# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_2569_int3
_database_code_depnum_ccdc_archive 'CCDC 2216254'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-11-18 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C96 H122 Cl4 Fe3 I6 K3 N18 O18'
_chemical_formula_moiety         'C84 H114 Fe3 I6 K3 N18 O18, 2(C6 H4 Cl2)'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         3004.16
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.320(19)
 0.680(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.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)
3.b Aromatic/amide H refined with riding coordinates:
 C117(H117), C118(H118), C113(H113), C114(H114), C115(H115), C116(H116),
 C53(H53), C54(H54), C55(H55), C56(H56), C63(H63), C64(H64), C65(H65), C66(H66)
;
_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
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_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'

_cell_length_a                   37.1635(7)
_cell_length_b                   22.8533(4)
_cell_length_c                   14.3046(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12149.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(14)
_cell_measurement_reflns_used    25942
_cell_measurement_theta_min      1.7770
_cell_measurement_theta_max      29.4400
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             5956
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_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    -31.00  31.00   0.50  150.00    --   12.05 -77.00 -90.00  124
  2  ω     -9.00  88.00   0.50  150.00    --   12.05  37.00  90.00  194
  3  ω     -8.00   5.00   0.50  150.00    --  -12.05 -77.00 120.00   26
;
_diffrn_reflns_number            56574
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         29.579
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             27590
_reflns_number_gt                24598
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.727
_reflns_Friedel_fraction_full    0.936
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0687P)²+4.0302P] 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         27590
_refine_ls_number_parameters     1334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.680(19)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.320(19)
2 0.680(19)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0889
1 0 0 0.0543
-2 -1 0 0.1056
2 1 0 0.0762
-1 1 0 0.1378
1 -1 0 0.1070
1 0 -2 0.1849
0 1 1 0.1395

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
I11 I 0.28092(2) 0.47766(3) 0.66119(5) 0.04838(17) Uani 1 1 d . . . . .
I12 I 0.27473(2) 0.48109(3) 0.35548(4) 0.04049(15) Uani 1 1 d . . . . .
I13 I 0.48198(2) 0.25514(3) 0.64570(4) 0.04122(15) Uani 1 1 d . . . . .
I14 I 0.48602(2) 0.25188(3) 0.33479(4) 0.03659(14) Uani 1 1 d . . . . .
I15 I 0.26062(2) 0.09874(4) 0.68118(5) 0.0625(2) Uani 1 1 d . . . . .
I16 I 0.25358(2) 0.07000(3) 0.37520(5) 0.05155(18) Uani 1 1 d . . . . .
Fe11 Fe 0.29541(3) 0.42888(4) 0.50469(8) 0.0233(2) Uani 1 1 d . . . . .
Fe12 Fe 0.44789(3) 0.25394(5) 0.48733(9) 0.0256(2) Uani 1 1 d . . . . .
Fe13 Fe 0.27780(3) 0.12775(5) 0.51485(8) 0.0253(2) Uani 1 1 d . . . . .
K21 K 0.08603(5) 0.51723(8) 0.51232(13) 0.0293(4) Uani 1 1 d . . . . .
K31 K 0.34496(5) -0.21274(8) 0.52245(12) 0.0297(4) Uani 1 1 d . . . . .
K41 K 0.58301(4) 0.52182(8) 0.48349(12) 0.0287(4) Uani 1 1 d . . . . .
O201 O 0.05358(19) 0.6056(3) 0.6232(5) 0.0433(16) Uani 1 1 d . . . . .
O202 O 0.0558(2) 0.6245(3) 0.4272(5) 0.0472(17) Uani 1 1 d . . . . .
O203 O 0.14475(19) 0.5175(3) 0.6366(5) 0.0441(16) Uani 1 1 d . . . . .
O204 O 0.15580(18) 0.5542(3) 0.4523(5) 0.0448(16) Uani 1 1 d . . . . .
O205 O 0.04263(17) 0.4183(3) 0.5635(5) 0.0381(14) Uani 1 1 d . . . . .
O206 O 0.06312(17) 0.4358(3) 0.3768(4) 0.0373(14) Uani 1 1 d . . . . .
O301 O 0.30639(18) -0.1493(3) 0.3828(5) 0.0434(15) Uani 1 1 d . . . . .
O302 O 0.30194(19) -0.1129(3) 0.5687(5) 0.0457(16) Uani 1 1 d . . . . .
O303 O 0.3250(2) -0.3270(3) 0.4542(5) 0.0543(19) Uani 1 1 d . . . . .
O304 O 0.3016(2) -0.2940(3) 0.6327(5) 0.0544(19) Uani 1 1 d . . . . .
O305 O 0.41597(18) -0.2197(3) 0.4564(5) 0.0480(17) Uani 1 1 d . . . . .
O306 O 0.40181(19) -0.2140(3) 0.6518(5) 0.0457(16) Uani 1 1 d . . . . .
O401 O 0.5744(2) 0.4719(3) 0.3025(5) 0.0528(19) Uani 1 1 d . . . . .
O402 O 0.57205(17) 0.4007(3) 0.4603(4) 0.0391(15) Uani 1 1 d . . . . .
O403 O 0.65330(19) 0.5547(3) 0.4399(6) 0.0522(18) Uani 1 1 d . . . . .
O404 O 0.6397(2) 0.5006(3) 0.6137(6) 0.0506(18) Uani 1 1 d . . . . .
O405 O 0.55269(16) 0.6374(3) 0.4784(5) 0.0421(15) Uani 1 1 d . . . . .
O406 O 0.5309(2) 0.5576(3) 0.6185(4) 0.0460(17) Uani 1 1 d . . . . .
N101 N 0.28098(16) 0.3424(3) 0.5050(5) 0.0229(12) Uani 1 1 d . . . . .
N102 N 0.34573(16) 0.3899(3) 0.4940(5) 0.0242(13) Uani 1 1 d . . . . .
N103 N 0.40890(16) 0.3185(3) 0.4819(5) 0.0235(13) Uani 1 1 d . . . . .
N104 N 0.40217(16) 0.2009(3) 0.4923(5) 0.0237(12) Uani 1 1 d . . . . .
N105 N 0.33215(16) 0.1500(3) 0.5014(5) 0.0234(12) Uani 1 1 d . . . . .
N106 N 0.27342(16) 0.2177(3) 0.5044(5) 0.0229(12) Uani 1 1 d . . . . .
C117 C 0.2090(2) 0.2303(3) 0.5104(5) 0.0240(15) Uani 1 1 d . . . . .
H117 H 0.205961 0.189066 0.510393 0.029 Uiso 1 1 calc R U . . .
C118 C 0.21725(19) 0.3520(3) 0.5135(5) 0.0245(15) Uani 1 1 d . . . . .
H118 H 0.220224 0.393301 0.514172 0.029 Uiso 1 1 calc R U . . .
C113 C 0.3830(2) 0.4753(3) 0.4821(6) 0.0252(16) Uani 1 1 d . . . . .
H113 H 0.362298 0.499285 0.488885 0.030 Uiso 1 1 calc R U . . .
C114 C 0.4442(2) 0.4046(3) 0.4628(5) 0.0242(16) Uani 1 1 d . . . . .
H114 H 0.465238 0.381275 0.456465 0.029 Uiso 1 1 calc R U . . .
C115 C 0.4281(2) 0.1043(3) 0.5014(6) 0.0246(15) Uani 1 1 d . . . . .
H115 H 0.451609 0.120776 0.500694 0.030 Uiso 1 1 calc R U . . .
C116 C 0.3593(2) 0.0552(3) 0.5053(6) 0.0256(15) Uani 1 1 d . . . . .
H116 H 0.335989 0.038289 0.506023 0.031 Uiso 1 1 calc R U . . .
N111 N 0.1147(2) 0.2247(4) 0.5173(7) 0.053(2) Uani 1 1 d . . . . .
N112 N 0.12901(19) 0.3986(4) 0.5249(6) 0.045(2) Uani 1 1 d . . . . .
N107 N 0.4237(2) 0.6125(4) 0.4770(8) 0.055(2) Uani 1 1 d . . . . .
N108 N 0.5087(2) 0.5148(4) 0.4235(6) 0.0391(18) Uani 1 1 d . . . . .
N109 N 0.4792(2) -0.0233(4) 0.5172(7) 0.053(2) Uani 1 1 d . . . . .
N110 N 0.3817(2) -0.0933(3) 0.5170(6) 0.0385(17) Uani 1 1 d . . . . .
N201 N 0.0722(2) 0.4935(4) 0.7133(5) 0.0394(18) Uani 1 1 d . . . . .
N202 N 0.0979(2) 0.5482(4) 0.3083(5) 0.0439(19) Uani 1 1 d . . . . .
N301 N 0.3583(3) -0.2431(4) 0.3241(6) 0.046(2) Uani 1 1 d . . . . .
N302 N 0.3284(2) -0.1855(4) 0.7212(6) 0.044(2) Uani 1 1 d . . . . .
N401 N 0.5970(3) 0.5952(4) 0.3166(7) 0.058(3) Uani 1 1 d . . . . .
N402 N 0.5692(2) 0.4471(4) 0.6529(6) 0.0437(19) Uani 1 1 d . . . . .
C101 C 0.30928(18) 0.3050(3) 0.4996(5) 0.0219(14) Uani 1 1 d . . . . .
C102 C 0.34438(19) 0.3310(3) 0.4947(5) 0.0214(14) Uani 1 1 d . . . . .
C103 C 0.3751(2) 0.2952(3) 0.4898(5) 0.0242(15) Uani 1 1 d . . . . .
C104 C 0.3718(2) 0.2337(3) 0.4923(6) 0.0237(15) Uani 1 1 d . . . . .
C105 C 0.33708(19) 0.2079(3) 0.4978(6) 0.0251(15) Uani 1 1 d . . . . .
C106 C 0.30561(19) 0.2444(3) 0.5011(5) 0.0220(14) Uani 1 1 d . . . . .
C107 C 0.3796(2) 0.4139(3) 0.4842(5) 0.0236(15) Uani 1 1 d . . . . .
C108 C 0.4109(2) 0.3778(3) 0.4762(5) 0.0240(15) Uani 1 1 d . . . . .
C109 C 0.39780(19) 0.1416(3) 0.4966(5) 0.0227(14) Uani 1 1 d . . . . .
C110 C 0.3627(2) 0.1155(3) 0.5011(5) 0.0249(15) Uani 1 1 d . . . . .
C111 C 0.2438(2) 0.2546(3) 0.5078(5) 0.0211(14) Uani 1 1 d . . . . .
C112 C 0.24736(19) 0.3156(3) 0.5092(5) 0.0230(15) Uani 1 1 d . . . . .
C119 C 0.4166(2) 0.5009(3) 0.4703(5) 0.0245(16) Uani 1 1 d . . . . .
C120 C 0.4471(2) 0.4659(4) 0.4585(5) 0.0257(16) Uani 1 1 d . . . . .
C121 C 0.4241(2) 0.0445(3) 0.5071(5) 0.0246(15) Uani 1 1 d . . . . .
C122 C 0.3892(2) 0.0190(3) 0.5084(5) 0.0234(15) Uani 1 1 d . . . . .
C123 C 0.1792(2) 0.2663(3) 0.5131(6) 0.0266(16) Uani 1 1 d . . . . .
C124 C 0.1831(2) 0.3281(3) 0.5168(6) 0.0259(16) Uani 1 1 d . . . . .
C125 C 0.4204(2) 0.5630(4) 0.4738(7) 0.0342(19) Uani 1 1 d . . . . .
C126 C 0.4818(2) 0.4919(3) 0.4424(6) 0.0283(17) Uani 1 1 d . . . . .
C127 C 0.4552(2) 0.0071(3) 0.5126(6) 0.0299(17) Uani 1 1 d . . . . .
C128 C 0.3856(2) -0.0436(4) 0.5144(6) 0.0278(16) Uani 1 1 d . . . . .
C129 C 0.1433(2) 0.2424(4) 0.5157(6) 0.0325(19) Uani 1 1 d . . . . .
C130 C 0.1529(2) 0.3655(4) 0.5220(6) 0.0302(18) Uani 1 1 d . . . . .
C201 C 0.0594(3) 0.5461(5) 0.7601(6) 0.046(2) Uani 1 1 d . . . . .
H20A H 0.080438 0.570201 0.778031 0.055 Uiso 1 1 calc R U . . .
H20B H 0.046804 0.534614 0.818211 0.055 Uiso 1 1 calc R U . . .
C202 C 0.0345(3) 0.5826(5) 0.7021(7) 0.043(2) Uani 1 1 d . . . . .
H20C H 0.014059 0.558473 0.680469 0.052 Uiso 1 1 calc R U . . .
H20D H 0.024888 0.615164 0.740291 0.052 Uiso 1 1 calc R U . . .
C203 C 0.0326(3) 0.6488(5) 0.5757(8) 0.050(3) Uani 1 1 d . . . . .
H20E H 0.027150 0.681548 0.618664 0.061 Uiso 1 1 calc R U . . .
H20F H 0.009564 0.631403 0.554842 0.061 Uiso 1 1 calc R U . . .
C204 C 0.0528(3) 0.6706(4) 0.4942(8) 0.056(3) Uani 1 1 d . . . . .
H20G H 0.040093 0.704427 0.466212 0.067 Uiso 1 1 calc R U . . .
H20H H 0.077062 0.683703 0.513898 0.067 Uiso 1 1 calc R U . . .
C205 C 0.0703(4) 0.6435(5) 0.3426(7) 0.060(3) Uani 1 1 d . . . . .
H20I H 0.094431 0.660657 0.353355 0.072 Uiso 1 1 calc R U . . .
H20J H 0.054694 0.674072 0.315118 0.072 Uiso 1 1 calc R U . . .
C206 C 0.0732(3) 0.5935(5) 0.2778(7) 0.052(3) Uani 1 1 d . . . . .
H20K H 0.049014 0.576023 0.269785 0.063 Uiso 1 1 calc R U . . .
H20L H 0.081107 0.608188 0.216042 0.063 Uiso 1 1 calc R U . . .
C207 C 0.1069(3) 0.4744(5) 0.7521(7) 0.049(3) Uani 1 1 d . . . . .
H20M H 0.112594 0.435280 0.726215 0.058 Uiso 1 1 calc R U . . .
H20N H 0.104203 0.469974 0.820567 0.058 Uiso 1 1 calc R U . . .
C208 C 0.1385(3) 0.5145(5) 0.7333(7) 0.047(2) Uani 1 1 d . . . . .
H20O H 0.133234 0.554124 0.757924 0.056 Uiso 1 1 calc R U . . .
H20P H 0.160173 0.499473 0.765472 0.056 Uiso 1 1 calc R U . . .
C209 C 0.1743(3) 0.5526(5) 0.6132(8) 0.049(3) Uani 1 1 d . . . . .
H20Q H 0.194688 0.544421 0.655719 0.058 Uiso 1 1 calc R U . . .
H20R H 0.167835 0.594517 0.619091 0.058 Uiso 1 1 calc R U . . .
C210 C 0.1846(2) 0.5388(5) 0.5139(7) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.206506 0.560931 0.496693 0.052 Uiso 1 1 calc R U . . .
H21B H 0.189932 0.496527 0.507995 0.052 Uiso 1 1 calc R U . . .
C211 C 0.1623(3) 0.5359(5) 0.3604(8) 0.051(3) Uani 1 1 d . . . . .
H21C H 0.159245 0.492987 0.355623 0.062 Uiso 1 1 calc R U . . .
H21D H 0.187224 0.545803 0.342147 0.062 Uiso 1 1 calc R U . . .
C212 C 0.1361(3) 0.5661(6) 0.2961(7) 0.057(3) Uani 1 1 d . . . . .
H21E H 0.137935 0.608861 0.306217 0.068 Uiso 1 1 calc R U . . .
H21F H 0.143319 0.558143 0.230664 0.068 Uiso 1 1 calc R U . . .
C213 C 0.0461(3) 0.4473(5) 0.7214(7) 0.047(3) Uani 1 1 d . . . . .
H21G H 0.021836 0.464687 0.713862 0.057 Uiso 1 1 calc R U . . .
H21H H 0.047472 0.431244 0.785576 0.057 Uiso 1 1 calc R U . . .
C214 C 0.0496(3) 0.3974(4) 0.6536(7) 0.047(2) Uani 1 1 d . . . . .
H21I H 0.074142 0.380857 0.656663 0.056 Uiso 1 1 calc R U . . .
H21J H 0.032203 0.366153 0.669736 0.056 Uiso 1 1 calc R U . . .
C215 C 0.0419(2) 0.3727(4) 0.4968(7) 0.039(2) Uani 1 1 d . . . . .
H21K H 0.023085 0.343857 0.513061 0.046 Uiso 1 1 calc R U . . .
H21L H 0.065443 0.352396 0.495186 0.046 Uiso 1 1 calc R U . . .
C216 C 0.0340(3) 0.3999(4) 0.4025(7) 0.041(2) Uani 1 1 d . . . . .
H21M H 0.030442 0.368846 0.355099 0.049 Uiso 1 1 calc R U . . .
H21N H 0.011647 0.423472 0.406016 0.049 Uiso 1 1 calc R U . . .
C217 C 0.0572(3) 0.4618(5) 0.2858(7) 0.044(2) Uani 1 1 d . . . . .
H21O H 0.036724 0.489372 0.288571 0.052 Uiso 1 1 calc R U . . .
H21P H 0.051547 0.430954 0.239527 0.052 Uiso 1 1 calc R U . . .
C218 C 0.0910(3) 0.4938(5) 0.2574(7) 0.049(3) Uani 1 1 d . . . . .
H21Q H 0.111749 0.467286 0.266350 0.058 Uiso 1 1 calc R U . . .
H21R H 0.089404 0.502886 0.189822 0.058 Uiso 1 1 calc R U . . .
C301 C 0.3315(4) -0.2119(5) 0.2678(7) 0.058(3) Uani 1 1 d . . . . .
H30A H 0.308567 -0.233715 0.270866 0.070 Uiso 1 1 calc R U . . .
H30B H 0.339598 -0.212205 0.201807 0.070 Uiso 1 1 calc R U . . .
C302 C 0.3245(3) -0.1503(5) 0.2954(7) 0.052(3) Uani 1 1 d . . . . .
H30C H 0.347568 -0.128800 0.300476 0.062 Uiso 1 1 calc R U . . .
H30D H 0.309583 -0.130868 0.247306 0.062 Uiso 1 1 calc R U . . .
C303 C 0.2950(3) -0.0919(4) 0.4064(8) 0.049(3) Uani 1 1 d . . . . .
H30E H 0.277938 -0.077097 0.358797 0.059 Uiso 1 1 calc R U . . .
H30F H 0.315970 -0.065169 0.408540 0.059 Uiso 1 1 calc R U . . .
C304 C 0.2771(3) -0.0940(6) 0.5001(9) 0.059(3) Uani 1 1 d . . . . .
H30G H 0.267929 -0.054682 0.516618 0.071 Uiso 1 1 calc R U . . .
H30H H 0.256424 -0.121288 0.497876 0.071 Uiso 1 1 calc R U . . .
C305 C 0.2890(4) -0.1051(6) 0.6600(9) 0.065(3) Uani 1 1 d . . . . .
H30I H 0.267030 -0.128921 0.669457 0.078 Uiso 1 1 calc R U . . .
H30J H 0.282759 -0.063523 0.670289 0.078 Uiso 1 1 calc R U . . .
C306 C 0.3178(4) -0.1238(6) 0.7286(8) 0.062(3) Uani 1 1 d . . . . .
H30K H 0.339344 -0.099098 0.718759 0.074 Uiso 1 1 calc R U . . .
H30L H 0.308973 -0.116407 0.792812 0.074 Uiso 1 1 calc R U . . .
C307 C 0.3538(4) -0.3069(5) 0.3113(8) 0.062(3) Uani 1 1 d . . . . .
H30M H 0.352600 -0.315266 0.243429 0.074 Uiso 1 1 calc R U . . .
H30N H 0.375471 -0.326831 0.336082 0.074 Uiso 1 1 calc R U . . .
C308 C 0.3218(4) -0.3326(5) 0.3564(8) 0.060(3) Uani 1 1 d . . . . .
H30O H 0.299861 -0.312179 0.334625 0.072 Uiso 1 1 calc R U . . .
H30P H 0.319719 -0.374444 0.339364 0.072 Uiso 1 1 calc R U . . .
C309 C 0.2986(4) -0.3582(4) 0.5043(10) 0.064(3) Uani 1 1 d . . . . .
H30Q H 0.298735 -0.399800 0.485035 0.077 Uiso 1 1 calc R U . . .
H30R H 0.274511 -0.341759 0.491337 0.077 Uiso 1 1 calc R U . . .
C310 C 0.3069(5) -0.3534(5) 0.6058(10) 0.077(4) Uani 1 1 d . . . . .
H31A H 0.290834 -0.379365 0.642198 0.092 Uiso 1 1 calc R U . . .
H31B H 0.332119 -0.365190 0.617796 0.092 Uiso 1 1 calc R U . . .
C311 C 0.3034(4) -0.2859(5) 0.7313(8) 0.058(3) Uani 1 1 d . . . . .
H31C H 0.327006 -0.299778 0.754652 0.069 Uiso 1 1 calc R U . . .
H31D H 0.284362 -0.309190 0.762106 0.069 Uiso 1 1 calc R U . . .
C312 C 0.2988(4) -0.2232(5) 0.7553(7) 0.055(3) Uani 1 1 d . . . . .
H31E H 0.275861 -0.209107 0.728292 0.067 Uiso 1 1 calc R U . . .
H31F H 0.297122 -0.219308 0.824078 0.067 Uiso 1 1 calc R U . . .
C313 C 0.3948(4) -0.2241(5) 0.3000(8) 0.061(3) Uani 1 1 d . . . . .
H31G H 0.395171 -0.180832 0.296770 0.073 Uiso 1 1 calc R U . . .
H31H H 0.400818 -0.239238 0.237108 0.073 Uiso 1 1 calc R U . . .
C314 C 0.4230(3) -0.2439(5) 0.3674(8) 0.056(3) Uani 1 1 d . . . . .
H31I H 0.423044 -0.287100 0.371399 0.067 Uiso 1 1 calc R U . . .
H31J H 0.447032 -0.231046 0.345429 0.067 Uiso 1 1 calc R U . . .
C315 C 0.4416(3) -0.2370(5) 0.5246(8) 0.050(3) Uani 1 1 d . . . . .
H31K H 0.466257 -0.230822 0.500536 0.060 Uiso 1 1 calc R U . . .
H31L H 0.438616 -0.279090 0.539294 0.060 Uiso 1 1 calc R U . . .
C316 C 0.4356(3) -0.2008(5) 0.6108(8) 0.047(2) Uani 1 1 d . . . . .
H31M H 0.455002 -0.208749 0.656486 0.057 Uiso 1 1 calc R U . . .
H31N H 0.436477 -0.158795 0.594316 0.057 Uiso 1 1 calc R U . . .
C317 C 0.3952(4) -0.1765(6) 0.7313(8) 0.061(3) Uani 1 1 d . . . . .
H31O H 0.393319 -0.135294 0.710424 0.074 Uiso 1 1 calc R U . . .
H31P H 0.415520 -0.179389 0.775912 0.074 Uiso 1 1 calc R U . . .
C318 C 0.3607(3) -0.1948(6) 0.7788(7) 0.057(3) Uani 1 1 d . . . . .
H31Q H 0.362326 -0.236867 0.795024 0.069 Uiso 1 1 calc R U . . .
H31R H 0.358105 -0.172593 0.837769 0.069 Uiso 1 1 calc R U . . .
C401 C 0.5780(4) 0.5680(6) 0.2389(8) 0.072(4) Uani 1 1 d . . . . .
H40A H 0.584196 0.589393 0.180973 0.086 Uiso 1 1 calc R U . . .
H40B H 0.551819 0.572829 0.249338 0.086 Uiso 1 1 calc R U . . .
C402 C 0.5854(5) 0.5054(7) 0.2240(8) 0.077(4) Uani 1 1 d . . . . .
H40C H 0.572447 0.491715 0.167677 0.093 Uiso 1 1 calc R U . . .
H40D H 0.611513 0.499731 0.213334 0.093 Uiso 1 1 calc R U . . .
C403 C 0.5834(4) 0.4137(6) 0.3003(8) 0.062(3) Uani 1 1 d . . . . .
H40E H 0.609525 0.409390 0.312368 0.075 Uiso 1 1 calc R U . . .
H40F H 0.578315 0.397733 0.237391 0.075 Uiso 1 1 calc R U . . .
C404 C 0.5625(3) 0.3796(5) 0.3726(8) 0.055(3) Uani 1 1 d . . . . .
H40G H 0.536357 0.384533 0.362346 0.066 Uiso 1 1 calc R U . . .
H40H H 0.568348 0.337391 0.367887 0.066 Uiso 1 1 calc R U . . .
C405 C 0.5502(3) 0.3747(5) 0.5325(7) 0.043(2) Uani 1 1 d . . . . .
H40I H 0.547576 0.332221 0.521056 0.051 Uiso 1 1 calc R U . . .
H40J H 0.525905 0.392578 0.532139 0.051 Uiso 1 1 calc R U . . .
C406 C 0.5676(3) 0.3847(5) 0.6237(7) 0.046(2) Uani 1 1 d . . . . .
H40K H 0.592429 0.369094 0.621110 0.056 Uiso 1 1 calc R U . . .
H40L H 0.554392 0.362305 0.672018 0.056 Uiso 1 1 calc R U . . .
C407 C 0.6360(3) 0.6000(7) 0.2961(10) 0.072(4) Uani 1 1 d . . . . .
H40M H 0.640149 0.634691 0.256006 0.086 Uiso 1 1 calc R U . . .
H40N H 0.643793 0.565005 0.260719 0.086 Uiso 1 1 calc R U . . .
C408 C 0.6584(3) 0.6054(5) 0.3820(12) 0.078(5) Uani 1 1 d . . . . .
H40O H 0.684104 0.608917 0.364586 0.093 Uiso 1 1 calc R U . . .
H40P H 0.651438 0.641034 0.416926 0.093 Uiso 1 1 calc R U . . .
C409 C 0.6792(3) 0.5516(6) 0.5138(12) 0.076(4) Uani 1 1 d . . . . .
H40Q H 0.676547 0.585969 0.555372 0.091 Uiso 1 1 calc R U . . .
H40R H 0.703796 0.552006 0.487354 0.091 Uiso 1 1 calc R U . . .
C410 C 0.6734(3) 0.4966(6) 0.5682(11) 0.071(4) Uani 1 1 d . . . . .
H41A H 0.673649 0.462419 0.525724 0.085 Uiso 1 1 calc R U . . .
H41B H 0.692822 0.491644 0.614843 0.085 Uiso 1 1 calc R U . . .
C411 C 0.6352(3) 0.4536(5) 0.6766(9) 0.061(3) Uani 1 1 d . . . . .
H41C H 0.653845 0.455645 0.726054 0.074 Uiso 1 1 calc R U . . .
H41D H 0.638228 0.416041 0.642914 0.074 Uiso 1 1 calc R U . . .
C412 C 0.5987(4) 0.4559(5) 0.7202(7) 0.056(3) Uani 1 1 d . . . . .
H41E H 0.597081 0.425410 0.769201 0.067 Uiso 1 1 calc R U . . .
H41F H 0.595513 0.494379 0.750879 0.067 Uiso 1 1 calc R U . . .
C413 C 0.5830(3) 0.6548(5) 0.3348(9) 0.063(3) Uani 1 1 d . . . . .
H41G H 0.580597 0.675675 0.274511 0.075 Uiso 1 1 calc R U . . .
H41H H 0.600732 0.676398 0.373238 0.075 Uiso 1 1 calc R U . . .
C414 C 0.5477(3) 0.6557(5) 0.3834(8) 0.051(3) Uani 1 1 d . . . . .
H41I H 0.537526 0.695718 0.381853 0.062 Uiso 1 1 calc R U . . .
H41J H 0.530683 0.629042 0.351453 0.062 Uiso 1 1 calc R U . . .
C415 C 0.5201(3) 0.6444(5) 0.5311(7) 0.045(2) Uani 1 1 d . . . . .
H41K H 0.500042 0.624266 0.498841 0.054 Uiso 1 1 calc R U . . .
H41L H 0.513988 0.686524 0.535753 0.054 Uiso 1 1 calc R U . . .
C416 C 0.5247(3) 0.6198(5) 0.6256(7) 0.051(3) Uani 1 1 d . . . . .
H41M H 0.545329 0.638762 0.657075 0.061 Uiso 1 1 calc R U . . .
H41N H 0.502814 0.627192 0.663347 0.061 Uiso 1 1 calc R U . . .
C417 C 0.5294(4) 0.5296(5) 0.7068(7) 0.061(3) Uani 1 1 d . . . . .
H41O H 0.505865 0.537316 0.736930 0.074 Uiso 1 1 calc R U . . .
H41P H 0.548622 0.544734 0.748002 0.074 Uiso 1 1 calc R U . . .
C418 C 0.5343(4) 0.4636(5) 0.6915(7) 0.055(3) Uani 1 1 d . . . . .
H41Q H 0.531013 0.443311 0.752127 0.066 Uiso 1 1 calc R U . . .
H41R H 0.515190 0.449554 0.648748 0.066 Uiso 1 1 calc R U . . .
Cl51 Cl 0.72756(10) 0.70551(16) 0.2322(2) 0.0671(9) Uani 1 1 d . . . . .
Cl52 Cl 0.65242(9) 0.76959(15) 0.2390(2) 0.0609(7) Uani 1 1 d . . . . .
C51 C 0.7122(3) 0.7359(4) 0.3340(7) 0.044(2) Uani 1 1 d . . . . .
C52 C 0.6798(3) 0.7637(4) 0.3372(7) 0.043(2) Uani 1 1 d . . . . .
C53 C 0.6666(4) 0.7861(6) 0.4225(8) 0.068(4) Uani 1 1 d . . . . .
H53 H 0.643511 0.803978 0.425974 0.082 Uiso 1 1 calc R U . . .
C54 C 0.6882(4) 0.7814(6) 0.5007(8) 0.075(4) Uani 1 1 d . . . . .
H54 H 0.679924 0.797693 0.557937 0.090 Uiso 1 1 calc R U . . .
C55 C 0.7210(4) 0.7543(6) 0.4994(10) 0.070(4) Uani 1 1 d . . . . .
H55 H 0.734804 0.750388 0.554848 0.084 Uiso 1 1 calc R U . . .
C56 C 0.7336(3) 0.7326(5) 0.4139(8) 0.053(3) Uani 1 1 d . . . . .
H56 H 0.756813 0.715454 0.410268 0.064 Uiso 1 1 calc R U . . .
