 122.78(18) . . ?
N14 C104 C103 117.19(18) . . ?
C105 C104 C103 119.98(18) . . ?
N15 C105 C104 122.45(18) . . ?
N15 C105 C106 118.20(18) . . ?
C104 C105 C106 119.35(18) . . ?
N16 C106 C101 122.60(18) . . ?
N16 C106 C105 117.38(18) . . ?
C101 C106 C105 120.02(18) . . ?
C108 C107 N16 120.06(18) . . ?
C108 C107 C116 119.47(18) . . ?
N16 C107 C116 120.47(17) . . ?
C107 C108 C109 120.93(19) . . ?
C108 C109 C110 122.12(19) . . ?
C108 C109 C114 119.37(18) . . ?
C110 C109 C114 118.50(18) . . ?
C111 C110 C109 120.5(2) . . ?
C110 C111 C112 121.1(2) . . ?
C113 C112 C111 120.1(2) . . ?
C112 C113 C114 120.9(2) . . ?
C115 C114 C113 121.79(19) . . ?
C115 C114 C109 119.27(18) . . ?
C113 C114 C109 118.94(18) . . ?
C116 C115 C114 120.90(19) . . ?
C115 C116 N11 119.31(18) . . ?
C115 C116 C107 119.92(18) . . ?
N11 C116 C107 120.77(17) . . ?
C118 C117 N12 119.98(18) . . ?
C118 C117 C126 119.47(18) . . ?
N12 C117 C126 120.52(18) . . ?
C117 C118 C119 120.91(19) . . ?
C118 C119 C120 121.9(2) . . ?
C118 C119 C124 119.38(19) . . ?
C120 C119 C124 118.75(19) . . ?
C121 C120 C119 120.5(2) . . ?
C120 C121 C122 120.6(2) . . ?
C123 C122 C121 120.5(2) . . ?
C122 C123 C124 120.4(2) . . ?
C125 C124 C123 121.54(19) . . ?
C125 C124 C119 119.27(18) . . ?
C123 C124 C119 119.19(19) . . ?
C126 C125 C124 121.02(19) . . ?
C125 C126 N13 119.13(18) . . ?
C125 C126 C117 119.93(18) . . ?
N13 C126 C117 120.94(18) . . ?
C128 C127 N14 119.35(19) . . ?
C128 C127 C136 120.31(19) . . ?
N14 C127 C136 120.32(18) . . ?
C128 C129 C130 121.4(2) . . ?
C128 C129 C134 119.16(19) . . ?
C130 C129 C134 119.4(2) . . ?
C127 C128 C129 120.8(2) . . ?
C131 C130 C129 120.1(2) . . ?
C130 C131 C132 120.6(2) . . ?
C133 C132 C131 120.9(2) . . ?
C132 C133 C134 120.3(2) . . ?
C135 C134 C133 121.9(2) . . ?
C135 C134 C129 119.48(19) . . ?
C133 C134 C129 118.6(2) . . ?
C136 C135 C134 120.9(2) . . ?
C135 C136 N15 120.59(19) . . ?
C135 C136 C127 119.15(18) . . ?
N15 C136 C127 120.25(18) . . ?
C205 N21 C221 121.9(2) . . ?
C205 N21 C220 121.4(2) . . ?
C221 N21 C220 115.69(19) . . ?
C211 N22 C223 120.13(19) . . ?
C211 N22 C222 120.47(19) . . ?
C223 N22 C222 119.39(18) . . ?
C217 N23 C224 120.7(2) . . ?
C217 N23 C225 120.8(2) . . ?
C224 N23 C225 118.2(2) . . ?
C202 C201 C214 123.9(2) . . ?
C202 C201 C208 118.18(19) . . ?
C214 C201 C208 117.94(19) . . ?
C203 C202 C207 114.9(2) . . ?
C203 C202 C201 124.0(2) . . ?
C207 C202 C201 121.0(2) . . ?
C204 C203 C202 122.6(2) . . ?
C203 C204 C205 121.4(2) . . ?
N21 C205 C204 122.1(2) . . ?
N21 C205 C206 121.1(2) . . ?
C204 C205 C206 116.9(2) . . ?
C207 C206 C205 120.9(2) . . ?
C206 C207 C202 123.2(2) . . ?
C209 C208 C213 117.4(2) . . ?
C209 C208 C201 121.7(2) . . ?
C213 C208 C201 120.9(2) . . ?
C210 C209 C208 121.9(2) . . ?
C209 C210 C211 120.6(2) . . ?
N22 C211 C212 121.1(2) . . ?
N22 C211 C210 121.3(2) . . ?
C212 C211 C210 117.59(19) . . ?
C213 C212 C211 121.2(2) . . ?
C212 C213 C208 121.2(2) . . ?
C219 C214 C215 115.8(2) . . ?
C219 C214 C201 123.8(2) . . ?
C215 C214 C201 120.4(2) . . ?
C216 C215 C214 122.7(2) . . ?
C215 C216 C217 120.6(2) . . ?
N23 C217 C216 121.5(2) . . ?
N23 C217 C218 121.2(2) . . ?
C216 C217 C218 117.3(2) . . ?
C219 C218 C217 121.2(2) . . ?
C218 C219 C214 122.4(2) . . ?
C305 N31 C321 121.2(2) . . ?
C305 N31 C320 120.64(19) . . ?
C321 N31 C320 117.01(19) . . ?
C311 N32 C323 120.39(19) . . ?
C311 N32 C322 121.09(19) . . ?
C323 N32 C322 118.31(19) . . ?
C317 N33 C325 121.0(2) . . ?
C317 N33 C324 120.0(2) . . ?
C325 N33 C324 118.7(2) . . ?
C314 C301 C308 120.86(19) . . ?
C314 C301 C302 120.1(2) . . ?
C308 C301 C302 119.02(19) . . ?
C303 C302 C307 116.69(19) . . ?
C303 C302 C301 122.28(19) . . ?
C307 C302 C301 121.01(19) . . ?
C304 C303 C302 121.5(2) . . ?
C303 C304 C305 121.5(2) . . ?
N31 C305 C304 121.0(2) . . ?
N31 C305 C306 121.8(2) . . ?
C304 C305 C306 117.17(19) . . ?
C307 C306 C305 120.8(2) . . ?
C306 C307 C302 122.2(2) . . ?
C313 C308 C309 116.0(2) . . ?
C313 C308 C301 122.5(2) . . ?
C309 C308 C301 121.51(19) . . ?
C310 C309 C308 122.5(2) . . ?
C309 C310 C311 120.9(2) . . ?
N32 C311 C312 121.3(2) . . ?
N32 C311 C310 121.3(2) . . ?
C312 C311 C310 117.3(2) . . ?
C313 C312 C311 120.9(2) . . ?
C312 C313 C308 122.2(2) . . ?
C319 C314 C315 116.1(2) . . ?
C319 C314 C301 121.9(2) . . ?
C315 C314 C301 122.1(2) . . ?
C316 C315 C314 122.4(2) . . ?
C315 C316 C317 120.9(2) . . ?
N33 C317 C316 121.6(2) . . ?
N33 C317 C318 120.9(2) . . ?
C316 C317 C318 117.5(2) . . ?
C319 C318 C317 120.8(2) . . ?
C318 C319 C314 122.4(2) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 Cl41 120.6 . . ?
C46 C41 Cl41 119.4 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 Cl42 119.57(5) . . ?
C41 C42 Cl42 120.43(5) . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Cl1 120.62(16) . . ?
C6 C1 Cl1 118.59(16) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 Cl2 119.36(13) . . ?
C1 C2 Cl2 120.64(14) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 Cl51 120.98(7) . . ?
C56 C51 Cl51 119.02(7) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 Cl52 120.69(7) . . ?
C53 C52 Cl52 119.29(7) . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 Cl61 121.09(9) . . ?
C66 C61 Cl61 118.91(9) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 Cl62 118.90(9) . . ?
C61 C62 Cl62 121.09(9) . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 Cl71 120.84(7) . . ?
C76 C71 Cl71 119.15(7) . . ?
C73 C72 C71 120.0 . . ?
C73 C72 Cl72 119.70(7) . . ?
C71 C72 Cl72 120.30(7) . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_HATA-3CoI2-2CryptK
_database_code_depnum_ccdc_archive 'CCDC 2370275'
loop_
_audit_author_name
_audit_author_address
'S.S. Khasanov'
;Institute of Solid Satte Physics RAS
Russia
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-17
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'Complex of hexaazatrianthracene dianion with three cobalt (II) iodides with two cryptand[2.2.2.](K+) counter cations, o-dichlorobenzene solvate'
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         
'C36 H18 N6 Co3 I6, 2(C18 H36 N2 K O6), 4(C6 H4 Cl2)'
_chemical_formula_sum            'C192 H212 Cl16 Co6 I12 K4 N20 O24'
_chemical_formula_weight         5783.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
I I -0.4742 1.8119 '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                   14.1114(4)
_cell_length_b                   26.8675(6)
_cell_length_c                   30.2615(9)
_cell_angle_alpha                82.183(2)
_cell_angle_beta                 78.925(3)
_cell_angle_gamma                80.343(2)
_cell_volume                     11036.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22096
_cell_measurement_theta_min      1.8460
_cell_measurement_theta_max      25.9940

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             5684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   0.498
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_T_min  0.81091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            108568
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.624
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             51135
_reflns_number_gt                26742
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGx
_computing_publication_material  WinGx

_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)+(0.0563P)²+43.2032P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51135
_refine_ls_number_parameters     2801
_refine_ls_number_restraints     3779
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.1904
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_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
Co11 Co 0.54545(9) 0.92042(4) 0.86104(4) 0.0201(3) Uani 1 1 d . U . . .
I11 I 0.39022(5) 0.89510(3) 0.91040(2) 0.03625(17) Uani 1 1 d . U . . .
I12 I 0.70812(4) 0.89026(2) 0.88871(2) 0.03084(16) Uani 1 1 d . U . . .
Co12 Co 0.52985(8) 1.14985(4) 0.73655(4) 0.0185(3) Uani 1 1 d . U . . .
I13 I 0.37458(4) 1.21157(2) 0.72823(2) 0.03015(16) Uani 1 1 d . U . . .
I14 I 0.67750(4) 1.18867(2) 0.74395(2) 0.02743(15) Uani 1 1 d . U . . .
Co13 Co 0.62504(9) 0.93425(4) 0.63259(4) 0.0243(3) Uani 1 1 d . U . . .
I15 I 0.49892(7) 0.91558(3) 0.58911(3) 0.0518(2) Uani 1 1 d . U . . .
I16 I 0.80290(6) 0.91525(3) 0.59644(4) 0.0749(3) Uani 1 1 d . U . . .
N11 N 0.5561(5) 0.9094(2) 0.7961(3) 0.0194(11) Uani 1 1 d . U . . .
N12 N 0.5324(5) 0.9942(2) 0.8364(3) 0.0197(12) Uani 1 1 d . U . . .
N13 N 0.5177(5) 1.0905(2) 0.7840(2) 0.0176(11) Uani 1 1 d . U . . .
N14 N 0.5597(5) 1.0956(2) 0.6940(2) 0.0160(11) Uani 1 1 d . U . . .
N15 N 0.5970(5) 1.0050(2) 0.6508(2) 0.0173(11) Uani 1 1 d . U . . .
N16 N 0.5905(5) 0.9148(2) 0.6999(3) 0.0194(12) Uani 1 1 d . U . . .
C101 C 0.5577(5) 0.9534(3) 0.7695(3) 0.0144(13) Uani 1 1 d . U . . .
C102 C 0.5425(6) 0.9992(3) 0.7917(3) 0.0159(14) Uani 1 1 d . U . . .
C103 C 0.5390(5) 1.0464(3) 0.7652(3) 0.0153(14) Uani 1 1 d . U . . .
C104 C 0.5590(6) 1.0494(3) 0.7166(3) 0.0158(14) Uani 1 1 d . U . . .
C105 C 0.5781(6) 1.0046(3) 0.6950(3) 0.0148(14) Uani 1 1 d . U . . .
C106 C 0.5754(6) 0.9562(3) 0.7222(3) 0.0157(14) Uani 1 1 d . U . . .
C107 C 0.5833(6) 0.8686(3) 0.7259(3) 0.0186(15) Uani 1 1 d . U . . .
C108 C 0.5949(6) 0.8244(3) 0.7058(3) 0.0226(17) Uani 1 1 d . U . . .
H108 H 0.6073 0.8260 0.6737 0.027 Uiso 1 1 calc R U . . .
C109 C 0.5888(6) 0.7773(3) 0.7316(3) 0.0236(17) Uani 1 1 d . U . . .
C110 C 0.6079(7) 0.7312(3) 0.7106(4) 0.033(2) Uani 1 1 d . U . . .
H110 H 0.6244 0.7321 0.6785 0.039 Uiso 1 1 calc R U . . .
C111 C 0.6024(8) 0.6860(3) 0.7368(4) 0.036(2) Uani 1 1 d . U . . .
H111 H 0.6130 0.6556 0.7227 0.043 Uiso 1 1 calc R U . . .
C112 C 0.5812(8) 0.6837(3) 0.7839(4) 0.043(3) Uani 1 1 d . U . . .
H112 H 0.5788 0.6517 0.8014 0.051 Uiso 1 1 calc R U . . .
C113 C 0.5640(8) 0.7266(3) 0.8054(4) 0.039(3) Uani 1 1 d . U . . .
H113 H 0.5491 0.7243 0.8376 0.047 Uiso 1 1 calc R U . . .
C114 C 0.5686(7) 0.7750(3) 0.7795(3) 0.0265(19) Uani 1 1 d . U . . .
C115 C 0.5563(7) 0.8199(3) 0.8003(3) 0.0273(19) Uani 1 1 d . U . . .
H115 H 0.5424 0.8185 0.8323 0.033 Uiso 1 1 calc R U . . .
C116 C 0.5642(6) 0.8657(3) 0.7746(3) 0.0195(16) Uani 1 1 d . U . . .
C117 C 0.5139(6) 1.0387(3) 0.8577(3) 0.0168(15) Uani 1 1 d . U . . .
C118 C 0.5054(6) 1.0369(3) 0.9037(3) 0.0229(18) Uani 1 1 d . U . . .
H118 H 0.5133 1.0049 0.9214 0.027 Uiso 1 1 calc R U . . .
C119 C 0.4849(6) 1.0822(3) 0.9255(3) 0.0181(15) Uani 1 1 d . U . . .
C120 C 0.4792(7) 1.0810(3) 0.9734(3) 0.030(2) Uani 1 1 d . U . . .
H120 H 0.4887 1.0494 0.9915 0.036 Uiso 1 1 calc R U . . .
C121 C 0.4603(7) 1.1251(3) 0.9929(3) 0.0282(19) Uani 1 1 d . U . . .
H121 H 0.4569 1.1240 1.0247 0.034 Uiso 1 1 calc R U . . .
C122 C 0.4457(7) 1.1726(3) 0.9666(3) 0.0280(19) Uani 1 1 d . U . . .
