# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1361_int1
_database_code_depnum_ccdc_archive 'CCDC 2117284'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_chemical_oxdiff_formula         'C242  H220  N22  O22  '
_diffrn_orient_matrix_UB_11      0.0282768000
_diffrn_orient_matrix_UB_12      -0.0138514000
_diffrn_orient_matrix_UB_13      0.0322224000
_diffrn_orient_matrix_UB_21      0.0074436000
_diffrn_orient_matrix_UB_22      0.0334778000
_diffrn_orient_matrix_UB_23      0.0145215000
_diffrn_orient_matrix_UB_31      -0.0465943000
_diffrn_orient_matrix_UB_32      -0.0030661000
_diffrn_orient_matrix_UB_33      0.0126414000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C82 H80 Cl20 Fe K2 N14 O12'
_chemical_formula_moiety         'C70 H72 Cl16 Fe K2 N14 O12, 2(C6 H4 Cl2)'
_chemical_formula_weight         2296.65
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.206
_oxdiff_exptl_absorpt_empirical_full_min 0.894
_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                   13.18320(10)
_cell_length_b                   19.5040(2)
_cell_length_c                   19.3262(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0440(10)
_cell_angle_gamma                90
_cell_volume                     4859.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    111(8)
_cell_measurement_reflns_used    26991
_cell_measurement_theta_min      1.8900
_cell_measurement_theta_max      29.4440
_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    1.569
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      111(8)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 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    -18.00  31.00   1.00  120.00    --   11.89  57.00  60.00   49
  2  ω     48.00  76.00   1.00  120.00    --   11.89  57.00  60.00   28
  3  ω    -30.00  -4.00   1.00  120.00    --  -12.20 -57.00-150.00   26
  4  ω    -48.00  12.00   1.00  120.00    --  -12.20 -57.00 -30.00   60
  5  ω    -78.00   9.00   1.00  120.00    --  -12.20 -57.00 120.00   87
  6  ω     -4.00  45.00   1.00  120.00    --  -12.20  57.00-180.00   49
  7  ω    -37.00  60.00   1.00  120.00    --  -12.20  57.00 -90.00   97
;
_diffrn_reflns_number            52980
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         29.690
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12195
_reflns_number_gt                10260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.2708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12195
_refine_ls_number_parameters     665
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0622
0 1 -1 0.0601
0 1 1 0.0798
0 -1 -1 0.0881
-2 0 1 0.2363
2 0 -1 0.2279
0 0 1 0.0627
0 0 -1 0.0627

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0004 -0.9985 0.9984 0.0460 -0.0189 0.0157
-0.0004 0.9985 -0.9984 -0.0460 0.0189 -0.0157
0.0003 0.9984 0.9984 0.0184 0.0479 0.0095
-0.0003 -0.9984 -0.9984 -0.0184 -0.0479 -0.0095
-1.9969 -0.0007 0.9989 -0.0243 -0.0004 0.1057
1.9969 0.0007 -0.9989 0.0243 0.0004 -0.1057
0.0003 -0.0001 0.9984 0.0322 0.0145 0.0126
-0.0003 0.0001 -0.9984 -0.0322 -0.0145 -0.0126

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C41 \\sim C42 \\sim
C43 \\sim C44 \\sim C45 \\sim C46: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(C31) \\sim Ueq, Uanis(Cl31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(Cl32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(Cl41) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(Cl42) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq, : with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Same fragment restrains
{Cl31, Cl32, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl41, Cl42, C41, C42, C43, C44, C45, C46}
4. Others
 Sof(Cl41)=Sof(Cl42)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=1-FVAR(1)
 Sof(Cl31)=Sof(Cl32)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=
 Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.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)
5.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C36(H36), C43(H43), C44(H44), C45(H45), C46(H46)
;

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
Fe01 Fe 0.500000 0.500000 0.500000 0.01103(6) Uani 1 2 d S . P . .
K21 K 0.70660(3) 0.49423(2) 0.79268(2) 0.01684(7) Uani 1 1 d . . . . .
Cl11 Cl 0.15591(3) 0.57565(2) 0.66398(2) 0.02260(9) Uani 1 1 d . . . . .
Cl12 Cl 0.10028(3) 0.72830(2) 0.67962(2) 0.02051(8) Uani 1 1 d . . . . .
Cl13 Cl 0.21690(4) 0.84258(2) 0.61710(3) 0.02912(10) Uani 1 1 d . . . . .
Cl14 Cl 0.38293(4) 0.80591(2) 0.53133(3) 0.04139(14) Uani 1 1 d . . . . .
Cl15 Cl 0.54913(3) 0.80819(2) 0.43112(2) 0.02376(9) Uani 1 1 d . . . . .
Cl16 Cl 0.71771(3) 0.85151(2) 0.34956(2) 0.02169(9) Uani 1 1 d . . . . .
Cl17 Cl 0.85506(3) 0.74121(2) 0.29742(2) 0.02543(9) Uani 1 1 d . . . . .
Cl18 Cl 0.83156(3) 0.58865(2) 0.33040(2) 0.02482(9) Uani 1 1 d . . . . .
O201 O 0.83168(9) 0.58899(6) 0.74764(7) 0.0237(3) Uani 1 1 d . . . . .
O202 O 0.63185(9) 0.63022(6) 0.76726(6) 0.0234(2) Uani 1 1 d . . . . .
O203 O 0.86737(9) 0.47935(6) 0.92478(6) 0.0248(3) Uani 1 1 d . . . . .
O204 O 0.65633(9) 0.50376(6) 0.93637(6) 0.0241(3) Uani 1 1 d . . . . .
O205 O 0.74973(9) 0.36137(6) 0.74296(6) 0.0224(2) Uani 1 1 d . . . . .
O206 O 0.54071(9) 0.40575(6) 0.74598(6) 0.0239(3) Uani 1 1 d . . . . .
N114 N 0.42859(9) 0.42818(6) 0.54052(6) 0.0126(2) Uani 1 1 d . . . . .
N115 N 0.30937(10) 0.49624(6) 0.59155(7) 0.0139(2) Uani 1 1 d . . . . .
N116 N 0.41637(9) 0.56884(6) 0.53473(6) 0.0125(2) Uani 1 1 d . . . . .
N117 N 0.48376(10) 0.67225(7) 0.49169(6) 0.0146(3) Uani 1 1 d . . . . .
N118 N 0.66637(11) 0.50434(7) 0.64100(8) 0.0232(3) Uani 1 1 d . . . . .
N201 N 0.92848(10) 0.45575(7) 0.78849(7) 0.0216(3) Uani 1 1 d . . . . .
N202 N 0.48786(10) 0.53299(8) 0.81570(7) 0.0206(3) Uani 1 1 d . . . . .
C101 C 0.35080(11) 0.43775(8) 0.57703(7) 0.0134(3) Uani 1 1 d . . . . .
C102 C 0.34057(11) 0.55624(8) 0.57211(7) 0.0129(3) Uani 1 1 d . . . . .
C103 C 0.29602(11) 0.62104(8) 0.58933(8) 0.0136(3) Uani 1 1 d . . . . .
C104 C 0.21962(11) 0.63755(8) 0.62698(8) 0.0149(3) Uani 1 1 d . . . . .
C105 C 0.19536(11) 0.70620(8) 0.63459(8) 0.0158(3) Uani 1 1 d . . . . .
C106 C 0.24692(12) 0.75791(8) 0.60538(9) 0.0186(3) Uani 1 1 d . . . . .
C107 C 0.32264(12) 0.74139(8) 0.56760(9) 0.0189(3) Uani 1 1 d . . . . .
C108 C 0.34718(11) 0.67277(8) 0.55987(8) 0.0150(3) Uani 1 1 d . . . . .
C109 C 0.42213(11) 0.63830(8) 0.52559(8) 0.0138(3) Uani 1 1 d . . . . .
C110 C 0.55177(11) 0.64072(8) 0.46117(8) 0.0132(3) Uani 1 1 d . . . . .
C111 C 0.61933(11) 0.67790(8) 0.42290(7) 0.0139(3) Uani 1 1 d . . . . .
C112 C 0.62887(12) 0.74692(8) 0.40702(8) 0.0148(3) Uani 1 1 d . . . . .
C113 C 0.70326(12) 0.76649(8) 0.36904(8) 0.0152(3) Uani 1 1 d . . . . .
C114 C 0.76571(12) 0.71673(8) 0.34594(8) 0.0166(3) Uani 1 1 d . . . . .
C115 C 0.75490(12) 0.64771(8) 0.36092(8) 0.0164(3) Uani 1 1 d . . . . .
C116 C 0.68123(11) 0.62842(8) 0.39953(8) 0.0140(3) Uani 1 1 d . . . . .
C117 C 0.60565(12) 0.50422(7) 0.58931(8) 0.0149(3) Uani 1 1 d . . . . .
C201 C 0.95931(14) 0.50542(9) 0.73962(10) 0.0257(4) Uani 1 1 d . . . . .
H20A H 0.921187 0.494846 0.691031 0.031 Uiso 1 1 calc R U . . .
H20B H 1.034200 0.499506 0.740663 0.031 Uiso 1 1 calc R U . . .
C202 C 0.93985(13) 0.57932(9) 0.75558(10) 0.0246(4) Uani 1 1 d . . . . .
H20C H 0.975614 0.590684 0.804528 0.030 Uiso 1 1 calc R U . . .
H20D H 0.967035 0.609758 0.722690 0.030 Uiso 1 1 calc R U . . .
C203 C 0.80304(14) 0.65820(9) 0.75448(10) 0.0270(4) Uani 1 1 d . . . . .
H20E H 0.843427 0.688472 0.729172 0.032 Uiso 1 1 calc R U . . .
H20F H 0.817879 0.671543 0.805016 0.032 Uiso 1 1 calc R U . . .
C204 C 0.68944(14) 0.66573(9) 0.72369(10) 0.0271(4) Uani 1 1 d . . . . .
H20G H 0.670217 0.714869 0.721006 0.033 Uiso 1 1 calc R U . . .
H20H H 0.673224 0.646564 0.675201 0.033 Uiso 1 1 calc R U . . .
C205 C 0.52513(13) 0.62381(9) 0.73363(9) 0.0236(3) Uani 1 1 d . . . . .
H20I H 0.516944 0.588828 0.695747 0.028 Uiso 1 1 calc R U . . .
H20J H 0.498704 0.668079 0.712065 0.028 Uiso 1 1 calc R U . . .
C206 C 0.46497(13) 0.60286(9) 0.78865(9) 0.0245(4) Uani 1 1 d . . . . .
H20K H 0.480768 0.635410 0.828762 0.029 Uiso 1 1 calc R U . . .
H20L H 0.389893 0.606343 0.767806 0.029 Uiso 1 1 calc R U . . .
C207 C 0.99769(13) 0.46004(10) 0.85833(10) 0.0277(4) Uani 1 1 d . . . . .
H20M H 1.018568 0.508408 0.868164 0.033 Uiso 1 1 calc R U . . .
H20N H 1.061192 0.433109 0.857825 0.033 Uiso 1 1 calc R U . . .
C208 C 0.94819(13) 0.43375(10) 0.91690(9) 0.0265(4) Uani 1 1 d . . . . .
H20O H 0.919714 0.387237 0.905134 0.032 Uiso 1 1 calc R U . . .
H20P H 1.000604 0.431091 0.961698 0.032 Uiso 1 1 calc R U . . .
C209 C 0.82328(13) 0.45970(9) 0.98305(9) 0.0241(4) Uani 1 1 d . . . . .
H20Q H 0.878160 0.456911 1.026585 0.029 Uiso 1 1 calc R U . . .
H20R H 0.790421 0.414018 0.974131 0.029 Uiso 1 1 calc R U . . .
C210 C 0.74384(14) 0.51183(10) 0.99238(9) 0.0248(4) Uani 1 1 d . . . . .
H21A H 0.723646 0.505023 1.038445 0.030 Uiso 1 1 calc R U . . .
H21B H 0.772656 0.558621 0.991468 0.030 Uiso 1 1 calc R U . . .
C211 C 0.57820(14) 0.55334(10) 0.93920(9) 0.0261(4) Uani 1 1 d . . . . .
H21C H 0.599219 0.598695 0.923952 0.031 Uiso 1 1 calc R U . . .
H21D H 0.566985 0.557513 0.988107 0.031 Uiso 1 1 calc R U . . .
C212 C 0.48045(13) 0.52943(11) 0.89030(9) 0.0276(4) Uani 1 1 d . . . . .
H21E H 0.465980 0.481536 0.902179 0.033 Uiso 1 1 calc R U . . .
H21F H 0.421684 0.558177 0.897609 0.033 Uiso 1 1 calc R U . . .
C213 C 0.92981(13) 0.38577(9) 0.75995(10) 0.0268(4) Uani 1 1 d . . . . .
H21G H 0.938797 0.352643 0.799570 0.032 Uiso 1 1 calc R U . . .
H21H H 0.990273 0.381123 0.737325 0.032 Uiso 1 1 calc R U . . .
C214 C 0.83274(14) 0.36772(9) 0.70664(10) 0.0264(4) Uani 1 1 d . . . . .
H21I H 0.816844 0.404030 0.670189 0.032 Uiso 1 1 calc R U . . .
H21J H 0.842641 0.323982 0.682906 0.032 Uiso 1 1 calc R U . . .
C215 C 0.65681(14) 0.33795(9) 0.69727(9) 0.0242(4) Uani 1 1 d . . . . .
H21K H 0.667267 0.291294 0.679821 0.029 Uiso 1 1 calc R U . . .
H21L H 0.637945 0.368896 0.655981 0.029 Uiso 1 1 calc R U . . .
C216 C 0.57188(13) 0.33713(9) 0.73824(9) 0.0234(3) Uani 1 1 d . . . . .
H21M H 0.512406 0.309839 0.712713 0.028 Uiso 1 1 calc R U . . .
H21N H 0.597236 0.316134 0.785314 0.028 Uiso 1 1 calc R U . . .
C217 C 0.45585(13) 0.41071(9) 0.78081(9) 0.0237(4) Uani 1 1 d . . . . .
H21O H 0.478711 0.398644 0.831424 0.028 Uiso 1 1 calc R U . . .
H21P H 0.400026 0.378670 0.759023 0.028 Uiso 1 1 calc R U . . .
C218 C 0.41642(13) 0.48359(10) 0.77353(9) 0.0257(4) Uani 1 1 d . . . . .
H21Q H 0.404403 0.497111 0.723103 0.031 Uiso 1 1 calc R U . . .
H21R H 0.348969 0.485643 0.788318 0.031 Uiso 1 1 calc R U . . .
Cl31 Cl 0.89229(16) 0.81906(9) 0.52701(10) 0.0666(5) Uani 0.6065(17) 1 d D U P
A 1
Cl32 Cl 1.05217(9) 0.73751(8) 0.45828(6) 0.0748(5) Uani 0.6065(17) 1 d D U P A
1
C31 C 0.8962(7) 0.7320(4) 0.5301(5) 0.0478(18) Uani 0.6065(17) 1 d D U P A 1
C32 C 0.9667(7) 0.6955(4) 0.5014(5) 0.0463(15) Uani 0.6065(17) 1 d D U P A 1
C33 C 0.9748(7) 0.6255(4) 0.5035(6) 0.0477(15) Uani 0.6065(17) 1 d D U P A 1
H33 H 1.025001 0.601921 0.483593 0.057 Uiso 0.6065(17) 1 calc R U P A 1
C34 C 0.9055(8) 0.5906(3) 0.5362(7) 0.0472(17) Uani 0.6065(17) 1 d D U P A 1
H34 H 0.911479 0.542163 0.540513 0.057 Uiso 0.6065(17) 1 calc R U P A 1
C35 C 0.8279(7) 0.6232(4) 0.5631(6) 0.040(2) Uani 0.6065(17) 1 d D U P A 1
H35 H 0.778263 0.598478 0.582495 0.049 Uiso 0.6065(17) 1 calc R U P A 1
C36 C 0.8282(7) 0.6937(4) 0.5595(5) 0.043(2) Uani 0.6065(17) 1 d D U P A 1
H36 H 0.777734 0.717744 0.578670 0.052 Uiso 0.6065(17) 1 calc R U P A 1
Cl41 Cl 0.75758(13) 0.75962(7) 0.58547(7) 0.0487(5) Uani 0.3935(17) 1 d D U P A
2
Cl42 Cl 0.9326(3) 0.8072(2) 0.50678(17) 0.1054(16) Uani 0.3935(17) 1 d D U P A
2
C41 C 0.8384(9) 0.7016(4) 0.5597(7) 0.038(4) Uani 0.3935(17) 1 d D U P A 2
C42 C 0.9109(8) 0.7210(4) 0.5215(7) 0.043(3) Uani 0.3935(17) 1 d D U P A 2
C43 C 0.9749(9) 0.6759(5) 0.4968(8) 0.060(4) Uani 0.3935(17) 1 d D U P A 2
H43 H 1.028198 0.691311 0.474176 0.072 Uiso 0.3935(17) 1 calc R U P A 2
C44 C 0.9578(10) 0.6065(4) 0.5066(8) 0.062(4) Uani 0.3935(17) 1 d D U P A 2
H44 H 0.998689 0.574055 0.487959 0.074 Uiso 0.3935(17) 1 calc R U P A 2
C45 C 0.8837(11) 0.5822(3) 0.5425(9) 0.047(3) Uani 0.3935(17) 1 d D U P A 2
H45 H 0.870451 0.534722 0.546897 0.056 Uiso 0.3935(17) 1 calc R U P A 2
C46 C 0.8309(10) 0.6322(4) 0.5712(8) 0.034(3) Uani 0.3935(17) 1 d D U P A 2
H46 H 0.786113 0.617722 0.600993 0.041 Uiso 0.3935(17) 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
Fe01 N114 1.9414(12) . ?
Fe01 N114 1.9414(12) 3_666 ?
Fe01 N116 1.9436(12) 3_666 ?
Fe01 N116 1.9436(12) . ?
Fe01 C117 1.9806(16) 3_666 ?
Fe01 C117 1.9806(16) . ?
K21 O201 2.7370(12) . ?
K21 O202 2.8363(12) . ?
K21 O203 2.9725(12) . ?
K21 O205 2.8618(12) . ?
K21 O206 2.7842(12) . ?
K21 N118 2.8747(15) . ?
Cl11 C104 1.7103(15) . ?
Cl12 C105 1.7231(15) . ?
Cl13 C106 1.7241(16) . ?
Cl14 C107 1.7143(16) . ?
Cl15 C112 1.7188(15) . ?
Cl16 C113 1.7198(15) . ?
Cl17 C114 1.7191(15) . ?
Cl18 C115 1.7160(15) . ?
O201 C202 1.415(2) . ?
O201 C203 1.415(2) . ?
O202 C204 1.425(2) . ?
O202 C205 1.427(2) . ?
O203 C208 1.420(2) . ?
O203 C209 1.424(2) . ?
O204 C210 1.416(2) . ?
O204 C211 1.422(2) . ?
O205 C214 1.423(2) . ?
O205 C215 1.428(2) . ?
O206 C216 1.417(2) . ?
O206 C217 1.424(2) . ?
N114 C101 1.3736(18) . ?
N114 C110 1.3703(19) 3_666 ?
N115 C101 1.3199(19) . ?
N115 C102 1.3209(19) . ?
N116 C102 1.3718(18) . ?
N116 C109 1.3705(19) . ?
N117 C109 1.3228(19) . ?
N117 C110 1.3230(19) . ?
N118 C117 1.142(2) . ?
N201 C201 1.468(2) . ?
N201 C207 1.465(2) . ?
N201 C213 1.474(2) . ?
N202 C206 1.468(2) . ?
N202 C212 1.467(2) . ?
N202 C218 1.469(2) . ?
C101 C116 1.459(2) 3_666 ?
C102 C103 1.461(2) . ?
C103 C104 1.3976(19) . ?
C103 C108 1.399(2) . ?
C104 C105 1.392(2) . ?
C105 C106 1.399(2) . ?
C106 C107 1.392(2) . ?
C107 C108 1.392(2) . ?
C108 C109 1.463(2) . ?
C110 C111 1.463(2) . ?
C111 C112 1.392(2) . ?
C111 C116 1.398(2) . ?
C112 C113 1.395(2) . ?
C113 C114 1.404(2) . ?
C114 C115 1.391(2) . ?
C115 C116 1.394(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.507(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.499(3) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.509(2) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.509(2) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.497(2) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.504(3) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.508(3) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.500(2) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.510(3) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
Cl31 C31 1.699(8) . ?
Cl32 C32 1.739(7) . ?
C31 C32 1.377(12) . ?
C31 C36 1.378(11) . ?
C32 C33 1.370(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C36 H36 0.9500 . ?
Cl41 C41 1.699(8) . ?
Cl42 C42 1.739(7) . ?
C41 C42 1.376(12) . ?
C41 C46 1.378(11) . ?
C42 C43 1.371(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(10) . ?
C46 H46 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
N114 Fe01 N114 180.00(6) . 3_666 ?
N114 Fe01 N116 89.92(5) 3_666 . ?
N114 Fe01 N116 90.08(5) 3_666 3_666 ?
N114 Fe01 N116 90.08(5) . . ?
N114 Fe01 N116 89.92(5) . 3_666 ?
N114 Fe01 C117 90.55(6) 3_666 . ?
N114 Fe01 C117 89.45(5) 3_666 3_666 ?
N114 Fe01 C117 90.54(6) . 3_666 ?
N114 Fe01 C117 89.46(5) . . ?
N116 Fe01 N116 180.0 . 3_666 ?
N116 Fe01 C117 89.04(6) 3_666 . ?
N116 Fe01 C117 90.96(6) 3_666 3_666 ?
N116 Fe01 C117 89.04(6) . 3_666 ?
N116 Fe01 C117 90.96(6) . . ?
C117 Fe01 C117 180.00(8) . 3_666 ?
O201 K21 O202 61.58(3) . . ?
O201 K21 O203 88.29(4) . . ?
O201 K21 O205 109.24(4) . . ?
O201 K21 O206 143.13(4) . . ?
O201 K21 N118 67.95(4) . . ?
O202 K21 O203 113.57(4) . . ?
O202 K21 O205 151.02(4) . . ?
O202 K21 N118 77.04(4) . . ?
O205 K21 O203 92.52(4) . . ?
O205 K21 N118 74.16(4) . . ?
O206 K21 O202 107.60(4) . . ?
O206 K21 O203 126.08(4) . . ?
O206 K21 O205 61.81(3) . . ?
O206 K21 N118 75.32(4) . . ?
N118 K21 O203 146.02(4) . . ?
C202 O201 K21 122.41(10) . . ?
C202 O201 C203 113.55(13) . . ?
C203 O201 K21 115.10(10) . . ?
C204 O202 K21 110.36(9) . . ?
C204 O202 C205 111.69(13) . . ?
C205 O202 K21 105.72(9) . . ?
C208 O203 K21 112.68(10) . . ?
C208 O203 C209 110.83(13) . . ?
C209 O203 K21 111.72(9) . . ?
C210 O204 K21 114.41(10) . . ?
C210 O204 C211 112.09(13) . . ?
C211 O204 K21 112.35(9) . . ?
C214 O205 K21 108.29(9) . . ?
C214 O205 C215 111.82(13) . . ?
C215 O205 K21 107.01(9) . . ?
C216 O206 K21 113.21(9) . . ?
C216 O206 C217 112.81(13) . . ?
C217 O206 K21 116.49(10) . . ?
C101 N114 Fe01 125.88(10) . . ?
C110 N114 Fe01 126.03(10) 3_666 . ?
C110 N114 C101 108.08(12) 3_666 . ?
C101 N115 C102 122.55(13) . . ?
C102 N116 Fe01 125.89(10) . . ?
C109 N116 Fe01 125.99(10) . . ?
C109 N116 C102 108.12(12) . . ?
C109 N117 C110 122.12(13) . . ?
C117 N118 K21 146.94(12) . . ?
C201 N201 K21 104.57(10) . . ?
C201 N201 C213 110.10(13) . . ?
C207 N201 K21 112.30(10) . . ?
C207 N201 C201 110.61(14) . . ?
C207 N201 C213 110.12(14) . . ?
C213 N201 K21 109.01(10) . . ?
C206 N202 K21 107.65(9) . . ?
C206 N202 C218 110.54(13) . . ?
C212 N202 K21 112.59(10) . . ?
C212 N202 C206 110.06(14) . . ?
C212 N202 C218 110.35(14) . . ?
C218 N202 K21 105.55(9) . . ?
N114 C101 C116 109.56(13) . 3_666 ?
N115 C101 N114 127.81(13) . . ?
N115 C101 C116 122.61(13) . 3_666 ?
N115 C102 N116 127.79(13) . . ?
N115 C102 C103 122.54(13) . . ?
N116 C102 C103 109.67(12) . . ?
C104 C103 C102 133.27(14) . . ?
C104 C103 C108 120.45(14) . . ?
C108 C103 C102 106.27(12) . . ?
C103 C104 Cl11 121.68(12) . . ?
C105 C104 Cl11 119.42(11) . . ?
C105 C104 C103 118.89(13) . . ?
C104 C105 Cl12 120.10(11) . . ?
C104 C105 C106 120.60(13) . . ?
C106 C105 Cl12 119.29(12) . . ?
C105 C106 Cl13 119.55(12) . . ?
C107 C106 Cl13 119.99(12) . . ?
C107 C106 C105 120.45(14) . . ?
C106 C107 Cl14 119.28(12) . . ?
C106 C107 C108 119.14(14) . . ?
C108 C107 Cl14 121.58(12) . . ?
C103 C108 C109 106.35(13) . . ?
C107 C108 C103 120.46(13) . . ?
C107 C108 C109 133.19(14) . . ?
N116 C109 C108 109.58(12) . . ?
N117 C109 N116 127.95(13) . . ?
N117 C109 C108 122.48(14) . . ?
N114 C110 C111 109.64(12) 3_666 . ?
N117 C110 N114 127.97(13) . 3_666 ?
N117 C110 C111 122.39(13) . . ?
C112 C111 C110 133.09(14) . . ?
C112 C111 C116 120.70(13) . . ?
C116 C111 C110 106.20(13) . . ?
C111 C112 Cl15 121.60(11) . . ?
C111 C112 C113 119.09(14) . . ?
C113 C112 Cl15 119.29(12) . . ?
C112 C113 Cl16 120.07(12) . . ?
C112 C113 C114 120.09(14) . . ?
C114 C113 Cl16 119.84(11) . . ?
C113 C114 Cl17 119.70(12) . . ?
C115 C114 Cl17 119.60(12) . . ?
C115 C114 C113 120.69(13) . . ?
C114 C115 Cl18 119.02(11) . . ?
C114 C115 C116 119.06(14) . . ?
C116 C115 Cl18 121.92(12) . . ?
C111 C116 C101 106.50(12) . 3_666 ?
C115 C116 C101 133.15(14) . 3_666 ?
C115 C116 C111 120.35(14) . . ?
N118 C117 Fe01 177.72(14) . . ?
N201 C201 H20A 108.6 . . ?
N201 C201 H20B 108.6 . . ?
N201 C201 C202 114.68(14) . . ?
H20A C201 H20B 107.6 . . ?
C202 C201 H20A 108.6 . . ?
C202 C201 H20B 108.6 . . ?
O201 C202 C201 108.43(14) . . ?
O201 C202 H20C 110.0 . . ?
O201 C202 H20D 110.0 . . ?
C201 C202 H20C 110.0 . . ?
C201 C202 H20D 110.0 . . ?
H20C C202 H20D 108.4 . . ?
O201 C203 H20E 110.0 . . ?
O201 C203 H20F 110.0 . . ?
O201 C203 C204 108.68(14) . . ?
H20E C203 H20F 108.3 . . ?
C204 C203 H20E 110.0 . . ?
C204 C203 H20F 110.0 . . ?
O202 C204 C203 109.22(14) . . ?
O202 C204 H20G 109.8 . . ?
O202 C204 H20H 109.8 . . ?
C203 C204 H20G 109.8 . . ?
C203 C204 H20H 109.8 . . ?
H20G C204 H20H 108.3 . . ?
K21 C205 H20I 72.9 . . ?
K21 C205 H20J 157.3 . . ?
O202 C205 K21 51.20(7) . . ?
O202 C205 H20I 110.0 . . ?
O202 C205 H20J 110.0 . . ?
O202 C205 C206 108.42(13) . . ?
H20I C205 H20J 108.4 . . ?
C206 C205 K21 89.93(9) . . ?
C206 C205 H20I 110.0 . . ?
C206 C205 H20J 110.0 . . ?
N202 C206 C205 113.76(13) . . ?
N202 C206 H20K 108.8 . . ?
N202 C206 H20L 108.8 . . ?
C205 C206 H20K 108.8 . . ?
C205 C206 H20L 108.8 . . ?
H20K C206 H20L 107.7 . . ?
N201 C207 H20M 109.0 . . ?
N201 C207 H20N 109.0 . . ?
N201 C207 C208 112.81(14) . . ?
H20M C207 H20N 107.8 . . ?
C208 C207 H20M 109.0 . . ?
C208 C207 H20N 109.0 . . ?
O203 C208 C207 108.61(14) . . ?
O203 C208 H20O 110.0 . . ?
O203 C208 H20P 110.0 . . ?
C207 C208 H20O 110.0 . . ?
C207 C208 H20P 110.0 . . ?
H20O C208 H20P 108.3 . . ?
O203 C209 H20Q 109.9 . . ?
O203 C209 H20R 109.9 . . ?
O203 C209 C210 108.89(14) . . ?
H20Q C209 H20R 108.3 . . ?
C210 C209 H20Q 109.9 . . ?
C210 C209 H20R 109.9 . . ?
O204 C210 C209 108.13(14) . . ?
O204 C210 H21A 110.1 . . ?
O204 C210 H21B 110.1 . . ?
C209 C210 H21A 110.1 . . ?
C209 C210 H21B 110.1 . . ?
H21A C210 H21B 108.4 . . ?
O204 C211 H21C 110.3 . . ?
O204 C211 H21D 110.3 . . ?
O204 C211 C212 107.30(14) . . ?
H21C C211 H21D 108.5 . . ?
C212 C211 H21C 110.3 . . ?
C212 C211 H21D 110.3 . . ?
N202 C212 C211 112.26(14) . . ?
N202 C212 H21E 109.2 . . ?
N202 C212 H21F 109.2 . . ?
C211 C212 H21E 109.2 . . ?
C211 C212 H21F 109.2 . . ?
H21E C212 H21F 107.9 . . ?
N201 C213 H21G 108.9 . . ?
N201 C213 H21H 108.9 . . ?
N201 C213 C214 113.42(14) . . ?
H21G C213 H21H 107.7 . . ?
C214 C213 H21G 108.9 . . ?
C214 C213 H21H 108.9 . . ?
O205 C214 C213 108.28(14) . . ?
O205 C214 H21I 110.0 . . ?
O205 C214 H21J 110.0 . . ?
C213 C214 H21I 110.0 . . ?
C213 C214 H21J 110.0 . . ?
H21I C214 H21J 108.4 . . ?
O205 C215 H21K 110.0 . . ?
O205 C215 H21L 110.0 . . ?
O205 C215 C216 108.39(13) . . ?
H21K C215 H21L 108.4 . . ?
C216 C215 H21K 110.0 . . ?
C216 C215 H21L 110.0 . . ?
O206 C216 C215 108.08(13) . . ?
O206 C216 H21M 110.1 . . ?
O206 C216 H21N 110.1 . . ?
C215 C216 H21M 110.1 . . ?
C215 C216 H21N 110.1 . . ?
H21M C216 H21N 108.4 . . ?
O206 C217 H21O 110.1 . . ?
O206 C217 H21P 110.1 . . ?
O206 C217 C218 108.00(13) . . ?
H21O C217 H21P 108.4 . . ?
C218 C217 H21O 110.1 . . ?
C218 C217 H21P 110.1 . . ?
N202 C218 C217 113.41(14) . . ?
N202 C218 H21Q 108.9 . . ?
N202 C218 H21R 108.9 . . ?
C217 C218 H21Q 108.9 . . ?
C217 C218 H21R 108.9 . . ?
H21Q C218 H21R 107.7 . . ?
C32 C31 Cl31 121.4(7) . . ?
C32 C31 C36 116.0(9) . . ?
C36 C31 Cl31 122.6(7) . . ?
C31 C32 Cl32 120.6(6) . . ?
C33 C32 Cl32 115.5(7) . . ?
C33 C32 C31 123.9(9) . . ?
C32 C33 H33 121.7 . . ?
C32 C33 C34 116.5(7) . . ?
C34 C33 H33 121.7 . . ?
C33 C34 H34 118.3 . . ?
C33 C34 C35 123.3(7) . . ?
C35 C34 H34 118.3 . . ?
C34 C35 H35 122.4 . . ?
C36 C35 C34 115.2(8) . . ?
C36 C35 H35 122.4 . . ?
C31 C36 C35 124.9(10) . . ?
C31 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
C42 C41 Cl41 121.5(7) . . ?
C42 C41 C46 115.9(9) . . ?
C46 C41 Cl41 122.4(7) . . ?
C41 C42 Cl42 120.6(6) . . ?
C43 C42 Cl42 115.4(7) . . ?
C43 C42 C41 123.9(9) . . ?
C42 C43 H43 121.7 . . ?
C42 C43 C44 116.5(7) . . ?
C44 C43 H43 121.7 . . ?
C43 C44 H44 118.4 . . ?
C43 C44 C45 123.3(7) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 122.4 . . ?
C46 C45 C44 115.1(8) . . ?
C46 C45 H45 122.4 . . ?
C41 C46 H46 117.6 . . ?
C45 C46 C41 124.8(10) . . ?
C45 C46 H46 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 N114 C101 N115 0.2(2) . . . . ?
Fe01 N114 C101 C116 -178.63(10) . . . 3_666 ?
Fe01 N116 C102 N115 -0.2(2) . . . . ?
Fe01 N116 C102 C103 179.45(9) . . . . ?
Fe01 N116 C109 N117 0.5(2) . . . . ?
Fe01 N116 C109 C108 -179.60(10) . . . . ?
K21 O201 C202 C201 40.33(17) . . . . ?
K21 O201 C203 C204 -49.09(16) . . . . ?
K21 O202 C204 C203 -50.99(15) . . . . ?
K21 O202 C205 C206 74.37(13) . . . . ?
K21 O203 C208 C207 58.42(16) . . . . ?
K21 O203 C209 C210 -57.36(15) . . . . ?
K21 O204 C210 C209 -48.06(16) . . . . ?
K21 O204 C211 C212 63.88(15) . . . . ?
K21 O205 C214 C213 67.88(14) . . . . ?
K21 O205 C215 C216 -57.89(13) . . . . ?
K21 O206 C216 C215 -48.40(15) . . . . ?
K21 O206 C217 C218 57.34(15) . . . . ?
K21 N201 C201 C202 51.05(16) . . . . ?
K21 N201 C207 C208 40.07(18) . . . . ?
K21 N201 C213 C214 31.67(16) . . . . ?
K21 N202 C206 C205 23.77(16) . . . . ?
K21 N202 C212 C211 37.27(18) . . . . ?
K21 N202 C218 C217 44.10(15) . . . . ?
K21 C205 C206 N202 -19.88(14) . . . . ?
Cl11 C104 C105 Cl12 -1.14(19) . . . . ?
Cl11 C104 C105 C106 179.45(12) . . . . ?
Cl12 C105 C106 Cl13 1.79(19) . . . . ?
Cl12 C105 C106 C107 -178.77(13) . . . . ?
Cl13 C106 C107 Cl14 -1.6(2) . . . . ?
Cl13 C106 C107 C108 178.78(13) . . . . ?
Cl14 C107 C108 C103 -179.29(12) . . . . ?
Cl14 C107 C108 C109 1.7(3) . . . . ?
Cl15 C112 C113 Cl16 2.36(18) . . . . ?
Cl15 C112 C113 C114 -176.93(12) . . . . ?
Cl16 C113 C114 Cl17 -0.79(19) . . . . ?
Cl16 C113 C114 C115 -179.74(12) . . . . ?
Cl17 C114 C115 Cl18 0.04(19) . . . . ?
Cl17 C114 C115 C116 -179.17(12) . . . . ?
Cl18 C115 C116 C101 -0.3(3) . . . 3_666 ?
Cl18 C115 C116 C111 -179.31(12) . . . . ?
O201 C203 C204 O202 68.47(18) . . . . ?
O202 C205 C206 N202 -68.52(18) . . . . ?
O203 C209 C210 O204 72.29(18) . . . . ?
O204 C211 C212 N202 -69.07(19) . . . . ?
O205 C215 C216 O206 74.89(16) . . . . ?
O206 C217 C218 N202 -70.46(17) . . . . ?
N114 C110 C111 C112 177.72(16) 3_666 . . . ?
N114 C110 C111 C116 -1.07(17) 3_666 . . . ?
N115 C102 C103 C104 1.2(3) . . . . ?
N115 C102 C103 C108 -179.49(14) . . . . ?
N116 C102 C103 C104 -178.50(15) . . . . ?
N116 C102 C103 C108 0.83(16) . . . . ?
N117 C110 C111 C112 -2.4(3) . . . . ?
N117 C110 C111 C116 178.83(14) . . . . ?
N201 C201 C202 O201 -63.67(19) . . . . ?
N201 C207 C208 O203 -68.1(2) . . . . ?
N201 C213 C214 O205 -69.92(18) . . . . ?
C101 N115 C102 N116 0.8(2) . . . . ?
C101 N115 C102 C103 -178.84(14) . . . . ?
C102 N115 C101 N114 -0.8(2) . . . . ?
C102 N115 C101 C116 177.93(14) . . . 3_666 ?
C102 N116 C109 N117 -178.98(15) . . . . ?
C102 N116 C109 C108 0.96(16) . . . . ?
C102 C103 C104 Cl11 -0.5(2) . . . . ?
C102 C103 C104 C105 179.28(15) . . . . ?
C102 C103 C108 C107 -179.48(14) . . . . ?
C102 C103 C108 C109 -0.23(16) . . . . ?
C103 C104 C105 Cl12 179.09(11) . . . . ?
C103 C104 C105 C106 -0.3(2) . . . . ?
C103 C108 C109 N116 -0.44(17) . . . . ?
C103 C108 C109 N117 179.51(14) . . . . ?
C104 C103 C108 C107 0.0(2) . . . . ?
C104 C103 C108 C109 179.21(13) . . . . ?
C104 C105 C106 Cl13 -178.79(12) . . . . ?
C104 C105 C106 C107 0.6(2) . . . . ?
C105 C106 C107 Cl14 179.00(13) . . . . ?
C105 C106 C107 C108 -0.7(2) . . . . ?
C106 C107 C108 C103 0.4(2) . . . . ?
C106 C107 C108 C109 -178.66(16) . . . . ?
C107 C108 C109 N116 178.68(17) . . . . ?
C107 C108 C109 N117 -1.4(3) . . . . ?
C108 C103 C104 Cl11 -179.74(12) . . . . ?
C108 C103 C104 C105 0.0(2) . . . . ?
C109 N116 C102 N115 179.23(15) . . . . ?
C109 N116 C102 C103 -1.11(16) . . . . ?
C109 N117 C110 N114 -0.9(2) . . . 3_666 ?
C109 N117 C110 C111 179.27(14) . . . . ?
C110 N114 C101 N115 179.13(15) 3_666 . . . ?
C110 N114 C101 C116 0.28(16) 3_666 . . 3_666 ?
C110 N117 C109 N116 -0.5(2) . . . . ?
C110 N117 C109 C108 179.59(14) . . . . ?
C110 C111 C112 Cl15 -2.1(2) . . . . ?
C110 C111 C112 C113 179.57(15) . . . . ?
C110 C111 C116 C101 0.85(16) . . . 3_666 ?
C110 C111 C116 C115 -179.90(14) . . . . ?
C111 C112 C113 Cl16 -179.27(12) . . . . ?
C111 C112 C113 C114 1.4(2) . . . . ?
C112 C111 C116 C101 -178.12(14) . . . 3_666 ?
C112 C111 C116 C115 1.1(2) . . . . ?
C112 C113 C114 Cl17 178.51(12) . . . . ?
C112 C113 C114 C115 -0.4(2) . . . . ?
C113 C114 C115 Cl18 178.99(12) . . . . ?
C113 C114 C115 C116 -0.2(2) . . . . ?
C114 C115 C116 C101 178.90(16) . . . 3_666 ?
C114 C115 C116 C111 -0.1(2) . . . . ?
C116 C111 C112 Cl15 176.54(12) . . . . ?
C116 C111 C112 C113 -1.8(2) . . . . ?
C201 N201 C207 C208 156.47(15) . . . . ?
C201 N201 C213 C214 -82.49(17) . . . . ?
C202 O201 C203 C204 162.72(14) . . . . ?
C203 O201 C202 C201 -174.10(14) . . . . ?
C204 O202 C205 K21 120.07(13) . . . . ?
C204 O202 C205 C206 -165.56(14) . . . . ?
C205 O202 C204 C203 -168.29(14) . . . . ?
C206 N202 C212 C211 -82.83(18) . . . . ?
C206 N202 C218 C217 160.23(14) . . . . ?
C207 N201 C201 C202 -70.05(19) . . . . ?
C207 N201 C213 C214 155.28(14) . . . . ?
C208 O203 C209 C210 176.08(14) . . . . ?
C209 O203 C208 C207 -175.55(14) . . . . ?
C210 O204 C211 C212 -165.65(14) . . . . ?
C211 O204 C210 C209 -177.47(14) . . . . ?
C212 N202 C206 C205 146.81(15) . . . . ?
C212 N202 C218 C217 -77.80(17) . . . . ?
C213 N201 C201 C202 168.01(15) . . . . ?
C213 N201 C207 C208 -81.61(18) . . . . ?
C214 O205 C215 C216 -176.31(14) . . . . ?
C215 O205 C214 C213 -174.47(14) . . . . ?
C216 O206 C217 C218 -169.23(13) . . . . ?
C217 O206 C216 C215 176.62(13) . . . . ?
C218 N202 C206 C205 -91.04(17) . . . . ?
C218 N202 C212 C211 154.91(15) . . . . ?
Cl31 C31 C32 Cl32 -2.0(13) . . . . ?
Cl31 C31 C32 C33 178.7(9) . . . . ?
Cl31 C31 C36 C35 179.8(8) . . . . ?
Cl32 C32 C33 C34 -178.5(9) . . . . ?
C31 C32 C33 C34 0.8(16) . . . . ?
C32 C31 C36 C35 1.4(14) . . . . ?
C32 C33 C34 C35 3.0(16) . . . . ?
C33 C34 C35 C36 -4.3(15) . . . . ?
C34 C35 C36 C31 2.0(13) . . . . ?
C36 C31 C32 Cl32 176.4(8) . . . . ?
C36 C31 C32 C33 -2.8(15) . . . . ?
Cl41 C41 C42 Cl42 7.4(16) . . . . ?
Cl41 C41 C42 C43 -177.1(13) . . . . ?
Cl41 C41 C46 C45 169.9(15) . . . . ?
Cl42 C42 C43 C44 -178.7(12) . . . . ?
C41 C42 C43 C44 6(2) . . . . ?
C42 C41 C46 C45 -5.6(18) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 C41 8(2) . . . . ?
C46 C41 C42 Cl42 -177.0(11) . . . . ?
C46 C41 C42 C43 -1.5(19) . . . . ?


