# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_1314_int1
_database_code_depnum_ccdc_archive 'CCDC 1952192'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C6 H4 Cl2), 2(C18 H36 K N2 O6), 2(C24 H10 N16)'
_chemical_formula_sum            'C102 H104 Cl6 K2 N36 O12'
_chemical_formula_weight         2317.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H58N18Cl2O6K1
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.7277(3)
_cell_length_b                   19.2901(5)
_cell_length_c                   23.1243(6)
_cell_angle_alpha                66.352(2)
_cell_angle_beta                 74.863(2)
_cell_angle_gamma                89.576(2)
_cell_volume                     5381.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26138
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.3640
_cell_measurement_theta_min      2.0440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1002
0 -1 -1 0.0792
0 0 1 0.1147
-3 -4 -5 0.1102
-4 5 1 0.1711
5 2 -2 0.1021
5 -1 0 0.1369
2 2 -5 0.1124
-16 -15 -14 0.1119
-4 0 -5 0.1754

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.179
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
-0.0000 0.9994 0.9995 -0.0194 -0.0359 -0.0045
0.0000 -0.9994 -0.9995 0.0194 0.0359 0.0045
0.0001 -0.0000 0.9995 0.0147 -0.0276 0.0155
-2.9983 -3.9980 -4.9970 0.1631 0.1061 -0.1062
-3.9983 4.9971 0.9999 -0.0221 -0.1555 -0.2291
4.9970 1.9995 -2.0000 -0.2648 0.1468 0.1102
4.9974 -0.9991 -0.0007 -0.1331 0.1165 0.2010
1.9985 1.9994 -4.9981 -0.2087 0.1647 -0.0448
-15.9907 -14.9932 -13.9903 0.8404 0.1640 -0.4967
-3.9981 -0.0001 -4.9971 0.0601 0.0514 -0.2222

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  47.00   1.00   48.00    --   11.89 -99.00-180.00   72
  2  ω   -101.00 -76.00   1.00   48.00    --  -12.20 178.00 -90.00   25
  3  ω    -27.00  -1.00   1.00   48.00    --  -12.20 -37.00-150.00   26
  4  ω    -58.00  -4.00   1.00   48.00    --  -12.20 -57.00 -30.00   54
  5  ω    -25.00   0.00   1.00   48.00    --  -12.20 -99.00-120.00   25
  6  ω    -51.00  69.00   1.00   48.00    --  -12.20  19.00 -60.00  120
  7  ω    -87.00 -58.00   1.00   48.00    --  -12.20-178.00   0.00   29
  8  ω    -52.00  12.00   1.00   48.00    --  -12.20 -57.00 -90.00   64
  9  ω    -24.00  25.00   1.00   48.00    --  -12.20 -87.00  59.00   49
 10  ω    -75.00 -65.00   1.00   48.00    --  -12.20 133.00-161.10   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0334461000
_diffrn_orient_matrix_UB_12      -0.0341267000
_diffrn_orient_matrix_UB_13      0.0147302000
_diffrn_orient_matrix_UB_21      0.0216481000
_diffrn_orient_matrix_UB_22      -0.0082741000
_diffrn_orient_matrix_UB_23      -0.0276005000
_diffrn_orient_matrix_UB_31      0.0362349000
_diffrn_orient_matrix_UB_32      -0.0199491000
_diffrn_orient_matrix_UB_33      0.0154672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19105
_reflns_number_total             25903
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1484
_refine_ls_number_reflns         25903
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+8.1639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1731
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C81-C82 \\sim C81A-C82A
 with sigma of 0.02
 C81-C86 \\sim C81A-C86A
 with sigma of 0.02
 C81-Cl81 \\sim C81A-Cl
 with sigma of 0.02
 C82-C83 \\sim C82A-C83A
 with sigma of 0.02
 C82-Cl82 \\sim C82A-Cl1
 with sigma of 0.02
 C83-C84 \\sim C83A-C84A
 with sigma of 0.02
 C84-C85 \\sim C84A-C85A
 with sigma of 0.02
 C85-C86 \\sim C85A-C86A
 with sigma of 0.02
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C81-C85 \\sim C81A-C85A
 with sigma of 0.04
 C81-Cl82 \\sim C81A-Cl1
 with sigma of 0.04
 C82-C84 \\sim C82A-C84A
 with sigma of 0.04
 C82-C86 \\sim C82A-C86A
 with sigma of 0.04
 C82-Cl81 \\sim C82A-Cl
 with sigma of 0.04
 C83-C85 \\sim C83A-C85A
 with sigma of 0.04
 C83-Cl82 \\sim C83A-Cl1
 with sigma of 0.04
 C84-C86 \\sim C84A-C86A
 with sigma of 0.04
 C86-Cl81 \\sim C86A-Cl
 with sigma of 0.04
3. Rigid bond restraints
 C81A, C81, C86, C82, Cl81, H86, C85, C83, Cl82, H85, C84, H83, C83A, H83A,
 C84A, Cl1, H84, C82A, H84A, C85A, H85A, C86A, Cl, H86A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C82A \\sim C81A \\sim C81 \\sim C86 \\sim C86A \\sim C85 \\sim C85A \\sim C84
\\sim C83 \\sim C84A \\sim C83A: within 1.7A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Cl1 \\sim Cl82 \\sim Cl81 \\sim Cl: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
5. Others
 Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=Sof(C85A)=
 Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(Cl)=Sof(Cl1)=1-FVAR(1)
 Sof(C81)=Sof(C86)=Sof(H86)=Sof(C85)=Sof(H85)=Sof(C84)=Sof(H84)=Sof(C83)=
 Sof(H83)=Sof(C82)=Sof(Cl81)=Sof(Cl82)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C109(H10Q,H10R),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,
 H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R),
 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)
6.b Aromatic/amide H refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66), C73(H73), C74(H74), C75(H75),
 C76(H76), C303(H303), C304(H304), C309(H309), C310(H310), C315(H315),
 C316(H316), C321(H321), C322(H322), N302(H302), N310(H31A), C404(H404),
 C405(H405), C410(H410), C411(H411), N403(H403), C504(H504), C505(H505),
 C510(H510), C511(H511), N503(H503), C86(H86), C85(H85), C84(H84), C83(H83),
 C83A(H83A), C84A(H84A), C85A(H85A), C86A(H86A)
6.c Fitted hexagon refined as free rotating group:
 C81(C86,C85,C84,C83,C82)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C61 C 0.5809(2) 0.38140(16) 0.21851(14) 0.0322(6) Uani 1 1 d . . . . .
C62 C 0.5235(2) 0.40093(17) 0.17508(14) 0.0335(6) Uani 1 1 d . . . . .
C63 C 0.4441(2) 0.4465(2) 0.18048(17) 0.0460(8) Uani 1 1 d . . . . .
H63 H 0.405017 0.459976 0.151083 0.055 Uiso 1 1 calc R . . . .
C64 C 0.4259(3) 0.4706(2) 0.23069(19) 0.0516(9) Uani 1 1 d . . . . .
H64 H 0.373339 0.500324 0.235500 0.062 Uiso 1 1 calc R . . . .
C65 C 0.4839(3) 0.4516(2) 0.27313(17) 0.0459(8) Uani 1 1 d . . . . .
H65 H 0.471263 0.469336 0.306004 0.055 Uiso 1 1 calc R . . . .
C66 C 0.5605(2) 0.40672(18) 0.26839(15) 0.0392(7) Uani 1 1 d . . . . .
H66 H 0.598584 0.393238 0.298369 0.047 Uiso 1 1 calc R . . . .
Cl61 Cl 0.67733(7) 0.32450(5) 0.21351(4) 0.0467(2) Uani 1 1 d . . . . .
Cl62 Cl 0.54843(7) 0.37009(5) 0.11237(4) 0.04413(19) Uani 1 1 d . . . . .
C71 C 0.5137(3) 0.0325(2) 0.76852(16) 0.0491(9) Uani 1 1 d . . . . .
C72 C 0.5323(2) -0.01975(18) 0.74096(16) 0.0387(7) Uani 1 1 d . . . . .
C73 C 0.6028(2) -0.00092(17) 0.68075(15) 0.0350(6) Uani 1 1 d . . . . .
H73 H 0.615390 -0.036326 0.662529 0.042 Uiso 1 1 calc R . . . .
C74 C 0.6543(2) 0.07126(19) 0.64801(17) 0.0408(7) Uani 1 1 d . . . . .
H74 H 0.701547 0.084874 0.607188 0.049 Uiso 1 1 calc R . . . .
C75 C 0.6359(3) 0.1239(2) 0.6757(2) 0.0503(9) Uani 1 1 d . . . . .
H75 H 0.671027 0.172469 0.653541 0.060 Uiso 1 1 calc R . . . .
C76 C 0.5657(3) 0.1039(2) 0.7359(2) 0.0545(10) Uani 1 1 d . . . . .
H76 H 0.553421 0.138940 0.754589 0.065 Uiso 1 1 calc R . . . .
Cl71 Cl 0.42275(10) 0.00874(9) 0.84372(5) 0.0909(5) Uani 1 1 d . . . . .
Cl72 Cl 0.46768(7) -0.11067(6) 0.78113(5) 0.0665(3) Uani 1 1 d . . . . .
C101 C 0.1235(2) 0.44386(17) -0.05741(15) 0.0379(7) Uani 1 1 d . . . . .