H122 H 0.4331 1.2031 0.9807 0.034 Uiso 1 1 calc R U . . .
C123 C 0.4495(6) 1.1747(3) 0.9214(3) 0.0228(18) Uani 1 1 d . U . . .
H123 H 0.4382 1.2068 0.9043 0.027 Uiso 1 1 calc R U . . .
C124 C 0.4703(6) 1.1297(3) 0.8989(3) 0.0163(15) Uani 1 1 d . U . . .
C125 C 0.4795(6) 1.1310(3) 0.8521(3) 0.0186(16) Uani 1 1 d . U . . .
H125 H 0.4693 1.1627 0.8343 0.022 Uiso 1 1 calc R U . . .
C126 C 0.5030(6) 1.0869(3) 0.8310(3) 0.0169(15) Uani 1 1 d . U . . .
C127 C 0.5795(6) 1.0981(3) 0.6471(3) 0.0146(14) Uani 1 1 d . U . . .
C128 C 0.5813(6) 1.1442(3) 0.6217(3) 0.0174(15) Uani 1 1 d . U . . .
H128 H 0.5693 1.1742 0.6364 0.021 Uiso 1 1 calc R U . . .
C129 C 0.6005(6) 1.1476(3) 0.5741(3) 0.0176(15) Uani 1 1 d . U . . .
C130 C 0.6022(6) 1.1950(3) 0.5465(3) 0.0224(17) Uani 1 1 d . U . . .
H130 H 0.5922 1.2255 0.5604 0.027 Uiso 1 1 calc R U . . .
C131 C 0.6179(6) 1.1974(3) 0.5006(3) 0.0240(17) Uani 1 1 d . U . . .
H131 H 0.6186 1.2294 0.4829 0.029 Uiso 1 1 calc R U . . .
C132 C 0.6332(6) 1.1528(3) 0.4789(3) 0.0250(18) Uani 1 1 d . U . . .
H132 H 0.6442 1.1548 0.4468 0.030 Uiso 1 1 calc R U . . .
C133 C 0.6321(6) 1.1069(3) 0.5041(3) 0.0240(17) Uani 1 1 d . U . . .
H133 H 0.6415 1.0770 0.4893 0.029 Uiso 1 1 calc R U . . .
C134 C 0.6170(6) 1.1028(3) 0.5524(3) 0.0168(15) Uani 1 1 d . U . . .
C135 C 0.6162(6) 1.0552(3) 0.5787(3) 0.0178(15) Uani 1 1 d . U . . .
H135 H 0.6282 1.0250 0.5641 0.021 Uiso 1 1 calc R U . . .
C136 C 0.5983(6) 1.0520(3) 0.6253(3) 0.0152(14) Uani 1 1 d . U . . .
Co21 Co 0.90760(8) 0.58884(4) 0.64389(4) 0.0191(3) Uani 1 1 d . U . . .
I21 I 0.75425(4) 0.62385(2) 0.60934(2) 0.02617(15) Uani 1 1 d . U . . .
I22 I 1.06026(5) 0.61798(2) 0.59381(3) 0.03610(17) Uani 1 1 d . U . . .
Co22 Co 0.94704(8) 0.35862(4) 0.76823(4) 0.0210(3) Uani 1 1 d . U . . .
I23 I 0.84076(4) 0.29219(2) 0.76453(3) 0.03167(17) Uani 1 1 d . U . . .
I24 I 1.12364(4) 0.31836(2) 0.76805(3) 0.03738(18) Uani 1 1 d . U . . .
Co23 Co 0.80766(11) 0.57340(5) 0.87339(5) 0.0357(3) Uani 1 1 d . U . . .
I25 I 0.62399(6) 0.58947(2) 0.90470(3) 0.0457(2) Uani 1 1 d . U . . .
I26 I 0.90983(8) 0.60029(4) 0.92373(3) 0.0739(3) Uani 1 1 d . U . . .
N21 N 0.8821(5) 0.5998(2) 0.7100(3) 0.0203(12) Uani 1 1 d . U . . .
N22 N 0.9239(5) 0.5155(2) 0.6686(3) 0.0189(12) Uani 1 1 d . U . . .
N23 N 0.9367(5) 0.4188(2) 0.7212(3) 0.0186(11) Uani 1 1 d . U . . .
N24 N 0.9013(5) 0.4125(2) 0.8114(3) 0.0208(12) Uani 1 1 d . U . . .
N25 N 0.8495(6) 0.5031(3) 0.8553(3) 0.0262(13) Uani 1 1 d . U . . .
N26 N 0.8401(6) 0.5931(3) 0.8062(3) 0.0293(14) Uani 1 1 d . U . . .
C201 C 0.8818(6) 0.5552(3) 0.7358(3) 0.0176(14) Uani 1 1 d . U . . .
C202 C 0.9044(6) 0.5094(3) 0.7140(3) 0.0171(14) Uani 1 1 d . U . . .
C203 C 0.9111(6) 0.4619(3) 0.7395(3) 0.0179(15) Uani 1 1 d . U . . .
C204 C 0.8912(5) 0.4586(3) 0.7885(3) 0.0155(13) Uani 1 1 d . U . . .
C205 C 0.8662(6) 0.5034(3) 0.8101(3) 0.0206(15) Uani 1 1 d . U . . .
C206 C 0.8609(6) 0.5522(3) 0.7838(3) 0.0207(16) Uani 1 1 d . U . . .
C207 C 0.8414(6) 0.6401(3) 0.7801(3) 0.0232(17) Uani 1 1 d . U . . .
C208 C 0.8232(7) 0.6844(3) 0.8010(4) 0.032(2) Uani 1 1 d . U . . .
H208 H 0.8085 0.6824 0.8331 0.038 Uiso 1 1 calc R U . . .
C209 C 0.8261(7) 0.7318(3) 0.7759(4) 0.031(2) Uani 1 1 d . U . . .
C210 C 0.8046(8) 0.7774(3) 0.7969(4) 0.043(3) Uani 1 1 d . U . . .
H210 H 0.7900 0.7761 0.8289 0.052 Uiso 1 1 calc R U . . .
C211 C 0.8048(7) 0.8237(3) 0.7709(4) 0.037(2) Uani 1 1 d . U . . .
H211 H 0.7897 0.8541 0.7853 0.044 Uiso 1 1 calc R U . . .
C212 C 0.8267(7) 0.8265(3) 0.7240(4) 0.038(2) Uani 1 1 d . U . . .
H212 H 0.8274 0.8587 0.7067 0.045 Uiso 1 1 calc R U . . .
C213 C 0.8477(7) 0.7832(3) 0.7018(4) 0.031(2) Uani 1 1 d . U . . .
H213 H 0.8624 0.7856 0.6697 0.037 Uiso 1 1 calc R U . . .
C214 C 0.8469(6) 0.7347(3) 0.7280(3) 0.0257(18) Uani 1 1 d . U . . .
C215 C 0.8673(6) 0.6903(3) 0.7071(3) 0.0258(18) Uani 1 1 d . U . . .
H215 H 0.8838 0.6924 0.6750 0.031 Uiso 1 1 calc R U . . .
C216 C 0.8643(6) 0.6435(3) 0.7315(3) 0.0213(16) Uani 1 1 d . U . . .
C217 C 0.9536(6) 0.4705(3) 0.6470(3) 0.0187(15) Uani 1 1 d . U . . .
C218 C 0.9783(6) 0.4727(3) 0.6013(3) 0.0203(16) Uani 1 1 d . U . . .
H218 H 0.9728 0.5048 0.5837 0.024 Uiso 1 1 calc R U . . .
C219 C 1.0119(6) 0.4289(3) 0.5793(3) 0.0206(16) Uani 1 1 d . U . . .
C220 C 1.0403(6) 0.4294(4) 0.5315(3) 0.0281(19) Uani 1 1 d . U . . .
H220 H 1.0367 0.4611 0.5132 0.034 Uiso 1 1 calc R U . . .
C221 C 1.0727(7) 0.3859(4) 0.5111(4) 0.035(2) Uani 1 1 d . U . . .
H221 H 1.0901 0.3874 0.4791 0.042 Uiso 1 1 calc R U . . .
C222 C 1.0800(7) 0.3389(4) 0.5380(4) 0.033(2) Uani 1 1 d . U . . .
H222 H 1.1029 0.3087 0.5238 0.040 Uiso 1 1 calc R U . . .
C223 C 1.0550(6) 0.3359(3) 0.5835(4) 0.030(2) Uani 1 1 d . U . . .
H223 H 1.0613 0.3036 0.6009 0.036 Uiso 1 1 calc R U . . .
C224 C 1.0194(6) 0.3805(3) 0.6059(3) 0.0212(16) Uani 1 1 d . U . . .
C225 C 0.9921(6) 0.3782(3) 0.6533(3) 0.0199(16) Uani 1 1 d . U . . .
H225 H 0.9966 0.3461 0.6709 0.024 Uiso 1 1 calc R U . . .
C226 C 0.9593(6) 0.4214(3) 0.6747(3) 0.0172(14) Uani 1 1 d . U . . .
C227 C 0.8882(6) 0.4104(3) 0.8578(3) 0.0233(16) Uani 1 1 d . U . . .
C228 C 0.9021(6) 0.3643(3) 0.8834(3) 0.0263(17) Uani 1 1 d . U . . .
H228 H 0.9172 0.3340 0.8689 0.032 Uiso 1 1 calc R U . . .
C229 C 0.8943(6) 0.3611(3) 0.9308(3) 0.0271(17) Uani 1 1 d . U . . .
C230 C 0.9098(6) 0.3133(4) 0.9583(4) 0.0333(19) Uani 1 1 d . U . . .
H230 H 0.9245 0.2826 0.9445 0.040 Uiso 1 1 calc R U . . .
C231 C 0.9036(7) 0.3120(4) 1.0035(4) 0.039(2) Uani 1 1 d . U . . .
H231 H 0.9137 0.2802 1.0213 0.047 Uiso 1 1 calc R U . . .
C232 C 0.8825(7) 0.3570(4) 1.0248(4) 0.037(2) Uani 1 1 d . U . . .
H232 H 0.8789 0.3552 1.0566 0.045 Uiso 1 1 calc R U . . .
C233 C 0.8671(7) 0.4029(4) 1.0005(3) 0.0327(19) Uani 1 1 d . U . . .
H233 H 0.8535 0.4330 1.0151 0.039 Uiso 1 1 calc R U . . .
C234 C 0.8715(6) 0.4058(4) 0.9523(3) 0.0273(17) Uani 1 1 d . U . . .
C235 C 0.8541(7) 0.4527(3) 0.9267(3) 0.0279(18) Uani 1 1 d . U . . .
H235 H 0.8358 0.4829 0.9414 0.034 Uiso 1 1 calc R U . . .
C236 C 0.8634(7) 0.4554(3) 0.8809(3) 0.0255(17) Uani 1 1 d . U . . .
K31 K 0.99562(14) 0.09762(7) 0.90514(8) 0.0279(5) Uani 1 1 d . U . . .
N31 N 1.1453(6) 0.1162(3) 0.9586(3) 0.0410(13) Uani 1 1 d . U . . .
N32 N 0.8439(6) 0.0782(3) 0.8551(3) 0.0426(13) Uani 1 1 d . U . . .
O31 O 1.1314(5) 0.0170(2) 0.9353(3) 0.0377(14) Uani 1 1 d . U . . .
O32 O 0.9683(5) -0.0040(2) 0.9014(3) 0.0354(14) Uani 1 1 d . U . . .
O33 O 0.9354(5) 0.1372(2) 0.9902(3) 0.0372(13) Uani 1 1 d . U . . .
O34 O 0.7952(4) 0.1368(2) 0.9332(3) 0.0350(13) Uani 1 1 d . U . . .
O35 O 1.1249(5) 0.1660(2) 0.8669(3) 0.0430(14) Uani 1 1 d . U . . .
O36 O 1.0060(5) 0.1340(3) 0.8142(3) 0.0459(13) Uani 1 1 d . U . . .
C301 C 1.2226(8) 0.0715(4) 0.9595(5) 0.050(3) Uani 1 1 d . U . . .
H30A H 1.2619 0.0741 0.9827 0.060 Uiso 1 1 calc R U . . .
H30B H 1.2665 0.0721 0.9297 0.060 Uiso 1 1 calc R U . . .
C302 C 1.1835(7) 0.0222(4) 0.9695(5) 0.048(3) Uani 1 1 d . U . . .
H30C H 1.2380 -0.0062 0.9708 0.057 Uiso 1 1 calc R U . . .
H30D H 1.1397 0.0211 0.9993 0.057 Uiso 1 1 calc R U . . .
C303 C 1.1017(7) -0.0317(3) 0.9400(4) 0.041(2) Uani 1 1 d . U . . .
H30E H 1.0539 -0.0360 0.9683 0.049 Uiso 1 1 calc R U . . .
H30F H 1.1590 -0.0583 0.9420 0.049 Uiso 1 1 calc R U . . .
C304 C 1.0571(7) -0.0374(3) 0.9010(4) 0.039(2) Uani 1 1 d . U . . .
H30G H 1.1025 -0.0299 0.8725 0.046 Uiso 1 1 calc R U . . .
H30H H 1.0448 -0.0729 0.9026 0.046 Uiso 1 1 calc R U . . .
C305 C 0.9219(8) -0.0124(4) 0.8653(4) 0.047(3) Uani 1 1 d . U . . .
H30I H 0.9079 -0.0477 0.8694 0.056 Uiso 1 1 calc R U . . .
H30J H 0.9655 -0.0068 0.8359 0.056 Uiso 1 1 calc R U . . .
C306 C 0.8288(8) 0.0240(4) 0.8661(5) 0.052(3) Uani 1 1 d . U . . .
H30K H 0.7921 0.0153 0.8441 0.062 Uiso 1 1 calc R U . . .
H30L H 0.7883 0.0198 0.8966 0.062 Uiso 1 1 calc R U . . .
C307 C 1.0986(8) 0.1265(4) 1.0054(4) 0.046(2) Uani 1 1 d . U . . .
H30M H 1.1429 0.1428 1.0187 0.055 Uiso 1 1 calc R U . . .
H30N H 1.0891 0.0938 1.0240 0.055 Uiso 1 1 calc R U . . .
C308 C 1.0019(8) 0.1601(4) 1.0073(4) 0.047(3) Uani 1 1 d . U . . .
H30O H 0.9750 0.1667 1.0390 0.057 Uiso 1 1 calc R U . . .
H30P H 1.0109 0.1931 0.9893 0.057 Uiso 1 1 calc R U . . .
C309 C 0.8408(7) 0.1665(4) 0.9962(4) 0.044(2) Uani 1 1 d . U . . .
H30Q H 0.8430 0.2002 0.9785 0.052 Uiso 1 1 calc R U . . .
H30R H 0.8185 0.1717 1.0285 0.052 Uiso 1 1 calc R U . . .