####################################################################### 
# 
# 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_2615_int1
_database_code_depnum_ccdc_archive 'CCDC 2161670'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-03-26 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-26
_diffrn_orient_matrix_UB_11      0.0034941000
_diffrn_orient_matrix_UB_12      0.0467027000
_diffrn_orient_matrix_UB_13      -0.0118829000
_diffrn_orient_matrix_UB_21      0.0107550000
_diffrn_orient_matrix_UB_22      0.0347590000
_diffrn_orient_matrix_UB_23      0.0582681000
_diffrn_orient_matrix_UB_31      0.0606365000
_diffrn_orient_matrix_UB_32      0.0064939000
_diffrn_orient_matrix_UB_33      0.0173940000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V101 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            'C74.3 Cl1.4 Fe H90.9 K2 N14 O12'
_chemical_formula_moiety         
'C34 H16 Fe N10, 2(C18 H36 K N2 O6), 0.72[C6H4Cl2]'
_chemical_formula_weight         1563.13
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N101) \\sim Ueq, Uanis(N102) \\sim Ueq, Uanis(N103) \\sim Ueq,
Uanis(N104) \\sim Ueq, Uanis(N105) \\sim Ueq, Uanis(N201) \\sim Ueq,
Uanis(N202) \\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(C113) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\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(O201) \\sim Ueq, Uanis(O202) \\sim Ueq, Uanis(O203) \\sim Ueq,
Uanis(O204) \\sim Ueq, Uanis(O205) \\sim Ueq, Uanis(O206) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
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)
3.b Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113),
 C114(H114), C115(H115)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.081
_oxdiff_exptl_absorpt_empirical_full_min 0.915
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7789(6)
_cell_length_b                   13.5071(8)
_cell_length_c                   13.6608(8)
_cell_angle_alpha                111.912(6)
_cell_angle_beta                 111.362(5)
_cell_angle_gamma                94.970(4)
_cell_volume                     1968.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    3556
_cell_measurement_theta_min      1.6790
_cell_measurement_theta_max      21.2270
_exptl_crystal_description       block
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_smtbx_masks_special_details     
;
A solvent mask was calculated and 52 electrons were 
found in a volume of 275Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.72[C6H4Cl2] per Asymmetric Unit 
which account for 53 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             823
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_vrf_PLAT026_exp_2615_int1       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        32% Check 
RESPONSE: The crystals were weakly diffracting with  and contain disordered
solvent molecules. Actual diff. limit is greater than 1.17 A. This lack of
diffraction data may be the reason for a poor quality of structure model.
;
_vrf_PLAT084_exp_2615_int1       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The crystals were weakly diffracting with  and contain disordered
solvent molecules. Actual diff. limit is greater than 1.17 A. This lack of
diffraction data may be the reason for a poor quality of structure model.
;
_vrf_PLAT341_exp_2615_int1       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01824 Ang.  
RESPONSE: The crystals were weakly diffracting with  and contain disordered
solvent molecules. Actual diff. limit is greater than 1.17 A. This lack of
diffraction data may be the reason for a poor quality of structure model.
;
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (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   0.924
_shelx_estimated_absorpt_T_max   0.961
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  30.00   1.00   60.00    --  -12.05 -99.00 -30.00   46
  2  ω    -71.00 -45.00   1.00   60.00    --  -12.05 127.00 122.27   26
  3  ω    -14.00  88.00   1.00   60.00    --   12.05  37.00-120.00  102
  4  ω    -35.00  43.00   1.00   60.00    --   12.05 -77.00-180.00   78
  5  ω    -38.00  46.00   1.00   60.00    --   12.05 -77.00 -60.00   84
  6  ω    -38.00  46.00   1.00   60.00    --   12.05 -77.00  60.00   84
  7  ω    -14.00  88.00   1.00   60.00    --   12.05  37.00 120.00  102
  8  ω    -13.00  87.00   1.00   60.00    --   12.05  37.00   0.00  100
  9  ω    -42.00   5.00   1.00  150.00    --  -12.05  77.00   0.00   47
 10  ω     -3.00   8.00   1.00  150.00    --  -12.05 -99.00 -30.00   11
;
_diffrn_reflns_number            36467
_diffrn_reflns_av_unetI/netI     0.1856
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9677
_reflns_number_gt                3132
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9677
_refine_ls_number_parameters     448
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.2852
_refine_ls_R_factor_gt           0.1261
_refine_ls_wR_factor_ref         0.4374
_refine_ls_wR_factor_gt          0.3343
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C101 C 0.3393(8) 0.1387(9) -0.0551(7) 0.090(3) Uani 1 1 d . U . . .
C102 C 0.5244(9) 0.2062(8) -0.0299(7) 0.084(2) Uani 1 1 d . U . . .
C103 C 0.6108(9) 0.2865(9) -0.0273(8) 0.096(3) Uani 1 1 d . U . . .
C104 C 0.6009(11) 0.3841(10) -0.0463(9) 0.123(4) Uani 1 1 d . U . . .
H104 H 0.531602 0.408134 -0.064897 0.147 Uiso 1 1 calc R U . . .
C105 C 0.7023(13) 0.4367(12) -0.0345(11) 0.138(4) Uani 1 1 d . U . . .
H105 H 0.703827 0.504918 -0.039874 0.166 Uiso 1 1 calc R U . . .
C106 C 0.8041(11) 0.4039(11) -0.0156(10) 0.129(4) Uani 1 1 d . U . . .
H106 H 0.868904 0.447008 -0.012707 0.155 Uiso 1 1 calc R U . . .
C107 C 0.8127(10) 0.3081(9) -0.0006(9) 0.117(3) Uani 1 1 d . U . . .
H107 H 0.881872 0.283618 0.013050 0.140 Uiso 1 1 calc R U . . .
C108 C 0.7109(10) 0.2496(10) -0.0072(8) 0.108(3) Uani 1 1 d . U . . .
C109 C 0.6891(8) 0.1477(8) 0.0078(6) 0.083(2) Uani 1 1 d . U . . .
C110 C 0.7461(7) 0.0058(8) 0.0463(7) 0.081(2) Uani 1 1 d . U . . .
C111 C 0.8340(8) -0.0493(9) 0.0818(8) 0.094(3) Uani 1 1 d . U . . .
C112 C 0.9530(9) -0.0331(11) 0.1046(9) 0.121(4) Uani 1 1 d . U . . .
H112 H 0.992730 0.028594 0.102915 0.145 Uiso 1 1 calc R U . . .
C113 C 1.0102(11) -0.1090(12) 0.1295(10) 0.131(4) Uani 1 1 d . U . . .
H113 H 1.089866 -0.098814 0.144208 0.157 Uiso 1 1 calc R U . . .
C114 C 0.9576(10) -0.1955(11) 0.1334(9) 0.118(3) Uani 1 1 d . U . . .
H114 H 1.001217 -0.244936 0.151330 0.142 Uiso 1 1 calc R U . . .
C115 C 0.8400(10) -0.2171(10) 0.1122(9) 0.116(3) Uani 1 1 d . U . . .
H115 H 0.802688 -0.278798 0.115749 0.139 Uiso 1 1 calc R U . . .
C116 C 0.7821(8) -0.1415(9) 0.0858(8) 0.094(3) Uani 1 1 d . U . . .
C117 C 0.5531(7) 0.0870(7) 0.1697(8) 0.081(2) Uani 1 1 d . U . . .
Fe11 Fe 0.500000 0.000000 0.000000 0.0764(6) Uani 1 2 d S . P . .
N101 N 0.4158(7) 0.2103(6) -0.0538(6) 0.087(2) Uani 1 1 d . U . . .
N102 N 0.5753(6) 0.1232(6) -0.0077(5) 0.0789(19) Uani 1 1 d . U . . .
N103 N 0.7665(7) 0.0958(7) 0.0316(6) 0.087(2) Uani 1 1 d . U . . .
N104 N 0.6404(6) -0.0487(6) 0.0338(5) 0.0743(17) Uani 1 1 d . U . . .
N105 N 0.5879(7) 0.1305(7) 0.2694(7) 0.099(2) Uani 1 1 d . U . . .
C201 C 0.7143(9) 0.5140(9) 0.7125(9) 0.112(3) Uani 1 1 d . U . . .
H20A H 0.723190 0.472495 0.760061 0.135 Uiso 1 1 calc R U . . .
H20B H 0.632590 0.487106 0.652680 0.135 Uiso 1 1 calc R U . . .
C202 C 0.7361(7) 0.6321(8) 0.7890(7) 0.085(2) Uani 1 1 d . U . . .
H20C H 0.687953 0.641539 0.832899 0.102 Uiso 1 1 calc R U . . .
H20D H 0.818965 0.662966 0.845584 0.102 Uiso 1 1 calc R U . . .
C203 C 0.7150(7) 0.7993(7) 0.7820(8) 0.083(2) Uani 1 1 d . U . . .
H20E H 0.662496 0.804383 0.821039 0.100 Uiso 1 1 calc R U . . .
H20F H 0.795551 0.836330 0.843113 0.100 Uiso 1 1 calc R U . . .
C204 C 0.6845(7) 0.8525(7) 0.7084(8) 0.085(2) Uani 1 1 d . U . . .
H20G H 0.682063 0.928444 0.753481 0.103 Uiso 1 1 calc R U . . .
H20H H 0.605932 0.812216 0.644316 0.103 Uiso 1 1 calc R U . . .
C205 C 0.7447(8) 0.9206(8) 0.5944(9) 0.094(3) Uani 1 1 d . U . . .
H20I H 0.744426 0.995777 0.644258 0.113 Uiso 1 1 calc R U . . .
H20J H 0.667464 0.885433 0.526753 0.113 Uiso 1 1 calc R U . . .
C206 C 0.8379(9) 0.9274(8) 0.5526(10) 0.108(3) Uani 1 1 d . U . . .
H20K H 0.827273 0.978605 0.515568 0.129 Uiso 1 1 calc R U . . .
H20L H 0.914555 0.959257 0.621145 0.129 Uiso 1 1 calc R U . . .
C207 C 0.9047(10) 0.4877(10) 0.7294(10) 0.127(4) Uani 1 1 d . U . . .
H20M H 0.899875 0.415226 0.732063 0.152 Uiso 1 1 calc R U . . .
H20N H 0.927300 0.545164 0.809495 0.152 Uiso 1 1 calc R U . . .
C208 C 0.9998(9) 0.5087(11) 0.6894(10) 0.120(4) Uani 1 1 d . U . . .
H20O H 1.074945 0.506158 0.743803 0.144 Uiso 1 1 calc R U . . .
H20P H 0.979276 0.449625 0.610702 0.144 Uiso 1 1 calc R U . . .
C209 C 1.1146(7) 0.6427(10) 0.6769(8) 0.104(3) Uani 1 1 d . U . . .
H20Q H 1.183621 0.648400 0.744576 0.125 Uiso 1 1 calc R U . . .
H20R H 1.114785 0.587097 0.604982 0.125 Uiso 1 1 calc R U . . .
C210 C 1.1209(8) 0.7458(10) 0.6731(10) 0.113(3) Uani 1 1 d . U . . .
H21A H 1.197423 0.773165 0.677028 0.135 Uiso 1 1 calc R U . . .
H21B H 1.113739 0.799830 0.741604 0.135 Uiso 1 1 calc R U . . .
C211 C 1.0461(10) 0.8359(10) 0.5575(12) 0.129(4) Uani 1 1 d . U . . .
H21C H 1.118596 0.849761 0.548365 0.155 Uiso 1 1 calc R U . . .
H21D H 1.052643 0.898541 0.628472 0.155 Uiso 1 1 calc R U . . .
C212 C 0.9471(10) 0.8276(9) 0.4557(10) 0.116(3) Uani 1 1 d . U . . .
H21E H 0.963167 0.893158 0.442109 0.139 Uiso 1 1 calc R U . . .
H21F H 0.937982 0.761484 0.386235 0.139 Uiso 1 1 calc R U . . .
C213 C 0.7365(11) 0.3808(10) 0.5507(11) 0.126(4) Uani 1 1 d . U . . .
H21G H 0.711343 0.326226 0.575208 0.151 Uiso 1 1 calc R U . . .
H21H H 0.795535 0.357024 0.522666 0.151 Uiso 1 1 calc R U . . .
C214 C 0.6359(10) 0.3796(10) 0.4533(11) 0.132(4) Uani 1 1 d . U . . .
H21I H 0.595840 0.302575 0.393720 0.159 Uiso 1 1 calc R U . . .
H21J H 0.580140 0.411739 0.482136 0.159 Uiso 1 1 calc R U . . .
C215 C 0.5828(8) 0.4306(9) 0.2988(9) 0.109(3) Uani 1 1 d . U . . .
H21K H 0.519964 0.459777 0.316258 0.131 Uiso 1 1 calc R U . . .
H21L H 0.550107 0.351457 0.243088 0.131 Uiso 1 1 calc R U . . .
C216 C 0.6277(8) 0.4915(9) 0.2469(9) 0.100(3) Uani 1 1 d . U . . .
H21M H 0.692322 0.464152 0.231920 0.120 Uiso 1 1 calc R U . . .
H21N H 0.565387 0.480077 0.171513 0.120 Uiso 1 1 calc R U . . .
C217 C 0.7139(11) 0.6656(10) 0.2741(10) 0.128(4) Uani 1 1 d . U . . .
H21O H 0.655170 0.649731 0.195205 0.153 Uiso 1 1 calc R U . . .
H21P H 0.783959 0.644101 0.267385 0.153 Uiso 1 1 calc R U . . .
C218 C 0.7442(11) 0.7862(11) 0.3542(11) 0.131(4) Uani 1 1 d . U . . .
H21Q H 0.765136 0.829542 0.316408 0.158 Uiso 1 1 calc R U . . .
H21R H 0.674432 0.804275 0.364739 0.158 Uiso 1 1 calc R U . . .
K21 K 0.81265(12) 0.65535(14) 0.56066(13) 0.0626(5) Uani 1 1 d . . . . .
N201 N 0.7906(7) 0.4886(7) 0.6526(7) 0.095(2) Uani 1 1 d . U . . .
N202 N 0.8390(7) 0.8200(7) 0.4681(8) 0.103(2) Uani 1 1 d . U . . .
O201 O 0.7065(4) 0.6864(4) 0.7162(4) 0.0713(14) Uani 1 1 d . U . . .
O202 O 0.7670(5) 0.8572(5) 0.6594(5) 0.0875(17) Uani 1 1 d . U . . .
O203 O 1.0111(5) 0.6081(7) 0.6865(5) 0.105(2) Uani 1 1 d . U . . .
O204 O 1.0316(4) 0.7368(6) 0.5696(5) 0.0920(18) Uani 1 1 d . U . . .
O205 O 0.6736(4) 0.4424(5) 0.4019(5) 0.0823(15) Uani 1 1 d . U . . .
O206 O 0.6671(5) 0.6038(6) 0.3241(5) 0.1011(19) Uani 1 1 d . 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
C101 C116 1.461(12) 2_655 ?
C101 N101 1.305(11) . ?
C101 N104 1.376(12) 2_655 ?
C102 C103 1.460(12) . ?
C102 N101 1.316(11) . ?
C102 N102 1.417(12) . ?
C103 C104 1.443(15) . ?
C103 C108 1.385(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.346(15) . ?
C105 H105 0.9500 . ?
C105 C106 1.376(15) . ?
C106 H106 0.9500 . ?
C106 C107 1.391(15) . ?
C107 H107 0.9500 . ?
C107 C108 1.417(13) . ?
C108 C109 1.483(14) . ?
C109 N102 1.381(10) . ?
C109 N103 1.277(11) . ?
C110 C111 1.438(13) . ?
C110 N103 1.324(11) . ?
C110 N104 1.401(10) . ?
C111 C112 1.415(13) . ?
C111 C116 1.390(13) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(15) . ?
C113 H113 0.9500 . ?
C113 C114 1.327(15) . ?
C114 H114 0.9500 . ?
C114 C115 1.404(14) . ?
C115 H115 0.9500 . ?
C115 C116 1.389(14) . ?
C117 Fe11 1.974(9) . ?
C117 N105 1.147(10) . ?
Fe11 N102 1.906(7) . ?
Fe11 N102 1.906(7) 2_655 ?
Fe11 N104 1.922(7) 2_655 ?
Fe11 N104 1.922(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.476(13) . ?
C201 N201 1.473(11) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 O201 1.410(9) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.408(11) . ?
C203 O201 1.421(9) . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C204 O202 1.448(9) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C205 C206 1.507(11) . ?
C205 O202 1.424(10) . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C206 N202 1.484(12) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C207 C208 1.547(15) . ?
C207 N201 1.458(12) . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C208 O203 1.355(13) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C209 C210 1.409(14) . ?
C209 O203 1.433(11) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 O204 1.410(12) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.458(15) . ?
C211 O204 1.413(13) . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C212 N202 1.451(11) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C213 C214 1.469(15) . ?
C213 N201 1.465(13) . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C214 O205 1.437(11) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C215 C216 1.470(14) . ?
C215 O205 1.402(10) . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C216 O206 1.398(11) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C217 C218 1.500(15) . ?
C217 O206 1.469(12) . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C218 N202 1.448(13) . ?
K21 N201 2.998(8) . ?
K21 N202 2.990(8) . ?
K21 O201 2.840(5) . ?
K21 O202 2.775(6) . ?
K21 O203 2.778(6) . ?
K21 O204 2.858(5) . ?
K21 O205 2.790(6) . ?
K21 O206 2.847(6) . ?

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
N101 C101 C116 123.4(10) . 2_655 ?
N101 C101 N104 125.4(9) . 2_655 ?
N104 C101 C116 111.2(9) 2_655 2_655 ?
N101 C102 C103 124.1(10) . . ?
N101 C102 N102 126.7(8) . . ?
N102 C102 C103 109.1(9) . . ?
C104 C103 C102 130.2(11) . . ?
C108 C103 C102 106.6(10) . . ?
C108 C103 C104 123.1(10) . . ?
C103 C104 H104 124.3 . . ?
C105 C104 C103 111.5(12) . . ?
C105 C104 H104 124.3 . . ?
C104 C105 H105 116.0 . . ?
C104 C105 C106 128.0(13) . . ?
C106 C105 H105 116.0 . . ?
C105 C106 H106 119.8 . . ?
C105 C106 C107 120.5(11) . . ?
C107 C106 H106 119.8 . . ?
C106 C107 H107 122.4 . . ?
C106 C107 C108 115.3(11) . . ?
C108 C107 H107 122.4 . . ?
C103 C108 C107 121.5(11) . . ?
C103 C108 C109 108.1(9) . . ?
C107 C108 C109 130.4(12) . . ?
N102 C109 C108 108.2(9) . . ?
N103 C109 C108 123.1(9) . . ?
N103 C109 N102 128.7(9) . . ?
N103 C110 C111 123.4(8) . . ?
N103 C110 N104 127.0(8) . . ?
N104 C110 C111 109.6(8) . . ?
C112 C111 C110 134.5(10) . . ?
C116 C111 C110 108.1(8) . . ?
C116 C111 C112 117.3(10) . . ?
C111 C112 H112 120.7 . . ?
C113 C112 C111 118.6(12) . . ?
C113 C112 H112 120.7 . . ?
C112 C113 H113 118.9 . . ?
C114 C113 C112 122.3(13) . . ?
C114 C113 H113 118.9 . . ?
C113 C114 H114 118.7 . . ?
C113 C114 C115 122.6(12) . . ?
C115 C114 H114 118.7 . . ?
C114 C115 H115 122.4 . . ?
C116 C115 C114 115.2(11) . . ?
C116 C115 H115 122.4 . . ?
C111 C116 C101 105.1(9) . 2_655 ?
C115 C116 C101 130.8(11) . 2_655 ?
C115 C116 C111 124.2(10) . . ?
N105 C117 Fe11 174.3(9) . . ?
C117 Fe11 C117 180.0 . 2_655 ?
N102 Fe11 C117 89.8(3) 2_655 . ?
N102 Fe11 C117 90.2(3) . . ?
N102 Fe11 C117 90.2(3) 2_655 2_655 ?
N102 Fe11 C117 89.8(3) . 2_655 ?
N102 Fe11 N102 180.0(3) . 2_655 ?
N102 Fe11 N104 90.4(3) 2_655 2_655 ?
N102 Fe11 N104 89.6(3) . 2_655 ?
N102 Fe11 N104 90.4(3) . . ?
N102 Fe11 N104 89.6(3) 2_655 . ?
N104 Fe11 C117 88.3(3) 2_655 2_655 ?
N104 Fe11 C117 91.7(3) . 2_655 ?
N104 Fe11 C117 91.7(3) 2_655 . ?
N104 Fe11 C117 88.3(3) . . ?
N104 Fe11 N104 180.0 2_655 . ?
C101 N101 C102 123.7(9) . . ?
C102 N102 Fe11 125.9(6) . . ?
C109 N102 C102 107.9(8) . . ?
C109 N102 Fe11 126.1(7) . . ?
C109 N103 C110 122.4(8) . . ?
C101 N104 C110 106.0(7) 2_655 . ?
C101 N104 Fe11 128.6(6) 2_655 . ?
C110 N104 Fe11 125.3(6) . . ?
H20A C201 H20B 107.5 . . ?
C202 C201 H20A 108.5 . . ?
C202 C201 H20B 108.5 . . ?
N201 C201 H20A 108.5 . . ?
N201 C201 H20B 108.5 . . ?
N201 C201 C202 115.2(8) . . ?
C201 C202 H20C 110.3 . . ?
C201 C202 H20D 110.3 . . ?
H20C C202 H20D 108.6 . . ?
O201 C202 C201 107.1(7) . . ?
O201 C202 H20C 110.3 . . ?
O201 C202 H20D 110.3 . . ?
H20E C203 H20F 108.1 . . ?
C204 C203 H20E 109.6 . . ?
C204 C203 H20F 109.6 . . ?
C204 C203 O201 110.2(7) . . ?
O201 C203 H20E 109.6 . . ?
O201 C203 H20F 109.6 . . ?
C203 C204 H20G 109.4 . . ?
C203 C204 H20H 109.4 . . ?
C203 C204 O202 111.2(7) . . ?
H20G C204 H20H 108.0 . . ?
O202 C204 H20G 109.4 . . ?
O202 C204 H20H 109.4 . . ?
H20I C205 H20J 108.3 . . ?
C206 C205 H20I 109.9 . . ?
C206 C205 H20J 109.9 . . ?
O202 C205 H20I 109.9 . . ?
O202 C205 H20J 109.9 . . ?
O202 C205 C206 109.0(7) . . ?
C205 C206 H20K 108.6 . . ?
C205 C206 H20L 108.6 . . ?
H20K C206 H20L 107.6 . . ?
N202 C206 C205 114.5(8) . . ?
N202 C206 H20K 108.6 . . ?
N202 C206 H20L 108.6 . . ?
H20M C207 H20N 107.8 . . ?
C208 C207 H20M 109.0 . . ?
C208 C207 H20N 109.0 . . ?
N201 C207 H20M 109.0 . . ?
N201 C207 H20N 109.0 . . ?
N201 C207 C208 112.7(9) . . ?
C207 C208 H20O 109.4 . . ?
C207 C208 H20P 109.4 . . ?
H20O C208 H20P 108.0 . . ?
O203 C208 C207 111.2(9) . . ?
O203 C208 H20O 109.4 . . ?
O203 C208 H20P 109.4 . . ?
H20Q C209 H20R 108.1 . . ?
C210 C209 H20Q 109.5 . . ?
C210 C209 H20R 109.5 . . ?
C210 C209 O203 110.5(7) . . ?
O203 C209 H20Q 109.5 . . ?
O203 C209 H20R 109.5 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 O204 110.7(9) . . ?
H21A C210 H21B 108.1 . . ?
O204 C210 H21A 109.5 . . ?
O204 C210 H21B 109.5 . . ?
H21C C211 H21D 108.2 . . ?
C212 C211 H21C 109.7 . . ?
C212 C211 H21D 109.7 . . ?
O204 C211 H21C 109.7 . . ?
O204 C211 H21D 109.7 . . ?
O204 C211 C212 109.9(9) . . ?
C211 C212 H21E 108.9 . . ?
C211 C212 H21F 108.9 . . ?
H21E C212 H21F 107.8 . . ?
N202 C212 C211 113.1(9) . . ?
N202 C212 H21E 108.9 . . ?
N202 C212 H21F 108.9 . . ?
H21G C213 H21H 107.6 . . ?
C214 C213 H21G 108.7 . . ?
C214 C213 H21H 108.7 . . ?
N201 C213 H21G 108.7 . . ?
N201 C213 H21H 108.7 . . ?
N201 C213 C214 114.2(10) . . ?
C213 C214 H21I 109.7 . . ?
C213 C214 H21J 109.7 . . ?
H21I C214 H21J 108.2 . . ?
O205 C214 C213 109.9(8) . . ?
O205 C214 H21I 109.7 . . ?
O205 C214 H21J 109.7 . . ?
H21K C215 H21L 108.3 . . ?
C216 C215 H21K 109.8 . . ?
C216 C215 H21L 109.8 . . ?
O205 C215 H21K 109.8 . . ?
O205 C215 H21L 109.8 . . ?
O205 C215 C216 109.2(7) . . ?
C215 C216 H21M 109.9 . . ?
C215 C216 H21N 109.9 . . ?
H21M C216 H21N 108.3 . . ?
O206 C216 C215 108.9(9) . . ?
O206 C216 H21M 109.9 . . ?
O206 C216 H21N 109.9 . . ?
H21O C217 H21P 108.5 . . ?
C218 C217 H21O 110.2 . . ?
C218 C217 H21P 110.2 . . ?
O206 C217 H21O 110.2 . . ?
O206 C217 H21P 110.2 . . ?
O206 C217 C218 107.5(9) . . ?
C217 C218 H21Q 108.7 . . ?
C217 C218 H21R 108.7 . . ?
H21Q C218 H21R 107.6 . . ?
N202 C218 C217 114.3(10) . . ?
N202 C218 H21Q 108.7 . . ?
N202 C218 H21R 108.7 . . ?
N202 K21 N201 178.7(2) . . ?
O201 K21 N201 59.85(18) . . ?
O201 K21 N202 121.30(19) . . ?
O201 K21 O204 138.11(16) . . ?
O201 K21 O206 117.61(17) . . ?
O202 K21 N201 119.29(19) . . ?
O202 K21 N202 61.74(19) . . ?
O202 K21 O201 60.41(16) . . ?
O202 K21 O203 119.9(2) . . ?
O202 K21 O204 97.97(18) . . ?
O202 K21 O205 134.11(17) . . ?
O202 K21 O206 96.56(19) . . ?
O203 K21 N201 60.3(2) . . ?
O203 K21 N202 118.6(2) . . ?
O203 K21 O201 98.01(17) . . ?
O203 K21 O204 60.0(2) . . ?
O203 K21 O205 100.6(2) . . ?
O203 K21 O206 138.82(18) . . ?
O204 K21 N201 119.5(2) . . ?
O204 K21 N202 59.4(2) . . ?
O205 K21 N201 61.8(2) . . ?
O205 K21 N202 118.2(2) . . ?
O205 K21 O201 95.45(15) . . ?
O205 K21 O204 122.00(17) . . ?
O205 K21 O206 58.49(19) . . ?
O206 K21 N201 119.6(2) . . ?
O206 K21 N202 60.6(2) . . ?
O206 K21 O204 99.09(19) . . ?
C201 N201 K21 108.5(5) . . ?
C207 N201 C201 112.0(8) . . ?
C207 N201 C213 109.2(9) . . ?
C207 N201 K21 110.7(6) . . ?
C213 N201 C201 109.8(9) . . ?
C213 N201 K21 106.4(6) . . ?
C206 N202 K21 107.0(5) . . ?
C212 N202 C206 111.1(8) . . ?
C212 N202 K21 110.0(6) . . ?
C218 N202 C206 110.4(9) . . ?
C218 N202 C212 108.1(8) . . ?
C218 N202 K21 110.2(6) . . ?
C202 O201 C203 110.7(6) . . ?
C202 O201 K21 117.0(4) . . ?
C203 O201 K21 113.2(4) . . ?
C204 O202 K21 113.5(5) . . ?
C205 O202 C204 112.1(6) . . ?
C205 O202 K21 117.7(5) . . ?
C208 O203 C209 113.2(8) . . ?
C208 O203 K21 118.1(6) . . ?
C209 O203 K21 116.3(6) . . ?
C210 O204 C211 111.2(8) . . ?
C210 O204 K21 108.6(5) . . ?
C211 O204 K21 116.4(5) . . ?
C214 O205 K21 114.5(5) . . ?
C215 O205 C214 111.6(7) . . ?
C215 O205 K21 117.3(6) . . ?
C216 O206 C217 109.5(8) . . ?
C216 O206 K21 115.5(5) . . ?
C217 O206 K21 114.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C102 C103 C104 C105 179.3(9) . . . . ?
C102 C103 C108 C107 179.3(8) . . . . ?
C102 C103 C108 C109 -2.3(10) . . . . ?
C103 C102 N101 C101 -179.4(8) . . . . ?
C103 C102 N102 C109 -0.4(8) . . . . ?
C103 C102 N102 Fe11 179.4(5) . . . . ?
C103 C104 C105 C106 4.7(18) . . . . ?
C103 C108 C109 N102 2.1(10) . . . . ?
C103 C108 C109 N103 -177.5(8) . . . . ?
C104 C103 C108 C107 1.9(15) . . . . ?
C104 C103 C108 C109 -179.7(8) . . . . ?
C104 C105 C106 C107 -3(2) . . . . ?
C105 C106 C107 C108 0.4(17) . . . . ?
C106 C107 C108 C103 0.0(15) . . . . ?
C106 C107 C108 C109 -177.9(10) . . . . ?
C107 C108 C109 N102 -179.7(9) . . . . ?
C107 C108 C109 N103 0.7(15) . . . . ?
C108 C103 C104 C105 -4.0(15) . . . . ?
C108 C109 N102 C102 -1.0(9) . . . . ?
C108 C109 N102 Fe11 179.2(5) . . . . ?
C108 C109 N103 C110 179.0(8) . . . . ?
C110 C111 C112 C113 -175.3(10) . . . . ?
C110 C111 C116 C101 -1.6(10) . . . 2_655 ?
C110 C111 C116 C115 177.3(8) . . . . ?
C111 C110 N103 C109 -175.2(8) . . . . ?
C111 C110 N104 C101 -2.9(8) . . . 2_655 ?
C111 C110 N104 Fe11 174.8(5) . . . . ?
C111 C112 C113 C114 -0.5(18) . . . . ?
C112 C111 C116 C101 -178.0(8) . . . 2_655 ?
C112 C111 C116 C115 0.9(14) . . . . ?
C112 C113 C114 C115 0(2) . . . . ?
C113 C114 C115 C116 0.5(17) . . . . ?
C114 C115 C116 C101 177.6(9) . . . 2_655 ?
C114 C115 C116 C111 -1.1(15) . . . . ?
C116 C101 N101 C102 -177.7(8) 2_655 . . . ?
C116 C111 C112 C113 -0.1(15) . . . . ?
N101 C102 C103 C104 1.3(15) . . . . ?
N101 C102 C103 C108 -175.9(8) . . . . ?
N101 C102 N102 C109 177.1(7) . . . . ?
N101 C102 N102 Fe11 -3.1(12) . . . . ?
N102 C102 C103 C104 178.9(9) . . . . ?
N102 C102 C103 C108 1.8(10) . . . . ?
N102 C102 N101 C101 3.4(13) . . . . ?
N102 C109 N103 C110 -0.5(13) . . . . ?
N103 C109 N102 C102 178.6(8) . . . . ?
N103 C109 N102 Fe11 -1.2(12) . . . . ?
N103 C110 C111 C112 -3.0(16) . . . . ?
N103 C110 C111 C116 -178.6(8) . . . . ?
N103 C110 N104 C101 178.6(8) . . . 2_655 ?
N103 C110 N104 Fe11 -3.7(11) . . . . ?
N104 C101 N101 C102 -1.1(13) 2_655 . . . ?
N104 C110 C111 C112 178.4(10) . . . . ?
N104 C110 C111 C116 2.9(9) . . . . ?
N104 C110 N103 C109 3.1(13) . . . . ?
C201 C202 O201 C203 174.7(7) . . . . ?
C201 C202 O201 K21 -53.6(8) . . . . ?
C202 C201 N201 C207 79.0(11) . . . . ?
C202 C201 N201 C213 -159.5(9) . . . . ?
C202 C201 N201 K21 -43.6(9) . . . . ?
C203 C204 O202 C205 -174.0(8) . . . . ?
C203 C204 O202 K21 49.6(8) . . . . ?
C204 C203 O201 C202 -179.6(7) . . . . ?
C204 C203 O201 K21 46.8(7) . . . . ?
C205 C206 N202 C212 -164.9(9) . . . . ?
C205 C206 N202 C218 75.2(11) . . . . ?
C205 C206 N202 K21 -44.8(10) . . . . ?
C206 C205 O202 C204 176.6(7) . . . . ?
C206 C205 O202 K21 -48.9(9) . . . . ?
C207 C208 O203 C209 166.3(8) . . . . ?
C207 C208 O203 K21 -53.0(10) . . . . ?
C208 C207 N201 C201 -156.7(9) . . . . ?
C208 C207 N201 C213 81.5(11) . . . . ?
C208 C207 N201 K21 -35.4(11) . . . . ?
C209 C210 O204 C211 -172.2(8) . . . . ?
C209 C210 O204 K21 58.5(8) . . . . ?
C210 C209 O203 C208 179.4(9) . . . . ?
C210 C209 O203 K21 38.0(10) . . . . ?
C211 C212 N202 C206 72.1(12) . . . . ?
C211 C212 N202 C218 -166.6(10) . . . . ?
C211 C212 N202 K21 -46.2(11) . . . . ?
C212 C211 O204 C210 -174.8(8) . . . . ?
C212 C211 O204 K21 -49.8(10) . . . . ?
C213 C214 O205 C215 171.6(9) . . . . ?
C213 C214 O205 K21 -52.1(11) . . . . ?
C214 C213 N201 C201 71.6(10) . . . . ?
C214 C213 N201 C207 -165.2(9) . . . . ?
C214 C213 N201 K21 -45.6(10) . . . . ?
C215 C216 O206 C217 179.2(8) . . . . ?
C215 C216 O206 K21 47.7(8) . . . . ?
C216 C215 O205 C214 -177.0(8) . . . . ?
C216 C215 O205 K21 48.1(10) . . . . ?
C217 C218 N202 C206 -161.4(9) . . . . ?
C217 C218 N202 C212 76.9(11) . . . . ?
C217 C218 N202 K21 -43.3(11) . . . . ?
C218 C217 O206 C216 174.6(9) . . . . ?
C218 C217 O206 K21 -53.5(10) . . . . ?
N201 C201 C202 O201 66.5(10) . . . . ?
N201 C207 C208 O203 59.8(13) . . . . ?
N201 C213 C214 O205 69.0(12) . . . . ?
O201 C203 C204 O202 -65.5(9) . . . . ?
O202 C205 C206 N202 64.9(11) . . . . ?
O203 C209 C210 O204 -66.6(10) . . . . ?
O204 C211 C212 N202 66.1(12) . . . . ?
O205 C215 C216 O206 -62.9(10) . . . . ?
O206 C217 C218 N202 66.5(12) . . . . ?