H10A H 0.104554 0.453696 -0.018170 0.045 Uiso 1 1 calc R . . . .
H10B H 0.098172 0.482299 -0.090681 0.045 Uiso 1 1 calc R . . . .
C102 C 0.2373(2) 0.45067(17) -0.08171(14) 0.0369(7) Uani 1 1 d . . . . .
H10C H 0.257506 0.436772 -0.118735 0.044 Uiso 1 1 calc R . . . .
H10D H 0.265641 0.502719 -0.095996 0.044 Uiso 1 1 calc R . . . .
C103 C 0.3816(2) 0.41384(17) -0.04543(15) 0.0351(6) Uani 1 1 d . . . . .
H10E H 0.401197 0.465683 -0.053089 0.042 Uiso 1 1 calc R . . . .
H10F H 0.411943 0.407321 -0.085543 0.042 Uiso 1 1 calc R . . . .
C104 C 0.4189(2) 0.35949(17) 0.00904(15) 0.0364(7) Uani 1 1 d . . . . .
H10G H 0.490748 0.373129 0.000265 0.044 Uiso 1 1 calc R . . . .
H10H H 0.383425 0.362656 0.049957 0.044 Uiso 1 1 calc R . . . .
C105 C 0.4517(2) 0.23190(18) 0.05966(15) 0.0396(7) Uani 1 1 d . . . . .
H10I H 0.424616 0.230800 0.103220 0.047 Uiso 1 1 calc R . . . .
H10J H 0.523947 0.248367 0.044929 0.047 Uiso 1 1 calc R . . . .
C106 C 0.4346(3) 0.15385(18) 0.06217(17) 0.0435(8) Uani 1 1 d . . . . .
H10K H 0.460569 0.156093 0.018143 0.052 Uiso 1 1 calc R . . . .
H10L H 0.472793 0.119747 0.089461 0.052 Uiso 1 1 calc R . . . .
C107 C -0.0273(2) 0.35484(19) 0.00279(15) 0.0400(7) Uani 1 1 d . . . . .
H10M H -0.064860 0.312845 0.002238 0.048 Uiso 1 1 calc R . . . .
H10N H -0.061931 0.399736 -0.012983 0.048 Uiso 1 1 calc R . . . .
C108 C -0.0278(2) 0.33670(18) 0.07299(15) 0.0393(7) Uani 1 1 d . . . . .
H10O H 0.013568 0.376545 0.073967 0.047 Uiso 1 1 calc R . . . .
H10P H -0.096538 0.333908 0.099465 0.047 Uiso 1 1 calc R . . . .
C109 C 0.0126(2) 0.24598(18) 0.16531(14) 0.0365(7) Uani 1 1 d . . . . .
H10Q H -0.054643 0.247101 0.191632 0.044 Uiso 1 1 calc R . . . .
H10R H 0.059122 0.282701 0.166486 0.044 Uiso 1 1 calc R . . . .
C110 C 0.0452(2) 0.16820(17) 0.19302(13) 0.0341(6) Uani 1 1 d . . . . .
H11A H 0.036055 0.151691 0.239804 0.041 Uiso 1 1 calc R . . . .
H11B H 0.003603 0.132522 0.187093 0.041 Uiso 1 1 calc R . . . .
C111 C 0.1810(3) 0.09500(17) 0.18703(16) 0.0411(7) Uani 1 1 d . . . . .
H11C H 0.146543 0.060682 0.175626 0.049 Uiso 1 1 calc R . . . .
H11D H 0.163094 0.075475 0.234623 0.049 Uiso 1 1 calc R . . . .
C112 C 0.2935(3) 0.09877(18) 0.15991(16) 0.0430(8) Uani 1 1 d . . . . .
H11E H 0.326802 0.134384 0.170532 0.052 Uiso 1 1 calc R . . . .
H11F H 0.314796 0.049047 0.181247 0.052 Uiso 1 1 calc R . . . .
C113 C 0.0716(3) 0.36380(19) -0.10361(15) 0.0428(8) Uani 1 1 d . . . . .
H11G H 0.135181 0.388002 -0.137006 0.051 Uiso 1 1 calc R . . . .
H11H H 0.017769 0.392176 -0.118574 0.051 Uiso 1 1 calc R . . . .
C114 C 0.0540(3) 0.2842(2) -0.09713(16) 0.0457(8) Uani 1 1 d . . . . .
H11I H -0.006074 0.257675 -0.061115 0.055 Uiso 1 1 calc R . . . .
H11J H 0.042935 0.285320 -0.137246 0.055 Uiso 1 1 calc R . . . .
C115 C 0.1322(3) 0.1719(2) -0.08555(18) 0.0480(8) Uani 1 1 d . . . . .
H11K H 0.121765 0.176659 -0.126835 0.058 Uiso 1 1 calc R . . . .
H11L H 0.074416 0.140172 -0.050086 0.058 Uiso 1 1 calc R . . . .
C116 C 0.2269(3) 0.1357(2) -0.07733(18) 0.0509(9) Uani 1 1 d . . . . .
H11M H 0.225260 0.088622 -0.082987 0.061 Uiso 1 1 calc R . . . .
H11N H 0.285465 0.169523 -0.110210 0.061 Uiso 1 1 calc R . . . .
C117 C 0.3154(3) 0.0777(2) 0.0021(2) 0.0526(9) Uani 1 1 d . . . . .
H11O H 0.379517 0.107402 -0.026504 0.063 Uiso 1 1 calc R . . . .
H11P H 0.310137 0.031855 -0.005064 0.063 Uiso 1 1 calc R . . . .
C118 C 0.3115(3) 0.05687(19) 0.0729(2) 0.0543(9) Uani 1 1 d . . . . .
H11Q H 0.246097 0.028706 0.100745 0.065 Uiso 1 1 calc R . . . .
H11R H 0.363221 0.023337 0.083829 0.065 Uiso 1 1 calc R . . . .
K101 K 0.20092(5) 0.24626(3) 0.02163(3) 0.03009(13) Uani 1 1 d . . . . .
N101 N 0.07521(19) 0.36831(14) -0.04212(11) 0.0349(5) Uani 1 1 d . . . . .
N102 N 0.3269(2) 0.12230(14) 0.08831(13) 0.0393(6) Uani 1 1 d . . . . .
O101 O 0.27393(15) 0.40044(11) -0.02861(9) 0.0334(4) Uani 1 1 d . . . . .
O102 O 0.40261(15) 0.28366(11) 0.01543(10) 0.0327(4) Uani 1 1 d . . . . .
O103 O 0.01162(16) 0.26560(11) 0.09903(9) 0.0345(4) Uani 1 1 d . . . . .
O104 O 0.14926(15) 0.16895(11) 0.16074(9) 0.0330(4) Uani 1 1 d . . . . .
O105 O 0.14013(17) 0.24483(13) -0.08502(11) 0.0425(5) Uani 1 1 d . . . . .
O106 O 0.23397(19) 0.12064(13) -0.01278(12) 0.0465(6) Uani 1 1 d . . . . .
C201 C 0.1031(2) 0.32176(17) 0.41093(13) 0.0304(6) Uani 1 1 d . . . . .
H20A H 0.076870 0.364199 0.381469 0.036 Uiso 1 1 calc R . . . .
H20B H 0.078440 0.275706 0.409413 0.036 Uiso 1 1 calc R . . . .
C202 C 0.2177(2) 0.33242(17) 0.38652(13) 0.0315(6) Uani 1 1 d . . . . .
H20C H 0.239326 0.338172 0.341266 0.038 Uiso 1 1 calc R . . . .
H20D H 0.243625 0.378056 0.388123 0.038 Uiso 1 1 calc R . . . .
C203 C 0.36440(19) 0.27646(15) 0.40541(13) 0.0257(5) Uani 1 1 d . . . . .
H20E H 0.390825 0.320315 0.409411 0.031 Uiso 1 1 calc R . . . .
H20F H 0.387252 0.284721 0.359520 0.031 Uiso 1 1 calc R . . . .
C204 C 0.40297(19) 0.20655(15) 0.44626(13) 0.0256(5) Uani 1 1 d . . . . .
H20G H 0.370854 0.162077 0.446028 0.031 Uiso 1 1 calc R . . . .
H20H H 0.475672 0.209111 0.427967 0.031 Uiso 1 1 calc R . . . .
C205 C 0.42977(19) 0.13993(15) 0.54996(13) 0.0276(6) Uani 1 1 d . . . . .
H20I H 0.502856 0.151303 0.531683 0.033 Uiso 1 1 calc R . . . .
H20J H 0.409864 0.092861 0.548147 0.033 Uiso 1 1 calc R . . . .
C206 C 0.4002(2) 0.13055(16) 0.62034(13) 0.0290(6) Uani 1 1 d . . . . .
H20K H 0.437389 0.091767 0.644540 0.035 Uiso 1 1 calc R . . . .
H20L H 0.420511 0.178002 0.621381 0.035 Uiso 1 1 calc R . . . .
C207 C 0.0762(2) 0.39201(16) 0.47815(16) 0.0362(7) Uani 1 1 d . . . . .
H20M H 0.030142 0.423736 0.456344 0.043 Uiso 1 1 calc R . . . .
H20N H 0.144844 0.415192 0.452695 0.043 Uiso 1 1 calc R . . . .