C310 C 0.7724(7) 0.1391(4) 0.9807(4) 0.042(2) Uani 1 1 d . U . . .
H31A H 0.7757 0.1043 0.9964 0.050 Uiso 1 1 calc R U . . .
H31B H 0.7049 0.1567 0.9887 0.050 Uiso 1 1 calc R U . . .
C311 C 0.7254(7) 0.1133(4) 0.9184(5) 0.049(2) Uani 1 1 d . U . . .
H31C H 0.6596 0.1330 0.9259 0.058 Uiso 1 1 calc R U . . .
H31D H 0.7242 0.0786 0.9341 0.058 Uiso 1 1 calc R U . . .
C312 C 0.7516(8) 0.1110(4) 0.8680(5) 0.053(2) Uani 1 1 d . U . . .
H31E H 0.6988 0.0983 0.8575 0.064 Uiso 1 1 calc R U . . .
H31F H 0.7564 0.1458 0.8527 0.064 Uiso 1 1 calc R U . . .
C313 C 1.1894(8) 0.1605(4) 0.9351(5) 0.056(2) Uani 1 1 d . U . . .
H31G H 1.2501 0.1615 0.9467 0.067 Uiso 1 1 calc R U . . .
H31H H 1.1440 0.1917 0.9426 0.067 Uiso 1 1 calc R U . . .
C314 C 1.2135(7) 0.1611(5) 0.8840(5) 0.057(3) Uani 1 1 d . U . . .
H31I H 1.2490 0.1899 0.8707 0.068 Uiso 1 1 calc R U . . .
H31J H 1.2557 0.1292 0.8758 0.068 Uiso 1 1 calc R U . . .
C315 C 1.1436(8) 0.1709(4) 0.8182(4) 0.052(2) Uani 1 1 d . U . . .
H31K H 1.1850 0.1399 0.8074 0.063 Uiso 1 1 calc R U . . .
H31L H 1.1789 0.2002 0.8065 0.063 Uiso 1 1 calc R U . . .
C316 C 1.0505(8) 0.1785(4) 0.8017(5) 0.053(2) Uani 1 1 d . U . . .
H31M H 1.0068 0.2076 0.8149 0.064 Uiso 1 1 calc R U . . .
H31N H 1.0619 0.1861 0.7683 0.064 Uiso 1 1 calc R U . . .
C317 C 0.9225(9) 0.1379(4) 0.7941(4) 0.054(3) Uani 1 1 d . U . . .
H31O H 0.9402 0.1446 0.7608 0.065 Uiso 1 1 calc R U . . .
H31P H 0.8734 0.1664 0.8052 0.065 Uiso 1 1 calc R U . . .
C318 C 0.8814(10) 0.0893(4) 0.8063(4) 0.054(2) Uani 1 1 d . U . . .
H31Q H 0.8276 0.0904 0.7893 0.065 Uiso 1 1 calc R U . . .
H31R H 0.9327 0.0611 0.7965 0.065 Uiso 1 1 calc R U . . .
K41 K 0.53325(14) 0.39242(7) 0.57742(8) 0.0277(4) Uani 1 1 d . U . . .
N41 N 0.7488(6) 0.3556(3) 0.5608(3) 0.0338(12) Uani 1 1 d . U . . .
N42 N 0.3178(6) 0.4299(4) 0.5911(4) 0.0516(15) Uani 1 1 d . U . . .
O41 O 0.6212(5) 0.3372(2) 0.6459(2) 0.0372(13) Uani 1 1 d . U . . .
O42 O 0.4159(5) 0.3574(3) 0.6559(3) 0.0474(14) Uani 1 1 d . U . . .
O43 O 0.6653(5) 0.4644(2) 0.5555(3) 0.0400(15) Uani 1 1 d . U . . .
O44 O 0.4628(5) 0.4953(2) 0.5882(3) 0.0459(16) Uani 1 1 d . U . . .
O45 O 0.6161(5) 0.3259(2) 0.5084(2) 0.0343(13) Uani 1 1 d . U . . .
O46 O 0.4211(5) 0.3767(3) 0.5138(3) 0.0419(14) Uani 1 1 d . U . . .
C401 C 0.7814(7) 0.3380(4) 0.6036(4) 0.0412(19) Uani 1 1 d . U . . .
H40A H 0.7884 0.3679 0.6179 0.049 Uiso 1 1 calc R U . . .
H40B H 0.8467 0.3175 0.5975 0.049 Uiso 1 1 calc R U . . .
C402 C 0.7142(8) 0.3067(4) 0.6366(4) 0.045(2) Uani 1 1 d . U . . .
H40C H 0.7081 0.2759 0.6235 0.054 Uiso 1 1 calc R U . . .
H40D H 0.7409 0.2961 0.6650 0.054 Uiso 1 1 calc R U . . .
C403 C 0.5578(9) 0.3119(4) 0.6812(4) 0.055(3) Uani 1 1 d . U . . .
H40E H 0.5898 0.3015 0.7081 0.066 Uiso 1 1 calc R U . . .
H40F H 0.5432 0.2810 0.6709 0.066 Uiso 1 1 calc R U . . .
C404 C 0.4657(8) 0.3472(4) 0.6932(4) 0.050(2) Uani 1 1 d . U . . .
H40G H 0.4239 0.3317 0.7199 0.060 Uiso 1 1 calc R U . . .
H40H H 0.4808 0.3793 0.7010 0.060 Uiso 1 1 calc R U . . .
C405 C 0.3203(8) 0.3843(5) 0.6686(5) 0.059(3) Uani 1 1 d . U . . .
H40I H 0.3247 0.4164 0.6803 0.071 Uiso 1 1 calc R U . . .
H40J H 0.2819 0.3636 0.6928 0.071 Uiso 1 1 calc R U . . .
C406 C 0.2712(8) 0.3957(5) 0.6279(5) 0.066(3) Uani 1 1 d . U . . .
H40K H 0.2700 0.3633 0.6160 0.079 Uiso 1 1 calc R U . . .
H40L H 0.2027 0.4111 0.6375 0.079 Uiso 1 1 calc R U . . .
C407 C 0.7983(7) 0.3980(4) 0.5372(4) 0.041(2) Uani 1 1 d . U . . .
H40M H 0.7868 0.4038 0.5055 0.049 Uiso 1 1 calc R U . . .
H40N H 0.8695 0.3884 0.5363 0.049 Uiso 1 1 calc R U . . .
C408 C 0.7653(7) 0.4469(4) 0.5586(4) 0.046(3) Uani 1 1 d . U . . .
H40O H 0.7731 0.4413 0.5908 0.055 Uiso 1 1 calc R U . . .
H40P H 0.8059 0.4729 0.5429 0.055 Uiso 1 1 calc R U . . .
C409 C 0.6294(8) 0.5084(4) 0.5794(5) 0.051(3) Uani 1 1 d . U . . .
H40Q H 0.6741 0.5341 0.5696 0.061 Uiso 1 1 calc R U . . .
H40R H 0.6259 0.4989 0.6124 0.061 Uiso 1 1 calc R U . . .
C410 C 0.5311(9) 0.5297(4) 0.5693(5) 0.054(3) Uani 1 1 d . U . . .
H41A H 0.5090 0.5626 0.5821 0.065 Uiso 1 1 calc R U . . .
H41B H 0.5340 0.5360 0.5361 0.065 Uiso 1 1 calc R U . . .
C411 C 0.3682(9) 0.5148(4) 0.5786(5) 0.065(3) Uani 1 1 d . U . . .
H41C H 0.3681 0.5157 0.5458 0.078 Uiso 1 1 calc R U . . .
H41D H 0.3487 0.5499 0.5871 0.078 Uiso 1 1 calc R U . . .
C412 C 0.3000(8) 0.4818(5) 0.6046(5) 0.068(3) Uani 1 1 d . U . . .
H41E H 0.2328 0.4973 0.6010 0.081 Uiso 1 1 calc R U . . .
H41F H 0.3042 0.4798 0.6371 0.081 Uiso 1 1 calc R U . . .
C413 C 0.7692(7) 0.3134(4) 0.5317(4) 0.047(2) Uani 1 1 d . U . . .
H41G H 0.8404 0.3069 0.5205 0.057 Uiso 1 1 calc R U . . .
H41H H 0.7504 0.2823 0.5505 0.057 Uiso 1 1 calc R U . . .
C414 C 0.7178(7) 0.3228(4) 0.4923(4) 0.041(2) Uani 1 1 d . U . . .
H41I H 0.7326 0.3549 0.4740 0.049 Uiso 1 1 calc R U . . .
H41J H 0.7400 0.2948 0.4729 0.049 Uiso 1 1 calc R U . . .
C415 C 0.5651(8) 0.3348(4) 0.4709(4) 0.039(2) Uani 1 1 d . U . . .
H41K H 0.5902 0.3082 0.4502 0.047 Uiso 1 1 calc R U . . .
H41L H 0.5752 0.3682 0.4537 0.047 Uiso 1 1 calc R U . . .
C416 C 0.4600(8) 0.3340(4) 0.4883(4) 0.042(2) Uani 1 1 d . U . . .
H41M H 0.4247 0.3356 0.4627 0.050 Uiso 1 1 calc R U . . .
H41N H 0.4507 0.3020 0.5080 0.050 Uiso 1 1 calc R U . . .
C417 C 0.3187(8) 0.3816(5) 0.5266(5) 0.066(4) Uani 1 1 d . U . . .
H41O H 0.3006 0.3520 0.5479 0.079 Uiso 1 1 calc R U . . .
H41P H 0.2882 0.3827 0.4995 0.079 Uiso 1 1 calc R U . . .
C418 C 0.2822(8) 0.4298(5) 0.5489(5) 0.066(3) Uani 1 1 d . U . . .
H41Q H 0.3026 0.4589 0.5276 0.079 Uiso 1 1 calc R U . . .
H41R H 0.2099 0.4346 0.5553 0.079 Uiso 1 1 calc R U . . .
K51 K 0.41353(15) 0.33003(8) 0.95175(8) 0.0324(5) Uani 1 1 d . U . . .
N51 N 0.6084(5) 0.3109(3) 0.9789(3) 0.0275(10) Uani 1 1 d . U . . .
N52 N 0.2241(6) 0.3445(5) 0.9230(4) 0.0592(16) Uani 1 1 d . U . . .
O51 O 0.4401(5) 0.2645(2) 1.0337(2) 0.0306(11) Uani 1 1 d . U . . .
O52 O 0.2589(5) 0.2914(3) 1.0115(3) 0.0419(14) Uani 1 1 d . U . . .
O53 O 0.4939(4) 0.4114(2) 0.9687(2) 0.0321(13) Uani 1 1 d . U . . .
O54 O 0.3211(5) 0.4304(3) 0.9325(2) 0.0447(14) Uani 1 1 d . U . . .
O55 O 0.5802(4) 0.2971(2) 0.8867(2) 0.0312(12) Uani 1 1 d . U . . .
O56 O 0.3985(5) 0.2960(3) 0.8663(3) 0.0432(14) Uani 1 1 d . U . . .
C501 C 0.6119(7) 0.2666(3) 1.0136(4) 0.0332(17) Uani 1 1 d . U . . .
H50A H 0.6717 0.2644 1.0267 0.040 Uiso 1 1 calc R U . . .
H50B H 0.6175 0.2355 0.9985 0.040 Uiso 1 1 calc R U . . .
C502 C 0.5260(7) 0.2671(4) 1.0515(4) 0.0334(17) Uani 1 1 d . U . . .
H50C H 0.5374 0.2378 1.0744 0.040 Uiso 1 1 calc R U . . .
H50D H 0.5174 0.2986 1.0663 0.040 Uiso 1 1 calc R U . . .
C503 C 0.3562(7) 0.2641(4) 1.0680(4) 0.0355(18) Uani 1 1 d . U . . .
H50E H 0.3397 0.2973 1.0804 0.043 Uiso 1 1 calc R U . . .
H50F H 0.3696 0.2374 1.0929 0.043 Uiso 1 1 calc R U . . .
C504 C 0.2728(8) 0.2540(4) 1.0486(4) 0.0415(19) Uani 1 1 d . U . . .
H50G H 0.2870 0.2197 1.0381 0.050 Uiso 1 1 calc R U . . .
H50H H 0.2129 0.2555 1.0719 0.050 Uiso 1 1 calc R U . . .
C505 C 0.1792(9) 0.2855(6) 0.9923(5) 0.067(3) Uani 1 1 d . U . . .
H50I H 0.1240 0.2781 1.0166 0.080 Uiso 1 1 calc R U . . .
H50J H 0.1974 0.2566 0.9737 0.080 Uiso 1 1 calc R U . . .
C506 C 0.1494(8) 0.3322(6) 0.9637(5) 0.074(3) Uani 1 1 d . U . . .
H50K H 0.1347 0.3610 0.9824 0.089 Uiso 1 1 calc R U . . .
H50L H 0.0885 0.3288 0.9534 0.089 Uiso 1 1 calc R U . . .
C507 C 0.6227(7) 0.3564(3) 0.9980(4) 0.0330(19) Uani 1 1 d . U . . .
H50M H 0.6922 0.3535 1.0009 0.040 Uiso 1 1 calc R U . . .
H50N H 0.5834 0.3572 1.0288 0.040 Uiso 1 1 calc R U . . .
C508 C 0.5949(7) 0.4059(3) 0.9700(4) 0.035(2) Uani 1 1 d . U . . .
H50O H 0.6092 0.4347 0.9837 0.042 Uiso 1 1 calc R U . . .
H50P H 0.6329 0.4057 0.9389 0.042 Uiso 1 1 calc R U . . .
C509 C 0.4542(8) 0.4603(4) 0.9514(4) 0.049(3) Uani 1 1 d . U . . .
H50Q H 0.4795 0.4661 0.9185 0.059 Uiso 1 1 calc R U . . .
H50R H 0.4741 0.4863 0.9665 0.059 Uiso 1 1 calc R U . . .
C510 C 0.3469(9) 0.4649(5) 0.9591(5) 0.060(3) Uani 1 1 d . U . . .
H51A H 0.3215 0.4563 0.9916 0.072 Uiso 1 1 calc R U . . .
H51B H 0.3183 0.5002 0.9500 0.072 Uiso 1 1 calc R U . . .
C511 C 0.2169(8) 0.4356(5) 0.9351(5) 0.066(3) Uani 1 1 d . U . . .
H51C H 0.1913 0.4704 0.9232 0.079 Uiso 1 1 calc R U . . .
H51D H 0.1845 0.4290 0.9669 0.079 Uiso 1 1 calc R U . . .
C512 C 0.1974(8) 0.3972(6) 0.9068(5) 0.066(2) Uani 1 1 d . U . . .
H51E H 0.1270 0.4030 0.9052 0.079 Uiso 1 1 calc R U . . .
H51F H 0.2335 0.4036 0.8756 0.079 Uiso 1 1 calc R U . . .
C513 C 0.6843(7) 0.3007(4) 0.9391(4) 0.0330(18) Uani 1 1 d . U . . .