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 275.3 51.9 '0.72 C6H4Cl2'


####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2117286'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-23 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-23
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_sum            'C124 H134 Cl8 Gd2 K2 Mn N14 O12'
_chemical_formula_moiety         
'C64 H46 Gd2 Mn N10, 2(C18 H36 K N2 O6), 4(C6 H4 Cl2)'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_formula_weight         2743.68
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.9492(3)
_cell_length_b                   14.2598(2)
_cell_length_c                   17.5018(3)
_cell_angle_alpha                73.112(2)
_cell_angle_beta                 78.193(2)
_cell_angle_gamma                67.321(2)
_cell_volume                     3056.67(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    1600
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      23.0
_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    1.491
_exptl_crystal_F_000             1399
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      106(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            36115
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12027
_reflns_number_gt                11622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+3.9460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12027
_refine_ls_number_parameters     791
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Mn Mn 0.3368 0.7283 '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.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C66 \\sim C61 \\sim C62 \\sim C63: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
3. Same fragment restrains
{Cl51, Cl52, C51, C52, C53, C54, C55, C56} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl61, Cl62, C61, C62, C63, C64, C65, C66}
4. Others
 Sof(Cl61)=Sof(Cl62)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=1-FVAR(1)
 Sof(Cl51)=Sof(Cl52)=Sof(C51)=Sof(C52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
5.a Free rotating group:
 Cl51(Cl52,C51,C52,C53,C54,C55,C56)
5.b Secondary CH2 refined with riding coordinates:
 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)
5.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113),
 C114(H114), C115(H115), C201(H201), C202(H202), C203(H203), C204(H204),
 C205(H205), C206(H206), C207(H207), C208(H208), C209(H209), C210(H210),
 C211(H211), C212(H212), C213(H213), C214(H214), C215(H215), C43(H43), C44(H44),
  C45(H45), C46(H46), C53(H53), C54(H54), C55(H55), C56(H56), C63(H63),
 C64(H64), C65(H65), C66(H66)
;

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
Gd21 Gd 0.54305(2) 0.51594(2) 0.18144(2) 0.01442(4) Uani 1 1 d . . . . .
Mn11 Mn 0.500000 0.500000 0.500000 0.01104(9) Uani 1 2 d S . P . .
N101 N 0.76195(14) 0.40575(14) 0.45388(11) 0.0155(4) Uani 1 1 d . . . . .
N102 N 0.61263(14) 0.55553(14) 0.48171(10) 0.0135(4) Uani 1 1 d . . . . .
N103 N 0.51347(14) 0.73185(14) 0.49783(11) 0.0156(4) Uani 1 1 d . . . . .
N104 N 0.39810(13) 0.63337(13) 0.51787(10) 0.0131(3) Uani 1 1 d . . . . .
N105 N 0.49279(15) 0.55974(14) 0.31174(11) 0.0184(4) Uani 1 1 d . . . . .
C101 C 0.70821(16) 0.34340(17) 0.46285(12) 0.0147(4) Uani 1 1 d . . . . .
C102 C 0.71740(16) 0.50259(17) 0.46346(13) 0.0149(4) Uani 1 1 d . . . . .
C103 C 0.77617(17) 0.57038(17) 0.45672(13) 0.0165(4) Uani 1 1 d . . . . .
C104 C 0.88299(18) 0.55380(18) 0.44335(14) 0.0208(5) Uani 1 1 d . . . . .
H104 H 0.932680 0.488683 0.435264 0.025 Uiso 1 1 calc R U . . .
C105 C 0.91409(18) 0.63554(19) 0.44225(15) 0.0239(5) Uani 1 1 d . . . . .
H105 H 0.986369 0.626153 0.433375 0.029 Uiso 1 1 calc R U . . .
C106 C 0.84149(19) 0.73110(19) 0.45390(15) 0.0234(5) Uani 1 1 d . . . . .
H106 H 0.865168 0.785972 0.452027 0.028 Uiso 1 1 calc R U . . .
C107 C 0.73472(18) 0.74801(18) 0.46827(14) 0.0209(5) Uani 1 1 d . . . . .
H107 H 0.685343 0.813057 0.476773 0.025 Uiso 1 1 calc R U . . .
C108 C 0.70323(17) 0.66582(17) 0.46967(13) 0.0170(4) Uani 1 1 d . . . . .
C109 C 0.60104(17) 0.65488(16) 0.48462(13) 0.0150(4) Uani 1 1 d . . . . .
C110 C 0.42050(17) 0.72094(16) 0.51283(12) 0.0148(4) Uani 1 1 d . . . . .
C111 C 0.32432(17) 0.80562(17) 0.52621(13) 0.0164(4) Uani 1 1 d . . . . .
C112 C 0.30399(19) 0.91088(18) 0.52143(14) 0.0210(5) Uani 1 1 d . . . . .
H112 H 0.359000 0.937949 0.511342 0.025 Uiso 1 1 calc R U . . .
C113 C 0.2002(2) 0.97441(18) 0.53199(15) 0.0249(5) Uani 1 1 d . . . . .
H113 H 0.183912 1.046751 0.527693 0.030 Uiso 1 1 calc R U . . .
C114 C 0.11936(19) 0.93439(19) 0.54878(15) 0.0237(5) Uani 1 1 d . . . . .
H114 H 0.049278 0.979692 0.556872 0.028 Uiso 1 1 calc R U . . .
C115 C 0.13939(18) 0.82939(18) 0.55391(14) 0.0199(5) Uani 1 1 d . . . . .
H115 H 0.084337 0.802173 0.565218 0.024 Uiso 1 1 calc R U . . .
C116 C 0.24343(17) 0.76566(17) 0.54180(13) 0.0164(4) Uani 1 1 d . . . . .
C117 C 0.48933(16) 0.54495(16) 0.38066(13) 0.0141(4) Uani 1 1 d . . . . .
C201 C 0.75153(18) 0.4004(2) 0.16231(17) 0.0281(6) Uani 1 1 d . . . . .
H201 H 0.767620 0.331323 0.157023 0.034 Uiso 1 1 calc R U . . .
C202 C 0.73906(19) 0.4899(2) 0.09874(16) 0.0287(6) Uani 1 1 d . . . . .
H202 H 0.743186 0.492318 0.043379 0.034 Uiso 1 1 calc R U . . .
C203 C 0.71936(19) 0.5751(2) 0.13204(18) 0.0315(6) Uani 1 1 d . . . . .
H203 H 0.709479 0.645104 0.102985 0.038 Uiso 1 1 calc R U . . .
C204 C 0.71689(19) 0.5385(2) 0.21536(18) 0.0331(6) Uani 1 1 d . . . . .
H204 H 0.704273 0.579579 0.252897 0.040 Uiso 1 1 calc R U . . .
C205 C 0.73636(19) 0.4299(2) 0.23421(17) 0.0313(6) Uani 1 1 d . . . . .
H205 H 0.738687 0.385203 0.286502 0.038 Uiso 1 1 calc R U . . .
C206 C 0.50268(19) 0.67268(19) 0.04370(14) 0.0232(5) Uani 1 1 d . . . . .
H206 H 0.559638 0.671331 0.003057 0.028 Uiso 1 1 calc R U . . .
C207 C 0.42916(19) 0.62432(18) 0.05119(14) 0.0227(5) Uani 1 1 d . . . . .
H207 H 0.428425 0.583648 0.017022 0.027 Uiso 1 1 calc R U . . .
C208 C 0.35720(18) 0.64679(19) 0.11802(15) 0.0243(5) Uani 1 1 d . . . . .
H208 H 0.298551 0.624839 0.136552 0.029 Uiso 1 1 calc R U . . .
C209 C 0.38678(19) 0.70716(18) 0.15266(15) 0.0254(5) Uani 1 1 d . . . . .
H209 H 0.352079 0.732863 0.199025 0.030 Uiso 1 1 calc R U . . .
C210 C 0.4771(2) 0.72313(18) 0.10665(15) 0.0244(5) Uani 1 1 d . . . . .
H210 H 0.514083 0.761356 0.116606 0.029 Uiso 1 1 calc R U . . .
C211 C 0.4591(2) 0.38311(18) 0.15781(15) 0.0245(5) Uani 1 1 d . . . . .
H211 H 0.430932 0.403634 0.108032 0.029 Uiso 1 1 calc R U . . .
C212 C 0.5627(2) 0.32181(19) 0.17195(17) 0.0282(6) Uani 1 1 d . . . . .
H212 H 0.617255 0.293870 0.133511 0.034 Uiso 1 1 calc R U . . .
C213 C 0.5716(2) 0.30906(19) 0.25299(17) 0.0289(6) Uani 1 1 d . . . . .
H213 H 0.633237 0.270335 0.279183 0.035 Uiso 1 1 calc R U . . .
C214 C 0.4743(2) 0.36301(19) 0.28864(15) 0.0254(5) Uani 1 1 d . . . . .
H214 H 0.458367 0.367831 0.343114 0.030 Uiso 1 1 calc R U . . .
C215 C 0.40415(18) 0.40896(18) 0.22970(15) 0.0219(5) Uani 1 1 d . . . . .
H215 H 0.332363 0.450139 0.237266 0.026 Uiso 1 1 calc R U . . .
K31 K 0.93215(4) 0.12509(4) 0.81244(3) 0.01618(10) Uani 1 1 d . . . . .
O301 O 0.88917(13) 0.18057(13) 0.95967(10) 0.0233(4) Uani 1 1 d . . . . .
O302 O 0.82082(12) 0.02260(13) 0.94588(10) 0.0207(3) Uani 1 1 d . . . . .
O303 O 0.90263(12) 0.32445(12) 0.71170(10) 0.0205(3) Uani 1 1 d . . . . .
O304 O 0.79019(12) 0.20253(12) 0.70077(9) 0.0181(3) Uani 1 1 d . . . . .
O305 O 1.15681(12) 0.06020(13) 0.79492(10) 0.0215(3) Uani 1 1 d . . . . .
O306 O 1.05746(12) -0.04582(12) 0.74439(10) 0.0215(3) Uani 1 1 d . . . . .
N301 N 1.03494(16) 0.26139(15) 0.84117(12) 0.0219(4) Uani 1 1 d . . . . .
N302 N 0.83355(15) -0.01476(15) 0.78480(12) 0.0185(4) Uani 1 1 d . . . . .
C301 C 0.9818(2) 0.3002(2) 0.91299(16) 0.0283(6) Uani 1 1 d . . . . .
H30A H 0.915771 0.358246 0.899144 0.034 Uiso 1 1 calc R U . . .
H30B H 1.026330 0.328740 0.929968 0.034 Uiso 1 1 calc R U . . .
C302 C 0.9574(2) 0.2180(2) 0.98286(15) 0.0284(6) Uani 1 1 d . . . . .
H30C H 1.022696 0.159519 0.997980 0.034 Uiso 1 1 calc R U . . .
H30D H 0.923598 0.248549 1.029867 0.034 Uiso 1 1 calc R U . . .
C303 C 0.8495(2) 0.1160(2) 1.02680(15) 0.0279(5) Uani 1 1 d . . . . .
H30E H 0.816771 0.154046 1.070015 0.034 Uiso 1 1 calc R U . . .
H30F H 0.907421 0.052068 1.047908 0.034 Uiso 1 1 calc R U . . .
C304 C 0.77026(19) 0.08675(19) 1.00196(14) 0.0235(5) Uani 1 1 d . . . . .
H30G H 0.737271 0.048265 1.049607 0.028 Uiso 1 1 calc R U . . .
H30H H 0.714958 0.150603 0.977010 0.028 Uiso 1 1 calc R U . . .
C305 C 0.74827(18) -0.0121(2) 0.92478(15) 0.0235(5) Uani 1 1 d . . . . .
H30I H 0.688289 0.049076 0.903027 0.028 Uiso 1 1 calc R U . . .
H30J H 0.721467 -0.055218 0.973139 0.028 Uiso 1 1 calc R U . . .
C306 C 0.80184(19) -0.07551(19) 0.86271(15) 0.0232(5) Uani 1 1 d . . . . .
H30K H 0.864602 -0.133240 0.883787 0.028 Uiso 1 1 calc R U . . .
H30L H 0.754079 -0.107128 0.854238 0.028 Uiso 1 1 calc R U . . .
C307 C 1.0277(2) 0.35018(19) 0.77087(16) 0.0258(5) Uani 1 1 d . . . . .
H30M H 1.081336 0.325793 0.727378 0.031 Uiso 1 1 calc R U . . .
H30N H 1.043650 0.404165 0.785666 0.031 Uiso 1 1 calc R U . . .
C308 C 0.9222(2) 0.39915(18) 0.73956(16) 0.0250(5) Uani 1 1 d . . . . .
H30O H 0.867386 0.422217 0.782833 0.030 Uiso 1 1 calc R U . . .
H30P H 0.920654 0.461125 0.695072 0.030 Uiso 1 1 calc R U . . .
C309 C 0.80780(18) 0.36922(18) 0.67473(14) 0.0209(5) Uani 1 1 d . . . . .
H30Q H 0.808691 0.432396 0.632255 0.025 Uiso 1 1 calc R U . . .
H30R H 0.747783 0.390329 0.715207 0.025 Uiso 1 1 calc R U . . .
C310 C 0.79581(18) 0.29155(18) 0.63895(13) 0.0205(5) Uani 1 1 d . . . . .
H31A H 0.731434 0.323743 0.611413 0.025 Uiso 1 1 calc R U . . .
H31B H 0.856082 0.269919 0.598796 0.025 Uiso 1 1 calc R U . . .
C311 C 0.75905(18) 0.13604(19) 0.67193(14) 0.0218(5) Uani 1 1 d . . . . .
H31C H 0.814105 0.104901 0.631703 0.026 Uiso 1 1 calc R U . . .
H31D H 0.694016 0.177083 0.645765 0.026 Uiso 1 1 calc R U . . .
C312 C 0.74112(18) 0.05073(19) 0.74145(14) 0.0217(5) Uani 1 1 d . . . . .
H31E H 0.683492 0.083055 0.779702 0.026 Uiso 1 1 calc R U . . .
H31F H 0.718574 0.005379 0.721117 0.026 Uiso 1 1 calc R U . . .
C313 C 1.14529(19) 0.1983(2) 0.85238(17) 0.0276(6) Uani 1 1 d . . . . .
H31G H 1.148696 0.149154 0.905828 0.033 Uiso 1 1 calc R U . . .
H31H H 1.182257 0.245389 0.852041 0.033 Uiso 1 1 calc R U . . .
C314 C 1.20150(19) 0.1369(2) 0.78992(17) 0.0279(6) Uani 1 1 d . . . . .
H31I H 1.196142 0.184703 0.735851 0.033 Uiso 1 1 calc R U . . .
H31J H 1.276395 0.102136 0.798327 0.033 Uiso 1 1 calc R U . . .
C315 C 1.20446(18) 0.0057(2) 0.73239(15) 0.0249(5) Uani 1 1 d . . . . .
H31K H 1.281416 -0.020365 0.731684 0.030 Uiso 1 1 calc R U . . .
H31L H 1.185799 0.053866 0.679766 0.030 Uiso 1 1 calc R U . . .
C316 C 1.16760(17) -0.08409(18) 0.74628(15) 0.0221(5) Uani 1 1 d . . . . .
H31M H 1.202408 -0.123617 0.704189 0.026 Uiso 1 1 calc R U . . .
H31N H 1.185898 -0.131985 0.799052 0.026 Uiso 1 1 calc R U . . .
C317 C 1.01885(19) -0.12959(18) 0.75977(15) 0.0239(5) Uani 1 1 d . . . . .
H31O H 1.019097 -0.165328 0.817451 0.029 Uiso 1 1 calc R U . . .
H31P H 1.064204 -0.181241 0.728291 0.029 Uiso 1 1 calc R U . . .
C318 C 0.90945(19) -0.08594(19) 0.73643(15) 0.0238(5) Uani 1 1 d . . . . .
H31Q H 0.910327 -0.047856 0.679275 0.029 Uiso 1 1 calc R U . . .
H31R H 0.885645 -0.144743 0.741558 0.029 Uiso 1 1 calc R U . . .
Cl41 Cl 0.45261(5) 0.21193(5) 0.72890(4) 0.03200(14) Uani 1 1 d . . . . .
Cl42 Cl 0.46883(5) 0.03766(6) 0.89266(4) 0.03456(15) Uani 1 1 d . . . . .
C41 C 0.48122(18) 0.08260(18) 0.72872(15) 0.0224(5) Uani 1 1 d . . . . .
C42 C 0.48896(18) 0.00629(19) 0.80050(16) 0.0245(5) Uani 1 1 d . . . . .
C43 C 0.5128(2) -0.0966(2) 0.79898(18) 0.0309(6) Uani 1 1 d . . . . .
H43 H 0.517402 -0.148770 0.847738 0.037 Uiso 1 1 calc R U . . .
C44 C 0.5297(2) -0.1232(2) 0.72687(19) 0.0347(6) Uani 1 1 d . . . . .
H44 H 0.546816 -0.194138 0.725833 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5218(2) -0.0472(2) 0.65527(18) 0.0331(6) Uani 1 1 d . . . . .
H45 H 0.533443 -0.066289 0.605575 0.040 Uiso 1 1 calc R U . . .
C46 C 0.49724(19) 0.05611(19) 0.65628(16) 0.0260(5) Uani 1 1 d . . . . .
H46 H 0.491433 0.108321 0.607485 0.031 Uiso 1 1 calc R U . . .
Cl51 Cl 0.95600(5) 0.37597(8) 0.32075(5) 0.0280(3) Uani 0.6507(18) 1 d DG . P A
1
Cl52 Cl 1.19909(6) 0.29445(8) 0.33687(5) 0.0324(3) Uani 0.6507(18) 1 d DG . P A
1
C51 C 1.04720(6) 0.36806(7) 0.23717(4) 0.0226(8) Uani 0.6507(18) 1 d DG . P A 1
C52 C 1.15248(6) 0.33219(7) 0.24442(4) 0.0259(9) Uani 0.6507(18) 1 d DG . P A 1
C53 C 1.22398(8) 0.32467(12) 0.17715(5) 0.0277(9) Uani 0.6507(18) 1 d DG . P A
1
H53 H 1.296618 0.300438 0.182149 0.033 Uiso 0.6507(18) 1 calc R U P A 1
C54 C 1.18934(11) 0.35258(17) 0.10247(5) 0.0256(8) Uani 0.6507(18) 1 d DG . P A
1
H54 H 1.238506 0.346402 0.056160 0.031 Uiso 0.6507(18) 1 calc R U P A 1
C55 C 1.08398(12) 0.38933(17) 0.09461(4) 0.0288(9) Uani 0.6507(18) 1 d DG . P A
1
H55 H 1.060646 0.409185 0.043005 0.035 Uiso 0.6507(18) 1 calc R U P A 1
C56 C 1.01249(9) 0.39720(12) 0.16192(5) 0.0318(10) Uani 0.6507(18) 1 d DG . P A
1
H56 H 0.939802 0.422456 0.156810 0.038 Uiso 0.6507(18) 1 calc R U P A 1
Cl61 Cl 1.27617(15) 0.31305(19) 0.11135(14) 0.0525(7) Uani 0.3493(18) 1 d D . P
A 2
Cl62 Cl 1.0457(2) 0.3977(2) 0.06572(15) 0.0632(9) Uani 0.3493(18) 1 d D . P A 2
C61 C 1.17093(16) 0.3319(5) 0.18448(12) 0.0307(14) Uani 0.3493(18) 1 d D U P A
2
C62 C 1.07018(15) 0.3693(6) 0.16424(15) 0.0381(16) Uani 0.3493(18) 1 d D U P A
2
C63 C 0.98691(18) 0.3829(6) 0.22291(18) 0.0421(16) Uani 0.3493(18) 1 d D U P A
2
H63 H 0.917526 0.408441 0.208924 0.051 Uiso 0.3493(18) 1 calc R U P A 2
C64 C 1.0049(3) 0.3591(6) 0.30229(17) 0.0395(16) Uani 0.3493(18) 1 d D U P A 2
H64 H 0.947469 0.369201 0.342808 0.047 Uiso 0.3493(18) 1 calc R U P A 2
C65 C 1.1054(3) 0.3210(6) 0.32311(13) 0.0428(16) Uani 0.3493(18) 1 d D U P A 2
H65 H 1.117180 0.304451 0.377804 0.051 Uiso 0.3493(18) 1 calc R U P A 2
C66 C 1.1889(2) 0.3069(6) 0.26419(13) 0.0372(16) Uani 0.3493(18) 1 d D U P A 2
H66 H 1.258317 0.280260 0.278254 0.045 Uiso 0.3493(18) 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
Gd21 N105 2.4326(19) . ?
Gd21 C201 2.741(2) . ?
Gd21 C202 2.760(2) . ?
Gd21 C204 2.764(2) . ?
Gd21 C205 2.728(2) . ?
Gd21 C206 2.753(2) . ?
Gd21 C207 2.766(2) . ?
Gd21 C209 2.740(2) . ?
Gd21 C210 2.727(2) . ?
Gd21 C211 2.737(2) . ?
Gd21 C212 2.726(2) . ?
Gd21 C213 2.753(2) . ?
Mn11 N102 1.9504(18) 2_666 ?
Mn11 N102 1.9504(18) . ?
Mn11 N104 1.9530(17) 2_666 ?
Mn11 N104 1.9530(17) . ?
Mn11 C117 2.018(2) 2_666 ?
Mn11 C117 2.018(2) . ?
N101 C101 1.327(3) . ?
N101 C102 1.323(3) . ?
N102 C102 1.381(3) . ?
N102 C109 1.378(3) . ?
N103 C109 1.322(3) . ?
N103 C110 1.330(3) . ?
N104 C101 1.380(3) 2_666 ?
N104 C110 1.375(3) . ?
N105 C117 1.157(3) . ?
C101 C116 1.457(3) 2_666 ?
C102 C103 1.458(3) . ?
C103 C104 1.396(3) . ?
C103 C108 1.399(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.392(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.394(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.394(3) . ?
C108 C109 1.456(3) . ?
C110 C111 1.449(3) . ?
C111 C112 1.396(3) . ?
C111 C116 1.397(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.396(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.392(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.395(3) . ?
C201 H201 0.9500 . ?
C201 C202 1.407(4) . ?
C201 C205 1.392(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.407(4) . ?
C203 H203 0.9500 . ?
C203 C204 1.397(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.412(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C206 C207 1.408(3) . ?
C206 C210 1.400(4) . ?
C207 H207 0.9500 . ?
C207 C208 1.403(3) . ?
C208 H208 0.9500 . ?
C208 C209 1.399(4) . ?
C209 H209 0.9500 . ?
C209 C210 1.410(4) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.400(4) . ?
C211 C215 1.401(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.402(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.396(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.406(4) . ?
C215 H215 0.9500 . ?
K31 O301 2.7950(17) . ?
K31 O302 2.8783(16) . ?
K31 O303 2.8004(16) . ?
K31 O304 2.7575(16) . ?
K31 O305 2.8821(16) . ?
K31 O306 2.8218(16) . ?
K31 N301 3.016(2) . ?
K31 N302 3.0083(19) . ?
O301 C302 1.425(3) . ?
O301 C303 1.426(3) . ?
O302 C304 1.428(3) . ?
O302 C305 1.432(3) . ?
O303 C308 1.424(3) . ?
O303 C309 1.427(3) . ?
O304 C310 1.426(3) . ?
O304 C311 1.424(3) . ?
O305 C314 1.429(3) . ?
O305 C315 1.429(3) . ?
O306 C316 1.422(3) . ?
O306 C317 1.428(3) . ?
N301 C301 1.463(3) . ?
N301 C307 1.475(3) . ?
N301 C313 1.473(3) . ?
N302 C306 1.472(3) . ?
N302 C312 1.473(3) . ?
N302 C318 1.474(3) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.513(4) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.497(4) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.508(3) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.507(3) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.495(3) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.508(3) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.501(4) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.497(4) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.503(3) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
Cl41 C41 1.731(2) . ?
Cl42 C42 1.737(3) . ?
C41 C42 1.394(3) . ?
C41 C46 1.378(4) . ?
C42 C43 1.381(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(4) . ?
C46 H46 0.9500 . ?
Cl51 C51 1.7305 . ?
Cl52 C52 1.7278 . ?
C51 C52 1.3761 . ?
C51 C56 1.3890 . ?
C52 C53 1.3794 . ?
C53 H53 0.9500 . ?
C53 C54 1.3814 . ?
C54 H54 0.9500 . ?
C54 C55 1.3786 . ?
C55 H55 0.9500 . ?
C55 C56 1.3801 . ?
C56 H56 0.9500 . ?
Cl61 C61 1.7298(8) . ?
Cl62 C62 1.7270(8) . ?
C61 C62 1.3787(8) . ?
C61 C66 1.3862(8) . ?
C62 C63 1.3766(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.3825(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.3785(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.3817(9) . ?
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
N105 Gd21 C201 111.41(7) . . ?
N105 Gd21 C202 123.61(7) . . ?
N105 Gd21 C204 75.19(7) . . ?
N105 Gd21 C205 82.10(7) . . ?
N105 Gd21 C206 119.72(7) . . ?
N105 Gd21 C207 123.61(7) . . ?
N105 Gd21 C209 76.20(7) . . ?
N105 Gd21 C210 90.32(7) . . ?
N105 Gd21 C211 115.74(7) . . ?
N105 Gd21 C212 118.84(7) . . ?
N105 Gd21 C213 90.80(8) . . ?
C201 Gd21 C202 29.64(8) . . ?
C201 Gd21 C204 48.54(8) . . ?
C201 Gd21 C206 106.23(8) . . ?
C201 Gd21 C207 121.56(8) . . ?
C201 Gd21 C213 71.10(8) . . ?
C202 Gd21 C204 48.47(8) . . ?
C202 Gd21 C207 97.30(8) . . ?
C204 Gd21 C207 128.24(8) . . ?
C205 Gd21 C201 29.49(8) . . ?
C205 Gd21 C202 48.92(8) . . ?
C205 Gd21 C204 29.80(8) . . ?
C205 Gd21 C206 121.06(8) . . ?
C205 Gd21 C207 146.04(8) . . ?
C205 Gd21 C209 138.54(8) . . ?
C205 Gd21 C211 117.45(8) . . ?
C205 Gd21 C213 73.59(8) . . ?
C206 Gd21 C202 77.12(8) . . ?
C206 Gd21 C204 98.79(8) . . ?
C206 Gd21 C207 29.56(7) . . ?
C206 Gd21 C213 146.41(8) . . ?
C209 Gd21 C201 148.40(8) . . ?
C209 Gd21 C202 120.04(8) . . ?
C209 Gd21 C204 109.44(8) . . ?
C209 Gd21 C206 48.86(7) . . ?
C209 Gd21 C207 48.67(7) . . ?
C209 Gd21 C213 140.49(8) . . ?
C210 Gd21 C201 118.66(8) . . ?
C210 Gd21 C202 90.26(8) . . ?
C210 Gd21 C204 88.35(8) . . ?
C210 Gd21 C205 117.57(8) . . ?
C210 Gd21 C206 29.60(7) . . ?
C210 Gd21 C207 48.85(7) . . ?
C210 Gd21 C209 29.88(8) . . ?
C210 Gd21 C211 121.34(8) . . ?
C210 Gd21 C213 168.82(8) . . ?
C211 Gd21 C201 100.04(8) . . ?
C211 Gd21 C202 111.51(8) . . ?
C211 Gd21 C204 146.70(8) . . ?
C211 Gd21 C206 101.42(7) . . ?
C211 Gd21 C207 74.00(7) . . ?
C211 Gd21 C209 103.79(8) . . ?
C211 Gd21 C213 48.68(8) . . ?
C212 Gd21 C201 71.51(8) . . ?
C212 Gd21 C202 89.46(8) . . ?
C212 Gd21 C204 117.00(8) . . ?
C212 Gd21 C205 88.07(9) . . ?
C212 Gd21 C206 116.85(8) . . ?
C212 Gd21 C207 96.03(8) . . ?
C212 Gd21 C209 133.37(8) . . ?
C212 Gd21 C210 144.50(8) . . ?
C212 Gd21 C211 29.70(8) . . ?
C212 Gd21 C213 29.64(8) . . ?
C213 Gd21 C202 98.37(8) . . ?
C213 Gd21 C204 102.68(8) . . ?
C213 Gd21 C207 122.38(8) . . ?
N102 Mn11 N102 180.0 . 2_666 ?
N102 Mn11 N104 90.31(7) 2_666 2_666 ?
N102 Mn11 N104 89.69(7) . 2_666 ?
N102 Mn11 N104 90.31(7) . . ?
N102 Mn11 N104 89.69(7) 2_666 . ?
N102 Mn11 C117 88.78(8) . . ?
N102 Mn11 C117 91.21(8) 2_666 . ?
N102 Mn11 C117 91.21(8) . 2_666 ?
N102 Mn11 C117 88.79(8) 2_666 2_666 ?
N104 Mn11 N104 180.00(11) 2_666 . ?
N104 Mn11 C117 87.37(8) 2_666 . ?
N104 Mn11 C117 92.63(8) . . ?
N104 Mn11 C117 92.63(8) 2_666 2_666 ?
N104 Mn11 C117 87.37(8) . 2_666 ?
C117 Mn11 C117 180.0 2_666 . ?
C102 N101 C101 122.65(19) . . ?
C102 N102 Mn11 126.13(14) . . ?
C109 N102 Mn11 125.68(14) . . ?
C109 N102 C102 108.18(18) . . ?
C109 N103 C110 122.50(19) . . ?
C101 N104 Mn11 126.36(14) 2_666 . ?
C110 N104 Mn11 125.47(14) . . ?
C110 N104 C101 108.16(18) . 2_666 ?
C117 N105 Gd21 156.57(17) . . ?
N101 C101 N104 127.35(19) . 2_666 ?
N101 C101 C116 123.49(19) . 2_666 ?
N104 C101 C116 109.06(19) 2_666 2_666 ?
N101 C102 N102 127.8(2) . . ?
N101 C102 C103 123.09(19) . . ?
N102 C102 C103 109.12(18) . . ?
C104 C103 C102 132.2(2) . . ?
C104 C103 C108 121.0(2) . . ?
C108 C103 C102 106.68(19) . . ?
C103 C104 H104 121.1 . . ?
C105 C104 C103 117.8(2) . . ?
C105 C104 H104 121.1 . . ?
C104 C105 H105 119.4 . . ?
C104 C105 C106 121.3(2) . . ?
C106 C105 H105 119.4 . . ?
C105 C106 H106 119.3 . . ?
C105 C106 C107 121.4(2) . . ?
C107 C106 H106 119.3 . . ?
C106 C107 H107 121.3 . . ?
C108 C107 C106 117.4(2) . . ?
C108 C107 H107 121.3 . . ?
C103 C108 C109 106.64(19) . . ?
C107 C108 C103 121.1(2) . . ?
C107 C108 C109 132.3(2) . . ?
N102 C109 C108 109.34(18) . . ?
N103 C109 N102 127.9(2) . . ?
N103 C109 C108 122.72(19) . . ?
N103 C110 N104 128.05(19) . . ?
N103 C110 C111 122.58(19) . . ?
N104 C110 C111 109.37(18) . . ?
C112 C111 C110 131.8(2) . . ?
C112 C111 C116 121.3(2) . . ?
C116 C111 C110 106.86(19) . . ?
C111 C112 H112 121.3 . . ?
C113 C112 C111 117.4(2) . . ?
C113 C112 H112 121.3 . . ?
C112 C113 H113 119.3 . . ?
C112 C113 C114 121.5(2) . . ?
C114 C113 H113 119.3 . . ?
C113 C114 H114 119.4 . . ?
C115 C114 C113 121.3(2) . . ?
C115 C114 H114 119.4 . . ?
C114 C115 H115 121.3 . . ?
C114 C115 C116 117.4(2) . . ?
C116 C115 H115 121.3 . . ?
C111 C116 C101 106.50(19) . 2_666 ?
C115 C116 C101 132.3(2) . 2_666 ?
C115 C116 C111 121.1(2) . . ?
N105 C117 Mn11 171.91(19) . . ?
Gd21 C201 H201 115.7 . . ?
C202 C201 Gd21 75.94(14) . . ?
C202 C201 H201 125.7 . . ?
C205 C201 Gd21 74.73(14) . . ?
C205 C201 H201 125.7 . . ?
C205 C201 C202 108.6(2) . . ?
Gd21 C202 H202 115.0 . . ?
C201 C202 Gd21 74.42(14) . . ?
C201 C202 H202 126.2 . . ?
C201 C202 C203 107.6(2) . . ?
C203 C202 Gd21 76.71(14) . . ?
C203 C202 H202 126.2 . . ?
Gd21 C203 H203 117.8 . . ?
C202 C203 Gd21 73.96(14) . . ?
C202 C203 H203 126.0 . . ?
C204 C203 Gd21 74.20(14) . . ?
C204 C203 C202 107.9(2) . . ?
C204 C203 H203 126.0 . . ?
Gd21 C204 H204 115.8 . . ?
C203 C204 Gd21 76.70(15) . . ?
C203 C204 H204 125.9 . . ?
C203 C204 C205 108.3(2) . . ?
C205 C204 Gd21 73.69(14) . . ?
C205 C204 H204 125.9 . . ?
Gd21 C205 H205 113.9 . . ?
C201 C205 Gd21 75.78(14) . . ?
C201 C205 C204 107.6(2) . . ?
C201 C205 H205 126.2 . . ?
C204 C205 Gd21 76.51(14) . . ?
C204 C205 H205 126.2 . . ?
Gd21 C206 H206 116.2 . . ?
C207 C206 Gd21 75.73(13) . . ?
C207 C206 H206 126.0 . . ?
C210 C206 Gd21 74.18(13) . . ?
C210 C206 H206 126.0 . . ?
C210 C206 C207 108.0(2) . . ?
Gd21 C207 H207 115.9 . . ?
C206 C207 Gd21 74.71(13) . . ?
C206 C207 H207 126.0 . . ?
C208 C207 Gd21 75.52(13) . . ?
C208 C207 C206 107.9(2) . . ?
C208 C207 H207 126.0 . . ?
Gd21 C208 H208 116.9 . . ?
C207 C208 Gd21 75.13(13) . . ?
C207 C208 H208 125.9 . . ?
C209 C208 Gd21 74.07(13) . . ?
C209 C208 C207 108.2(2) . . ?
C209 C208 H208 125.9 . . ?
Gd21 C209 H209 115.1 . . ?
C208 C209 Gd21 76.52(13) . . ?
C208 C209 H209 126.0 . . ?
C208 C209 C210 108.0(2) . . ?
C210 C209 Gd21 74.56(13) . . ?
C210 C209 H209 126.0 . . ?
Gd21 C210 H210 114.5 . . ?
C206 C210 Gd21 76.22(14) . . ?
C206 C210 C209 107.9(2) . . ?
C206 C210 H210 126.0 . . ?
C209 C210 Gd21 75.56(13) . . ?
C209 C210 H210 126.0 . . ?
Gd21 C211 H211 115.2 . . ?
C212 C211 Gd21 74.68(14) . . ?
C212 C211 H211 125.9 . . ?
C212 C211 C215 108.3(2) . . ?
C215 C211 Gd21 76.42(13) . . ?
C215 C211 H211 125.9 . . ?
Gd21 C212 H212 114.3 . . ?
C211 C212 Gd21 75.62(13) . . ?
C211 C212 H212 126.1 . . ?
C211 C212 C213 107.7(2) . . ?
C213 C212 Gd21 76.28(14) . . ?
C213 C212 H212 126.1 . . ?
Gd21 C213 H213 116.0 . . ?
C212 C213 Gd21 74.08(14) . . ?
C212 C213 H213 125.8 . . ?
C214 C213 Gd21 76.17(14) . . ?
C214 C213 C212 108.3(2) . . ?
C214 C213 H213 125.8 . . ?
Gd21 C214 H214 116.5 . . ?
C213 C214 Gd21 74.56(14) . . ?
C213 C214 H214 126.0 . . ?
C213 C214 C215 107.9(2) . . ?
C215 C214 Gd21 75.03(13) . . ?
C215 C214 H214 126.0 . . ?
Gd21 C215 H215 116.3 . . ?
C211 C215 Gd21 74.09(13) . . ?
C211 C215 C214 107.7(2) . . ?
C211 C215 H215 126.1 . . ?
C214 C215 Gd21 75.57(13) . . ?
C214 C215 H215 126.1 . . ?
O301 K31 O302 60.23(5) . . ?
O301 K31 O303 98.14(5) . . ?
O301 K31 O305 99.32(5) . . ?
O301 K31 O306 139.29(5) . . ?
O301 K31 N301 59.91(5) . . ?
O301 K31 N302 120.19(5) . . ?
O302 K31 O305 121.58(5) . . ?
O302 K31 N301 119.19(5) . . ?
O302 K31 N302 60.69(5) . . ?
O303 K31 O302 138.78(5) . . ?
O303 K31 O305 94.85(5) . . ?
O303 K31 O306 116.38(5) . . ?
O303 K31 N301 60.41(5) . . ?
O303 K31 N302 120.55(5) . . ?
O304 K31 O301 123.57(5) . . ?
O304 K31 O302 100.12(5) . . ?
O304 K31 O303 60.91(5) . . ?
O304 K31 O305 131.72(5) . . ?
O304 K31 O306 93.20(5) . . ?
O304 K31 N301 120.88(5) . . ?
O304 K31 N302 60.17(5) . . ?
O305 K31 N301 60.34(5) . . ?
O305 K31 N302 118.61(5) . . ?
O306 K31 O302 99.88(5) . . ?
O306 K31 O305 58.96(5) . . ?
O306 K31 N301 118.52(5) . . ?
O306 K31 N302 60.54(5) . . ?
N302 K31 N301 178.81(5) . . ?
C302 O301 K31 120.30(14) . . ?
C302 O301 C303 111.26(18) . . ?
C303 O301 K31 117.18(14) . . ?
C304 O302 K31 110.74(13) . . ?
C304 O302 C305 110.40(18) . . ?
C305 O302 K31 115.18(13) . . ?
C308 O303 K31 118.52(13) . . ?
C308 O303 C309 111.68(17) . . ?
C309 O303 K31 113.91(12) . . ?
C310 O304 K31 116.67(12) . . ?
C311 O304 K31 122.21(13) . . ?
C311 O304 C310 111.16(17) . . ?
C314 O305 K31 117.45(13) . . ?
C315 O305 K31 112.59(13) . . ?
C315 O305 C314 110.81(18) . . ?
C316 O306 K31 119.36(13) . . ?
C316 O306 C317 111.19(17) . . ?
C317 O306 K31 116.54(13) . . ?
C301 N301 K31 109.57(14) . . ?
C301 N301 C307 109.76(19) . . ?
C301 N301 C313 110.0(2) . . ?
C307 N301 K31 108.91(14) . . ?
C313 N301 K31 108.49(13) . . ?
C313 N301 C307 110.11(19) . . ?
C306 N302 K31 109.35(14) . . ?
C306 N302 C312 109.72(18) . . ?
C306 N302 C318 109.96(18) . . ?
C312 N302 K31 108.74(13) . . ?
C312 N302 C318 109.69(19) . . ?
C318 N302 K31 109.35(13) . . ?
N301 C301 H30A 108.8 . . ?
N301 C301 H30B 108.8 . . ?
N301 C301 C302 114.0(2) . . ?
H30A C301 H30B 107.7 . . ?
C302 C301 H30A 108.8 . . ?
C302 C301 H30B 108.8 . . ?
O301 C302 C301 108.7(2) . . ?
O301 C302 H30C 109.9 . . ?
O301 C302 H30D 109.9 . . ?
C301 C302 H30C 109.9 . . ?
C301 C302 H30D 109.9 . . ?
H30C C302 H30D 108.3 . . ?
O301 C303 H30E 109.7 . . ?
O301 C303 H30F 109.7 . . ?
O301 C303 C304 109.8(2) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 H30E 109.7 . . ?
C304 C303 H30F 109.7 . . ?
O302 C304 C303 109.1(2) . . ?
O302 C304 H30G 109.9 . . ?
O302 C304 H30H 109.9 . . ?
C303 C304 H30G 109.9 . . ?
C303 C304 H30H 109.9 . . ?
H30G C304 H30H 108.3 . . ?
O302 C305 H30I 109.8 . . ?
O302 C305 H30J 109.8 . . ?
O302 C305 C306 109.60(19) . . ?
H30I C305 H30J 108.2 . . ?
C306 C305 H30I 109.8 . . ?
C306 C305 H30J 109.8 . . ?
N302 C306 C305 113.95(19) . . ?
N302 C306 H30K 108.8 . . ?
N302 C306 H30L 108.8 . . ?
C305 C306 H30K 108.8 . . ?
C305 C306 H30L 108.8 . . ?
H30K C306 H30L 107.7 . . ?
N301 C307 H30M 108.8 . . ?
N301 C307 H30N 108.8 . . ?
N301 C307 C308 113.7(2) . . ?
H30M C307 H30N 107.7 . . ?
C308 C307 H30M 108.8 . . ?
C308 C307 H30N 108.8 . . ?
O303 C308 C307 109.17(19) . . ?
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 109.7 . . ?
O303 C309 H30R 109.7 . . ?
O303 C309 C310 109.92(18) . . ?
H30Q C309 H30R 108.2 . . ?
C310 C309 H30Q 109.7 . . ?
C310 C309 H30R 109.7 . . ?
O304 C310 C309 109.54(18) . . ?
O304 C310 H31A 109.8 . . ?
O304 C310 H31B 109.8 . . ?
C309 C310 H31A 109.8 . . ?
C309 C310 H31B 109.8 . . ?
H31A C310 H31B 108.2 . . ?
O304 C311 H31C 109.9 . . ?
O304 C311 H31D 109.9 . . ?
O304 C311 C312 109.15(18) . . ?
H31C C311 H31D 108.3 . . ?
C312 C311 H31C 109.9 . . ?
C312 C311 H31D 109.9 . . ?
N302 C312 C311 114.07(18) . . ?
N302 C312 H31E 108.7 . . ?
N302 C312 H31F 108.7 . . ?
C311 C312 H31E 108.7 . . ?
C311 C312 H31F 108.7 . . ?
H31E C312 H31F 107.6 . . ?
N301 C313 H31G 108.7 . . ?
N301 C313 H31H 108.7 . . ?
N301 C313 C314 114.3(2) . . ?
H31G C313 H31H 107.6 . . ?
C314 C313 H31G 108.7 . . ?
C314 C313 H31H 108.7 . . ?
O305 C314 C313 109.9(2) . . ?
O305 C314 H31I 109.7 . . ?
O305 C314 H31J 109.7 . . ?
C313 C314 H31I 109.7 . . ?
C313 C314 H31J 109.7 . . ?
H31I C314 H31J 108.2 . . ?
O305 C315 H31K 109.8 . . ?
O305 C315 H31L 109.8 . . ?
O305 C315 C316 109.48(19) . . ?
H31K C315 H31L 108.2 . . ?
C316 C315 H31K 109.8 . . ?
C316 C315 H31L 109.8 . . ?
O306 C316 C315 109.52(19) . . ?
O306 C316 H31M 109.8 . . ?
O306 C316 H31N 109.8 . . ?
C315 C316 H31M 109.8 . . ?
C315 C316 H31N 109.8 . . ?
H31M C316 H31N 108.2 . . ?
O306 C317 H31O 109.9 . . ?
O306 C317 H31P 109.9 . . ?
O306 C317 C318 108.86(19) . . ?
H31O C317 H31P 108.3 . . ?
C318 C317 H31O 109.9 . . ?
C318 C317 H31P 109.9 . . ?
N302 C318 C317 114.2(2) . . ?
N302 C318 H31Q 108.7 . . ?
N302 C318 H31R 108.7 . . ?
C317 C318 H31Q 108.7 . . ?
C317 C318 H31R 108.7 . . ?
H31Q C318 H31R 107.6 . . ?
C42 C41 Cl41 120.7(2) . . ?
C46 C41 Cl41 118.80(19) . . ?
C46 C41 C42 120.5(2) . . ?
C41 C42 Cl42 121.4(2) . . ?
C43 C42 Cl42 118.8(2) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 119.4(2) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C52 C51 Cl51 121.2 . . ?
C52 C51 C56 120.1 . . ?
C56 C51 Cl51 118.8 . . ?
C51 C52 Cl52 121.6 . . ?
C51 C52 C53 120.2 . . ?
C53 C52 Cl52 118.2 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 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 . . ?
C62 C61 Cl61 120.62(7) . . ?
C62 C61 C66 120.08(6) . . ?
C66 C61 Cl61 119.28(7) . . ?
C61 C62 Cl62 121.06(7) . . ?
C63 C62 Cl62 118.67(7) . . ?
C63 C62 C61 120.26(6) . . ?
C62 C63 H63 120.2 . . ?
C62 C63 C64 119.60(7) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.52(7) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.80(7) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.73(7) . . ?
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
Gd21 C201 C202 C203 70.20(17) . . . . ?
Gd21 C201 C205 C204 -70.56(17) . . . . ?
Gd21 C202 C203 C204 67.00(17) . . . . ?
Gd21 C203 C204 C205 67.55(17) . . . . ?
Gd21 C204 C205 C201 70.06(17) . . . . ?
Gd21 C206 C207 C208 68.85(16) . . . . ?
Gd21 C206 C210 C209 -69.57(16) . . . . ?
Gd21 C207 C208 C209 67.30(16) . . . . ?
Gd21 C208 C209 C210 68.54(16) . . . . ?
Gd21 C209 C210 C206 70.01(17) . . . . ?
Gd21 C211 C212 C213 70.18(17) . . . . ?
Gd21 C211 C215 C214 -68.70(16) . . . . ?
Gd21 C212 C213 C214 69.13(17) . . . . ?
Gd21 C213 C214 C215 68.21(16) . . . . ?
Gd21 C214 C215 C211 67.70(16) . . . . ?
Mn11 N102 C102 N101 0.8(3) . . . . ?
Mn11 N102 C102 C103 -178.38(14) . . . . ?
Mn11 N102 C109 N103 -2.0(3) . . . . ?
Mn11 N102 C109 C108 178.59(14) . . . . ?
Mn11 N104 C110 N103 -2.3(3) . . . . ?
Mn11 N104 C110 C111 177.29(14) . . . . ?
N101 C102 C103 C104 -2.8(4) . . . . ?
N101 C102 C103 C108 179.4(2) . . . . ?
N102 C102 C103 C104 176.5(2) . . . . ?
N102 C102 C103 C108 -1.3(2) . . . . ?
N103 C110 C111 C112 5.2(4) . . . . ?
N103 C110 C111 C116 -178.7(2) . . . . ?
N104 C110 C111 C112 -174.4(2) . . . . ?
N104 C110 C111 C116 1.7(2) . . . . ?
C101 N101 C102 N102 -1.5(3) . . . . ?
C101 N101 C102 C103 177.6(2) . . . . ?
C101 N104 C110 N103 178.0(2) 2_666 . . . ?
C101 N104 C110 C111 -2.4(2) 2_666 . . . ?
C102 N101 C101 N104 0.5(3) . . . 2_666 ?
C102 N101 C101 C116 -175.5(2) . . . 2_666 ?
C102 N102 C109 N103 177.8(2) . . . . ?
C102 N102 C109 C108 -1.6(2) . . . . ?
C102 C103 C104 C105 -178.4(2) . . . . ?
C102 C103 C108 C107 179.2(2) . . . . ?
C102 C103 C108 C109 0.3(2) . . . . ?
C103 C104 C105 C106 -0.1(4) . . . . ?
C103 C108 C109 N102 0.7(2) . . . . ?
C103 C108 C109 N103 -178.7(2) . . . . ?
C104 C103 C108 C107 1.1(3) . . . . ?
C104 C103 C108 C109 -177.7(2) . . . . ?
C104 C105 C106 C107 0.9(4) . . . . ?
C105 C106 C107 C108 -0.7(4) . . . . ?
C106 C107 C108 C103 -0.3(3) . . . . ?
C106 C107 C108 C109 178.2(2) . . . . ?
C107 C108 C109 N102 -177.9(2) . . . . ?
C107 C108 C109 N103 2.6(4) . . . . ?
C108 C103 C104 C105 -0.9(3) . . . . ?
C109 N102 C102 N101 -179.0(2) . . . . ?
C109 N102 C102 C103 1.8(2) . . . . ?
C109 N103 C110 N104 0.5(3) . . . . ?
C109 N103 C110 C111 -179.1(2) . . . . ?
C110 N103 C109 N102 1.9(4) . . . . ?
C110 N103 C109 C108 -178.8(2) . . . . ?
C110 C111 C112 C113 175.0(2) . . . . ?
C110 C111 C116 C101 -0.4(2) . . . 2_666 ?
C110 C111 C116 C115 -177.2(2) . . . . ?
C111 C112 C113 C114 1.6(4) . . . . ?
C112 C111 C116 C101 176.2(2) . . . 2_666 ?
C112 C111 C116 C115 -0.6(3) . . . . ?
C112 C113 C114 C115 -1.4(4) . . . . ?
C113 C114 C115 C116 0.1(4) . . . . ?
C114 C115 C116 C101 -175.1(2) . . . 2_666 ?
C114 C115 C116 C111 0.8(3) . . . . ?
C116 C111 C112 C113 -0.6(3) . . . . ?
C201 C202 C203 Gd21 -68.63(17) . . . . ?
C201 C202 C203 C204 -1.6(3) . . . . ?
C202 C201 C205 Gd21 69.06(17) . . . . ?
C202 C201 C205 C204 -1.5(3) . . . . ?
C202 C203 C204 Gd21 -66.83(17) . . . . ?
C202 C203 C204 C205 0.7(3) . . . . ?
C203 C204 C205 Gd21 -69.57(18) . . . . ?
C203 C204 C205 C201 0.5(3) . . . . ?
C205 C201 C202 Gd21 -68.25(17) . . . . ?
C205 C201 C202 C203 2.0(3) . . . . ?
C206 C207 C208 Gd21 -68.30(16) . . . . ?
C206 C207 C208 C209 -1.0(3) . . . . ?
C207 C206 C210 Gd21 68.81(17) . . . . ?
C207 C206 C210 C209 -0.8(3) . . . . ?
C207 C208 C209 Gd21 -68.01(16) . . . . ?
C207 C208 C209 C210 0.5(3) . . . . ?
C208 C209 C210 Gd21 -69.88(16) . . . . ?
C208 C209 C210 C206 0.1(3) . . . . ?
C210 C206 C207 Gd21 -67.77(17) . . . . ?
C210 C206 C207 C208 1.1(3) . . . . ?
C211 C212 C213 Gd21 -69.72(17) . . . . ?
C211 C212 C213 C214 -0.6(3) . . . . ?
C212 C211 C215 Gd21 68.54(17) . . . . ?
C212 C211 C215 C214 -0.2(3) . . . . ?
C212 C213 C214 Gd21 -67.72(17) . . . . ?
C212 C213 C214 C215 0.5(3) . . . . ?
C213 C214 C215 Gd21 -67.90(17) . . . . ?
C213 C214 C215 C211 -0.2(3) . . . . ?
C215 C211 C212 Gd21 -69.71(16) . . . . ?
C215 C211 C212 C213 0.5(3) . . . . ?
K31 O301 C302 C301 47.1(2) . . . . ?
K31 O301 C303 C304 -41.6(2) . . . . ?
K31 O302 C304 C303 -54.8(2) . . . . ?
K31 O302 C305 C306 51.1(2) . . . . ?
K31 O303 C308 C307 49.8(2) . . . . ?
K31 O303 C309 C310 -48.2(2) . . . . ?
K31 O304 C310 C309 -44.6(2) . . . . ?
K31 O304 C311 C312 42.7(2) . . . . ?
K31 O305 C314 C313 44.6(2) . . . . ?
K31 O305 C315 C316 -54.5(2) . . . . ?
K31 O306 C316 C315 -38.2(2) . . . . ?
K31 O306 C317 C318 53.1(2) . . . . ?
K31 N301 C301 C302 43.9(2) . . . . ?
K31 N301 C307 C308 43.5(2) . . . . ?
K31 N301 C313 C314 48.4(2) . . . . ?
K31 N302 C306 C305 44.2(2) . . . . ?
K31 N302 C312 C311 45.2(2) . . . . ?
K31 N302 C318 C317 41.2(2) . . . . ?
O301 C303 C304 O302 65.4(3) . . . . ?
O302 C305 C306 N302 -66.3(3) . . . . ?
O303 C309 C310 O304 61.7(2) . . . . ?
O304 C311 C312 N302 -59.2(3) . . . . ?
O305 C315 C316 O306 61.5(2) . . . . ?
O306 C317 C318 N302 -64.5(3) . . . . ?
N301 C301 C302 O301 -61.3(3) . . . . ?
N301 C307 C308 O303 -63.5(3) . . . . ?
N301 C313 C314 O305 -64.7(3) . . . . ?
C301 N301 C307 C308 -76.5(3) . . . . ?
C301 N301 C313 C314 168.2(2) . . . . ?
C302 O301 C303 C304 174.5(2) . . . . ?
C303 O301 C302 C301 -170.3(2) . . . . ?
C304 O302 C305 C306 177.41(19) . . . . ?
C305 O302 C304 C303 176.41(19) . . . . ?
C306 N302 C312 C311 164.8(2) . . . . ?
C306 N302 C318 C317 -78.9(2) . . . . ?
C307 N301 C301 C302 163.4(2) . . . . ?
C307 N301 C313 C314 -70.7(3) . . . . ?
C308 O303 C309 C310 174.20(19) . . . . ?
C309 O303 C308 C307 -174.79(19) . . . . ?
C310 O304 C311 C312 -172.94(18) . . . . ?
C311 O304 C310 C309 168.91(18) . . . . ?
C312 N302 C306 C305 -75.0(2) . . . . ?
C312 N302 C318 C317 160.38(19) . . . . ?
C313 N301 C301 C302 -75.3(3) . . . . ?
C313 N301 C307 C308 162.3(2) . . . . ?
C314 O305 C315 C316 171.69(19) . . . . ?
C315 O305 C314 C313 176.00(19) . . . . ?
C316 O306 C317 C318 -165.55(19) . . . . ?
C317 O306 C316 C315 -178.31(19) . . . . ?
C318 N302 C306 C305 164.3(2) . . . . ?
C318 N302 C312 C311 -74.3(2) . . . . ?
Cl41 C41 C42 Cl42 0.8(3) . . . . ?
Cl41 C41 C42 C43 -179.44(19) . . . . ?
Cl41 C41 C46 C45 178.94(19) . . . . ?
Cl42 C42 C43 C44 -179.6(2) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C46 C41 C42 Cl42 -179.84(18) . . . . ?
C46 C41 C42 C43 -0.1(4) . . . . ?
Cl51 C51 C52 Cl52 -0.6 . . . . ?
Cl51 C51 C52 C53 178.8 . . . . ?
Cl51 C51 C56 C55 -178.6 . . . . ?
Cl52 C52 C53 C54 178.9 . . . . ?
C51 C52 C53 C54 -0.5 . . . . ?
C52 C51 C56 C55 0.5 . . . . ?
C52 C53 C54 C55 1.0 . . . . ?
C53 C54 C55 C56 -0.8 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C56 C51 C52 Cl52 -179.6 . . . . ?
C56 C51 C52 C53 -0.2 . . . . ?
Cl61 C61 C62 Cl62 0.4(10) . . . . ?
Cl61 C61 C62 C63 179.2(6) . . . . ?
Cl61 C61 C66 C65 -179.5(6) . . . . ?
Cl62 C62 C63 C64 179.1(6) . . . . ?
C61 C62 C63 C64 0.2(12) . . . . ?
C62 C61 C66 C65 -0.9(12) . . . . ?
C62 C63 C64 C65 -0.7(12) . . . . ?
C63 C64 C65 C66 0.4(12) . . . . ?
C64 C65 C66 C61 0.4(12) . . . . ?
C66 C61 C62 Cl62 -178.3(6) . . . . ?
C66 C61 C62 C63 0.6(12) . . . . ?