Cl61 Cl 0.61828(11) 0.81580(16) 0.7251(4) 0.0945(14) Uani 1 1 d . . . . .
Cl62 Cl 0.69978(10) 0.79194(17) 0.7679(2) 0.0716(9) Uani 1 1 d . . . . .
C61 C 0.6340(4) 0.7458(6) 0.7366(10) 0.067(4) Uani 1 1 d . . . . .
C62 C 0.6705(3) 0.7341(5) 0.7523(7) 0.051(3) Uani 1 1 d . . . . .
C63 C 0.6816(3) 0.6765(5) 0.7601(7) 0.053(3) Uani 1 1 d . . . . .
H63 H 0.705970 0.668063 0.775146 0.063 Uiso 1 1 calc R U . . .
C64 C 0.6576(4) 0.6315(6) 0.7462(9) 0.071(4) Uani 1 1 d . . . . .
H64 H 0.665946 0.592193 0.747759 0.085 Uiso 1 1 calc R U . . .
C65 C 0.6239(4) 0.6420(6) 0.7309(10) 0.070(4) Uani 1 1 d . . . . .
H65 H 0.607630 0.610203 0.724045 0.084 Uiso 1 1 calc R U . . .
C66 C 0.6109(4) 0.6994(7) 0.7243(13) 0.087(5) Uani 1 1 d . . . . .
H66 H 0.586171 0.706240 0.711423 0.105 Uiso 1 1 calc R U . . .


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
I11 Fe11 2.5583(13) . ?
I12 Fe11 2.5631(12) . ?
I13 Fe12 2.5956(14) . ?
I14 Fe12 2.6022(13) . ?
I15 Fe13 2.5511(14) . ?
I16 Fe13 2.5580(13) . ?
Fe11 N101 2.048(6) . ?
Fe11 N102 2.077(6) . ?
Fe12 N103 2.070(6) . ?
Fe12 N104 2.088(6) . ?
Fe13 N105 2.092(6) . ?
Fe13 N106 2.068(6) . ?
K21 O201 2.837(7) . ?
K21 O202 2.957(7) . ?
K21 O203 2.815(7) . ?
K21 O204 2.859(7) . ?
K21 O205 2.872(7) . ?
K21 O206 2.819(6) . ?
K21 N112 3.153(9) . ?
K21 N201 2.971(8) . ?
K21 N202 3.035(8) . ?
K31 O301 2.855(7) . ?
K31 O302 2.863(7) . ?
K31 O303 2.885(7) . ?
K31 O304 2.923(7) . ?
K31 O305 2.807(7) . ?
K31 O306 2.809(7) . ?
K31 N110 3.053(7) . ?
K31 N301 2.962(8) . ?
K31 N302 2.975(8) . ?
K41 O401 2.847(7) . ?
K41 O402 2.818(7) . ?
K41 O403 2.789(7) . ?
K41 O404 2.854(7) . ?
K41 O405 2.872(7) . ?
K41 O406 2.854(7) . ?
K41 N108 2.897(8) . ?
K41 N401 2.963(9) . ?
K41 N402 3.009(8) . ?
O201 C202 1.433(11) . ?
O201 C203 1.429(12) . ?
O202 C204 1.430(13) . ?
O202 C205 1.394(13) . ?
O203 C208 1.405(12) . ?
O203 C209 1.400(13) . ?
O204 C210 1.430(12) . ?
O204 C211 1.400(13) . ?
O205 C214 1.398(12) . ?
O205 C215 1.414(11) . ?
O206 C216 1.408(11) . ?
O206 C217 1.447(12) . ?
O301 C302 1.420(12) . ?
O301 C303 1.419(12) . ?
O302 C304 1.414(14) . ?
O302 C305 1.404(13) . ?
O303 C308 1.410(14) . ?
O303 C309 1.406(14) . ?
O304 C310 1.424(14) . ?
O304 C311 1.424(13) . ?
O305 C314 1.412(13) . ?
O305 C315 1.418(12) . ?
O306 C316 1.418(13) . ?
O306 C317 1.445(13) . ?
O401 C402 1.418(15) . ?
O401 C403 1.372(14) . ?
O402 C404 1.390(12) . ?
O402 C405 1.441(11) . ?
O403 C408 1.437(14) . ?
O403 C409 1.430(16) . ?
O404 C410 1.413(16) . ?
O404 C411 1.413(13) . ?
O405 C414 1.434(13) . ?
O405 C415 1.437(12) . ?
O406 C416 1.442(12) . ?
O406 C417 1.418(12) . ?
N101 C101 1.358(9) . ?
N101 C112 1.392(9) . ?
N102 C102 1.345(9) . ?
N102 C107 1.379(9) . ?
N103 C103 1.369(9) . ?
N103 C108 1.358(10) . ?
N104 C104 1.355(9) . ?
N104 C109 1.366(9) . ?
N105 C105 1.336(9) . ?
N105 C110 1.383(9) . ?
N106 C106 1.344(9) . ?
N106 C111 1.387(9) . ?
C117 H117 0.9500 . ?
C117 C111 1.408(10) . ?
C117 C123 1.378(11) . ?
C118 H118 0.9500 . ?
C118 C112 1.395(10) . ?
C118 C124 1.382(11) . ?
C113 H113 0.9500 . ?
C113 C107 1.410(10) . ?
C113 C119 1.389(11) . ?
C114 H114 0.9500 . ?
C114 C108 1.394(10) . ?
C114 C120 1.406(11) . ?
C115 H115 0.9500 . ?
C115 C109 1.415(10) . ?
C115 C121 1.378(10) . ?
C116 H116 0.9500 . ?
C116 C110 1.384(10) . ?
C116 C122 1.385(10) . ?
N111 C129 1.137(11) . ?
N112 C130 1.167(11) . ?
N107 C125 1.140(11) . ?
N108 C126 1.160(11) . ?
N109 C127 1.134(12) . ?
N110 C128 1.146(11) . ?
N201 C201 1.456(13) . ?
N201 C207 1.470(13) . ?
N201 C213 1.438(13) . ?
N202 C206 1.452(14) . ?
N202 C212 1.488(15) . ?
N202 C218 1.465(13) . ?
N301 C301 1.466(14) . ?
N301 C307 1.481(14) . ?
N301 C313 1.464(15) . ?
N302 C306 1.467(16) . ?
N302 C312 1.480(14) . ?
N302 C318 1.471(14) . ?
N401 C401 1.457(17) . ?
N401 C407 1.483(15) . ?
N401 C413 1.482(16) . ?
N402 C406 1.487(13) . ?
N402 C412 1.471(14) . ?
N402 C418 1.459(14) . ?
C101 C102 1.436(10) . ?
C101 C106 1.390(10) . ?
C102 C103 1.407(10) . ?
C103 C104 1.413(10) . ?
C104 C105 1.419(10) . ?
C105 C106 1.438(10) . ?
C107 C108 1.433(10) . ?
C109 C110 1.436(10) . ?
C111 C112 1.402(10) . ?
C119 C120 1.395(11) . ?
C119 C125 1.427(12) . ?
C120 C126 1.440(12) . ?
C121 C122 1.423(11) . ?
C121 C127 1.439(11) . ?
C122 C128 1.438(11) . ?
C123 C124 1.421(11) . ?
C123 C129 1.445(11) . ?
C124 C130 1.413(11) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.496(15) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.474(16) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.474(15) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.514(16) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.505(15) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.505(17) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.503(14) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.514(14) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.507(15) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.484(16) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.497(17) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.513(19) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.475(18) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.488(18) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.483(17) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.496(18) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.502(16) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.511(17) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.47(2) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.511(18) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.475(15) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.49(2) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.49(2) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.497(18) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C413 C414 1.484(16) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C415 C416 1.474(15) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C417 C418 1.535(16) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
Cl51 C51 1.712(10) . ?
Cl52 C52 1.740(10) . ?
C51 C52 1.360(15) . ?
C51 C56 1.394(16) . ?
C52 C53 1.412(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.366(18) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(18) . ?
C56 H56 0.9500 . ?
Cl61 C61 1.711(14) . ?
Cl62 C62 1.727(13) . ?
C61 C62 1.401(18) . ?
C61 C66 1.38(2) . ?
C62 C63 1.383(17) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.30(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.40(2) . ?
C66 H66 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I11 Fe11 I12 117.56(4) . . ?
N101 Fe11 I11 111.34(19) . . ?
N101 Fe11 I12 111.86(19) . . ?
N101 Fe11 N102 79.7(2) . . ?
N102 Fe11 I11 116.16(19) . . ?
N102 Fe11 I12 114.1(2) . . ?
I13 Fe12 I14 117.79(4) . . ?
N103 Fe12 I13 111.53(19) . . ?
N103 Fe12 I14 111.25(19) . . ?
N103 Fe12 N104 81.1(2) . . ?
N104 Fe12 I13 111.95(19) . . ?
N104 Fe12 I14 117.45(19) . . ?
I15 Fe13 I16 120.41(5) . . ?
N105 Fe13 I15 112.99(19) . . ?
N105 Fe13 I16 113.19(18) . . ?
N106 Fe13 I15 107.81(19) . . ?
N106 Fe13 I16 115.40(19) . . ?
N106 Fe13 N105 80.1(2) . . ?
O201 K21 O202 58.6(2) . . ?
O201 K21 O204 110.1(2) . . ?
O201 K21 O205 100.3(2) . . ?
O201 K21 N112 142.7(2) . . ?
O201 K21 N201 61.0(2) . . ?
O201 K21 N202 115.7(2) . . ?
O202 K21 N112 158.2(2) . . ?
O202 K21 N201 119.0(2) . . ?
O202 K21 N202 57.7(2) . . ?
O203 K21 O201 88.6(2) . . ?
O203 K21 O202 123.5(2) . . ?
O203 K21 O204 59.1(2) . . ?
O203 K21 O205 106.0(2) . . ?
O203 K21 O206 132.1(2) . . ?
O203 K21 N112 64.7(2) . . ?
O203 K21 N201 61.5(2) . . ?
O203 K21 N202 119.6(2) . . ?
O204 K21 O202 88.6(2) . . ?
O204 K21 O205 144.9(2) . . ?
O204 K21 N112 79.1(2) . . ?
O204 K21 N201 120.1(2) . . ?
O204 K21 N202 60.7(2) . . ?
O205 K21 O202 123.0(2) . . ?
O205 K21 N112 66.0(2) . . ?
O205 K21 N201 60.8(2) . . ?
O205 K21 N202 120.7(2) . . ?
O206 K21 O201 136.6(2) . . ?
O206 K21 O202 98.6(2) . . ?
O206 K21 O204 105.2(2) . . ?
O206 K21 O205 59.09(19) . . ?
O206 K21 N112 67.9(2) . . ?
O206 K21 N201 119.5(2) . . ?
O206 K21 N202 62.4(2) . . ?
N201 K21 N112 82.8(2) . . ?
N201 K21 N202 176.7(2) . . ?
N202 K21 N112 100.5(2) . . ?
O301 K31 O302 58.4(2) . . ?
O301 K31 O303 95.4(2) . . ?
O301 K31 O304 115.1(2) . . ?
O301 K31 N110 75.7(2) . . ?
O301 K31 N301 62.1(2) . . ?
O301 K31 N302 117.3(2) . . ?
O302 K31 O303 131.0(2) . . ?
O302 K31 O304 94.2(2) . . ?
O302 K31 N110 62.8(2) . . ?
O302 K31 N301 120.1(2) . . ?
O302 K31 N302 59.8(2) . . ?
O303 K31 O304 57.7(2) . . ?
O303 K31 N110 156.3(2) . . ?
O303 K31 N301 60.5(2) . . ?
O303 K31 N302 117.4(2) . . ?
O304 K31 N110 146.0(2) . . ?
O304 K31 N301 117.4(2) . . ?
O304 K31 N302 60.2(2) . . ?
O305 K31 O301 105.4(2) . . ?
O305 K31 O302 130.4(2) . . ?
O305 K31 O303 94.4(2) . . ?
O305 K31 O304 131.6(2) . . ?
O305 K31 O306 60.9(2) . . ?
O305 K31 N110 67.8(2) . . ?
O305 K31 N301 60.5(2) . . ?
O305 K31 N302 121.8(2) . . ?
O306 K31 O301 147.6(2) . . ?
O306 K31 O302 106.0(2) . . ?
O306 K31 O303 114.0(2) . . ?
O306 K31 O304 93.0(2) . . ?
O306 K31 N110 71.9(2) . . ?
O306 K31 N301 120.2(2) . . ?
O306 K31 N302 61.8(2) . . ?
N301 K31 N110 96.3(2) . . ?
N301 K31 N302 177.3(3) . . ?
N302 K31 N110 85.9(2) . . ?
O401 K41 O404 127.5(2) . . ?
O401 K41 O405 107.5(2) . . ?
O401 K41 O406 130.9(2) . . ?
O401 K41 N108 66.5(2) . . ?
O401 K41 N401 60.9(3) . . ?
O401 K41 N402 119.1(2) . . ?
O402 K41 O401 58.9(2) . . ?
O402 K41 O404 91.0(2) . . ?
O402 K41 O405 147.53(19) . . ?
O402 K41 O406 105.3(2) . . ?
O402 K41 N108 76.9(2) . . ?
O402 K41 N401 119.1(3) . . ?
O402 K41 N402 60.8(2) . . ?
O403 K41 O401 90.5(2) . . ?
O403 K41 O402 111.9(2) . . ?
O403 K41 O404 60.0(2) . . ?
O403 K41 O405 96.6(2) . . ?
O403 K41 O406 135.2(2) . . ?
O403 K41 N108 147.3(2) . . ?
O403 K41 N401 60.2(3) . . ?
O403 K41 N402 119.5(2) . . ?
O404 K41 O405 117.5(2) . . ?
O404 K41 O406 96.2(2) . . ?
O404 K41 N108 152.6(2) . . ?
O404 K41 N401 119.5(3) . . ?
O404 K41 N402 60.3(2) . . ?
O405 K41 N108 70.7(2) . . ?
O405 K41 N401 61.9(2) . . ?
O405 K41 N402 118.4(2) . . ?
O406 K41 O405 59.16(19) . . ?
O406 K41 N108 64.5(2) . . ?
O406 K41 N401 120.1(2) . . ?
O406 K41 N402 60.1(2) . . ?
N108 K41 N401 87.7(3) . . ?
N108 K41 N402 92.6(2) . . ?
N401 K41 N402 179.7(3) . . ?
C202 O201 K21 112.9(5) . . ?
C203 O201 K21 117.2(6) . . ?
C203 O201 C202 111.0(8) . . ?
C204 O202 K21 111.4(6) . . ?
C205 O202 K21 118.0(6) . . ?
C205 O202 C204 112.4(8) . . ?
C208 O203 K21 119.5(6) . . ?
C209 O203 K21 117.3(6) . . ?
C209 O203 C208 113.1(8) . . ?
C210 O204 K21 114.9(5) . . ?
C211 O204 K21 110.5(6) . . ?
C211 O204 C210 112.2(8) . . ?
C214 O205 K21 113.6(5) . . ?
C214 O205 C215 112.0(7) . . ?
C215 O205 K21 114.7(5) . . ?
C216 O206 K21 116.0(5) . . ?
C216 O206 C217 110.9(7) . . ?
C217 O206 K21 113.2(5) . . ?
C302 O301 K31 111.7(6) . . ?
C302 O301 C303 111.5(8) . . ?
C303 O301 K31 116.9(6) . . ?
C304 O302 K31 116.6(6) . . ?
C305 O302 K31 120.5(7) . . ?
C305 O302 C304 112.5(9) . . ?
C308 O303 K31 116.0(7) . . ?
C309 O303 K31 117.7(6) . . ?
C309 O303 C308 113.7(9) . . ?
C310 O304 K31 112.5(7) . . ?
C311 O304 K31 115.1(6) . . ?
C311 O304 C310 112.7(9) . . ?
C314 O305 K31 120.0(7) . . ?
C314 O305 C315 112.7(8) . . ?
C315 O305 K31 114.5(6) . . ?
C316 O306 K31 113.0(6) . . ?
C316 O306 C317 110.5(8) . . ?
C317 O306 K31 112.7(6) . . ?
C402 O401 K41 118.1(8) . . ?
C403 O401 K41 112.4(6) . . ?
C403 O401 C402 115.8(9) . . ?
C404 O402 K41 119.0(6) . . ?
C404 O402 C405 111.1(8) . . ?
C405 O402 K41 113.7(5) . . ?
C408 O403 K41 118.0(6) . . ?
C409 O403 K41 116.8(7) . . ?
C409 O403 C408 112.1(10) . . ?
C410 O404 K41 111.4(7) . . ?
C411 O404 K41 117.2(6) . . ?
C411 O404 C410 110.4(9) . . ?
C414 O405 K41 110.1(6) . . ?
C414 O405 C415 110.8(7) . . ?
C415 O405 K41 114.9(5) . . ?
C416 O406 K41 116.1(6) . . ?
C417 O406 K41 120.0(6) . . ?
C417 O406 C416 112.1(8) . . ?
C101 N101 Fe11 113.9(5) . . ?
C101 N101 C112 114.9(6) . . ?
C112 N101 Fe11 131.2(5) . . ?
C102 N102 Fe11 113.3(5) . . ?
C102 N102 C107 115.6(6) . . ?
C107 N102 Fe11 131.1(5) . . ?
C103 N103 Fe12 111.2(5) . . ?
C108 N103 Fe12 132.4(5) . . ?
C108 N103 C103 116.4(6) . . ?
C104 N104 Fe12 111.0(5) . . ?
C104 N104 C109 116.6(6) . . ?
C109 N104 Fe12 132.4(5) . . ?
C105 N105 Fe13 112.1(5) . . ?
C105 N105 C110 116.9(6) . . ?
C110 N105 Fe13 130.8(5) . . ?
C106 N106 Fe13 112.6(5) . . ?
C106 N106 C111 115.6(6) . . ?
C111 N106 Fe13 131.6(5) . . ?
C111 C117 H117 119.9 . . ?
C123 C117 H117 119.9 . . ?
C123 C117 C111 120.3(7) . . ?
C112 C118 H118 119.9 . . ?
C124 C118 H118 119.9 . . ?
C124 C118 C112 120.2(7) . . ?
C107 C113 H113 119.9 . . ?
C119 C113 H113 119.9 . . ?
C119 C113 C107 120.2(7) . . ?
C108 C114 H114 119.6 . . ?
C108 C114 C120 120.7(7) . . ?
C120 C114 H114 119.6 . . ?
C109 C115 H115 119.5 . . ?
C121 C115 H115 119.5 . . ?
C121 C115 C109 120.9(7) . . ?
C110 C116 H116 119.2 . . ?
C110 C116 C122 121.6(7) . . ?
C122 C116 H116 119.2 . . ?
C130 N112 K21 160.1(7) . . ?
C126 N108 K41 140.9(7) . . ?
C128 N110 K31 160.8(7) . . ?
C201 N201 K21 110.5(6) . . ?
C201 N201 C207 111.0(8) . . ?
C207 N201 K21 105.5(6) . . ?
C213 N201 K21 109.2(6) . . ?
C213 N201 C201 110.4(8) . . ?
C213 N201 C207 110.1(9) . . ?
C206 N202 K21 111.3(6) . . ?
C206 N202 C212 111.9(9) . . ?
C206 N202 C218 110.2(9) . . ?
C212 N202 K21 108.4(6) . . ?
C218 N202 K21 104.7(6) . . ?
C218 N202 C212 110.1(9) . . ?
C301 N301 K31 107.4(6) . . ?
C301 N301 C307 109.6(9) . . ?
C301 N301 C313 110.8(9) . . ?
C307 N301 K31 109.3(6) . . ?
C313 N301 K31 108.1(7) . . ?
C313 N301 C307 111.5(9) . . ?
C306 N302 K31 109.0(6) . . ?
C306 N302 C312 109.6(9) . . ?
C312 N302 K31 110.3(6) . . ?
C318 N302 K31 109.6(6) . . ?
C318 N302 C306 108.6(9) . . ?
C318 N302 C312 109.7(9) . . ?
C401 N401 K41 106.7(7) . . ?
C401 N401 C407 110.8(11) . . ?
C401 N401 C413 110.8(10) . . ?
C407 N401 K41 111.9(7) . . ?
C413 N401 K41 108.5(6) . . ?
C413 N401 C407 108.1(10) . . ?
C406 N402 K41 108.9(6) . . ?
C412 N402 K41 108.8(7) . . ?
C412 N402 C406 110.1(8) . . ?
C418 N402 K41 108.1(6) . . ?
C418 N402 C406 108.5(9) . . ?
C418 N402 C412 112.3(9) . . ?
N101 C101 C102 116.4(6) . . ?
N101 C101 C106 123.4(6) . . ?
C106 C101 C102 120.2(6) . . ?
N102 C102 C101 116.7(6) . . ?
N102 C102 C103 123.4(6) . . ?
C103 C102 C101 119.9(6) . . ?
N103 C103 C102 121.4(6) . . ?
N103 C103 C104 118.1(6) . . ?
C104 C103 C102 120.4(6) . . ?
N104 C104 C103 118.4(6) . . ?
N104 C104 C105 121.9(6) . . ?
C103 C104 C105 119.7(7) . . ?
N105 C105 C104 122.5(6) . . ?
N105 C105 C106 117.5(6) . . ?
C104 C105 C106 120.0(6) . . ?
N106 C106 C101 122.6(6) . . ?
N106 C106 C105 117.5(6) . . ?
C101 C106 C105 119.9(6) . . ?
N102 C107 C113 118.7(7) . . ?
N102 C107 C108 121.4(6) . . ?
C113 C107 C108 119.8(7) . . ?
N103 C108 C114 119.8(7) . . ?
N103 C108 C107 121.5(7) . . ?
C114 C108 C107 118.7(7) . . ?
N104 C109 C115 120.3(6) . . ?
N104 C109 C110 121.5(6) . . ?
C115 C109 C110 118.1(6) . . ?
N105 C110 C109 120.5(6) . . ?
C116 C110 N105 119.6(7) . . ?
C116 C110 C109 119.9(7) . . ?
N106 C111 C117 119.5(7) . . ?
N106 C111 C112 122.0(6) . . ?
C112 C111 C117 118.5(7) . . ?
N101 C112 C118 117.4(7) . . ?
N101 C112 C111 121.4(7) . . ?
C118 C112 C111 121.2(7) . . ?
C113 C119 C120 120.2(7) . . ?
C113 C119 C125 120.1(7) . . ?
C120 C119 C125 119.6(7) . . ?
C114 C120 C126 118.9(7) . . ?
C119 C120 C114 120.3(7) . . ?
C119 C120 C126 120.7(7) . . ?
C115 C121 C122 120.5(7) . . ?
C115 C121 C127 120.4(7) . . ?
C122 C121 C127 119.2(7) . . ?
C116 C122 C121 119.0(6) . . ?
C116 C122 C128 121.6(7) . . ?
C121 C122 C128 119.5(7) . . ?
C117 C123 C124 120.8(7) . . ?
C117 C123 C129 121.1(7) . . ?
C124 C123 C129 118.0(7) . . ?
C118 C124 C123 119.0(7) . . ?
C118 C124 C130 119.5(7) . . ?
C130 C124 C123 121.5(7) . . ?
N107 C125 C119 179.4(11) . . ?
N108 C126 C120 174.7(9) . . ?
N109 C127 C121 178.7(9) . . ?
N110 C128 C122 177.4(9) . . ?
N111 C129 C123 178.5(10) . . ?
N112 C130 C124 176.8(9) . . ?
N201 C201 H20A 108.7 . . ?
N201 C201 H20B 108.7 . . ?
N201 C201 C202 114.1(8) . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.7 . . ?
C202 C201 H20B 108.7 . . ?
O201 C202 C201 109.7(8) . . ?
O201 C202 H20C 109.7 . . ?
O201 C202 H20D 109.7 . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
O201 C203 H20E 109.8 . . ?
O201 C203 H20F 109.8 . . ?
O201 C203 C204 109.4(8) . . ?
H20E C203 H20F 108.2 . . ?
C204 C203 H20E 109.8 . . ?
C204 C203 H20F 109.8 . . ?
O202 C204 C203 108.6(9) . . ?
O202 C204 H20G 110.0 . . ?
O202 C204 H20H 110.0 . . ?
C203 C204 H20G 110.0 . . ?
C203 C204 H20H 110.0 . . ?
H20G C204 H20H 108.3 . . ?
O202 C205 H20I 109.8 . . ?
O202 C205 H20J 109.8 . . ?
O202 C205 C206 109.4(9) . . ?
H20I C205 H20J 108.2 . . ?
C206 C205 H20I 109.8 . . ?
C206 C205 H20J 109.8 . . ?
N202 C206 C205 114.2(9) . . ?
N202 C206 H20K 108.7 . . ?
N202 C206 H20L 108.7 . . ?
C205 C206 H20K 108.7 . . ?
C205 C206 H20L 108.7 . . ?
H20K C206 H20L 107.6 . . ?
N201 C207 H20M 108.4 . . ?
N201 C207 H20N 108.4 . . ?
N201 C207 C208 115.7(9) . . ?
H20M C207 H20N 107.4 . . ?
C208 C207 H20M 108.4 . . ?
C208 C207 H20N 108.4 . . ?
O203 C208 C207 109.4(8) . . ?
O203 C208 H20O 109.8 . . ?
O203 C208 H20P 109.8 . . ?
C207 C208 H20O 109.8 . . ?
C207 C208 H20P 109.8 . . ?
H20O C208 H20P 108.2 . . ?
O203 C209 H20Q 110.2 . . ?
O203 C209 H20R 110.2 . . ?
O203 C209 C210 107.7(8) . . ?
H20Q C209 H20R 108.5 . . ?
C210 C209 H20Q 110.2 . . ?
C210 C209 H20R 110.2 . . ?
O204 C210 C209 109.9(8) . . ?
O204 C210 H21A 109.7 . . ?
O204 C210 H21B 109.7 . . ?
C209 C210 H21A 109.7 . . ?
C209 C210 H21B 109.7 . . ?
H21A C210 H21B 108.2 . . ?
O204 C211 H21C 109.9 . . ?
O204 C211 H21D 109.9 . . ?
O204 C211 C212 109.1(9) . . ?
H21C C211 H21D 108.3 . . ?
C212 C211 H21C 109.9 . . ?
C212 C211 H21D 109.9 . . ?
N202 C212 C211 114.7(8) . . ?
N202 C212 H21E 108.6 . . ?
N202 C212 H21F 108.6 . . ?
C211 C212 H21E 108.6 . . ?
C211 C212 H21F 108.6 . . ?
H21E C212 H21F 107.6 . . ?
N201 C213 H21G 108.2 . . ?
N201 C213 H21H 108.2 . . ?
N201 C213 C214 116.5(9) . . ?
H21G C213 H21H 107.3 . . ?
C214 C213 H21G 108.2 . . ?
C214 C213 H21H 108.2 . . ?
O205 C214 C213 108.6(8) . . ?
O205 C214 H21I 110.0 . . ?
O205 C214 H21J 110.0 . . ?
C213 C214 H21I 110.0 . . ?
C213 C214 H21J 110.0 . . ?
H21I C214 H21J 108.3 . . ?
O205 C215 H21K 110.2 . . ?
O205 C215 H21L 110.2 . . ?
O205 C215 C216 107.6(7) . . ?
H21K C215 H21L 108.5 . . ?
C216 C215 H21K 110.2 . . ?
C216 C215 H21L 110.2 . . ?
O206 C216 C215 108.7(7) . . ?
O206 C216 H21M 109.9 . . ?
O206 C216 H21N 109.9 . . ?
C215 C216 H21M 109.9 . . ?
C215 C216 H21N 109.9 . . ?
H21M C216 H21N 108.3 . . ?
O206 C217 H21O 110.0 . . ?
O206 C217 H21P 110.0 . . ?
O206 C217 C218 108.4(8) . . ?
H21O C217 H21P 108.4 . . ?
C218 C217 H21O 110.0 . . ?
C218 C217 H21P 110.0 . . ?
N202 C218 C217 115.1(9) . . ?
N202 C218 H21Q 108.5 . . ?
N202 C218 H21R 108.5 . . ?
C217 C218 H21Q 108.5 . . ?
C217 C218 H21R 108.5 . . ?
H21Q C218 H21R 107.5 . . ?
N301 C301 H30A 108.4 . . ?
N301 C301 H30B 108.4 . . ?
N301 C301 C302 115.7(9) . . ?
H30A C301 H30B 107.4 . . ?
C302 C301 H30A 108.4 . . ?
C302 C301 H30B 108.4 . . ?
O301 C302 C301 109.5(9) . . ?
O301 C302 H30C 109.8 . . ?
O301 C302 H30D 109.8 . . ?
C301 C302 H30C 109.8 . . ?
C301 C302 H30D 109.8 . . ?
H30C C302 H30D 108.2 . . ?
O301 C303 H30E 110.0 . . ?
O301 C303 H30F 110.0 . . ?
O301 C303 C304 108.4(9) . . ?
H30E C303 H30F 108.4 . . ?
C304 C303 H30E 110.0 . . ?
C304 C303 H30F 110.0 . . ?
O302 C304 C303 109.9(8) . . ?
O302 C304 H30G 109.7 . . ?
O302 C304 H30H 109.7 . . ?
C303 C304 H30G 109.7 . . ?
C303 C304 H30H 109.7 . . ?
H30G C304 H30H 108.2 . . ?
O302 C305 H30I 109.9 . . ?
O302 C305 H30J 109.9 . . ?
O302 C305 C306 109.0(9) . . ?
H30I C305 H30J 108.3 . . ?
C306 C305 H30I 109.9 . . ?
C306 C305 H30J 109.9 . . ?
N302 C306 C305 114.5(10) . . ?
N302 C306 H30K 108.6 . . ?
N302 C306 H30L 108.6 . . ?
C305 C306 H30K 108.6 . . ?
C305 C306 H30L 108.6 . . ?
H30K C306 H30L 107.6 . . ?
N301 C307 H30M 108.4 . . ?
N301 C307 H30N 108.4 . . ?
H30M C307 H30N 107.5 . . ?
C308 C307 N301 115.4(10) . . ?
C308 C307 H30M 108.4 . . ?
C308 C307 H30N 108.4 . . ?
O303 C308 C307 109.4(10) . . ?
O303 C308 H30O 109.8 . . ?
O303 C308 H30P 109.8 . . ?
C307 C308 H30O 109.8 . . ?
C307 C308 H30P 109.8 . . ?
H30O C308 H30P 108.3 . . ?
O303 C309 H30Q 110.0 . . ?
O303 C309 H30R 110.0 . . ?