H51G H 0.7446 0.2831 0.9497 0.040 Uiso 1 1 calc R U . . .
H51H H 0.6989 0.3335 0.9223 0.040 Uiso 1 1 calc R U . . .
C514 C 0.6586(7) 0.2694(3) 0.9072(3) 0.0308(19) Uani 1 1 d . U . . .
H51I H 0.7161 0.2610 0.8835 0.037 Uiso 1 1 calc R U . . .
H51J H 0.6394 0.2373 0.9238 0.037 Uiso 1 1 calc R U . . .
C515 C 0.5707(7) 0.2755(4) 0.8474(4) 0.037(2) Uani 1 1 d . U . . .
H51K H 0.5668 0.2388 0.8550 0.045 Uiso 1 1 calc R U . . .
H51L H 0.6283 0.2795 0.8234 0.045 Uiso 1 1 calc R U . . .
C516 C 0.4809(7) 0.3018(4) 0.8311(4) 0.042(2) Uani 1 1 d . U . . .
H51M H 0.4858 0.3384 0.8227 0.050 Uiso 1 1 calc R U . . .
H51N H 0.4729 0.2873 0.8040 0.050 Uiso 1 1 calc R U . . .
C517 C 0.3092(8) 0.3128(6) 0.8498(4) 0.060(3) Uani 1 1 d . U . . .
H51O H 0.3028 0.2908 0.8272 0.072 Uiso 1 1 calc R U . . .
H51P H 0.3086 0.3480 0.8350 0.072 Uiso 1 1 calc R U . . .
C518 C 0.2259(8) 0.3106(6) 0.8888(5) 0.069(3) Uani 1 1 d . U . . .
H51Q H 0.1639 0.3193 0.8768 0.083 Uiso 1 1 calc R U . . .
H51R H 0.2289 0.2754 0.9036 0.083 Uiso 1 1 calc R U . . .
K61 K 0.10663(14) 0.15006(8) 0.54568(8) 0.0321(5) Uani 1 1 d . U . . .
N61 N 0.2962(6) 0.1813(3) 0.5399(4) 0.0548(15) Uani 1 1 d . U . . .
N62 N -0.0884(6) 0.1181(4) 0.5525(4) 0.0538(15) Uani 1 1 d . U . . .
O61 O 0.1322(6) 0.2106(2) 0.6129(3) 0.0478(14) Uani 1 1 d . U . . .
O62 O -0.0377(5) 0.1661(3) 0.6244(3) 0.0475(14) Uani 1 1 d . U . . .
O63 O 0.1744(6) 0.2173(3) 0.4716(3) 0.0537(16) Uani 1 1 d . U . . .
O64 O -0.0169(6) 0.1993(3) 0.4816(3) 0.0549(16) Uani 1 1 d . U . . .
O65 O 0.2649(5) 0.0731(2) 0.5592(3) 0.0401(16) Uani 1 1 d . U . . .
O66 O 0.0896(5) 0.0448(2) 0.5472(3) 0.0435(16) Uani 1 1 d . U . . .
C601 C 0.2889(9) 0.2231(5) 0.5670(6) 0.069(3) Uani 1 1 d . U . . .
H60A H 0.2568 0.2542 0.5513 0.083 Uiso 1 1 calc R U . . .
H60B H 0.3557 0.2287 0.5685 0.083 Uiso 1 1 calc R U . . .
C602 C 0.2331(10) 0.2154(5) 0.6148(5) 0.067(3) Uani 1 1 d . U . . .
H60C H 0.2640 0.1843 0.6312 0.080 Uiso 1 1 calc R U . . .
H60D H 0.2344 0.2447 0.6312 0.080 Uiso 1 1 calc R U . . .
C603 C 0.0757(10) 0.2024(4) 0.6551(5) 0.061(2) Uani 1 1 d . U . . .
H60E H 0.0810 0.2287 0.6741 0.073 Uiso 1 1 calc R U . . .
H60F H 0.0999 0.1689 0.6701 0.073 Uiso 1 1 calc R U . . .
C604 C -0.0288(10) 0.2041(4) 0.6511(4) 0.061(3) Uani 1 1 d . U . . .
H60G H -0.0684 0.1986 0.6816 0.073 Uiso 1 1 calc R U . . .
H60H H -0.0538 0.2380 0.6369 0.073 Uiso 1 1 calc R U . . .
C605 C -0.1340(8) 0.1664(5) 0.6183(5) 0.070(3) Uani 1 1 d . U . . .
H60I H -0.1541 0.1968 0.5979 0.084 Uiso 1 1 calc R U . . .
H60J H -0.1785 0.1680 0.6478 0.084 Uiso 1 1 calc R U . . .
C606 C -0.1413(8) 0.1202(5) 0.5986(5) 0.064(3) Uani 1 1 d . U . . .
H60K H -0.1157 0.0901 0.6179 0.077 Uiso 1 1 calc R U . . .
H60L H -0.2110 0.1186 0.5989 0.077 Uiso 1 1 calc R U . . .
C607 C 0.3313(8) 0.1985(4) 0.4912(5) 0.066(3) Uani 1 1 d . U . . .
H60M H 0.3911 0.2139 0.4894 0.079 Uiso 1 1 calc R U . . .
H60N H 0.3501 0.1681 0.4745 0.079 Uiso 1 1 calc R U . . .
C608 C 0.2620(8) 0.2354(4) 0.4674(4) 0.055(2) Uani 1 1 d . U . . .
H60O H 0.2506 0.2682 0.4804 0.066 Uiso 1 1 calc R U . . .
H60P H 0.2906 0.2413 0.4349 0.066 Uiso 1 1 calc R U . . .
C609 C 0.1063(10) 0.2469(5) 0.4449(4) 0.059(3) Uani 1 1 d . U . . .
H60Q H 0.1417 0.2582 0.4146 0.071 Uiso 1 1 calc R U . . .
H60R H 0.0739 0.2774 0.4597 0.071 Uiso 1 1 calc R U . . .
C610 C 0.0336(10) 0.2166(4) 0.4400(4) 0.055(2) Uani 1 1 d . U . . .
H61A H -0.0131 0.2374 0.4219 0.066 Uiso 1 1 calc R U . . .
H61B H 0.0660 0.1872 0.4235 0.066 Uiso 1 1 calc R U . . .
C611 C -0.0853(9) 0.1684(6) 0.4772(5) 0.074(4) Uani 1 1 d . U . . .
H61C H -0.0508 0.1377 0.4631 0.089 Uiso 1 1 calc R U . . .
H61D H -0.1302 0.1873 0.4572 0.089 Uiso 1 1 calc R U . . .
C612 C -0.1429(9) 0.1530(5) 0.5226(5) 0.071(3) Uani 1 1 d . U . . .
H61E H -0.1706 0.1840 0.5378 0.086 Uiso 1 1 calc R U . . .
H61F H -0.1982 0.1372 0.5179 0.086 Uiso 1 1 calc R U . . .
C613 C 0.3638(9) 0.1376(4) 0.5564(6) 0.076(4) Uani 1 1 d . U . . .
H61G H 0.3494 0.1330 0.5900 0.091 Uiso 1 1 calc R U . . .
H61H H 0.4315 0.1452 0.5472 0.091 Uiso 1 1 calc R U . . .
C614 C 0.3569(7) 0.0879(4) 0.5387(5) 0.060(4) Uani 1 1 d . U . . .
H61I H 0.3623 0.0930 0.5053 0.072 Uiso 1 1 calc R U . . .
H61J H 0.4105 0.0613 0.5465 0.072 Uiso 1 1 calc R U . . .
C615 C 0.2582(7) 0.0255(4) 0.5453(4) 0.045(3) Uani 1 1 d . U . . .
H61K H 0.3103 -0.0007 0.5553 0.053 Uiso 1 1 calc R U . . .
H61L H 0.2670 0.0281 0.5118 0.053 Uiso 1 1 calc R U . . .
C616 C 0.1627(8) 0.0108(4) 0.5651(5) 0.052(3) Uani 1 1 d . U . . .
H61M H 0.1604 -0.0240 0.5583 0.062 Uiso 1 1 calc R U . . .
H61N H 0.1518 0.0108 0.5984 0.062 Uiso 1 1 calc R U . . .
C617 C -0.0036(8) 0.0292(4) 0.5611(6) 0.074(4) Uani 1 1 d . U . . .
H61O H -0.0223 0.0280 0.5945 0.088 Uiso 1 1 calc R U . . .
H61P H -0.0018 -0.0052 0.5525 0.088 Uiso 1 1 calc R U . . .
C618 C -0.0775(9) 0.0664(5) 0.5387(6) 0.075(3) Uani 1 1 d . U . . .
H61Q H -0.0572 0.0678 0.5054 0.090 Uiso 1 1 calc R U . . .
H61R H -0.1416 0.0540 0.5466 0.090 Uiso 1 1 calc R U . . .
Cl01 Cl 0.2802(11) 0.02168(15) 0.82177(12) 0.0468(17) Uani 0.821(7) 1 d D U P A
1
Cl02 Cl 0.3200(3) -0.07769(10) 0.77365(13) 0.0492(12) Uani 0.821(7) 1 d D U P A
1
C01S C 0.3043(7) 0.02503(11) 0.76324(13) 0.031(2) Uani 0.821(7) 1 d DG U P A 1
C02S C 0.3234(6) -0.01914(12) 0.74190(12) 0.035(2) Uani 0.821(7) 1 d DG U P A 1
C03S C 0.3445(7) -0.01635(17) 0.69491(12) 0.039(2) Uani 0.821(7) 1 d DG U P A 1
H03S H 0.3575 -0.0465 0.6803 0.046 Uiso 0.821(7) 1 calc R U P A 1
C04S C 0.3465(6) 0.0306(2) 0.66926(13) 0.039(2) Uani 0.821(7) 1 d DG U P A 1
H04S H 0.3609 0.0325 0.6371 0.047 Uiso 0.821(7) 1 calc R U P A 1
C05S C 0.3274(7) 0.07477(16) 0.69060(17) 0.040(3) Uani 0.821(7) 1 d DG U P A 1
H05S H 0.3288 0.1069 0.6731 0.048 Uiso 0.821(7) 1 calc R U P A 1
C06S C 0.3063(8) 0.07199(12) 0.73759(17) 0.033(3) Uani 0.821(7) 1 d DG U P A 1
H06S H 0.2933 0.1022 0.7522 0.039 Uiso 0.821(7) 1 calc R U P A 1
Cl1G Cl 0.3094(18) 0.0806(5) 0.7245(6) 0.047(5) Uani 0.179(7) 1 d D U P A 2
Cl2G Cl 0.267(6) 0.0329(7) 0.8255(5) 0.040(6) Uani 0.179(7) 1 d D U P A 2
C1G C 0.311(3) 0.0157(5) 0.7371(5) 0.043(7) Uani 0.179(7) 1 d DG U P A 2
C2G C 0.295(3) -0.0056(5) 0.7819(5) 0.028(6) Uani 0.179(7) 1 d DG U P A 2
C3G C 0.305(3) -0.0580(5) 0.7920(7) 0.035(7) Uani 0.179(7) 1 d DG U P A 2
H3G H 0.2939 -0.0725 0.8227 0.042 Uiso 0.179(7) 1 calc R U P A 2
C4G C 0.330(3) -0.0892(4) 0.7572(9) 0.035(6) Uani 0.179(7) 1 d DG U P A 2
H4G H 0.3359 -0.1251 0.7641 0.042 Uiso 0.179(7) 1 calc R U P A 2
C5G C 0.345(3) -0.0680(6) 0.7124(8) 0.043(7) Uani 0.179(7) 1 d DG U P A 2
H5G H 0.3624 -0.0893 0.6886 0.051 Uiso 0.179(7) 1 calc R U P A 2
C6G C 0.336(3) -0.0155(6) 0.7023(6) 0.039(4) Uani 0.179(7) 1 d DG U P A 2
H6G H 0.3470 -0.0010 0.6717 0.046 Uiso 0.179(7) 1 calc R U P A 2
Cl11 Cl 0.6960(3) 0.21356(19) 0.25770(19) 0.0882(19) Uani 0.758(7) 1 d D U P B
1
Cl12 Cl 0.9167(3) 0.22585(17) 0.25188(17) 0.0769(18) Uani 0.758(7) 1 d D U P B
1
C11S C 0.7663(4) 0.1758(3) 0.2940(3) 0.062(3) Uani 0.758(7) 1 d DG U P B 1
C12S C 0.8634(4) 0.1814(3) 0.2916(3) 0.058(3) Uani 0.758(7) 1 d DG U P B 1
C13S C 0.9188(4) 0.1511(3) 0.3211(3) 0.055(3) Uani 0.758(7) 1 d DG U P B 1
H13S H 0.9852 0.1549 0.3194 0.066 Uiso 0.758(7) 1 calc R U P B 1
C14S C 0.8771(6) 0.1152(4) 0.3531(3) 0.060(4) Uani 0.758(7) 1 d DG U P B 1
H14S H 0.9150 0.0945 0.3733 0.072 Uiso 0.758(7) 1 calc R U P B 1
C15S C 0.7801(6) 0.1096(4) 0.3556(3) 0.077(4) Uani 0.758(7) 1 d DG U P B 1
H15S H 0.7516 0.0850 0.3774 0.092 Uiso 0.758(7) 1 calc R U P B 1
C16S C 0.7246(5) 0.1399(4) 0.3260(3) 0.068(4) Uani 0.758(7) 1 d DG U P B 1
H16S H 0.6583 0.1361 0.3277 0.081 Uiso 0.758(7) 1 calc R U P B 1
Cl1H Cl 0.9499(12) 0.1325(8) 0.3439(8) 0.136(7) Uani 0.242(7) 1 d D U P B 2
Cl2H Cl 0.7387(13) 0.1028(9) 0.3648(9) 0.147(7) Uani 0.242(7) 1 d D U P B 2
C1H C 0.8593(16) 0.1670(10) 0.3163(11) 0.197(13) Uani 0.242(7) 1 d DG U P B 2
C2H C 0.7647(16) 0.1552(14) 0.3271(15) 0.191(13) Uani 0.242(7) 1 d DG U P B 2
C3H C 0.691(2) 0.1851(16) 0.3070(17) 0.203(13) Uani 0.242(7) 1 d DG U P B 2
H3H H 0.6262 0.1771 0.3144 0.244 Uiso 0.242(7) 1 calc R U P B 2
C4H C 0.711(3) 0.2267(16) 0.2760(18) 0.198(14) Uani 0.242(7) 1 d DG U P B 2
H4H H 0.6610 0.2471 0.2623 0.237 Uiso 0.242(7) 1 calc R U P B 2
C5H C 0.806(3) 0.2384(17) 0.2652(19) 0.198(15) Uani 0.242(7) 1 d DG U P B 2
H5H H 0.8201 0.2668 0.2440 0.237 Uiso 0.242(7) 1 calc R U P B 2
C6H C 0.880(2) 0.2086(14) 0.2853(14) 0.191(14) Uani 0.242(7) 1 d DG U P B 2
H6H H 0.9445 0.2166 0.2778 0.229 Uiso 0.242(7) 1 calc R U P B 2
Cl21 Cl 0.3756(4) 0.43234(15) 0.78740(19) 0.1311(19) Uani 1 1 d D U . C 1
Cl22 Cl 0.4167(4) 0.51086(18) 0.70234(15) 0.1199(17) Uani 1 1 d D U . C 1
C21S C 0.3768(7) 0.49518(18) 0.79397(15) 0.087(3) Uani 1 1 d DG U . C 1
C22S C 0.3936(8) 0.53024(17) 0.75613(16) 0.099(4) Uani 1 1 d DG U . C 1
C23S C 0.3926(9) 0.58092(17) 0.7615(2) 0.117(5) Uani 1 1 d DG U . C 1
H23S H 0.4041 0.6049 0.7356 0.140 Uiso 1 1 calc R U . C 1
C24S C 0.3746(8) 0.5965(2) 0.8046(3) 0.116(5) Uani 1 1 d DG U . C 1