####################################################################### 
# 
# 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_1353_int1
_database_code_depnum_ccdc_archive 'CCDC 2117330'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_chemical_oxdiff_formula         'C276  H0  N24  O26  Nb0  K0  Fe0  Cl0  Nd0  '
_diffrn_orient_matrix_UB_11      0.0124515000
_diffrn_orient_matrix_UB_12      0.0339743000
_diffrn_orient_matrix_UB_13      0.0308617000
_diffrn_orient_matrix_UB_21      0.0109340000
_diffrn_orient_matrix_UB_22      0.0247750000
_diffrn_orient_matrix_UB_23      -0.0192435000
_diffrn_orient_matrix_UB_31      -0.0451716000
_diffrn_orient_matrix_UB_32      -0.0030746000
_diffrn_orient_matrix_UB_33      -0.0052524000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C106 H106 Cl18 Fe K2 N14 Nd2 O12'
_chemical_formula_moiety         
'C64 H30 Cl16 Fe N10 Nd2, 2(C18 H36 K N2 O6), 1(C6 H4 Cl2)'
_chemical_formula_weight         2828.67
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.890
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.2343(3)
_cell_length_b                   19.4760(5)
_cell_length_c                   20.9495(6)
_cell_angle_alpha                108.677(3)
_cell_angle_beta                 95.219(2)
_cell_angle_gamma                110.988(2)
_cell_volume                     5698.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(3)
_cell_measurement_reflns_used    19314
_cell_measurement_theta_min      1.8370
_cell_measurement_theta_max      27.9580
_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    1.649
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      101(3)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -30.00   1.00  120.00    --   11.89 -57.00   0.00   28
  2  ω    -84.00  11.00   1.00  120.00    --  -12.20 -57.00-180.00   95
  3  ω    -71.00  17.00   1.00  120.00    --  -12.20 -57.00 -60.00   88
  4  ω    -84.00   9.00   1.00  120.00    --  -12.20 -57.00  90.00   93
  5  ω    -65.00 -33.00   1.00  120.00    --  -12.20 -57.00  30.00   32
  6  ω    -30.00   9.00   1.00  120.00    --  -12.20 -57.00  30.00   39
  7  ω     15.00  40.00   1.00  120.00    --  -12.20  57.00   0.00   25
  8  ω     -1.00  59.00   1.00  120.00    --  -12.20  57.00-120.00   60
;
_diffrn_reflns_number            60835
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_theta_min         1.680
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22320
_reflns_number_gt                16309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+29.0544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22320
_refine_ls_number_parameters     1467
_refine_ls_number_restraints     832
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.229
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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 1 -2 0.0760
0 -1 2 0.0736
0 1 0 0.0456
0 -1 0 0.0662
-1 0 0 0.1224
1 -1 0 0.1082

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 0.9984 -1.9987 -0.0278 0.0632 0.0074
-0.0009 -0.9984 1.9987 0.0278 -0.0632 -0.0074
0.0002 1.0000 -0.0009 0.0339 0.0248 -0.0031
-0.0002 -1.0000 0.0009 -0.0339 -0.0248 0.0031
-0.9994 -0.0005 -0.0005 -0.0125 -0.0109 0.0451
0.9991 -0.9995 0.0015 -0.0215 -0.0139 -0.0421

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C43B-C404 \\sim C43A-C404
 with sigma of 0.02
 O41B-C43B \\sim O41A-C43A
 with sigma of 0.02
 O41B-C41B \\sim O41A-C41A
 with sigma of 0.02
 C41B-C401 \\sim C41A-C401
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim
C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121 \\sim
C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim
C129 \\sim C130 \\sim C131 \\sim C132 \\sim C133 \\sim C134: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
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(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\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(C131) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C133) \\sim Ueq,
Uanis(C134) \\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(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(N101) \\sim Ueq, Uanis(N102) \\sim Ueq,
Uanis(N103) \\sim Ueq, Uanis(N104) \\sim Ueq, Uanis(N105) \\sim Ueq,
Uanis(N106) \\sim Ueq, Uanis(N107) \\sim Ueq, Uanis(N108) \\sim Ueq,
Uanis(N109) \\sim Ueq, Uanis(N110) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41B) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O41B) = Uanis(O41A)
Uanis(C43B) = Uanis(C43A)
Uanis(C41B) = Uanis(C41A)
Uanis(N101) = Uanis(N105)
Uanis(N103) = Uanis(N107)
4. Same fragment restrains
{Cl61, Cl62, C61, C62, C63, C64, C65, C66} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl71, Cl72, C71, C72, C73, C74, C75, C76}
5. Others
 Sof(Cl71)=Sof(Cl72)=Sof(C71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(H76)=1-FVAR(1)
 Sof(Cl61)=Sof(Cl62)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=FVAR(1)
 Sof(H40C)=Sof(H40D)=Sof(H40G)=Sof(H40H)=Sof(O41B)=Sof(C41B)=Sof(H41U)=
 Sof(H41V)=Sof(C43B)=Sof(H43C)=Sof(H43D)=1-FVAR(2)
 Sof(H40A)=Sof(H40B)=Sof(H40E)=Sof(H40F)=Sof(O41A)=Sof(C41A)=Sof(H41S)=
 Sof(H41T)=Sof(C43A)=Sof(H43A)=Sof(H43B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C401(H40A,H40B), C401(H40C,H40D), C404(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),
 C41A(H41S,H41T), C43A(H43A,H43B), C41B(H41U,H41V), C43B(H43C,H43D), C501(H50A,
 H50B), C502(H50C,H50D), C503(H50E,H50F), C504(H50G,H50H), C505(H50I,H50J),
 C506(H50K,H50L), C507(H50M,H50N), C508(H50O,H50P), C509(H50Q,H50R), C510(H51A,
 H51B), C511(H51C,H51D), C512(H51E,H51F), C513(H51G,H51H), C514(H51I,H51J),
 C515(H51K,H51L), C516(H51M,H51N), C517(H51O,H51P), C518(H51Q,H51R)
6.b Aromatic/amide H refined with riding coordinates:
 C201(H201), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C207(H207), C208(H208), C209(H209), C210(H210), C211(H211), C212(H212),
 C213(H213), C214(H214), C215(H215), C301(H301), C302(H302), C303(H303),
 C304(H304), C305(H305), C306(H306), C307(H307), C308(H308), C309(H309),
 C310(H310), C311(H311), C312(H312), C313(H313), C314(H314), C315(H315),
 C63(H63), C64(H64), C65(H65), C66(H66), C73(H73), C74(H74), C75(H75), C76(H76)
;