O303 C309 C310 108.4(10) . . ?
H30Q C309 H30R 108.4 . . ?
C310 C309 H30Q 110.0 . . ?
C310 C309 H30R 110.0 . . ?
O304 C310 C309 107.8(10) . . ?
O304 C310 H31A 110.1 . . ?
O304 C310 H31B 110.1 . . ?
C309 C310 H31A 110.1 . . ?
C309 C310 H31B 110.1 . . ?
H31A C310 H31B 108.5 . . ?
O304 C311 H31C 109.6 . . ?
O304 C311 H31D 109.6 . . ?
O304 C311 C312 110.5(9) . . ?
H31C C311 H31D 108.1 . . ?
C312 C311 H31C 109.6 . . ?
C312 C311 H31D 109.6 . . ?
N302 C312 C311 113.6(10) . . ?
N302 C312 H31E 108.8 . . ?
N302 C312 H31F 108.8 . . ?
C311 C312 H31E 108.8 . . ?
C311 C312 H31F 108.8 . . ?
H31E C312 H31F 107.7 . . ?
N301 C313 H31G 108.7 . . ?
N301 C313 H31H 108.7 . . ?
N301 C313 C314 114.1(9) . . ?
H31G C313 H31H 107.6 . . ?
C314 C313 H31G 108.7 . . ?
C314 C313 H31H 108.7 . . ?
O305 C314 C313 109.4(9) . . ?
O305 C314 H31I 109.8 . . ?
O305 C314 H31J 109.8 . . ?
C313 C314 H31I 109.8 . . ?
C313 C314 H31J 109.8 . . ?
H31I C314 H31J 108.2 . . ?
O305 C315 H31K 110.1 . . ?
O305 C315 H31L 110.1 . . ?
O305 C315 C316 108.1(8) . . ?
H31K C315 H31L 108.4 . . ?
C316 C315 H31K 110.1 . . ?
C316 C315 H31L 110.1 . . ?
O306 C316 C315 110.8(8) . . ?
O306 C316 H31M 109.5 . . ?
O306 C316 H31N 109.5 . . ?
C315 C316 H31M 109.5 . . ?
C315 C316 H31N 109.5 . . ?
H31M C316 H31N 108.1 . . ?
O306 C317 H31O 109.8 . . ?
O306 C317 H31P 109.8 . . ?
O306 C317 C318 109.4(9) . . ?
H31O C317 H31P 108.2 . . ?
C318 C317 H31O 109.8 . . ?
C318 C317 H31P 109.8 . . ?
N302 C318 C317 113.6(9) . . ?
N302 C318 H31Q 108.8 . . ?
N302 C318 H31R 108.8 . . ?
C317 C318 H31Q 108.8 . . ?
C317 C318 H31R 108.8 . . ?
H31Q C318 H31R 107.7 . . ?
N401 C401 H40A 108.4 . . ?
N401 C401 H40B 108.4 . . ?
N401 C401 C402 115.7(11) . . ?
H40A C401 H40B 107.4 . . ?
C402 C401 H40A 108.4 . . ?
C402 C401 H40B 108.4 . . ?
O401 C402 C401 110.8(11) . . ?
O401 C402 H40C 109.5 . . ?
O401 C402 H40D 109.5 . . ?
C401 C402 H40C 109.5 . . ?
C401 C402 H40D 109.5 . . ?
H40C C402 H40D 108.1 . . ?
O401 C403 H40E 109.4 . . ?
O401 C403 H40F 109.4 . . ?
O401 C403 C404 111.1(10) . . ?
H40E C403 H40F 108.0 . . ?
C404 C403 H40E 109.4 . . ?
C404 C403 H40F 109.4 . . ?
O402 C404 C403 107.9(9) . . ?
O402 C404 H40G 110.1 . . ?
O402 C404 H40H 110.1 . . ?
C403 C404 H40G 110.1 . . ?
C403 C404 H40H 110.1 . . ?
H40G C404 H40H 108.4 . . ?
O402 C405 H40I 109.9 . . ?
O402 C405 H40J 109.9 . . ?
O402 C405 C406 108.8(8) . . ?
H40I C405 H40J 108.3 . . ?
C406 C405 H40I 109.9 . . ?
C406 C405 H40J 109.9 . . ?
N402 C406 H40K 108.6 . . ?
N402 C406 H40L 108.6 . . ?
C405 C406 N402 114.5(9) . . ?
C405 C406 H40K 108.6 . . ?
C405 C406 H40L 108.6 . . ?
H40K C406 H40L 107.6 . . ?
N401 C407 H40M 109.0 . . ?
N401 C407 H40N 109.0 . . ?
N401 C407 C408 112.9(10) . . ?
H40M C407 H40N 107.8 . . ?
C408 C407 H40M 109.0 . . ?
C408 C407 H40N 109.0 . . ?
O403 C408 C407 109.6(11) . . ?
O403 C408 H40O 109.8 . . ?
O403 C408 H40P 109.8 . . ?
C407 C408 H40O 109.8 . . ?
C407 C408 H40P 109.8 . . ?
H40O C408 H40P 108.2 . . ?
O403 C409 H40Q 109.8 . . ?
O403 C409 H40R 109.8 . . ?
O403 C409 C410 109.2(10) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 109.8 . . ?
C410 C409 H40R 109.8 . . ?
O404 C410 C409 108.2(10) . . ?
O404 C410 H41A 110.1 . . ?
O404 C410 H41B 110.1 . . ?
C409 C410 H41A 110.1 . . ?
C409 C410 H41B 110.1 . . ?
H41A C410 H41B 108.4 . . ?
O404 C411 H41C 109.6 . . ?
O404 C411 H41D 109.6 . . ?
O404 C411 C412 110.2(9) . . ?
H41C C411 H41D 108.1 . . ?
C412 C411 H41C 109.6 . . ?
C412 C411 H41D 109.6 . . ?
N402 C412 C411 113.5(9) . . ?
N402 C412 H41E 108.9 . . ?
N402 C412 H41F 108.9 . . ?
C411 C412 H41E 108.9 . . ?
C411 C412 H41F 108.9 . . ?
H41E C412 H41F 107.7 . . ?
N401 C413 H41G 108.8 . . ?
N401 C413 H41H 108.8 . . ?
N401 C413 C414 114.0(9) . . ?
H41G C413 H41H 107.7 . . ?
C414 C413 H41G 108.8 . . ?
C414 C413 H41H 108.8 . . ?
O405 C414 C413 109.0(9) . . ?
O405 C414 H41I 109.9 . . ?
O405 C414 H41J 109.9 . . ?
C413 C414 H41I 109.9 . . ?
C413 C414 H41J 109.9 . . ?
H41I C414 H41J 108.3 . . ?
O405 C415 H41K 109.7 . . ?
O405 C415 H41L 109.7 . . ?
O405 C415 C416 109.9(9) . . ?
H41K C415 H41L 108.2 . . ?
C416 C415 H41K 109.7 . . ?
C416 C415 H41L 109.7 . . ?
O406 C416 C415 109.3(8) . . ?
O406 C416 H41M 109.8 . . ?
O406 C416 H41N 109.8 . . ?
C415 C416 H41M 109.8 . . ?
C415 C416 H41N 109.8 . . ?
H41M C416 H41N 108.3 . . ?
O406 C417 H41O 110.0 . . ?
O406 C417 H41P 110.0 . . ?
O406 C417 C418 108.3(8) . . ?
H41O C417 H41P 108.4 . . ?
C418 C417 H41O 110.0 . . ?
C418 C417 H41P 110.0 . . ?
N402 C418 C417 114.4(10) . . ?
N402 C418 H41Q 108.7 . . ?
N402 C418 H41R 108.7 . . ?
C417 C418 H41Q 108.7 . . ?
C417 C418 H41R 108.7 . . ?
H41Q C418 H41R 107.6 . . ?
C52 C51 Cl51 120.9(8) . . ?
C52 C51 C56 120.2(9) . . ?
C56 C51 Cl51 118.9(9) . . ?
C51 C52 Cl52 121.8(8) . . ?
C51 C52 C53 120.4(10) . . ?
C53 C52 Cl52 117.7(9) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 C52 117.9(12) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.9(12) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 H55 120.9 . . ?
C54 C55 C56 118.1(12) . . ?
C56 C55 H55 120.9 . . ?
C51 C56 C55 120.3(11) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 Cl61 121.6(11) . . ?
C66 C61 Cl61 119.8(12) . . ?
C66 C61 C62 118.5(13) . . ?
C61 C62 Cl62 119.0(10) . . ?
C63 C62 Cl62 121.9(10) . . ?
C63 C62 C61 119.0(12) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(11) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(12) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.2(14) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C65 119.9(13) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?

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
Fe11 N101 C101 C102 0.0(9) . . . . ?
Fe11 N101 C101 C106 178.4(6) . . . . ?
Fe11 N101 C112 C118 0.5(11) . . . . ?
Fe11 N101 C112 C111 179.5(6) . . . . ?
Fe11 N102 C102 C101 1.8(9) . . . . ?
Fe11 N102 C102 C103 -178.9(6) . . . . ?
Fe11 N102 C107 C113 1.4(11) . . . . ?
Fe11 N102 C107 C108 -178.7(6) . . . . ?
Fe12 N103 C103 C102 175.4(6) . . . . ?
Fe12 N103 C103 C104 -5.0(9) . . . . ?
Fe12 N103 C108 C114 6.9(12) . . . . ?
Fe12 N103 C108 C107 -172.7(6) . . . . ?
Fe12 N104 C104 C103 -0.4(9) . . . . ?
Fe12 N104 C104 C105 -178.4(6) . . . . ?
Fe12 N104 C109 C115 2.0(12) . . . . ?
Fe12 N104 C109 C110 178.8(5) . . . . ?
Fe13 N105 C105 C104 177.6(6) . . . . ?
Fe13 N105 C105 C106 -1.5(9) . . . . ?
Fe13 N105 C110 C116 3.9(11) . . . . ?
Fe13 N105 C110 C109 -176.1(5) . . . . ?
Fe13 N106 C106 C101 -176.1(6) . . . . ?
Fe13 N106 C106 C105 4.7(9) . . . . ?
Fe13 N106 C111 C117 -6.6(11) . . . . ?
Fe13 N106 C111 C112 172.9(6) . . . . ?
K21 O201 C202 C201 56.3(9) . . . . ?
K21 O201 C203 C204 -47.3(11) . . . . ?
K21 O202 C204 C203 -53.1(10) . . . . ?
K21 O202 C205 C206 47.2(12) . . . . ?
K21 O203 C208 C207 37.1(10) . . . . ?
K21 O203 C209 C210 -50.5(9) . . . . ?
K21 O204 C210 C209 -45.7(10) . . . . ?
K21 O204 C211 C212 64.5(9) . . . . ?
K21 O205 C214 C213 53.8(10) . . . . ?
K21 O205 C215 C216 -49.1(8) . . . . ?
K21 O206 C216 C215 -50.5(8) . . . . ?
K21 O206 C217 C218 54.2(9) . . . . ?
K21 N201 C201 C202 38.0(10) . . . . ?
K21 N201 C207 C208 52.2(10) . . . . ?
K21 N201 C213 C214 40.0(11) . . . . ?
K21 N202 C206 C205 46.7(12) . . . . ?
K21 N202 C212 C211 31.8(11) . . . . ?
K21 N202 C218 C217 46.6(10) . . . . ?
K31 O301 C302 C301 54.7(10) . . . . ?
K31 O301 C303 C304 -48.3(10) . . . . ?
K31 O302 C304 C303 -46.3(11) . . . . ?
K31 O302 C305 C306 38.8(13) . . . . ?
K31 O303 C308 C307 48.2(11) . . . . ?
K31 O303 C309 C310 -44.7(12) . . . . ?
K31 O304 C310 C309 -56.7(14) . . . . ?
K31 O304 C311 C312 47.4(12) . . . . ?
K31 O305 C314 C313 39.9(11) . . . . ?
K31 O305 C315 C316 -48.2(10) . . . . ?
K31 O306 C316 C315 -49.1(9) . . . . ?
K31 O306 C317 C318 57.5(11) . . . . ?
K31 N301 C301 C302 42.3(12) . . . . ?
K31 N301 C307 C308 45.0(12) . . . . ?
K31 N301 C313 C314 50.1(11) . . . . ?
K31 N302 C306 C305 50.3(11) . . . . ?
K31 N302 C312 C311 47.0(11) . . . . ?
K31 N302 C318 C317 37.9(11) . . . . ?
K41 O401 C402 C401 -36.0(16) . . . . ?
K41 O401 C403 C404 54.9(11) . . . . ?
K41 O402 C404 C403 38.6(11) . . . . ?
K41 O402 C405 C406 -58.8(9) . . . . ?
K41 O403 C408 C407 -51.4(12) . . . . ?
K41 O403 C409 C410 42.0(13) . . . . ?
K41 O404 C410 C409 56.3(12) . . . . ?
K41 O404 C411 C412 -47.5(11) . . . . ?
K41 O405 C414 C413 -58.9(10) . . . . ?
K41 O405 C415 C416 48.6(9) . . . . ?
K41 O406 C416 C415 47.1(10) . . . . ?
K41 O406 C417 C418 -41.5(13) . . . . ?
K41 N401 C401 C402 -52.6(13) . . . . ?
K41 N401 C407 C408 -38.9(14) . . . . ?
K41 N401 C413 C414 -41.1(12) . . . . ?
K41 N402 C406 C405 -37.3(10) . . . . ?
K41 N402 C412 C411 -46.4(10) . . . . ?
K41 N402 C418 C417 -50.5(11) . . . . ?
O201 C203 C204 O202 67.7(12) . . . . ?
O202 C205 C206 N202 -64.2(14) . . . . ?
O203 C209 C210 O204 63.4(11) . . . . ?
O204 C211 C212 N202 -67.5(12) . . . . ?
O205 C215 C216 O206 66.2(9) . . . . ?
O206 C217 C218 N202 -72.4(11) . . . . ?
O301 C303 C304 O302 62.0(12) . . . . ?
O302 C305 C306 N302 -61.1(13) . . . . ?
O303 C309 C310 O304 67.6(15) . . . . ?
O304 C311 C312 N302 -65.7(13) . . . . ?
O305 C315 C316 O306 66.0(11) . . . . ?
O306 C317 C318 N302 -66.2(13) . . . . ?
O401 C403 C404 O402 -62.8(13) . . . . ?
O402 C405 C406 N402 66.1(11) . . . . ?
O403 C409 C410 O404 -66.3(15) . . . . ?
O404 C411 C412 N402 65.1(12) . . . . ?
O405 C415 C416 O406 -63.5(11) . . . . ?
O406 C417 C418 N402 63.5(14) . . . . ?
N101 C101 C102 N102 -1.2(10) . . . . ?
N101 C101 C102 C103 179.5(7) . . . . ?
N101 C101 C106 N106 2.6(12) . . . . ?
N101 C101 C106 C105 -178.2(7) . . . . ?
N102 C102 C103 N103 -1.4(12) . . . . ?
N102 C102 C103 C104 179.0(7) . . . . ?
N102 C107 C108 N103 -2.8(12) . . . . ?
N102 C107 C108 C114 177.6(7) . . . . ?
N103 C103 C104 N104 3.7(11) . . . . ?
N103 C103 C104 C105 -178.2(7) . . . . ?
N104 C104 C105 N105 -1.3(12) . . . . ?
N104 C104 C105 C106 177.7(7) . . . . ?
N104 C109 C110 N105 -0.1(11) . . . . ?
N104 C109 C110 C116 179.9(8) . . . . ?
N105 C105 C106 N106 -2.2(11) . . . . ?
N105 C105 C106 C101 178.6(7) . . . . ?
N106 C111 C112 N101 1.6(12) . . . . ?
N106 C111 C112 C118 -179.4(7) . . . . ?
C117 C111 C112 N101 -178.8(7) . . . . ?
C117 C111 C112 C118 0.2(11) . . . . ?
C117 C123 C124 C118 2.8(12) . . . . ?
C117 C123 C124 C130 -178.3(8) . . . . ?
C113 C107 C108 N103 177.1(7) . . . . ?
C113 C107 C108 C114 -2.5(11) . . . . ?
C113 C119 C120 C114 -2.9(11) . . . . ?
C113 C119 C120 C126 177.5(7) . . . . ?
C115 C109 C110 N105 176.8(7) . . . . ?
C115 C109 C110 C116 -3.2(11) . . . . ?
C115 C121 C122 C116 -1.0(11) . . . . ?
C115 C121 C122 C128 -180.0(7) . . . . ?
N201 C201 C202 O201 -65.5(11) . . . . ?
N201 C207 C208 O203 -63.1(12) . . . . ?
N201 C213 C214 O205 -66.1(12) . . . . ?
N301 C301 C302 O301 -69.4(14) . . . . ?
N301 C307 C308 O303 -64.7(14) . . . . ?
N301 C313 C314 O305 -61.9(13) . . . . ?
N401 C401 C402 O401 62.6(17) . . . . ?
N401 C407 C408 O403 60.0(15) . . . . ?
N401 C413 C414 O405 71.1(14) . . . . ?
C101 N101 C112 C118 -179.2(7) . . . . ?
C101 N101 C112 C111 -0.1(11) . . . . ?
C101 C102 C103 N103 177.8(7) . . . . ?
C101 C102 C103 C104 -1.8(11) . . . . ?
C102 N102 C107 C113 179.5(7) . . . . ?
C102 N102 C107 C108 -0.5(11) . . . . ?
C102 C101 C106 N106 -179.1(7) . . . . ?
C102 C101 C106 C105 0.1(12) . . . . ?
C102 C103 C104 N104 -176.7(7) . . . . ?
C102 C103 C104 C105 1.4(11) . . . . ?
C103 N103 C108 C114 -176.4(7) . . . . ?
C103 N103 C108 C107 3.9(11) . . . . ?
C103 C104 C105 N105 -179.3(7) . . . . ?
C103 C104 C105 C106 -0.3(12) . . . . ?
C104 N104 C109 C115 -176.9(7) . . . . ?
C104 N104 C109 C110 -0.2(11) . . . . ?
C104 C105 C106 N106 178.7(7) . . . . ?
C104 C105 C106 C101 -0.5(12) . . . . ?
C105 N105 C110 C116 179.7(7) . . . . ?
C105 N105 C110 C109 -0.3(11) . . . . ?
C106 N106 C111 C117 179.4(7) . . . . ?
C106 N106 C111 C112 -1.1(11) . . . . ?
C106 C101 C102 N102 -179.7(7) . . . . ?
C106 C101 C102 C103 1.1(11) . . . . ?
C107 N102 C102 C101 -176.7(7) . . . . ?
C107 N102 C102 C103 2.6(11) . . . . ?
C107 C113 C119 C120 1.3(12) . . . . ?
C107 C113 C119 C125 -176.3(8) . . . . ?
C108 N103 C103 C102 -2.0(11) . . . . ?
C108 N103 C103 C104 177.7(7) . . . . ?
C108 C114 C120 C119 1.8(12) . . . . ?
C108 C114 C120 C126 -178.6(7) . . . . ?
C109 N104 C104 C103 178.8(7) . . . . ?
C109 N104 C104 C105 0.8(11) . . . . ?
C109 C115 C121 C122 -0.1(12) . . . . ?
C109 C115 C121 C127 -179.5(8) . . . . ?
C110 N105 C105 C104 1.0(12) . . . . ?
C110 N105 C105 C106 -178.0(7) . . . . ?
C110 C116 C122 C121 -0.1(12) . . . . ?
C110 C116 C122 C128 178.8(8) . . . . ?
C111 N106 C106 C101 -1.0(11) . . . . ?
C111 N106 C106 C105 179.8(7) . . . . ?
C111 C117 C123 C124 -2.4(12) . . . . ?
C111 C117 C123 C129 179.9(7) . . . . ?
C112 N101 C101 C102 179.7(6) . . . . ?
C112 N101 C101 C106 -1.9(11) . . . . ?
C112 C118 C124 C123 -1.7(12) . . . . ?
C112 C118 C124 C130 179.4(8) . . . . ?
C119 C113 C107 N102 -178.6(7) . . . . ?
C119 C113 C107 C108 1.4(12) . . . . ?
C120 C114 C108 N103 -178.7(7) . . . . ?
C120 C114 C108 C107 0.9(11) . . . . ?
C121 C115 C109 N104 179.1(7) . . . . ?
C121 C115 C109 C110 2.2(11) . . . . ?
C122 C116 C110 N105 -177.8(7) . . . . ?
C122 C116 C110 C109 2.2(12) . . . . ?
C123 C117 C111 N106 -179.6(7) . . . . ?
C123 C117 C111 C112 0.9(11) . . . . ?
C124 C118 C112 N101 179.3(7) . . . . ?
C124 C118 C112 C111 0.2(12) . . . . ?
C125 C119 C120 C114 174.7(8) . . . . ?
C125 C119 C120 C126 -5.0(12) . . . . ?
C127 C121 C122 C116 178.5(8) . . . . ?
C127 C121 C122 C128 -0.5(11) . . . . ?
C129 C123 C124 C118 -179.4(8) . . . . ?
C129 C123 C124 C130 -0.5(12) . . . . ?
C201 N201 C207 C208 -67.5(11) . . . . ?
C201 N201 C213 C214 161.6(9) . . . . ?
C202 O201 C203 C204 -179.1(9) . . . . ?
C203 O201 C202 C201 -169.7(9) . . . . ?
C204 O202 C205 C206 179.0(10) . . . . ?
C205 O202 C204 C203 171.9(10) . . . . ?
C206 N202 C212 C211 154.9(9) . . . . ?
C206 N202 C218 C217 -73.2(11) . . . . ?
C207 N201 C201 C202 154.7(9) . . . . ?
C207 N201 C213 C214 -75.5(11) . . . . ?
C208 O203 C209 C210 164.1(9) . . . . ?
C209 O203 C208 C207 -178.4(9) . . . . ?
C210 O204 C211 C212 -165.9(9) . . . . ?
C211 O204 C210 C209 -173.0(9) . . . . ?
C212 N202 C206 C205 -74.8(12) . . . . ?
C212 N202 C218 C217 162.9(9) . . . . ?
C213 N201 C201 C202 -82.9(11) . . . . ?
C213 N201 C207 C208 169.9(8) . . . . ?
C214 O205 C215 C216 179.5(8) . . . . ?
C215 O205 C214 C213 -174.2(8) . . . . ?
C216 O206 C217 C218 -173.4(8) . . . . ?
C217 O206 C216 C215 178.6(8) . . . . ?
C218 N202 C206 C205 162.5(10) . . . . ?
C218 N202 C212 C211 -82.3(11) . . . . ?
C301 N301 C307 C308 -72.5(13) . . . . ?
C301 N301 C313 C314 167.5(9) . . . . ?
C302 O301 C303 C304 -178.5(9) . . . . ?
C303 O301 C302 C301 -172.5(9) . . . . ?
C304 O302 C305 C306 -177.4(10) . . . . ?
C305 O302 C304 C303 168.5(10) . . . . ?
C306 N302 C312 C311 167.0(9) . . . . ?
C306 N302 C318 C317 -81.1(12) . . . . ?
C307 N301 C301 C302 160.9(10) . . . . ?
C307 N301 C313 C314 -70.2(12) . . . . ?
C308 O303 C309 C310 174.8(10) . . . . ?
C309 O303 C308 C307 -170.5(10) . . . . ?
C310 O304 C311 C312 178.3(12) . . . . ?
C311 O304 C310 C309 171.1(11) . . . . ?
C312 N302 C306 C305 -70.4(12) . . . . ?
C312 N302 C318 C317 159.1(10) . . . . ?
C313 N301 C301 C302 -75.6(13) . . . . ?
C313 N301 C307 C308 164.5(10) . . . . ?
C314 O305 C315 C316 169.9(9) . . . . ?
C315 O305 C314 C313 179.4(9) . . . . ?
C316 O306 C317 C318 -175.0(9) . . . . ?
C317 O306 C316 C315 -176.4(9) . . . . ?
C318 N302 C306 C305 169.7(10) . . . . ?
C318 N302 C312 C311 -73.8(11) . . . . ?
C401 N401 C407 C408 -157.9(11) . . . . ?
C401 N401 C413 C414 75.7(13) . . . . ?
C402 O401 C403 C404 -165.1(11) . . . . ?
C403 O401 C402 C401 -173.6(12) . . . . ?
C404 O402 C405 C406 163.8(8) . . . . ?
C405 O402 C404 C403 173.5(9) . . . . ?
C406 N402 C412 C411 73.0(11) . . . . ?
C406 N402 C418 C417 -168.5(9) . . . . ?
C407 N401 C401 C402 69.6(14) . . . . ?
C407 N401 C413 C414 -162.7(11) . . . . ?
C408 O403 C409 C410 -177.4(11) . . . . ?
C409 O403 C408 C407 168.4(10) . . . . ?
C410 O404 C411 C412 -176.5(10) . . . . ?
C411 O404 C410 C409 -171.6(10) . . . . ?
C412 N402 C406 C405 -156.5(9) . . . . ?
C412 N402 C418 C417 69.5(12) . . . . ?
C413 N401 C401 C402 -170.5(11) . . . . ?
C413 N401 C407 C408 80.5(13) . . . . ?
C414 O405 C415 C416 174.2(8) . . . . ?
C415 O405 C414 C413 172.9(9) . . . . ?
C416 O406 C417 C418 177.0(10) . . . . ?
C417 O406 C416 C415 -169.8(10) . . . . ?
C418 N402 C406 C405 80.2(11) . . . . ?
C418 N402 C412 C411 -166.0(9) . . . . ?
Cl51 C51 C52 Cl52 0.1(13) . . . . ?
Cl51 C51 C52 C53 177.0(10) . . . . ?
Cl51 C51 C56 C55 -176.7(10) . . . . ?
Cl52 C52 C53 C54 179.9(11) . . . . ?
C51 C52 C53 C54 2.9(19) . . . . ?
C52 C51 C56 C55 4.1(18) . . . . ?
C52 C53 C54 C55 -2(2) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C56 C51 C52 Cl52 179.3(9) . . . . ?
C56 C51 C52 C53 -3.9(17) . . . . ?
Cl61 C61 C62 Cl62 4.2(16) . . . . ?
Cl61 C61 C62 C63 -179.4(9) . . . . ?
Cl61 C61 C66 C65 178.1(13) . . . . ?
Cl62 C62 C63 C64 -179.3(9) . . . . ?
C61 C62 C63 C64 4.4(17) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C62 C63 C64 C65 -4(2) . . . . ?
C63 C64 C65 C66 3(2) . . . . ?
C64 C65 C66 C61 -2(3) . . . . ?
C66 C61 C62 Cl62 -179.9(12) . . . . ?
C66 C61 C62 C63 -4(2) . . . . ?