H24S H 0.3738 0.6312 0.8082 0.139 Uiso 1 1 calc R U . C 1
C25S C 0.3577(7) 0.5615(3) 0.8424(2) 0.092(4) Uani 1 1 d DG U . C 1
H25S H 0.3454 0.5722 0.8719 0.110 Uiso 1 1 calc R U . C 1
C26S C 0.3588(7) 0.5108(3) 0.83712(16) 0.120(5) Uani 1 1 d DG U . C 1
H26S H 0.3472 0.4868 0.8630 0.144 Uiso 1 1 calc R U . C 1
Cl31 Cl 0.8064(2) 0.03372(16) 0.70943(17) 0.0509(13) Uani 0.706(6) 1 d D U P D
1
Cl32 Cl 1.0199(3) 0.06113(16) 0.68707(19) 0.0637(15) Uani 0.706(6) 1 d D U P D
1
C31S C 0.9015(3) -0.0074(2) 0.7289(3) 0.038(3) Uani 0.706(6) 1 d DG U P D 1
C32S C 0.9958(3) 0.0046(3) 0.7189(4) 0.041(3) Uani 0.706(6) 1 d DG U P D 1
C33S C 1.0714(3) -0.0283(3) 0.7352(4) 0.053(3) Uani 0.706(6) 1 d DG U P D 1
H33S H 1.1359 -0.0201 0.7283 0.064 Uiso 0.706(6) 1 calc R U P D 1
C34S C 1.0527(4) -0.0734(3) 0.7615(3) 0.051(3) Uani 0.706(6) 1 d DG U P D 1
H34S H 1.1044 -0.0959 0.7726 0.061 Uiso 0.706(6) 1 calc R U P D 1
C35S C 0.9583(5) -0.0854(2) 0.7715(3) 0.047(3) Uani 0.706(6) 1 d DG U P D 1
H35S H 0.9455 -0.1162 0.7895 0.057 Uiso 0.706(6) 1 calc R U P D 1
C36S C 0.8827(4) -0.0524(2) 0.7552(3) 0.042(3) Uani 0.706(6) 1 d DG U P D 1
H36S H 0.8183 -0.0607 0.7621 0.050 Uiso 0.706(6) 1 calc R U P D 1
Cl1D Cl 0.7978(7) -0.0392(4) 0.7539(5) 0.081(5) Uani 0.294(6) 1 d D U P D 2
Cl2D Cl 0.7971(9) 0.0635(5) 0.6909(7) 0.126(7) Uani 0.294(6) 1 d D U P D 2
C1D C 0.9065(6) -0.0165(6) 0.7308(7) 0.050(4) Uani 0.294(6) 1 d DG U P D 2
C2D C 0.9060(7) 0.0294(7) 0.7033(8) 0.066(7) Uani 0.294(6) 1 d DG U P D 2
C3D C 0.9921(9) 0.0499(8) 0.6884(11) 0.071(6) Uani 0.294(6) 1 d DG U P D 2
H3D H 0.9918 0.0813 0.6696 0.085 Uiso 0.294(6) 1 calc R U P D 2
C4D C 1.0787(8) 0.0246(9) 0.7010(11) 0.079(8) Uani 0.294(6) 1 d DG U P D 2
H4D H 1.1376 0.0386 0.6908 0.095 Uiso 0.294(6) 1 calc R U P D 2
C5D C 1.0792(7) -0.0213(9) 0.7285(10) 0.057(4) Uani 0.294(6) 1 d DG U P D 2
H5D H 1.1384 -0.0386 0.7371 0.068 Uiso 0.294(6) 1 calc R U P D 2
C6D C 0.9931(7) -0.0418(7) 0.7434(9) 0.061(7) Uani 0.294(6) 1 d DG U P D 2
H6D H 0.9935 -0.0732 0.7622 0.073 Uiso 0.294(6) 1 calc R U P D 2
Cl41 Cl 0.9833(4) 0.28434(18) 0.1262(3) 0.074(2) Uani 0.576(6) 1 d D U P E 1
Cl42 Cl 1.0207(5) 0.16557(19) 0.1328(3) 0.098(3) Uani 0.576(6) 1 d D U P E 1
C41S C 0.8862(4) 0.2505(2) 0.1342(7) 0.061(4) Uani 0.576(6) 1 d DG U P E 1
C42S C 0.9028(4) 0.1977(2) 0.1377(7) 0.070(4) Uani 0.576(6) 1 d DG U P E 1
C43S C 0.8247(5) 0.1707(3) 0.1432(7) 0.089(6) Uani 0.576(6) 1 d DG U P E 1
H43S H 0.8361 0.1346 0.1456 0.106 Uiso 0.576(6) 1 calc R U P E 1
C44S C 0.7302(5) 0.1964(4) 0.1454(7) 0.082(6) Uani 0.576(6) 1 d DG U P E 1
H44S H 0.6769 0.1779 0.1492 0.099 Uiso 0.576(6) 1 calc R U P E 1
C45S C 0.7136(4) 0.2491(4) 0.1419(7) 0.083(6) Uani 0.576(6) 1 d DG U P E 1
H45S H 0.6489 0.2667 0.1434 0.100 Uiso 0.576(6) 1 calc R U P E 1
C46S C 0.7916(4) 0.2762(3) 0.1364(7) 0.080(4) Uani 0.576(6) 1 d DG U P E 1
H46S H 0.7803 0.3122 0.1340 0.096 Uiso 0.576(6) 1 calc R U P E 1
Cl5 Cl 0.7706(6) 0.1704(3) 0.1286(3) 0.075(3) Uani 0.424(6) 1 d D U P E 2
Cl6 Cl 0.7122(6) 0.2882(3) 0.1308(4) 0.098(4) Uani 0.424(6) 1 d D U P E 2
C1C C 0.8564(7) 0.2076(3) 0.1333(9) 0.061(4) Uani 0.424(6) 1 d DG U P E 2
C2C C 0.8306(7) 0.2598(3) 0.1340(9) 0.067(4) Uani 0.424(6) 1 d DG U P E 2
C3C C 0.9002(8) 0.2895(3) 0.1371(9) 0.056(5) Uani 0.424(6) 1 d DG U P E 2
H3C H 0.8826 0.3252 0.1376 0.068 Uiso 0.424(6) 1 calc R U P E 2
C4C C 0.9956(7) 0.2671(5) 0.1395(9) 0.067(6) Uani 0.424(6) 1 d DG U P E 2
H4C H 1.0432 0.2874 0.1416 0.080 Uiso 0.424(6) 1 calc R U P E 2
C5C C 1.0214(6) 0.2149(5) 0.1387(9) 0.068(6) Uani 0.424(6) 1 d DG U P E 2
H5C H 1.0865 0.1996 0.1403 0.081 Uiso 0.424(6) 1 calc R U P E 2
C6C C 0.9517(6) 0.1852(4) 0.1356(8) 0.055(5) Uani 0.424(6) 1 d DG U P E 2
H6C1 H 0.9693 0.1495 0.1351 0.066 Uiso 0.424(6) 1 calc R U P E 2
Cl51 Cl 0.7609(3) 0.24052(19) 0.38842(18) 0.0570(16) Uani 0.671(7) 1 d D U P F
1
Cl52 Cl 0.5442(6) 0.2311(4) 0.3846(6) 0.054(2) Uani 0.671(7) 1 d D U P F 1
C51S C 0.6843(4) 0.2923(2) 0.3683(5) 0.057(4) Uani 0.671(7) 1 d DG U P F 1
C52S C 0.5876(5) 0.2884(3) 0.3676(5) 0.048(3) Uani 0.671(7) 1 d DG U P F 1
C53S C 0.5253(6) 0.3307(3) 0.3532(6) 0.062(5) Uani 0.671(7) 1 d DG U P F 1
H53S H 0.4592 0.3281 0.3527 0.075 Uiso 0.671(7) 1 calc R U P F 1
C54S C 0.5597(8) 0.3769(3) 0.3395(6) 0.077(5) Uani 0.671(7) 1 d DG U P F 1
H54S H 0.5171 0.4058 0.3297 0.092 Uiso 0.671(7) 1 calc R U P F 1
C55S C 0.6563(8) 0.3808(2) 0.3402(5) 0.082(5) Uani 0.671(7) 1 d DG U P F 1
H55S H 0.6798 0.4124 0.3308 0.099 Uiso 0.671(7) 1 calc R U P F 1
C56S C 0.7186(6) 0.3385(3) 0.3546(5) 0.064(4) Uani 0.671(7) 1 d DG U P F 1
H56S H 0.7847 0.3412 0.3551 0.077 Uiso 0.671(7) 1 calc R U P F 1
Cl7 Cl 0.5321(17) 0.2363(9) 0.3855(16) 0.071(6) Uani 0.329(7) 1 d . U P F 2
Cl8 Cl 0.5073(7) 0.3495(3) 0.3540(4) 0.044(3) Uani 0.329(7) 1 d . U P F 2
C1E C 0.6411(13) 0.2653(7) 0.3704(8) 0.026(4) Uani 0.329(7) 1 d G U P F 2
C2E C 0.6233(12) 0.3166(7) 0.3549(9) 0.045(6) Uani 0.329(7) 1 d G U P F 2
C3E C 0.6995(16) 0.3453(6) 0.3445(10) 0.055(5) Uani 0.329(7) 1 d G U P F 2
H3E H 0.6873 0.3803 0.3339 0.066 Uiso 0.329(7) 1 calc R U P F 2
C4E C 0.7934(14) 0.3228(8) 0.3495(9) 0.051(6) Uani 0.329(7) 1 d G U P F 2
H4E H 0.8455 0.3424 0.3424 0.061 Uiso 0.329(7) 1 calc R U P F 2
C5E C 0.8112(12) 0.2715(8) 0.3650(9) 0.045(6) Uani 0.329(7) 1 d G U P F 2
H5E H 0.8755 0.2561 0.3685 0.053 Uiso 0.329(7) 1 calc R U P F 2
C6E C 0.7350(16) 0.2428(6) 0.3755(9) 0.040(6) Uani 0.329(7) 1 d G U P F 2
H6E H 0.7472 0.2078 0.3861 0.048 Uiso 0.329(7) 1 calc R U P F 2
Cl61 Cl 0.66071(18) 0.54138(8) 0.70944(8) 0.0367(6) Uani 1 1 d D U . . .
Cl62 Cl 0.6774(2) 0.42559(9) 0.69649(9) 0.0472(7) Uani 1 1 d D U . . .
C61S C 0.6494(4) 0.49610(9) 0.75593(10) 0.0263(16) Uani 1 1 d DG U . . .
C62S C 0.6574(4) 0.44502(9) 0.75015(10) 0.0265(16) Uani 1 1 d DG U . . .
C63S C 0.6506(4) 0.40888(10) 0.78769(12) 0.0338(19) Uani 1 1 d DG U . . .
H63S H 0.6561 0.3740 0.7837 0.041 Uiso 1 1 calc R U . . .
C64S C 0.6357(5) 0.42381(14) 0.83101(11) 0.0330(19) Uani 1 1 d DG U . . .
H64S H 0.6310 0.3991 0.8567 0.040 Uiso 1 1 calc R U . . .
C65S C 0.6276(5) 0.47489(16) 0.83678(10) 0.039(2) Uani 1 1 d DG U . . .
H65S H 0.6174 0.4851 0.8664 0.047 Uiso 1 1 calc R U . . .
C66S C 0.6345(5) 0.51104(12) 0.79924(11) 0.0320(18) Uani 1 1 d DG U . . .
H66S H 0.6290 0.5459 0.8032 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1081(10) 0.6286(3) 0.7622(3) 0.058(3) Uani 0.343(3) 1 d D U P G 1
Cl2 Cl 0.1444(6) 0.5477(3) 0.6927(2) 0.045(2) Uani 0.343(3) 1 d D U P G 1
C1S C 0.1093(18) 0.5647(3) 0.7811(2) 0.035(4) Uani 0.343(3) 1 d DG U P G 1
C2S C 0.1289(19) 0.5288(3) 0.7503(3) 0.039(3) Uani 0.343(3) 1 d DG U P G 1
C3S C 0.1292(19) 0.4776(3) 0.7658(4) 0.043(5) Uani 0.343(3) 1 d DG U P G 1
H3S H 0.1426 0.4530 0.7448 0.051 Uiso 0.343(3) 1 calc R U P G 1
C4S C 0.110(2) 0.4624(4) 0.8120(4) 0.043(5) Uani 0.343(3) 1 d DG U P G 1
H4S H 0.1102 0.4275 0.8226 0.052 Uiso 0.343(3) 1 calc R U P G 1
C5S C 0.090(3) 0.4984(5) 0.8428(3) 0.048(6) Uani 0.343(3) 1 d DG U P G 1
H5S H 0.0772 0.4880 0.8744 0.057 Uiso 0.343(3) 1 calc R U P G 1
C6S C 0.090(2) 0.5495(4) 0.8273(2) 0.044(4) Uani 0.343(3) 1 d DG U P G 1
H6S H 0.0766 0.5741 0.8483 0.052 Uiso 0.343(3) 1 calc R U P G 1
Cl3 Cl 0.1441(6) 0.5052(4) 0.6960(3) 0.059(3) Uani 0.321(3) 1 d D U P H 2
Cl4 Cl 0.1294(8) 0.4503(3) 0.7948(3) 0.052(3) Uani 0.321(3) 1 d D U P H 2
C1B C 0.124(2) 0.5403(3) 0.7417(3) 0.039(3) Uani 0.321(3) 1 d DG U P H 2
C2B C 0.119(2) 0.5159(3) 0.7855(3) 0.037(4) Uani 0.321(3) 1 d DG U P H 2
C3B C 0.101(2) 0.5442(4) 0.8221(3) 0.046(4) Uani 0.321(3) 1 d DG U P H 2
H3B1 H 0.0977 0.5276 0.8520 0.055 Uiso 0.321(3) 1 calc R U P H 2
C4B C 0.087(3) 0.5970(4) 0.8151(5) 0.052(4) Uani 0.321(3) 1 d DG U P H 2
H4B1 H 0.0748 0.6163 0.8401 0.062 Uiso 0.321(3) 1 calc R U P H 2
C5B C 0.092(3) 0.6214(3) 0.7713(5) 0.057(5) Uani 0.321(3) 1 d DG U P H 2
H5B1 H 0.0825 0.6574 0.7665 0.068 Uiso 0.321(3) 1 calc R U P H 2
C6B C 0.110(2) 0.5930(3) 0.7346(4) 0.047(4) Uani 0.321(3) 1 d DG U P H 2
H6B1 H 0.1132 0.6097 0.7047 0.056 Uiso 0.321(3) 1 calc R U P H 2
Cl9 Cl 0.1468(6) 0.4656(3) 0.7334(3) 0.065(3) Uani 0.336(3) 1 d D U P I 3
Cl10 Cl 0.1060(9) 0.4851(4) 0.8357(3) 0.066(3) Uani 0.336(3) 1 d D U P I 3
C1F C 0.127(2) 0.5270(3) 0.7483(3) 0.040(3) Uani 0.336(3) 1 d DG U P I 3
C2F C 0.110(2) 0.5356(3) 0.7936(3) 0.039(4) Uani 0.336(3) 1 d DG U P I 3
C3F C 0.097(3) 0.5849(3) 0.8052(4) 0.049(4) Uani 0.336(3) 1 d DG U P I 3
H3F H 0.0857 0.5907 0.8362 0.059 Uiso 0.336(3) 1 calc R U P I 3
C4F C 0.100(3) 0.6256(3) 0.7715(5) 0.055(5) Uani 0.336(3) 1 d DG U P I 3
H4F H 0.0905 0.6593 0.7795 0.066 Uiso 0.336(3) 1 calc R U P I 3
C5F C 0.116(2) 0.6170(3) 0.7262(5) 0.052(4) Uani 0.336(3) 1 d DG U P I 3
H5F H 0.1178 0.6448 0.7032 0.062 Uiso 0.336(3) 1 calc R U P I 3
C6F C 0.129(2) 0.5677(3) 0.7146(3) 0.047(5) Uani 0.336(3) 1 d DG U P I 3
H6F H 0.1404 0.5618 0.6836 0.056 Uiso 0.336(3) 1 calc R U P I 3


_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
Co11 N11 2.000(7) . ?