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
Nd21 Nd 0.91669(3) 0.81751(2) 0.96756(2) 0.02527(10) Uani 1 1 d . . . . .
Nd31 Nd 0.46968(3) 0.23579(2) 0.61134(2) 0.03087(11) Uani 1 1 d . . . . .
Fe11 Fe 0.72091(6) 0.51194(5) 0.79693(5) 0.0154(2) Uani 1 1 d . . . . .
K41 K 0.91879(12) 0.14699(10) 0.65251(8) 0.0394(4) Uani 1 1 d . . . . .
O402 O 0.8463(4) 0.1343(3) 0.5225(3) 0.0488(16) Uani 1 1 d . . . . .
O403 O 1.0930(4) 0.1525(3) 0.6932(3) 0.0543(16) Uani 1 1 d . . . . .
O404 O 1.0663(3) 0.2916(3) 0.7022(3) 0.0392(14) Uani 1 1 d . . . . .
O405 O 0.8210(4) 0.0701(4) 0.7274(3) 0.0643(19) Uani 1 1 d . . . . .
O406 O 0.7814(4) 0.1929(3) 0.7034(3) 0.0454(15) Uani 1 1 d . . . . .
N401 N 0.9332(5) -0.0030(4) 0.6557(4) 0.061(2) Uani 1 1 d . . . . .
N402 N 0.8954(4) 0.2859(4) 0.6346(3) 0.0380(16) Uani 1 1 d . . . . .
C401 C 0.8815(6) -0.0740(5) 0.5919(5) 0.060(3) Uani 1 1 d D . . . .
H40A H 0.815957 -0.089465 0.590291 0.072 Uiso 0.482(7) 1 calc R U P A 1
H40B H 0.896029 -0.118279 0.594802 0.072 Uiso 0.482(7) 1 calc R U P A 1
H40C H 0.817177 -0.096626 0.594312 0.072 Uiso 0.518(7) 1 calc R U P A 2
H40D H 0.905596 -0.114660 0.589046 0.072 Uiso 0.518(7) 1 calc R U P A 2
C404 C 0.7873(6) 0.0570(5) 0.4761(4) 0.054(3) Uani 1 1 d D . . . .
H40E H 0.768844 0.056430 0.429543 0.065 Uiso 0.482(7) 1 calc R U P A 1
H40F H 0.732277 0.036012 0.493116 0.065 Uiso 0.482(7) 1 calc R U P A 1
H40G H 0.802536 0.047191 0.430294 0.065 Uiso 0.518(7) 1 calc R U P A 2
H40H H 0.724026 0.052292 0.470304 0.065 Uiso 0.518(7) 1 calc R U P A 2
C405 C 0.8201(5) 0.1927(5) 0.5137(4) 0.041(2) Uani 1 1 d . . . . .
H40I H 0.759292 0.183661 0.523385 0.049 Uiso 1 1 calc R U . . .
H40J H 0.816255 0.188768 0.465163 0.049 Uiso 1 1 calc R U . . .
C406 C 0.8867(6) 0.2734(5) 0.5613(4) 0.052(2) Uani 1 1 d . . . . .
H40K H 0.946838 0.282149 0.550391 0.062 Uiso 1 1 calc R U . . .
H40L H 0.868172 0.313456 0.552769 0.062 Uiso 1 1 calc R U . . .
C407 C 1.0297(7) 0.0126(6) 0.6677(6) 0.082(4) Uani 1 1 d . . . . .
H40M H 1.048324 0.006463 0.623193 0.098 Uiso 1 1 calc R U . . .
H40N H 1.038041 -0.027942 0.683173 0.098 Uiso 1 1 calc R U . . .
C408 C 1.0913(7) 0.0941(6) 0.7206(6) 0.082(4) Uani 1 1 d . . . . .
H40O H 1.068987 0.103938 0.763659 0.098 Uiso 1 1 calc R U . . .
H40P H 1.153389 0.097124 0.731992 0.098 Uiso 1 1 calc R U . . .
C409 C 1.1509(6) 0.2297(5) 0.7416(5) 0.061(3) Uani 1 1 d . . . . .
H40Q H 1.212944 0.232882 0.753554 0.073 Uiso 1 1 calc R U . . .
H40R H 1.128583 0.241078 0.784561 0.073 Uiso 1 1 calc R U . . .
C410 C 1.1527(5) 0.2886(5) 0.7109(5) 0.051(2) Uani 1 1 d . . . . .
H41A H 1.199385 0.341631 0.741550 0.061 Uiso 1 1 calc R U . . .
H41B H 1.168644 0.273720 0.665462 0.061 Uiso 1 1 calc R U . . .
C411 C 1.0647(5) 0.3474(4) 0.6725(4) 0.041(2) Uani 1 1 d . . . . .
H41C H 1.068643 0.328075 0.623519 0.050 Uiso 1 1 calc R U . . .
H41D H 1.117044 0.399070 0.697929 0.050 Uiso 1 1 calc R U . . .
C412 C 0.9772(5) 0.3576(4) 0.6767(4) 0.040(2) Uani 1 1 d . . . . .
H41E H 0.972653 0.373643 0.725653 0.048 Uiso 1 1 calc R U . . .
H41F H 0.979140 0.401253 0.661510 0.048 Uiso 1 1 calc R U . . .
C413 C 0.9001(8) -0.0156(6) 0.7150(6) 0.080(4) Uani 1 1 d . . . . .
H41G H 0.945724 0.024212 0.757955 0.096 Uiso 1 1 calc R U . . .
H41H H 0.893192 -0.068921 0.712801 0.096 Uiso 1 1 calc R U . . .
C414 C 0.8107(8) -0.0092(6) 0.7184(5) 0.077(4) Uani 1 1 d . . . . .
H41I H 0.764876 -0.047766 0.675096 0.092 Uiso 1 1 calc R U . . .
H41J H 0.789194 -0.022043 0.757566 0.092 Uiso 1 1 calc R U . . .
C415 C 0.7403(8) 0.0805(7) 0.7354(6) 0.082(4) Uani 1 1 d . . . . .
H41K H 0.715603 0.059803 0.770169 0.098 Uiso 1 1 calc R U . . .
H41L H 0.694460 0.050578 0.690818 0.098 Uiso 1 1 calc R U . . .
C416 C 0.7604(7) 0.1680(7) 0.7587(5) 0.071(3) Uani 1 1 d . . . . .
H41M H 0.707039 0.176958 0.771922 0.085 Uiso 1 1 calc R U . . .
H41N H 0.812324 0.198918 0.799548 0.085 Uiso 1 1 calc R U . . .
C417 C 0.8014(5) 0.2743(5) 0.7209(4) 0.046(2) Uani 1 1 d . . . . .
H41O H 0.856635 0.306890 0.758894 0.055 Uiso 1 1 calc R U . . .
H41P H 0.750546 0.285840 0.736843 0.055 Uiso 1 1 calc R U . . .
C418 C 0.8160(5) 0.2942(5) 0.6587(4) 0.042(2) Uani 1 1 d . . . . .
H41Q H 0.761342 0.259120 0.620557 0.050 Uiso 1 1 calc R U . . .
H41R H 0.823135 0.349617 0.669550 0.050 Uiso 1 1 calc R U . . .
O41A O 0.8838(9) -0.0009(7) 0.5098(6) 0.037(2) Uani 0.482(7) 1 d D . P A 1
C41A C 0.898(3) -0.065(2) 0.5252(14) 0.063(4) Uani 0.482(7) 1 d D U P A 1
H41S H 0.962155 -0.056446 0.524589 0.076 Uiso 0.482(7) 1 calc R U P A 1
H41T H 0.859398 -0.115491 0.486712 0.076 Uiso 0.482(7) 1 calc R U P A 1
C43A C 0.8436(11) 0.0087(10) 0.4745(9) 0.038(3) Uani 0.482(7) 1 d D . P A 1
H43A H 0.799552 -0.045919 0.444922 0.046 Uiso 0.482(7) 1 calc R U P A 1
H43B H 0.885113 0.025310 0.445266 0.046 Uiso 0.482(7) 1 calc R U P A 1
O41B O 0.8420(8) -0.0011(6) 0.5382(6) 0.037(2) Uani 0.518(7) 1 d D . P A 2
C41B C 0.886(3) -0.056(2) 0.5284(13) 0.063(4) Uani 0.518(7) 1 d D U P A 2
H41U H 0.950005 -0.030053 0.525613 0.076 Uiso 0.518(7) 1 calc R U P A 2
H41V H 0.853435 -0.104223 0.486045 0.076 Uiso 0.518(7) 1 calc R U P A 2
C43B C 0.7954(11) -0.0072(9) 0.5042(8) 0.038(3) Uani 0.518(7) 1 d D . P A 2
H43C H 0.739174 -0.026536 0.520295 0.046 Uiso 0.518(7) 1 calc R U P A 2
H43D H 0.790564 -0.052107 0.462639 0.046 Uiso 0.518(7) 1 calc R U P A 2
K51 K 0.56708(10) 0.04452(9) 0.15438(8) 0.0252(3) Uani 1 1 d . . . . .
Cl11 Cl 0.33603(12) 0.51543(13) 0.77948(11) 0.0441(5) Uani 1 1 d . . . . .
Cl12 Cl 0.27987(12) 0.59921(13) 0.69176(11) 0.0476(6) Uani 1 1 d . . . . .
Cl13 Cl 0.41204(13) 0.68421(12) 0.61757(11) 0.0471(6) Uani 1 1 d . . . . .
Cl14 Cl 0.60915(13) 0.69620(12) 0.63601(11) 0.0411(5) Uani 1 1 d . . . . .
Cl15 Cl 0.82372(13) 0.73959(11) 0.63803(10) 0.0378(5) Uani 1 1 d . . . . .
Cl16 Cl 0.99834(13) 0.76616(11) 0.58175(10) 0.0350(4) Uani 1 1 d . . . . .
Cl17 Cl 1.11347(12) 0.67191(11) 0.59670(10) 0.0341(4) Uani 1 1 d . . . . .
Cl18 Cl 1.07076(11) 0.56920(11) 0.68576(10) 0.0333(5) Uani 1 1 d . . . . .
Cl19 Cl 1.11254(10) 0.52819(10) 0.82722(9) 0.0237(4) Uani 1 1 d . . . . .
Cl20 Cl 1.17243(11) 0.44878(10) 0.91856(9) 0.0279(4) Uani 1 1 d . . . . .
Cl21 Cl 1.04642(11) 0.37551(10) 1.00171(9) 0.0253(4) Uani 1 1 d . . . . .
Cl22 Cl 0.84490(11) 0.34973(10) 0.97565(9) 0.0258(4) Uani 1 1 d . . . . .
Cl23 Cl 0.65669(11) 0.35514(10) 1.01567(9) 0.0283(4) Uani 1 1 d . . . . .
Cl24 Cl 0.47904(12) 0.32920(10) 1.06694(10) 0.0325(4) Uani 1 1 d . . . . .
Cl25 Cl 0.32902(12) 0.36401(11) 1.00138(11) 0.0373(5) Uani 1 1 d . . . . .
Cl26 Cl 0.35250(11) 0.42744(12) 0.88319(11) 0.0393(5) Uani 1 1 d . . . . .
O501 O 0.4413(3) -0.1177(3) 0.0827(3) 0.0340(12) Uani 1 1 d . . . . .
O502 O 0.6170(3) -0.0773(3) 0.1402(3) 0.0379(13) Uani 1 1 d . . . . .
O503 O 0.5508(3) 0.1503(3) 0.0967(3) 0.0356(13) Uani 1 1 d . . . . .
O504 O 0.7130(3) 0.1909(3) 0.1843(3) 0.0430(14) Uani 1 1 d . . . . .
O505 O 0.4290(3) 0.0554(3) 0.2235(2) 0.0336(12) Uani 1 1 d . . . . .
O506 O 0.5849(3) 0.0446(4) 0.2864(3) 0.0570(18) Uani 1 1 d . . . . .
N101 N 0.6319(3) 0.5475(3) 0.7662(3) 0.0162(8) Uani 1 1 d . U . . .
N102 N 0.7153(4) 0.6233(3) 0.7038(3) 0.0219(13) Uani 1 1 d . U . . .
N103 N 0.8010(3) 0.5612(3) 0.7458(3) 0.0165(8) Uani 1 1 d . U . . .
N104 N 0.9276(3) 0.5299(3) 0.7727(3) 0.0168(12) Uani 1 1 d . U . . .
N105 N 0.8107(3) 0.4785(3) 0.8297(3) 0.0162(8) Uani 1 1 d . U . . .
N106 N 0.7358(3) 0.4182(3) 0.9045(3) 0.0166(12) Uani 1 1 d . U . . .
N107 N 0.6419(3) 0.4650(3) 0.8499(3) 0.0165(8) Uani 1 1 d . U . . .
N108 N 0.5112(3) 0.4903(3) 0.8177(3) 0.0201(12) Uani 1 1 d . U . . .
N109 N 0.8226(4) 0.6744(3) 0.9195(3) 0.0210(13) Uani 1 1 d . U . . .
N110 N 0.6191(4) 0.3495(3) 0.6727(3) 0.0297(14) Uani 1 1 d . U . . .
N501 N 0.3881(4) 0.0108(3) 0.0724(3) 0.0299(14) Uani 1 1 d . . . . .
N502 N 0.7444(4) 0.0715(4) 0.2268(3) 0.0418(17) Uani 1 1 d . . . . .
C101 C 0.5470(4) 0.5296(4) 0.7796(3) 0.0211(14) Uani 1 1 d . U . . .
C102 C 0.4996(4) 0.5644(4) 0.7446(3) 0.0241(13) Uani 1 1 d . U . . .
C103 C 0.4119(5) 0.5628(4) 0.7393(4) 0.0285(15) Uani 1 1 d . U . . .
C104 C 0.3875(5) 0.6013(4) 0.7010(4) 0.0308(15) Uani 1 1 d . U . . .
C105 C 0.4474(5) 0.6407(4) 0.6677(4) 0.0316(15) Uani 1 1 d . U . . .
C106 C 0.5354(5) 0.6444(4) 0.6749(4) 0.0284(14) Uani 1 1 d . U . . .
C107 C 0.5602(4) 0.6052(4) 0.7127(3) 0.0232(13) Uani 1 1 d . U . . .
C108 C 0.6428(4) 0.5927(4) 0.7265(3) 0.0206(14) Uani 1 1 d . U . . .
C109 C 0.7878(4) 0.6080(4) 0.7128(3) 0.0197(13) Uani 1 1 d . U . . .
C110 C 0.8649(4) 0.6380(4) 0.6841(3) 0.0192(12) Uani 1 1 d . U . . .
C111 C 0.8886(4) 0.6894(4) 0.6491(3) 0.0216(13) Uani 1 1 d . U . . .
C112 C 0.9669(5) 0.7018(4) 0.6246(3) 0.0233(13) Uani 1 1 d . U . . .
C113 C 1.0223(4) 0.6625(4) 0.6347(3) 0.0230(13) Uani 1 1 d . U . . .
C114 C 1.0010(4) 0.6147(4) 0.6728(3) 0.0202(13) Uani 1 1 d . U . . .
C115 C 0.9234(4) 0.6033(4) 0.6980(3) 0.0199(12) Uani 1 1 d . U . . .
C116 C 0.8843(4) 0.5595(4) 0.7406(3) 0.0169(13) Uani 1 1 d . U . . .
C117 C 0.8947(4) 0.4954(3) 0.8154(3) 0.0136(12) Uani 1 1 d . U . . .
C118 C 0.9460(4) 0.4688(3) 0.8557(3) 0.0142(11) Uani 1 1 d . U . . .
C119 C 1.0356(4) 0.4768(3) 0.8651(3) 0.0152(12) Uani 1 1 d . U . . .
C120 C 1.0645(4) 0.4443(4) 0.9083(3) 0.0165(12) Uani 1 1 d . U . . .
C121 C 1.0059(4) 0.4078(4) 0.9439(3) 0.0179(12) Uani 1 1 d . U . . .
C122 C 0.9162(4) 0.3991(4) 0.9339(3) 0.0174(12) Uani 1 1 d . U . . .
C123 C 0.8877(4) 0.4322(3) 0.8913(3) 0.0163(12) Uani 1 1 d . U . . .
C124 C 0.8035(4) 0.4406(3) 0.8747(3) 0.0148(13) Uani 1 1 d . U . . .
C125 C 0.6616(4) 0.4307(4) 0.8931(3) 0.0180(13) Uani 1 1 d . U . . .
C126 C 0.5874(4) 0.4080(3) 0.9270(3) 0.0181(12) Uani 1 1 d . U . . .
C127 C 0.5750(4) 0.3770(4) 0.9783(3) 0.0206(13) Uani 1 1 d . U . . .
C128 C 0.4951(4) 0.3650(4) 1.0015(4) 0.0220(13) Uani 1 1 d . U . . .
C129 C 0.4267(4) 0.3802(4) 0.9718(4) 0.0234(14) Uani 1 1 d . U . . .
C130 C 0.4389(4) 0.4106(4) 0.9205(4) 0.0241(14) Uani 1 1 d . U . . .
C131 C 0.5202(4) 0.4267(4) 0.8989(3) 0.0187(12) Uani 1 1 d . U . . .
C132 C 0.5562(4) 0.4625(4) 0.8512(3) 0.0183(13) Uani 1 1 d . U . . .
C133 C 0.7812(4) 0.6124(4) 0.8755(3) 0.0146(13) Uani 1 1 d . U . . .
C134 C 0.6602(4) 0.4099(4) 0.7165(3) 0.0193(15) Uani 1 1 d . U . . .
C201 C 0.7508(5) 0.8307(5) 0.9498(5) 0.043(2) Uani 1 1 d . U . . .
H201 H 0.708548 0.805981 0.972632 0.052 Uiso 1 1 calc R U . . .
C202 C 0.7558(6) 0.7947(5) 0.8829(5) 0.053(3) Uani 1 1 d . U . . .
H202 H 0.718962 0.741745 0.851686 0.064 Uiso 1 1 calc R U . . .
C203 C 0.8298(6) 0.8550(6) 0.8697(5) 0.055(3) Uani 1 1 d . U . . .
H203 H 0.850692 0.850339 0.828254 0.067 Uiso 1 1 calc R U . . .
C204 C 0.8622(6) 0.9200(5) 0.9316(5) 0.046(2) Uani 1 1 d . U . . .
H204 H 0.912216 0.968597 0.939962 0.055 Uiso 1 1 calc R U . . .
C205 C 0.8145(5) 0.9062(5) 0.9784(5) 0.047(2) Uani 1 1 d . U . . .
H205 H 0.823739 0.943113 1.023766 0.056 Uiso 1 1 calc R U . . .
C206 C 0.9987(5) 0.8167(4) 1.0919(4) 0.0348(19) Uani 1 1 d . U . . .
H206 H 1.039532 0.791494 1.088070 0.042 Uiso 1 1 calc R U . . .
C207 C 0.9051(5) 0.7797(4) 1.0861(4) 0.0332(18) Uani 1 1 d . U . . .
H207 H 0.871692 0.725191 1.077773 0.040 Uiso 1 1 calc R U . . .
C208 C 0.8697(6) 0.8363(5) 1.0947(4) 0.044(2) Uani 1 1 d . U . . .
H208 H 0.808050 0.827679 1.093246 0.053 Uiso 1 1 calc R U . . .
C209 C 0.9424(7) 0.9090(5) 1.1060(4) 0.051(2) Uani 1 1 d . U . . .
H209 H 0.938113 0.958275 1.113540 0.061 Uiso 1 1 calc R U . . .
C210 C 1.0214(6) 0.8962(5) 1.1042(4) 0.048(2) Uani 1 1 d . U . . .
H210 H 1.080357 0.935077 1.110322 0.057 Uiso 1 1 calc R U . . .
C211 C 1.0782(5) 0.7981(4) 0.9500(4) 0.0298(18) Uani 1 1 d . U . . .
H211 H 1.104466 0.783700 0.983212 0.036 Uiso 1 1 calc R U . . .
C212 C 1.0164(5) 0.7457(4) 0.8871(4) 0.0319(18) Uani 1 1 d . U . . .
H212 H 0.993418 0.689393 0.869959 0.038 Uiso 1 1 calc R U . . .
C213 C 0.9941(5) 0.7904(4) 0.8538(4) 0.0342(19) Uani 1 1 d . U . . .
H213 H 0.953090 0.769698 0.810154 0.041 Uiso 1 1 calc R U . . .
C214 C 1.0427(5) 0.8711(4) 0.8956(4) 0.0316(18) Uani 1 1 d . U . . .
H214 H 1.040714 0.914704 0.885488 0.038 Uiso 1 1 calc R U . . .
C215 C 1.0948(4) 0.8755(4) 0.9553(4) 0.0286(17) Uani 1 1 d . U . . .
H215 H 1.134405 0.922903 0.992849 0.034 Uiso 1 1 calc R U . . .
C301 C 0.3807(6) 0.3387(5) 0.6431(4) 0.046(2) Uani 1 1 d . U . . .
H301 H 0.377232 0.359232 0.689991 0.055 Uiso 1 1 calc R U . . .
C302 C 0.3166(6) 0.2668(5) 0.5904(5) 0.051(2) Uani 1 1 d . U . . .
H302 H 0.262761 0.230274 0.595455 0.061 Uiso 1 1 calc R U . . .
C303 C 0.3477(5) 0.2600(5) 0.5298(4) 0.046(2) Uani 1 1 d . U . . .
H303 H 0.318068 0.217709 0.486021 0.055 Uiso 1 1 calc R U . . .
C304 C 0.4298(5) 0.3256(5) 0.5437(4) 0.040(2) Uani 1 1 d . U . . .
H304 H 0.465656 0.335603 0.511612 0.048 Uiso 1 1 calc R U . . .
C305 C 0.4490(5) 0.3735(5) 0.6140(4) 0.0342(19) Uani 1 1 d . U . . .
H305 H 0.500652 0.422142 0.637816 0.041 Uiso 1 1 calc R U . . .
C306 C 0.5681(5) 0.1510(5) 0.5492(4) 0.040(2) Uani 1 1 d . U . . .
H306 H 0.614799 0.151512 0.580447 0.048 Uiso 1 1 calc R U . . .
C307 C 0.4791(6) 0.0947(5) 0.5262(5) 0.051(2) Uani 1 1 d . U . . .
H307 H 0.453953 0.049856 0.538405 0.062 Uiso 1 1 calc R U . . .
C308 C 0.4336(7) 0.1164(6) 0.4819(5) 0.059(3) Uani 1 1 d . U . . .
H308 H 0.371233 0.088863 0.458747 0.070 Uiso 1 1 calc R U . . .
C309 C 0.4941(7) 0.1847(6) 0.4771(4) 0.056(3) Uani 1 1 d . U . . .
H309 H 0.480935 0.211999 0.449935 0.067 Uiso 1 1 calc R U . . .
C310 C 0.5778(6) 0.2062(5) 0.5192(4) 0.041(2) Uani 1 1 d . U . . .
H310 H 0.631980 0.251033 0.526065 0.050 Uiso 1 1 calc R U . . .
C311 C 0.4964(7) 0.1635(5) 0.7018(4) 0.055(2) Uani 1 1 d . U . . .
H311 H 0.541375 0.143008 0.695048 0.066 Uiso 1 1 calc R U . . .
C312 C 0.4036(7) 0.1228(5) 0.6695(5) 0.059(3) Uani 1 1 d . U . . .
H312 H 0.374669 0.069332 0.637273 0.071 Uiso 1 1 calc R U . . .
C313 C 0.3616(7) 0.1724(6) 0.6916(5) 0.063(3) Uani 1 1 d . U . . .
H313 H 0.299099 0.159777 0.676882 0.076 Uiso 1 1 calc R U . . .
C314 C 0.4264(6) 0.2449(5) 0.7399(4) 0.052(2) Uani 1 1 d . U . . .
H314 H 0.415491 0.289873 0.764393 0.062 Uiso 1 1 calc R U . . .
C315 C 0.5100(6) 0.2396(5) 0.7456(4) 0.049(2) Uani 1 1 d . U . . .
H315 H 0.566255 0.280585 0.774318 0.058 Uiso 1 1 calc R U . . .
C501 C 0.3423(5) -0.0745(4) 0.0330(4) 0.0323(18) Uani 1 1 d . . . . .
H50A H 0.367396 -0.088165 -0.008304 0.039 Uiso 1 1 calc R U . . .
H50B H 0.277030 -0.088587 0.016555 0.039 Uiso 1 1 calc R U . . .
C502 C 0.3515(5) -0.1235(4) 0.0738(4) 0.0364(19) Uani 1 1 d . . . . .
H50C H 0.337770 -0.103614 0.119527 0.044 Uiso 1 1 calc R U . . .
H50D H 0.308337 -0.179672 0.048764 0.044 Uiso 1 1 calc R U . . .
C503 C 0.4608(5) -0.1525(5) 0.1287(4) 0.038(2) Uani 1 1 d . . . . .
H50E H 0.413298 -0.206873 0.115351 0.046 Uiso 1 1 calc R U . . .
H50F H 0.461894 -0.120560 0.176519 0.046 Uiso 1 1 calc R U . . .
C504 C 0.5523(5) -0.1556(4) 0.1255(4) 0.039(2) Uani 1 1 d . . . . .
H50G H 0.569400 -0.176033 0.159818 0.047 Uiso 1 1 calc R U . . .
H50H H 0.549761 -0.191399 0.078801 0.047 Uiso 1 1 calc R U . . .
C505 C 0.7063(5) -0.0698(5) 0.1563(4) 0.044(2) Uani 1 1 d . . . . .
H50I H 0.719437 -0.103170 0.115356 0.053 Uiso 1 1 calc R U . . .
H50J H 0.713822 -0.088429 0.194360 0.053 Uiso 1 1 calc R U . . .
C506 C 0.7725(5) 0.0171(5) 0.1784(4) 0.043(2) Uani 1 1 d . . . . .
H50K H 0.833164 0.023940 0.200062 0.052 Uiso 1 1 calc R U . . .
H50L H 0.777707 0.030499 0.136747 0.052 Uiso 1 1 calc R U . . .
C507 C 0.4073(5) 0.0532(4) 0.0259(4) 0.0355(19) Uani 1 1 d . . . . .
H50M H 0.349114 0.046505 -0.000135 0.043 Uiso 1 1 calc R U . . .
H50N H 0.436946 0.028395 -0.008112 0.043 Uiso 1 1 calc R U . . .
C508 C 0.4669(5) 0.1408(4) 0.0611(4) 0.039(2) Uani 1 1 d . . . . .
H50O H 0.476699 0.165378 0.026177 0.046 Uiso 1 1 calc R U . . .
H50P H 0.437428 0.167171 0.094026 0.046 Uiso 1 1 calc R U . . .
C509 C 0.6108(5) 0.2317(4) 0.1340(5) 0.045(2) Uani 1 1 d . . . . .
H50Q H 0.595382 0.252036 0.178945 0.055 Uiso 1 1 calc R U . . .
H50R H 0.604882 0.263924 0.107194 0.055 Uiso 1 1 calc R U . . .
C510 C 0.7068(5) 0.2381(4) 0.1462(4) 0.042(2) Uani 1 1 d . . . . .
H51A H 0.722916 0.219170 0.101346 0.051 Uiso 1 1 calc R U . . .
H51B H 0.749501 0.294192 0.172448 0.051 Uiso 1 1 calc R U . . .
C511 C 0.7994(5) 0.1879(5) 0.1907(4) 0.047(2) Uani 1 1 d . . . . .
H51C H 0.847776 0.242065 0.204810 0.057 Uiso 1 1 calc R U . . .
H51D H 0.804096 0.154325 0.145605 0.057 Uiso 1 1 calc R U . . .
C512 C 0.8110(5) 0.1540(5) 0.2440(5) 0.052(2) Uani 1 1 d . . . . .
H51E H 0.872767 0.155380 0.250473 0.062 Uiso 1 1 calc R U . . .
H51F H 0.806132 0.188480 0.288639 0.062 Uiso 1 1 calc R U . . .
C513 C 0.3356(5) 0.0397(5) 0.1203(4) 0.038(2) Uani 1 1 d . . . . .
H51G H 0.287923 -0.006550 0.124390 0.046 Uiso 1 1 calc R U . . .
H51H H 0.304913 0.066205 0.100017 0.046 Uiso 1 1 calc R U . . .
C514 C 0.3914(5) 0.0966(5) 0.1913(4) 0.042(2) Uani 1 1 d . . . . .
H51I H 0.440928 0.142437 0.188263 0.051 Uiso 1 1 calc R U . . .
H51J H 0.353139 0.116707 0.219467 0.051 Uiso 1 1 calc R U . . .
C515 C 0.4757(6) 0.1022(6) 0.2941(4) 0.058(3) Uani 1 1 d . . . . .
H51K H 0.433060 0.114986 0.321702 0.070 Uiso 1 1 calc R U . . .
H51L H 0.524300 0.152611 0.297720 0.070 Uiso 1 1 calc R U . . .
C516 C 0.5157(6) 0.0560(7) 0.3213(4) 0.066(3) Uani 1 1 d . . . . .
H51M H 0.542251 0.084992 0.371647 0.079 Uiso 1 1 calc R U . . .
H51N H 0.467582 0.003711 0.313929 0.079 Uiso 1 1 calc R U . . .
C517 C 0.6725(5) 0.0888(5) 0.3263(4) 0.047(2) Uani 1 1 d . . . . .
H51O H 0.675745 0.085777 0.372703 0.056 Uiso 1 1 calc R U . . .
H51P H 0.691707 0.145179 0.332223 0.056 Uiso 1 1 calc R U . . .
C518 C 0.7344(6) 0.0554(6) 0.2899(4) 0.053(2) Uani 1 1 d . . . . .
H51Q H 0.794769 0.079234 0.321848 0.064 Uiso 1 1 calc R U . . .
H51R H 0.709165 -0.002733 0.277954 0.064 Uiso 1 1 calc R U . . .
Cl61 Cl 0.5932(3) 0.4908(3) 0.5283(3) 0.0599(16) Uani 0.507(4) 1 d D . P B 1
Cl62 Cl 0.7350(4) 0.4254(2) 0.5672(2) 0.074(2) Uani 0.507(4) 1 d D . P B 1
C61 C 0.6963(7) 0.5156(6) 0.5065(6) 0.0431(17) Uani 0.507(4) 1 d D U P B 1
C62 C 0.7566(8) 0.4863(7) 0.5221(7) 0.0431(19) Uani 0.507(4) 1 d D U P B 1
C63 C 0.8394(7) 0.5087(7) 0.5010(6) 0.043(2) Uani 0.507(4) 1 d D U P B 1
H63 H 0.883136 0.489441 0.510958 0.052 Uiso 0.507(4) 1 calc R U P B 1
C64 C 0.8551(8) 0.5602(7) 0.4650(7) 0.045(2) Uani 0.507(4) 1 d D U P B 1
H64 H 0.910746 0.576421 0.451089 0.054 Uiso 0.507(4) 1 calc R U P B 1
C65 C 0.7906(8) 0.5880(7) 0.4490(7) 0.046(2) Uani 0.507(4) 1 d D U P B 1
H65 H 0.802660 0.622313 0.424209 0.055 Uiso 0.507(4) 1 calc R U P B 1
C66 C 0.7132(8) 0.5668(7) 0.4683(7) 0.044(2) Uani 0.507(4) 1 d D U P B 1
H66 H 0.669161 0.585228 0.457074 0.053 Uiso 0.507(4) 1 calc R U P B 1
Cl71 Cl 0.8245(3) 0.4301(3) 0.5536(2) 0.0597(16) Uani 0.493(4) 1 d D . P B 2
Cl72 Cl 0.8965(3) 0.5384(3) 0.4684(2) 0.0531(14) Uani 0.493(4) 1 d D . P B 2
C71 C 0.7646(7) 0.4775(7) 0.5281(7) 0.0422(19) Uani 0.493(4) 1 d D U P B 2
C72 C 0.7957(7) 0.5242(7) 0.4915(6) 0.0434(18) Uani 0.493(4) 1 d D U P B 2
C73 C 0.7407(7) 0.5593(7) 0.4711(7) 0.045(2) Uani 0.493(4) 1 d D U P B 2
H73 H 0.759083 0.590800 0.444276 0.054 Uiso 0.493(4) 1 calc R U P B 2
C74 C 0.6580(8) 0.5462(7) 0.4916(7) 0.045(2) Uani 0.493(4) 1 d D U P B 2
H74 H 0.619191 0.567607 0.476755 0.054 Uiso 0.493(4) 1 calc R U P B 2
C75 C 0.6317(9) 0.5023(8) 0.5332(8) 0.046(2) Uani 0.493(4) 1 d D U P B 2
H75 H 0.578165 0.498205 0.549735 0.055 Uiso 0.493(4) 1 calc R U P B 2
C76 C 0.6808(7) 0.4666(7) 0.5497(6) 0.043(2) Uani 0.493(4) 1 d D U P B 2
H76 H 0.661098 0.434091 0.575560 0.051 Uiso 0.493(4) 1 calc R U P B 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd21 N109 2.448(6) . ?
Nd21 C201 2.799(7) . ?
Nd21 C203 2.809(8) . ?
Nd21 C204 2.728(8) . ?
Nd21 C205 2.768(7) . ?
Nd21 C207 2.812(7) . ?
Nd21 C208 2.785(8) . ?
Nd21 C209 2.775(8) . ?
Nd21 C210 2.806(9) . ?
Nd21 C213 2.785(7) . ?
Nd21 C214 2.753(7) . ?
Nd21 C215 2.771(6) . ?
Nd31 N110 2.491(6) . ?
Nd31 C302 2.789(8) . ?
Nd31 C303 2.762(8) . ?
Nd31 C304 2.777(8) . ?
Nd31 C305 2.804(7) . ?
Nd31 C308 2.793(8) . ?
Nd31 C309 2.785(8) . ?
Nd31 C310 2.787(7) . ?
Nd31 C311 2.785(8) . ?
Nd31 C312 2.781(9) . ?
Nd31 C313 2.784(9) . ?
Nd31 C315 2.801(8) . ?
Fe11 N101 1.953(5) . ?
Fe11 N103 1.942(5) . ?
Fe11 N105 1.950(5) . ?
Fe11 N107 1.945(5) . ?
Fe11 C133 1.942(7) . ?
Fe11 C134 1.977(7) . ?
K41 O402 2.765(6) . ?
K41 O403 2.831(6) . ?
K41 O404 2.755(5) . ?
K41 O405 2.735(6) . ?
K41 O406 2.857(6) . ?
K41 O41B 2.840(11) . ?
O402 C404 1.410(9) . ?
O402 C405 1.404(9) . ?
O403 C408 1.424(10) . ?
O403 C409 1.418(10) . ?
O404 C410 1.422(9) . ?
O404 C411 1.423(9) . ?
O405 C414 1.438(11) . ?
O405 C415 1.412(12) . ?
O406 C416 1.417(10) . ?
O406 C417 1.409(9) . ?
N401 C401 1.478(11) . ?
N401 C407 1.466(12) . ?
N401 C413 1.453(13) . ?
N402 C406 1.460(10) . ?
N402 C412 1.469(9) . ?
N402 C418 1.469(9) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C401 C41A 1.504(17) . ?
C401 C41B 1.486(16) . ?
C404 H40E 0.9900 . ?
C404 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C404 C43A 1.523(14) . ?
C404 C43B 1.580(15) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C405 C406 1.490(11) . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C407 C408 1.511(13) . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C409 C410 1.476(12) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C411 C412 1.509(10) . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C413 C414 1.507(15) . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C415 C416 1.513(14) . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C417 C418 1.489(11) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
O41A C41A 1.467(16) . ?
O41A C43A 1.047(14) . ?
C41A H41S 0.9900 . ?
C41A H41T 0.9900 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
O41B C41B 1.459(16) . ?
O41B C43B 0.937(13) . ?
C41B H41U 0.9900 . ?
C41B H41V 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
K51 O501 2.862(5) . ?
K51 O502 2.711(5) . ?
K51 O503 2.776(5) . ?
K51 O504 2.808(5) . ?
K51 O505 2.811(5) . ?
K51 O506 2.754(6) . ?
Cl11 C103 1.718(8) . ?
Cl12 C104 1.725(7) . ?
Cl13 C105 1.721(7) . ?
Cl14 C106 1.718(8) . ?
Cl15 C111 1.719(6) . ?
Cl16 C112 1.728(7) . ?
Cl17 C113 1.724(7) . ?
Cl18 C114 1.721(6) . ?
Cl19 C119 1.727(6) . ?
Cl20 C120 1.713(6) . ?
Cl21 C121 1.712(6) . ?
Cl22 C122 1.719(6) . ?
Cl23 C127 1.727(7) . ?
Cl24 C128 1.726(7) . ?
Cl25 C129 1.716(6) . ?
Cl26 C130 1.725(7) . ?
O501 C502 1.410(8) . ?
O501 C503 1.416(9) . ?
O502 C504 1.419(8) . ?
O502 C505 1.401(8) . ?
O503 C508 1.410(9) . ?
O503 C509 1.426(8) . ?
O504 C510 1.418(9) . ?
O504 C511 1.421(9) . ?
O505 C514 1.446(9) . ?
O505 C515 1.426(9) . ?
O506 C516 1.438(9) . ?
O506 C517 1.381(9) . ?
N101 C101 1.375(8) . ?
N101 C108 1.373(8) . ?
N102 C108 1.322(8) . ?
N102 C109 1.325(8) . ?
N103 C109 1.368(8) . ?
N103 C116 1.378(7) . ?
N104 C116 1.317(8) . ?
N104 C117 1.324(8) . ?
N105 C117 1.368(7) . ?
N105 C124 1.361(8) . ?
N106 C124 1.321(8) . ?
N106 C125 1.327(8) . ?
N107 C125 1.362(8) . ?
N107 C132 1.378(7) . ?
N108 C101 1.312(8) . ?
N108 C132 1.324(8) . ?
N109 C133 1.162(8) . ?
N110 C134 1.143(8) . ?
N501 C501 1.456(9) . ?
N501 C507 1.454(9) . ?
N501 C513 1.480(9) . ?
N502 C506 1.450(9) . ?
N502 C512 1.481(10) . ?
N502 C518 1.464(10) . ?
C101 C102 1.475(9) . ?
C102 C103 1.406(9) . ?
C102 C107 1.396(10) . ?
C103 C104 1.379(10) . ?
C104 C105 1.397(11) . ?
C105 C106 1.396(9) . ?
C106 C107 1.386(9) . ?
C107 C108 1.467(8) . ?
C109 C110 1.454(9) . ?
C110 C111 1.390(9) . ?
C110 C115 1.407(8) . ?
C111 C112 1.382(9) . ?
C112 C113 1.416(9) . ?
C113 C114 1.385(9) . ?
C114 C115 1.381(9) . ?
C115 C116 1.459(9) . ?
C117 C118 1.461(8) . ?
C118 C119 1.395(8) . ?
C118 C123 1.396(8) . ?
C119 C120 1.394(8) . ?
C120 C121 1.397(9) . ?
C121 C122 1.392(8) . ?
C122 C123 1.389(8) . ?
C123 C124 1.458(8) . ?
C125 C126 1.459(8) . ?
C126 C127 1.388(9) . ?
C126 C131 1.404(9) . ?
C127 C128 1.394(9) . ?
C128 C129 1.392(9) . ?
C129 C130 1.382(9) . ?
C130 C131 1.396(9) . ?
C131 C132 1.445(9) . ?
C201 H201 0.9500 . ?
C201 C202 1.377(12) . ?
C201 C205 1.351(11) . ?
C202 H202 0.9500 . ?
C202 C203 1.469(13) . ?
C203 H203 0.9500 . ?
C203 C204 1.382(12) . ?
C204 H204 0.9500 . ?
C204 C205 1.337(11) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C206 C207 1.404(10) . ?
C206 C210 1.386(10) . ?
C207 H207 0.9500 . ?
C207 C208 1.387(10) . ?
C208 H208 0.9500 . ?
C208 C209 1.411(11) . ?
C209 H209 0.9500 . ?
C209 C210 1.394(12) . ?
C210 H210 0.9500 . ?
C211 H211 0.9500 . ?
C211 C212 1.396(10) . ?
C211 C215 1.397(9) . ?
C212 H212 0.9500 . ?
C212 C213 1.393(10) . ?
C213 H213 0.9500 . ?
C213 C214 1.401(10) . ?
C214 H214 0.9500 . ?
C214 C215 1.405(10) . ?
C215 H215 0.9500 . ?
C301 H301 0.9500 . ?
C301 C302 1.422(11) . ?
C301 C305 1.381(11) . ?
C302 H302 0.9500 . ?
C302 C303 1.393(12) . ?
C303 H303 0.9500 . ?
C303 C304 1.401(11) . ?
C304 H304 0.9500 . ?
C304 C305 1.402(10) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C306 C307 1.387(11) . ?
C306 C310 1.381(11) . ?
C307 H307 0.9500 . ?
C307 C308 1.392(12) . ?
C308 H308 0.9500 . ?
C308 C309 1.383(13) . ?
C309 H309 0.9500 . ?
C309 C310 1.392(11) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C311 C312 1.405(12) . ?
C311 C315 1.396(11) . ?
C312 H312 0.9500 . ?
C312 C313 1.360(13) . ?
C313 H313 0.9500 . ?
C313 C314 1.397(12) . ?
C314 H314 0.9500 . ?
C314 C315 1.395(12) . ?
C315 H315 0.9500 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C501 C502 1.506(10) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C503 C504 1.515(10) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C505 C506 1.529(11) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C507 C508 1.508(10) . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C509 C510 1.509(11) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C511 C512 1.496(12) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C513 C514 1.498(11) . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C515 C516 1.494(13) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C517 C518 1.516(11) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
Cl61 C61 1.717(11) . ?
Cl62 C62 1.702(11) . ?
C61 C62 1.361(14) . ?
C61 C66 1.437(15) . ?
C62 C63 1.415(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.407(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.400(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.319(15) . ?
C66 H66 0.9500 . ?
Cl71 C71 1.717(11) . ?
Cl72 C72 1.702(11) . ?
C71 C72 1.361(14) . ?
C71 C76 1.437(15) . ?
C72 C73 1.415(16) . ?
C73 H73 0.9500 . ?
C73 C74 1.407(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.400(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.319(15) . ?
C76 H76 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
N109 Nd21 C201 84.3(2) . . ?
N109 Nd21 C203 97.0(3) . . ?
N109 Nd21 C204 121.2(2) . . ?
N109 Nd21 C205 112.4(2) . . ?
N109 Nd21 C207 76.9(2) . . ?
N109 Nd21 C208 92.5(2) . . ?
N109 Nd21 C209 121.3(2) . . ?
N109 Nd21 C210 121.7(2) . . ?
N109 Nd21 C213 86.6(2) . . ?
N109 Nd21 C214 115.8(2) . . ?
N109 Nd21 C215 120.45(19) . . ?
C201 Nd21 C203 47.7(3) . . ?
C201 Nd21 C207 97.2(2) . . ?
C201 Nd21 C210 114.2(3) . . ?
C203 Nd21 C207 145.0(2) . . ?
C204 Nd21 C201 46.4(3) . . ?
C204 Nd21 C203 28.9(2) . . ?
C204 Nd21 C205 28.2(2) . . ?
C204 Nd21 C207 129.2(2) . . ?
C204 Nd21 C208 100.6(2) . . ?
C204 Nd21 C209 89.2(3) . . ?
C204 Nd21 C210 108.6(3) . . ?
C204 Nd21 C213 91.1(3) . . ?
C204 Nd21 C214 78.4(2) . . ?
C204 Nd21 C215 99.2(2) . . ?
C205 Nd21 C201 28.1(2) . . ?
C205 Nd21 C203 47.6(3) . . ?
C205 Nd21 C207 102.3(2) . . ?
C205 Nd21 C208 74.1(3) . . ?
C205 Nd21 C209 70.7(3) . . ?
C205 Nd21 C210 97.1(3) . . ?
C205 Nd21 C213 118.3(3) . . ?
C205 Nd21 C215 122.0(2) . . ?
C208 Nd21 C201 74.9(3) . . ?
C208 Nd21 C203 120.0(2) . . ?
C208 Nd21 C207 28.7(2) . . ?
C208 Nd21 C210 48.0(3) . . ?
C208 Nd21 C213 166.8(2) . . ?
C209 Nd21 C201 85.3(3) . . ?
C209 Nd21 C203 116.7(3) . . ?
C209 Nd21 C207 47.6(2) . . ?
C209 Nd21 C208 29.4(2) . . ?
C209 Nd21 C210 28.9(2) . . ?
C209 Nd21 C213 146.5(3) . . ?
C210 Nd21 C203 137.3(3) . . ?
C210 Nd21 C207 47.4(2) . . ?
C213 Nd21 C201 118.1(3) . . ?
C213 Nd21 C203 73.1(2) . . ?
C213 Nd21 C207 139.3(2) . . ?
C213 Nd21 C210 122.2(2) . . ?
C214 Nd21 C201 120.5(2) . . ?
C214 Nd21 C203 73.6(2) . . ?
C214 Nd21 C205 105.9(2) . . ?
C214 Nd21 C207 140.3(2) . . ?
C214 Nd21 C208 147.8(2) . . ?
C214 Nd21 C209 119.1(3) . . ?
C214 Nd21 C210 101.3(2) . . ?
C214 Nd21 C213 29.3(2) . . ?
C214 Nd21 C215 29.5(2) . . ?
C215 Nd21 C201 145.4(2) . . ?
C215 Nd21 C203 101.9(3) . . ?
C215 Nd21 C207 111.0(2) . . ?
C215 Nd21 C208 122.9(2) . . ?
C215 Nd21 C209 99.0(3) . . ?
C215 Nd21 C210 75.0(2) . . ?
C215 Nd21 C213 48.0(2) . . ?
N110 Nd31 C302 118.9(2) . . ?
N110 Nd31 C303 117.4(2) . . ?
N110 Nd31 C304 88.8(2) . . ?
N110 Nd31 C305 73.2(2) . . ?
N110 Nd31 C308 125.3(3) . . ?
N110 Nd31 C309 101.0(3) . . ?
N110 Nd31 C310 78.1(2) . . ?
N110 Nd31 C311 89.9(2) . . ?
N110 Nd31 C312 118.0(2) . . ?
N110 Nd31 C313 117.6(2) . . ?
N110 Nd31 C315 72.8(2) . . ?
C302 Nd31 C305 47.8(2) . . ?
C302 Nd31 C308 98.4(3) . . ?
C302 Nd31 C315 110.7(3) . . ?
C303 Nd31 C302 29.1(2) . . ?
C303 Nd31 C304 29.3(2) . . ?
C303 Nd31 C305 47.7(2) . . ?
C303 Nd31 C308 77.2(3) . . ?
C303 Nd31 C309 73.2(3) . . ?
C303 Nd31 C310 99.3(3) . . ?
C303 Nd31 C311 147.4(3) . . ?
C303 Nd31 C312 118.9(3) . . ?
C303 Nd31 C313 101.0(3) . . ?
C303 Nd31 C315 139.7(3) . . ?
C304 Nd31 C302 48.3(3) . . ?
C304 Nd31 C305 29.1(2) . . ?
C304 Nd31 C308 88.4(3) . . ?
C304 Nd31 C309 71.0(2) . . ?
C304 Nd31 C310 87.8(2) . . ?
C304 Nd31 C311 167.7(3) . . ?
C304 Nd31 C312 146.8(3) . . ?
C304 Nd31 C313 123.1(3) . . ?
C304 Nd31 C315 140.1(2) . . ?
C308 Nd31 C305 117.5(3) . . ?
C308 Nd31 C315 131.2(3) . . ?
C309 Nd31 C302 101.4(3) . . ?
C309 Nd31 C305 98.2(3) . . ?
C309 Nd31 C308 28.7(3) . . ?
C309 Nd31 C310 28.9(2) . . ?
C309 Nd31 C311 121.3(3) . . ?
C309 Nd31 C315 146.2(3) . . ?
C310 Nd31 C302 128.4(3) . . ?
C310 Nd31 C305 107.8(2) . . ?
C310 Nd31 C308 47.3(3) . . ?
C310 Nd31 C315 120.9(3) . . ?
C311 Nd31 C302 123.0(3) . . ?
C311 Nd31 C305 139.6(2) . . ?
C311 Nd31 C308 102.3(3) . . ?
C311 Nd31 C310 103.9(3) . . ?
C311 Nd31 C315 28.9(2) . . ?
C312 Nd31 C302 99.2(3) . . ?
C312 Nd31 C305 136.6(3) . . ?
C312 Nd31 C308 90.9(3) . . ?
C312 Nd31 C309 118.1(3) . . ?
C312 Nd31 C310 115.4(3) . . ?
C312 Nd31 C311 29.2(3) . . ?
C312 Nd31 C313 28.3(3) . . ?
C312 Nd31 C315 47.6(3) . . ?
C313 Nd31 C302 75.4(3) . . ?
C313 Nd31 C305 108.3(3) . . ?
C313 Nd31 C308 109.1(3) . . ?
C313 Nd31 C309 137.7(3) . . ?
C313 Nd31 C310 143.4(3) . . ?
C313 Nd31 C311 47.7(3) . . ?
C313 Nd31 C315 47.7(3) . . ?
C315 Nd31 C305 111.0(2) . . ?
N101 Fe11 C134 89.5(2) . . ?
N103 Fe11 N101 89.7(2) . . ?
N103 Fe11 N105 90.5(2) . . ?
N103 Fe11 N107 178.7(2) . . ?
N103 Fe11 C133 86.9(2) . . ?
N103 Fe11 C134 92.7(2) . . ?
N105 Fe11 N101 178.6(2) . . ?
N105 Fe11 C134 91.8(2) . . ?
N107 Fe11 N101 90.2(2) . . ?
N107 Fe11 N105 89.5(2) . . ?
N107 Fe11 C134 88.6(2) . . ?
C133 Fe11 N101 90.6(2) . . ?
C133 Fe11 N105 88.1(2) . . ?
C133 Fe11 N107 91.8(2) . . ?
C133 Fe11 C134 179.6(3) . . ?
O402 K41 O403 124.43(18) . . ?
O402 K41 O406 89.23(16) . . ?
O402 K41 O41B 58.5(3) . . ?
O403 K41 O406 143.51(18) . . ?
O403 K41 O41B 99.5(3) . . ?
O404 K41 O402 102.97(18) . . ?
O404 K41 O403 61.17(17) . . ?
O404 K41 O406 101.06(16) . . ?
O404 K41 O41B 141.4(3) . . ?
O405 K41 O402 123.87(19) . . ?
O405 K41 O403 102.4(2) . . ?
O405 K41 O404 127.71(18) . . ?
O405 K41 O406 61.59(19) . . ?
O405 K41 O41B 87.3(3) . . ?
O41B K41 O406 111.3(3) . . ?
C404 O402 K41 115.7(5) . . ?
C405 O402 K41 121.2(4) . . ?
C405 O402 C404 112.4(6) . . ?
C408 O403 K41 113.2(5) . . ?
C409 O403 K41 109.6(5) . . ?
C409 O403 C408 110.5(7) . . ?
C410 O404 K41 115.7(4) . . ?
C410 O404 C411 112.0(6) . . ?
C411 O404 K41 117.0(4) . . ?
C414 O405 K41 120.5(6) . . ?
C415 O405 K41 115.1(5) . . ?
C415 O405 C414 112.0(8) . . ?
C416 O406 K41 109.9(5) . . ?
C417 O406 K41 114.0(4) . . ?
C417 O406 C416 112.4(7) . . ?
C401 N401 K41 113.7(5) . . ?
C407 N401 K41 107.3(5) . . ?
C407 N401 C401 110.3(8) . . ?
C413 N401 K41 106.8(6) . . ?
C413 N401 C401 110.0(7) . . ?
C413 N401 C407 108.5(8) . . ?
C406 N402 K41 107.5(5) . . ?
C406 N402 C412 110.3(6) . . ?
C406 N402 C418 111.7(7) . . ?
C412 N402 K41 107.6(5) . . ?
C418 N402 K41 110.8(5) . . ?
C418 N402 C412 109.0(6) . . ?
N401 C401 H40A 108.4 . . ?
N401 C401 H40B 108.4 . . ?
N401 C401 H40C 109.1 . . ?
N401 C401 H40D 109.1 . . ?
N401 C401 C41A 115.6(18) . . ?
N401 C401 C41B 112.4(17) . . ?
H40A C401 H40B 107.4 . . ?
H40C C401 H40D 107.9 . . ?
C41A C401 H40A 108.4 . . ?
C41A C401 H40B 108.4 . . ?
C41B C401 H40C 109.1 . . ?
C41B C401 H40D 109.1 . . ?
O402 C404 H40E 111.0 . . ?
O402 C404 H40F 111.0 . . ?
O402 C404 H40G 109.5 . . ?
O402 C404 H40H 109.5 . . ?
O402 C404 C43A 103.8(9) . . ?
O402 C404 C43B 110.6(8) . . ?
H40E C404 H40F 109.0 . . ?
H40G C404 H40H 108.1 . . ?
C43A C404 H40E 111.0 . . ?
C43A C404 H40F 111.0 . . ?
C43B C404 H40G 109.5 . . ?
C43B C404 H40H 109.5 . . ?
O402 C405 H40I 109.6 . . ?
O402 C405 H40J 109.6 . . ?
O402 C405 C406 110.4(7) . . ?
H40I C405 H40J 108.1 . . ?
C406 C405 H40I 109.6 . . ?
C406 C405 H40J 109.6 . . ?
N402 C406 C405 113.8(7) . . ?
N402 C406 H40K 108.8 . . ?
N402 C406 H40L 108.8 . . ?
C405 C406 H40K 108.8 . . ?
C405 C406 H40L 108.8 . . ?
H40K C406 H40L 107.7 . . ?
N401 C407 H40M 108.7 . . ?
N401 C407 H40N 108.7 . . ?
N401 C407 C408 114.3(9) . . ?
H40M C407 H40N 107.6 . . ?
C408 C407 H40M 108.7 . . ?
C408 C407 H40N 108.7 . . ?
O403 C408 C407 109.3(8) . . ?
O403 C408 H40O 109.8 . . ?
O403 C408 H40P 109.8 . . ?
C407 C408 H40O 109.8 . . ?
C407 C408 H40P 109.8 . . ?
H40O C408 H40P 108.3 . . ?
O403 C409 H40Q 109.9 . . ?
O403 C409 H40R 109.9 . . ?
O403 C409 C410 109.1(7) . . ?
H40Q C409 H40R 108.3 . . ?
C410 C409 H40Q 109.9 . . ?
C410 C409 H40R 109.9 . . ?
O404 C410 C409 110.0(7) . . ?
O404 C410 H41A 109.7 . . ?
O404 C410 H41B 109.7 . . ?
C409 C410 H41A 109.7 . . ?
C409 C410 H41B 109.7 . . ?
H41A C410 H41B 108.2 . . ?
O404 C411 H41C 110.0 . . ?
O404 C411 H41D 110.0 . . ?
O404 C411 C412 108.5(6) . . ?
H41C C411 H41D 108.4 . . ?
C412 C411 H41C 110.0 . . ?
C412 C411 H41D 110.0 . . ?
N402 C412 C411 114.1(6) . . ?
N402 C412 H41E 108.7 . . ?
N402 C412 H41F 108.7 . . ?
C411 C412 H41E 108.7 . . ?
C411 C412 H41F 108.7 . . ?
H41E C412 H41F 107.6 . . ?
N401 C413 H41G 109.0 . . ?
N401 C413 H41H 109.0 . . ?
N401 C413 C414 113.1(8) . . ?
H41G C413 H41H 107.8 . . ?
C414 C413 H41G 109.0 . . ?
C414 C413 H41H 109.0 . . ?
O405 C414 C413 109.9(8) . . ?
O405 C414 H41I 109.7 . . ?
O405 C414 H41J 109.7 . . ?
C413 C414 H41I 109.7 . . ?
C413 C414 H41J 109.7 . . ?
H41I C414 H41J 108.2 . . ?
O405 C415 H41K 109.8 . . ?
O405 C415 H41L 109.8 . . ?
O405 C415 C416 109.3(8) . . ?
H41K C415 H41L 108.3 . . ?
C416 C415 H41K 109.8 . . ?
C416 C415 H41L 109.8 . . ?
O406 C416 C415 108.6(8) . . ?
O406 C416 H41M 110.0 . . ?
O406 C416 H41N 110.0 . . ?
C415 C416 H41M 110.0 . . ?
C415 C416 H41N 110.0 . . ?
H41M C416 H41N 108.3 . . ?
O406 C417 H41O 109.9 . . ?
O406 C417 H41P 109.9 . . ?
O406 C417 C418 108.9(7) . . ?
H41O C417 H41P 108.3 . . ?
C418 C417 H41O 109.9 . . ?
C418 C417 H41P 109.9 . . ?
N402 C418 C417 114.2(7) . . ?
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 . . ?
C41A O41A K41 110.3(13) . . ?
C43A O41A K41 101.7(12) . . ?
C43A O41A C41A 142(2) . . ?
C401 C41A H41S 107.7 . . ?
C401 C41A H41T 107.7 . . ?
O41A C41A C401 118.7(15) . . ?
O41A C41A H41S 107.7 . . ?
O41A C41A H41T 107.7 . . ?
H41S C41A H41T 107.1 . . ?
C404 C43A H43A 102.5 . . ?
C404 C43A H43B 102.5 . . ?
O41A C43A C404 138.3(16) . . ?
O41A C43A H43A 102.5 . . ?
O41A C43A H43B 102.5 . . ?
H43A C43A H43B 104.9 . . ?
C41B O41B K41 119.8(17) . . ?
C43B O41B K41 115.9(13) . . ?
C43B O41B C41B 123(2) . . ?
C401 C41B H41U 111.4 . . ?
C401 C41B H41V 111.4 . . ?
O41B C41B C401 102.0(12) . . ?
O41B C41B H41U 111.4 . . ?
O41B C41B H41V 111.4 . . ?
H41U C41B H41V 109.2 . . ?
K41 C43B H43C 97.1 . . ?
K41 C43B H43D 150.3 . . ?
C404 C43B K41 86.0(7) . . ?
C404 C43B H43C 105.2 . . ?
C404 C43B H43D 105.2 . . ?
O41B C43B K41 49.6(11) . . ?
O41B C43B C404 128.3(16) . . ?
O41B C43B H43C 105.2 . . ?
O41B C43B H43D 105.2 . . ?
H43C C43B H43D 105.9 . . ?
O502 K51 O501 58.25(15) . . ?
O502 K51 O503 145.64(16) . . ?
O502 K51 O504 113.88(16) . . ?
O502 K51 O505 119.60(16) . . ?
O502 K51 O506 77.92(17) . . ?
O503 K51 O501 115.65(16) . . ?
O503 K51 O504 59.32(16) . . ?
O503 K51 O505 90.94(15) . . ?
O504 K51 O501 160.58(15) . . ?
O504 K51 O505 114.23(15) . . ?
O505 K51 O501 83.69(14) . . ?
O506 K51 O501 97.80(17) . . ?
O506 K51 O503 134.46(18) . . ?
O506 K51 O504 97.50(18) . . ?
O506 K51 O505 61.69(15) . . ?
C502 O501 K51 110.4(4) . . ?
C502 O501 C503 112.9(6) . . ?
C503 O501 K51 101.1(4) . . ?
C504 O502 K51 121.7(4) . . ?
C505 O502 K51 125.4(5) . . ?
C505 O502 C504 112.2(6) . . ?
C508 O503 K51 122.8(4) . . ?
C508 O503 C509 112.8(6) . . ?
C509 O503 K51 115.7(5) . . ?
C510 O504 K51 118.9(4) . . ?
C510 O504 C511 110.8(6) . . ?
C511 O504 K51 114.2(5) . . ?
C514 O505 K51 102.4(4) . . ?
C515 O505 K51 104.3(4) . . ?
C515 O505 C514 112.9(6) . . ?
C516 O506 K51 116.0(5) . . ?
C517 O506 K51 113.1(5) . . ?
C517 O506 C516 114.8(6) . . ?
C101 N101 Fe11 125.4(4) . . ?
C108 N101 Fe11 125.8(4) . . ?
C108 N101 C101 108.8(5) . . ?
C108 N102 C109 122.5(6) . . ?
C109 N103 Fe11 126.2(4) . . ?
C109 N103 C116 107.9(5) . . ?
C116 N103 Fe11 125.8(4) . . ?
C116 N104 C117 123.4(5) . . ?
C117 N105 Fe11 125.1(4) . . ?
C124 N105 Fe11 126.0(4) . . ?
C124 N105 C117 108.8(5) . . ?
C124 N106 C125 122.3(5) . . ?
C125 N107 Fe11 126.6(4) . . ?
C125 N107 C132 108.1(5) . . ?
C132 N107 Fe11 125.3(4) . . ?
C101 N108 C132 122.5(5) . . ?
C133 N109 Nd21 155.3(5) . . ?
C134 N110 Nd31 148.9(5) . . ?
C501 N501 K51 108.1(4) . . ?
C501 N501 C513 111.8(6) . . ?
C507 N501 K51 106.1(4) . . ?
C507 N501 C501 110.3(6) . . ?
C507 N501 C513 111.4(6) . . ?
C513 N501 K51 108.9(4) . . ?
C506 N502 K51 105.3(4) . . ?
C506 N502 C512 109.1(6) . . ?
C506 N502 C518 112.6(7) . . ?
C512 N502 K51 111.2(5) . . ?
C518 N502 K51 108.2(4) . . ?
C518 N502 C512 110.5(7) . . ?
N101 C101 C102 108.5(6) . . ?
N108 C101 N101 128.2(6) . . ?
N108 C101 C102 123.3(6) . . ?
C103 C102 C101 132.7(7) . . ?
C107 C102 C101 107.0(6) . . ?
C107 C102 C103 120.2(6) . . ?
C102 C103 Cl11 121.9(6) . . ?
C104 C103 Cl11 119.8(5) . . ?
C104 C103 C102 118.3(7) . . ?
C103 C104 Cl12 119.8(6) . . ?
C103 C104 C105 121.5(6) . . ?
C105 C104 Cl12 118.7(6) . . ?
C104 C105 Cl13 119.7(5) . . ?
C106 C105 Cl13 120.2(6) . . ?
C106 C105 C104 120.2(7) . . ?
C105 C106 Cl14 119.3(6) . . ?
C107 C106 Cl14 122.0(5) . . ?
C107 C106 C105 118.6(7) . . ?
C102 C107 C108 106.0(6) . . ?
C106 C107 C102 121.1(6) . . ?
C106 C107 C108 132.8(7) . . ?
N101 C108 C107 109.6(6) . . ?
N102 C108 N101 127.7(5) . . ?
N102 C108 C107 122.7(6) . . ?
N102 C109 N103 127.6(6) . . ?
N102 C109 C110 122.0(6) . . ?
N103 C109 C110 110.3(5) . . ?
C111 C110 C109 134.4(6) . . ?
C111 C110 C115 119.8(6) . . ?
C115 C110 C109 105.8(6) . . ?
C110 C111 Cl15 120.9(5) . . ?
C112 C111 Cl15 119.8(5) . . ?
C112 C111 C110 119.3(6) . . ?
C111 C112 Cl16 120.2(5) . . ?
C111 C112 C113 120.6(6) . . ?
C113 C112 Cl16 119.2(5) . . ?
C112 C113 Cl17 119.4(5) . . ?
C114 C113 Cl17 120.8(5) . . ?
C114 C113 C112 119.8(6) . . ?
C113 C114 Cl18 118.8(5) . . ?
C115 C114 Cl18 121.7(5) . . ?
C115 C114 C113 119.4(6) . . ?
C110 C115 C116 106.5(5) . . ?
C114 C115 C110 120.9(6) . . ?
C114 C115 C116 132.6(6) . . ?
N103 C116 C115 109.2(5) . . ?
N104 C116 N103 127.0(6) . . ?
N104 C116 C115 123.5(6) . . ?
N104 C117 N105 127.8(5) . . ?
N104 C117 C118 123.2(5) . . ?
N105 C117 C118 108.9(5) . . ?
C119 C118 C117 132.8(6) . . ?
C119 C118 C123 120.5(6) . . ?
C123 C118 C117 106.5(5) . . ?
C118 C119 Cl19 122.2(5) . . ?
C120 C119 Cl19 119.1(5) . . ?
C120 C119 C118 118.7(6) . . ?
C119 C120 Cl20 120.4(5) . . ?
C119 C120 C121 120.5(5) . . ?
C121 C120 Cl20 119.1(5) . . ?
C120 C121 Cl21 119.1(5) . . ?
C122 C121 Cl21 120.2(5) . . ?
C122 C121 C120 120.7(6) . . ?
C121 C122 Cl22 119.2(5) . . ?
C123 C122 Cl22 122.1(5) . . ?
C123 C122 C121 118.7(6) . . ?
C118 C123 C124 106.1(5) . . ?
C122 C123 C118 120.7(6) . . ?
C122 C123 C124 133.1(6) . . ?
N105 C124 C123 109.5(5) . . ?
N106 C124 N105 128.2(5) . . ?
N106 C124 C123 122.2(6) . . ?
N106 C125 N107 127.3(5) . . ?
N106 C125 C126 122.9(6) . . ?
N107 C125 C126 109.8(5) . . ?
C127 C126 C125 133.7(6) . . ?
C127 C126 C131 120.4(6) . . ?
C131 C126 C125 105.9(6) . . ?
C126 C127 Cl23 122.0(5) . . ?
C126 C127 C128 119.0(6) . . ?
C128 C127 Cl23 119.0(5) . . ?
C127 C128 Cl24 120.2(5) . . ?
C129 C128 Cl24 119.0(5) . . ?
C129 C128 C127 120.9(6) . . ?
C128 C129 Cl25 119.5(5) . . ?
C130 C129 Cl25 120.4(5) . . ?
C130 C129 C128 120.0(6) . . ?
C129 C130 Cl26 119.4(5) . . ?
C129 C130 C131 119.8(6) . . ?
C131 C130 Cl26 120.8(6) . . ?
C126 C131 C132 106.6(5) . . ?
C130 C131 C126 119.8(6) . . ?
C130 C131 C132 133.6(6) . . ?
N107 C132 C131 109.5(5) . . ?
N108 C132 N107 128.1(6) . . ?
N108 C132 C131 122.3(6) . . ?
N109 C133 Fe11 174.4(6) . . ?
N110 C134 Fe11 174.2(6) . . ?
Nd21 C201 H201 115.4 . . ?
C202 C201 Nd21 76.9(4) . . ?
C202 C201 H201 124.8 . . ?
C205 C201 Nd21 74.7(4) . . ?
C205 C201 H201 124.8 . . ?
C205 C201 C202 110.4(8) . . ?
Nd21 C202 H202 116.3 . . ?
C201 C202 Nd21 74.7(4) . . ?
C201 C202 H202 127.1 . . ?
C201 C202 C203 105.7(8) . . ?
C203 C202 Nd21 74.2(5) . . ?
C203 C202 H202 127.1 . . ?
Nd21 C203 H203 116.7 . . ?
C202 C203 Nd21 75.5(5) . . ?
C202 C203 H203 128.0 . . ?
C204 C203 Nd21 72.3(5) . . ?
C204 C203 C202 104.0(8) . . ?
C204 C203 H203 128.0 . . ?
Nd21 C204 H204 111.4 . . ?
C203 C204 Nd21 78.8(5) . . ?
C203 C204 H204 124.2 . . ?
C205 C204 Nd21 77.6(5) . . ?
C205 C204 C203 111.7(8) . . ?
C205 C204 H204 124.2 . . ?
Nd21 C205 H205 114.8 . . ?
C201 C205 Nd21 77.2(4) . . ?
C201 C205 H205 125.9 . . ?
C204 C205 Nd21 74.3(5) . . ?
C204 C205 C201 108.1(8) . . ?
C204 C205 H205 125.9 . . ?
Nd21 C206 H206 116.1 . . ?
C207 C206 Nd21 75.1(4) . . ?
C207 C206 H206 125.9 . . ?
C210 C206 Nd21 75.0(5) . . ?
C210 C206 H206 125.9 . . ?
C210 C206 C207 108.2(7) . . ?
Nd21 C207 H207 115.7 . . ?
C206 C207 Nd21 76.0(4) . . ?
C206 C207 H207 125.8 . . ?
C208 C207 Nd21 74.6(5) . . ?
C208 C207 C206 108.3(7) . . ?
C208 C207 H207 125.8 . . ?
Nd21 C208 H208 114.4 . . ?
C207 C208 Nd21 76.7(4) . . ?
C207 C208 H208 126.4 . . ?
C207 C208 C209 107.3(8) . . ?
C209 C208 Nd21 74.9(5) . . ?
C209 C208 H208 126.4 . . ?
Nd21 C209 H209 114.0 . . ?
C208 C209 Nd21 75.7(5) . . ?
C208 C209 H209 125.9 . . ?
C210 C209 Nd21 76.8(5) . . ?
C210 C209 C208 108.3(7) . . ?
C210 C209 H209 125.9 . . ?
Nd21 C210 H210 115.4 . . ?
C206 C210 Nd21 76.5(5) . . ?
C206 C210 C209 107.9(8) . . ?
C206 C210 H210 126.1 . . ?
C209 C210 Nd21 74.3(5) . . ?
C209 C210 H210 126.1 . . ?
Nd21 C211 H211 116.3 . . ?
C212 C211 Nd21 76.2(4) . . ?
C212 C211 H211 126.0 . . ?
C212 C211 C215 107.9(7) . . ?
C215 C211 Nd21 73.6(4) . . ?
C215 C211 H211 126.0 . . ?
Nd21 C212 H212 117.1 . . ?
C211 C212 Nd21 75.2(4) . . ?
C211 C212 H212 125.9 . . ?
C213 C212 Nd21 73.8(4) . . ?
C213 C212 C211 108.2(6) . . ?
C213 C212 H212 125.9 . . ?
Nd21 C213 H213 114.7 . . ?
C212 C213 Nd21 77.5(4) . . ?
C212 C213 H213 125.8 . . ?
C212 C213 C214 108.3(7) . . ?
C214 C213 Nd21 74.1(4) . . ?
C214 C213 H213 125.8 . . ?
Nd21 C214 H214 113.6 . . ?
C213 C214 Nd21 76.6(4) . . ?
C213 C214 H214 126.3 . . ?
C213 C214 C215 107.4(7) . . ?
C215 C214 Nd21 76.0(4) . . ?
C215 C214 H214 126.3 . . ?
Nd21 C215 H215 114.3 . . ?
C211 C215 Nd21 77.5(4) . . ?
C211 C215 C214 108.2(7) . . ?
C211 C215 H215 125.9 . . ?
C214 C215 Nd21 74.6(4) . . ?
C214 C215 H215 125.9 . . ?
Nd31 C301 H301 116.6 . . ?
C302 C301 Nd31 74.2(4) . . ?
C302 C301 H301 126.1 . . ?
C305 C301 Nd31 75.2(4) . . ?
C305 C301 H301 126.1 . . ?
C305 C301 C302 107.8(8) . . ?
Nd31 C302 H302 115.0 . . ?
C301 C302 Nd31 76.5(4) . . ?
C301 C302 H302 126.5 . . ?
C303 C302 Nd31 74.4(4) . . ?
C303 C302 C301 107.1(8) . . ?
C303 C302 H302 126.5 . . ?
Nd31 C303 H303 114.2 . . ?
C302 C303 Nd31 76.5(5) . . ?
C302 C303 H303 125.5 . . ?
C302 C303 C304 109.1(7) . . ?
C304 C303 Nd31 75.9(4) . . ?
C304 C303 H303 125.5 . . ?
Nd31 C304 H304 114.6 . . ?
C303 C304 Nd31 74.8(5) . . ?
C303 C304 H304 126.5 . . ?
C303 C304 C305 106.9(8) . . ?
C305 C304 Nd31 76.5(4) . . ?
C305 C304 H304 126.5 . . ?
Nd31 C305 H305 115.8 . . ?
C301 C305 Nd31 76.4(5) . . ?
C301 C305 C304 109.2(7) . . ?
C301 C305 H305 125.4 . . ?
C304 C305 Nd31 74.4(4) . . ?
C304 C305 H305 125.4 . . ?
Nd31 C306 H306 115.1 . . ?
C307 C306 Nd31 76.4(4) . . ?
C307 C306 H306 125.6 . . ?
C310 C306 Nd31 75.0(4) . . ?
C310 C306 H306 125.6 . . ?
C310 C306 C307 108.7(8) . . ?
Nd31 C307 H307 116.2 . . ?
C306 C307 Nd31 75.1(4) . . ?
C306 C307 H307 126.5 . . ?
C306 C307 C308 107.1(9) . . ?
C308 C307 Nd31 74.5(5) . . ?
C308 C307 H307 126.5 . . ?
Nd31 C308 H308 114.4 . . ?
C307 C308 Nd31 76.8(5) . . ?
C307 C308 H308 125.6 . . ?
C309 C308 Nd31 75.3(5) . . ?
C309 C308 C307 108.8(9) . . ?
C309 C308 H308 125.6 . . ?
Nd31 C309 H309 114.5 . . ?
C308 C309 Nd31 76.0(5) . . ?
C308 C309 H309 126.2 . . ?
C308 C309 C310 107.5(9) . . ?
C310 C309 Nd31 75.6(5) . . ?
C310 C309 H309 126.2 . . ?
Nd31 C310 H310 114.4 . . ?
C306 C310 Nd31 76.4(4) . . ?
C306 C310 C309 108.0(8) . . ?
C306 C310 H310 126.0 . . ?
C309 C310 Nd31 75.4(5) . . ?
C309 C310 H310 126.0 . . ?
Nd31 C311 H311 114.5 . . ?
C312 C311 Nd31 75.2(5) . . ?
C312 C311 H311 126.5 . . ?
C315 C311 Nd31 76.1(5) . . ?
C315 C311 H311 126.5 . . ?
C315 C311 C312 106.9(9) . . ?
Nd31 C312 H312 115.1 . . ?
C311 C312 Nd31 75.5(5) . . ?
C311 C312 H312 125.5 . . ?
C313 C312 Nd31 75.9(6) . . ?
C313 C312 C311 109.1(9) . . ?
C313 C312 H312 125.5 . . ?
Nd31 C313 H313 114.0 . . ?
C312 C313 Nd31 75.8(6) . . ?
C312 C313 H313 125.9 . . ?
C312 C313 C314 108.2(9) . . ?
C314 C313 Nd31 76.6(5) . . ?
C314 C313 H313 125.9 . . ?
Nd31 C314 H314 116.4 . . ?
C313 C314 Nd31 74.5(5) . . ?
C313 C314 H314 126.1 . . ?
C315 C314 Nd31 75.2(5) . . ?
C315 C314 C313 107.9(8) . . ?
C315 C314 H314 126.1 . . ?
Nd31 C315 H315 115.2 . . ?
C311 C315 Nd31 74.9(5) . . ?
C311 C315 H315 126.1 . . ?
C314 C315 Nd31 76.0(5) . . ?
C314 C315 C311 107.9(8) . . ?
C314 C315 H315 126.1 . . ?
N501 C501 H50A 108.9 . . ?
N501 C501 H50B 108.9 . . ?
N501 C501 C502 113.5(6) . . ?
H50A C501 H50B 107.7 . . ?
C502 C501 H50A 108.9 . . ?
C502 C501 H50B 108.9 . . ?
O501 C502 C501 108.5(6) . . ?
O501 C502 H50C 110.0 . . ?
O501 C502 H50D 110.0 . . ?
C501 C502 H50C 110.0 . . ?
C501 C502 H50D 110.0 . . ?
H50C C502 H50D 108.4 . . ?
K51 C503 H50E 161.7 . . ?
K51 C503 H50F 72.0 . . ?
O501 C503 K51 55.0(3) . . ?
O501 C503 H50E 109.9 . . ?
O501 C503 H50F 109.9 . . ?
O501 C503 C504 108.7(6) . . ?
H50E C503 H50F 108.3 . . ?
C504 C503 K51 86.4(4) . . ?
C504 C503 H50E 109.9 . . ?
C504 C503 H50F 109.9 . . ?
O502 C504 C503 108.0(6) . . ?
O502 C504 H50G 110.1 . . ?
O502 C504 H50H 110.1 . . ?
C503 C504 H50G 110.1 . . ?
C503 C504 H50H 110.1 . . ?
H50G C504 H50H 108.4 . . ?
O502 C505 H50I 109.7 . . ?
O502 C505 H50J 109.7 . . ?
O502 C505 C506 109.9(6) . . ?
H50I C505 H50J 108.2 . . ?
C506 C505 H50I 109.7 . . ?
C506 C505 H50J 109.7 . . ?
N502 C506 C505 112.7(6) . . ?
N502 C506 H50K 109.1 . . ?
N502 C506 H50L 109.1 . . ?
C505 C506 H50K 109.1 . . ?
C505 C506 H50L 109.1 . . ?
H50K C506 H50L 107.8 . . ?
N501 C507 H50M 108.6 . . ?
N501 C507 H50N 108.6 . . ?
N501 C507 C508 114.8(7) . . ?
H50M C507 H50N 107.6 . . ?
C508 C507 H50M 108.6 . . ?
C508 C507 H50N 108.6 . . ?
O503 C508 C507 108.7(6) . . ?
O503 C508 H50O 110.0 . . ?
O503 C508 H50P 110.0 . . ?
C507 C508 H50O 110.0 . . ?
C507 C508 H50P 110.0 . . ?
H50O C508 H50P 108.3 . . ?
O503 C509 H50Q 109.9 . . ?
O503 C509 H50R 109.9 . . ?
O503 C509 C510 108.8(6) . . ?
H50Q C509 H50R 108.3 . . ?
C510 C509 H50Q 109.9 . . ?
C510 C509 H50R 109.9 . . ?
O504 C510 C509 108.6(6) . . ?
O504 C510 H51A 110.0 . . ?
O504 C510 H51B 110.0 . . ?
C509 C510 H51A 110.0 . . ?
C509 C510 H51B 110.0 . . ?
H51A C510 H51B 108.4 . . ?
O504 C511 H51C 109.9 . . ?
O504 C511 H51D 109.9 . . ?
O504 C511 C512 109.0(6) . . ?
H51C C511 H51D 108.3 . . ?
C512 C511 H51C 109.9 . . ?
C512 C511 H51D 109.9 . . ?
N502 C512 C511 114.6(7) . . ?
N502 C512 H51E 108.6 . . ?
N502 C512 H51F 108.6 . . ?
C511 C512 H51E 108.6 . . ?
C511 C512 H51F 108.6 . . ?
H51E C512 H51F 107.6 . . ?
N501 C513 H51G 108.7 . . ?
N501 C513 H51H 108.7 . . ?
N501 C513 C514 114.2(6) . . ?
H51G C513 H51H 107.6 . . ?
C514 C513 H51G 108.7 . . ?
C514 C513 H51H 108.7 . . ?
K51 C514 H51I 71.2 . . ?
K51 C514 H51J 158.7 . . ?
O505 C514 K51 53.3(3) . . ?
O505 C514 C513 108.6(6) . . ?
O505 C514 H51I 110.0 . . ?
O505 C514 H51J 110.0 . . ?
C513 C514 K51 89.4(4) . . ?
C513 C514 H51I 110.0 . . ?
C513 C514 H51J 110.0 . . ?
H51I C514 H51J 108.4 . . ?
K51 C515 H51K 161.0 . . ?
K51 C515 H51L 76.6 . . ?
O505 C515 K51 52.1(3) . . ?
O505 C515 H51K 110.0 . . ?
O505 C515 H51L 110.0 . . ?
O505 C515 C516 108.7(7) . . ?
H51K C515 H51L 108.3 . . ?
C516 C515 K51 84.4(5) . . ?
C516 C515 H51K 110.0 . . ?
C516 C515 H51L 110.0 . . ?
O506 C516 C515 110.3(8) . . ?
O506 C516 H51M 109.6 . . ?
O506 C516 H51N 109.6 . . ?
C515 C516 H51M 109.6 . . ?
C515 C516 H51N 109.6 . . ?
H51M C516 H51N 108.1 . . ?
K51 C517 H51O 155.8 . . ?
K51 C517 H51P 85.6 . . ?
O506 C517 K51 45.8(4) . . ?
O506 C517 H51O 110.0 . . ?
O506 C517 H51P 110.0 . . ?
O506 C517 C518 108.4(7) . . ?
H51O C517 H51P 108.4 . . ?
C518 C517 K51 82.0(5) . . ?
C518 C517 H51O 110.0 . . ?
C518 C517 H51P 110.0 . . ?
N502 C518 C517 111.9(7) . . ?
N502 C518 H51Q 109.2 . . ?
N502 C518 H51R 109.2 . . ?
C517 C518 H51Q 109.2 . . ?
C517 C518 H51R 109.2 . . ?
H51Q C518 H51R 107.9 . . ?
C62 C61 Cl61 122.1(8) . . ?
C62 C61 C66 122.3(10) . . ?
C66 C61 Cl61 115.6(8) . . ?
C61 C62 Cl62 121.5(8) . . ?
C61 C62 C63 118.4(9) . . ?
C63 C62 Cl62 120.1(9) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 C62 118.3(11) . . ?
C64 C63 H63 120.9 . . ?
C63 C64 H64 119.3 . . ?
C65 C64 C63 121.5(11) . . ?
C65 C64 H64 119.3 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.3(12) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 120.4 . . ?
C65 C66 C61 119.2(11) . . ?
C65 C66 H66 120.4 . . ?
C72 C71 Cl71 122.1(8) . . ?
C72 C71 C76 122.3(10) . . ?
C76 C71 Cl71 115.6(8) . . ?
C71 C72 Cl72 121.5(8) . . ?
C71 C72 C73 118.4(9) . . ?
C73 C72 Cl72 120.1(9) . . ?
C72 C73 H73 120.9 . . ?
C74 C73 C72 118.2(11) . . ?
C74 C73 H73 120.9 . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.4(11) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.3(12) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 120.4 . . ?
C75 C76 C71 119.2(11) . . ?
C75 C76 H76 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd21 C201 C202 C203 -68.3(5) . . . . ?
Nd21 C201 C205 C204 68.5(6) . . . . ?
Nd21 C202 C203 C204 -67.2(5) . . . . ?
Nd21 C203 C204 C205 -71.7(6) . . . . ?
Nd21 C204 C205 C201 -70.5(6) . . . . ?
Nd21 C206 C207 C208 -68.2(6) . . . . ?
Nd21 C206 C210 C209 68.3(6) . . . . ?
Nd21 C207 C208 C209 -69.3(6) . . . . ?
Nd21 C208 C209 C210 -70.5(6) . . . . ?
Nd21 C209 C210 C206 -69.8(6) . . . . ?
Nd21 C211 C212 C213 67.0(5) . . . . ?
Nd21 C211 C215 C214 -68.9(5) . . . . ?
Nd21 C212 C213 C214 68.4(5) . . . . ?
Nd21 C213 C214 C215 70.4(5) . . . . ?
Nd21 C214 C215 C211 70.9(5) . . . . ?
Nd31 C301 C302 C303 -68.7(5) . . . . ?
Nd31 C301 C305 C304 67.8(5) . . . . ?
Nd31 C302 C303 C304 -69.7(5) . . . . ?
Nd31 C303 C304 C305 -70.4(5) . . . . ?
Nd31 C304 C305 C301 -69.1(6) . . . . ?
Nd31 C306 C307 C308 68.2(6) . . . . ?
Nd31 C306 C310 C309 -69.5(5) . . . . ?
Nd31 C307 C308 C309 69.2(6) . . . . ?
Nd31 C308 C309 C310 69.7(6) . . . . ?
Nd31 C309 C310 C306 70.2(5) . . . . ?
Nd31 C311 C312 C313 -69.2(7) . . . . ?
Nd31 C311 C315 C314 69.5(6) . . . . ?
Nd31 C312 C313 C314 -70.5(7) . . . . ?
Nd31 C313 C314 C315 -68.4(6) . . . . ?
Nd31 C314 C315 C311 -68.8(6) . . . . ?
Fe11 N101 C101 N108 4.2(9) . . . . ?
Fe11 N101 C101 C102 -177.3(4) . . . . ?
Fe11 N101 C108 N102 -2.9(9) . . . . ?
Fe11 N101 C108 C107 178.4(4) . . . . ?
Fe11 N103 C109 N102 -6.5(9) . . . . ?
Fe11 N103 C109 C110 176.4(4) . . . . ?
Fe11 N103 C116 N104 -5.3(9) . . . . ?
Fe11 N103 C116 C115 -179.9(4) . . . . ?
Fe11 N105 C117 N104 -6.8(9) . . . . ?
Fe11 N105 C117 C118 173.2(4) . . . . ?
Fe11 N105 C124 N106 0.6(9) . . . . ?
Fe11 N105 C124 C123 -174.8(4) . . . . ?
Fe11 N107 C125 N106 -4.4(9) . . . . ?
Fe11 N107 C125 C126 175.8(4) . . . . ?
Fe11 N107 C132 N108 0.1(9) . . . . ?
Fe11 N107 C132 C131 -177.1(4) . . . . ?
K41 O402 C404 C43A -55.2(10) . . . . ?
K41 O402 C404 C43B -13.8(10) . . . . ?
K41 O402 C405 C406 39.7(8) . . . . ?
K41 O403 C408 C407 57.0(10) . . . . ?
K41 O403 C409 C410 -55.8(8) . . . . ?
K41 O404 C410 C409 -42.1(8) . . . . ?
K41 O404 C411 C412 52.9(7) . . . . ?
K41 O405 C414 C413 43.5(10) . . . . ?
K41 O405 C415 C416 -48.6(10) . . . . ?
K41 O406 C416 C415 -51.6(9) . . . . ?
K41 O406 C417 C418 58.0(7) . . . . ?
K41 N401 C401 C41A 51.0(15) . . . . ?
K41 N401 C401 C41B 38.8(15) . . . . ?
K41 N401 C407 C408 41.2(10) . . . . ?
K41 N401 C413 C414 48.4(9) . . . . ?
K41 N402 C406 C405 48.6(8) . . . . ?
K41 N402 C412 C411 42.4(7) . . . . ?
K41 N402 C418 C417 36.5(8) . . . . ?
K41 O41A C41A C401 29(4) . . . . ?
K41 O41A C43A C404 -16(3) . . . . ?
K41 O41B C41B C401 63(3) . . . . ?
K41 O41B C43B C404 38(2) . . . . ?
O402 C404 C43A O41A 50(3) . . . . ?
O402 C404 C43B K41 10.2(7) . . . . ?
O402 C404 C43B O41B -18(2) . . . . ?
O402 C405 C406 N402 -60.9(10) . . . . ?
O403 C409 C410 O404 67.2(9) . . . . ?
O404 C411 C412 N402 -65.5(9) . . . . ?
O405 C415 C416 O406 68.9(11) . . . . ?
O406 C417 C418 N402 -64.8(9) . . . . ?
N401 C401 C41A O41A -57(4) . . . . ?
N401 C401 C41B O41B -63(3) . . . . ?
N401 C407 C408 O403 -69.3(12) . . . . ?
N401 C413 C414 O405 -63.4(11) . . . . ?
C401 N401 C407 C408 165.6(8) . . . . ?
C401 N401 C413 C414 -75.5(10) . . . . ?
C404 O402 C405 C406 -177.3(7) . . . . ?
C405 O402 C404 C43A 159.6(9) . . . . ?
C405 O402 C404 C43B -159.0(9) . . . . ?
C406 N402 C412 C411 -74.5(9) . . . . ?
C406 N402 C418 C417 156.3(7) . . . . ?
C407 N401 C401 C41A -69.6(15) . . . . ?
C407 N401 C401 C41B -81.8(15) . . . . ?
C407 N401 C413 C414 163.8(8) . . . . ?
C408 O403 C409 C410 178.7(8) . . . . ?
C409 O403 C408 C407 -179.6(9) . . . . ?
C410 O404 C411 C412 -170.1(6) . . . . ?
C411 O404 C410 C409 -179.8(7) . . . . ?
C412 N402 C406 C405 165.6(7) . . . . ?
C412 N402 C418 C417 -81.6(8) . . . . ?
C413 N401 C401 C41A 170.8(14) . . . . ?
C413 N401 C401 C41B 158.5(14) . . . . ?
C413 N401 C407 C408 -73.8(10) . . . . ?
C414 O405 C415 C416 168.8(8) . . . . ?
C415 O405 C414 C413 -176.1(9) . . . . ?
C416 O406 C417 C418 -176.0(7) . . . . ?
C417 O406 C416 C415 -179.8(8) . . . . ?
C418 N402 C406 C405 -73.1(9) . . . . ?
C418 N402 C412 C411 162.5(7) . . . . ?
C41A O41A C43A C404 131(3) . . . . ?
C43A O41A C41A C401 -116(3) . . . . ?
C41B O41B C43B K41 -168(3) . . . . ?
C41B O41B C43B C404 -130(2) . . . . ?
C43B O41B C41B C401 -130(2) . . . . ?
K51 O501 C502 C501 59.3(6) . . . . ?
K51 O501 C503 C504 -71.4(6) . . . . ?
K51 O502 C504 C503 -6.7(8) . . . . ?
K51 O502 C505 C506 -4.0(9) . . . . ?
K51 O503 C508 C507 -31.6(8) . . . . ?
K51 O503 C509 C510 53.4(7) . . . . ?
K51 O504 C510 C509 38.3(7) . . . . ?
K51 O504 C511 C512 -55.2(7) . . . . ?
K51 O505 C514 C513 74.6(6) . . . . ?
K51 O505 C515 C516 -66.8(7) . . . . ?
K51 O506 C516 C515 -26.9(9) . . . . ?
K51 O506 C517 C518 -58.2(8) . . . . ?
K51 N501 C501 C502 42.2(6) . . . . ?
K51 N501 C507 C508 -54.4(6) . . . . ?
K51 N501 C513 C514 16.3(7) . . . . ?
K51 N502 C506 C505 -59.3(7) . . . . ?
K51 N502 C512 C511 -35.7(8) . . . . ?
K51 N502 C518 C517 -42.0(8) . . . . ?
K51 C503 C504 O502 4.5(5) . . . . ?
K51 C515 C516 O506 19.0(6) . . . . ?
K51 C517 C518 N502 32.0(6) . . . . ?
Cl11 C103 C104 Cl12 -1.8(8) . . . . ?
Cl11 C103 C104 C105 179.8(5) . . . . ?
Cl12 C104 C105 Cl13 -1.2(8) . . . . ?
Cl12 C104 C105 C106 179.1(5) . . . . ?
Cl13 C105 C106 Cl14 2.6(8) . . . . ?
Cl13 C105 C106 C107 -176.7(5) . . . . ?
Cl14 C106 C107 C102 179.1(5) . . . . ?
Cl14 C106 C107 C108 -3.8(11) . . . . ?
Cl15 C111 C112 Cl16 -1.1(8) . . . . ?
Cl15 C111 C112 C113 178.5(5) . . . . ?
Cl16 C112 C113 Cl17 -6.4(8) . . . . ?
Cl16 C112 C113 C114 175.9(5) . . . . ?
Cl17 C113 C114 Cl18 3.6(8) . . . . ?
Cl17 C113 C114 C115 -174.9(5) . . . . ?
Cl18 C114 C115 C110 -176.9(5) . . . . ?
Cl18 C114 C115 C116 3.7(11) . . . . ?
Cl19 C119 C120 Cl20 -4.8(7) . . . . ?
Cl19 C119 C120 C121 175.1(5) . . . . ?
Cl20 C120 C121 Cl21 5.0(7) . . . . ?
Cl20 C120 C121 C122 -176.3(5) . . . . ?
Cl21 C121 C122 Cl22 -4.3(7) . . . . ?
Cl21 C121 C122 C123 174.4(5) . . . . ?
Cl22 C122 C123 C118 -177.1(5) . . . . ?
Cl22 C122 C123 C124 5.0(10) . . . . ?
Cl23 C127 C128 Cl24 0.3(7) . . . . ?
Cl23 C127 C128 C129 -178.7(5) . . . . ?
Cl24 C128 C129 Cl25 0.6(8) . . . . ?
Cl24 C128 C129 C130 178.5(5) . . . . ?
Cl25 C129 C130 Cl26 -3.3(8) . . . . ?
Cl25 C129 C130 C131 177.3(5) . . . . ?
Cl26 C130 C131 C126 -176.1(5) . . . . ?
Cl26 C130 C131 C132 5.3(10) . . . . ?
O501 C503 C504 O502 55.6(8) . . . . ?
O502 C505 C506 N502 45.4(9) . . . . ?
O503 C509 C510 O504 -59.2(8) . . . . ?
O504 C511 C512 N502 62.1(9) . . . . ?
O505 C515 C516 O506 65.8(9) . . . . ?
O506 C517 C518 N502 69.9(10) . . . . ?
N101 C101 C102 C103 177.9(7) . . . . ?
N101 C101 C102 C107 -2.0(7) . . . . ?
N102 C109 C110 C111 5.9(12) . . . . ?
N102 C109 C110 C115 -174.1(6) . . . . ?
N103 C109 C110 C111 -176.7(7) . . . . ?
N103 C109 C110 C115 3.2(7) . . . . ?
N104 C117 C118 C119 6.1(10) . . . . ?
N104 C117 C118 C123 -177.0(6) . . . . ?
N105 C117 C118 C119 -173.9(6) . . . . ?
N105 C117 C118 C123 2.9(7) . . . . ?
N106 C125 C126 C127 5.6(11) . . . . ?
N106 C125 C126 C131 -176.8(6) . . . . ?
N107 C125 C126 C127 -174.6(6) . . . . ?
N107 C125 C126 C131 3.1(7) . . . . ?
N108 C101 C102 C103 -3.5(11) . . . . ?
N108 C101 C102 C107 176.6(6) . . . . ?
N501 C501 C502 O501 -72.5(7) . . . . ?
N501 C507 C508 O503 59.8(8) . . . . ?
N501 C513 C514 K51 -13.4(6) . . . . ?
N501 C513 C514 O505 -64.0(8) . . . . ?
C101 N101 C108 N102 178.5(6) . . . . ?
C101 N101 C108 C107 -0.1(7) . . . . ?
C101 N108 C132 N107 -3.6(10) . . . . ?
C101 N108 C132 C131 173.3(6) . . . . ?
C101 C102 C103 Cl11 1.7(11) . . . . ?
C101 C102 C103 C104 -179.0(7) . . . . ?
C101 C102 C107 C106 179.7(6) . . . . ?
C101 C102 C107 C108 1.8(7) . . . . ?
C102 C103 C104 Cl12 178.8(5) . . . . ?
C102 C103 C104 C105 0.4(10) . . . . ?
C102 C107 C108 N101 -1.1(7) . . . . ?
C102 C107 C108 N102 -179.8(6) . . . . ?
C103 C102 C107 C106 -0.3(10) . . . . ?
C103 C102 C107 C108 -178.1(6) . . . . ?
C103 C104 C105 Cl13 177.3(5) . . . . ?
C103 C104 C105 C106 -2.4(11) . . . . ?
C104 C105 C106 Cl14 -177.7(5) . . . . ?
C104 C105 C106 C107 3.0(10) . . . . ?
C105 C106 C107 C102 -1.7(10) . . . . ?
C105 C106 C107 C108 175.4(7) . . . . ?
C106 C107 C108 N101 -178.6(7) . . . . ?
C106 C107 C108 N102 2.7(11) . . . . ?
C107 C102 C103 Cl11 -178.4(5) . . . . ?
C107 C102 C103 C104 0.9(10) . . . . ?
C108 N101 C101 N108 -177.2(6) . . . . ?
C108 N101 C101 C102 1.3(7) . . . . ?
C108 N102 C109 N103 -0.7(10) . . . . ?
C108 N102 C109 C110 176.2(6) . . . . ?
C109 N102 C108 N101 5.6(10) . . . . ?
C109 N102 C108 C107 -175.9(6) . . . . ?
C109 N103 C116 N104 170.6(6) . . . . ?
C109 N103 C116 C115 -3.9(7) . . . . ?
C109 C110 C111 Cl15 5.8(11) . . . . ?
C109 C110 C111 C112 -176.0(7) . . . . ?
C109 C110 C115 C114 175.1(6) . . . . ?
C109 C110 C115 C116 -5.4(7) . . . . ?
C110 C111 C112 Cl16 -179.4(5) . . . . ?
C110 C111 C112 C113 0.3(10) . . . . ?
C110 C115 C116 N103 5.9(7) . . . . ?
C110 C115 C116 N104 -168.8(6) . . . . ?
C111 C110 C115 C114 -5.0(10) . . . . ?
C111 C110 C115 C116 174.6(6) . . . . ?
C111 C112 C113 Cl17 174.0(5) . . . . ?
C111 C112 C113 C114 -3.7(10) . . . . ?
C112 C113 C114 Cl18 -178.7(5) . . . . ?
C112 C113 C114 C115 2.8(10) . . . . ?
C113 C114 C115 C110 1.5(10) . . . . ?
C113 C114 C115 C116 -177.9(6) . . . . ?
C114 C115 C116 N103 -174.6(7) . . . . ?
C114 C115 C116 N104 10.7(11) . . . . ?
C115 C110 C111 Cl15 -174.2(5) . . . . ?
C115 C110 C111 C112 4.0(10) . . . . ?
C116 N103 C109 N102 177.6(6) . . . . ?
C116 N103 C109 C110 0.5(7) . . . . ?
C116 N104 C117 N105 5.6(10) . . . . ?
C116 N104 C117 C118 -174.5(6) . . . . ?
C117 N104 C116 N103 1.0(10) . . . . ?
C117 N104 C116 C115 174.8(6) . . . . ?
C117 N105 C124 N106 175.7(6) . . . . ?
C117 N105 C124 C123 0.3(7) . . . . ?
C117 C118 C119 Cl19 1.4(10) . . . . ?
C117 C118 C119 C120 179.5(6) . . . . ?
C117 C118 C123 C122 179.0(5) . . . . ?
C117 C118 C123 C124 -2.6(6) . . . . ?
C118 C119 C120 Cl20 177.1(5) . . . . ?
C118 C119 C120 C121 -3.0(9) . . . . ?
C118 C123 C124 N105 1.5(7) . . . . ?
C118 C123 C124 N106 -174.2(6) . . . . ?
C119 C118 C123 C122 -3.7(9) . . . . ?
C119 C118 C123 C124 174.7(5) . . . . ?
C119 C120 C121 Cl21 -174.9(5) . . . . ?
C119 C120 C121 C122 3.8(9) . . . . ?
C120 C121 C122 Cl22 177.0(5) . . . . ?
C120 C121 C122 C123 -4.3(9) . . . . ?
C121 C122 C123 C118 4.3(9) . . . . ?
C121 C122 C123 C124 -173.6(6) . . . . ?
C122 C123 C124 N105 179.6(6) . . . . ?
C122 C123 C124 N106 3.9(11) . . . . ?
C123 C118 C119 Cl19 -175.0(5) . . . . ?
C123 C118 C119 C120 3.0(9) . . . . ?
C124 N105 C117 N104 178.0(6) . . . . ?
C124 N105 C117 C118 -2.0(7) . . . . ?
C124 N106 C125 N107 1.7(10) . . . . ?
C124 N106 C125 C126 -178.5(6) . . . . ?
C125 N106 C124 N105 0.3(10) . . . . ?
C125 N106 C124 C123 175.2(6) . . . . ?
C125 N107 C132 N108 178.8(6) . . . . ?
C125 N107 C132 C131 1.6(7) . . . . ?
C125 C126 C127 Cl23 -1.2(10) . . . . ?
C125 C126 C127 C128 177.2(6) . . . . ?
C125 C126 C131 C130 179.1(6) . . . . ?
C125 C126 C131 C132 -2.0(7) . . . . ?
C126 C127 C128 Cl24 -178.1(5) . . . . ?
C126 C127 C128 C129 2.9(9) . . . . ?
C126 C131 C132 N107 0.3(7) . . . . ?
C126 C131 C132 N108 -177.1(6) . . . . ?
C127 C126 C131 C130 -2.9(9) . . . . ?
C127 C126 C131 C132 176.0(6) . . . . ?
C127 C128 C129 Cl25 179.5(5) . . . . ?
C127 C128 C129 C130 -2.5(10) . . . . ?
C128 C129 C130 Cl26 178.8(5) . . . . ?
C128 C129 C130 C131 -0.6(10) . . . . ?
C129 C130 C131 C126 3.3(9) . . . . ?
C129 C130 C131 C132 -175.3(7) . . . . ?
C130 C131 C132 N107 179.1(7) . . . . ?
C130 C131 C132 N108 1.7(11) . . . . ?
C131 C126 C127 Cl23 -178.6(5) . . . . ?
C131 C126 C127 C128 -0.2(9) . . . . ?
C132 N107 C125 N106 177.0(6) . . . . ?
C132 N107 C125 C126 -2.9(7) . . . . ?
C132 N108 C101 N101 1.3(10) . . . . ?
C132 N108 C101 C102 -177.0(6) . . . . ?
C201 C202 C203 Nd21 68.7(5) . . . . ?
C201 C202 C203 C204 1.5(8) . . . . ?
C202 C201 C205 Nd21 -69.4(6) . . . . ?
C202 C201 C205 C204 -0.9(9) . . . . ?
C202 C203 C204 Nd21 69.5(5) . . . . ?
C202 C203 C204 C205 -2.1(9) . . . . ?
C203 C204 C205 Nd21 72.5(6) . . . . ?
C203 C204 C205 C201 2.0(10) . . . . ?
C205 C201 C202 Nd21 68.0(6) . . . . ?
C205 C201 C202 C203 -0.4(9) . . . . ?
C206 C207 C208 Nd21 69.2(5) . . . . ?
C206 C207 C208 C209 -0.1(9) . . . . ?
C207 C206 C210 Nd21 -68.4(5) . . . . ?
C207 C206 C210 C209 -0.1(9) . . . . ?
C207 C208 C209 Nd21 70.6(6) . . . . ?
C207 C208 C209 C210 0.0(10) . . . . ?
C208 C209 C210 Nd21 69.8(6) . . . . ?
C208 C209 C210 C206 0.1(10) . . . . ?
C210 C206 C207 Nd21 68.3(6) . . . . ?
C210 C206 C207 C208 0.1(9) . . . . ?
C211 C212 C213 Nd21 -67.9(5) . . . . ?
C211 C212 C213 C214 0.4(8) . . . . ?
C212 C211 C215 Nd21 69.1(5) . . . . ?
C212 C211 C215 C214 0.2(8) . . . . ?
C212 C213 C214 Nd21 -70.7(5) . . . . ?
C212 C213 C214 C215 -0.3(8) . . . . ?
C213 C214 C215 Nd21 -70.8(5) . . . . ?
C213 C214 C215 C211 0.0(8) . . . . ?
C215 C211 C212 Nd21 -67.4(5) . . . . ?
C215 C211 C212 C213 -0.4(8) . . . . ?
C301 C302 C303 Nd31 70.1(6) . . . . ?
C301 C302 C303 C304 0.4(9) . . . . ?
C302 C301 C305 Nd31 -67.6(6) . . . . ?
C302 C301 C305 C304 0.2(9) . . . . ?
C302 C303 C304 Nd31 70.1(6) . . . . ?
C302 C303 C304 C305 -0.3(9) . . . . ?
C303 C304 C305 Nd31 69.2(5) . . . . ?
C303 C304 C305 C301 0.0(9) . . . . ?
C305 C301 C302 Nd31 68.3(5) . . . . ?
C305 C301 C302 C303 -0.4(9) . . . . ?
C306 C307 C308 Nd31 -68.6(6) . . . . ?
C306 C307 C308 C309 0.6(9) . . . . ?
C307 C306 C310 Nd31 69.7(6) . . . . ?
C307 C306 C310 C309 0.2(9) . . . . ?
C307 C308 C309 Nd31 -70.2(6) . . . . ?
C307 C308 C309 C310 -0.5(10) . . . . ?
C308 C309 C310 Nd31 -69.9(6) . . . . ?
C308 C309 C310 C306 0.2(9) . . . . ?
C310 C306 C307 Nd31 -68.7(5) . . . . ?
C310 C306 C307 C308 -0.5(9) . . . . ?
C311 C312 C313 Nd31 69.0(7) . . . . ?
C311 C312 C313 C314 -1.5(11) . . . . ?
C312 C311 C315 Nd31 -69.5(6) . . . . ?
C312 C311 C315 C314 0.0(10) . . . . ?
C312 C313 C314 Nd31 69.9(7) . . . . ?
C312 C313 C314 C315 1.5(11) . . . . ?
C313 C314 C315 Nd31 67.9(6) . . . . ?
C313 C314 C315 C311 -0.9(10) . . . . ?
C315 C311 C312 Nd31 70.2(6) . . . . ?
C315 C311 C312 C313 0.9(11) . . . . ?
C501 N501 C507 C508 -171.3(6) . . . . ?
C501 N501 C513 C514 135.8(7) . . . . ?
C502 O501 C503 K51 -117.9(5) . . . . ?
C502 O501 C503 C504 170.7(6) . . . . ?
C503 O501 C502 C501 171.6(6) . . . . ?
C504 O502 C505 C506 -174.6(6) . . . . ?
C505 O502 C504 C503 164.4(6) . . . . ?
C506 N502 C512 C511 79.9(9) . . . . ?
C506 N502 C518 C517 -157.9(7) . . . . ?
C507 N501 C501 C502 157.8(6) . . . . ?
C507 N501 C513 C514 -100.3(7) . . . . ?
C508 O503 C509 C510 -158.0(6) . . . . ?
C509 O503 C508 C507 -177.7(6) . . . . ?
C510 O504 C511 C512 167.2(7) . . . . ?
C511 O504 C510 C509 173.6(6) . . . . ?
C512 N502 C506 C505 -178.7(7) . . . . ?
C512 N502 C518 C517 79.8(8) . . . . ?
C513 N501 C501 C502 -77.6(7) . . . . ?
C513 N501 C507 C508 63.9(8) . . . . ?
C514 O505 C515 K51 -110.3(6) . . . . ?
C514 O505 C515 C516 -177.1(7) . . . . ?
C515 O505 C514 K51 111.5(6) . . . . ?
C515 O505 C514 C513 -173.9(6) . . . . ?
C516 O506 C517 K51 -136.3(9) . . . . ?
C516 O506 C517 C518 165.6(8) . . . . ?
C517 O506 C516 C515 108.1(9) . . . . ?
C518 N502 C506 C505 58.3(9) . . . . ?
C518 N502 C512 C511 -155.8(7) . . . . ?
Cl61 C61 C62 Cl62 -2.2(17) . . . . ?
Cl61 C61 C62 C63 178.8(10) . . . . ?
Cl61 C61 C66 C65 -179.4(10) . . . . ?
Cl62 C62 C63 C64 -178.9(10) . . . . ?
C61 C62 C63 C64 0.1(19) . . . . ?
C62 C61 C66 C65 -1.6(19) . . . . ?
C62 C63 C64 C65 -1.0(19) . . . . ?
C63 C64 C65 C66 1(2) . . . . ?
C64 C65 C66 C61 0.7(19) . . . . ?
C66 C61 C62 Cl62 -179.8(10) . . . . ?
C66 C61 C62 C63 1.2(19) . . . . ?
Cl71 C71 C72 Cl72 0.2(17) . . . . ?
Cl71 C71 C72 C73 178.4(10) . . . . ?
Cl71 C71 C76 C75 178.8(11) . . . . ?
Cl72 C72 C73 C74 -179.8(10) . . . . ?
C71 C72 C73 C74 2.0(19) . . . . ?
C72 C71 C76 C75 1(2) . . . . ?
C72 C73 C74 C75 2.4(19) . . . . ?
C73 C74 C75 C76 -6(2) . . . . ?
C74 C75 C76 C71 3.9(19) . . . . ?
C76 C71 C72 Cl72 178.2(10) . . . . ?
C76 C71 C72 C73 -3.6(19) . . . . ?