C208 C 0.0569(2) 0.39100(18) 0.54542(17) 0.0391(7) Uani 1 1 d . . . . .
H20O H 0.062566 0.442810 0.541696 0.047 Uiso 1 1 calc R . . . .
H20P H -0.011445 0.367610 0.571486 0.047 Uiso 1 1 calc R . . . .
C209 C 0.1065(2) 0.34448(18) 0.64257(16) 0.0376(7) Uani 1 1 d . . . . .
H20Q H 0.042692 0.313033 0.669187 0.045 Uiso 1 1 calc R . . . .
H20R H 0.100123 0.394782 0.642143 0.045 Uiso 1 1 calc R . . . .
C210 C 0.1901(2) 0.31047(17) 0.67165(17) 0.0382(7) Uani 1 1 d . . . . .
H21A H 0.255051 0.338187 0.642364 0.046 Uiso 1 1 calc R . . . .
H21B H 0.180870 0.313860 0.713435 0.046 Uiso 1 1 calc R . . . .
C211 C 0.2673(2) 0.19837(17) 0.70898(15) 0.0330(6) Uani 1 1 d . . . . .
H21C H 0.257369 0.199854 0.751559 0.040 Uiso 1 1 calc R . . . .
H21D H 0.332639 0.226306 0.680587 0.040 Uiso 1 1 calc R . . . .
C212 C 0.2656(2) 0.11692(16) 0.71663(13) 0.0303(6) Uani 1 1 d . . . . .
H21E H 0.313569 0.092099 0.740535 0.036 Uiso 1 1 calc R . . . .
H21F H 0.198542 0.090666 0.742799 0.036 Uiso 1 1 calc R . . . .
C213 C -0.04503(19) 0.28623(15) 0.50450(13) 0.0272(5) Uani 1 1 d . . . . .
H21G H -0.080038 0.313911 0.472097 0.033 Uiso 1 1 calc R . . . .
H21H H -0.074311 0.295180 0.543543 0.033 Uiso 1 1 calc R . . . .
C214 C -0.0626(2) 0.20278(15) 0.52172(13) 0.0268(5) Uani 1 1 d . . . . .
H21I H -0.134922 0.187235 0.535429 0.032 Uiso 1 1 calc R . . . .
H21J H -0.032165 0.193145 0.483168 0.032 Uiso 1 1 calc R . . . .
C215 C -0.02883(19) 0.08073(14) 0.58509(12) 0.0227(5) Uani 1 1 d . . . . .
H21K H 0.010744 0.074360 0.546488 0.027 Uiso 1 1 calc R . . . .
H21L H -0.099283 0.063297 0.593441 0.027 Uiso 1 1 calc R . . . .
C216 C 0.00794(18) 0.03448(14) 0.64280(12) 0.0214(5) Uani 1 1 d . . . . .
H21M H -0.027251 0.044505 0.680394 0.026 Uiso 1 1 calc R . . . .
H21N H -0.006592 -0.019248 0.654075 0.026 Uiso 1 1 calc R . . . .
C217 C 0.14980(19) 0.00946(14) 0.68361(12) 0.0232(5) Uani 1 1 d . . . . .
H21O H 0.135557 -0.044492 0.695653 0.028 Uiso 1 1 calc R . . . .
H21P H 0.114950 0.020302 0.720818 0.028 Uiso 1 1 calc R . . . .
C218 C 0.2626(2) 0.03021(14) 0.66628(13) 0.0250(5) Uani 1 1 d . . . . .
H21Q H 0.287706 -0.003657 0.702001 0.030 Uiso 1 1 calc R . . . .
H21R H 0.295703 0.022040 0.627354 0.030 Uiso 1 1 calc R . . . .
K201 K 0.17648(4) 0.21161(3) 0.56621(3) 0.02080(11) Uani 1 1 d . . . . .
N201 N 0.06336(16) 0.31645(12) 0.47815(11) 0.0249(4) Uani 1 1 d . . . . .
N202 N 0.29081(16) 0.10924(12) 0.65389(10) 0.0237(4) Uani 1 1 d . . . . .
O201 O 0.25628(13) 0.26795(10) 0.42688(8) 0.0251(4) Uani 1 1 d . . . . .
O202 O 0.38130(13) 0.20009(10) 0.51222(8) 0.0246(4) Uani 1 1 d . . . . .
O203 O 0.12783(14) 0.34971(11) 0.57743(10) 0.0313(4) Uani 1 1 d . . . . .
O204 O 0.18854(15) 0.23258(11) 0.68115(10) 0.0310(4) Uani 1 1 d . . . . .
O205 O -0.01967(13) 0.15921(9) 0.57332(8) 0.0214(3) Uani 1 1 d . . . . .
O206 O 0.11464(13) 0.05303(9) 0.62775(8) 0.0215(3) Uani 1 1 d . . . . .
C301 C 0.37089(19) 0.47812(15) 0.45899(13) 0.0238(5) Uani 1 1 d . . . . .
C302 C 0.31956(19) 0.52637(15) 0.41167(13) 0.0256(5) Uani 1 1 d . . . . .
C303 C 0.2713(2) 0.58565(19) 0.32056(14) 0.0371(7) Uani 1 1 d . . . . .
H303 H 0.275464 0.596556 0.276937 0.045 Uiso 1 1 calc R . . . .
C304 C 0.2026(2) 0.6209(2) 0.35263(14) 0.0403(7) Uani 1 1 d . . . . .
H304 H 0.162563 0.653491 0.329396 0.048 Uiso 1 1 calc R . . . .
C305 C 0.25119(19) 0.56214(15) 0.44376(13) 0.0259(5) Uani 1 1 d . . . . .
C306 C 0.26138(19) 0.53609(15) 0.51017(13) 0.0243(5) Uani 1 1 d . . . . .
C307 C 0.21887(19) 0.53597(14) 0.61464(13) 0.0234(5) Uani 1 1 d . . . . .
C308 C 0.16738(18) 0.56653(14) 0.66142(12) 0.0224(5) Uani 1 1 d . . . . .
C309 C 0.0799(2) 0.63925(16) 0.70609(13) 0.0293(6) Uani 1 1 d . . . . .
H309 H 0.039184 0.678400 0.704334 0.035 Uiso 1 1 calc R . . . .
C310 C 0.1097(2) 0.60052(16) 0.76370(13) 0.0300(6) Uani 1 1 d . . . . .
H310 H 0.086201 0.614680 0.798484 0.036 Uiso 1 1 calc R . . . .
C311 C 0.19833(19) 0.52897(14) 0.71853(12) 0.0223(5) Uani 1 1 d . . . . .
C312 C 0.26846(19) 0.47622(14) 0.70511(12) 0.0229(5) Uani 1 1 d . . . . .
C313 C 0.38316(19) 0.38735(14) 0.73438(13) 0.0243(5) Uani 1 1 d . . . . .
C314 C 0.4359(2) 0.34035(15) 0.78116(13) 0.0271(5) Uani 1 1 d . . . . .
C315 C 0.4928(3) 0.28624(19) 0.86950(15) 0.0419(8) Uani 1 1 d . . . . .
H315 H 0.492399 0.277943 0.912050 0.050 Uiso 1 1 calc R . . . .
C316 C 0.5609(3) 0.25010(19) 0.83719(15) 0.0419(8) Uani 1 1 d . . . . .
H316 H 0.603324 0.219130 0.859451 0.050 Uiso 1 1 calc R . . . .
C317 C 0.5038(2) 0.30412(15) 0.74874(13) 0.0269(5) Uani 1 1 d . . . . .
C318 C 0.49274(19) 0.32921(14) 0.68284(13) 0.0245(5) Uani 1 1 d . . . . .
C319 C 0.53661(19) 0.32980(15) 0.57841(13) 0.0242(5) Uani 1 1 d . . . . .
C320 C 0.59534(19) 0.30605(15) 0.52829(13) 0.0250(5) Uani 1 1 d . . . . .
C321 C 0.7030(2) 0.25009(17) 0.47439(14) 0.0305(6) Uani 1 1 d . . . . .
H321 H 0.752982 0.217647 0.472254 0.037 Uiso 1 1 calc R . . . .
C322 C 0.6703(2) 0.28765(16) 0.41869(14) 0.0287(6) Uani 1 1 d . . . . .
H322 H 0.699131 0.278554 0.381618 0.034 Uiso 1 1 calc R . . . .
C323 C 0.56299(19) 0.34383(15) 0.47177(13) 0.0241(5) Uani 1 1 d . . . . .
C324 C 0.48646(19) 0.39079(15) 0.48770(13) 0.0245(5) Uani 1 1 d . . . . .
N301 N 0.44068(16) 0.43509(13) 0.44440(11) 0.0253(4) Uani 1 1 d . . . . .
N302 N 0.33348(16) 0.48618(12) 0.51643(11) 0.0240(4) Uani 1 1 d . . . . .
H302 H 0.352383 0.463267 0.551451 0.029 Uiso 1 1 calc R . . . .
N303 N 0.33183(17) 0.53686(14) 0.34921(11) 0.0309(5) Uani 1 1 d . . . . .
N304 N 0.19058(18) 0.61068(15) 0.41480(11) 0.0336(5) Uani 1 1 d . . . . .
N305 N 0.20805(16) 0.55979(13) 0.55432(10) 0.0252(5) Uani 1 1 d . . . . .