####################################################################### 
# 
# 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_HAT(CN)6(CoCl2)3-3CV-3DCB
_database_code_depnum_ccdc_archive 'CCDC 2219549'
loop_
_audit_author_name
_audit_author_address
'Salavat Khasanov'
;Institute of Solid State Physics of the Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_date             2019-01-25


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 Cl6 Fe3 N12, 3.5(C25 H30 N3), 0.5Cl ,2.5(C6 H4 Cl2)'
_chemical_formula_sum            'C80.33 H76.67 Cl7.67 Co2 N15'
_chemical_formula_weight         1641.87

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      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'

_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'
'-x+y, -x, z'

_cell_length_a                   24.4385(11)
_cell_length_b                   24.4385(11)
_cell_length_c                   11.3928(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5892.6(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    105(1)
_cell_measurement_reflns_used    5191
_cell_measurement_theta_min      2.5260
_cell_measurement_theta_max      22.5700

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_T_min  0.89389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      105(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_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43894
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13800
_reflns_number_gt                8546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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          
;
 Refined as a 4-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)+(0.1488P)²+4.9425P]
 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13800
_refine_ls_number_parameters     1014
_refine_ls_number_restraints     1553
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2616
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.82062(16) 0.50207(15) 0.8104(5) 0.0324(9) Uani 1 1 d . U . A 2
Cl1 Cl 0.8628(4) 0.5505(4) 0.6440(9) 0.058(2) Uani 1 1 d . U . A 2
Cl2 Cl 0.8704(4) 0.5516(4) 0.9712(9) 0.058(2) Uani 1 1 d . U . A 2
C11 C 0.7320(11) 0.3710(11) 0.807(2) 0.021(3) Uani 1 1 d . U . A 2
C12 C 0.6941(11) 0.3988(12) 0.821(2) 0.025(4) Uani 1 1 d . U . A 2
N11 N 0.7959(9) 0.4105(9) 0.808(2) 0.028(3) Uani 1 1 d . U . A 2
N12 N 0.7260(10) 0.4655(9) 0.823(2) 0.027(3) Uani 1 1 d . U . A 2
C13 C 0.8314(11) 0.3797(12) 0.807(2) 0.025(4) Uani 1 1 d . U . A 2
C14 C 0.6863(12) 0.4904(11) 0.830(2) 0.029(4) Uani 1 1 d . U . A 2
C15 C 0.8958(11) 0.4169(12) 0.793(3) 0.035(5) Uani 1 1 d . U . A 2
C16 C 0.7124(11) 0.5530(11) 0.843(2) 0.025(4) Uani 1 1 d . U . A 2
N13 N 0.9522(10) 0.4521(11) 0.781(3) 0.060(7) Uani 1 1 d . U . A 2
N14 N 0.7339(8) 0.6073(9) 0.8628(17) 0.024 Uani 1 1 d . U . A 2
C41 C 0.6667 0.3333 0.142(3) 0.040(6) Uani 1 3 d DS TU P B 2
C42 C 0.7291(4) 0.3394(8) 0.142(2) 0.037(5) Uani 1 1 d D U . B 2
C43 C 0.7404(6) 0.2938(9) 0.189(3) 0.052(6) Uani 1 1 d D U . B 2
H43 H 0.7059 0.2577 0.2243 0.063 Uiso 1 1 calc R U . B 2
C44 C 0.7984(6) 0.2973(9) 0.188(3) 0.055(5) Uani 1 1 d D U . B 2
H44 H 0.8031 0.2636 0.2183 0.066 Uiso 1 1 calc R U . B 2
C45 C 0.8510(5) 0.3523(9) 0.142(2) 0.054(5) Uani 1 1 d D U . B 2
C46 C 0.8401(5) 0.3993(8) 0.090(2) 0.050(5) Uani 1 1 d D U . B 2
H46 H 0.8743 0.4360 0.0567 0.060 Uiso 1 1 calc R U . B 2
C47 C 0.7825(6) 0.3918(9) 0.089(2) 0.049(5) Uani 1 1 d D U . B 2
H47 H 0.7764 0.4230 0.0512 0.058 Uiso 1 1 calc R U . B 2
N41 N 0.9094(5) 0.3583(9) 0.146(2) 0.075(6) Uani 1 1 d D U . B 2
C48 C 0.9164(9) 0.3045(12) 0.180(3) 0.089(10) Uani 1 1 d D U . B 2
H48A H 0.9608 0.3159 0.1726 0.134 Uiso 1 1 calc R U . B 2
H48B H 0.8904 0.2686 0.1284 0.134 Uiso 1 1 calc R U . B 2
H48C H 0.9026 0.2929 0.2614 0.134 Uiso 1 1 calc R U . B 2
C49 C 0.9623(7) 0.4132(12) 0.091(4) 0.091(9) Uani 1 1 d D U . B 2
H49A H 0.9999 0.4085 0.0937 0.136 Uiso 1 1 calc R U . B 2
H49B H 0.9709 0.4515 0.1339 0.136 Uiso 1 1 calc R U . B 2
H49C H 0.9518 0.4164 0.0095 0.136 Uiso 1 1 calc R U . B 2
C51 C 0.6667 0.3333 0.482(3) 0.037(6) Uani 1 3 d DS TU P C 2
C52 C 0.7300(4) 0.3416(8) 0.483(2) 0.036(5) Uani 1 1 d D U . C 2
C53 C 0.7427(5) 0.2970(8) 0.530(2) 0.040(5) Uani 1 1 d D U . C 2
H53 H 0.7086 0.2599 0.5625 0.048 Uiso 1 1 calc R U . C 2
C54 C 0.8019(5) 0.3031(8) 0.532(2) 0.044(5) Uani 1 1 d D U . C 2
H54 H 0.8080 0.2709 0.5654 0.053 Uiso 1 1 calc R U . C 2
C55 C 0.8536(5) 0.3584(9) 0.484(2) 0.052(5) Uani 1 1 d D U . C 2
C56 C 0.8405(5) 0.4028(8) 0.427(2) 0.042(4) Uani 1 1 d D U . C 2
H56 H 0.8737 0.4391 0.3906 0.051 Uiso 1 1 calc R U . C 2
C57 C 0.7823(5) 0.3935(8) 0.426(2) 0.043(5) Uani 1 1 d D U . C 2
H57 H 0.7749 0.4229 0.3846 0.051 Uiso 1 1 calc R U . C 2
N51 N 0.9125(5) 0.3657(9) 0.484(2) 0.063(6) Uani 1 1 d D U . C 2
C58 C 0.9259(9) 0.3219(14) 0.548(3) 0.083(9) Uani 1 1 d D U . C 2
H58A H 0.9708 0.3352 0.5392 0.125 Uiso 1 1 calc R U . C 2
H58B H 0.9002 0.2793 0.5152 0.125 Uiso 1 1 calc R U . C 2
H58C H 0.9158 0.3217 0.6309 0.125 Uiso 1 1 calc R U . C 2
C59 C 0.9646(6) 0.4233(13) 0.435(3) 0.094(10) Uani 1 1 d D U . C 2
H59A H 1.0039 0.4221 0.4418 0.140 Uiso 1 1 calc R U . C 2
H59B H 0.9687 0.4601 0.4771 0.140 Uiso 1 1 calc R U . C 2
H59C H 0.9560 0.4265 0.3516 0.140 Uiso 1 1 calc R U . C 2
Co2 Co 0.17996(16) 0.49782(16) 0.2497(5) 0.0322(9) Uani 1 1 d . U . D 2
Cl3 Cl 0.1297(4) 0.4485(4) 0.0882(9) 0.055(2) Uani 1 1 d . U . D 2
Cl4 Cl 0.1362(4) 0.4473(4) 0.4187(9) 0.058(2) Uani 1 1 d . U . D 2
C21 C 0.2664(12) 0.6290(11) 0.247(2) 0.024(4) Uani 1 1 d . U . D 2
C22 C 0.3045(11) 0.6001(12) 0.248(2) 0.020(3) Uani 1 1 d . U . D 2
N21 N 0.2017(9) 0.5889(9) 0.253(2) 0.028(3) Uani 1 1 d . U . D 2
N22 N 0.2765(10) 0.5379(10) 0.240(2) 0.029(3) Uani 1 1 d . U . D 2
C23 C 0.1695(12) 0.6200(13) 0.254(3) 0.029(4) Uani 1 1 d . U . D 2
C24 C 0.3154(11) 0.5143(10) 0.245(2) 0.021(3) Uani 1 1 d . U . D 2
C25 C 0.0988(12) 0.5818(12) 0.255(3) 0.035(5) Uani 1 1 d . U . D 2
C26 C 0.2875(13) 0.4431(12) 0.223(3) 0.039(6) Uani 1 1 d . U . D 2
N23 N 0.0482(10) 0.5560(9) 0.277(3) 0.045(6) Uani 1 1 d . U . D 2
N24 N 0.2681(13) 0.3898(11) 0.210(3) 0.068(6) Uani 1 1 d . U . D 2
C61 C 0.3333 0.6667 0.579(3) 0.041(6) Uani 1 3 d DS TU P E 2
C62 C 0.3416(9) 0.6116(6) 0.579(2) 0.046(5) Uani 1 1 d D U . E 2
C63 C 0.2983(9) 0.5549(6) 0.528(2) 0.042(5) Uani 1 1 d D U . E 2
H63 H 0.2620 0.5524 0.4921 0.051 Uiso 1 1 calc R U . E 2
C64 C 0.3043(9) 0.5018(6) 0.526(3) 0.052(5) Uani 1 1 d D U . E 2
H64 H 0.2723 0.4636 0.4919 0.063 Uiso 1 1 calc R U . E 2
C65 C 0.3590(8) 0.5051(6) 0.576(2) 0.045(5) Uani 1 1 d D U . E 2
C66 C 0.4052(8) 0.5638(6) 0.627(2) 0.052(5) Uani 1 1 d D U . E 2
H66 H 0.4423 0.5674 0.6610 0.062 Uiso 1 1 calc R U . E 2
C67 C 0.3967(8) 0.6133(6) 0.625(2) 0.046(5) Uani 1 1 d D U . E 2
H67 H 0.4290 0.6519 0.6572 0.055 Uiso 1 1 calc R U . E 2
N61 N 0.3668(9) 0.4538(6) 0.574(2) 0.061(6) Uani 1 1 d D U . E 2
C68 C 0.3228(13) 0.3966(8) 0.512(3) 0.077(8) Uani 1 1 d D U . E 2
H68A H 0.3355 0.3647 0.5214 0.115 Uiso 1 1 calc R U . E 2
H68B H 0.3231 0.4062 0.4281 0.115 Uiso 1 1 calc R U . E 2
H68C H 0.2801 0.3803 0.5433 0.115 Uiso 1 1 calc R U . E 2
C69 C 0.4230(9) 0.4583(9) 0.629(2) 0.062(7) Uani 1 1 d D U . E 2
H69A H 0.4215 0.4176 0.6218 0.093 Uiso 1 1 calc R U . E 2
H69B H 0.4244 0.4692 0.7119 0.093 Uiso 1 1 calc R U . E 2
H69C H 0.4608 0.4910 0.5890 0.093 Uiso 1 1 calc R U . E 2
C71 C 0.3333 0.6667 0.920(4) 0.048(6) Uani 1 3 d DS TU P F 2
C72 C 0.3394(8) 0.6103(5) 0.924(2) 0.050(6) Uani 1 1 d D U . F 2
C73 C 0.2950(8) 0.5535(6) 0.875(2) 0.045(5) Uani 1 1 d D U . F 2
H73 H 0.2579 0.5509 0.8425 0.053 Uiso 1 1 calc R U . F 2
C74 C 0.3010(8) 0.5005(6) 0.869(2) 0.049(5) Uani 1 1 d D U . F 2
H74 H 0.2689 0.4627 0.8345 0.059 Uiso 1 1 calc R U . F 2
C75 C 0.3561(8) 0.5034(6) 0.917(2) 0.050(5) Uani 1 1 d D U . F 2
C76 C 0.4033(8) 0.5622(6) 0.965(2) 0.049(5) Uani 1 1 d D U . F 2
H76 H 0.4408 0.5656 0.9975 0.059 Uiso 1 1 calc R U . F 2
C77 C 0.3952(8) 0.6119(6) 0.966(2) 0.044(5) Uani 1 1 d D U . F 2
H77 H 0.4282 0.6507 0.9965 0.053 Uiso 1 1 calc R U . F 2
N71 N 0.3636(8) 0.4521(6) 0.910(2) 0.060(5) Uani 1 1 d D U . F 2
C78 C 0.3138(10) 0.3927(6) 0.862(3) 0.061(6) Uani 1 1 d D U . F 2
H78A H 0.3283 0.3619 0.8592 0.092 Uiso 1 1 calc R U . F 2
H78B H 0.3035 0.4000 0.7823 0.092 Uiso 1 1 calc R U . F 2
H78C H 0.2760 0.3764 0.9115 0.092 Uiso 1 1 calc R U . F 2
C79 C 0.4205(11) 0.4555(10) 0.958(3) 0.072(7) Uani 1 1 d D U . F 2
H79A H 0.4206 0.4163 0.9402 0.108 Uiso 1 1 calc R U . F 2
H79B H 0.4214 0.4610 1.0437 0.108 Uiso 1 1 calc R U . F 2
H79C H 0.4578 0.4914 0.9234 0.108 Uiso 1 1 calc R U . F 2
C81 C 0.0000 1.0000 0.709(4) 0.069(7) Uani 1 3 d DS TU P G 2
C82 C -0.0193(8) 0.9334(3) 0.700(3) 0.058(6) Uani 1 1 d D U . G 2
C83 C -0.0793(7) 0.8863(4) 0.731(3) 0.074(6) Uani 1 1 d D U . G 2
H83 H -0.1099 0.8981 0.7501 0.089 Uiso 1 1 calc R U . G 2
C84 C -0.0970(9) 0.8233(4) 0.737(3) 0.080(7) Uani 1 1 d D U . G 2
H84 H -0.1355 0.7935 0.7734 0.096 Uiso 1 1 calc R U . G 2
C85 C -0.0561(8) 0.8043(4) 0.687(3) 0.080(7) Uani 1 1 d D U . G 2
C86 C 0.0063(7) 0.8521(5) 0.654(3) 0.066(5) Uani 1 1 d D U . G 2
H86 H 0.0374 0.8411 0.6356 0.079 Uiso 1 1 calc R U . G 2
C87 C 0.0204(8) 0.9120(5) 0.651(2) 0.055(5) Uani 1 1 d D U . G 2
H87 H 0.0586 0.9419 0.6135 0.066 Uiso 1 1 calc R U . G 2
N81 N -0.0747(9) 0.7417(4) 0.682(2) 0.100(7) Uani 1 1 d D U . G 2
C88 C -0.1354(12) 0.6951(7) 0.731(4) 0.126(12) Uani 1 1 d D U . G 2
H88A H -0.1432 0.6525 0.7141 0.189 Uiso 1 1 calc R U . G 2
H88B H -0.1691 0.7005 0.6964 0.189 Uiso 1 1 calc R U . G 2
H88C H -0.1349 0.7009 0.8165 0.189 Uiso 1 1 calc R U . G 2
C89 C -0.0260(12) 0.7248(8) 0.661(4) 0.132(13) Uani 1 1 d D U . G 2
H89A H -0.0457 0.6788 0.6546 0.198 Uiso 1 1 calc R U . G 2
H89B H 0.0043 0.7400 0.7258 0.198 Uiso 1 1 calc R U . G 2
H89C H -0.0038 0.7444 0.5873 0.198 Uiso 1 1 calc R U . G 2
C91 C 0.0000 1.0000 0.369(3) 0.046(6) Uani 1 3 d DS TU P H 2
C92 C 0.0489(6) 0.9826(8) 0.363(2) 0.043(5) Uani 1 1 d D U . H 2
C93 C 0.0400(6) 0.9293(8) 0.305(2) 0.046(4) Uani 1 1 d D U . H 2
H93 H 0.0006 0.9037 0.2666 0.055 Uiso 1 1 calc R U . H 2
C94 C 0.0847(6) 0.9109(7) 0.298(2) 0.051(5) Uani 1 1 d D U . H 2
H94 H 0.0753 0.8722 0.2611 0.062 Uiso 1 1 calc R U . H 2
C95 C 0.1452(6) 0.9512(8) 0.346(2) 0.055(5) Uani 1 1 d D U . H 2
C96 C 0.1528(7) 1.0023(10) 0.419(2) 0.065(6) Uani 1 1 d D U . H 2
H96 H 0.1888 1.0237 0.4687 0.078 Uiso 1 1 calc R U . H 2
C97 C 0.1093(6) 1.0195(7) 0.417(2) 0.036(4) Uani 1 1 d D U . H 2
H97 H 0.1188 1.0583 0.4533 0.043 Uiso 1 1 calc R U . H 2
N91 N 0.1912(6) 0.9354(7) 0.3383(17) 0.064(5) Uani 1 1 d D U . H 2
C98 C 0.1771(9) 0.8748(10) 0.289(3) 0.076(8) Uani 1 1 d D U . H 2
H98A H 0.2161 0.8728 0.2834 0.114 Uiso 1 1 calc R U . H 2
H98B H 0.1591 0.8703 0.2099 0.114 Uiso 1 1 calc R U . H 2
H98C H 0.1467 0.8405 0.3389 0.114 Uiso 1 1 calc R U . H 2
C99 C 0.2472(9) 0.9707(12) 0.412(3) 0.098(9) Uani 1 1 d D U . H 2
H99A H 0.2774 0.9562 0.3965 0.147 Uiso 1 1 calc R U . H 2
H99B H 0.2348 0.9637 0.4949 0.147 Uiso 1 1 calc R U . H 2
H99C H 0.2670 1.0159 0.3942 0.147 Uiso 1 1 calc R U . H 2
C1 C 0.0000 1.0000 1.026(4) 0.043(4) Uani 1 3 d DS TU P I 2
C2 C -0.0204(7) 0.9330(3) 1.025(2) 0.054(4) Uani 1 1 d D U . I 2
C3 C -0.0766(6) 0.8882(4) 1.075(2) 0.046(4) Uani 1 1 d D U . I 2
H3 H -0.1023 0.9023 1.1121 0.056 Uiso 1 1 calc R U . I 2
C4 C -0.0975(6) 0.8245(4) 1.0752(18) 0.052(4) Uani 1 1 d D U . I 2
H4 H -0.1375 0.7954 1.1073 0.062 Uiso 1 1 calc R U . I 2
C5 C -0.0582(7) 0.8030(4) 1.026(2) 0.053(4) Uani 1 1 d D U . I 2
C6 C 0.0000(6) 0.8487(4) 0.9735(18) 0.052(4) Uani 1 1 d D U . I 2
H6 H 0.0253 0.8353 0.9330 0.062 Uiso 1 1 calc R U . I 2
C7 C 0.0189(6) 0.9097(4) 0.981(2) 0.054(5) Uani 1 1 d D U . I 2
H7 H 0.0606 0.9394 0.9564 0.064 Uiso 1 1 calc R U . I 2
N1 N -0.0773(5) 0.7404(4) 1.0287(19) 0.055(4) Uani 1 1 d D U . I 2
C8 C -0.1409(7) 0.6941(5) 1.066(3) 0.066(6) Uani 1 1 d D U . I 2
H8A H -0.1461 0.6516 1.0623 0.098 Uiso 1 1 calc R U . I 2
H8B H -0.1718 0.6962 1.0146 0.098 Uiso 1 1 calc R U . I 2
H8C H -0.1475 0.7031 1.1472 0.098 Uiso 1 1 calc R U . I 2
C9 C -0.0342(8) 0.7196(6) 0.987(3) 0.078(8) Uani 1 1 d D U . I 2
H9A H -0.0543 0.6737 0.9951 0.117 Uiso 1 1 calc R U . I 2
H9B H 0.0047 0.7399 1.0339 0.117 Uiso 1 1 calc R U . I 2
H9C H -0.0239 0.7314 0.9045 0.117 Uiso 1 1 calc R U . I 2
Cl11 Cl -0.0443(9) 0.7694(5) 0.3600(18) 0.132(7) Uani 0.6667 1 d D U P J 1
Cl12 Cl -0.1767(8) 0.6608(9) 0.4438(19) 0.133(7) Uani 0.6667 1 d D U P J 1
C11S C -0.0696(8) 0.6941(6) 0.323(2) 0.069(7) Uani 0.6667 1 d DG U P J 1
C12S C -0.1281(8) 0.6460(7) 0.361(2) 0.068(7) Uani 0.6667 1 d DG U P J 1
C13S C -0.1450(10) 0.5832(6) 0.342(2) 0.068(7) Uani 0.6667 1 d DG U P J 1
H13S H -0.1850 0.5503 0.3680 0.082 Uiso 0.6667 1 calc R U P J 1
C14S C -0.1034(12) 0.5687(8) 0.286(3) 0.090(9) Uani 0.6667 1 d DG U P J 1
H14S H -0.1150 0.5258 0.2733 0.108 Uiso 0.6667 1 calc R U P J 1
C15S C -0.0449(11) 0.6168(11) 0.248(3) 0.077(8) Uani 0.6667 1 d DG U P J 1
H15S H -0.0165 0.6069 0.2097 0.092 Uiso 0.6667 1 calc R U P J 1
C16S C -0.0280(9) 0.6796(9) 0.267(3) 0.079(8) Uani 0.6667 1 d DG U P J 1
H16S H 0.0120 0.7125 0.2409 0.095 Uiso 0.6667 1 calc R U P J 1
Cl1A Cl -0.1312(18) 0.7393(14) 0.340(3) 0.115(11) Uani 0.3333 1 d . U P K 2
Cl13 Cl 0.1968(8) 0.9525(10) 0.9473(14) 0.124(6) Uani 0.5 1 d D U P L 1
Cl14 Cl 0.1289(6) 0.8536(12) 0.744(2) 0.142(9) Uani 0.5 1 d D U P L 1
C21S C 0.2371(6) 0.9298(10) 0.8604(16) 0.042(6) Uani 0.5 1 d DG U P L 1
C22S C 0.2077(5) 0.8886(10) 0.7674(17) 0.040(6) Uani 0.5 1 d DG U P L 1
C23S C 0.2430(8) 0.8739(10) 0.6913(16) 0.036(5) Uani 0.5 1 d DG U P L 1
H23S H 0.2229 0.8457 0.6278 0.044 Uiso 0.5 1 calc R U P L 1
C24S C 0.3077(8) 0.9005(11) 0.7082(17) 0.034(5) Uani 0.5 1 d DG U P L 1
H24S H 0.3318 0.8905 0.6562 0.041 Uiso 0.5 1 calc R U P L 1
C25S C 0.3371(6) 0.9418(11) 0.801(2) 0.042(5) Uani 0.5 1 d DG U P L 1
H25S H 0.3813 0.9600 0.8128 0.051 Uiso 0.5 1 calc R U P L 1
C26S C 0.3018(7) 0.9565(10) 0.8774(18) 0.043(6) Uani 0.5 1 d DG U P L 1
H26S H 0.3219 0.9847 0.9409 0.051 Uiso 0.5 1 calc R U P L 1
Cl15 Cl 0.2001(10) 0.9669(9) 0.696(2) 0.108(7) Uani 0.5 1 d D U P M 2
Cl16 Cl 0.1600(7) 0.8315(7) 0.5981(15) 0.071(4) Uani 0.5 1 d D U P M 2
C41S C 0.2446(9) 0.9337(8) 0.720(2) 0.040(6) Uani 0.5 1 d DG U P M 2
C42S C 0.2283(9) 0.8751(8) 0.673(2) 0.035(5) Uani 0.5 1 d DG U P M 2
C43S C 0.2651(10) 0.8476(9) 0.697(3) 0.039(6) Uani 0.5 1 d DG U P M 2
H43S H 0.2539 0.8076 0.6642 0.046 Uiso 0.5 1 calc R U P M 2
C44S C 0.3181(10) 0.8788(11) 0.768(3) 0.047(7) Uani 0.5 1 d DG U P M 2
H44S H 0.3432 0.8600 0.7842 0.056 Uiso 0.5 1 calc R U P M 2
C45S C 0.3344(9) 0.9374(11) 0.815(2) 0.045(5) Uani 0.5 1 d DG U P M 2
H45S H 0.3707 0.9587 0.8641 0.054 Uiso 0.5 1 calc R U P M 2
C46S C 0.2977(9) 0.9648(8) 0.792(2) 0.037(6) Uani 0.5 1 d DG U P M 2
H46S H 0.3088 1.0049 0.8241 0.045 Uiso 0.5 1 calc R U P M 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.
;
# start Validation Reply Form
_vrf_PLAT213_HATCN6CoCl23-3CV-3DCB 
;
PROBLEM: Atom N13             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Essential part of the structure is still disorderd at 105K, leading to 
low intensity of high angle reflections. That results in low stability 
of ADP refinement along with low bond length precision.
;
_vrf_PLAT341_HATCN6CoCl23-3CV-3DCB 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02362 Ang.  
RESPONSE: Essential part of the structure is still disorderd at 105K, leading to 
low intensity of high angle reflections. That results in low stability 
of ADP refinement along with low bond length precision.
;
# end Validation Reply Form 
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 N11 2.005(19) . ?
Co1 N12 2.02(2) . ?
Co1 Cl2 2.198(9) . ?
Co1 Cl1 2.199(10) . ?
C11 N11 1.37(3) . ?
C11 C12 1.39(3) 3_665 ?
C11 C12 1.40(3) . ?
C12 C11 1.39(3) 2_655 ?
C12 N12 1.41(3) . ?
N11 C13 1.41(3) . ?
N12 C14 1.38(3) . ?
C13 C15 1.38(3) . ?
C13 C14 1.43(4) 3_665 ?
C14 C16 1.34(3) . ?
C14 C13 1.43(4) 2_655 ?
C15 N13 1.21(3) . ?
C16 N14 1.18(3) . ?
C41 C42 1.458(6) 2_655 ?
C41 C42 1.458(6) . ?
C41 C42 1.458(6) 3_665 ?
C42 C43 1.382(8) . ?
C42 C47 1.428(9) . ?
C43 C44 1.376(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.419(9) . ?
C44 H44 0.9500 . ?
C45 N41 1.359(8) . ?
C45 C46 1.428(9) . ?
C46 C47 1.326(8) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
N41 C49 1.459(10) . ?
N41 C48 1.461(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C52 1.457(6) 3_665 ?
C51 C52 1.457(6) 2_655 ?
C51 C52 1.457(6) . ?
C52 C53 1.382(8) . ?
C52 C57 1.428(9) . ?
C53 C54 1.379(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(9) . ?
C54 H54 0.9500 . ?
C55 N51 1.358(8) . ?
C55 C56 1.430(9) . ?
C56 C57 1.325(8) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
N51 C58 1.457(10) . ?
N51 C59 1.461(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Co2 N21 2.01(2) . ?
Co2 N22 2.06(2) . ?
Co2 Cl3 2.205(9) . ?
Co2 Cl4 2.249(9) . ?
C21 N21 1.39(3) . ?
C21 C22 1.41(3) 3_565 ?
C21 C22 1.42(3) . ?
C22 N22 1.32(3) . ?
C22 C21 1.41(3) 2_665 ?
N21 C23 1.34(3) . ?
N22 C24 1.34(3) . ?
C23 C24 1.37(3) 3_565 ?
C23 C25 1.50(3) . ?
C24 C23 1.37(4) 2_665 ?
C24 C26 1.54(3) . ?
C25 N23 1.10(3) . ?
C26 N24 1.15(3) . ?
C61 C62 1.456(6) 3_565 ?
C61 C62 1.456(6) 2_665 ?
C61 C62 1.456(6) . ?
C62 C63 1.382(9) . ?
C62 C67 1.428(9) . ?
C63 C64 1.378(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.419(9) . ?
C64 H64 0.9500 . ?
C65 N61 1.359(8) . ?
C65 C66 1.429(9) . ?
C66 C67 1.325(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
N61 C68 1.456(10) . ?
N61 C69 1.460(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 C72 1.458(6) 3_565 ?
C71 C72 1.458(6) 2_665 ?
C71 C72 1.458(6) . ?
C72 C73 1.382(9) . ?
C72 C77 1.428(9) . ?
C73 C74 1.375(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.420(9) . ?
C74 H74 0.9500 . ?
C75 N71 1.358(8) . ?
C75 C76 1.428(9) . ?
C76 C77 1.326(8) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
N71 C79 1.458(10) . ?
N71 C78 1.458(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C82 1.454(6) 2_675 ?
C81 C82 1.454(6) 3_465 ?
C81 C82 1.454(6) . ?
C82 C83 1.383(9) . ?
C82 C87 1.429(9) . ?
C83 C84 1.376(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.418(9) . ?
C84 H84 0.9500 . ?
C85 N81 1.360(8) . ?
C85 C86 1.430(10) . ?
C86 C87 1.325(9) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
N81 C88 1.458(10) . ?
N81 C89 1.462(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C91 C92 1.456(6) 3_465 ?
C91 C92 1.456(6) 2_675 ?
C91 C92 1.456(6) . ?
C92 C93 1.383(9) . ?
C92 C97 1.428(9) . ?
C93 C94 1.376(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.418(9) . ?
C94 H94 0.9500 . ?
C95 N91 1.361(8) . ?
C95 C96 1.432(10) . ?
C96 C97 1.325(9) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
N91 C98 1.457(10) . ?
N91 C99 1.465(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C1 C2 1.454(6) . ?
C1 C2 1.454(6) 2_675 ?
C1 C2 1.454(6) 3_465 ?
C2 C3 1.384(9) . ?
C2 C7 1.428(9) . ?
C3 C4 1.374(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(8) . ?
C5 C6 1.429(10) . ?
C6 C7 1.325(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
N1 C8 1.456(10) . ?
N1 C9 1.459(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl11 C11S 1.674(10) . ?
Cl12 C12S 1.694(10) . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S H13S 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14S 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15S 0.9500 . ?
C16S H16S 0.9500 . ?
Cl13 C21S 1.674(10) . ?
Cl14 C22S 1.693(10) . ?
C21S C22S 1.3900 . ?
C21S C26S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
C23S H23S 0.9500 . ?
C24S C25S 1.3900 . ?
C24S H24S 0.9500 . ?
C25S C26S 1.3900 . ?
C25S H25S 0.9500 . ?
C26S H26S 0.9500 . ?
Cl15 C41S 1.673(10) . ?
Cl16 C42S 1.694(10) . ?
C41S C42S 1.3900 . ?
C41S C46S 1.3900 . ?
C42S C43S 1.3900 . ?
C43S C44S 1.3900 . ?
C43S H43S 0.9500 . ?
C44S C45S 1.3900 . ?
C44S H44S 0.9500 . ?
C45S C46S 1.3900 . ?
C45S H45S 0.9500 . ?
C46S H46S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Co1 N12 82.4(8) . . ?
N11 Co1 Cl2 113.6(7) . . ?
N12 Co1 Cl2 112.3(7) . . ?
N11 Co1 Cl1 112.8(7) . . ?
N12 Co1 Cl1 115.0(7) . . ?
Cl2 Co1 Cl1 116.2(4) . . ?
N11 C11 C12 122(2) . 3_665 ?
N11 C11 C12 117(2) . . ?
C12 C11 C12 119(3) 3_665 . ?
C11 C12 C11 118(3) 2_655 . ?
C11 C12 N12 124(2) 2_655 . ?
C11 C12 N12 116(2) . . ?
C11 N11 C13 114.5(19) . . ?
C11 N11 Co1 112.9(15) . . ?
C13 N11 Co1 132.5(16) . . ?
C14 N12 C12 114(2) . . ?
C14 N12 Co1 135.0(17) . . ?
C12 N12 Co1 111.1(15) . . ?
C15 C13 N11 117(2) . . ?
C15 C13 C14 120(2) . 3_665 ?
N11 C13 C14 123(2) . 3_665 ?
C16 C14 N12 118(2) . . ?
C16 C14 C13 121(2) . 2_655 ?
N12 C14 C13 120(2) . 2_655 ?
N13 C15 C13 177(3) . . ?
N14 C16 C14 176(3) . . ?
C42 C41 C42 119.998(11) 2_655 . ?
C42 C41 C42 120.006(10) 2_655 3_665 ?
C42 C41 C42 119.996(6) . 3_665 ?
C43 C42 C47 115.3(6) . . ?
C43 C42 C41 122.6(6) . . ?
C47 C42 C41 122.0(6) . . ?
C44 C43 C42 124.1(7) . . ?
C44 C43 H43 117.9 . . ?
C42 C43 H43 117.9 . . ?
C43 C44 C45 118.6(7) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
N41 C45 C44 119.6(7) . . ?
N41 C45 C46 122.4(7) . . ?
C44 C45 C46 118.0(6) . . ?
C47 C46 C45 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C42 123.3(7) . . ?
C46 C47 H47 118.4 . . ?
C42 C47 H47 118.4 . . ?
C45 N41 C49 119.0(8) . . ?
C45 N41 C48 120.1(8) . . ?
C49 N41 C48 119.4(7) . . ?
N41 C48 H48A 109.5 . . ?
N41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N41 C49 H49A 109.5 . . ?
N41 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N41 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C51 C52 119.99(6) 3_665 2_655 ?
C52 C51 C52 119.99(5) 3_665 . ?
C52 C51 C52 119.99(5) 2_655 . ?
C53 C52 C57 114.9(6) . . ?
C53 C52 C51 122.5(6) . . ?
C57 C52 C51 122.4(7) . . ?
C54 C53 C52 124.1(7) . . ?
C54 C53 H53 117.9 . . ?
C52 C53 H53 117.9 . . ?
C53 C54 C55 118.8(7) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
N51 C55 C54 120.3(7) . . ?
N51 C55 C56 121.7(7) . . ?
C54 C55 C56 117.8(6) . . ?
C57 C56 C55 120.3(7) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C52 123.6(7) . . ?
C56 C57 H57 118.2 . . ?
C52 C57 H57 118.2 . . ?
C55 N51 C58 121.1(7) . . ?
C55 N51 C59 118.8(7) . . ?
C58 N51 C59 119.5(7) . . ?
N51 C58 H58A 109.5 . . ?
N51 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N51 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N51 C59 H59A 109.5 . . ?
N51 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N51 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N21 Co2 N22 82.5(8) . . ?
N21 Co2 Cl3 112.8(7) . . ?
N22 Co2 Cl3 114.2(7) . . ?
N21 Co2 Cl4 112.2(7) . . ?
N22 Co2 Cl4 115.1(8) . . ?
Cl3 Co2 Cl4 115.6(3) . . ?
N21 C21 C22 124(2) . 3_565 ?