Co11 N12 2.012(7) . ?
Co11 I11 2.5413(14) . ?
Co11 I12 2.5607(14) . ?
Co12 N13 2.001(7) . ?
Co12 N14 2.014(7) . ?
Co12 I14 2.5400(13) . ?
Co12 I13 2.5482(12) . ?
Co13 N15 2.005(6) . ?
Co13 N16 2.017(8) . ?
Co13 I16 2.5346(15) . ?
Co13 I15 2.5552(15) . ?
N11 C101 1.336(10) . ?
N11 C116 1.397(10) . ?
N12 C102 1.324(11) . ?
N12 C117 1.398(10) . ?
N13 C103 1.348(10) . ?
N13 C126 1.391(11) . ?
N14 C104 1.333(10) . ?
N14 C127 1.389(11) . ?
N15 C105 1.311(11) . ?
N15 C136 1.390(10) . ?
N16 C106 1.343(10) . ?
N16 C107 1.385(10) . ?
C101 C106 1.401(12) . ?
C101 C102 1.446(11) . ?
C102 C103 1.405(11) . ?
C103 C104 1.436(12) . ?
C104 C105 1.411(10) . ?
C105 C106 1.442(11) . ?
C107 C108 1.378(11) . ?
C107 C116 1.440(12) . ?
C108 C109 1.402(12) . ?
C109 C114 1.417(13) . ?
C109 C110 1.431(12) . ?
C110 C111 1.362(13) . ?
C111 C112 1.395(15) . ?
C112 C113 1.363(13) . ?
C113 C114 1.428(13) . ?
C114 C115 1.406(12) . ?
C115 C116 1.371(12) . ?
C117 C118 1.369(12) . ?
C117 C126 1.432(12) . ?
C118 C119 1.421(11) . ?
C119 C124 1.420(12) . ?
C119 C120 1.433(13) . ?
C120 C121 1.358(12) . ?
C121 C122 1.417(13) . ?
C122 C123 1.351(13) . ?
C123 C124 1.428(11) . ?
C124 C125 1.395(12) . ?
C125 C126 1.381(11) . ?
C127 C128 1.366(11) . ?
C127 C136 1.444(10) . ?
C128 C129 1.405(12) . ?
C129 C134 1.413(11) . ?
C129 C130 1.427(12) . ?
C130 C131 1.357(13) . ?
C131 C132 1.409(12) . ?
C132 C133 1.358(12) . ?
C133 C134 1.428(12) . ?
C134 C135 1.412(12) . ?
C135 C136 1.378(12) . ?
Co21 N22 2.003(7) . ?
Co21 N21 2.018(8) . ?
Co21 I22 2.5572(13) . ?
Co21 I21 2.5651(13) . ?
Co22 N23 2.010(7) . ?
Co22 N24 2.024(7) . ?
Co22 I23 2.5425(13) . ?
Co22 I24 2.5440(13) . ?
Co23 N25 1.999(7) . ?
Co23 N26 2.013(8) . ?
Co23 I26 2.5325(17) . ?
Co23 I25 2.5679(17) . ?
N21 C201 1.339(11) . ?
N21 C216 1.379(10) . ?
N22 C202 1.342(11) . ?
N22 C217 1.414(10) . ?
N23 C203 1.318(10) . ?
N23 C226 1.376(11) . ?
N24 C204 1.334(10) . ?
N24 C227 1.375(11) . ?
N25 C205 1.341(11) . ?
N25 C236 1.410(11) . ?
N26 C206 1.332(10) . ?
N26 C207 1.396(11) . ?
C201 C206 1.419(12) . ?
C201 C202 1.433(11) . ?
C202 C203 1.397(11) . ?
C203 C204 1.448(12) . ?
C204 C205 1.410(11) . ?
C205 C206 1.437(12) . ?
C207 C208 1.386(12) . ?
C207 C216 1.439(13) . ?
C208 C209 1.394(13) . ?
C209 C214 1.414(14) . ?
C209 C210 1.419(12) . ?
C210 C211 1.378(14) . ?
C211 C212 1.389(15) . ?
C212 C213 1.380(13) . ?
C213 C214 1.431(12) . ?
C214 C215 1.390(12) . ?
C215 C216 1.372(12) . ?
C217 C218 1.356(12) . ?
C217 C226 1.464(12) . ?
C218 C219 1.401(11) . ?
C219 C220 1.422(13) . ?
C219 C224 1.432(12) . ?
C220 C221 1.365(12) . ?
C221 C222 1.405(14) . ?
C222 C223 1.350(14) . ?
C223 C224 1.428(12) . ?
C224 C225 1.407(12) . ?
C225 C226 1.374(11) . ?
C227 C228 1.374(12) . ?
C227 C236 1.439(12) . ?
C228 C229 1.409(13) . ?
C229 C234 1.404(13) . ?
C229 C230 1.439(13) . ?
C230 C231 1.351(15) . ?
C231 C232 1.409(15) . ?
C232 C233 1.353(14) . ?
C233 C234 1.440(14) . ?
C234 C235 1.398(13) . ?
C235 C236 1.362(13) . ?
K31 O36 2.777(8) . ?
K31 O35 2.789(7) . ?
K31 O31 2.817(6) . ?
K31 O32 2.840(6) . ?
K31 O33 2.842(7) . ?
K31 O34 2.854(6) . ?
K31 N32 2.998(9) . ?
K31 N31 3.036(9) . ?
N31 C313 1.471(14) . ?
N31 C301 1.480(12) . ?
N31 C307 1.484(14) . ?
N32 C312 1.464(13) . ?
N32 C318 1.477(15) . ?
N32 C306 1.492(13) . ?
O31 C302 1.415(13) . ?
O31 C303 1.419(11) . ?
O32 C304 1.414(11) . ?
O32 C305 1.434(13) . ?
O33 C308 1.414(12) . ?
O33 C309 1.424(11) . ?
O34 C310 1.419(13) . ?
O34 C311 1.422(12) . ?
O35 C314 1.422(13) . ?
O35 C315 1.438(14) . ?
O36 C317 1.408(13) . ?
O36 C316 1.415(13) . ?
C301 C302 1.492(15) . ?
C303 C304 1.476(15) . ?
C305 C306 1.498(14) . ?
C307 C308 1.502(14) . ?
C309 C310 1.484(15) . ?
C311 C312 1.505(17) . ?
C313 C314 1.516(18) . ?
C315 C316 1.468(16) . ?
C317 C318 1.490(15) . ?
K41 O41 2.750(7) . ?
K41 O42 2.770(8) . ?
K41 O44 2.817(6) . ?
K41 O46 2.830(7) . ?
K41 O43 2.835(7) . ?
K41 O45 2.881(7) . ?
K41 N41 3.004(8) . ?
K41 N42 3.005(8) . ?
N41 C401 1.449(13) . ?
N41 C407 1.465(13) . ?
N41 C413 1.486(12) . ?
N42 C418 1.460(15) . ?
N42 C406 1.470(16) . ?
N42 C412 1.472(14) . ?
O41 C402 1.426(11) . ?
O41 C403 1.432(12) . ?
O42 C404 1.414(14) . ?
O42 C405 1.429(12) . ?
O43 C408 1.427(12) . ?
O43 C409 1.440(12) . ?
O44 C411 1.419(13) . ?
O44 C410 1.433(13) . ?
O45 C414 1.416(11) . ?
O45 C415 1.430(12) . ?
O46 C417 1.411(12) . ?
O46 C416 1.442(12) . ?
C401 C402 1.510(15) . ?
C403 C404 1.490(15) . ?
C405 C406 1.498(18) . ?
C407 C408 1.510(14) . ?
C409 C410 1.482(15) . ?
C411 C412 1.463(18) . ?
C413 C414 1.484(15) . ?
C415 C416 1.479(14) . ?
C417 C418 1.509(16) . ?
K51 O53 2.772(7) . ?
K51 O52 2.801(7) . ?
K51 O54 2.829(7) . ?
K51 O55 2.862(6) . ?
K51 O51 2.887(7) . ?
K51 O56 2.913(8) . ?
K51 N52 2.916(9) . ?
K51 N51 2.963(8) . ?
N51 C513 1.474(12) . ?
N51 C501 1.476(12) . ?
N51 C507 1.481(11) . ?
N52 C512 1.445(16) . ?
N52 C518 1.463(16) . ?
N52 C506 1.498(15) . ?
O51 C503 1.416(11) . ?
O51 C502 1.433(11) . ?
O52 C505 1.401(13) . ?
O52 C504 1.420(13) . ?
O53 C509 1.412(11) . ?
O53 C508 1.416(11) . ?
O54 C510 1.439(14) . ?
O54 C511 1.441(13) . ?
O55 C514 1.423(11) . ?
O55 C515 1.429(12) . ?
O56 C517 1.425(13) . ?
O56 C516 1.432(12) . ?
C501 C502 1.500(14) . ?
C503 C504 1.490(14) . ?
C505 C506 1.472(18) . ?
C507 C508 1.513(13) . ?
C509 C510 1.474(16) . ?
C511 C512 1.518(18) . ?
C513 C514 1.491(13) . ?
C515 C516 1.481(14) . ?
C517 C518 1.500(16) . ?
K61 O63 2.803(8) . ?
K61 O65 2.829(6) . ?
K61 O62 2.850(7) . ?
K61 O66 2.872(7) . ?
K61 O61 2.881(8) . ?
K61 O64 2.894(8) . ?
K61 N61 2.903(9) . ?
K61 N62 2.980(9) . ?
N61 C601 1.456(16) . ?
N61 C613 1.479(14) . ?
N61 C607 1.497(17) . ?
N62 C612 1.444(15) . ?
N62 C606 1.454(16) . ?
N62 C618 1.481(15) . ?
O61 C603 1.380(14) . ?
O61 C602 1.463(14) . ?
O62 C605 1.405(14) . ?
O62 C604 1.422(14) . ?
O63 C608 1.379(13) . ?
O63 C609 1.441(14) . ?
O64 C610 1.384(14) . ?
O64 C611 1.408(15) . ?
O65 C615 1.424(11) . ?
O65 C614 1.424(12) . ?
O66 C616 1.398(12) . ?
O66 C617 1.416(13) . ?
C601 C602 1.515(19) . ?
C603 C604 1.494(18) . ?
C605 C606 1.473(17) . ?
C607 C608 1.486(17) . ?
C609 C610 1.451(16) . ?
C611 C612 1.501(19) . ?
C613 C614 1.527(17) . ?
C615 C616 1.461(15) . ?
C617 C618 1.512(18) . ?
Cl01 C01S 1.731(2) . ?
Cl02 C02S 1.731(2) . ?
C01S C02S 1.3900 . ?
C01S C06S 1.3900 . ?
C02S C03S 1.3900 . ?
C03S C04S 1.3900 . ?
C04S C05S 1.3900 . ?
C05S C06S 1.3900 . ?
Cl1G C1G 1.731(3) . ?
Cl2G C2G 1.731(2) . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
Cl11 C11S 1.731(2) . ?
Cl12 C12S 1.731(2) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
Cl1H C1H 1.731(2) . ?
Cl2H C2H 1.731(2) . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C5H C6H 1.3900 . ?
Cl21 C21S 1.730(2) . ?
Cl22 C22S 1.731(2) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C24S C25S 1.3900 . ?
C25S C26S 1.3900 . ?
Cl31 C31S 1.731(2) . ?
Cl32 C32S 1.731(2) . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
Cl1D C1D 1.731(3) . ?
Cl2D C2D 1.731(2) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
Cl41 C41S 1.730(2) . ?
Cl42 C42S 1.731(2) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C44S C45S 1.3900 . ?
C45S C46S 1.3900 . ?
Cl5 C1C 1.731(2) . ?
Cl6 C2C 1.731(2) . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
Cl51 C51S 1.730(2) . ?
Cl52 C52S 1.731(2) . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C53S C54S 1.3900 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
Cl7 C1E 1.79(2) . ?
Cl8 C2E 1.728(17) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
Cl61 C61S 1.732(2) . ?
Cl62 C62S 1.731(2) . ?
C61S C62S 1.3900 . ?
C61S C66S 1.3900 . ?
C62S C63S 1.3900 . ?
C63S C64S 1.3900 . ?
C64S C65S 1.3900 . ?
C65S C66S 1.3900 . ?
Cl1 C1S 1.731(2) . ?
Cl2 C2S 1.731(2) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
Cl3 C1B 1.730(2) . ?
Cl4 C2B 1.731(2) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
Cl9 C1F 1.731(2) . ?
Cl10 C2F 1.731(2) . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?

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
N11 Co11 N12 83.5(3) . . ?
N11 Co11 I11 112.9(2) . . ?