N306 N 0.27885(16) 0.48318(12) 0.64255(10) 0.0231(4) Uani 1 1 d . . . . .
N307 N 0.10712(16) 0.62249(13) 0.65418(11) 0.0272(5) Uani 1 1 d . . . . .
N308 N 0.16968(17) 0.54466(13) 0.77129(11) 0.0271(5) Uani 1 1 d . . . . .
N309 N 0.31351(17) 0.43102(12) 0.74879(10) 0.0247(4) Uani 1 1 d . . . . .
N310 N 0.41996(16) 0.37905(12) 0.67710(10) 0.0232(4) Uani 1 1 d . . . . .
H31A H 0.400468 0.401740 0.642277 0.028 Uiso 1 1 calc R . . . .
N311 N 0.4279(2) 0.33213(14) 0.84251(12) 0.0345(6) Uani 1 1 d . . . . .
N312 N 0.56832(19) 0.25778(14) 0.77613(12) 0.0338(5) Uani 1 1 d . . . . .
N313 N 0.54622(16) 0.30588(13) 0.63869(11) 0.0257(5) Uani 1 1 d . . . . .
N314 N 0.47223(16) 0.38024(12) 0.55169(11) 0.0249(4) Uani 1 1 d . . . . .
N315 N 0.66682(17) 0.25787(13) 0.53112(12) 0.0294(5) Uani 1 1 d . . . . .
N316 N 0.60002(16) 0.33591(13) 0.41553(11) 0.0269(5) Uani 1 1 d . . . . .
C401 C 0.1918(2) 1.09098(14) 0.40884(12) 0.0230(5) Uani 1 1 d . . . . .
C402 C 0.2152(2) 0.98933(14) 0.50027(12) 0.0234(5) Uani 1 1 d . . . . .
C403 C 0.2793(2) 0.94850(14) 0.54186(12) 0.0235(5) Uani 1 1 d . . . . .
C404 C 0.4123(2) 0.91777(16) 0.58194(14) 0.0303(6) Uani 1 1 d . . . . .
H404 H 0.480695 0.924510 0.579071 0.036 Uiso 1 1 calc R . . . .
C405 C 0.3486(2) 0.85975(16) 0.63878(14) 0.0316(6) Uani 1 1 d . . . . .
H405 H 0.377409 0.830306 0.671690 0.038 Uiso 1 1 calc R . . . .
C406 C 0.2160(2) 0.89040(14) 0.59800(12) 0.0233(5) Uani 1 1 d . . . . .
C407 C 0.1135(2) 0.89456(14) 0.59011(12) 0.0232(5) Uani 1 1 d . . . . .
C408 C -0.0612(2) 0.85983(14) 0.62648(12) 0.0233(5) Uani 1 1 d . . . . .
C409 C -0.1524(2) 0.81314(14) 0.67688(12) 0.0253(5) Uani 1 1 d . . . . .
C410 C -0.2606(3) 0.72946(18) 0.76891(14) 0.0403(7) Uani 1 1 d . . . . .
H410 H -0.274648 0.688598 0.809920 0.048 Uiso 1 1 calc R . . . .
C411 C -0.3419(2) 0.76206(17) 0.74696(14) 0.0385(7) Uani 1 1 d . . . . .
H411 H -0.407164 0.742055 0.774297 0.046 Uiso 1 1 calc R . . . .
C412 C -0.2347(2) 0.84476(14) 0.65493(12) 0.0252(5) Uani 1 1 d . . . . .
N401 N 0.08854(17) 1.08404(12) 0.42334(10) 0.0234(4) Uani 1 1 d . . . . .
N402 N 0.25100(17) 1.04927(12) 0.44372(10) 0.0248(4) Uani 1 1 d . . . . .
N403 N 0.11820(16) 0.95453(12) 0.53140(10) 0.0230(4) Uani 1 1 d . . . . .
H403 H 0.066998 0.968386 0.516211 0.028 Uiso 1 1 calc R . . . .
N404 N 0.37873(17) 0.96359(13) 0.53190(11) 0.0273(5) Uani 1 1 d . . . . .
N405 N 0.24945(18) 0.84419(13) 0.64857(11) 0.0282(5) Uani 1 1 d . . . . .
N406 N 0.03212(17) 0.84875(12) 0.63360(10) 0.0243(4) Uani 1 1 d . . . . .
N407 N -0.1628(2) 0.75334(13) 0.73451(11) 0.0333(5) Uani 1 1 d . . . . .
N408 N -0.33182(19) 0.82058(13) 0.68878(11) 0.0325(5) Uani 1 1 d . . . . .
C501 C 0.8477(2) 0.10481(15) 1.02282(13) 0.0266(5) Uani 1 1 d . . . . .
C502 C 0.8735(2) 0.10082(15) 0.92064(13) 0.0266(5) Uani 1 1 d . . . . .
C503 C 0.8555(2) 0.12571(15) 0.85590(13) 0.0271(5) Uani 1 1 d . . . . .
C504 C 0.7932(3) 0.18036(18) 0.77008(15) 0.0376(7) Uani 1 1 d . . . . .
H504 H 0.748758 0.210775 0.749549 0.045 Uiso 1 1 calc R . . . .
C505 C 0.8609(2) 0.14656(17) 0.73537(14) 0.0353(7) Uani 1 1 d . . . . .
H505 H 0.860357 0.156785 0.692591 0.042 Uiso 1 1 calc R . . . .
C506 C 0.9209(2) 0.09009(15) 0.82227(13) 0.0254(5) Uani 1 1 d . . . . .
C507 C 0.9765(2) 0.04199(14) 0.86678(12) 0.0243(5) Uani 1 1 d . . . . .
C508 C 1.0921(2) -0.04672(14) 0.89191(12) 0.0247(5) Uani 1 1 d . . . . .
C509 C 1.15542(19) -0.10205(14) 0.87719(12) 0.0235(5) Uani 1 1 d . . . . .
C510 C 1.2307(2) -0.17650(16) 0.83052(13) 0.0300(6) Uani 1 1 d . . . . .
H510 H 1.247248 -0.191958 0.796207 0.036 Uiso 1 1 calc R . . . .
C511 C 1.2665(2) -0.21511(16) 0.88547(13) 0.0313(6) Uani 1 1 d . . . . .
H511 H 1.304732 -0.255210 0.885772 0.038 Uiso 1 1 calc R . . . .
C512 C 1.1922(2) -0.13970(15) 0.93157(13) 0.0251(5) Uani 1 1 d . . . . .
N501 N 0.90750(18) 0.05041(13) 1.04803(11) 0.0273(5) Uani 1 1 d . . . . .
N502 N 0.82861(18) 0.12730(13) 0.96458(11) 0.0275(5) Uani 1 1 d . . . . .
N503 N 0.94507(17) 0.05051(12) 0.92431(10) 0.0255(5) Uani 1 1 d . . . . .
H503 H 0.967000 0.027593 0.958075 0.031 Uiso 1 1 calc R . . . .
N504 N 0.7888(2) 0.17141(14) 0.83120(12) 0.0336(5) Uani 1 1 d . . . . .
N505 N 0.92633(19) 0.10030(14) 0.76053(11) 0.0313(5) Uani 1 1 d . . . . .
N506 N 1.04191(17) -0.00271(12) 0.85092(10) 0.0252(5) Uani 1 1 d . . . . .
N507 N 1.17442(17) -0.11901(13) 0.82496(11) 0.0261(5) Uani 1 1 d . . . . .
N508 N 1.24887(18) -0.19751(13) 0.93738(11) 0.0285(5) Uani 1 1 d . . . . .
C81 C 0.7717(3) 0.43930(19) 0.89806(16) 0.0536(10) Uani 0.636(2) 1 d D U P A 1
C86 C 0.7540(3) 0.3603(2) 0.92947(15) 0.0567(9) Uani 0.636(2) 1 d DG U P A 1
H86 H 0.720335 0.336686 0.974146 0.068 Uiso 0.636(2) 1 calc R U P A 1
C85 C 0.7866(4) 0.31674(14) 0.8941(2) 0.0566(9) Uani 0.636(2) 1 d DG U P A 1
H85 H 0.774781 0.263919 0.915100 0.068 Uiso 0.636(2) 1 calc R U P A 1
C84 C 0.8370(4) 0.3521(2) 0.8273(2) 0.0557(8) Uani 0.636(2) 1 d DG U P A 1
H84 H 0.858805 0.322930 0.803641 0.067 Uiso 0.636(2) 1 calc R U P A 1
C83 C 0.8547(3) 0.4311(2) 0.79591(15) 0.0549(9) Uani 0.636(2) 1 d DG U P A 1
H83 H 0.888386 0.454709 0.751229 0.066 Uiso 0.636(2) 1 calc R U P A 1
C82 C 0.8221(3) 0.47465(15) 0.83128(17) 0.0340(11) Uani 0.636(2) 1 d DG U P A 1
Cl81 Cl 0.73758(14) 0.48972(12) 0.94541(8) 0.0699(5) Uani 0.636(2) 1 d D U P A
1
Cl82 Cl 0.84018(10) 0.57173(7) 0.79403(7) 0.0510(4) Uani 0.636(2) 1 d D U P A 1
C81A C 0.7820(9) 0.4128(6) 0.9013(5) 0.0562(10) Uani 0.364(2) 1 d D U P A 2
C82A C 0.8364(10) 0.4773(6) 0.8490(6) 0.0584(11) Uani 0.364(2) 1 d D U P A 2
C83A C 0.8880(9) 0.4718(6) 0.7827(6) 0.0619(11) Uani 0.364(2) 1 d D U P A 2
H83A H 0.920252 0.511923 0.742766 0.074 Uiso 0.364(2) 1 calc R U P A 2
C84A C 0.8766(9) 0.3956(6) 0.7947(6) 0.0580(10) Uani 0.364(2) 1 d D U P A 2
H84A H 0.916621 0.383280 0.761714 0.070 Uiso 0.364(2) 1 calc R U P A 2
C85A C 0.8118(9) 0.3317(6) 0.8507(6) 0.0559(10) Uani 0.364(2) 1 d D U P A 2
H85A H 0.794560 0.286721 0.848083 0.067 Uiso 0.364(2) 1 calc R U P A 2
C86A C 0.7810(9) 0.3415(6) 0.9023(6) 0.0578(10) Uani 0.364(2) 1 d D U P A 2
H86A H 0.756900 0.299382 0.942205 0.069 Uiso 0.364(2) 1 calc R U P A 2
Cl Cl 0.7175(3) 0.4009(3) 0.9788(2) 0.1112(15) Uani 0.364(2) 1 d D U P A 2
Cl1 Cl 0.8329(4) 0.5540(2) 0.8722(3) 0.1268(17) Uani 0.364(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C61 C62 1.371(4) . ?