N21 C21 C22 117(2) . . ?
C22 C21 C22 120(2) 3_565 . ?
N22 C22 C21 121(2) . 2_665 ?
N22 C22 C21 119(2) . . ?
C21 C22 C21 120(2) 2_665 . ?
C23 N21 C21 113(2) . . ?
C23 N21 Co2 136.2(18) . . ?
C21 N21 Co2 111.0(15) . . ?
C22 N22 C24 115(2) . . ?
C22 N22 Co2 110.8(16) . . ?
C24 N22 Co2 133.3(17) . . ?
N21 C23 C24 122(2) . 3_565 ?
N21 C23 C25 118(2) . . ?
C24 C23 C25 120(2) 3_565 . ?
N22 C24 C23 125(2) . 2_665 ?
N22 C24 C26 118(2) . . ?
C23 C24 C26 116(2) 2_665 . ?
N23 C25 C23 168(3) . . ?
N24 C26 C24 178(3) . . ?
C62 C61 C62 120.00(3) 3_565 2_665 ?
C62 C61 C62 120.00(3) 3_565 . ?
C62 C61 C62 120.00(4) 2_665 . ?
C63 C62 C67 114.9(6) . . ?
C63 C62 C61 122.5(7) . . ?
C67 C62 C61 122.5(6) . . ?
C64 C63 C62 124.3(7) . . ?
C64 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C63 C64 C65 118.7(7) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
N61 C65 C64 120.3(7) . . ?
N61 C65 C66 121.9(7) . . ?
C64 C65 C66 117.9(6) . . ?
C67 C66 C65 120.4(7) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C66 C67 C62 123.7(7) . . ?
C66 C67 H67 118.2 . . ?
C62 C67 H67 118.2 . . ?
C65 N61 C68 121.2(7) . . ?
C65 N61 C69 119.0(7) . . ?
C68 N61 C69 119.6(7) . . ?
N61 C68 H68A 109.5 . . ?
N61 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N61 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N61 C69 H69A 109.5 . . ?
N61 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N61 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 C72 119.93(17) 3_565 2_665 ?
C72 C71 C72 119.92(19) 3_565 . ?
C72 C71 C72 119.92(17) 2_665 . ?
C73 C72 C77 115.1(6) . . ?
C73 C72 C71 122.5(7) . . ?
C77 C72 C71 122.0(6) . . ?
C74 C73 C72 124.4(7) . . ?
C74 C73 H73 117.8 . . ?
C72 C73 H73 117.8 . . ?
C73 C74 C75 118.6(7) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 H74 120.7 . . ?
N71 C75 C74 119.7(7) . . ?
N71 C75 C76 122.4(7) . . ?
C74 C75 C76 117.9(6) . . ?
C77 C76 C75 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C72 123.4(7) . . ?
C76 C77 H77 118.3 . . ?
C72 C77 H77 118.3 . . ?
C75 N71 C79 119.5(7) . . ?
C75 N71 C78 120.6(7) . . ?
C79 N71 C78 119.8(7) . . ?
N71 C78 H78A 109.5 . . ?
N71 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N71 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N71 C79 H79A 109.5 . . ?
N71 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N71 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C81 C82 119.6(5) 2_675 3_465 ?
C82 C81 C82 119.6(5) 2_675 . ?
C82 C81 C82 119.6(5) 3_465 . ?
C83 C82 C87 115.4(7) . . ?
C83 C82 C81 122.0(7) . . ?
C87 C82 C81 122.4(7) . . ?
C84 C83 C82 123.5(8) . . ?
C84 C83 H83 118.3 . . ?
C82 C83 H83 118.3 . . ?
C83 C84 C85 118.0(7) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
N81 C85 C84 119.4(7) . . ?
N81 C85 C86 122.0(7) . . ?
C84 C85 C86 118.3(7) . . ?
C87 C86 C85 119.6(8) . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C86 C87 C82 122.8(7) . . ?
C86 C87 H87 118.6 . . ?
C82 C87 H87 118.6 . . ?
C85 N81 C88 120.0(8) . . ?
C85 N81 C89 117.5(8) . . ?
C88 N81 C89 119.8(8) . . ?
N81 C88 H88A 109.5 . . ?
N81 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N81 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N81 C89 H89A 109.5 . . ?
N81 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N81 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C92 C91 C92 119.8(2) 3_465 2_675 ?
C92 C91 C92 119.8(2) 3_465 . ?
C92 C91 C92 119.8(3) 2_675 . ?
C93 C92 C97 115.4(6) . . ?
C93 C92 C91 122.2(7) . . ?
C97 C92 C91 122.4(6) . . ?
C94 C93 C92 124.0(7) . . ?
C94 C93 H93 118.0 . . ?
C92 C93 H93 118.0 . . ?
C93 C94 C95 118.2(7) . . ?
C93 C94 H94 120.9 . . ?
C95 C94 H94 120.9 . . ?
N91 C95 C94 119.8(7) . . ?
N91 C95 C96 121.4(7) . . ?
C94 C95 C96 118.0(7) . . ?
C97 C96 C95 119.5(8) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C96 C97 C92 123.2(7) . . ?
C96 C97 H97 118.4 . . ?
C92 C97 H97 118.4 . . ?
C95 N91 C98 120.4(8) . . ?
C95 N91 C99 117.0(8) . . ?
C98 N91 C99 119.9(8) . . ?
N91 C98 H98A 109.5 . . ?
N91 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N91 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N91 C99 H99A 109.5 . . ?
N91 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N91 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C2 C1 C2 119.98(10) . 2_675 ?
C2 C1 C2 119.98(10) . 3_465 ?
C2 C1 C2 119.98(10) 2_675 3_465 ?
C3 C2 C7 115.4(6) . . ?
C3 C2 C1 122.0(7) . . ?
C7 C2 C1 122.3(7) . . ?
C4 C3 C2 123.7(7) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 119.6(7) . . ?
N1 C5 C6 122.4(7) . . ?
C4 C5 C6 118.0(6) . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 123.1(7) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
C5 N1 C8 121.0(7) . . ?
C5 N1 C9 118.9(7) . . ?
C8 N1 C9 120.0(7) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S Cl11 120.7(7) . . ?
C16S C11S Cl11 118.8(8) . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S Cl12 121.8(8) . . ?
C13S C12S Cl12 117.8(8) . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13S 120.0 . . ?
C14S C13S H13S 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
C13S C14S H14S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C11S C16S H16S 120.0 . . ?
C22S C21S C26S 120.0 . . ?
C22S C21S Cl13 120.9(8) . . ?
C26S C21S Cl13 118.9(8) . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S Cl14 122.1(8) . . ?
C23S C22S Cl14 117.9(8) . . ?
C22S C23S C24S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C25S C24S C23S 120.0 . . ?
C25S C24S H24S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
C26S C25S C24S 120.0 . . ?
C26S C25S H25S 120.0 . . ?
C24S C25S H25S 120.0 . . ?
C25S C26S C21S 120.0 . . ?
C25S C26S H26S 120.0 . . ?
C21S C26S H26S 120.0 . . ?
C42S C41S C46S 120.0 . . ?
C42S C41S Cl15 121.0(8) . . ?
C46S C41S Cl15 119.0(8) . . ?
C41S C42S C43S 120.0 . . ?
C41S C42S Cl16 121.9(8) . . ?
C43S C42S Cl16 117.8(8) . . ?
C44S C43S C42S 120.0 . . ?
C44S C43S H43S 120.0 . . ?
C42S C43S H43S 120.0 . . ?
C43S C44S C45S 120.0 . . ?
C43S C44S H44S 120.0 . . ?
C45S C44S H44S 120.0 . . ?
C46S C45S C44S 120.0 . . ?
C46S C45S H45S 120.0 . . ?
C44S C45S H45S 120.0 . . ?
C45S C46S C41S 120.0 . . ?
C45S C46S H46S 120.0 . . ?
C41S C46S H46S 120.0 . . ?

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
N11 C11 C12 C11 172.8(17) . . . 2_655 ?
C12 C11 C12 C11 -23(5) 3_665 . . 2_655 ?
N11 C11 C12 N12 6(3) . . . . ?
C12 C11 C12 N12 170.9(17) 3_665 . . . ?
C12 C11 N11 C13 9(4) 3_665 . . . ?
C12 C11 N11 C13 173(2) . . . . ?
C12 C11 N11 Co1 -171(2) 3_665 . . . ?
C12 C11 N11 Co1 -7(3) . . . . ?
C11 C12 N12 C14 10(4) 2_655 . . . ?
C11 C12 N12 C14 176(2) . . . . ?
C11 C12 N12 Co1 -168(2) 2_655 . . . ?
C11 C12 N12 Co1 -2(3) . . . . ?
C11 N11 C13 C15 172(2) . . . . ?
Co1 N11 C13 C15 -8(4) . . . . ?
C11 N11 C13 C14 -14(4) . . . 3_665 ?
Co1 N11 C13 C14 166.7(18) . . . 3_665 ?
C12 N12 C14 C16 174(2) . . . . ?
Co1 N12 C14 C16 -8(4) . . . . ?
C12 N12 C14 C13 -15(3) . . . 2_655 ?
Co1 N12 C14 C13 163(2) . . . 2_655 ?
C42 C41 C42 C43 153(2) 2_655 . . . ?
C42 C41 C42 C43 -27(5) 3_665 . . . ?
C42 C41 C42 C47 -30(5) 2_655 . . . ?
C42 C41 C42 C47 150(2) 3_665 . . . ?
C47 C42 C43 C44 1(5) . . . . ?
C41 C42 C43 C44 178(3) . . . . ?
C42 C43 C44 C45 3(5) . . . . ?
C43 C44 C45 N41 176(3) . . . . ?
C43 C44 C45 C46 -5(5) . . . . ?
N41 C45 C46 C47 -179(3) . . . . ?
C44 C45 C46 C47 2(5) . . . . ?
C45 C46 C47 C42 3(5) . . . . ?
C43 C42 C47 C46 -4(5) . . . . ?
C41 C42 C47 C46 178(3) . . . . ?
C44 C45 N41 C49 176(3) . . . . ?
C46 C45 N41 C49 -3(4) . . . . ?
C44 C45 N41 C48 10(4) . . . . ?
C46 C45 N41 C48 -169(3) . . . . ?
C52 C51 C52 C53 -26(5) 3_665 . . . ?
C52 C51 C52 C53 152(2) 2_655 . . . ?
C52 C51 C52 C57 148.0(19) 3_665 . . . ?
C52 C51 C52 C57 -34(5) 2_655 . . . ?
C57 C52 C53 C54 5(4) . . . . ?
C51 C52 C53 C54 180(3) . . . . ?
C52 C53 C54 C55 0(4) . . . . ?
C53 C54 C55 N51 -179(3) . . . . ?
C53 C54 C55 C56 -5(4) . . . . ?
N51 C55 C56 C57 178(3) . . . . ?
C54 C55 C56 C57 4(4) . . . . ?
C55 C56 C57 C52 2(4) . . . . ?
C53 C52 C57 C56 -7(4) . . . . ?
C51 C52 C57 C56 179(3) . . . . ?
C54 C55 N51 C58 -9(4) . . . . ?
C56 C55 N51 C58 177(3) . . . . ?
C54 C55 N51 C59 -180(3) . . . . ?
C56 C55 N51 C59 6(4) . . . . ?
N21 C21 C22 N22 9(4) . . . . ?
C22 C21 C22 N22 -176.3(17) 3_565 . . . ?
N21 C21 C22 C21 -177.5(17) . . . 2_665 ?
C22 C21 C22 C21 -3(5) 3_565 . . 2_665 ?
C22 C21 N21 C23 4(4) 3_565 . . . ?
C22 C21 N21 C23 179(2) . . . . ?
C22 C21 N21 Co2 -179(2) 3_565 . . . ?
C22 C21 N21 Co2 -5(3) . . . . ?
C21 C22 N22 C24 8(4) 2_665 . . . ?
C21 C22 N22 C24 -179(2) . . . . ?
C21 C22 N22 Co2 178.6(19) 2_665 . . . ?
C21 C22 N22 Co2 -8(3) . . . . ?
C21 N21 C23 C24 2(4) . . . 3_565 ?
Co2 N21 C23 C24 -173.4(19) . . . 3_565 ?
C21 N21 C23 C25 178(2) . . . . ?
Co2 N21 C23 C25 3(4) . . . . ?
C22 N22 C24 C23 -2(4) . . . 2_665 ?
Co2 N22 C24 C23 -170(2) . . . 2_665 ?
C22 N22 C24 C26 -174(2) . . . . ?
Co2 N22 C24 C26 18(4) . . . . ?
N21 C23 C25 N23 100(13) . . . . ?
C24 C23 C25 N23 -84(14) 3_565 . . . ?
C62 C61 C62 C63 29(5) 3_565 . . . ?
C62 C61 C62 C63 -150(2) 2_665 . . . ?
C62 C61 C62 C67 -154(2) 3_565 . . . ?
C62 C61 C62 C67 27(5) 2_665 . . . ?
C67 C62 C63 C64 3(5) . . . . ?
C61 C62 C63 C64 -180(3) . . . . ?
C62 C63 C64 C65 -2(5) . . . . ?
C63 C64 C65 N61 -179(3) . . . . ?
C63 C64 C65 C66 0(4) . . . . ?
N61 C65 C66 C67 179(3) . . . . ?
C64 C65 C66 C67 0(4) . . . . ?
C65 C66 C67 C62 2(5) . . . . ?
C63 C62 C67 C66 -4(5) . . . . ?
C61 C62 C67 C66 180(3) . . . . ?
C64 C65 N61 C68 6(4) . . . . ?
C66 C65 N61 C68 -173(3) . . . . ?
C64 C65 N61 C69 -179(3) . . . . ?
C66 C65 N61 C69 2(4) . . . . ?
C72 C71 C72 C73 33(5) 3_565 . . . ?
C72 C71 C72 C73 -153(2) 2_665 . . . ?
C72 C71 C72 C77 -155(2) 3_565 . . . ?
C72 C71 C72 C77 20(5) 2_665 . . . ?
C77 C72 C73 C74 2(4) . . . . ?
C71 C72 C73 C74 176(3) . . . . ?
C72 C73 C74 C75 0(4) . . . . ?
C73 C74 C75 N71 -179(3) . . . . ?
C73 C74 C75 C76 -2(4) . . . . ?
N71 C75 C76 C77 177(3) . . . . ?
C74 C75 C76 C77 0(4) . . . . ?
C75 C76 C77 C72 2(5) . . . . ?
C73 C72 C77 C76 -4(4) . . . . ?
C71 C72 C77 C76 -177(3) . . . . ?
C74 C75 N71 C79 179(3) . . . . ?
C76 C75 N71 C79 2(4) . . . . ?
C74 C75 N71 C78 -4(4) . . . . ?
C76 C75 N71 C78 179(3) . . . . ?
C82 C81 C82 C83 166(2) 2_675 . . . ?
C82 C81 C82 C83 -27(6) 3_465 . . . ?
C82 C81 C82 C87 -19(6) 2_675 . . . ?
C82 C81 C82 C87 148(2) 3_465 . . . ?
C87 C82 C83 C84 12(4) . . . . ?
C81 C82 C83 C84 -173(3) . . . . ?
C82 C83 C84 C85 -13(5) . . . . ?
C83 C84 C85 N81 -175(3) . . . . ?
C83 C84 C85 C86 12(4) . . . . ?
N81 C85 C86 C87 174(3) . . . . ?
C84 C85 C86 C87 -13(4) . . . . ?
C85 C86 C87 C82 13(4) . . . . ?
C83 C82 C87 C86 -12(4) . . . . ?
C81 C82 C87 C86 172(3) . . . . ?
C84 C85 N81 C88 -2(4) . . . . ?
C86 C85 N81 C88 171(3) . . . . ?
C84 C85 N81 C89 -163(3) . . . . ?
C86 C85 N81 C89 10(4) . . . . ?
C92 C91 C92 C93 28(5) 3_465 . . . ?
C92 C91 C92 C93 -142.5(19) 2_675 . . . ?
C92 C91 C92 C97 -151.9(18) 3_465 . . . ?
C92 C91 C92 C97 37(5) 2_675 . . . ?
C97 C92 C93 C94 1(4) . . . . ?
C91 C92 C93 C94 -179(3) . . . . ?
C92 C93 C94 C95 -5(4) . . . . ?
C93 C94 C95 N91 -178(2) . . . . ?
C93 C94 C95 C96 12(3) . . . . ?
N91 C95 C96 C97 174(2) . . . . ?
C94 C95 C96 C97 -16(4) . . . . ?
C95 C96 C97 C92 12(4) . . . . ?
C93 C92 C97 C96 -5(4) . . . . ?
C91 C92 C97 C96 175(3) . . . . ?
C94 C95 N91 C98 -5(3) . . . . ?
C96 C95 N91 C98 165(3) . . . . ?
C94 C95 N91 C99 -167(3) . . . . ?
C96 C95 N91 C99 3(3) . . . . ?
C2 C1 C2 C3 151(2) 2_675 . . . ?
C2 C1 C2 C3 -31(5) 3_465 . . . ?
C2 C1 C2 C7 -22(5) 2_675 . . . ?
C2 C1 C2 C7 155(2) 3_465 . . . ?
C7 C2 C3 C4 -6(4) . . . . ?
C1 C2 C3 C4 180(3) . . . . ?
C2 C3 C4 C5 3(4) . . . . ?
C3 C4 C5 N1 178(2) . . . . ?
C3 C4 C5 C6 -3(3) . . . . ?
N1 C5 C6 C7 -175(2) . . . . ?
C4 C5 C6 C7 6(3) . . . . ?
C5 C6 C7 C2 -10(4) . . . . ?
C3 C2 C7 C6 9(4) . . . . ?
C1 C2 C7 C6 -177(3) . . . . ?
C4 C5 N1 C8 8(4) . . . . ?
C6 C5 N1 C8 -170(2) . . . . ?
C4 C5 N1 C9 -175(2) . . . . ?
C6 C5 N1 C9 6(4) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
Cl11 C11S C12S C13S -172(2) . . . . ?
C16S C11S C12S Cl12 172(2) . . . . ?
Cl11 C11S C12S Cl12 1(3) . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
Cl12 C12S C13S C14S -173(2) . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
Cl11 C11S C16S C15S 172(2) . . . . ?
C26S C21S C22S C23S 0.0 . . . . ?
Cl13 C21S C22S C23S 175(2) . . . . ?
C26S C21S C22S Cl14 179(2) . . . . ?
Cl13 C21S C22S Cl14 -6(2) . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
Cl14 C22S C23S C24S -179(2) . . . . ?
C22S C23S C24S C25S 0.0 . . . . ?
C23S C24S C25S C26S 0.0 . . . . ?
C24S C25S C26S C21S 0.0 . . . . ?
C22S C21S C26S C25S 0.0 . . . . ?
Cl13 C21S C26S C25S -175(2) . . . . ?
C46S C41S C42S C43S 0.0 . . . . ?
Cl15 C41S C42S C43S -178(2) . . . . ?
C46S C41S C42S Cl16 173(2) . . . . ?
Cl15 C41S C42S Cl16 -5(3) . . . . ?
C41S C42S C43S C44S 0.0 . . . . ?
Cl16 C42S C43S C44S -173(2) . . . . ?
C42S C43S C44S C45S 0.0 . . . . ?
C43S C44S C45S C46S 0.0 . . . . ?
C44S C45S C46S C41S 0.0 . . . . ?
C42S C41S C46S C45S 0.0 . . . . ?
Cl15 C41S C46S C45S 178(2) . . . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.124

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_exp_2492_int2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2216255'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-07-03 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2023-07-03
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5147(12)
 0.4853(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 C130-C124 \\sim C129-C123 \\sim C128-C122 \\sim C127-C121 \\sim C126-C120
\\sim C125-C119
 with sigma of 0.02
 N107-C125 \\sim N108-C126 \\sim N109-C127 \\sim N110-C128 \\sim N111-C129
\\sim N112-C130
 with sigma of 0.02
 C128-C127 \\sim C125-C126 \\sim C129-C130
 with sigma of 0.02
 N107-N108 \\sim N109-N110 \\sim N111-N112
 with sigma of 0.02
 C115-N109 \\sim N109-C122
 with sigma of 0.02
 C121-C128 \\sim C128-C116
 with sigma of 0.02
 C115-C127 \\sim C127-C122
 with sigma of 0.02
 C121-N110 \\sim N110-C116
 with sigma of 0.02
 O203-C208 \\sim O2-C208
 with sigma of 0.02
 O203-C210 \\sim O2-C210
 with sigma of 0.04
 O203-C209 \\sim O2-C2
 with sigma of 0.02
 K21-O203 \\sim K21-O2
 with sigma of 0.02
 C209-C210 \\sim C2-C210
 with sigma of 0.02
 K21-C209 \\sim K21-C2
 with sigma of 0.04
 C208-C209 \\sim C208-C2
 with sigma of 0.04
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq,
Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq,
Uanis(C204) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C206) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq, Uanis(C209) \\sim Ueq,
Uanis(C210) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C215) \\sim Ueq,
Uanis(C216) \\sim Ueq, Uanis(C217) \\sim Ueq, Uanis(C218) \\sim Ueq,
Uanis(C301) \\sim Ueq, Uanis(C302) \\sim Ueq, Uanis(C303) \\sim Ueq,
Uanis(C304) \\sim Ueq, Uanis(C305) \\sim Ueq, Uanis(C306) \\sim Ueq,
Uanis(C307) \\sim Ueq, Uanis(C308) \\sim Ueq, Uanis(C309) \\sim Ueq,
Uanis(C310) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C316) \\sim Ueq, Uanis(C317) \\sim Ueq, Uanis(C318) \\sim Ueq,
Uanis(C401) \\sim Ueq, Uanis(C402) \\sim Ueq, Uanis(C403) \\sim Ueq,
Uanis(C404) \\sim Ueq, Uanis(C405) \\sim Ueq, Uanis(C406) \\sim Ueq,
Uanis(C407) \\sim Ueq, Uanis(C408) \\sim Ueq, Uanis(C409) \\sim Ueq,
Uanis(C410) \\sim Ueq, Uanis(C411) \\sim Ueq, Uanis(C412) \\sim Ueq,
Uanis(C413) \\sim Ueq, Uanis(C414) \\sim Ueq, Uanis(C415) \\sim Ueq,
Uanis(C416) \\sim Ueq, Uanis(C417) \\sim Ueq, Uanis(C418) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N101) \\sim Ueq, Uanis(N102) \\sim Ueq, Uanis(N103) \\sim Ueq,
Uanis(N104) \\sim Ueq, Uanis(N105) \\sim Ueq, Uanis(N106) \\sim Ueq,
Uanis(N111) \\sim Ueq, Uanis(N112) \\sim Ueq, Uanis(N107) \\sim Ueq,
Uanis(N108) \\sim Ueq, Uanis(N109) \\sim Ueq, Uanis(N110) \\sim Ueq,
Uanis(N201) \\sim Ueq, Uanis(N202) \\sim Ueq, Uanis(N301) \\sim Ueq,
Uanis(N302) \\sim Ueq, Uanis(N401) \\sim Ueq, Uanis(N402) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(O201) \\sim Ueq, Uanis(O202) \\sim Ueq, Uanis(O203) \\sim Ueq,
Uanis(O204) \\sim Ueq, Uanis(O205) \\sim Ueq, Uanis(O206) \\sim Ueq,
Uanis(O301) \\sim Ueq, Uanis(O302) \\sim Ueq, Uanis(O303) \\sim Ueq,
Uanis(O304) \\sim Ueq, Uanis(O305) \\sim Ueq, Uanis(O306) \\sim Ueq,
Uanis(O401) \\sim Ueq, Uanis(O402) \\sim Ueq, Uanis(O403) \\sim Ueq,
Uanis(O404) \\sim Ueq, Uanis(O405) \\sim Ueq, Uanis(O406) \\sim Ueq, Uanis(O2)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(N105) \\sim Ueq, Uanis(N102) \\sim Ueq, Uanis(N108) \\sim Ueq,
Uanis(N106) \\sim Ueq, Uanis(N101) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(N110) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(N112) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(N103) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(N107) \\sim Ueq, Uanis(N111) \\sim Ueq,
Uanis(N104) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(N109) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C110) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C130) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66)
Uanis(C72) = Uanis(C71) = Uanis(C76) = Uanis(C75) = Uanis(C74) = Uanis(C73)
Uanis(C2) = Uanis(C209)
Uanis(Cl71) = Uanis(Cl72)
Uanis(O2) = Uanis(O203)
6. Rigid body (RIGU) restrains
 C212, C211, O204, C210, C209, O203, C208, C207
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C312, C311, O304, C310, C309, O303, C308, C307
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C206, C205, O202, C204, C203, O201, C202, C201
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C218, C217, O206, C216, C215, O205, C214, C213
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C306, C305, O302, C304, C303, O301, C302, C301
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C318, C317, O306, C316, C315, O305, C314, C313
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C418, C417, O406, C416, C415, O405, C414, C413
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C412, C411, O404, C410, C409, O403, C408, C407
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C406, C405, O402, C404, C403, O401, C402, C401
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{K21, O201, O202, O203, O204, O205, O206, N201, N202, C201, C202, C203, C204,
C205, C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216, C217,
C218} sigma for 1-2: 0.0001, 1-3: 0.0001
as in
{K41, O401, O402, O403, O404, O405, O406, N401, N402, C401, C402, C403, C404,
C405, C406, C407, C408, C409, C410, C411, C412, C413, C414, C415, C416, C417,
C418}
{K21, O201, O202, O203, O204, O205, O206, N201, N202, C201, C202, C203, C204,
C205, C206, C207, C208, C209, C210, C211, C212, C213, C214, C215, C216, C217,
C218} sigma for 1-2: 0.0001, 1-3: 0.0001
as in
{K31, O301, O302, O303, O304, O305, O306, N301, N302, C301, C302, C303, C304,
C305, C306, C307, C308, C309, C310, C311, C312, C313, C314, C315, C316, C317,
C318}
8. Others
 Sof(Cl62)=Sof(Cl61)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=1-FVAR(1)
 Sof(Cl71)=Sof(Cl72)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=FVAR(1)
 Sof(H20Q)=Sof(H20R)=Sof(H21C)=Sof(H21D)=Sof(O2)=Sof(C2)=Sof(H2A)=Sof(H2B)=1-
 FVAR(2)
 Sof(O203)=Sof(H20O)=Sof(H20P)=Sof(C209)=Sof(H20S)=Sof(H20T)=Sof(H21A)=
 Sof(H21B)=FVAR(2)
9.a Free rotating group:
 Cl52(Cl51,C51,C52,C53,C54,C55,C56), Cl71(Cl72,C71,C72,C73,C74,C75,C76),
 Cl62(Cl61,C61,C62,C63,C64,C65,C66)
9.b 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), C208(H20Q,H20R),
 C209(H20S,H20T), C210(H21A,H21B), C210(H21C,H21D), C211(H21E,H21F), C212(H21G,
 H21H), C213(H21I,H21J), C214(H21K,H21L), C215(H21M,H21N), C216(H21O,H21P),
 C217(H21Q,H21R), C218(H21S,H21T), 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), C2(H2A,H2B)
9.c Aromatic/amide H refined with riding coordinates:
 C117(H117), C118(H118), C113(H113), C114(H114), C115(H115), C116(H116),
 C53(H53), C54(H54), C55(H55), C56(H56), C73(H73), C74(H74), C75(H75), C76(H76),
  C63(H63), C64(H64), C65(H65), C66(H66)
;
_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
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C96 H122 Cl4 Co3 I6 K3 N18 O18'
_chemical_formula_moiety         'C84 H114 Co3 I6 K3 N18 O18, 2(C6 H4 Cl2)'
_chemical_formula_weight         3013.40
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4244(4)
_cell_length_b                   38.0773(10)
_cell_length_c                   22.1900(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.747(3)
_cell_angle_gamma                90
_cell_volume                     12186.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(14)
_cell_measurement_reflns_used    21542
_cell_measurement_theta_min      1.6820
_cell_measurement_theta_max      25.1240
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             5968
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.789
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150.15
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_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    -57.00  54.00   1.00  100.00    --   16.58 -37.00  30.00  111
  2  ω    -11.00  18.00   1.00  100.00    --  -16.73  77.00 -30.00   29
  3  ω     -9.00  82.00   1.00  100.00    --   16.58  57.00-150.00   91
  4  ω    -17.00  96.00   1.00  100.00    --   16.58  57.00 -30.00  113
;
_diffrn_reflns_number            31373
_diffrn_reflns_av_unetI/netI     0.1362
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         29.131
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             31373
_reflns_number_gt                17681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 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)+(0.1075P)²+58.6359P] 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         31373
_refine_ls_number_parameters     1294
_refine_ls_number_restraints     2177
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.0955
_refine_ls_wR_factor_ref         0.2447
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
;
Component 2 rotated by -179.9977° 
around [-0.00 0.00 1.00] (reciprocal) or [0.02 -0.00 1.00] (direct)
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5147(12)
2 0.4853(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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0603
0 -2 1 0.0777
0 2 -1 0.0545
0 -1 0 0.0686
0 1 0 0.0453
0 1 1 0.0641
2 1 1 0.1567
-1 0 -1 0.1430
-1 0 1 0.1499

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
I11 I 0.89060(5) 0.47173(2) 0.75929(5) 0.0381(2) Uani 1 1 d . U . . .
I12 I 0.58179(5) 0.48033(2) 0.75543(5) 0.0346(2) Uani 1 1 d . U . . .
I13 I 0.87616(7) 0.27511(3) 0.55213(7) 0.0615(4) Uani 1 1 d . U . . .
I14 I 0.58508(7) 0.27101(3) 0.53767(7) 0.0650(4) Uani 1 1 d . U . . .
I15 I 0.87122(7) 0.26905(3) 0.95404(8) 0.0742(5) Uani 1 1 d . U . . .
I16 I 0.58100(6) 0.26460(3) 0.95970(7) 0.0650(4) Uani 1 1 d . U . . .
Co11 Co 0.72946(10) 0.44344(4) 0.75750(9) 0.0256(4) Uani 1 1 d . U . . .
Co12 Co 0.72393(12) 0.29201(5) 0.59831(10) 0.0394(5) Uani 1 1 d . U . . .
Co13 Co 0.71952(12) 0.28793(5) 0.90447(11) 0.0458(6) Uani 1 1 d . U . . .
N101 N 0.7216(6) 0.4034(3) 0.8158(5) 0.0246(19) Uani 1 1 d . U . . .
N102 N 0.7245(6) 0.4060(3) 0.6950(5) 0.0233(19) Uani 1 1 d . U . . .