####################################################################### 
# 
# 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_1365_int1
_database_code_depnum_ccdc_archive 'CCDC 2117285'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-21
_chemical_oxdiff_formula         'C320  H0  N28  O30  K0  Mn0  Cl0  '
_diffrn_orient_matrix_UB_11      -0.0292526000
_diffrn_orient_matrix_UB_12      0.0131081000
_diffrn_orient_matrix_UB_13      0.0148393000
_diffrn_orient_matrix_UB_21      -0.0303897000
_diffrn_orient_matrix_UB_22      0.0043612000
_diffrn_orient_matrix_UB_23      -0.0297391000
_diffrn_orient_matrix_UB_31      -0.0141620000
_diffrn_orient_matrix_UB_32      -0.0364901000
_diffrn_orient_matrix_UB_33      0.0017695000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C120 H136 Cl10 K2 Mn3 N14 O20'
_chemical_formula_moiety         
'C54 H44 Mn3 N10 O8, 2(C18 H36 K N2 O6), 5(C6 H4 Cl2)'
_chemical_formula_weight         2691.94
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.058
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_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                   16.7101(5)
_cell_length_b                   18.1789(4)
_cell_length_c                   22.3440(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.465(3)
_cell_angle_gamma                90
_cell_volume                     6474.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    109(3)
_cell_measurement_reflns_used    19679
_cell_measurement_theta_min      1.7500
_cell_measurement_theta_max      29.1740
_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    1.381
_exptl_crystal_F_000             2794
_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      109(3)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  71.00   1.00  120.00    --   11.89 178.00-150.00   34
  2  ω     13.00  39.00   1.00  120.00    --  -12.20-127.00  78.00   26
  3  ω   -102.00 -77.00   1.00  120.00    --  -12.20-178.00-180.00   25
  4  ω     27.00  62.00   1.00  120.00    --  -12.20  57.00  90.00   35
  5  ω    -86.00  10.00   1.00  120.00    --  -12.20 -57.00-180.00   96
  6  ω    -69.00 -10.00   1.00  120.00    --  -12.20 -37.00 120.00   59
  7  ω    -42.00  11.00   1.00  120.00    --  -12.20  57.00  90.00   53
  8  ω   -102.00 -77.00   1.00  120.00    --  -12.20-178.00  90.00   25
  9  ω    -27.00  -1.00   1.00  120.00    --  -12.20  57.00-150.00   26
 10  ω    -78.00  20.00   1.00  120.00    --  -12.20 -77.00 -60.00   98
;
_diffrn_reflns_number            74099
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12731
_reflns_number_gt                9592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+13.0194P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12731
_refine_ls_number_parameters     762
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.920
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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 -1 0.0347
-1 0 1 0.0244
1 0 1 0.0636
-1 0 -1 0.0521
1 -2 -1 0.2439
-1 2 1 0.2813
0 1 1 0.2192