C61 C66 1.389(4) . ?
C61 Cl61 1.723(3) . ?
C62 C63 1.406(5) . ?
C62 Cl62 1.733(3) . ?
C63 C64 1.381(5) . ?
C64 C65 1.359(5) . ?
C65 C66 1.366(5) . ?
C71 C72 1.383(5) . ?
C71 C76 1.370(6) . ?
C71 Cl71 1.740(4) . ?
C72 C73 1.379(4) . ?
C72 Cl72 1.735(3) . ?
C73 C74 1.379(4) . ?
C74 C75 1.393(5) . ?
C75 C76 1.375(6) . ?
C101 C102 1.503(4) . ?
C101 N101 1.472(4) . ?
C102 O101 1.435(3) . ?
C103 C104 1.489(4) . ?
C103 O101 1.424(4) . ?
C104 O102 1.423(4) . ?
C105 C106 1.501(5) . ?
C105 O102 1.424(3) . ?
C106 N102 1.473(4) . ?
C107 C108 1.515(4) . ?
C107 N101 1.466(4) . ?
C108 O103 1.426(4) . ?
C109 C110 1.493(4) . ?
C109 O103 1.428(3) . ?
C110 O104 1.426(4) . ?
C111 C112 1.498(5) . ?
C111 O104 1.424(3) . ?
C112 N102 1.470(4) . ?
C113 C114 1.498(5) . ?
C113 N101 1.473(4) . ?
C114 O105 1.429(4) . ?
C115 C116 1.489(5) . ?
C115 O105 1.418(4) . ?
C116 O106 1.432(4) . ?
C117 C118 1.508(5) . ?
C117 O106 1.418(4) . ?
C118 N102 1.472(4) . ?
K101 N101 3.030(2) . ?
K101 N102 3.076(3) . ?
K101 O101 2.804(2) . ?
K101 O102 2.819(2) . ?
K101 O103 2.861(2) . ?
K101 O104 2.837(2) . ?
K101 O105 2.812(2) . ?
K101 O106 2.838(2) . ?
C201 C202 1.510(4) . ?
C201 N201 1.468(3) . ?
C202 O201 1.420(3) . ?
C203 C204 1.490(4) . ?
C203 O201 1.425(3) . ?
C204 O202 1.429(3) . ?
C205 C206 1.505(4) . ?
C205 O202 1.425(3) . ?
C206 N202 1.474(3) . ?
C207 C208 1.500(4) . ?
C207 N201 1.469(3) . ?
C208 O203 1.422(3) . ?
C209 C210 1.496(4) . ?
C209 O203 1.419(4) . ?
C210 O204 1.428(3) . ?
C211 C212 1.509(4) . ?
C211 O204 1.426(3) . ?
C212 N202 1.468(3) . ?
C213 C214 1.500(4) . ?
C213 N201 1.476(3) . ?
C214 O205 1.426(3) . ?
C215 C216 1.490(3) . ?
C215 O205 1.427(3) . ?
C216 O206 1.427(3) . ?
C217 C218 1.508(4) . ?
C217 O206 1.434(3) . ?
C218 N202 1.469(3) . ?
K201 N201 2.992(2) . ?
K201 N202 2.980(2) . ?
K201 O201 2.8507(18) . ?
K201 O202 2.8096(18) . ?
K201 O203 2.8368(19) . ?
K201 O204 2.8895(19) . ?
K201 O205 2.8240(17) . ?
K201 O206 2.8317(18) . ?
C301 C302 1.462(3) . ?
C301 N301 1.328(3) . ?
C301 N302 1.364(3) . ?
C302 C305 1.395(4) . ?
C302 N303 1.340(3) . ?
C303 C304 1.389(4) . ?
C303 N303 1.338(4) . ?
C304 N304 1.335(4) . ?
C305 C306 1.457(3) . ?
C305 N304 1.339(3) . ?
C306 N302 1.370(3) . ?
C306 N305 1.329(3) . ?
C307 C308 1.457(4) . ?
C307 N305 1.331(3) . ?
C307 N306 1.367(3) . ?
C308 C311 1.404(3) . ?
C308 N307 1.339(3) . ?
C309 C310 1.408(4) . ?
C309 N307 1.327(4) . ?
C310 N308 1.335(3) . ?
C311 C312 1.463(3) . ?
C311 N308 1.333(3) . ?
C312 N306 1.367(3) . ?
C312 N309 1.332(3) . ?
C313 C314 1.459(3) . ?
C313 N309 1.335(3) . ?
C313 N310 1.362(3) . ?
C314 C317 1.401(4) . ?
C314 N311 1.337(3) . ?
C315 C316 1.401(4) . ?
C315 N311 1.342(4) . ?
C316 N312 1.336(4) . ?
C317 C318 1.452(3) . ?
C317 N312 1.346(3) . ?
C318 N310 1.376(3) . ?
C318 N313 1.325(3) . ?
C319 C320 1.461(4) . ?
C319 N313 1.324(3) . ?
C319 N314 1.378(3) . ?
C320 C323 1.404(4) . ?
C320 N315 1.342(3) . ?
C321 C322 1.391(4) . ?
C321 N315 1.344(4) . ?
C322 N316 1.331(3) . ?
C323 C324 1.453(3) . ?
C323 N316 1.336(3) . ?
C324 N301 1.327(3) . ?
C324 N314 1.370(3) . ?
C401 C412 1.466(3) 2_576 ?
C401 N401 1.363(3) . ?
C401 N402 1.331(3) . ?
C402 C403 1.464(3) . ?
C402 N402 1.322(3) . ?
C402 N403 1.366(3) . ?
C403 C406 1.398(4) . ?
C403 N404 1.338(3) . ?
C404 C405 1.407(4) . ?
C404 N404 1.336(3) . ?
C405 N405 1.336(4) . ?
C406 C407 1.464(4) . ?
C406 N405 1.346(3) . ?
C407 N403 1.371(3) . ?
C407 N406 1.324(3) . ?
C408 C409 1.467(4) . ?
C408 N401 1.364(3) 2_576 ?
C408 N406 1.338(3) . ?
C409 C412 1.395(4) . ?
C409 N407 1.340(3) . ?
C410 C411 1.389(5) . ?
C410 N407 1.342(4) . ?
C411 N408 1.338(4) . ?
C412 N408 1.334(3) . ?
C501 C512 1.459(4) 2_757 ?
C501 N501 1.365(3) . ?
C501 N502 1.336(3) . ?
C502 C503 1.465(3) . ?
C502 N502 1.326(3) . ?
C502 N503 1.370(3) . ?
C503 C506 1.391(4) . ?
C503 N504 1.342(3) . ?
C504 C505 1.398(4) . ?
C504 N504 1.338(4) . ?
C505 N505 1.337(3) . ?
C506 C507 1.463(3) . ?
C506 N505 1.342(3) . ?
C507 N503 1.363(3) . ?
C507 N506 1.324(3) . ?
C508 C509 1.461(3) . ?
C508 N501 1.363(3) 2_757 ?
C508 N506 1.335(3) . ?
C509 C512 1.399(3) . ?
C509 N507 1.336(3) . ?
C510 C511 1.404(4) . ?
C510 N507 1.330(3) . ?
C511 N508 1.337(3) . ?
C512 N508 1.337(3) . ?
C81 C86 1.3900 . ?
C81 C82 1.3900 . ?
C81 Cl81 1.716(3) . ?
C86 C85 1.3900 . ?
C85 C84 1.3900 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C82 Cl82 1.706(3) . ?
C81A C82A 1.380(12) . ?
C81A C86A 1.368(12) . ?
C81A Cl 1.701(11) . ?
C82A C83A 1.559(13) . ?
C82A Cl1 1.759(11) . ?
C83A C84A 1.384(12) . ?
C84A C85A 1.457(13) . ?
C85A C86A 1.246(13) . ?

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
C62 C61 C66 119.7(3) . . ?