N103 N 0.7190(6) 0.3411(3) 0.6279(5) 0.028(2) Uani 1 1 d . U . . .
N104 N 0.7204(7) 0.2804(3) 0.6859(6) 0.037(2) Uani 1 1 d . U . . .
N105 N 0.7207(7) 0.2786(3) 0.8160(6) 0.038(2) Uani 1 1 d . U . . .
N106 N 0.7158(7) 0.3378(3) 0.8773(5) 0.033(2) Uani 1 1 d . U . . .
C117 C 0.7232(8) 0.3685(4) 0.9721(6) 0.034(3) Uani 1 1 d . U . . .
H117 H 0.718069 0.346872 0.993055 0.041 Uiso 1 1 calc R U . . .
C118 C 0.7329(8) 0.4320(4) 0.9108(6) 0.031(3) Uani 1 1 d . U . . .
H118 H 0.734291 0.453889 0.890119 0.038 Uiso 1 1 calc R U . . .
C113 C 0.7329(8) 0.4373(3) 0.6006(6) 0.029(3) Uani 1 1 d . U . . .
H113 H 0.734030 0.458932 0.621862 0.035 Uiso 1 1 calc R U . . .
C114 C 0.7259(8) 0.3742(3) 0.5375(6) 0.032(2) Uani 1 1 d . U . . .
H114 H 0.722710 0.352817 0.515564 0.038 Uiso 1 1 calc R U . . .
C115 C 0.7366(9) 0.2179(3) 0.6882(9) 0.051(3) Uani 1 1 d D U . . .
H115 H 0.737919 0.218546 0.645389 0.061 Uiso 1 1 calc R U . . .
C116 C 0.7374(9) 0.2167(3) 0.8129(8) 0.046(3) Uani 1 1 d D U . . .
H116 H 0.735329 0.215754 0.855650 0.056 Uiso 1 1 calc R U . . .
N111 N 0.7430(11) 0.3952(4) 1.1207(6) 0.078(4) Uani 1 1 d D U . . .
N112 N 0.7590(9) 0.4887(3) 1.0353(6) 0.066(4) Uani 1 1 d D U . . .
N107 N 0.7614(10) 0.4965(3) 0.4852(6) 0.064(3) Uani 1 1 d D U . . .
N108 N 0.7481(10) 0.4060(4) 0.3902(5) 0.066(4) Uani 1 1 d D U . . .
N109 N 0.7685(12) 0.1296(4) 0.6540(6) 0.079(4) Uani 1 1 d D U . . .
N110 N 0.7697(14) 0.1288(4) 0.8362(8) 0.125(7) Uani 1 1 d D U . . .
C101 C 0.7169(8) 0.3724(3) 0.7890(6) 0.026(2) Uani 1 1 d . U . . .
C102 C 0.7186(7) 0.3741(3) 0.7252(6) 0.024(2) Uani 1 1 d . U . . .
C103 C 0.7161(7) 0.3423(3) 0.6904(6) 0.026(2) Uani 1 1 d . U . . .
C104 C 0.7186(8) 0.3097(3) 0.7220(7) 0.032(2) Uani 1 1 d . U . . .
C105 C 0.7174(8) 0.3083(3) 0.7852(7) 0.029(2) Uani 1 1 d . U . . .
C106 C 0.7162(7) 0.3405(3) 0.8188(6) 0.025(2) Uani 1 1 d . U . . .
C107 C 0.7242(7) 0.4060(3) 0.6334(6) 0.023(2) Uani 1 1 d . U . . .
C108 C 0.7218(8) 0.3735(3) 0.5993(6) 0.025(2) Uani 1 1 d . U . . .
C109 C 0.7257(8) 0.2493(4) 0.7193(8) 0.037(3) Uani 1 1 d . U . . .
C110 C 0.7278(9) 0.2491(4) 0.7805(8) 0.043(3) Uani 1 1 d . U . . .
C111 C 0.7214(7) 0.3688(3) 0.9098(6) 0.028(2) Uani 1 1 d . U . . .
C112 C 0.7264(7) 0.4016(3) 0.8783(6) 0.027(2) Uani 1 1 d . U . . .
C119 C 0.7397(7) 0.4378(3) 0.5407(6) 0.029(2) Uani 1 1 d D U . . .
C120 C 0.7346(8) 0.4063(4) 0.5059(5) 0.032(3) Uani 1 1 d D U . . .
C121 C 0.7456(10) 0.1858(3) 0.7166(7) 0.050(3) Uani 1 1 d D U . . .
C122 C 0.7500(9) 0.1860(3) 0.7776(7) 0.047(3) Uani 1 1 d D U . . .
C123 C 0.7323(9) 0.3997(4) 1.0045(6) 0.038(3) Uani 1 1 d D U . . .
C124 C 0.7375(8) 0.4317(3) 0.9734(6) 0.034(3) Uani 1 1 d D U . . .
C125 C 0.7506(9) 0.4706(3) 0.5105(6) 0.040(3) Uani 1 1 d D U . . .
C126 C 0.7420(9) 0.4076(3) 0.4422(5) 0.036(3) Uani 1 1 d D U . . .
C127 C 0.7536(13) 0.1539(4) 0.6827(7) 0.074(5) Uani 1 1 d D U . . .
C128 C 0.7605(13) 0.1541(4) 0.8095(7) 0.074(5) Uani 1 1 d D U . . .
C129 C 0.7400(10) 0.3970(4) 1.0680(6) 0.049(3) Uani 1 1 d D U . . .
C130 C 0.7530(10) 0.4630(3) 1.0078(7) 0.047(3) Uani 1 1 d D U . . .
K21 K 0.76005(4) 0.58162(2) 0.49158(3) 0.0436(8) Uani 1 1 d D U . . .
O201 O 0.90330(7) 0.55848(3) 0.57218(5) 0.072(3) Uani 1 1 d D U . . .
O202 O 0.71494(7) 0.54989(3) 0.60383(5) 0.067(3) Uani 1 1 d D U . . .
O203 O 0.83355(7) 0.64940(3) 0.49159(5) 0.060(3) Uani 0.01(2) 1 d D U P A 1
O204 O 0.64978(7) 0.64053(3) 0.52072(5) 0.078(3) Uani 1 1 d D U . . .
O205 O 0.82251(7) 0.55672(3) 0.37979(4) 0.071(3) Uani 1 1 d D U . . .
O206 O 0.63208(7) 0.54902(3) 0.41199(5) 0.080(3) Uani 1 1 d D U . . .
N201 N 0.96119(6) 0.59029(2) 0.45950(4) 0.092(3) Uani 1 1 d D U . . .
N202 N 0.55961(6) 0.57298(2) 0.52353(4) 0.050(2) Uani 1 1 d D U . . .
C201 C 1.01799(10) 0.58270(4) 0.51329(6) 0.105(6) Uani 1 1 d D U . . .
H20A H 1.019959 0.603963 0.538949 0.126 Uiso 1 1 calc R U . . .
H20B H 1.082153 0.577729 0.500486 0.126 Uiso 1 1 calc R U . . .
C202 C 0.98381(10) 0.55165(5) 0.55149(8) 0.092(6) Uani 1 1 d D U . . .
H20C H 0.980894 0.530158 0.526427 0.110 Uiso 1 1 calc R U . . .
H20D H 1.027812 0.547372 0.585312 0.110 Uiso 1 1 calc R U . . .
C203 C 0.87292(10) 0.53396(6) 0.61572(8) 0.063(4) Uani 1 1 d D U . . .
H20E H 0.920769 0.531900 0.647913 0.075 Uiso 1 1 calc R U . . .
H20F H 0.866113 0.510651 0.596410 0.075 Uiso 1 1 calc R U . . .
C204 C 0.78619(10) 0.54363(7) 0.64237(7) 0.056(4) Uani 1 1 d D U . . .
H20G H 0.767570 0.524586 0.670074 0.067 Uiso 1 1 calc R U . . .
H20H H 0.796479 0.564979 0.667024 0.067 Uiso 1 1 calc R U . . .
C205 C 0.62720(10) 0.55230(8) 0.62455(7) 0.052(4) Uani 1 1 d D U . . .
H20I H 0.620468 0.575055 0.645616 0.062 Uiso 1 1 calc R U . . .
H20J H 0.617749 0.533462 0.654605 0.062 Uiso 1 1 calc R U . . .
C206 C 0.55336(10) 0.54960(4) 0.57788(6) 0.068(4) Uani 1 1 d D U . . .
H20K H 0.493372 0.554363 0.597450 0.081 Uiso 1 1 calc R U . . .
H20L H 0.551569 0.524978 0.563581 0.081 Uiso 1 1 calc R U . . .
C207 C 0.97918(11) 0.62818(4) 0.45074(7) 0.107(6) Uani 1 1 d D U . . .
H20M H 1.046357 0.632077 0.457568 0.128 Uiso 1 1 calc R U . . .
H20N H 0.965952 0.633642 0.407867 0.128 Uiso 1 1 calc R U . . .
C208 C 0.93096(9) 0.65327(4) 0.48611(13) 0.095(6) Uani 1 1 d D U . . .
H20O H 0.958528 0.652942 0.527196 0.114 Uiso 0.01(2) 1 calc R U P A 1
H20P H 0.943026 0.676805 0.468956 0.114 Uiso 0.01(2) 1 calc R U P A 1
H20Q H 0.954928 0.677280 0.479234 0.114 Uiso 0.99(2) 1 calc R U P A 2
H20R H 0.936197 0.647658 0.529583 0.114 Uiso 0.99(2) 1 calc R U P A 2
C209 C 0.78764(9) 0.67399(4) 0.52397(13) 0.074(4) Uani 0.01(2) 1 d D U P A 1
H20S H 0.814249 0.697586 0.516963 0.089 Uiso 0.01(2) 1 calc R U P A 1
H20T H 0.792039 0.668645 0.567573 0.089 Uiso 0.01(2) 1 calc R U P A 1
C210 C 0.68493(9) 0.67265(4) 0.50187(14) 0.120(7) Uani 1 1 d D U . . .
H21A H 0.649199 0.692218 0.519547 0.144 Uiso 0.01(2) 1 calc R U P A 1
H21B H 0.681344 0.674535 0.457405 0.144 Uiso 0.01(2) 1 calc R U P A 1
H21C H 0.679934 0.688716 0.536752 0.144 Uiso 0.99(2) 1 calc R U P A 2
H21D H 0.641045 0.681533 0.470772 0.144 Uiso 0.99(2) 1 calc R U P A 2
C211 C 0.55787(9) 0.64067(4) 0.51462(12) 0.063(4) Uani 1 1 d D U . . .
H21E H 0.539071 0.639326 0.471610 0.075 Uiso 1 1 calc R U . . .
H21F H 0.530956 0.662132 0.532500 0.075 Uiso 1 1 calc R U . . .
C212 C 0.52743(11) 0.60815(3) 0.54846(7) 0.056(3) Uani 1 1 d D U . . .
H21G H 0.458829 0.607995 0.549427 0.067 Uiso 1 1 calc R U . . .
H21H H 0.550091 0.610137 0.590632 0.067 Uiso 1 1 calc R U . . .
C213 C 0.97580(10) 0.56915(4) 0.40595(6) 0.111(6) Uani 1 1 d D U . . .
H21I H 0.986620 0.544663 0.419277 0.134 Uiso 1 1 calc R U . . .
H21J H 1.033785 0.577368 0.387176 0.134 Uiso 1 1 calc R U . . .
C214 C 0.90410(10) 0.56836(8) 0.35904(7) 0.112(6) Uani 1 1 d D U . . .
H21K H 0.895746 0.592306 0.342456 0.134 Uiso 1 1 calc R U . . .
H21L H 0.924479 0.552905 0.325877 0.134 Uiso 1 1 calc R U . . .
C215 C 0.75325(10) 0.55096(8) 0.33676(7) 0.098(5) Uani 1 1 d D U . . .
H21M H 0.777922 0.535936 0.304280 0.118 Uiso 1 1 calc R U . . .
H21N H 0.734694 0.573698 0.318637 0.118 Uiso 1 1 calc R U . . .
C216 C 0.67105(10) 0.53392(7) 0.36278(7) 0.083(5) Uani 1 1 d D U . . .
H21O H 0.622766 0.532436 0.330768 0.099 Uiso 1 1 calc R U . . .
H21P H 0.688401 0.509557 0.373666 0.099 Uiso 1 1 calc R U . . .
C217 C 0.55279(10) 0.53628(5) 0.43587(8) 0.069(4) Uani 1 1 d D U . . .
H21Q H 0.567740 0.515275 0.460427 0.083 Uiso 1 1 calc R U . . .
H21R H 0.510616 0.528838 0.402710 0.083 Uiso 1 1 calc R U . . .
C218 C 0.50431(10) 0.56220(4) 0.47399(6) 0.064(4) Uani 1 1 d D U . . .
H21S H 0.487627 0.582976 0.449306 0.076 Uiso 1 1 calc R U . . .
H21T H 0.446195 0.551683 0.488922 0.076 Uiso 1 1 calc R U . . .
K31 K 0.76419(4) 0.35994(2) 1.24759(3) 0.0564(9) Uani 1 1 d D U . . .
O301 O 0.69378(7) 0.31268(3) 1.15825(5) 0.090(3) Uani 1 1 d D U . . .
O302 O 0.88454(7) 0.33053(3) 1.16004(5) 0.119(4) Uani 1 1 d D U . . .
O303 O 0.69799(7) 0.31687(3) 1.33922(4) 0.089(4) Uani 1 1 d D U . . .
O304 O 0.88286(7) 0.33533(3) 1.34094(5) 0.104(4) Uani 1 1 d D U . . .
O305 O 0.62916(7) 0.41331(3) 1.24678(6) 0.068(2) Uani 1 1 d D U . . .
O306 O 0.82214(7) 0.43080(3) 1.24999(6) 0.101(3) Uani 1 1 d D U . . .
N301 N 0.56172(6) 0.34032(2) 1.24421(4) 0.077(3) Uani 1 1 d D U . . .
N302 N 0.96594(6) 0.37950(2) 1.25097(4) 0.117(4) Uani 1 1 d D U . . .
C301 C 0.54231(10) 0.32167(4) 1.18756(6) 0.098(5) Uani 1 1 d D U . . .
H30A H 0.532905 0.339224 1.155147 0.117 Uiso 1 1 calc R U . . .
H30B H 0.483584 0.308492 1.191773 0.117 Uiso 1 1 calc R U . . .
C302 C 0.61853(10) 0.29589(5) 1.16811(9) 0.127(7) Uani 1 1 d D U . . .
H30C H 0.629258 0.278230 1.200194 0.152 Uiso 1 1 calc R U . . .
H30D H 0.598459 0.283399 1.131056 0.152 Uiso 1 1 calc R U . . .
C303 C 0.76309(10) 0.29199(5) 1.13076(9) 0.123(7) Uani 1 1 d D U . . .
H30E H 0.736826 0.281058 1.093834 0.147 Uiso 1 1 calc R U . . .
H30F H 0.781593 0.272876 1.158656 0.147 Uiso 1 1 calc R U . . .
C304 C 0.84404(10) 0.31192(6) 1.11513(8) 0.163(9) Uani 1 1 d D U . . .
H30G H 0.890646 0.295499 1.098813 0.195 Uiso 1 1 calc R U . . .
H30H H 0.826652 0.328389 1.082374 0.195 Uiso 1 1 calc R U . . .
C305 C 0.97029(10) 0.34433(7) 1.15287(7) 0.124(6) Uani 1 1 d D U . . .
H30I H 0.965208 0.364827 1.125568 0.149 Uiso 1 1 calc R U . . .
H30J H 1.009567 0.326615 1.132845 0.149 Uiso 1 1 calc R U . . .
C306 C 1.01755(10) 0.35563(4) 1.20918(6) 0.151(8) Uani 1 1 d D U . . .
H30K H 1.075806 0.367585 1.198007 0.181 Uiso 1 1 calc R U . . .
H30L H 1.035041 0.334265 1.232052 0.181 Uiso 1 1 calc R U . . .
C307 C 0.54708(11) 0.31228(4) 1.28923(6) 0.122(7) Uani 1 1 d D U . . .
H30M H 0.480957 0.312970 1.300581 0.146 Uiso 1 1 calc R U . . .
H30N H 0.557460 0.289523 1.268826 0.146 Uiso 1 1 calc R U . . .
C308 C 0.60070(10) 0.31210(7) 1.34355(8) 0.114(7) Uani 1 1 d D U . . .
H30O H 0.576405 0.330810 1.370000 0.137 Uiso 1 1 calc R U . . .
H30P H 0.589783 0.289426 1.364086 0.137 Uiso 1 1 calc R U . . .
C309 C 0.74901(10) 0.31568(8) 1.39104(8) 0.124(7) Uani 1 1 d D U . . .
H30Q H 0.724396 0.297540 1.418508 0.149 Uiso 1 1 calc R U . . .
H30R H 0.747506 0.338673 1.411825 0.149 Uiso 1 1 calc R U . . .
C310 C 0.84968(9) 0.30645(6) 1.37238(9) 0.090(5) Uani 1 1 d D U . . .
H31A H 0.888838 0.301870 1.408497 0.109 Uiso 1 1 calc R U . . .
H31B H 0.849942 0.285277 1.346499 0.109 Uiso 1 1 calc R U . . .
C311 C 0.97416(9) 0.33236(6) 1.33471(9) 0.111(6) Uani 1 1 d D U . . .
H31C H 0.989399 0.313877 1.305073 0.134 Uiso 1 1 calc R U . . .
H31D H 1.004734 0.326681 1.373710 0.134 Uiso 1 1 calc R U . . .
C312 C 1.00379(11) 0.36824(4) 1.31242(6) 0.140(7) Uani 1 1 d D U . . .
H31E H 1.072342 0.368667 1.310930 0.168 Uiso 1 1 calc R U . . .
H31F H 0.984698 0.385943 1.342480 0.168 Uiso 1 1 calc R U . . .
C313 C 0.51044(10) 0.37236(4) 1.25616(7) 0.088(5) Uani 1 1 d D U . . .
H31G H 0.509171 0.375592 1.300409 0.106 Uiso 1 1 calc R U . . .
H31H H 0.445618 0.368525 1.242492 0.106 Uiso 1 1 calc R U . . .
C314 C 0.54192(10) 0.40526(4) 1.22976(15) 0.099(6) Uani 1 1 d D U . . .
H31I H 0.538673 0.403402 1.185284 0.119 Uiso 1 1 calc R U . . .
H31J H 0.499912 0.424448 1.242087 0.119 Uiso 1 1 calc R U . . .
C315 C 0.66099(10) 0.44629(4) 1.22989(15) 0.083(5) Uani 1 1 d D U . . .
H31K H 0.615623 0.464311 1.242333 0.099 Uiso 1 1 calc R U . . .
H31L H 0.665777 0.447240 1.185451 0.099 Uiso 1 1 calc R U . . .
C316 C 0.75227(10) 0.45442(4) 1.25728(15) 0.110(6) Uani 1 1 d D U . . .
H31M H 0.773138 0.477204 1.240797 0.132 Uiso 1 1 calc R U . . .
H31N H 0.743439 0.457729 1.301082 0.132 Uiso 1 1 calc R U . . .
C317 C 0.90948(10) 0.43755(4) 1.27024(12) 0.129(7) Uani 1 1 d D U . . .
H31O H 0.912483 0.433392 1.314258 0.155 Uiso 1 1 calc R U . . .
H31P H 0.923850 0.462619 1.263109 0.155 Uiso 1 1 calc R U . . .
C318 C 0.98052(10) 0.41563(4) 1.24068(7) 0.137(7) Uani 1 1 d D U . . .
H31Q H 0.978969 0.420210 1.196765 0.165 Uiso 1 1 calc R U . . .
H31R H 1.042688 0.422289 1.256280 0.165 Uiso 1 1 calc R U . . .
K41 K 0.73931(4) 0.08905(2) 0.48392(3) 0.0420(8) Uani 1 1 d D U . . .
O401 O 0.86284(7) 0.06033(3) 0.39737(5) 0.0388(19) Uani 1 1 d D U . . .
O402 O 0.67707(7) 0.07572(3) 0.36360(5) 0.082(3) Uani 1 1 d D U . . .
O403 O 0.85998(7) 0.14509(3) 0.50523(5) 0.039(2) Uani 1 1 d D U . . .
O404 O 0.67831(7) 0.15946(3) 0.47385(5) 0.065(3) Uani 1 1 d D U . . .
O405 O 0.77630(7) 0.04717(3) 0.58596(4) 0.057(2) Uani 1 1 d D U . . .
O406 O 0.58924(6) 0.06368(3) 0.55193(5) 0.076(3) Uani 1 1 d D U . . .
N401 N 0.93737(6) 0.07232(2) 0.51813(4) 0.042(2) Uani 1 1 d D U . . .
N402 N 0.54194(6) 0.10571(2) 0.44985(4) 0.077(3) Uani 1 1 d D U . . .
C401 C 0.98840(10) 0.06472(4) 0.46285(6) 0.055(4) Uani 1 1 d D U . . .
H40A H 1.045754 0.051821 0.473852 0.066 Uiso 1 1 calc R U . . .
H40B H 1.007057 0.087246 0.444316 0.066 Uiso 1 1 calc R U . . .
C402 C 0.93417(10) 0.04310(5) 0.41553(8) 0.048(3) Uani 1 1 d D U . . .
H40C H 0.974573 0.037899 0.380925 0.058 Uiso 1 1 calc R U . . .
H40D H 0.914461 0.020525 0.433405 0.058 Uiso 1 1 calc R U . . .
C403 C 0.81730(10) 0.04503(6) 0.34686(8) 0.079(5) Uani 1 1 d D U . . .
H40E H 0.792739 0.021753 0.358499 0.095 Uiso 1 1 calc R U . . .
H40F H 0.862962 0.041331 0.314545 0.095 Uiso 1 1 calc R U . . .
C404 C 0.74233(10) 0.06622(7) 0.32372(7) 0.087(5) Uani 1 1 d D U . . .
H40G H 0.768992 0.087833 0.306205 0.105 Uiso 1 1 calc R U . . .
H40H H 0.711491 0.053161 0.290499 0.105 Uiso 1 1 calc R U . . .
C405 C 0.59553(10) 0.08955(8) 0.34401(7) 0.088(5) Uani 1 1 d D U . . .
H40I H 0.573729 0.075954 0.308540 0.106 Uiso 1 1 calc R U . . .
H40J H 0.606758 0.113940 0.330469 0.106 Uiso 1 1 calc R U . . .
C406 C 0.52083(10) 0.09003(4) 0.38907(6) 0.087(5) Uani 1 1 d D U . . .
H40K H 0.500310 0.065508 0.395366 0.104 Uiso 1 1 calc R U . . .
H40L H 0.467596 0.102994 0.371339 0.104 Uiso 1 1 calc R U . . .
C407 C 0.98232(10) 0.10521(3) 0.53866(7) 0.057(4) Uani 1 1 d D U . . .
H40M H 0.971948 0.107286 0.582529 0.069 Uiso 1 1 calc R U . . .
H40N H 1.049914 0.102404 0.533159 0.069 Uiso 1 1 calc R U . . .
C408 C 0.95606(9) 0.13773(4) 0.51180(13) 0.054(4) Uani 1 1 d D U . . .
H40O H 0.984361 0.156838 0.536066 0.065 Uiso 1 1 calc R U . . .
H40P H 0.983908 0.138775 0.471300 0.065 Uiso 1 1 calc R U . . .
C409 C 0.83545(10) 0.17658(4) 0.48114(13) 0.049(4) Uani 1 1 d D U . . .
H40Q H 0.837457 0.175637 0.436592 0.059 Uiso 1 1 calc R U . . .
H40R H 0.878146 0.195250 0.495443 0.059 Uiso 1 1 calc R U . . .
C410 C 0.73504(9) 0.18400(4) 0.50247(13) 0.065(5) Uani 1 1 d D U . . .
H41A H 0.731210 0.181513 0.546775 0.078 Uiso 1 1 calc R U . . .
H41B H 0.715962 0.208134 0.491258 0.078 Uiso 1 1 calc R U . . .
C411 C 0.59001(10) 0.16879(4) 0.47992(12) 0.074(5) Uani 1 1 d D U . . .
H41C H 0.580793 0.193784 0.469096 0.088 Uiso 1 1 calc R U . . .
H41D H 0.569254 0.165034 0.521774 0.088 Uiso 1 1 calc R U . . .
C412 C 0.53810(11) 0.14494(3) 0.43642(7) 0.081(5) Uani 1 1 d D U . . .
H41E H 0.562999 0.148796 0.395582 0.097 Uiso 1 1 calc R U . . .
H41F H 0.472221 0.152233 0.435441 0.097 Uiso 1 1 calc R U . . .
C413 C 0.93359(10) 0.04522(4) 0.56411(6) 0.053(3) Uani 1 1 d D U . . .
H41G H 0.994537 0.044792 0.585138 0.063 Uiso 1 1 calc R U . . .
H41H H 0.926383 0.022366 0.543300 0.063 Uiso 1 1 calc R U . . .
C414 C 0.86234(10) 0.04724(8) 0.60999(7) 0.068(4) Uani 1 1 d D U . . .
H41I H 0.869123 0.027011 0.637727 0.082 Uiso 1 1 calc R U . . .
H41J H 0.871388 0.068976 0.633839 0.082 Uiso 1 1 calc R U . . .
C415 C 0.70387(10) 0.04465(8) 0.62646(7) 0.084(5) Uani 1 1 d D U . . .
H41K H 0.702175 0.066180 0.651441 0.101 Uiso 1 1 calc R U . . .
H41L H 0.715118 0.024441 0.653654 0.101 Uiso 1 1 calc R U . . .
C416 C 0.61347(10) 0.04011(6) 0.59554(8) 0.106(6) Uani 1 1 d D U . . .
H41M H 0.612517 0.016422 0.577164 0.127 Uiso 1 1 calc R U . . .
H41N H 0.564765 0.040529 0.626556 0.127 Uiso 1 1 calc R U . . .
C417 C 0.50471(10) 0.06266(5) 0.52447(8) 0.087(5) Uani 1 1 d D U . . .
H41O H 0.457418 0.056682 0.554733 0.104 Uiso 1 1 calc R U . . .
H41P H 0.504497 0.043822 0.493711 0.104 Uiso 1 1 calc R U . . .
C418 C 0.47892(10) 0.09628(4) 0.49517(6) 0.091(5) Uani 1 1 d D U . . .
H41Q H 0.415997 0.094151 0.477193 0.109 Uiso 1 1 calc R U . . .
H41R H 0.477304 0.115072 0.525976 0.109 Uiso 1 1 calc R U . . .
Cl52 Cl 0.4678(3) 0.37816(12) 0.6774(2) 0.0878(19) Uani 1 1 d G U . . .
Cl51 Cl 0.4732(3) 0.37622(15) 0.8203(2) 0.095(2) Uani 1 1 d G U . . .
C51 C 0.4766(2) 0.33800(10) 0.7782(2) 0.047(3) Uani 1 1 d G U . . .
C52 C 0.4748(2) 0.33898(9) 0.7163(2) 0.045(3) Uani 1 1 d G U . . .
C53 C 0.4792(4) 0.30826(12) 0.6835(3) 0.059(4) Uani 1 1 d G U . . .
H53 H 0.477436 0.308959 0.640689 0.071 Uiso 1 1 calc R U . . .
C54 C 0.4863(5) 0.27653(9) 0.7132(4) 0.077(5) Uani 1 1 d G U . . .
H54 H 0.490381 0.255373 0.690711 0.092 Uiso 1 1 calc R U . . .
C55 C 0.4875(5) 0.27529(10) 0.7752(4) 0.071(4) Uani 1 1 d G U . . .
H55 H 0.491599 0.253330 0.795401 0.085 Uiso 1 1 calc R U . . .
C56 C 0.4826(4) 0.30603(14) 0.8080(3) 0.069(4) Uani 1 1 d G U . . .
H56 H 0.483313 0.305292 0.850790 0.083 Uiso 1 1 calc R U . . .
Cl71 Cl 0.1747(7) 0.3350(6) 0.6794(8) 0.199(9) Uani 0.499(11) 1 d G U P B 1
Cl72 Cl -0.0342(6) 0.3318(6) 0.7221(7) 0.199(9) Uani 0.499(11) 1 d G U P B 1
C71 C 0.1442(7) 0.3128(4) 0.7439(6) 0.106(6) Uani 0.499(11) 1 d G U P B 1
C72 C 0.0537(7) 0.3112(4) 0.7624(5) 0.106(6) Uani 0.499(11) 1 d G U P B 1
C73 C 0.0316(12) 0.2934(6) 0.8148(7) 0.106(6) Uani 0.499(11) 1 d G U P B 1
H73 H -0.030966 0.292082 0.827387 0.127 Uiso 0.499(11) 1 calc R U P B 1
C74 C 0.1009(15) 0.2775(6) 0.8485(8) 0.106(6) Uani 0.499(11) 1 d G U P B 1
H74 H 0.086175 0.265230 0.884391 0.127 Uiso 0.499(11) 1 calc R U P B 1
C75 C 0.1915(14) 0.2794(7) 0.8299(9) 0.106(6) Uani 0.499(11) 1 d G U P B 1
H75 H 0.239235 0.268688 0.853317 0.127 Uiso 0.499(11) 1 calc R U P B 1
C76 C 0.2134(10) 0.2969(6) 0.7773(8) 0.106(6) Uani 0.499(11) 1 d G U P B 1
H76 H 0.275835 0.297823 0.764353 0.127 Uiso 0.499(11) 1 calc R U P B 1
Cl62 Cl 0.2304(8) 0.3110(7) 0.6836(6) 0.211(13) Uani 0.501(11) 1 d G U P B 2
Cl61 Cl 0.2341(7) 0.2990(5) 0.8251(5) 0.141(7) Uani 0.501(11) 1 d G U P B 2
C61 C 0.1326(5) 0.2948(3) 0.7834(5) 0.075(4) Uani 0.501(11) 1 d G U P B 2
C62 C 0.1314(6) 0.2998(4) 0.7220(5) 0.075(4) Uani 0.501(11) 1 d G U P B 2
C63 C 0.0502(7) 0.2957(5) 0.6894(6) 0.075(4) Uani 0.501(11) 1 d G U P B 2
H63 H 0.049257 0.299367 0.647020 0.090 Uiso 0.501(11) 1 calc R U P B 2
C64 C -0.0299(6) 0.2862(5) 0.7186(8) 0.075(4) Uani 0.501(11) 1 d G U P B 2
H64 H -0.085737 0.282933 0.696175 0.090 Uiso 0.501(11) 1 calc R U P B 2
C65 C -0.0295(6) 0.2813(6) 0.7801(8) 0.075(4) Uani 0.501(11) 1 d G U P B 2
H65 H -0.084980 0.275094 0.800065 0.090 Uiso 0.501(11) 1 calc R U P B 2
C66 C 0.0518(6) 0.2856(5) 0.8127(6) 0.075(4) Uani 0.501(11) 1 d G U P B 2
H66 H 0.052447 0.282256 0.855156 0.090 Uiso 0.501(11) 1 calc R U P B 2
O2 O 0.8291(6) 0.6497(3) 0.4631(6) 0.060(3) Uani 0.99(2) 1 d D U P A 2
C2 C 0.7793(8) 0.6780(4) 0.4773(9) 0.074(4) Uani 0.99(2) 1 d D U P A 2
H2A H 0.773036 0.692688 0.440676 0.089 Uiso 0.99(2) 1 calc R U P A 2
H2B H 0.815511 0.691771 0.507277 0.089 Uiso 0.99(2) 1 calc R U P A 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
I11 Co11 2.5617(16) . ?