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 0.0003 -0.9989 -0.0441 -0.0007 -0.0159
-0.9995 -0.0003 0.9989 0.0441 0.0007 0.0159
0.9986 -0.0002 1.0000 -0.0144 -0.0601 -0.0124
-0.9986 0.0002 -1.0000 0.0144 0.0601 0.0124
0.9994 -1.9994 -0.9988 -0.0703 -0.0094 0.0570
-0.9994 1.9994 0.9988 0.0703 0.0094 -0.0570
-0.0004 0.9996 0.9994 0.0279 -0.0253 -0.0347

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C43) = Uanis(C41) = Uanis(C62) = Uanis(C44) = Uanis(C66) =
Uanis(C46) = Uanis(C63) = Uanis(C45) = Uanis(C65) = Uanis(C64) = Uanis(C42)
Uanis(Cl61) = Uanis(Cl42) = Uanis(Cl62) = Uanis(Cl41)
3. Same fragment restrains
{Cl41, Cl42, C41, C42, C43, C44, C45, C46} sigma for 1-2: 0.001, 1-3: 0.001
as in
{Cl61, Cl62, C61, C62, C63, C64, C65, C66}
4. Others
 Sof(Cl61)=Sof(Cl62)=Sof(C61)=Sof(C62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=
 Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=1-FVAR(1)
 Sof(Cl41)=Sof(Cl42)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl2(0.5) C1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5)
5.a Free rotating group:
 Cl1(Cl2,C1,C2,C3,C4,C5,C6)
5.b Secondary CH2 refined with riding coordinates:
 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)
5.c Aromatic/amide H refined with riding coordinates:
 C104(H104), C105(H105), C106(H106), C107(H107), C112(H112), C113(H113),
 C114(H114), C115(H115), C203(H203), C208(H208), C53(H53), C54(H54), C55(H55),
 C56(H56), C43(H43), C44(H44), C45(H45), C46(H46), C63(H63), C64(H64), C65(H65),
  C66(H66), C3(H3), C4(H4), C5(H5), C6(H6)
5.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
5.e Idealised Me refined as rotating group:
 C201(H20A,H20B,H20C), C205(H20D,H20E,H20F), C206(H20G,H20H,H20I), C210(H21A,
 H21B,H21C)
;