C62 C61 Cl61 121.4(2) . . ?
C66 C61 Cl61 118.9(2) . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 Cl62 120.2(2) . . ?
C63 C62 Cl62 119.2(2) . . ?
C64 C63 C62 118.1(3) . . ?
C65 C64 C63 120.8(3) . . ?
C64 C65 C66 121.2(3) . . ?
C65 C66 C61 119.6(3) . . ?
C72 C71 Cl71 120.4(3) . . ?
C76 C71 C72 119.9(3) . . ?
C76 C71 Cl71 119.6(3) . . ?
C71 C72 Cl72 120.9(3) . . ?
C73 C72 C71 120.8(3) . . ?
C73 C72 Cl72 118.2(3) . . ?
C74 C73 C72 118.9(3) . . ?
C73 C74 C75 120.4(3) . . ?
C76 C75 C74 119.8(3) . . ?
C71 C76 C75 120.1(3) . . ?
N101 C101 C102 112.7(3) . . ?
O101 C102 C101 108.0(2) . . ?
O101 C103 C104 109.7(2) . . ?
O102 C104 C103 110.6(2) . . ?
O102 C105 C106 109.2(2) . . ?
N102 C106 C105 113.4(3) . . ?
N101 C107 C108 113.3(2) . . ?
O103 C108 C107 109.0(3) . . ?
O103 C109 C110 109.6(2) . . ?
O104 C110 C109 110.0(2) . . ?
O104 C111 C112 109.8(2) . . ?
N102 C112 C111 113.6(3) . . ?
N101 C113 C114 113.9(3) . . ?
O105 C114 C113 109.7(3) . . ?
O105 C115 C116 109.7(3) . . ?
O106 C116 C115 108.7(3) . . ?
O106 C117 C118 109.4(3) . . ?
N102 C118 C117 114.5(3) . . ?
N101 K101 N102 179.17(7) . . ?
O101 K101 N101 60.01(6) . . ?
O101 K101 N102 120.03(7) . . ?
O101 K101 O102 61.53(6) . . ?
O101 K101 O103 92.94(6) . . ?
O101 K101 O104 114.67(6) . . ?
O101 K101 O105 100.18(6) . . ?
O101 K101 O106 138.96(7) . . ?
O102 K101 N101 120.95(6) . . ?
O102 K101 N102 59.22(6) . . ?
O102 K101 O103 131.09(6) . . ?
O102 K101 O104 91.19(6) . . ?
O102 K101 O106 97.97(7) . . ?
O103 K101 N101 59.97(6) . . ?
O103 K101 N102 119.25(7) . . ?
O104 K101 N101 119.86(7) . . ?
O104 K101 N102 59.33(7) . . ?
O104 K101 O103 60.75(6) . . ?
O104 K101 O106 99.88(7) . . ?
O105 K101 N101 61.11(7) . . ?
O105 K101 N102 119.56(7) . . ?
O105 K101 O102 124.11(7) . . ?
O105 K101 O103 99.75(6) . . ?
O105 K101 O104 139.81(6) . . ?
O105 K101 O106 60.31(7) . . ?
O106 K101 N101 120.87(7) . . ?
O106 K101 N102 59.72(7) . . ?
O106 K101 O103 124.21(7) . . ?
C101 N101 C113 109.4(2) . . ?
C101 N101 K101 109.79(17) . . ?
C107 N101 C101 110.1(3) . . ?
C107 N101 C113 110.7(2) . . ?
C107 N101 K101 109.34(16) . . ?
C113 N101 K101 107.56(19) . . ?
C106 N102 K101 108.37(17) . . ?
C112 N102 C106 109.9(3) . . ?
C112 N102 C118 109.9(3) . . ?
C112 N102 K101 109.90(18) . . ?
C118 N102 C106 110.7(3) . . ?
C118 N102 K101 108.1(2) . . ?
C102 O101 K101 115.24(16) . . ?
C103 O101 C102 110.2(2) . . ?
C103 O101 K101 113.65(16) . . ?
C104 O102 C105 112.1(2) . . ?
C104 O102 K101 111.69(16) . . ?
C105 O102 K101 120.72(17) . . ?
C108 O103 C109 111.1(2) . . ?
C108 O103 K101 117.16(16) . . ?
C109 O103 K101 111.49(17) . . ?
C110 O104 K101 114.05(15) . . ?
C111 O104 C110 110.3(2) . . ?
C111 O104 K101 116.88(18) . . ?
C114 O105 K101 115.46(18) . . ?
C115 O105 C114 112.0(2) . . ?
C115 O105 K101 114.19(18) . . ?
C116 O106 K101 113.8(2) . . ?
C117 O106 C116 112.3(3) . . ?
C117 O106 K101 119.04(19) . . ?
N201 C201 C202 113.6(2) . . ?
O201 C202 C201 109.1(2) . . ?
O201 C203 C204 109.5(2) . . ?
O202 C204 C203 109.7(2) . . ?
O202 C205 C206 110.0(2) . . ?
N202 C206 C205 114.1(2) . . ?
N201 C207 C208 114.2(2) . . ?
O203 C208 C207 110.7(2) . . ?
O203 C209 C210 109.8(2) . . ?
O204 C210 C209 109.0(2) . . ?
O204 C211 C212 109.2(2) . . ?
N202 C212 C211 113.8(2) . . ?
N201 C213 C214 113.4(2) . . ?
O205 C214 C213 110.9(2) . . ?
O205 C215 C216 110.07(19) . . ?
O206 C216 C215 110.0(2) . . ?
O206 C217 C218 108.9(2) . . ?
N202 C218 C217 113.9(2) . . ?
N202 K201 N201 179.13(6) . . ?
O201 K201 N201 59.85(6) . . ?
O201 K201 N202 120.16(6) . . ?
O201 K201 O204 144.20(6) . . ?
O202 K201 N201 118.80(6) . . ?
O202 K201 N202 60.97(6) . . ?
O202 K201 O201 60.84(5) . . ?
O202 K201 O203 117.55(6) . . ?
O202 K201 O204 100.48(5) . . ?
O202 K201 O205 140.00(5) . . ?
O202 K201 O206 95.91(5) . . ?
O203 K201 N201 60.80(6) . . ?
O203 K201 N202 118.46(6) . . ?
O203 K201 O201 99.61(6) . . ?
O203 K201 O204 60.09(6) . . ?
O204 K201 N201 119.02(6) . . ?
O204 K201 N202 60.40(6) . . ?
O205 K201 N201 60.98(5) . . ?
O205 K201 N202 119.78(6) . . ?
O205 K201 O201 96.54(5) . . ?
O205 K201 O203 97.46(5) . . ?
O205 K201 O204 114.16(5) . . ?
O205 K201 O206 61.11(5) . . ?
O206 K201 N201 119.85(6) . . ?
O206 K201 N202 61.01(5) . . ?
O206 K201 O201 113.17(5) . . ?
O206 K201 O203 141.86(6) . . ?
O206 K201 O204 98.15(5) . . ?
C201 N201 C207 109.8(2) . . ?
C201 N201 C213 110.1(2) . . ?
C201 N201 K201 110.34(14) . . ?
C207 N201 C213 110.1(2) . . ?
C207 N201 K201 108.25(15) . . ?
C213 N201 K201 108.34(14) . . ?
C206 N202 K201 108.34(14) . . ?
C212 N202 C206 110.3(2) . . ?
C212 N202 C218 109.4(2) . . ?
C212 N202 K201 110.00(15) . . ?
C218 N202 C206 109.9(2) . . ?
C218 N202 K201 108.88(14) . . ?
C202 O201 C203 110.50(19) . . ?
C202 O201 K201 118.77(15) . . ?
C203 O201 K201 113.17(14) . . ?
C204 O202 K201 113.05(13) . . ?
C205 O202 C204 110.81(19) . . ?
C205 O202 K201 119.00(14) . . ?
C208 O203 K201 118.29(16) . . ?
C209 O203 C208 111.1(2) . . ?
C209 O203 K201 113.87(16) . . ?
C210 O204 K201 112.82(17) . . ?
C211 O204 C210 110.4(2) . . ?
C211 O204 K201 115.98(15) . . ?
C214 O205 C215 110.24(18) . . ?
C214 O205 K201 117.84(14) . . ?
C215 O205 K201 112.43(13) . . ?
C216 O206 C217 110.06(18) . . ?
C216 O206 K201 113.58(13) . . ?
C217 O206 K201 116.67(14) . . ?
N301 C301 C302 122.4(2) . . ?
N301 C301 N302 129.4(2) . . ?
N302 C301 C302 108.1(2) . . ?
C305 C302 C301 106.8(2) . . ?
N303 C302 C301 129.3(2) . . ?
N303 C302 C305 124.0(2) . . ?
N303 C303 C304 123.4(3) . . ?
N304 C304 C303 124.0(3) . . ?
C302 C305 C306 106.9(2) . . ?
N304 C305 C302 122.9(2) . . ?
N304 C305 C306 130.1(2) . . ?
N302 C306 C305 108.1(2) . . ?
N305 C306 C305 123.1(2) . . ?
N305 C306 N302 128.8(2) . . ?
N305 C307 C308 122.8(2) . . ?
N305 C307 N306 128.1(2) . . ?
N306 C307 C308 109.1(2) . . ?
C311 C308 C307 106.5(2) . . ?