I12 Co11 2.5513(16) . ?
I13 Co12 2.519(2) . ?
I14 Co12 2.528(2) . ?
I15 Co13 2.540(2) . ?
I16 Co13 2.519(2) . ?
Co11 N101 2.003(10) . ?
Co11 N102 1.990(10) . ?
Co12 N103 1.983(10) . ?
Co12 N104 1.994(13) . ?
Co13 N105 1.996(14) . ?
Co13 N106 1.994(11) . ?
N101 C101 1.325(16) . ?
N101 C112 1.388(16) . ?
N102 C102 1.388(15) . ?
N102 C107 1.367(16) . ?
N103 C103 1.388(17) . ?
N103 C108 1.390(16) . ?
N104 C104 1.374(17) . ?
N104 C109 1.399(19) . ?
N105 C105 1.319(17) . ?
N105 C110 1.378(19) . ?
N106 C106 1.303(17) . ?
N106 C111 1.386(17) . ?
C117 H117 0.9500 . ?
C117 C111 1.383(19) . ?
C117 C123 1.39(2) . ?
C118 H118 0.9500 . ?
C118 C112 1.367(19) . ?
C118 C124 1.390(19) . ?
C113 H113 0.9500 . ?
C113 C107 1.404(17) . ?
C113 C119 1.333(18) . ?
C114 H114 0.9500 . ?
C114 C108 1.376(18) . ?
C114 C120 1.412(18) . ?
C115 H115 0.9500 . ?
C115 C109 1.39(2) . ?
C115 C121 1.38(2) . ?
C116 H116 0.9500 . ?
C116 C110 1.43(2) . ?
C116 C122 1.42(2) . ?
N111 C129 1.170(13) . ?
N111 K31 3.131(13) . ?
N112 C130 1.155(13) . ?
N107 C125 1.146(13) . ?
N107 K21 3.245(13) . ?
N108 C126 1.160(12) . ?
N109 C127 1.146(13) . ?
N109 K41 4.093(14) . ?
N110 C128 1.138(14) . ?
C101 C102 1.417(16) . ?
C101 C106 1.382(17) . ?
C102 C103 1.437(17) . ?
C103 C104 1.428(19) . ?
C104 C105 1.404(17) . ?
C105 C106 1.435(18) . ?
C107 C108 1.447(16) . ?
C109 C110 1.357(19) . ?
C111 C112 1.434(18) . ?
C119 C120 1.429(18) . ?
C119 C125 1.427(13) . ?
C120 C126 1.420(13) . ?
C121 C122 1.354(18) . ?
C121 C127 1.433(14) . ?
C122 C128 1.413(14) . ?
C123 C124 1.404(19) . ?
C123 C129 1.417(14) . ?
C124 C130 1.432(13) . ?
K21 O201 2.8546(11) . ?
K21 O202 2.8511(11) . ?
K21 O203 2.7903(11) . ?
K21 O204 2.8297(11) . ?
K21 O205 2.8147(11) . ?
K21 O206 2.8251(11) . ?
K21 N201 3.0145(10) . ?
K21 N202 3.0038(10) . ?
K21 O2 2.851(10) . ?
O201 C202 1.2809(17) . ?
O201 C203 1.4170(19) . ?
O202 C204 1.3498(18) . ?
O202 C205 1.3552(17) . ?
O203 C208 1.4196(16) . ?
O203 C209 1.3579(18) . ?
O204 C210 1.3904(19) . ?
O204 C211 1.3308(16) . ?
O205 C214 1.3445(17) . ?
O205 C215 1.3902(16) . ?
O206 C216 1.3619(19) . ?
O206 C217 1.3565(17) . ?
N201 C201 1.4677(15) . ?
N201 C207 1.4791(15) . ?
N201 C213 1.4528(15) . ?
N202 C206 1.5026(16) . ?
N202 C212 1.5239(14) . ?
N202 C218 1.4108(15) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.540(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.439(2) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.4795(19) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.424(2) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C208 H20Q 0.9900 . ?
C208 H20R 0.9900 . ?
C208 O2 1.555(9) . ?
C209 H20S 0.9900 . ?
C209 H20T 0.9900 . ?
C209 C210 1.555(2) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C210 C2 1.486(10) . ?
C211 H21E 0.9900 . ?
C211 H21F 0.9900 . ?
C211 C212 1.516(2) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C213 C214 1.4580(19) . ?
C214 H21K 0.9900 . ?
C214 H21L 0.9900 . ?
C215 H21M 0.9900 . ?
C215 H21N 0.9900 . ?
C215 C216 1.476(2) . ?
C216 H21O 0.9900 . ?
C216 H21P 0.9900 . ?
C217 H21Q 0.9900 . ?
C217 H21R 0.9900 . ?
C217 C218 1.481(2) . ?
C218 H21S 0.9900 . ?
C218 H21T 0.9900 . ?
K31 O301 2.8546(11) . ?
K31 O302 2.8512(11) . ?
K31 O303 2.7903(11) . ?
K31 O304 2.8297(11) . ?
K31 O305 2.8147(11) . ?
K31 O306 2.8251(11) . ?
K31 N301 3.0145(10) . ?
K31 N302 3.0038(11) . ?
O301 C302 1.2809(17) . ?
O301 C303 1.4170(19) . ?
O302 C304 1.3497(18) . ?
O302 C305 1.3552(17) . ?
O303 C308 1.4196(16) . ?
O303 C309 1.3579(18) . ?
O304 C310 1.3903(19) . ?
O304 C311 1.3308(16) . ?
O305 C314 1.3445(17) . ?
O305 C315 1.3902(16) . ?
O306 C316 1.3619(18) . ?
O306 C317 1.3565(17) . ?
N301 C301 1.4677(15) . ?
N301 C307 1.4791(15) . ?
N301 C313 1.4528(15) . ?
N302 C306 1.5026(16) . ?
N302 C312 1.5239(14) . ?
N302 C318 1.4108(15) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.540(2) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.439(2) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.4795(19) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.424(2) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.555(2) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.516(2) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.4580(19) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.476(2) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.481(2) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
K41 O401 2.8546(11) . ?
K41 O402 2.8512(11) . ?
K41 O403 2.7903(11) . ?
K41 O404 2.8297(11) . ?
K41 O405 2.8147(11) . ?
K41 O406 2.8251(11) . ?
K41 N401 3.0145(10) . ?
K41 N402 3.0038(10) . ?
O401 C402 1.2809(17) . ?
O401 C403 1.4170(19) . ?
O402 C404 1.3498(18) . ?
O402 C405 1.3552(17) . ?
O403 C408 1.4196(16) . ?
O403 C409 1.3579(18) . ?
O404 C410 1.3903(19) . ?
O404 C411 1.3308(16) . ?
O405 C414 1.3445(17) . ?
O405 C415 1.3902(16) . ?
O406 C416 1.3619(18) . ?
O406 C417 1.3565(17) . ?
N401 C401 1.4677(15) . ?
N401 C407 1.4791(15) . ?
N401 C413 1.4528(15) . ?
N402 C406 1.5026(16) . ?
N402 C412 1.5239(14) . ?
N402 C418 1.4108(15) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 C402 1.540(2) . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C403 C404 1.439(2) . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.4795(19) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.424(2) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.555(2) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.516(2) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C413 C414 1.4580(19) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C415 C416 1.476(2) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C417 C418 1.481(2) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
Cl52 C52 1.7261 . ?
Cl51 C51 1.7303 . ?
C51 C52 1.3738 . ?
C51 C56 1.3873 . ?
C52 C53 1.3801 . ?
C53 H53 0.9500 . ?
C53 C54 1.3797 . ?
C54 H54 0.9500 . ?
C54 C55 1.3767 . ?
C55 H55 0.9500 . ?
C55 C56 1.3803 . ?
C56 H56 0.9500 . ?
Cl71 C71 1.7251 . ?
Cl72 C72 1.7287 . ?
C71 C72 1.3744 . ?
C71 C76 1.3778 . ?
C72 C73 1.3868 . ?
C73 H73 0.9500 . ?
C73 C74 1.3804 . ?
C74 H74 0.9500 . ?
C74 C75 1.3772 . ?
C75 H75 0.9500 . ?
C75 C76 1.3815 . ?
C76 H76 0.9500 . ?
Cl62 C62 1.7254 . ?
Cl61 C61 1.7288 . ?
C61 C62 1.3752 . ?
C61 C66 1.3881 . ?
C62 C63 1.3783 . ?
C63 H63 0.9500 . ?
C63 C64 1.3806 . ?
C64 H64 0.9500 . ?
C64 C65 1.3770 . ?
C65 H65 0.9500 . ?
C65 C66 1.3786 . ?
C66 H66 0.9500 . ?
O2 C2 1.336(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 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
I12 Co11 I11 121.73(6) . . ?
N101 Co11 I11 111.6(3) . . ?
N101 Co11 I12 112.1(3) . . ?
N102 Co11 I11 109.7(3) . . ?
N102 Co11 I12 111.1(3) . . ?
N102 Co11 N101 84.4(4) . . ?
I13 Co12 I14 113.04(9) . . ?
N103 Co12 I13 114.3(3) . . ?
N103 Co12 I14 116.3(3) . . ?
N103 Co12 N104 83.4(5) . . ?
N104 Co12 I13 111.9(3) . . ?
N104 Co12 I14 114.7(3) . . ?
I16 Co13 I15 111.94(9) . . ?
N105 Co13 I15 111.0(3) . . ?
N105 Co13 I16 115.7(3) . . ?
N106 Co13 I15 114.9(3) . . ?
N106 Co13 I16 117.7(3) . . ?
N106 Co13 N105 82.7(5) . . ?
C101 N101 Co11 113.1(9) . . ?
C101 N101 C112 114.0(11) . . ?
C112 N101 Co11 132.8(9) . . ?
C102 N102 Co11 107.0(8) . . ?
C107 N102 Co11 134.2(8) . . ?
C107 N102 C102 118.9(10) . . ?
C103 N103 Co12 111.4(8) . . ?
C103 N103 C108 115.3(11) . . ?
C108 N103 Co12 133.2(9) . . ?
C104 N104 Co12 112.9(10) . . ?
C104 N104 C109 112.2(13) . . ?
C109 N104 Co12 134.7(10) . . ?
C105 N105 Co13 110.8(10) . . ?
C105 N105 C110 114.0(14) . . ?
C110 N105 Co13 135.1(11) . . ?
C106 N106 Co13 112.0(10) . . ?
C106 N106 C111 116.9(11) . . ?
C111 N106 Co13 130.8(9) . . ?
C111 C117 H117 119.7 . . ?
C111 C117 C123 120.6(13) . . ?
C123 C117 H117 119.7 . . ?
C112 C118 H118 119.3 . . ?
C112 C118 C124 121.5(13) . . ?
C124 C118 H118 119.3 . . ?
C107 C113 H113 118.7 . . ?
C119 C113 H113 118.7 . . ?
C119 C113 C107 122.5(12) . . ?
C108 C114 H114 119.5 . . ?
C108 C114 C120 121.1(12) . . ?
C120 C114 H114 119.5 . . ?
C109 C115 H115 118.5 . . ?
C121 C115 H115 118.5 . . ?
C121 C115 C109 123.0(17) . . ?
C110 C116 H116 121.9 . . ?
C122 C116 H116 121.9 . . ?
C122 C116 C110 116.3(16) . . ?
C129 N111 K31 157.7(13) . . ?
C125 N107 K21 146.9(12) . . ?
C127 N109 K41 143.1(13) . . ?
N101 C101 C102 113.9(12) . . ?
N101 C101 C106 124.7(13) . . ?
C106 C101 C102 121.3(13) . . ?
N102 C102 C101 121.7(12) . . ?
N102 C102 C103 118.6(11) . . ?
C101 C102 C103 119.7(12) . . ?
N103 C103 C102 124.3(12) . . ?
N103 C103 C104 117.4(12) . . ?
C104 C103 C102 118.1(12) . . ?
N104 C104 C103 114.9(13) . . ?
N104 C104 C105 123.6(14) . . ?
C105 C104 C103 121.5(13) . . ?
N105 C105 C104 123.2(14) . . ?
N105 C105 C106 117.7(13) . . ?
C104 C105 C106 119.1(13) . . ?
N106 C106 C101 123.1(13) . . ?
N106 C106 C105 116.8(12) . . ?
C101 C106 C105 120.2(12) . . ?
N102 C107 C113 121.3(11) . . ?
N102 C107 C108 121.5(11) . . ?
C113 C107 C108 117.1(12) . . ?
N103 C108 C107 121.3(12) . . ?
C114 C108 N103 118.3(11) . . ?
C114 C108 C107 120.3(12) . . ?
C115 C109 N104 118.0(15) . . ?
C110 C109 N104 122.5(14) . . ?
C110 C109 C115 119.3(16) . . ?
N105 C110 C116 115.1(16) . . ?
C109 C110 N105 124.4(15) . . ?
C109 C110 C116 120.5(16) . . ?
N106 C111 C112 119.4(12) . . ?
C117 C111 N106 120.9(13) . . ?
C117 C111 C112 119.7(13) . . ?
N101 C112 C111 121.9(12) . . ?
C118 C112 N101 119.2(12) . . ?
C118 C112 C111 118.9(13) . . ?
C113 C119 C120 121.5(11) . . ?
C113 C119 C125 119.4(12) . . ?
C125 C119 C120 119.1(12) . . ?
C114 C120 C119 117.5(11) . . ?
C114 C120 C126 122.2(13) . . ?
C126 C120 C119 120.2(12) . . ?
C115 C121 C127 121.2(14) . . ?
C122 C121 C115 117.0(14) . . ?
C122 C121 C127 121.8(13) . . ?
C121 C122 C116 123.5(14) . . ?
C121 C122 C128 119.9(12) . . ?
C128 C122 C116 116.4(13) . . ?
C117 C123 C124 119.5(12) . . ?
C117 C123 C129 117.4(14) . . ?
C124 C123 C129 123.1(14) . . ?
C118 C124 C123 119.8(12) . . ?
C118 C124 C130 122.0(13) . . ?
C123 C124 C130 118.1(12) . . ?
N107 C125 C119 178.0(16) . . ?
N108 C126 C120 175.0(15) . . ?
N109 C127 C121 173(2) . . ?
N110 C128 C122 178.5(19) . . ?
N111 C129 C123 177.5(17) . . ?
N112 C130 C124 175.2(16) . . ?
O201 K21 N107 73.4(3) . . ?
O201 K21 N201 59.38(2) . . ?
O201 K21 N202 120.62(3) . . ?
O202 K21 N107 67.4(2) . . ?
O202 K21 O201 59.57(3) . . ?
O202 K21 N201 118.95(3) . . ?
O202 K21 N202 61.06(2) . . ?
O203 K21 N107 157.2(3) . . ?
O203 K21 O201 90.77(3) . . ?
O203 K21 O202 118.87(3) . . ?
O203 K21 O204 58.76(3) . . ?
O203 K21 O205 100.70(3) . . ?
O203 K21 O206 130.66(3) . . ?
O203 K21 N201 62.09(2) . . ?
O203 K21 N202 117.91(3) . . ?
O204 K21 N107 143.7(3) . . ?
O204 K21 O201 120.40(3) . . ?
O204 K21 O202 90.05(3) . . ?
O204 K21 N201 120.85(3) . . ?
O204 K21 N202 59.15(2) . . ?
O204 K21 O2 61.9(2) . . ?
O205 K21 N107 67.9(2) . . ?
O205 K21 O201 102.17(3) . . ?
O205 K21 O202 134.96(3) . . ?
O205 K21 O204 130.98(3) . . ?
O205 K21 O206 60.99(3) . . ?
O205 K21 N201 60.57(2) . . ?
O205 K21 N202 119.42(3) . . ?
O205 K21 O2 89.7(3) . . ?
O206 K21 N107 62.5(3) . . ?
O206 K21 O201 135.87(3) . . ?
O206 K21 O202 101.85(3) . . ?
O206 K21 O204 97.27(3) . . ?
O206 K21 N201 121.57(3) . . ?
O206 K21 N202 58.43(2) . . ?
O206 K21 O2 119.2(2) . . ?
N201 K21 N107 95.3(2) . . ?
N202 K21 N107 84.7(2) . . ?
N202 K21 N201 179.99(2) . . ?
O2 K21 N107 153.7(3) . . ?
O2 K21 O201 99.6(2) . . ?
O2 K21 O202 131.5(3) . . ?
O2 K21 N201 60.5(2) . . ?
O2 K21 N202 119.5(2) . . ?
C202 O201 K21 119.37(9) . . ?
C202 O201 C203 113.61(12) . . ?
C203 O201 K21 113.75(7) . . ?
C204 O202 K21 116.61(8) . . ?
C204 O202 C205 120.24(11) . . ?
C205 O202 K21 119.51(10) . . ?
C208 O203 K21 118.19(8) . . ?
C209 O203 K21 116.74(9) . . ?
C209 O203 C208 117.63(11) . . ?
C210 O204 K21 114.85(8) . . ?
C211 O204 K21 122.82(9) . . ?
C211 O204 C210 109.43(11) . . ?
C214 O205 K21 118.83(9) . . ?
C214 O205 C215 116.19(11) . . ?
C215 O205 K21 115.02(8) . . ?
C216 O206 K21 114.43(7) . . ?
C217 O206 K21 117.41(8) . . ?
C217 O206 C216 121.41(12) . . ?
C201 N201 K21 108.37(7) . . ?
C201 N201 C207 101.64(5) . . ?
C207 N201 K21 107.99(7) . . ?
C213 N201 K21 106.43(7) . . ?
C213 N201 C201 118.08(6) . . ?
C213 N201 C207 113.91(6) . . ?
C206 N202 K21 108.80(7) . . ?
C206 N202 C212 101.98(5) . . ?
C212 N202 K21 106.75(7) . . ?
C218 N202 K21 112.59(7) . . ?
C218 N202 C206 114.44(6) . . ?
C218 N202 C212 111.51(6) . . ?
N201 C201 H20A 108.6 . . ?
N201 C201 H20B 108.6 . . ?
N201 C201 C202 114.81(10) . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 H20A 108.6 . . ?
C202 C201 H20B 108.6 . . ?
O201 C202 C201 109.85(13) . . ?
O201 C202 H20C 109.7 . . ?
O201 C202 H20D 109.7 . . ?
C201 C202 H20C 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
O201 C203 H20E 109.0 . . ?
O201 C203 H20F 109.0 . . ?
O201 C203 C204 112.97(15) . . ?
H20E C203 H20F 107.8 . . ?
C204 C203 H20E 109.0 . . ?
C204 C203 H20F 109.0 . . ?
O202 C204 C203 116.35(13) . . ?
O202 C204 H20G 108.2 . . ?
O202 C204 H20H 108.2 . . ?
C203 C204 H20G 108.2 . . ?
C203 C204 H20H 108.2 . . ?
H20G C204 H20H 107.4 . . ?
O202 C205 H20I 108.5 . . ?
O202 C205 H20J 108.5 . . ?
O202 C205 C206 115.13(12) . . ?
H20I C205 H20J 107.5 . . ?
C206 C205 H20I 108.5 . . ?
C206 C205 H20J 108.5 . . ?
N202 C206 H20K 107.8 . . ?
N202 C206 H20L 107.8 . . ?
C205 C206 N202 118.07(12) . . ?
C205 C206 H20K 107.8 . . ?
C205 C206 H20L 107.8 . . ?
H20K C206 H20L 107.1 . . ?
N201 C207 H20M 107.4 . . ?
N201 C207 H20N 107.4 . . ?
H20M C207 H20N 106.9 . . ?
C208 C207 N201 119.63(13) . . ?
C208 C207 H20M 107.4 . . ?
C208 C207 H20N 107.4 . . ?
O203 C208 C207 117.96(12) . . ?
O203 C208 H20O 107.8 . . ?
O203 C208 H20P 107.8 . . ?
C207 C208 H20O 107.8 . . ?
C207 C208 H20P 107.8 . . ?
C207 C208 H20Q 111.1 . . ?
C207 C208 H20R 111.1 . . ?
C207 C208 O2 103.1(5) . . ?
H20O C208 H20P 107.2 . . ?
H20Q C208 H20R 109.1 . . ?
O2 C208 H20Q 111.1 . . ?
O2 C208 H20R 111.1 . . ?
O203 C209 H20S 110.5 . . ?
O203 C209 H20T 110.5 . . ?
O203 C209 C210 106.23(14) . . ?
H20S C209 H20T 108.7 . . ?
C210 C209 H20S 110.5 . . ?
C210 C209 H20T 110.5 . . ?
O204 C210 C209 106.49(15) . . ?
O204 C210 H21A 110.4 . . ?
O204 C210 H21B 110.4 . . ?
O204 C210 H21C 106.1 . . ?
O204 C210 H21D 106.1 . . ?
O204 C210 C2 124.8(6) . . ?
C209 C210 H21A 110.4 . . ?
C209 C210 H21B 110.4 . . ?
H21A C210 H21B 108.6 . . ?
H21C C210 H21D 106.3 . . ?
C2 C210 H21C 106.1 . . ?
C2 C210 H21D 106.1 . . ?
O204 C211 H21E 111.0 . . ?
O204 C211 H21F 111.0 . . ?
O204 C211 C212 103.94(13) . . ?
H21E C211 H21F 109.0 . . ?
C212 C211 H21E 111.0 . . ?
C212 C211 H21F 111.0 . . ?
N202 C212 H21G 108.2 . . ?
N202 C212 H21H 108.2 . . ?
C211 C212 N202 116.50(12) . . ?
C211 C212 H21G 108.2 . . ?
C211 C212 H21H 108.2 . . ?
H21G C212 H21H 107.3 . . ?
N201 C213 H21I 107.5 . . ?
N201 C213 H21J 107.5 . . ?
N201 C213 C214 119.09(13) . . ?
H21I C213 H21J 107.0 . . ?
C214 C213 H21I 107.5 . . ?
C214 C213 H21J 107.5 . . ?
O205 C214 C213 112.23(13) . . ?
O205 C214 H21K 109.2 . . ?
O205 C214 H21L 109.2 . . ?
C213 C214 H21K 109.2 . . ?
C213 C214 H21L 109.2 . . ?
H21K C214 H21L 107.9 . . ?
O205 C215 H21M 109.2 . . ?
O205 C215 H21N 109.2 . . ?
O205 C215 C216 111.99(13) . . ?
H21M C215 H21N 107.9 . . ?
C216 C215 H21M 109.2 . . ?
C216 C215 H21N 109.2 . . ?
O206 C216 C215 118.05(16) . . ?
O206 C216 H21O 107.8 . . ?
O206 C216 H21P 107.8 . . ?
C215 C216 H21O 107.8 . . ?
C215 C216 H21P 107.8 . . ?
H21O C216 H21P 107.1 . . ?
O206 C217 H21Q 109.0 . . ?
O206 C217 H21R 109.0 . . ?
O206 C217 C218 113.05(14) . . ?
H21Q C217 H21R 107.8 . . ?
C218 C217 H21Q 109.0 . . ?
C218 C217 H21R 109.0 . . ?
N202 C218 C217 111.86(10) . . ?
N202 C218 H21S 109.2 . . ?
N202 C218 H21T 109.2 . . ?
C217 C218 H21S 109.2 . . ?
C217 C218 H21T 109.2 . . ?
H21S C218 H21T 107.9 . . ?
O301 K31 N111 67.4(3) . . ?
O301 K31 N301 59.38(2) . . ?
O301 K31 N302 120.62(3) . . ?
O302 K31 N111 67.0(3) . . ?
O302 K31 O301 59.57(3) . . ?
O302 K31 N301 118.95(3) . . ?
O302 K31 N302 61.06(2) . . ?
O303 K31 N111 151.3(3) . . ?
O303 K31 O301 90.77(3) . . ?
O303 K31 O302 118.87(3) . . ?
O303 K31 O304 58.76(3) . . ?
O303 K31 O305 100.70(3) . . ?
O303 K31 O306 130.66(3) . . ?
O303 K31 N301 62.09(2) . . ?
O303 K31 N302 117.91(3) . . ?
O304 K31 N111 148.4(3) . . ?
O304 K31 O301 120.40(3) . . ?
O304 K31 O302 90.05(3) . . ?
O304 K31 N301 120.85(3) . . ?
O304 K31 N302 59.15(2) . . ?
O305 K31 N111 68.0(3) . . ?
O305 K31 O301 102.17(3) . . ?
O305 K31 O302 134.96(3) . . ?
O305 K31 O304 130.98(3) . . ?
O305 K31 O306 60.99(3) . . ?
O305 K31 N301 60.57(2) . . ?
O305 K31 N302 119.42(3) . . ?
O306 K31 N111 68.5(3) . . ?
O306 K31 O301 135.87(3) . . ?
O306 K31 O302 101.85(3) . . ?
O306 K31 O304 97.27(3) . . ?
O306 K31 N301 121.57(3) . . ?
O306 K31 N302 58.43(2) . . ?
N301 K31 N111 90.0(3) . . ?
N302 K31 N111 90.0(3) . . ?
N302 K31 N301 179.99(2) . . ?
C302 O301 K31 119.37(9) . . ?
C302 O301 C303 113.61(12) . . ?
C303 O301 K31 113.75(7) . . ?
C304 O302 K31 116.61(8) . . ?
C304 O302 C305 120.25(11) . . ?
C305 O302 K31 119.51(10) . . ?
C308 O303 K31 118.19(8) . . ?
C309 O303 K31 116.74(9) . . ?
C309 O303 C308 117.63(11) . . ?
C310 O304 K31 114.85(8) . . ?
C311 O304 K31 122.82(9) . . ?
C311 O304 C310 109.43(11) . . ?
C314 O305 K31 118.83(9) . . ?
C314 O305 C315 116.19(11) . . ?
C315 O305 K31 115.02(8) . . ?
C316 O306 K31 114.43(7) . . ?
C317 O306 K31 117.41(8) . . ?
C317 O306 C316 121.41(12) . . ?
C301 N301 K31 108.37(7) . . ?
C301 N301 C307 101.64(5) . . ?
C307 N301 K31 107.99(7) . . ?
C313 N301 K31 106.43(7) . . ?
C313 N301 C301 118.08(6) . . ?
C313 N301 C307 113.91(6) . . ?
C306 N302 K31 108.80(7) . . ?
C306 N302 C312 101.98(5) . . ?
C312 N302 K31 106.75(7) . . ?
C318 N302 K31 112.59(7) . . ?
C318 N302 C306 114.44(6) . . ?
C318 N302 C312 111.51(6) . . ?
N301 C301 H30A 108.6 . . ?
N301 C301 H30B 108.6 . . ?
N301 C301 C302 114.81(10) . . ?
H30A C301 H30B 107.5 . . ?
C302 C301 H30A 108.6 . . ?
C302 C301 H30B 108.6 . . ?
O301 C302 C301 109.85(13) . . ?
O301 C302 H30C 109.7 . . ?
O301 C302 H30D 109.7 . . ?
C301 C302 H30C 109.7 . . ?
C301 C302 H30D 109.7 . . ?
H30C C302 H30D 108.2 . . ?
O301 C303 H30E 109.0 . . ?
O301 C303 H30F 109.0 . . ?
O301 C303 C304 112.97(15) . . ?
H30E C303 H30F 107.8 . . ?
C304 C303 H30E 109.0 . . ?
C304 C303 H30F 109.0 . . ?
O302 C304 C303 116.35(13) . . ?
O302 C304 H30G 108.2 . . ?
O302 C304 H30H 108.2 . . ?
C303 C304 H30G 108.2 . . ?
C303 C304 H30H 108.2 . . ?
H30G C304 H30H 107.4 . . ?
O302 C305 H30I 108.5 . . ?
O302 C305 H30J 108.5 . . ?
O302 C305 C306 115.13(12) . . ?
H30I C305 H30J 107.5 . . ?
C306 C305 H30I 108.5 . . ?
C306 C305 H30J 108.5 . . ?
N302 C306 H30K 107.8 . . ?
N302 C306 H30L 107.8 . . ?
C305 C306 N302 118.07(12) . . ?
C305 C306 H30K 107.8 . . ?
C305 C306 H30L 107.8 . . ?
H30K C306 H30L 107.1 . . ?
N301 C307 H30M 107.4 . . ?
N301 C307 H30N 107.4 . . ?
H30M C307 H30N 106.9 . . ?
C308 C307 N301 119.63(13) . . ?
C308 C307 H30M 107.4 . . ?
C308 C307 H30N 107.4 . . ?
O303 C308 C307 117.96(12) . . ?
O303 C308 H30O 107.8 . . ?
O303 C308 H30P 107.8 . . ?
C307 C308 H30O 107.8 . . ?
C307 C308 H30P 107.8 . . ?
H30O C308 H30P 107.2 . . ?
O303 C309 H30Q 110.5 . . ?
O303 C309 H30R 110.5 . . ?
O303 C309 C310 106.23(14) . . ?
H30Q C309 H30R 108.7 . . ?
C310 C309 H30Q 110.5 . . ?
C310 C309 H30R 110.5 . . ?
O304 C310 C309 106.48(15) . . ?
O304 C310 H31A 110.4 . . ?
O304 C310 H31B 110.4 . . ?
C309 C310 H31A 110.4 . . ?
C309 C310 H31B 110.4 . . ?
H31A C310 H31B 108.6 . . ?
O304 C311 H31C 111.0 . . ?
O304 C311 H31D 111.0 . . ?
O304 C311 C312 103.94(13) . . ?
H31C C311 H31D 109.0 . . ?
C312 C311 H31C 111.0 . . ?
C312 C311 H31D 111.0 . . ?
N302 C312 H31E 108.2 . . ?
N302 C312 H31F 108.2 . . ?
C311 C312 N302 116.50(12) . . ?