N12 Co11 I11 113.4(2) . . ?
N11 Co11 I12 111.2(2) . . ?
N12 Co11 I12 111.8(2) . . ?
I11 Co11 I12 118.71(5) . . ?
N13 Co12 N14 83.0(3) . . ?
N13 Co12 I14 107.9(2) . . ?
N14 Co12 I14 114.15(19) . . ?
N13 Co12 I13 116.9(2) . . ?
N14 Co12 I13 113.9(2) . . ?
I14 Co12 I13 116.38(4) . . ?
N15 Co13 N16 83.1(3) . . ?
N15 Co13 I16 109.6(2) . . ?
N16 Co13 I16 117.3(2) . . ?
N15 Co13 I15 112.7(2) . . ?
N16 Co13 I15 112.5(2) . . ?
I16 Co13 I15 116.84(6) . . ?
C101 N11 C116 116.8(7) . . ?
C101 N11 Co11 110.8(5) . . ?
C116 N11 Co11 132.4(6) . . ?
C102 N12 C117 117.3(7) . . ?
C102 N12 Co11 110.6(5) . . ?
C117 N12 Co11 132.1(6) . . ?
C103 N13 C126 116.5(7) . . ?
C103 N13 Co12 111.1(6) . . ?
C126 N13 Co12 131.9(5) . . ?
C104 N14 C127 116.7(7) . . ?
C104 N14 Co12 111.4(6) . . ?
C127 N14 Co12 131.9(5) . . ?
C105 N15 C136 117.2(7) . . ?
C105 N15 Co13 111.2(5) . . ?
C136 N15 Co13 131.5(6) . . ?
C106 N16 C107 116.9(8) . . ?
C106 N16 Co13 110.3(5) . . ?
C107 N16 Co13 132.8(6) . . ?
N11 C101 C106 122.8(7) . . ?
N11 C101 C102 117.1(8) . . ?
C106 C101 C102 120.1(7) . . ?
N12 C102 C103 123.2(7) . . ?
N12 C102 C101 117.7(7) . . ?
C103 C102 C101 119.0(8) . . ?
N13 C103 C102 121.9(8) . . ?
N13 C103 C104 117.2(7) . . ?
C102 C103 C104 120.9(7) . . ?
N14 C104 C105 123.0(8) . . ?
N14 C104 C103 117.1(7) . . ?
C105 C104 C103 119.8(7) . . ?
N15 C105 C104 122.5(8) . . ?
N15 C105 C106 118.1(7) . . ?
C104 C105 C106 119.3(8) . . ?
N16 C106 C101 122.5(7) . . ?
N16 C106 C105 116.9(8) . . ?
C101 C106 C105 120.6(7) . . ?
C108 C107 N16 120.7(8) . . ?
C108 C107 C116 118.6(8) . . ?
N16 C107 C116 120.7(7) . . ?
C107 C108 C109 121.5(9) . . ?
C108 C109 C114 119.4(8) . . ?
C108 C109 C110 121.2(9) . . ?
C114 C109 C110 119.3(8) . . ?
C111 C110 C109 119.6(10) . . ?
C110 C111 C112 121.1(9) . . ?
C113 C112 C111 121.4(9) . . ?
C112 C113 C114 119.7(10) . . ?
C115 C114 C109 119.5(8) . . ?
C115 C114 C113 121.6(9) . . ?
C109 C114 C113 118.9(8) . . ?
C116 C115 C114 120.6(9) . . ?
C115 C116 N11 119.5(8) . . ?
C115 C116 C107 120.4(8) . . ?
N11 C116 C107 120.0(7) . . ?
C118 C117 N12 121.0(8) . . ?
C118 C117 C126 119.6(7) . . ?
N12 C117 C126 119.5(8) . . ?
C117 C118 C119 121.1(8) . . ?
C124 C119 C118 119.0(8) . . ?
C124 C119 C120 119.3(7) . . ?
C118 C119 C120 121.8(8) . . ?
C121 C120 C119 120.0(9) . . ?
C120 C121 C122 121.0(9) . . ?
C123 C122 C121 120.1(8) . . ?
C122 C123 C124 121.5(9) . . ?
C125 C124 C119 119.3(7) . . ?
C125 C124 C123 122.5(8) . . ?
C119 C124 C123 118.1(8) . . ?
C126 C125 C124 121.3(8) . . ?
C125 C126 N13 119.0(8) . . ?
C125 C126 C117 119.7(8) . . ?
N13 C126 C117 121.3(7) . . ?
C128 C127 N14 119.9(7) . . ?
C128 C127 C136 120.2(8) . . ?
N14 C127 C136 119.8(7) . . ?
C127 C128 C129 120.9(8) . . ?
C128 C129 C134 119.4(8) . . ?
C128 C129 C130 122.5(8) . . ?
C134 C129 C130 118.1(8) . . ?
C131 C130 C129 121.3(8) . . ?
C130 C131 C132 120.6(8) . . ?
C133 C132 C131 119.8(9) . . ?
C132 C133 C134 121.2(8) . . ?
C135 C134 C129 119.7(8) . . ?
C135 C134 C133 121.3(8) . . ?
C129 C134 C133 118.9(8) . . ?
C136 C135 C134 120.6(7) . . ?
C135 C136 N15 120.2(7) . . ?
C135 C136 C127 119.2(7) . . ?
N15 C136 C127 120.7(8) . . ?
N22 Co21 N21 83.0(3) . . ?
N22 Co21 I22 114.6(2) . . ?
N21 Co21 I22 118.1(2) . . ?
N22 Co21 I21 117.4(2) . . ?
N21 Co21 I21 109.7(2) . . ?
I22 Co21 I21 111.39(5) . . ?
N23 Co22 N24 82.8(3) . . ?
N23 Co22 I23 114.7(2) . . ?
N24 Co22 I23 120.8(2) . . ?
N23 Co22 I24 111.5(2) . . ?
N24 Co22 I24 113.2(2) . . ?
I23 Co22 I24 110.97(4) . . ?
N25 Co23 N26 82.9(3) . . ?
N25 Co23 I26 115.2(2) . . ?
N26 Co23 I26 117.9(2) . . ?
N25 Co23 I25 111.7(2) . . ?
N26 Co23 I25 113.2(2) . . ?
I26 Co23 I25 112.65(6) . . ?
C201 N21 C216 118.1(8) . . ?
C201 N21 Co21 110.1(5) . . ?
C216 N21 Co21 131.8(6) . . ?
C202 N22 C217 116.2(7) . . ?
C202 N22 Co21 112.0(5) . . ?
C217 N22 Co21 131.8(6) . . ?
C203 N23 C226 117.7(7) . . ?
C203 N23 Co22 112.0(6) . . ?
C226 N23 Co22 130.1(5) . . ?
C204 N24 C227 116.9(7) . . ?
C204 N24 Co22 110.4(6) . . ?
C227 N24 Co22 132.4(6) . . ?
C205 N25 C236 116.8(7) . . ?
C205 N25 Co23 111.2(6) . . ?
C236 N25 Co23 132.0(6) . . ?
C206 N26 C207 116.5(8) . . ?
C206 N26 Co23 110.9(6) . . ?
C207 N26 Co23 132.5(6) . . ?
N21 C201 C206 121.6(7) . . ?
N21 C201 C202 118.8(8) . . ?
C206 C201 C202 119.6(8) . . ?
N22 C202 C203 123.1(7) . . ?
N22 C202 C201 115.9(7) . . ?
C203 C202 C201 120.9(8) . . ?
N23 C203 C202 123.2(8) . . ?
N23 C203 C204 116.9(7) . . ?
C202 C203 C204 119.8(7) . . ?
N24 C204 C205 122.5(8) . . ?
N24 C204 C203 117.8(7) . . ?
C205 C204 C203 119.6(8) . . ?
N25 C205 C204 122.7(8) . . ?
N25 C205 C206 116.9(7) . . ?
C204 C205 C206 120.4(8) . . ?
N26 C206 C201 122.9(8) . . ?
N26 C206 C205 117.4(8) . . ?
C201 C206 C205 119.7(7) . . ?
C208 C207 N26 120.0(9) . . ?
C208 C207 C216 118.9(8) . . ?
N26 C207 C216 121.0(7) . . ?
C207 C208 C209 121.4(10) . . ?
C208 C209 C214 119.3(8) . . ?
C208 C209 C210 121.8(10) . . ?
C214 C209 C210 118.9(9) . . ?
C211 C210 C209 120.3(11) . . ?
C210 C211 C212 120.7(9) . . ?
C213 C212 C211 121.4(10) . . ?
C212 C213 C214 119.0(10) . . ?
C215 C214 C209 119.4(8) . . ?
C215 C214 C213 120.8(9) . . ?
C209 C214 C213 119.8(8) . . ?
C216 C215 C214 121.8(9) . . ?
C215 C216 N21 121.0(9) . . ?
C215 C216 C207 119.2(8) . . ?
N21 C216 C207 119.8(8) . . ?
C218 C217 N22 120.7(8) . . ?
C218 C217 C226 120.1(7) . . ?
N22 C217 C226 119.2(8) . . ?
C217 C218 C219 121.8(8) . . ?
C218 C219 C220 123.6(8) . . ?
C218 C219 C224 118.9(8) . . ?
C220 C219 C224 117.5(8) . . ?
C221 C220 C219 122.2(9) . . ?
C220 C221 C222 119.4(10) . . ?
C223 C222 C221 121.3(9) . . ?
C222 C223 C224 120.8(9) . . ?
C225 C224 C223 121.9(8) . . ?
C225 C224 C219 119.3(7) . . ?
C223 C224 C219 118.8(9) . . ?
C226 C225 C224 121.6(8) . . ?
C225 C226 N23 121.0(8) . . ?
C225 C226 C217 118.4(8) . . ?
N23 C226 C217 120.5(7) . . ?
C228 C227 N24 120.0(8) . . ?
C228 C227 C236 118.0(9) . . ?
N24 C227 C236 122.0(8) . . ?
C227 C228 C229 121.2(9) . . ?
C234 C229 C228 119.4(9) . . ?
C234 C229 C230 118.4(10) . . ?
C228 C229 C230 122.2(9) . . ?
C231 C230 C229 120.4(10) . . ?
C230 C231 C232 121.0(10) . . ?
C233 C232 C231 120.9(11) . . ?
C232 C233 C234 119.7(10) . . ?
C235 C234 C229 119.9(9) . . ?
C235 C234 C233 120.5(9) . . ?
C229 C234 C233 119.6(9) . . ?
C236 C235 C234 120.1(9) . . ?
C235 C236 N25 119.7(8) . . ?
C235 C236 C227 121.3(8) . . ?
N25 C236 C227 119.0(9) . . ?
O36 K31 O35 61.0(2) . . ?
O36 K31 O31 122.0(2) . . ?
O35 K31 O31 98.4(2) . . ?
O36 K31 O32 99.7(2) . . ?
O35 K31 O32 140.3(2) . . ?
O31 K31 O32 60.67(19) . . ?
O36 K31 O33 137.5(2) . . ?
O35 K31 O33 96.8(2) . . ?
O31 K31 O33 95.5(2) . . ?
O32 K31 O33 117.2(2) . . ?
O36 K31 O34 96.7(2) . . ?
O35 K31 O34 118.37(19) . . ?
O31 K31 O34 136.8(2) . . ?
O32 K31 O34 96.97(19) . . ?
O33 K31 O34 60.4(2) . . ?
O36 K31 N32 60.8(3) . . ?
O35 K31 N32 120.8(3) . . ?
O31 K31 N32 120.6(2) . . ?
O32 K31 N32 60.7(2) . . ?
O33 K31 N32 119.2(2) . . ?
O34 K31 N32 59.9(2) . . ?
O36 K31 N31 121.0(3) . . ?
O35 K31 N31 60.8(2) . . ?
O31 K31 N31 59.1(2) . . ?
O32 K31 N31 118.6(2) . . ?
O33 K31 N31 59.4(2) . . ?
O34 K31 N31 118.9(2) . . ?
N32 K31 N31 178.2(3) . . ?
C313 N31 C301 108.8(8) . . ?
C313 N31 C307 109.5(9) . . ?
C301 N31 C307 110.5(9) . . ?
C313 N31 K31 107.6(7) . . ?
C301 N31 K31 109.5(6) . . ?
C307 N31 K31 110.9(6) . . ?
C312 N32 C318 110.1(9) . . ?
C312 N32 C306 109.4(9) . . ?
C318 N32 C306 110.7(9) . . ?
C312 N32 K31 110.6(6) . . ?
C318 N32 K31 107.0(7) . . ?
C306 N32 K31 108.9(6) . . ?
C302 O31 C303 112.2(8) . . ?
C302 O31 K31 121.0(5) . . ?
C303 O31 K31 114.7(5) . . ?
C304 O32 C305 109.7(7) . . ?
C304 O32 K31 111.1(5) . . ?
C305 O32 K31 116.4(5) . . ?
C308 O33 C309 110.7(7) . . ?
C308 O33 K31 118.9(6) . . ?
C309 O33 K31 114.9(6) . . ?
C310 O34 C311 110.8(8) . . ?
C310 O34 K31 111.6(5) . . ?
C311 O34 K31 116.5(6) . . ?
C314 O35 C315 110.6(8) . . ?
C314 O35 K31 117.6(6) . . ?
C315 O35 K31 113.3(6) . . ?
C317 O36 C316 110.6(8) . . ?
C317 O36 K31 119.0(7) . . ?
C316 O36 K31 113.9(7) . . ?
N31 C301 C302 113.2(9) . . ?
O31 C302 C301 109.4(10) . . ?
O31 C303 C304 110.4(9) . . ?
O32 C304 C303 110.0(8) . . ?
O32 C305 C306 108.6(9) . . ?
N32 C306 C305 113.5(9) . . ?
N31 C307 C308 112.9(9) . . ?
O33 C308 C307 110.6(8) . . ?
O33 C309 C310 108.7(8) . . ?
O34 C310 C309 111.4(9) . . ?
O34 C311 C312 109.6(9) . . ?
N32 C312 C311 112.5(10) . . ?
N31 C313 C314 114.2(10) . . ?
O35 C314 C313 108.7(9) . . ?
O35 C315 C316 109.1(9) . . ?
O36 C316 C315 109.5(9) . . ?
O36 C317 C318 108.6(9) . . ?
N32 C318 C317 114.2(10) . . ?
O41 K41 O42 61.5(2) . . ?
O41 K41 O44 116.3(2) . . ?
O42 K41 O44 93.7(2) . . ?
O41 K41 O46 138.6(2) . . ?
O42 K41 O46 98.7(2) . . ?
O44 K41 O46 99.8(2) . . ?
O41 K41 O43 95.4(2) . . ?
O42 K41 O43 134.9(2) . . ?
O44 K41 O43 60.8(2) . . ?
O46 K41 O43 120.6(2) . . ?
O41 K41 O45 97.3(2) . . ?
O42 K41 O45 120.2(2) . . ?