N307 C308 C307 130.1(2) . . ?
N307 C308 C311 123.3(2) . . ?
N307 C309 C310 123.1(2) . . ?
N308 C310 C309 123.8(2) . . ?
C308 C311 C312 106.3(2) . . ?
N308 C311 C308 123.5(2) . . ?
N308 C311 C312 130.1(2) . . ?
N306 C312 C311 108.9(2) . . ?
N309 C312 C311 122.9(2) . . ?
N309 C312 N306 128.2(2) . . ?
N309 C313 C314 122.5(2) . . ?
N309 C313 N310 129.2(2) . . ?
N310 C313 C314 108.2(2) . . ?
C317 C314 C313 106.4(2) . . ?
N311 C314 C313 129.9(2) . . ?
N311 C314 C317 123.7(2) . . ?
N311 C315 C316 123.7(3) . . ?
N312 C316 C315 123.5(3) . . ?
C314 C317 C318 107.4(2) . . ?
N312 C317 C314 123.3(2) . . ?
N312 C317 C318 129.2(2) . . ?
N310 C318 C317 107.6(2) . . ?
N313 C318 C317 123.3(2) . . ?
N313 C318 N310 129.1(2) . . ?
N313 C319 C320 124.3(2) . . ?
N313 C319 N314 127.4(2) . . ?
N314 C319 C320 108.4(2) . . ?
C323 C320 C319 106.7(2) . . ?
N315 C320 C319 130.3(2) . . ?
N315 C320 C323 123.0(2) . . ?
N315 C321 C322 123.9(2) . . ?
N316 C322 C321 123.6(3) . . ?
C320 C323 C324 106.7(2) . . ?
N316 C323 C320 123.8(2) . . ?
N316 C323 C324 129.5(2) . . ?
N301 C324 C323 122.3(2) . . ?
N301 C324 N314 128.6(2) . . ?
N314 C324 C323 109.0(2) . . ?
C324 N301 C301 122.3(2) . . ?
C301 N302 C306 110.1(2) . . ?
C303 N303 C302 112.7(2) . . ?
C304 N304 C305 113.0(2) . . ?
C306 N305 C307 122.4(2) . . ?
C312 N306 C307 109.2(2) . . ?
C309 N307 C308 113.5(2) . . ?
C311 N308 C310 112.9(2) . . ?
C312 N309 C313 122.4(2) . . ?
C313 N310 C318 110.4(2) . . ?
C314 N311 C315 112.8(2) . . ?
C316 N312 C317 113.0(2) . . ?
C319 N313 C318 122.9(2) . . ?
C324 N314 C319 109.2(2) . . ?
C320 N315 C321 112.6(2) . . ?
C322 N316 C323 113.0(2) . . ?
N401 C401 C412 109.5(2) . 2_576 ?
N402 C401 C412 121.4(2) . 2_576 ?
N402 C401 N401 129.2(2) . . ?
N402 C402 C403 122.8(2) . . ?
N402 C402 N403 129.6(2) . . ?
N403 C402 C403 107.5(2) . . ?
C406 C403 C402 107.1(2) . . ?
N404 C403 C402 128.5(2) . . ?
N404 C403 C406 124.3(2) . . ?
N404 C404 C405 122.8(3) . . ?
N405 C405 C404 124.3(2) . . ?
C403 C406 C407 106.9(2) . . ?
N405 C406 C403 122.9(2) . . ?
N405 C406 C407 130.2(2) . . ?
N403 C407 C406 107.5(2) . . ?
N406 C407 C406 124.8(2) . . ?
N406 C407 N403 127.7(2) . . ?
N401 C408 C409 109.5(2) 2_576 . ?
N406 C408 C409 122.4(2) . . ?
N406 C408 N401 128.0(2) . 2_576 ?
C412 C409 C408 106.1(2) . . ?
N407 C409 C408 130.7(3) . . ?
N407 C409 C412 123.2(2) . . ?
N407 C410 C411 124.0(3) . . ?
N408 C411 C410 123.8(3) . . ?
C409 C412 C401 106.3(2) . 2_576 ?
N408 C412 C401 129.1(3) . 2_576 ?
N408 C412 C409 124.5(2) . . ?
C401 N401 C408 108.6(2) . 2_576 ?
C402 N402 C401 123.0(2) . . ?
C402 N403 C407 110.9(2) . . ?
C404 N404 C403 113.0(2) . . ?
C405 N405 C406 112.7(2) . . ?
C407 N406 C408 122.0(2) . . ?
C409 N407 C410 112.3(3) . . ?
C412 N408 C411 112.2(3) . . ?
N501 C501 C512 109.9(2) . 2_757 ?
N502 C501 C512 122.5(2) . 2_757 ?
N502 C501 N501 127.6(2) . . ?
N502 C502 C503 123.2(2) . . ?
N502 C502 N503 128.8(2) . . ?
N503 C502 C503 108.0(2) . . ?
C506 C503 C502 106.5(2) . . ?
N504 C503 C502 129.7(2) . . ?
N504 C503 C506 123.8(2) . . ?
N504 C504 C505 123.7(2) . . ?
N505 C505 C504 123.3(2) . . ?
C503 C506 C507 107.3(2) . . ?
N505 C506 C503 123.3(2) . . ?
N505 C506 C507 129.4(2) . . ?
N503 C507 C506 107.9(2) . . ?
N506 C507 C506 122.7(2) . . ?
N506 C507 N503 129.4(2) . . ?
N501 C508 C509 109.4(2) 2_757 . ?
N506 C508 C509 122.1(2) . . ?
N506 C508 N501 128.4(2) . 2_757 ?
C512 C509 C508 106.5(2) . . ?
N507 C509 C508 129.7(2) . . ?
N507 C509 C512 123.8(2) . . ?
N507 C510 C511 123.5(2) . . ?
N508 C511 C510 123.8(2) . . ?
C509 C512 C501 105.8(2) . 2_757 ?
N508 C512 C501 130.5(2) . 2_757 ?
N508 C512 C509 123.6(2) . . ?
C508 N501 C501 108.3(2) 2_757 . ?
C502 N502 C501 122.1(2) . . ?
C507 N503 C502 110.3(2) . . ?
C504 N504 C503 112.7(2) . . ?
C505 N505 C506 113.1(2) . . ?
C507 N506 C508 122.4(2) . . ?
C510 N507 C509 112.9(2) . . ?
C512 N508 C511 112.5(2) . . ?
C86 C81 C82 120.0 . . ?
C86 C81 Cl81 117.8(2) . . ?
C82 C81 Cl81 122.0(2) . . ?
C81 C86 C85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C84 C83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C81 C82 Cl82 118.7(2) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 Cl82 121.3(2) . . ?
C82A C81A Cl 129.4(9) . . ?
C86A C81A C82A 124.5(10) . . ?
C86A C81A Cl 105.7(8) . . ?
C81A C82A C83A 118.3(9) . . ?
C81A C82A Cl1 110.0(9) . . ?
C83A C82A Cl1 131.6(8) . . ?
C84A C83A C82A 106.7(9) . . ?
C83A C84A C85A 130.3(11) . . ?
C86A C85A C84A 115.4(10) . . ?
C85A C86A C81A 121.4(11) . . ?

_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 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.919
####################################################################### 
# 
# 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_1312_int1
_database_code_depnum_ccdc_archive 'CCDC 1952193'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 Cl2, 2(C18 H36 K N2 O6), 2(C12 H5 N8)'
_chemical_formula_sum            'C66 H86 Cl2 K2 N20 O12'
_chemical_formula_weight         1500.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         C68H66N18Cl2K1V2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8535(3)
_cell_length_b                   15.7516(7)
_cell_length_c                   24.2437(11)
_cell_angle_alpha                102.290(4)
_cell_angle_beta                 99.291(3)
_cell_angle_gamma                95.730(3)
_cell_volume                     3593.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6167
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      25.6610
_cell_measurement_theta_min      1.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0125
0 1 0 0.0265
0 0 1 0.0312
0 0 -1 0.0312
-5 1 2 0.2280
5 -1 -2 0.2651

_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
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
-0.0001 -0.9997 -0.0000 -0.0007 0.0427 0.0184
0.0001 0.9997 0.0000 0.0007 -0.0427 -0.0184
0.0001 0.0001 0.9993 -0.0295 -0.0072 -0.0024
-0.0001 -0.0001 -0.9993 0.0295 0.0072 0.0024
-4.9972 0.9987 1.9983 0.0079 -0.1509 0.3266
4.9972 -0.9987 -1.9983 -0.0079 0.1509 -0.3266

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.1320
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34558
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.667
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  40.00   1.00   96.00    --   11.89 -99.00-120.00   39
  2  ω   -102.00 -66.00   1.00   96.00    --  -12.20-178.00   0.00   36
  3  ω      9.00  61.00   1.00   96.00    --  -12.20  37.00  90.00   52
  4  ω     -3.00  36.00   1.00   96.00    --  -12.20-124.00 154.00   39
  5  ω    -13.00  28.00   1.00   96.00    --  -12.20 -99.00-150.00   41
  6  ω    -88.00  23.00   1.00   96.00    --  -12.20 -19.00 -60.00  111
  7  ω    -38.00  -9.00   1.00   96.00    --  -12.20  37.00   0.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0132411000
_diffrn_orient_matrix_UB_12      0.0007385000
_diffrn_orient_matrix_UB_13      -0.0295218000
_diffrn_orient_matrix_UB_21      0.0187627000
_diffrn_orient_matrix_UB_22      -0.0427353000
_diffrn_orient_matrix_UB_23      -0.0072258000
_diffrn_orient_matrix_UB_31      -0.0699867000
_diffrn_orient_matrix_UB_32      -0.0184138000
_diffrn_orient_matrix_UB_33      -0.0023812000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8843
_reflns_number_total             16824
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+5.6375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C109(H10Q,H10R),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,
 H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R),
 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)
2.b Aromatic/amide H refined with riding coordinates:
 C53(H53), C54(H54), C55(H55), C56(H56), C304(H304), C305(H305), C310(H310),
 C311(H311), N301(H301), C404(H404), C405(H405), C410(H410), C411(H411),
 N401(H401)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C51 C 0.7957(4) 0.1209(3) 0.76946(17) 0.0339(10) Uani 1 1 d . . . . .