C311 C312 H31E 108.2 . . ?
C311 C312 H31F 108.2 . . ?
H31E C312 H31F 107.3 . . ?
N301 C313 H31G 107.5 . . ?
N301 C313 H31H 107.5 . . ?
N301 C313 C314 119.09(13) . . ?
H31G C313 H31H 107.0 . . ?
C314 C313 H31G 107.5 . . ?
C314 C313 H31H 107.5 . . ?
O305 C314 C313 112.23(13) . . ?
O305 C314 H31I 109.2 . . ?
O305 C314 H31J 109.2 . . ?
C313 C314 H31I 109.2 . . ?
C313 C314 H31J 109.2 . . ?
H31I C314 H31J 107.9 . . ?
O305 C315 H31K 109.2 . . ?
O305 C315 H31L 109.2 . . ?
O305 C315 C316 111.99(13) . . ?
H31K C315 H31L 107.9 . . ?
C316 C315 H31K 109.2 . . ?
C316 C315 H31L 109.2 . . ?
O306 C316 C315 118.05(17) . . ?
O306 C316 H31M 107.8 . . ?
O306 C316 H31N 107.8 . . ?
C315 C316 H31M 107.8 . . ?
C315 C316 H31N 107.8 . . ?
H31M C316 H31N 107.1 . . ?
O306 C317 H31O 109.0 . . ?
O306 C317 H31P 109.0 . . ?
O306 C317 C318 113.05(14) . . ?
H31O C317 H31P 107.8 . . ?
C318 C317 H31O 109.0 . . ?
C318 C317 H31P 109.0 . . ?
N302 C318 C317 111.86(10) . . ?
N302 C318 H31Q 109.2 . . ?
N302 C318 H31R 109.2 . . ?
C317 C318 H31Q 109.2 . . ?
C317 C318 H31R 109.2 . . ?
H31Q C318 H31R 107.9 . . ?
O401 K41 N109 135.0(2) . . ?
O401 K41 N401 59.38(2) . . ?
O401 K41 N402 120.62(3) . . ?
O402 K41 N109 163.3(2) . . ?
O402 K41 O401 59.57(3) . . ?
O402 K41 N401 118.95(3) . . ?
O402 K41 N402 61.06(2) . . ?
O403 K41 N109 59.9(2) . . ?
O403 K41 O401 90.77(3) . . ?
O403 K41 O402 118.87(3) . . ?
O403 K41 O404 58.76(3) . . ?
O403 K41 O405 100.70(3) . . ?
O403 K41 O406 130.66(3) . . ?
O403 K41 N401 62.09(2) . . ?
O403 K41 N402 117.91(3) . . ?
O404 K41 N109 75.2(2) . . ?
O404 K41 O401 120.40(3) . . ?
O404 K41 O402 90.05(3) . . ?
O404 K41 N401 120.85(3) . . ?
O404 K41 N402 59.15(2) . . ?
O405 K41 N109 57.0(2) . . ?
O405 K41 O401 102.17(3) . . ?
O405 K41 O402 134.96(3) . . ?
O405 K41 O404 130.98(3) . . ?
O405 K41 O406 60.99(3) . . ?
O405 K41 N401 60.57(2) . . ?
O405 K41 N402 119.42(3) . . ?
O406 K41 N109 73.0(2) . . ?
O406 K41 O401 135.87(3) . . ?
O406 K41 O402 101.85(3) . . ?
O406 K41 O404 97.27(3) . . ?
O406 K41 N401 121.57(3) . . ?
O406 K41 N402 58.43(2) . . ?
N401 K41 N109 76.2(2) . . ?
N402 K41 N109 103.8(2) . . ?
N402 K41 N401 179.99(2) . . ?
C402 O401 K41 119.37(9) . . ?
C402 O401 C403 113.61(12) . . ?
C403 O401 K41 113.75(7) . . ?
C404 O402 K41 116.61(8) . . ?
C404 O402 C405 120.24(11) . . ?
C405 O402 K41 119.51(10) . . ?
C408 O403 K41 118.19(8) . . ?
C409 O403 K41 116.74(9) . . ?
C409 O403 C408 117.63(11) . . ?
C410 O404 K41 114.85(8) . . ?
C411 O404 K41 122.82(9) . . ?
C411 O404 C410 109.43(11) . . ?
C414 O405 K41 118.83(9) . . ?
C414 O405 C415 116.19(11) . . ?
C415 O405 K41 115.02(8) . . ?
C416 O406 K41 114.43(7) . . ?
C417 O406 K41 117.41(8) . . ?
C417 O406 C416 121.41(12) . . ?
C401 N401 K41 108.37(7) . . ?
C401 N401 C407 101.64(5) . . ?
C407 N401 K41 107.99(7) . . ?
C413 N401 K41 106.43(7) . . ?
C413 N401 C401 118.08(6) . . ?
C413 N401 C407 113.91(6) . . ?
C406 N402 K41 108.80(6) . . ?
C406 N402 C412 101.98(5) . . ?
C412 N402 K41 106.75(7) . . ?
C418 N402 K41 112.59(7) . . ?
C418 N402 C406 114.44(6) . . ?
C418 N402 C412 111.51(6) . . ?
N401 C401 H40A 108.6 . . ?
N401 C401 H40B 108.6 . . ?
N401 C401 C402 114.81(10) . . ?
H40A C401 H40B 107.5 . . ?
C402 C401 H40A 108.6 . . ?
C402 C401 H40B 108.6 . . ?
O401 C402 C401 109.85(13) . . ?
O401 C402 H40C 109.7 . . ?
O401 C402 H40D 109.7 . . ?
C401 C402 H40C 109.7 . . ?
C401 C402 H40D 109.7 . . ?
H40C C402 H40D 108.2 . . ?
O401 C403 H40E 109.0 . . ?
O401 C403 H40F 109.0 . . ?
O401 C403 C404 112.97(15) . . ?
H40E C403 H40F 107.8 . . ?
C404 C403 H40E 109.0 . . ?
C404 C403 H40F 109.0 . . ?
O402 C404 C403 116.35(13) . . ?
O402 C404 H40G 108.2 . . ?
O402 C404 H40H 108.2 . . ?
C403 C404 H40G 108.2 . . ?
C403 C404 H40H 108.2 . . ?
H40G C404 H40H 107.4 . . ?
O402 C405 H40I 108.5 . . ?
O402 C405 H40J 108.5 . . ?
O402 C405 C406 115.13(12) . . ?
H40I C405 H40J 107.5 . . ?
C406 C405 H40I 108.5 . . ?
C406 C405 H40J 108.5 . . ?
N402 C406 H40K 107.8 . . ?
N402 C406 H40L 107.8 . . ?
C405 C406 N402 118.07(12) . . ?
C405 C406 H40K 107.8 . . ?
C405 C406 H40L 107.8 . . ?
H40K C406 H40L 107.1 . . ?
N401 C407 H40M 107.4 . . ?
N401 C407 H40N 107.4 . . ?
H40M C407 H40N 106.9 . . ?
C408 C407 N401 119.63(13) . . ?
C408 C407 H40M 107.4 . . ?
C408 C407 H40N 107.4 . . ?
O403 C408 C407 117.96(12) . . ?
O403 C408 H40O 107.8 . . ?
O403 C408 H40P 107.8 . . ?
C407 C408 H40O 107.8 . . ?
C407 C408 H40P 107.8 . . ?
H40O C408 H40P 107.2 . . ?
O403 C409 H40Q 110.5 . . ?
O403 C409 H40R 110.5 . . ?
O403 C409 C410 106.23(14) . . ?
H40Q C409 H40R 108.7 . . ?
C410 C409 H40Q 110.5 . . ?
C410 C409 H40R 110.5 . . ?
O404 C410 C409 106.49(15) . . ?
O404 C410 H41A 110.4 . . ?
O404 C410 H41B 110.4 . . ?
C409 C410 H41A 110.4 . . ?
C409 C410 H41B 110.4 . . ?
H41A C410 H41B 108.6 . . ?
O404 C411 H41C 111.0 . . ?
O404 C411 H41D 111.0 . . ?
O404 C411 C412 103.94(13) . . ?
H41C C411 H41D 109.0 . . ?
C412 C411 H41C 111.0 . . ?
C412 C411 H41D 111.0 . . ?
N402 C412 H41E 108.2 . . ?
N402 C412 H41F 108.2 . . ?
C411 C412 N402 116.51(12) . . ?
C411 C412 H41E 108.2 . . ?
C411 C412 H41F 108.2 . . ?
H41E C412 H41F 107.3 . . ?
N401 C413 H41G 107.5 . . ?
N401 C413 H41H 107.5 . . ?
N401 C413 C414 119.09(13) . . ?
H41G C413 H41H 107.0 . . ?
C414 C413 H41G 107.5 . . ?
C414 C413 H41H 107.5 . . ?
O405 C414 C413 112.23(13) . . ?
O405 C414 H41I 109.2 . . ?
O405 C414 H41J 109.2 . . ?
C413 C414 H41I 109.2 . . ?
C413 C414 H41J 109.2 . . ?
H41I C414 H41J 107.9 . . ?
O405 C415 H41K 109.2 . . ?
O405 C415 H41L 109.2 . . ?
O405 C415 C416 111.99(13) . . ?
H41K C415 H41L 107.9 . . ?
C416 C415 H41K 109.2 . . ?
C416 C415 H41L 109.2 . . ?
O406 C416 C415 118.05(16) . . ?
O406 C416 H41M 107.8 . . ?
O406 C416 H41N 107.8 . . ?
C415 C416 H41M 107.8 . . ?
C415 C416 H41N 107.8 . . ?
H41M C416 H41N 107.1 . . ?
O406 C417 H41O 109.0 . . ?
O406 C417 H41P 109.0 . . ?
O406 C417 C418 113.05(14) . . ?
H41O C417 H41P 107.8 . . ?
C418 C417 H41O 109.0 . . ?
C418 C417 H41P 109.0 . . ?
N402 C418 C417 111.86(10) . . ?
N402 C418 H41Q 109.2 . . ?
N402 C418 H41R 109.2 . . ?
C417 C418 H41Q 109.2 . . ?
C417 C418 H41R 109.2 . . ?
H41Q C418 H41R 107.9 . . ?
C52 C51 Cl51 121.1 . . ?
C52 C51 C56 120.0 . . ?
C56 C51 Cl51 118.9 . . ?
C51 C52 Cl52 121.6 . . ?
C51 C52 C53 120.3 . . ?
C53 C52 Cl52 118.1 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.8 . . ?
C55 C56 H56 120.1 . . ?
C72 C71 Cl71 121.6 . . ?
C72 C71 C76 120.3 . . ?
C76 C71 Cl71 118.1 . . ?
C71 C72 Cl72 121.2 . . ?
C71 C72 C73 120.1 . . ?
C73 C72 Cl72 118.8 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8 . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.8 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.5 . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 119.6 . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C62 C61 Cl61 121.2 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 Cl61 118.9 . . ?
C61 C62 Cl62 121.5 . . ?
C61 C62 C63 120.3 . . ?
C63 C62 Cl62 118.2 . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.5 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.8 . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.8 . . ?
C65 C66 H66 120.1 . . ?
C208 O2 K21 109.8(5) . . ?
C2 O2 K21 119.4(8) . . ?
C2 O2 C208 111.1(10) . . ?
C210 C2 H2A 107.7 . . ?
C210 C2 H2B 107.7 . . ?
O2 C2 C210 118.3(11) . . ?
O2 C2 H2A 107.7 . . ?
O2 C2 H2B 107.7 . . ?
H2A C2 H2B 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
Co11 N101 C101 C102 0.1(13) . . . . ?
Co11 N101 C101 C106 176.3(9) . . . . ?
Co11 N101 C112 C118 4.1(17) . . . . ?
Co11 N101 C112 C111 -178.1(8) . . . . ?
Co11 N102 C102 C101 0.1(14) . . . . ?
Co11 N102 C102 C103 -178.6(8) . . . . ?
Co11 N102 C107 C113 3.4(17) . . . . ?
Co11 N102 C107 C108 178.7(8) . . . . ?
Co12 N103 C103 C102 175.5(9) . . . . ?
Co12 N103 C103 C104 1.0(13) . . . . ?
Co12 N103 C108 C114 2.7(17) . . . . ?
Co12 N103 C108 C107 -175.0(8) . . . . ?
Co12 N104 C104 C103 2.2(13) . . . . ?
Co12 N104 C104 C105 -179.0(10) . . . . ?
Co12 N104 C109 C115 0.6(18) . . . . ?
Co12 N104 C109 C110 175.3(10) . . . . ?
Co13 N105 C105 C104 179.1(10) . . . . ?
Co13 N105 C105 C106 1.5(13) . . . . ?
Co13 N105 C110 C116 -0.4(18) . . . . ?
Co13 N105 C110 C109 179.1(10) . . . . ?
Co13 N106 C106 C101 -177.8(9) . . . . ?
Co13 N106 C106 C105 1.1(13) . . . . ?
Co13 N106 C111 C117 -5.8(17) . . . . ?
Co13 N106 C111 C112 173.7(8) . . . . ?
N101 C101 C102 N102 -0.1(18) . . . . ?
N101 C101 C102 C103 178.6(9) . . . . ?
N101 C101 C106 N106 3.3(19) . . . . ?
N101 C101 C106 C105 -175.6(11) . . . . ?
N102 C102 C103 N103 -0.2(17) . . . . ?
N102 C102 C103 C104 174.4(10) . . . . ?
N102 C107 C108 N103 0.6(17) . . . . ?
N102 C107 C108 C114 -177.1(11) . . . . ?
N103 C103 C104 N104 -2.1(16) . . . . ?
N103 C103 C104 C105 179.0(11) . . . . ?
N104 C104 C105 N105 2(2) . . . . ?
N104 C104 C105 C106 179.6(10) . . . . ?
N104 C109 C110 N105 3(2) . . . . ?
N104 C109 C110 C116 -177.2(10) . . . . ?
N105 C105 C106 N106 -1.8(16) . . . . ?
N105 C105 C106 C101 177.1(11) . . . . ?
N106 C111 C112 N101 2.9(17) . . . . ?
N106 C111 C112 C118 -179.3(10) . . . . ?
C117 C111 C112 N101 -177.7(10) . . . . ?
C117 C111 C112 C118 0.1(17) . . . . ?
C117 C123 C124 C118 0.3(18) . . . . ?
C117 C123 C124 C130 -175.9(12) . . . . ?
C113 C107 C108 N103 176.1(10) . . . . ?
C113 C107 C108 C114 -1.5(17) . . . . ?
C113 C119 C120 C114 -2.5(17) . . . . ?
C113 C119 C120 C126 -180.0(11) . . . . ?
C115 C109 C110 N105 177.9(11) . . . . ?
C115 C109 C110 C116 -3(2) . . . . ?
C115 C121 C122 C116 6(2) . . . . ?
C115 C121 C122 C128 -179.2(13) . . . . ?
C101 N101 C112 C118 179.0(10) . . . . ?
C101 N101 C112 C111 -3.2(16) . . . . ?
C101 C102 C103 N103 -178.9(11) . . . . ?
C101 C102 C103 C104 -4.3(17) . . . . ?
C102 N102 C107 C113 -178.0(10) . . . . ?
C102 N102 C107 C108 -2.6(16) . . . . ?
C102 C101 C106 N106 179.1(11) . . . . ?
C102 C101 C106 C105 0.3(18) . . . . ?
C102 C103 C104 N104 -177.0(10) . . . . ?
C102 C103 C104 C105 4.1(18) . . . . ?
C103 N103 C108 C114 179.3(10) . . . . ?
C103 N103 C108 C107 1.6(16) . . . . ?
C103 C104 C105 N105 -179.2(10) . . . . ?
C103 C104 C105 C106 -2(2) . . . . ?
C104 N104 C109 C115 -174.2(11) . . . . ?
C104 N104 C109 C110 0.5(18) . . . . ?
C104 C105 C106 N106 -179.5(11) . . . . ?
C104 C105 C106 C101 -0.6(18) . . . . ?
C105 N105 C110 C116 176.2(11) . . . . ?
C105 N105 C110 C109 -4(2) . . . . ?
C106 N106 C111 C117 -178.8(11) . . . . ?
C106 N106 C111 C112 0.6(16) . . . . ?
C106 C101 C102 N102 -176.4(9) . . . . ?
C106 C101 C102 C103 2.3(19) . . . . ?
C107 N102 C102 C101 -178.9(11) . . . . ?
C107 N102 C102 C103 2.4(15) . . . . ?
C107 C113 C119 C120 2.6(19) . . . . ?
C107 C113 C119 C125 -178.5(11) . . . . ?
C108 N103 C103 C102 -1.8(16) . . . . ?
C108 N103 C103 C104 -176.4(10) . . . . ?
C108 C114 C120 C119 0.4(18) . . . . ?
C108 C114 C120 C126 177.8(11) . . . . ?
C109 N104 C104 C103 178.2(10) . . . . ?
C109 N104 C104 C105 -3.0(18) . . . . ?
C109 C115 C121 C122 -5(2) . . . . ?
C109 C115 C121 C127 177.9(14) . . . . ?
C110 N105 C105 C104 1.6(18) . . . . ?
C110 N105 C105 C106 -176.0(10) . . . . ?
C110 C116 C122 C121 -6(2) . . . . ?
C110 C116 C122 C128 179.3(13) . . . . ?
C111 N106 C106 C101 -3.5(17) . . . . ?
C111 N106 C106 C105 175.4(10) . . . . ?
C111 C117 C123 C124 1.6(19) . . . . ?
C111 C117 C123 C129 -175.7(12) . . . . ?
C112 N101 C101 C102 -175.9(10) . . . . ?
C112 N101 C101 C106 0.3(17) . . . . ?
C112 C118 C124 C123 -2.1(18) . . . . ?
C112 C118 C124 C130 174.0(12) . . . . ?
C119 C113 C107 N102 175.0(11) . . . . ?
C119 C113 C107 C108 -0.6(17) . . . . ?
C120 C114 C108 N103 -176.1(10) . . . . ?
C120 C114 C108 C107 1.6(18) . . . . ?
C121 C115 C109 N104 177.8(12) . . . . ?
C121 C115 C109 C110 3(2) . . . . ?
C122 C116 C110 N105 -176.6(11) . . . . ?
C122 C116 C110 C109 4(2) . . . . ?
C123 C117 C111 N106 177.6(11) . . . . ?
C123 C117 C111 C112 -1.8(18) . . . . ?
C124 C118 C112 N101 179.8(10) . . . . ?
C124 C118 C112 C111 1.9(17) . . . . ?
C125 C119 C120 C114 178.6(11) . . . . ?
C125 C119 C120 C126 1.2(17) . . . . ?
C127 C121 C122 C116 -176.5(13) . . . . ?
C127 C121 C122 C128 -2(3) . . . . ?
C129 C123 C124 C118 177.5(12) . . . . ?
C129 C123 C124 C130 1.2(19) . . . . ?
K21 O201 C202 C201 51.15(14) . . . . ?
K21 O201 C203 C204 -44.14(15) . . . . ?
K21 O202 C204 C203 -34.6(2) . . . . ?
K21 O202 C205 C206 38.0(2) . . . . ?
K21 O203 C208 C207 32.9(2) . . . . ?
K21 O203 C209 C210 -53.0(2) . . . . ?
K21 O204 C210 C209 -50.19(18) . . . . ?
K21 O204 C210 C2 -9.8(10) . . . . ?
K21 O204 C211 C212 52.41(17) . . . . ?
K21 O205 C214 C213 43.7(2) . . . . ?
K21 O205 C215 C216 -42.1(2) . . . . ?
K21 O206 C216 C215 -34.2(2) . . . . ?
K21 O206 C217 C218 50.42(16) . . . . ?
K21 N201 C201 C202 39.74(11) . . . . ?
K21 N201 C207 C208 33.67(13) . . . . ?
K21 N201 C213 C214 39.46(14) . . . . ?
K21 N202 C206 C205 35.46(14) . . . . ?
K21 N202 C212 C211 43.57(11) . . . . ?
K21 N202 C218 C217 38.79(11) . . . . ?
K21 O2 C2 C210 -6(2) . . . . ?
O201 C203 C204 O202 54.3(2) . . . . ?
O202 C205 C206 N202 -51.4(2) . . . . ?
O203 C209 C210 O204 68.0(2) . . . . ?
O204 C210 C2 O2 11(2) . . . . ?
O204 C211 C212 N202 -63.92(17) . . . . ?
O205 C215 C216 O206 53.0(3) . . . . ?
O206 C217 C218 N202 -60.80(16) . . . . ?
N201 C201 C202 O201 -62.81(15) . . . . ?
N201 C207 C208 O203 -47.4(2) . . . . ?
N201 C207 C208 O2 -67.7(5) . . . . ?
N201 C213 C214 O205 -58.9(2) . . . . ?
C201 N201 C207 C208 -80.24(15) . . . . ?
C201 N201 C213 C214 161.45(15) . . . . ?
C202 O201 C203 C204 174.87(14) . . . . ?
C203 O201 C202 C201 -170.24(11) . . . . ?
C204 O202 C205 C206 -164.23(17) . . . . ?
C205 O202 C204 C203 166.95(18) . . . . ?
C206 N202 C212 C211 157.65(12) . . . . ?
C206 N202 C218 C217 -86.14(14) . . . . ?
C207 N201 C201 C202 153.36(12) . . . . ?
C207 N201 C213 C214 -79.42(17) . . . . ?
C207 C208 O2 K21 64.8(5) . . . . ?
C207 C208 O2 C2 -160.9(10) . . . . ?
C208 O203 C209 C210 157.63(17) . . . . ?
C208 O2 C2 C210 -135.6(12) . . . . ?
C209 O203 C208 C207 -178.17(18) . . . . ?
C210 O204 C211 C212 -168.31(14) . . . . ?
C211 O204 C210 C209 166.99(16) . . . . ?
C211 O204 C210 C2 -152.6(9) . . . . ?
C212 N202 C206 C205 -77.09(16) . . . . ?
C212 N202 C218 C217 158.76(12) . . . . ?
C213 N201 C201 C202 -81.26(15) . . . . ?
C213 N201 C207 C208 151.66(14) . . . . ?
C214 O205 C215 C216 172.5(2) . . . . ?
C215 O205 C214 C213 -172.33(18) . . . . ?
C216 O206 C217 C218 -159.99(14) . . . . ?
C217 O206 C216 C215 175.39(16) . . . . ?
C218 N202 C206 C205 162.37(14) . . . . ?
C218 N202 C212 C211 -79.79(15) . . . . ?
K31 O301 C302 C301 51.14(14) . . . . ?
K31 O301 C303 C304 -44.15(15) . . . . ?
K31 O302 C304 C303 -34.6(2) . . . . ?
K31 O302 C305 C306 38.0(2) . . . . ?
K31 O303 C308 C307 32.9(2) . . . . ?
K31 O303 C309 C310 -52.9(2) . . . . ?
K31 O304 C310 C309 -50.19(18) . . . . ?
K31 O304 C311 C312 52.41(17) . . . . ?
K31 O305 C314 C313 43.7(2) . . . . ?
K31 O305 C315 C316 -42.1(2) . . . . ?
K31 O306 C316 C315 -34.2(2) . . . . ?
K31 O306 C317 C318 50.42(16) . . . . ?
K31 N301 C301 C302 39.74(11) . . . . ?
K31 N301 C307 C308 33.67(13) . . . . ?
K31 N301 C313 C314 39.45(14) . . . . ?
K31 N302 C306 C305 35.45(14) . . . . ?
K31 N302 C312 C311 43.57(11) . . . . ?
K31 N302 C318 C317 38.79(11) . . . . ?
O301 C303 C304 O302 54.3(2) . . . . ?
O302 C305 C306 N302 -51.4(2) . . . . ?
O303 C309 C310 O304 68.0(2) . . . . ?
O304 C311 C312 N302 -63.91(17) . . . . ?
O305 C315 C316 O306 53.0(3) . . . . ?
O306 C317 C318 N302 -60.80(16) . . . . ?
N301 C301 C302 O301 -62.81(15) . . . . ?
N301 C307 C308 O303 -47.4(2) . . . . ?
N301 C313 C314 O305 -58.9(2) . . . . ?
C301 N301 C307 C308 147.57(14) . . . . ?
C301 N301 C313 C314 -82.53(17) . . . . ?
C302 O301 C303 C304 174.86(14) . . . . ?
C303 O301 C302 C301 -170.24(11) . . . . ?
C304 O302 C305 C306 -164.22(17) . . . . ?
C305 O302 C304 C303 166.95(18) . . . . ?
C306 N302 C312 C311 -70.51(14) . . . . ?
C306 N302 C318 C317 163.72(12) . . . . ?
C307 N301 C301 C302 -73.89(13) . . . . ?
C307 N301 C313 C314 158.34(15) . . . . ?
C308 O303 C309 C310 157.64(17) . . . . ?
C309 O303 C308 C307 -178.17(18) . . . . ?
C310 O304 C311 C312 -168.31(14) . . . . ?
C311 O304 C310 C309 166.98(16) . . . . ?
C312 N302 C306 C305 148.00(15) . . . . ?
C312 N302 C318 C317 -81.18(14) . . . . ?
C313 N301 C301 C302 160.74(12) . . . . ?
C313 N301 C307 C308 -84.33(16) . . . . ?
C314 O305 C315 C316 172.5(2) . . . . ?
C315 O305 C314 C313 -172.32(18) . . . . ?
C316 O306 C317 C318 -159.98(14) . . . . ?
C317 O306 C316 C315 175.38(16) . . . . ?
C318 N302 C306 C305 -91.45(16) . . . . ?
C318 N302 C312 C311 166.92(12) . . . . ?
K41 O401 C402 C401 -51.15(14) . . . . ?
K41 O401 C403 C404 44.14(15) . . . . ?
K41 O402 C404 C403 34.6(2) . . . . ?
K41 O402 C405 C406 -38.0(2) . . . . ?
K41 O403 C408 C407 -32.9(2) . . . . ?
K41 O403 C409 C410 53.0(2) . . . . ?
K41 O404 C410 C409 50.18(18) . . . . ?
K41 O404 C411 C412 -52.41(17) . . . . ?
K41 O405 C414 C413 -43.7(2) . . . . ?
K41 O405 C415 C416 42.1(2) . . . . ?
K41 O406 C416 C415 34.2(2) . . . . ?
K41 O406 C417 C418 -50.42(16) . . . . ?
K41 N401 C401 C402 -39.74(11) . . . . ?
K41 N401 C407 C408 -33.67(13) . . . . ?
K41 N401 C413 C414 -39.46(14) . . . . ?
K41 N402 C406 C405 -35.46(14) . . . . ?
K41 N402 C412 C411 -43.57(11) . . . . ?
K41 N402 C418 C417 -38.79(11) . . . . ?
O401 C403 C404 O402 -54.3(2) . . . . ?
O402 C405 C406 N402 51.4(2) . . . . ?
O403 C409 C410 O404 -68.0(2) . . . . ?
O404 C411 C412 N402 63.91(17) . . . . ?
O405 C415 C416 O406 -53.0(3) . . . . ?
O406 C417 C418 N402 60.80(16) . . . . ?
N401 C401 C402 O401 62.81(15) . . . . ?
N401 C407 C408 O403 47.4(2) . . . . ?
N401 C413 C414 O405 58.9(2) . . . . ?
C401 N401 C407 C408 80.23(15) . . . . ?
C401 N401 C413 C414 -161.45(15) . . . . ?
C402 O401 C403 C404 -174.87(14) . . . . ?
C403 O401 C402 C401 170.24(11) . . . . ?
C404 O402 C405 C406 164.23(17) . . . . ?
C405 O402 C404 C403 -166.95(18) . . . . ?
C406 N402 C412 C411 -157.64(12) . . . . ?
C406 N402 C418 C417 86.14(14) . . . . ?
C407 N401 C401 C402 -153.36(12) . . . . ?
C407 N401 C413 C414 79.42(17) . . . . ?
C408 O403 C409 C410 -157.63(17) . . . . ?
C409 O403 C408 C407 178.18(18) . . . . ?
C410 O404 C411 C412 168.31(14) . . . . ?
C411 O404 C410 C409 -166.99(16) . . . . ?
C412 N402 C406 C405 77.09(16) . . . . ?
C412 N402 C418 C417 -158.76(12) . . . . ?
C413 N401 C401 C402 81.26(15) . . . . ?
C413 N401 C407 C408 -151.66(14) . . . . ?
C414 O405 C415 C416 -172.5(2) . . . . ?
C415 O405 C414 C413 172.33(18) . . . . ?
C416 O406 C417 C418 159.99(14) . . . . ?
C417 O406 C416 C415 -175.39(16) . . . . ?
C418 N402 C406 C405 -162.37(14) . . . . ?
C418 N402 C412 C411 79.79(15) . . . . ?
Cl52 C52 C53 C54 179.0 . . . . ?
Cl51 C51 C52 Cl52 -0.7 . . . . ?
Cl51 C51 C52 C53 178.9 . . . . ?
Cl51 C51 C56 C55 -178.6 . . . . ?
C51 C52 C53 C54 -0.6 . . . . ?
C52 C51 C56 C55 0.5 . . . . ?
C52 C53 C54 C55 1.0 . . . . ?
C53 C54 C55 C56 -0.7 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C56 C51 C52 Cl52 -179.7 . . . . ?
C56 C51 C52 C53 -0.2 . . . . ?
Cl71 C71 C72 Cl72 -0.5 . . . . ?
Cl71 C71 C72 C73 -179.6 . . . . ?
Cl71 C71 C76 C75 178.8 . . . . ?
Cl72 C72 C73 C74 -178.5 . . . . ?
C71 C72 C73 C74 0.6 . . . . ?
C72 C71 C76 C75 -0.5 . . . . ?
C72 C73 C74 C75 -0.1 . . . . ?
C73 C74 C75 C76 -0.7 . . . . ?
C74 C75 C76 C71 1.0 . . . . ?
C76 C71 C72 Cl72 178.8 . . . . ?
C76 C71 C72 C73 -0.3 . . . . ?
Cl62 C62 C63 C64 179.0 . . . . ?
Cl61 C61 C62 Cl62 -0.8 . . . . ?
Cl61 C61 C62 C63 178.8 . . . . ?
Cl61 C61 C66 C65 -178.5 . . . . ?
C61 C62 C63 C64 -0.6 . . . . ?
C62 C61 C66 C65 0.3 . . . . ?
C62 C63 C64 C65 1.0 . . . . ?
C63 C64 C65 C66 -0.8 . . . . ?
C64 C65 C66 C61 0.1 . . . . ?
C66 C61 C62 Cl62 -179.6 . . . . ?
C66 C61 C62 C63 -0.1 . . . . ?