O44 K41 O45 141.3(2) . . ?
O46 K41 O45 59.74(19) . . ?
O43 K41 O45 99.5(2) . . ?
O41 K41 N41 59.8(2) . . ?
O42 K41 N41 120.4(2) . . ?
O44 K41 N41 120.5(2) . . ?
O46 K41 N41 118.6(2) . . ?
O43 K41 N41 60.8(2) . . ?
O45 K41 N41 59.9(2) . . ?
O41 K41 N42 121.8(3) . . ?
O42 K41 N42 61.1(3) . . ?
O44 K41 N42 59.5(2) . . ?
O46 K41 N42 60.0(2) . . ?
O43 K41 N42 118.8(2) . . ?
O45 K41 N42 118.9(2) . . ?
N41 K41 N42 178.3(3) . . ?
C401 N41 C407 110.8(8) . . ?
C401 N41 C413 109.9(8) . . ?
C407 N41 C413 109.3(9) . . ?
C401 N41 K41 109.7(6) . . ?
C407 N41 K41 107.9(6) . . ?
C413 N41 K41 109.2(6) . . ?
C418 N42 C406 111.8(10) . . ?
C418 N42 C412 110.0(10) . . ?
C406 N42 C412 109.6(10) . . ?
C418 N42 K41 109.2(7) . . ?
C406 N42 K41 107.0(7) . . ?
C412 N42 K41 109.3(6) . . ?
C402 O41 C403 110.6(7) . . ?
C402 O41 K41 121.5(6) . . ?
C403 O41 K41 115.4(6) . . ?
C404 O42 C405 110.5(9) . . ?
C404 O42 K41 112.0(6) . . ?
C405 O42 K41 119.1(7) . . ?
C408 O43 C409 110.6(8) . . ?
C408 O43 K41 117.9(5) . . ?
C409 O43 K41 111.2(6) . . ?
C411 O44 C410 111.4(8) . . ?
C411 O44 K41 117.7(6) . . ?
C410 O44 K41 114.9(6) . . ?
C414 O45 C415 109.7(8) . . ?
C414 O45 K41 117.0(5) . . ?
C415 O45 K41 113.0(5) . . ?
C417 O46 C416 112.3(8) . . ?
C417 O46 K41 118.6(7) . . ?
C416 O46 K41 115.2(6) . . ?
N41 C401 C402 114.5(9) . . ?
O41 C402 C401 108.0(8) . . ?
O41 C403 C404 108.7(8) . . ?
O42 C404 C403 109.1(10) . . ?
O42 C405 C406 108.9(10) . . ?
N42 C406 C405 114.5(10) . . ?
N41 C407 C408 113.9(9) . . ?
O43 C408 C407 109.6(9) . . ?
O43 C409 C410 108.6(9) . . ?
O44 C410 C409 110.5(9) . . ?
O44 C411 C412 108.2(10) . . ?
C411 C412 N42 114.0(11) . . ?
C414 C413 N41 114.5(9) . . ?
O45 C414 C413 108.8(9) . . ?
O45 C415 C416 108.7(9) . . ?
O46 C416 C415 109.7(8) . . ?
O46 C417 C418 109.3(9) . . ?
N42 C418 C417 113.6(11) . . ?
O53 K51 O52 122.4(2) . . ?
O53 K51 O54 60.1(2) . . ?
O52 K51 O54 98.9(2) . . ?
O53 K51 O55 93.11(19) . . ?
O52 K51 O55 140.2(2) . . ?
O54 K51 O55 115.4(2) . . ?
O53 K51 O51 98.3(2) . . ?
O52 K51 O51 57.2(2) . . ?
O54 K51 O51 134.7(2) . . ?
O55 K51 O51 104.33(19) . . ?
O53 K51 O56 130.4(2) . . ?
O52 K51 O56 102.3(2) . . ?
O54 K51 O56 95.5(2) . . ?
O55 K51 O56 56.98(19) . . ?
O51 K51 O56 125.2(2) . . ?
O53 K51 N52 121.4(3) . . ?
O52 K51 N52 62.0(3) . . ?
O54 K51 N52 61.6(3) . . ?
O55 K51 N52 116.7(3) . . ?
O51 K51 N52 118.6(3) . . ?
O56 K51 N52 60.5(3) . . ?
O53 K51 N51 61.00(19) . . ?
O52 K51 N51 118.0(2) . . ?
O54 K51 N51 120.6(2) . . ?
O55 K51 N51 61.4(2) . . ?
O51 K51 N51 61.1(2) . . ?
O56 K51 N51 117.3(2) . . ?
N52 K51 N51 177.3(3) . . ?
C513 N51 C501 109.9(7) . . ?
C513 N51 C507 110.2(7) . . ?
C501 N51 C507 109.9(8) . . ?
C513 N51 K51 109.6(6) . . ?
C501 N51 K51 108.9(5) . . ?
C507 N51 K51 108.4(5) . . ?
C512 N52 C518 112.0(11) . . ?
C512 N52 C506 107.1(10) . . ?
C518 N52 C506 109.5(11) . . ?
C512 N52 K51 110.1(7) . . ?
C518 N52 K51 110.2(7) . . ?
C506 N52 K51 107.9(7) . . ?
C503 O51 C502 112.2(8) . . ?
C503 O51 K51 115.4(6) . . ?
C502 O51 K51 116.2(5) . . ?
C505 O52 C504 111.8(9) . . ?
C505 O52 K51 115.9(7) . . ?
C504 O52 K51 123.1(6) . . ?
C509 O53 C508 114.0(8) . . ?
C509 O53 K51 117.0(6) . . ?
C508 O53 K51 120.0(5) . . ?
C510 O54 C511 111.5(9) . . ?
C510 O54 K51 111.6(6) . . ?
C511 O54 K51 114.9(7) . . ?
C514 O55 C515 111.4(7) . . ?
C514 O55 K51 112.6(5) . . ?
C515 O55 K51 121.6(5) . . ?
C517 O56 C516 111.2(8) . . ?
C517 O56 K51 116.8(6) . . ?
C516 O56 K51 114.3(6) . . ?
N51 C501 C502 115.4(8) . . ?
O51 C502 C501 109.3(8) . . ?
O51 C503 C504 109.5(8) . . ?
O52 C504 C503 108.2(8) . . ?
O52 C505 C506 110.0(10) . . ?
C505 C506 N52 114.4(11) . . ?
N51 C507 C508 113.9(9) . . ?
O53 C508 C507 108.3(8) . . ?
O53 C509 C510 109.7(10) . . ?
O54 C510 C509 107.9(9) . . ?
O54 C511 C512 107.3(9) . . ?
N52 C512 C511 115.5(11) . . ?
N51 C513 C514 115.1(8) . . ?
O55 C514 C513 109.5(7) . . ?
O55 C515 C516 108.6(8) . . ?
O56 C516 C515 109.2(9) . . ?
O56 C517 C518 108.9(10) . . ?
N52 C518 C517 114.7(11) . . ?
O63 K61 O65 107.1(2) . . ?
O63 K61 O62 131.4(2) . . ?
O65 K61 O62 114.8(2) . . ?
O63 K61 O66 128.3(2) . . ?
O65 K61 O66 59.0(2) . . ?
O62 K61 O66 95.0(2) . . ?
O63 K61 O61 94.8(2) . . ?
O65 K61 O61 95.8(2) . . ?
O62 K61 O61 58.5(2) . . ?
O66 K61 O61 133.5(2) . . ?
O63 K61 O64 58.3(2) . . ?
O65 K61 O64 144.6(2) . . ?
O62 K61 O64 95.6(2) . . ?
O66 K61 O64 102.6(2) . . ?
O61 K61 O64 116.4(2) . . ?
O63 K61 N61 61.1(3) . . ?
O65 K61 N61 62.5(2) . . ?
O62 K61 N61 119.3(3) . . ?
O66 K61 N61 120.4(2) . . ?
O61 K61 N61 61.5(3) . . ?
O64 K61 N61 118.9(3) . . ?
O63 K61 N62 119.3(3) . . ?
O65 K61 N62 117.4(2) . . ?
O62 K61 N62 60.2(3) . . ?
O66 K61 N62 59.7(2) . . ?
O61 K61 N62 118.0(3) . . ?
O64 K61 N62 61.5(3) . . ?
N61 K61 N62 179.5(3) . . ?
C601 N61 C613 109.6(11) . . ?
C601 N61 C607 109.3(10) . . ?
C613 N61 C607 110.9(10) . . ?
C601 N61 K61 110.8(7) . . ?
C613 N61 K61 108.9(6) . . ?
C607 N61 K61 107.3(7) . . ?
C612 N62 C606 108.4(10) . . ?
C612 N62 C618 108.8(11) . . ?
C606 N62 C618 110.9(11) . . ?
C612 N62 K61 108.7(7) . . ?
C606 N62 K61 109.5(7) . . ?
C618 N62 K61 110.5(6) . . ?
C603 O61 C602 113.4(10) . . ?
C603 O61 K61 115.6(7) . . ?
C602 O61 K61 115.9(7) . . ?
C605 O62 C604 113.1(9) . . ?
C605 O62 K61 114.7(7) . . ?
C604 O62 K61 117.8(6) . . ?
C608 O63 C609 115.3(9) . . ?
C608 O63 K61 122.3(7) . . ?
C609 O63 K61 119.5(7) . . ?
C610 O64 C611 112.1(11) . . ?
C610 O64 K61 114.2(7) . . ?
C611 O64 K61 111.2(7) . . ?
C615 O65 C614 109.1(8) . . ?
C615 O65 K61 114.6(6) . . ?
C614 O65 K61 112.7(6) . . ?
C616 O66 C617 112.4(9) . . ?
C616 O66 K61 114.7(6) . . ?
C617 O66 K61 118.9(6) . . ?
N61 C601 C602 115.1(11) . . ?
O61 C602 C601 109.0(11) . . ?
O61 C603 C604 110.7(11) . . ?
O62 C604 C603 110.1(9) . . ?
O62 C605 C606 110.1(9) . . ?
N62 C606 C605 113.5(11) . . ?
C608 C607 N61 116.9(9) . . ?
O63 C608 C607 110.6(9) . . ?
O63 C609 C610 110.0(10) . . ?
O64 C610 C609 111.8(11) . . ?
O64 C611 C612 110.6(13) . . ?
N62 C612 C611 115.0(11) . . ?
N61 C613 C614 113.4(11) . . ?
O65 C614 C613 107.6(10) . . ?
O65 C615 C616 109.4(8) . . ?
O66 C616 C615 109.8(10) . . ?
O66 C617 C618 109.2(11) . . ?
N62 C618 C617 112.6(11) . . ?
C02S C01S C06S 120.0 . . ?
C02S C01S Cl01 120.16(7) . . ?
C06S C01S Cl01 119.83(7) . . ?
C03S C02S C01S 120.0 . . ?
C03S C02S Cl02 119.79(7) . . ?
C01S C02S Cl02 120.21(7) . . ?
C02S C03S C04S 120.0 . . ?
C05S C04S C03S 120.0 . . ?
C06S C05S C04S 120.0 . . ?
C05S C06S C01S 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G Cl1G 120.21(19) . . ?
C6G C1G Cl1G 119.59(19) . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G Cl2G 120.38(17) . . ?
C3G C2G Cl2G 119.60(16) . . ?
C2G C3G C4G 120.0 . . ?
C5G C4G C3G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl11 120.61(15) . . ?
C16S C11S Cl11 119.39(15) . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S Cl12 119.26(15) . . ?
C11S C12S Cl12 120.74(15) . . ?
C14S C13S C12S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H Cl1H 120.21(18) . . ?
C6H C1H Cl1H 119.66(18) . . ?
C1H C2H C3H 120.0 . . ?
C1H C2H Cl2H 120.36(16) . . ?
C3H C2H Cl2H 119.63(16) . . ?
C4H C3H C2H 120.0 . . ?
C5H C4H C3H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl21 120.07(15) . . ?
C26S C21S Cl21 119.92(15) . . ?
C23S C22S C21S 120.0 . . ?
C23S C22S Cl22 119.86(15) . . ?
C21S C22S Cl22 120.13(15) . . ?
C24S C23S C22S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C24S C25S C26S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S Cl31 120.45(14) . . ?
C36S C31S Cl31 119.54(14) . . ?
C31S C32S C33S 120.0 . . ?
C31S C32S Cl32 120.54(14) . . ?
C33S C32S Cl32 119.45(14) . . ?
C34S C33S C32S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D Cl1D 120.15(17) . . ?
C6D C1D Cl1D 119.57(18) . . ?
C1D C2D C3D 120.0 . . ?
C1D C2D Cl2D 120.29(18) . . ?
C3D C2D Cl2D 119.53(17) . . ?
C4D C3D C2D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl41 120.17(15) . . ?
C46S C41S Cl41 119.82(15) . . ?
C43S C42S C41S 120.0 . . ?
C43S C42S Cl42 119.72(15) . . ?
C41S C42S Cl42 120.23(15) . . ?
C44S C43S C42S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C Cl5 120.33(15) . . ?
C6C C1C Cl5 119.66(15) . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C Cl6 119.57(15) . . ?
C1C C2C Cl6 120.43(15) . . ?
C2C C3C C4C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S Cl51 120.25(15) . . ?
C56S C51S Cl51 119.70(15) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S Cl52 120.32(15) . . ?
C53S C52S Cl52 119.68(15) . . ?
C54S C53S C52S 120.0 . . ?
C53S C54S C55S 120.0 . . ?
C54S C55S C56S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E Cl7 113.0(15) . . ?
C6E C1E Cl7 126.9(15) . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E Cl8 123.2(13) . . ?
C3E C2E Cl8 116.4(12) . . ?
C4E C3E C2E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C62S C61S C66S 120.0 . . ?
C62S C61S Cl61 120.50(13) . . ?
C66S C61S Cl61 119.49(13) . . ?
C61S C62S C63S 120.0 . . ?
C61S C62S Cl62 120.71(13) . . ?
C63S C62S Cl62 119.29(13) . . ?
C64S C63S C62S 120.0 . . ?
C63S C64S C65S 120.0 . . ?
C66S C65S C64S 120.0 . . ?
C65S C66S C61S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 120.32(15) . . ?
C6S C1S Cl1 119.68(15) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S Cl2 120.33(17) . . ?
C3S C2S Cl2 119.51(17) . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Cl3 120.23(15) . . ?
C6B C1B Cl3 119.76(15) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B Cl4 119.64(16) . . ?
C1B C2B Cl4 120.27(16) . . ?
C2B C3B C4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F Cl9 120.28(16) . . ?
C6F C1F Cl9 119.69(16) . . ?
C1F C2F C3F 120.0 . . ?
C1F C2F Cl10 120.38(15) . . ?
C3F C2F Cl10 119.62(15) . . ?
C4F C3F C2F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?

_refine_diff_density_max         4.928
_refine_diff_density_min         -3.311
_refine_diff_density_rms         0.187

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene, hexane'
_exptl_crystal_preparation       'Magnetic properties'