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
Mn11 Mn 0.500000 0.500000 0.500000 0.01252(15) Uani 1 2 d S . P . .
Mn21 Mn 0.43165(3) 0.23532(3) 0.42434(2) 0.01815(13) Uani 1 1 d . . . . .
O201 O 0.55864(15) 0.20576(13) 0.44638(12) 0.0266(6) Uani 1 1 d . . . . .
O202 O 0.44379(15) 0.26406(13) 0.33588(11) 0.0247(5) Uani 1 1 d . . . . .
O203 O 0.30713(15) 0.20437(12) 0.37531(11) 0.0242(5) Uani 1 1 d . . . . .
O204 O 0.41693(14) 0.16129(12) 0.49330(11) 0.0225(5) Uani 1 1 d . . . . .
N101 N 0.57089(17) 0.45354(14) 0.65315(13) 0.0172(6) Uani 1 1 d . . . . .
N102 N 0.60050(16) 0.45140(13) 0.55349(12) 0.0144(6) Uani 1 1 d . . . . .
N103 N 0.67082(16) 0.42120(14) 0.47593(13) 0.0155(6) Uani 1 1 d . . . . .
N104 N 0.54182(16) 0.48819(13) 0.42780(12) 0.0144(6) Uani 1 1 d . . . . .
N105 N 0.42781(18) 0.33926(14) 0.46732(13) 0.0197(6) Uani 1 1 d . . . . .
C101 C 0.4980(2) 0.48800(16) 0.63225(15) 0.0157(7) Uani 1 1 d . . . . .
C102 C 0.6172(2) 0.43671(16) 0.61637(15) 0.0162(7) Uani 1 1 d . . . . .
C103 C 0.6956(2) 0.39587(16) 0.63852(16) 0.0173(7) Uani 1 1 d . . . . .
C104 C 0.7390(2) 0.36732(17) 0.69694(17) 0.0217(7) Uani 1 1 d . . . . .
H104 H 0.719169 0.374390 0.732166 0.026 Uiso 1 1 calc R U . . .
C105 C 0.8120(2) 0.32824(19) 0.70233(18) 0.0268(8) Uani 1 1 d . . . . .
H105 H 0.842809 0.308037 0.741713 0.032 Uiso 1 1 calc R U . . .
C106 C 0.8405(2) 0.3184(2) 0.65036(18) 0.0306(9) Uani 1 1 d . . . . .
H106 H 0.891179 0.292074 0.655258 0.037 Uiso 1 1 calc R U . . .
C107 C 0.7973(2) 0.34578(19) 0.59189(18) 0.0255(8) Uani 1 1 d . . . . .
H107 H 0.816888 0.337793 0.556645 0.031 Uiso 1 1 calc R U . . .
C108 C 0.72421(19) 0.38544(17) 0.58637(16) 0.0173(7) Uani 1 1 d . . . . .
C109 C 0.66338(19) 0.42083(16) 0.53318(16) 0.0156(7) Uani 1 1 d . . . . .
C110 C 0.6146(2) 0.45254(16) 0.42763(16) 0.0163(7) Uani 1 1 d . . . . .
C111 C 0.6229(2) 0.45499(16) 0.36496(16) 0.0178(7) Uani 1 1 d . . . . .
C112 C 0.6837(2) 0.42797(17) 0.33945(16) 0.0196(7) Uani 1 1 d . . . . .
H112 H 0.730468 0.400867 0.364351 0.023 Uiso 1 1 calc R U . . .
C113 C 0.6737(2) 0.44187(18) 0.27674(17) 0.0233(8) Uani 1 1 d . . . . .
H113 H 0.714722 0.424270 0.258602 0.028 Uiso 1 1 calc R U . . .
C114 C 0.6044(2) 0.48140(18) 0.23917(17) 0.0242(8) Uani 1 1 d . . . . .
H114 H 0.599527 0.490501 0.196354 0.029 Uiso 1 1 calc R U . . .
C115 C 0.5433(2) 0.50713(17) 0.26411(16) 0.0212(7) Uani 1 1 d . . . . .
H115 H 0.496159 0.533686 0.238997 0.025 Uiso 1 1 calc R U . . .
C116 C 0.5528(2) 0.49294(16) 0.32711(16) 0.0172(7) Uani 1 1 d . . . . .
C117 C 0.44902(19) 0.39919(17) 0.48045(15) 0.0148(6) Uani 1 1 d . . . . .
C201 C 0.7018(3) 0.2053(3) 0.4516(2) 0.0476(12) Uani 1 1 d . . . . .
H20A H 0.719977 0.235083 0.489891 0.071 Uiso 1 1 calc R U . . .
H20B H 0.736719 0.216810 0.424611 0.071 Uiso 1 1 calc R U . . .
H20C H 0.707539 0.152996 0.462793 0.071 Uiso 1 1 calc R U . . .
C202 C 0.6108(2) 0.2222(2) 0.41702(18) 0.0277(8) Uani 1 1 d . . . . .
C203 C 0.5910(2) 0.25251(19) 0.35730(18) 0.0265(8) Uani 1 1 d . . . . .
H203 H 0.635820 0.260898 0.340173 0.032 Uiso 1 1 calc R U . . .
C204 C 0.5101(2) 0.27161(17) 0.32040(17) 0.0235(8) Uani 1 1 d . . . . .
C205 C 0.5000(3) 0.3047(2) 0.25627(18) 0.0324(9) Uani 1 1 d . . . . .
H20D H 0.441007 0.301605 0.230835 0.049 Uiso 1 1 calc R U . . .
H20E H 0.534807 0.277525 0.235510 0.049 Uiso 1 1 calc R U . . .
H20F H 0.517479 0.356365 0.260990 0.049 Uiso 1 1 calc R U . . .
C206 C 0.3612(3) 0.0874(2) 0.5575(2) 0.0390(10) Uani 1 1 d . . . . .
H20G H 0.407715 0.052446 0.564230 0.058 Uiso 1 1 calc R U . . .
H20H H 0.309204 0.060490 0.554293 0.058 Uiso 1 1 calc R U . . .
H20I H 0.372774 0.121720 0.592882 0.058 Uiso 1 1 calc R U . . .
C207 C 0.3517(2) 0.12946(18) 0.49786(18) 0.0232(8) Uani 1 1 d . . . . .
C208 C 0.2729(2) 0.13125(18) 0.45206(18) 0.0249(8) Uani 1 1 d . . . . .
H208 H 0.228339 0.105000 0.460597 0.030 Uiso 1 1 calc R U . . .
C209 C 0.2549(2) 0.16870(18) 0.39490(17) 0.0233(8) Uani 1 1 d . . . . .
C210 C 0.1660(2) 0.1670(2) 0.35188(19) 0.0327(9) Uani 1 1 d . . . . .
H21A H 0.150173 0.216102 0.334244 0.049 Uiso 1 1 calc R U . . .
H21B H 0.128140 0.151805 0.375627 0.049 Uiso 1 1 calc R U . . .
H21C H 0.162055 0.131903 0.317800 0.049 Uiso 1 1 calc R U . . .
K31 K 0.06769(4) 0.38666(4) 0.23107(4) 0.02021(17) Uani 1 1 d . . . . .
O301 O 0.14350(15) 0.37229(13) 0.36267(12) 0.0258(6) Uani 1 1 d . . . . .
O302 O 0.23610(15) 0.42173(13) 0.28056(12) 0.0263(6) Uani 1 1 d . . . . .
O303 O -0.04146(15) 0.26162(12) 0.21502(12) 0.0245(5) Uani 1 1 d . . . . .
O304 O 0.07879(15) 0.27592(12) 0.14866(11) 0.0243(5) Uani 1 1 d . . . . .
O305 O -0.04879(15) 0.49548(13) 0.24226(12) 0.0275(6) Uani 1 1 d . . . . .
O306 O 0.03228(15) 0.50650(12) 0.14905(12) 0.0247(6) Uani 1 1 d . . . . .
N301 N -0.04193(18) 0.36167(16) 0.31838(14) 0.0241(7) Uani 1 1 d . . . . .
N302 N 0.17050(18) 0.41227(15) 0.14502(15) 0.0244(7) Uani 1 1 d . . . . .
C301 C 0.0135(2) 0.3422(2) 0.38092(18) 0.0306(9) Uani 1 1 d . . . . .
H30A H 0.029327 0.289696 0.380816 0.037 Uiso 1 1 calc R U . . .
H30B H -0.017856 0.348074 0.411833 0.037 Uiso 1 1 calc R U . . .
C302 C 0.0924(2) 0.3880(2) 0.40157(18) 0.0316(9) Uani 1 1 d . . . . .
H30C H 0.077655 0.440944 0.398592 0.038 Uiso 1 1 calc R U . . .
H30D H 0.123460 0.376797 0.445805 0.038 Uiso 1 1 calc R U . . .
C303 C 0.2203(2) 0.4135(2) 0.38210(18) 0.0320(9) Uani 1 1 d . . . . .
H30E H 0.250423 0.402448 0.426543 0.038 Uiso 1 1 calc R U . . .
H30F H 0.207602 0.466831 0.378538 0.038 Uiso 1 1 calc R U . . .
C304 C 0.2740(2) 0.3942(2) 0.34219(18) 0.0306(9) Uani 1 1 d . . . . .
H30G H 0.330451 0.415904 0.359926 0.037 Uiso 1 1 calc R U . . .
H30H H 0.280065 0.340068 0.340831 0.037 Uiso 1 1 calc R U . . .
C305 C 0.2903(2) 0.4128(2) 0.2427(2) 0.0366(10) Uani 1 1 d . . . . .
H30I H 0.300553 0.359866 0.237678 0.044 Uiso 1 1 calc R U . . .
H30J H 0.344881 0.436876 0.262993 0.044 Uiso 1 1 calc R U . . .
C306 C 0.2499(3) 0.4469(2) 0.1801(2) 0.0376(10) Uani 1 1 d . . . . .
H30K H 0.239544 0.499575 0.186102 0.045 Uiso 1 1 calc R U . . .
H30L H 0.289255 0.443902 0.154739 0.045 Uiso 1 1 calc R U . . .
C307 C -0.1023(2) 0.3020(2) 0.29302(19) 0.0280(8) Uani 1 1 d . . . . .
H30M H -0.149664 0.321946 0.258741 0.034 Uiso 1 1 calc R U . . .
H30N H -0.125098 0.284222 0.326496 0.034 Uiso 1 1 calc R U . . .
C308 C -0.0643(2) 0.23794(19) 0.26821(18) 0.0265(8) Uani 1 1 d . . . . .
H30O H -0.014216 0.219759 0.301036 0.032 Uiso 1 1 calc R U . . .
H30P H -0.105462 0.197263 0.256294 0.032 Uiso 1 1 calc R U . . .
C309 C -0.0120(2) 0.20136(18) 0.18587(17) 0.0243(8) Uani 1 1 d . . . . .
H30Q H -0.055642 0.162675 0.173910 0.029 Uiso 1 1 calc R U . . .
H30R H 0.038863 0.179772 0.215629 0.029 Uiso 1 1 calc R U . . .
C310 C 0.0075(2) 0.22863(18) 0.12930(17) 0.0246(8) Uani 1 1 d . . . . .
H31A H 0.019639 0.186682 0.105117 0.030 Uiso 1 1 calc R U . . .
H31B H -0.041103 0.255907 0.102057 0.030 Uiso 1 1 calc R U . . .
C311 C 0.1098(2) 0.29268(19) 0.09723(17) 0.0260(8) Uani 1 1 d . . . . .
H31C H 0.066336 0.318950 0.064146 0.031 Uiso 1 1 calc R U . . .
H31D H 0.124178 0.246695 0.079046 0.031 Uiso 1 1 calc R U . . .
C312 C 0.1867(2) 0.3402(2) 0.12075(18) 0.0284(8) Uani 1 1 d . . . . .
H31E H 0.228776 0.313587 0.154512 0.034 Uiso 1 1 calc R U . . .
H31F H 0.211163 0.348302 0.086055 0.034 Uiso 1 1 calc R U . . .
C313 C -0.0867(2) 0.4302(2) 0.32180(19) 0.0298(9) Uani 1 1 d . . . . .
H31G H -0.048573 0.463515 0.352424 0.036 Uiso 1 1 calc R U . . .
H31H H -0.134743 0.418849 0.337581 0.036 Uiso 1 1 calc R U . . .
C314 C -0.1188(2) 0.4695(2) 0.25980(19) 0.0297(9) Uani 1 1 d . . . . .
H31I H -0.152597 0.435394 0.227432 0.036 Uiso 1 1 calc R U . . .
H31J H -0.154965 0.511281 0.263634 0.036 Uiso 1 1 calc R U . . .
C315 C -0.0730(3) 0.5479(2) 0.1929(2) 0.0335(9) Uani 1 1 d . . . . .
H31K H -0.097183 0.591790 0.207159 0.040 Uiso 1 1 calc R U . . .
H31L H -0.116255 0.526388 0.156618 0.040 Uiso 1 1 calc R U . . .
C316 C 0.0021(3) 0.56946(19) 0.1738(2) 0.0352(10) Uani 1 1 d . . . . .
H31M H -0.013218 0.608654 0.141576 0.042 Uiso 1 1 calc R U . . .
H31N H 0.046493 0.588699 0.210490 0.042 Uiso 1 1 calc R U . . .
C317 C 0.0875(3) 0.5273(2) 0.1145(2) 0.0362(10) Uani 1 1 d . . . . .
H31O H 0.133945 0.557451 0.141121 0.043 Uiso 1 1 calc R U . . .
H31P H 0.056892 0.557077 0.077615 0.043 Uiso 1 1 calc R U . . .
C318 C 0.1223(3) 0.4591(2) 0.09310(19) 0.0305(9) Uani 1 1 d . . . . .
H31Q H 0.075309 0.430105 0.065788 0.037 Uiso 1 1 calc R U . . .
H31R H 0.159020 0.473884 0.067674 0.037 Uiso 1 1 calc R U . . .
Cl51 Cl 0.83822(8) 0.81933(6) 0.34884(6) 0.0524(3) Uani 1 1 d . . . . .
Cl52 Cl 0.79303(7) 0.67141(6) 0.27274(5) 0.0435(3) Uani 1 1 d . . . . .
C51 C 0.7911(2) 0.74768(19) 0.37714(18) 0.0273(8) Uani 1 1 d . . . . .
C52 C 0.7708(2) 0.68286(19) 0.34350(18) 0.0274(8) Uani 1 1 d . . . . .
C53 C 0.7318(2) 0.6267(2) 0.36549(19) 0.0321(9) Uani 1 1 d . . . . .
H53 H 0.718113 0.581979 0.342632 0.038 Uiso 1 1 calc R U . . .
C54 C 0.7126(2) 0.6360(2) 0.42120(19) 0.0329(9) Uani 1 1 d . . . . .
H54 H 0.685405 0.597541 0.436352 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7326(2) 0.7001(2) 0.45474(19) 0.0305(9) Uani 1 1 d . . . . .
H55 H 0.719406 0.705969 0.492965 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7720(3) 0.7562(2) 0.43266(19) 0.0319(9) Uani 1 1 d . . . . .
H56 H 0.786006 0.800692 0.455772 0.038 Uiso 1 1 calc R U . . .
Cl41 Cl 0.86717(14) -0.02480(9) 0.44343(9) 0.0694(4) Uani 0.771(2) 1 d D . P A
1
Cl42 Cl 0.92048(17) 0.12381(10) 0.38951(9) 0.0694(4) Uani 0.771(2) 1 d D . P A
1
C41 C 0.8972(3) 0.05202(19) 0.49012(17) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
C42 C 0.9185(3) 0.1169(2) 0.46570(13) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
C43 C 0.9439(3) 0.17789(18) 0.50426(17) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
H43 H 0.958413 0.222238 0.487568 0.067 Uiso 0.771(2) 1 calc R U P A 1
C44 C 0.9480(3) 0.17400(18) 0.56724(17) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
H44 H 0.965306 0.215687 0.593590 0.067 Uiso 0.771(2) 1 calc R U P A 1
C45 C 0.9267(3) 0.1091(2) 0.59166(14) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
H45 H 0.929463 0.106461 0.634704 0.067 Uiso 0.771(2) 1 calc R U P A 1
C46 C 0.9013(3) 0.04813(17) 0.55310(18) 0.0558(7) Uani 0.771(2) 1 d DG . P A 1
H46 H 0.886726 0.003786 0.569796 0.067 Uiso 0.771(2) 1 calc R U P A 1
Cl61 Cl 0.8718(5) 0.1215(3) 0.3862(2) 0.0694(4) Uani 0.229(2) 1 d D . P A 2
Cl62 Cl 0.9440(5) 0.2224(3) 0.5094(2) 0.0694(4) Uani 0.229(2) 1 d D . P A 2
C61 C 0.9020(9) 0.0851(3) 0.4610(2) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
C62 C 0.9213(9) 0.1307(3) 0.5133(3) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
C63 C 0.9307(12) 0.1010(4) 0.5724(3) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
H63 H 0.939025 0.132545 0.607673 0.067 Uiso 0.229(2) 1 calc R U P A 2
C64 C 0.9277(13) 0.0253(4) 0.5798(3) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
H64 H 0.937792 0.004773 0.620516 0.067 Uiso 0.229(2) 1 calc R U P A 2
C65 C 0.9101(13) -0.0205(3) 0.5276(4) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
H65 H 0.905977 -0.072142 0.532481 0.067 Uiso 0.229(2) 1 calc R U P A 2
C66 C 0.8983(13) 0.0093(3) 0.4683(3) 0.0558(7) Uani 0.229(2) 1 d D . P A 2
H66 H 0.887825 -0.022072 0.432832 0.067 Uiso 0.229(2) 1 calc R U P A 2
Cl1 Cl 0.14656(8) 0.53661(10) 0.52090(9) 0.0257(5) Uani 0.5 1 d G . P B -1
Cl2 Cl -0.01398(10) 0.61583(10) 0.43067(9) 0.0398(5) Uani 0.5 1 d G . P B -1
C1 C -0.02312(8) 0.53766(10) 0.47232(10) 0.022(2) Uani 0.5 1 d G . P B -1
C2 C 0.04664(9) 0.50325(10) 0.51111(10) 0.0217(15) Uani 0.5 1 d G . P B -1
C3 C 0.03811(14) 0.44022(14) 0.54304(15) 0.027(2) Uani 0.5 1 d G . P B -1
H3 H 0.086229 0.416754 0.570109 0.033 Uiso 0.5 1 calc R U P B -1
C4 C -0.04083(16) 0.41145(17) 0.5354(2) 0.0328(18) Uani 0.5 1 d G . P B -1
H4 H -0.046771 0.367602 0.556816 0.039 Uiso 0.5 1 calc R U P B -1
C5 C -0.11106(13) 0.44582(18) 0.4970(2) 0.030(2) Uani 0.5 1 d G . P B -1
H5 H -0.165209 0.426047 0.492398 0.037 Uiso 0.5 1 calc R U P B -1
C6 C -0.10252(9) 0.50906(14) 0.46527(15) 0.0256(16) Uani 0.5 1 d G . P B -1
H6 H -0.150743 0.532925 0.438716 0.031 Uiso 0.5 1 calc R U P B -1


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
Mn11 N102 1.956(3) 3_666 ?
Mn11 N102 1.956(3) . ?
Mn11 N104 1.953(3) . ?
Mn11 N104 1.953(3) 3_666 ?
Mn11 C117 2.013(3) . ?
Mn11 C117 2.013(3) 3_666 ?
Mn21 O201 2.099(2) . ?
Mn21 O202 2.112(2) . ?
Mn21 O203 2.116(2) . ?
Mn21 O204 2.115(2) . ?
Mn21 N105 2.129(3) . ?
O201 C202 1.274(4) . ?
O202 C204 1.264(4) . ?
O203 C209 1.266(4) . ?
O204 C207 1.265(4) . ?
N101 C101 1.325(4) . ?
N101 C102 1.323(4) . ?
N102 C102 1.374(4) . ?
N102 C109 1.380(4) . ?
N103 C109 1.322(4) . ?
N103 C110 1.328(4) . ?
N104 C101 1.376(4) 3_666 ?
N104 C110 1.379(4) . ?
N105 C117 1.156(4) . ?
C101 C116 1.459(4) 3_666 ?
C102 C103 1.457(5) . ?
C103 C104 1.389(5) . ?
C103 C108 1.399(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.392(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.382(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.392(5) . ?
C108 C109 1.461(4) . ?
C110 C111 1.449(5) . ?
C111 C112 1.394(5) . ?
C111 C116 1.403(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.384(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.407(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.392(5) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.516(6) . ?
C202 C203 1.388(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.399(5) . ?
C204 C205 1.516(5) . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C206 C207 1.503(5) . ?
C207 C208 1.405(5) . ?
C208 H208 0.9500 . ?
C208 C209 1.398(5) . ?
C209 C210 1.507(5) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
K31 O301 2.843(3) . ?
K31 O302 2.771(2) . ?
K31 O303 2.869(2) . ?
K31 O304 2.772(2) . ?
K31 O305 2.838(2) . ?
K31 O306 2.794(2) . ?
K31 N301 3.084(3) . ?
K31 N302 2.974(3) . ?
O301 C302 1.418(4) . ?
O301 C303 1.436(4) . ?
O302 C304 1.423(4) . ?
O302 C305 1.422(4) . ?
O303 C308 1.420(4) . ?
O303 C309 1.435(4) . ?
O304 C310 1.426(4) . ?
O304 C311 1.428(4) . ?
O305 C314 1.422(4) . ?
O305 C315 1.421(4) . ?
O306 C316 1.427(4) . ?
O306 C317 1.422(4) . ?
N301 C301 1.469(5) . ?
N301 C307 1.474(5) . ?
N301 C313 1.467(4) . ?
N302 C306 1.464(5) . ?
N302 C312 1.473(4) . ?
N302 C318 1.469(5) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C301 C302 1.511(5) . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C303 C304 1.485(6) . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 C306 1.494(6) . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C307 C308 1.510(5) . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C309 C310 1.483(5) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C311 C312 1.506(5) . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C313 C314 1.507(5) . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C315 C316 1.495(5) . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C317 C318 1.506(5) . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
Cl51 C51 1.737(4) . ?
Cl52 C52 1.741(4) . ?
C51 C52 1.384(5) . ?
C51 C56 1.379(5) . ?
C52 C53 1.380(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(5) . ?
C56 H56 0.9500 . ?
Cl41 C41 1.725(3) . ?
Cl42 C42 1.717(3) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
Cl61 C61 1.726(3) . ?
Cl62 C62 1.718(3) . ?
C61 C62 1.3899(8) . ?
C61 C66 1.3911(8) . ?
C62 C63 1.3910(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.3899(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.3902(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.3894(9) . ?
C66 H66 0.9500 . ?
Cl1 C2 1.7275 . ?
Cl2 C1 1.7303 . ?
C1 C2 1.3766 . ?
C1 C6 1.3893 . ?
C2 C3 1.3796 . ?
C3 H3 0.9500 . ?
C3 C4 1.3812 . ?
C4 H4 0.9500 . ?
C4 C5 1.3782 . ?
C5 H5 0.9500 . ?
C5 C6 1.3805 . ?
C6 H6 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
N102 Mn11 N102 180.00(17) . 3_666 ?
N102 Mn11 C117 87.20(11) 3_666 3_666 ?
N102 Mn11 C117 92.80(11) . 3_666 ?
N102 Mn11 C117 87.20(11) . . ?
N102 Mn11 C117 92.80(11) 3_666 . ?
N104 Mn11 N102 89.96(11) . 3_666 ?
N104 Mn11 N102 89.96(11) 3_666 . ?
N104 Mn11 N102 90.04(11) . . ?
N104 Mn11 N102 90.04(11) 3_666 3_666 ?
N104 Mn11 N104 180.0 3_666 . ?
N104 Mn11 C117 87.35(11) . . ?
N104 Mn11 C117 92.65(11) . 3_666 ?
N104 Mn11 C117 87.35(11) 3_666 3_666 ?
N104 Mn11 C117 92.65(11) 3_666 . ?
C117 Mn11 C117 180.0 3_666 . ?
O201 Mn21 O202 84.75(9) . . ?
O201 Mn21 O203 145.19(10) . . ?
O201 Mn21 O204 89.81(9) . . ?
O201 Mn21 N105 106.65(10) . . ?
O202 Mn21 O203 86.38(9) . . ?
O202 Mn21 O204 154.68(9) . . ?
O202 Mn21 N105 103.11(10) . . ?
O203 Mn21 N105 108.14(10) . . ?
O204 Mn21 O203 84.07(9) . . ?
O204 Mn21 N105 102.14(10) . . ?
C202 O201 Mn21 128.2(2) . . ?
C204 O202 Mn21 128.4(2) . . ?
C209 O203 Mn21 129.0(2) . . ?
C207 O204 Mn21 129.9(2) . . ?
C102 N101 C101 122.6(3) . . ?
C102 N102 Mn11 125.9(2) . . ?
C102 N102 C109 108.5(3) . . ?
C109 N102 Mn11 125.4(2) . . ?
C109 N103 C110 122.6(3) . . ?
C101 N104 Mn11 125.7(2) 3_666 . ?
C101 N104 C110 108.3(3) 3_666 . ?
C110 N104 Mn11 126.0(2) . . ?
C117 N105 Mn21 154.5(3) . . ?
N101 C101 N104 128.1(3) . 3_666 ?
N101 C101 C116 122.6(3) . 3_666 ?
N104 C101 C116 109.4(3) 3_666 3_666 ?
N101 C102 N102 127.8(3) . . ?
N101 C102 C103 122.7(3) . . ?
N102 C102 C103 109.4(3) . . ?
C104 C103 C102 132.2(3) . . ?
C104 C103 C108 121.3(3) . . ?
C108 C103 C102 106.4(3) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 C103 118.1(3) . . ?
C105 C104 H104 121.0 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.4(3) . . ?
C106 C105 H105 119.8 . . ?
C105 C106 H106 119.0 . . ?
C107 C106 C105 122.0(3) . . ?
C107 C106 H106 119.0 . . ?
C106 C107 H107 121.1 . . ?
C106 C107 C108 117.8(3) . . ?
C108 C107 H107 121.1 . . ?
C103 C108 C109 106.8(3) . . ?
C107 C108 C103 120.4(3) . . ?
C107 C108 C109 132.7(3) . . ?
N102 C109 C108 108.8(3) . . ?
N103 C109 N102 128.2(3) . . ?
N103 C109 C108 123.0(3) . . ?
N103 C110 N104 127.5(3) . . ?
N103 C110 C111 123.3(3) . . ?
N104 C110 C111 109.2(3) . . ?
C112 C111 C110 132.6(3) . . ?
C112 C111 C116 120.3(3) . . ?
C116 C111 C110 107.0(3) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 C111 117.9(3) . . ?
C113 C112 H112 121.0 . . ?
C112 C113 H113 119.2 . . ?
C112 C113 C114 121.6(3) . . ?
C114 C113 H113 119.2 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.5(3) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 121.0 . . ?
C114 C115 C116 118.0(3) . . ?
C116 C115 H115 121.0 . . ?
C111 C116 C101 106.1(3) . 3_666 ?
C115 C116 C101 132.4(3) . 3_666 ?
C115 C116 C111 121.5(3) . . ?
N105 C117 Mn11 172.2(3) . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
O201 C202 C201 115.2(3) . . ?
O201 C202 C203 125.8(3) . . ?
C203 C202 C201 119.0(3) . . ?
C202 C203 H203 117.5 . . ?
C202 C203 C204 125.0(3) . . ?
C204 C203 H203 117.5 . . ?
O202 C204 C203 125.7(3) . . ?
O202 C204 C205 116.3(3) . . ?
C203 C204 C205 118.0(3) . . ?
C204 C205 H20D 109.5 . . ?
C204 C205 H20E 109.5 . . ?
C204 C205 H20F 109.5 . . ?
H20D C205 H20E 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
H20G C206 H20H 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C207 C206 H20G 109.5 . . ?
C207 C206 H20H 109.5 . . ?
C207 C206 H20I 109.5 . . ?
O204 C207 C206 116.1(3) . . ?
O204 C207 C208 125.0(3) . . ?
C208 C207 C206 118.9(3) . . ?
C207 C208 H208 117.5 . . ?
C209 C208 C207 125.0(3) . . ?
C209 C208 H208 117.5 . . ?
O203 C209 C208 125.7(3) . . ?
O203 C209 C210 116.1(3) . . ?
C208 C209 C210 118.2(3) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O301 K31 O303 97.22(7) . . ?
O301 K31 N301 59.81(8) . . ?
O301 K31 N302 121.22(8) . . ?
O302 K31 O301 61.61(7) . . ?
O302 K31 O303 139.78(7) . . ?
O302 K31 O304 99.78(7) . . ?
O302 K31 O305 116.46(7) . . ?
O302 K31 O306 94.14(7) . . ?
O302 K31 N301 120.41(8) . . ?
O302 K31 N302 60.50(8) . . ?
O303 K31 N301 59.09(7) . . ?
O303 K31 N302 120.80(8) . . ?
O304 K31 O301 121.50(7) . . ?
O304 K31 O303 60.54(7) . . ?
O304 K31 O305 138.51(8) . . ?
O304 K31 O306 100.01(7) . . ?
O304 K31 N301 118.95(8) . . ?
O304 K31 N302 61.15(7) . . ?
O305 K31 O301 94.44(8) . . ?
O305 K31 O303 97.83(7) . . ?
O305 K31 N301 59.59(7) . . ?
O305 K31 N302 119.49(8) . . ?
O306 K31 O301 133.71(7) . . ?
O306 K31 O303 122.30(8) . . ?
O306 K31 O305 59.90(7) . . ?
O306 K31 N301 118.73(8) . . ?
O306 K31 N302 60.24(7) . . ?
N302 K31 N301 178.84(9) . . ?
C302 O301 K31 116.9(2) . . ?
C302 O301 C303 110.9(3) . . ?
C303 O301 K31 110.2(2) . . ?
C304 O302 K31 114.10(19) . . ?
C305 O302 K31 119.2(2) . . ?
C305 O302 C304 111.0(3) . . ?
C308 O303 K31 117.15(19) . . ?
C308 O303 C309 111.3(2) . . ?
C309 O303 K31 111.72(19) . . ?
C310 O304 K31 115.02(19) . . ?
C310 O304 C311 110.9(3) . . ?
C311 O304 K31 119.50(19) . . ?
C314 O305 K31 115.82(19) . . ?
C315 O305 K31 116.2(2) . . ?
C315 O305 C314 111.7(3) . . ?
C316 O306 K31 113.7(2) . . ?
C317 O306 K31 121.3(2) . . ?
C317 O306 C316 111.1(3) . . ?
C301 N301 K31 108.2(2) . . ?
C301 N301 C307 110.6(3) . . ?
C307 N301 K31 109.5(2) . . ?
C313 N301 K31 108.5(2) . . ?
C313 N301 C301 109.9(3) . . ?
C313 N301 C307 110.1(3) . . ?
C306 N302 K31 109.1(2) . . ?
C306 N302 C312 110.0(3) . . ?
C306 N302 C318 111.5(3) . . ?
C312 N302 K31 107.7(2) . . ?
C318 N302 K31 108.4(2) . . ?
C318 N302 C312 110.0(3) . . ?
N301 C301 H30A 108.8 . . ?
N301 C301 H30B 108.8 . . ?
N301 C301 C302 113.6(3) . . ?
H30A C301 H30B 107.7 . . ?
C302 C301 H30A 108.8 . . ?
C302 C301 H30B 108.8 . . ?
O301 C302 C301 109.4(3) . . ?
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 109.7 . . ?
O301 C303 H30F 109.7 . . ?
O301 C303 C304 109.9(3) . . ?
H30E C303 H30F 108.2 . . ?
C304 C303 H30E 109.7 . . ?
C304 C303 H30F 109.7 . . ?
O302 C304 C303 108.9(3) . . ?
O302 C304 H30G 109.9 . . ?
O302 C304 H30H 109.9 . . ?
C303 C304 H30G 109.9 . . ?
C303 C304 H30H 109.9 . . ?
H30G C304 H30H 108.3 . . ?
O302 C305 H30I 110.0 . . ?
O302 C305 H30J 110.0 . . ?
O302 C305 C306 108.7(3) . . ?
H30I C305 H30J 108.3 . . ?
C306 C305 H30I 110.0 . . ?
C306 C305 H30J 110.0 . . ?
N302 C306 C305 113.9(3) . . ?
N302 C306 H30K 108.8 . . ?
N302 C306 H30L 108.8 . . ?
C305 C306 H30K 108.8 . . ?
C305 C306 H30L 108.8 . . ?
H30K C306 H30L 107.7 . . ?
N301 C307 H30M 108.9 . . ?
N301 C307 H30N 108.9 . . ?
N301 C307 C308 113.2(3) . . ?
H30M C307 H30N 107.7 . . ?
C308 C307 H30M 108.9 . . ?
C308 C307 H30N 108.9 . . ?
O303 C308 C307 108.8(3) . . ?
O303 C308 H30O 109.9 . . ?
O303 C308 H30P 109.9 . . ?
C307 C308 H30O 109.9 . . ?
C307 C308 H30P 109.9 . . ?
H30O C308 H30P 108.3 . . ?
O303 C309 H30Q 109.9 . . ?
O303 C309 H30R 109.9 . . ?
O303 C309 C310 109.0(3) . . ?
H30Q C309 H30R 108.3 . . ?
C310 C309 H30Q 109.9 . . ?
C310 C309 H30R 109.9 . . ?
O304 C310 C309 108.7(3) . . ?
O304 C310 H31A 109.9 . . ?
O304 C310 H31B 109.9 . . ?
C309 C310 H31A 109.9 . . ?
C309 C310 H31B 109.9 . . ?
H31A C310 H31B 108.3 . . ?
O304 C311 H31C 110.0 . . ?
O304 C311 H31D 110.0 . . ?
O304 C311 C312 108.6(3) . . ?
H31C C311 H31D 108.3 . . ?
C312 C311 H31C 110.0 . . ?
C312 C311 H31D 110.0 . . ?
N302 C312 C311 114.0(3) . . ?
N302 C312 H31E 108.7 . . ?
N302 C312 H31F 108.7 . . ?
C311 C312 H31E 108.7 . . ?
C311 C312 H31F 108.7 . . ?
H31E C312 H31F 107.6 . . ?
N301 C313 H31G 108.8 . . ?
N301 C313 H31H 108.8 . . ?
N301 C313 C314 113.6(3) . . ?
H31G C313 H31H 107.7 . . ?
C314 C313 H31G 108.8 . . ?
C314 C313 H31H 108.8 . . ?
O305 C314 C313 108.4(3) . . ?
O305 C314 H31I 110.0 . . ?
O305 C314 H31J 110.0 . . ?
C313 C314 H31I 110.0 . . ?
C313 C314 H31J 110.0 . . ?
H31I C314 H31J 108.4 . . ?
O305 C315 H31K 109.8 . . ?
O305 C315 H31L 109.8 . . ?
O305 C315 C316 109.3(3) . . ?
H31K C315 H31L 108.3 . . ?
C316 C315 H31K 109.8 . . ?
C316 C315 H31L 109.8 . . ?
O306 C316 C315 108.9(3) . . ?
O306 C316 H31M 109.9 . . ?
O306 C316 H31N 109.9 . . ?
C315 C316 H31M 109.9 . . ?
C315 C316 H31N 109.9 . . ?
H31M C316 H31N 108.3 . . ?
O306 C317 H31O 109.8 . . ?
O306 C317 H31P 109.8 . . ?
O306 C317 C318 109.2(3) . . ?
H31O C317 H31P 108.3 . . ?
C318 C317 H31O 109.8 . . ?
C318 C317 H31P 109.8 . . ?
N302 C318 C317 113.5(3) . . ?
N302 C318 H31Q 108.9 . . ?
N302 C318 H31R 108.9 . . ?
C317 C318 H31Q 108.9 . . ?
C317 C318 H31R 108.9 . . ?
H31Q C318 H31R 107.7 . . ?
C52 C51 Cl51 120.3(3) . . ?
C56 C51 Cl51 119.7(3) . . ?
C56 C51 C52 120.0(3) . . ?
C51 C52 Cl52 120.7(3) . . ?
C53 C52 Cl52 119.2(3) . . ?
C53 C52 C51 120.1(4) . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.7(4) . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.1(3) . . ?
C51 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C42 C41 Cl41 120.8(2) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 Cl41 119.2(2) . . ?
C41 C42 Cl42 122.3(2) . . ?
C43 C42 Cl42 117.6(2) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C62 C61 Cl61 120.8(2) . . ?
C62 C61 C66 119.91(7) . . ?
C66 C61 Cl61 119.0(3) . . ?
C61 C62 Cl62 122.4(2) . . ?
C61 C62 C63 119.92(7) . . ?
C63 C62 Cl62 117.4(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.96(10) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.95(9) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.00(9) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.03(8) . . ?
C65 C66 H66 120.0 . . ?
C2 C1 Cl2 121.1 . . ?
C2 C1 C6 120.1 . . ?
C6 C1 Cl2 118.8 . . ?
C1 C2 Cl1 121.6 . . ?
C1 C2 C3 120.2 . . ?
C3 C2 Cl1 118.2 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.7 . . ?
C5 C6 H6 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
Mn11 N102 C102 N101 -1.7(4) . . . . ?
Mn11 N102 C102 C103 176.4(2) . . . . ?
Mn11 N102 C109 N103 3.6(4) . . . . ?
Mn11 N102 C109 C108 -176.02(19) . . . . ?
Mn11 N104 C110 N103 -1.7(4) . . . . ?
Mn11 N104 C110 C111 179.34(19) . . . . ?
Mn21 O201 C202 C201 168.5(3) . . . . ?
Mn21 O201 C202 C203 -12.5(5) . . . . ?
Mn21 O202 C204 C203 9.3(5) . . . . ?
Mn21 O202 C204 C205 -170.3(2) . . . . ?
Mn21 O203 C209 C208 -10.8(5) . . . . ?
Mn21 O203 C209 C210 169.5(2) . . . . ?
Mn21 O204 C207 C206 -172.5(2) . . . . ?
Mn21 O204 C207 C208 7.1(5) . . . . ?
O201 C202 C203 C204 1.8(6) . . . . ?
O204 C207 C208 C209 -0.3(6) . . . . ?
N101 C102 C103 C104 -0.7(5) . . . . ?
N101 C102 C103 C108 177.1(3) . . . . ?
N102 C102 C103 C104 -178.9(3) . . . . ?
N102 C102 C103 C108 -1.1(3) . . . . ?
N103 C110 C111 C112 0.9(5) . . . . ?
N103 C110 C111 C116 -179.2(3) . . . . ?
N104 C110 C111 C112 179.9(3) . . . . ?
N104 C110 C111 C116 -0.2(3) . . . . ?
C101 N101 C102 N102 0.8(5) . . . . ?
C101 N101 C102 C103 -177.1(3) . . . . ?
C101 N104 C110 N103 -179.7(3) 3_666 . . . ?
C101 N104 C110 C111 1.3(3) 3_666 . . . ?
C102 N101 C101 N104 -0.1(5) . . . 3_666 ?
C102 N101 C101 C116 -179.5(3) . . . 3_666 ?
C102 N102 C109 N103 178.9(3) . . . . ?
C102 N102 C109 C108 -0.7(3) . . . . ?
C102 C103 C104 C105 177.8(3) . . . . ?
C102 C103 C108 C107 -178.0(3) . . . . ?
C102 C103 C108 C109 0.7(3) . . . . ?
C103 C104 C105 C106 0.1(5) . . . . ?
C103 C108 C109 N102 0.0(3) . . . . ?
C103 C108 C109 N103 -179.7(3) . . . . ?
C104 C103 C108 C107 0.1(5) . . . . ?
C104 C103 C108 C109 178.8(3) . . . . ?
C104 C105 C106 C107 -1.0(6) . . . . ?
C105 C106 C107 C108 1.3(6) . . . . ?
C106 C107 C108 C103 -0.9(5) . . . . ?
C106 C107 C108 C109 -179.1(3) . . . . ?
C107 C108 C109 N102 178.4(3) . . . . ?
C107 C108 C109 N103 -1.2(5) . . . . ?
C108 C103 C104 C105 0.3(5) . . . . ?
C109 N102 C102 N101 -176.9(3) . . . . ?
C109 N102 C102 C103 1.2(3) . . . . ?
C109 N103 C110 N104 -0.4(5) . . . . ?
C109 N103 C110 C111 178.4(3) . . . . ?
C110 N103 C109 N102 -0.7(5) . . . . ?
C110 N103 C109 C108 179.0(3) . . . . ?
C110 C111 C112 C113 -178.2(3) . . . . ?
C110 C111 C116 C101 -0.9(3) . . . 3_666 ?
C110 C111 C116 C115 177.7(3) . . . . ?
C111 C112 C113 C114 -0.5(5) . . . . ?
C112 C111 C116 C101 179.0(3) . . . 3_666 ?
C112 C111 C116 C115 -2.4(5) . . . . ?
C112 C113 C114 C115 -0.6(5) . . . . ?
C113 C114 C115 C116 0.3(5) . . . . ?
C114 C115 C116 C101 179.4(3) . . . 3_666 ?
C114 C115 C116 C111 1.2(5) . . . . ?
C116 C111 C112 C113 2.0(5) . . . . ?
C201 C202 C203 C204 -179.2(4) . . . . ?
C202 C203 C204 O202 -0.1(6) . . . . ?
C202 C203 C204 C205 179.5(3) . . . . ?
C206 C207 C208 C209 179.3(3) . . . . ?
C207 C208 C209 O203 2.3(6) . . . . ?
C207 C208 C209 C210 -178.0(3) . . . . ?
K31 O301 C302 C301 54.2(3) . . . . ?
K31 O301 C303 C304 -51.0(3) . . . . ?
K31 O302 C304 C303 -49.3(3) . . . . ?
K31 O302 C305 C306 47.9(4) . . . . ?
K31 O303 C308 C307 55.0(3) . . . . ?
K31 O303 C309 C310 -49.3(3) . . . . ?
K31 O304 C310 C309 -51.4(3) . . . . ?
K31 O304 C311 C312 44.7(3) . . . . ?
K31 O305 C314 C313 58.1(3) . . . . ?
K31 O305 C315 C316 -40.4(4) . . . . ?
K31 O306 C316 C315 -55.4(4) . . . . ?
K31 O306 C317 C318 38.6(4) . . . . ?
K31 N301 C301 C302 42.4(3) . . . . ?
K31 N301 C307 C308 41.9(3) . . . . ?
K31 N301 C313 C314 40.2(3) . . . . ?
K31 N302 C306 C305 44.4(4) . . . . ?
K31 N302 C312 C311 47.7(3) . . . . ?
K31 N302 C318 C317 50.4(3) . . . . ?
O301 C303 C304 O302 69.1(4) . . . . ?
O302 C305 C306 N302 -62.5(4) . . . . ?
O303 C309 C310 O304 68.1(3) . . . . ?
O304 C311 C312 N302 -63.4(4) . . . . ?
O305 C315 C316 O306 63.7(4) . . . . ?
O306 C317 C318 N302 -60.7(5) . . . . ?
N301 C301 C302 O301 -66.6(4) . . . . ?
N301 C307 C308 O303 -66.0(4) . . . . ?
N301 C313 C314 O305 -67.4(4) . . . . ?
C301 N301 C307 C308 -77.3(4) . . . . ?
C301 N301 C313 C314 158.4(3) . . . . ?
C302 O301 C303 C304 178.0(3) . . . . ?
C303 O301 C302 C301 -178.4(3) . . . . ?
C304 O302 C305 C306 -176.4(3) . . . . ?
C305 O302 C304 C303 172.6(3) . . . . ?
C306 N302 C312 C311 166.5(3) . . . . ?
C306 N302 C318 C317 -69.7(4) . . . . ?
C307 N301 C301 C302 162.3(3) . . . . ?
C307 N301 C313 C314 -79.5(4) . . . . ?
C308 O303 C309 C310 177.7(3) . . . . ?
C309 O303 C308 C307 -174.7(3) . . . . ?
C310 O304 C311 C312 -177.9(3) . . . . ?
C311 O304 C310 C309 169.1(3) . . . . ?
C312 N302 C306 C305 -73.5(4) . . . . ?
C312 N302 C318 C317 167.9(3) . . . . ?
C313 N301 C301 C302 -76.0(4) . . . . ?
C313 N301 C307 C308 161.1(3) . . . . ?
C314 O305 C315 C316 -176.4(3) . . . . ?
C315 O305 C314 C313 -165.7(3) . . . . ?
C316 O306 C317 C318 176.1(3) . . . . ?
C317 O306 C316 C315 163.6(3) . . . . ?
C318 N302 C306 C305 164.1(3) . . . . ?
C318 N302 C312 C311 -70.3(4) . . . . ?
Cl51 C51 C52 Cl52 0.6(5) . . . . ?
Cl51 C51 C52 C53 -178.6(3) . . . . ?
Cl51 C51 C56 C55 178.4(3) . . . . ?
Cl52 C52 C53 C54 -178.9(3) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C52 C51 C56 C55 -0.1(6) . . . . ?
C52 C53 C54 C55 -0.4(6) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C54 C55 C56 C51 0.1(6) . . . . ?
C56 C51 C52 Cl52 179.1(3) . . . . ?
C56 C51 C52 C53 -0.1(6) . . . . ?
Cl41 C41 C42 Cl42 -2.7(4) . . . . ?
Cl41 C41 C42 C43 -178.9(4) . . . . ?
Cl41 C41 C46 C45 178.9(4) . . . . ?
Cl42 C42 C43 C44 -176.4(4) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46 C41 C42 Cl42 176.2(4) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
Cl61 C61 C62 Cl62 -17.8(13) . . . . ?
Cl61 C61 C62 C63 168.4(13) . . . . ?
Cl61 C61 C66 C65 -170.3(17) . . . . ?
Cl62 C62 C63 C64 -168.7(16) . . . . ?
C61 C62 C63 C64 5.4(18) . . . . ?
C62 C61 C66 C65 3(2) . . . . ?
C62 C63 C64 C65 -4(3) . . . . ?
C63 C64 C65 C66 2(3) . . . . ?
C64 C65 C66 C61 -2(3) . . . . ?
C66 C61 C62 Cl62 169.0(13) . . . . ?
C66 C61 C62 C63 -4.8(12) . . . . ?
Cl1 C2 C3 C4 -178.9 . . . . ?
Cl2 C1 C2 Cl1 0.7 . . . . ?
Cl2 C1 C2 C3 -178.8 . . . . ?
Cl2 C1 C6 C5 178.6 . . . . ?
C1 C2 C3 C4 0.6 . . . . ?
C2 C1 C6 C5 -0.4 . . . . ?
C2 C3 C4 C5 -1.0 . . . . ?
C3 C4 C5 C6 0.8 . . . . ?
C4 C5 C6 C1 -0.1 . . . . ?
C6 C1 C2 Cl1 179.6 . . . . ?
C6 C1 C2 C3 0.1 . . . . ?