C52 C 0.9401(4) 0.1351(3) 0.78052(16) 0.0307(9) Uani 1 1 d . . . . .
C53 C 1.0107(4) 0.2192(3) 0.80284(16) 0.0357(11) Uani 1 1 d . . . . .
H53 H 1.107291 0.228467 0.810743 0.043 Uiso 1 1 calc R . . . .
C54 C 0.9370(5) 0.2890(3) 0.81328(18) 0.0411(11) Uani 1 1 d . . . . .
H54 H 0.984159 0.345639 0.827484 0.049 Uiso 1 1 calc R . . . .
C55 C 0.7933(5) 0.2753(3) 0.80272(19) 0.0450(11) Uani 1 1 d . . . . .
H55 H 0.744143 0.322560 0.810204 0.054 Uiso 1 1 calc R . . . .
C56 C 0.7228(5) 0.1915(3) 0.78110(19) 0.0454(12) Uani 1 1 d . . . . .
H56 H 0.626296 0.182292 0.774329 0.055 Uiso 1 1 calc R . . . .
Cl51 Cl 0.70480(12) 0.01671(8) 0.74152(6) 0.0563(3) Uani 1 1 d . . . . .
Cl52 Cl 1.03400(11) 0.04858(7) 0.76552(5) 0.0435(3) Uani 1 1 d . . . . .
C101 C 0.5061(4) 0.2679(3) 0.21261(18) 0.0439(12) Uani 1 1 d . . . . .
H10A H 0.463431 0.219247 0.225484 0.053 Uiso 1 1 calc R . . . .
H10B H 0.583169 0.298697 0.242705 0.053 Uiso 1 1 calc R . . . .
C102 C 0.5611(4) 0.2323(3) 0.15913(17) 0.0417(11) Uani 1 1 d . . . . .
H10C H 0.598278 0.280323 0.144242 0.050 Uiso 1 1 calc R . . . .
H10D H 0.635348 0.198505 0.168093 0.050 Uiso 1 1 calc R . . . .
C103 C 0.5033(4) 0.1390(3) 0.06748(16) 0.0282(9) Uani 1 1 d . . . . .
H10E H 0.571126 0.101618 0.077613 0.034 Uiso 1 1 calc R . . . .
H10F H 0.548847 0.184513 0.052654 0.034 Uiso 1 1 calc R . . . .
C104 C 0.3864(4) 0.0862(2) 0.02259(16) 0.0253(8) Uani 1 1 d . . . . .
H10G H 0.422601 0.054236 -0.009391 0.030 Uiso 1 1 calc R . . . .
H10H H 0.336211 0.043838 0.038453 0.030 Uiso 1 1 calc R . . . .
C105 C 0.1968(4) 0.0951(3) -0.04665(15) 0.0277(9) Uani 1 1 d . . . . .
H10I H 0.144481 0.046008 -0.037636 0.033 Uiso 1 1 calc R . . . .
H10J H 0.245169 0.072184 -0.077200 0.033 Uiso 1 1 calc R . . . .
C106 C 0.0993(4) 0.1547(3) -0.06635(16) 0.0321(10) Uani 1 1 d . . . . .
H10K H 0.152618 0.203306 -0.075538 0.039 Uiso 1 1 calc R . . . .
H10L H 0.036469 0.122638 -0.101249 0.039 Uiso 1 1 calc R . . . .
C107 C 0.4748(4) 0.4147(3) 0.2037(2) 0.0469(13) Uani 1 1 d . . . . .
H10M H 0.548379 0.406518 0.181690 0.056 Uiso 1 1 calc R . . . .
H10N H 0.517765 0.444343 0.242856 0.056 Uiso 1 1 calc R . . . .
C108 C 0.3823(5) 0.4729(3) 0.1793(2) 0.0450(12) Uani 1 1 d . . . . .
H10O H 0.307388 0.481216 0.200521 0.054 Uiso 1 1 calc R . . . .
H10P H 0.435039 0.529959 0.183091 0.054 Uiso 1 1 calc R . . . .
C109 C 0.2513(5) 0.4941(3) 0.0948(2) 0.0452(12) Uani 1 1 d . . . . .
H10Q H 0.310639 0.549217 0.099870 0.054 Uiso 1 1 calc R . . . .
H10R H 0.172371 0.505977 0.113109 0.054 Uiso 1 1 calc R . . . .
C110 C 0.2028(5) 0.4540(3) 0.03285(19) 0.0422(12) Uani 1 1 d . . . . .
H11A H 0.162964 0.496527 0.013859 0.051 Uiso 1 1 calc R . . . .
H11B H 0.280705 0.436256 0.015506 0.051 Uiso 1 1 calc R . . . .
C111 C 0.0434(4) 0.3442(3) -0.03351(17) 0.0367(10) Uani 1 1 d . . . . .
H11C H 0.116861 0.331569 -0.054966 0.044 Uiso 1 1 calc R . . . .
H11D H -0.006922 0.386465 -0.048958 0.044 Uiso 1 1 calc R . . . .
C112 C -0.0533(4) 0.2616(3) -0.03954(18) 0.0349(10) Uani 1 1 d . . . . .
H11E H -0.122280 0.274485 -0.015733 0.042 Uiso 1 1 calc R . . . .
H11F H -0.101594 0.242051 -0.079146 0.042 Uiso 1 1 calc R . . . .
C113 C 0.3184(4) 0.3359(3) 0.24860(17) 0.0328(10) Uani 1 1 d . . . . .
H11G H 0.263624 0.383108 0.245635 0.039 Uiso 1 1 calc R . . . .
H11H H 0.379093 0.351821 0.286008 0.039 Uiso 1 1 calc R . . . .
C114 C 0.2220(4) 0.2533(3) 0.24487(16) 0.0311(9) Uani 1 1 d . . . . .
H11I H 0.275762 0.206899 0.251428 0.037 Uiso 1 1 calc R . . . .
H11J H 0.165406 0.263854 0.274214 0.037 Uiso 1 1 calc R . . . .
C115 C 0.0497(4) 0.1456(2) 0.18258(16) 0.0279(9) Uani 1 1 d . . . . .
H11K H 0.018517 0.142665 0.218177 0.033 Uiso 1 1 calc R . . . .
H11L H 0.102511 0.097526 0.172944 0.033 Uiso 1 1 calc R . . . .
C116 C -0.0728(4) 0.1377(2) 0.13560(16) 0.0285(9) Uani 1 1 d . . . . .
H11M H -0.136535 0.085378 0.133275 0.034 Uiso 1 1 calc R . . . .
H11N H -0.121459 0.188125 0.143860 0.034 Uiso 1 1 calc R . . . .
C117 C -0.1378(3) 0.1402(2) 0.03801(16) 0.0256(9) Uani 1 1 d . . . . .
H11O H -0.162878 0.198957 0.045798 0.031 Uiso 1 1 calc R . . . .
H11P H -0.218932 0.098931 0.036714 0.031 Uiso 1 1 calc R . . . .
C118 C -0.0891(4) 0.1206(2) -0.01857(16) 0.0290(9) Uani 1 1 d . . . . .
H11Q H -0.051279 0.065586 -0.023023 0.035 Uiso 1 1 calc R . . . .
H11R H -0.168081 0.113778 -0.049552 0.035 Uiso 1 1 calc R . . . .
K101 K 0.20761(8) 0.25801(5) 0.08892(3) 0.02309(19) Uani 1 1 d . . . . .
N101 N 0.4042(3) 0.3276(2) 0.20391(14) 0.0315(8) Uani 1 1 d . . . . .
N102 N 0.0169(3) 0.1900(2) -0.02322(13) 0.0266(7) Uani 1 1 d . . . . .
O101 O 0.4515(2) 0.17795(16) 0.11719(10) 0.0275(6) Uani 1 1 d . . . . .
O102 O 0.2950(2) 0.14206(16) 0.00298(10) 0.0247(6) Uani 1 1 d . . . . .
O103 O 0.3265(3) 0.43533(18) 0.12066(12) 0.0386(7) Uani 1 1 d . . . . .
O104 O 0.1017(3) 0.37984(17) 0.02566(12) 0.0354(7) Uani 1 1 d . . . . .
O105 O 0.1353(2) 0.22742(16) 0.18967(10) 0.0244(6) Uani 1 1 d . . . . .
O106 O -0.0273(2) 0.13273(16) 0.08223(10) 0.0241(6) Uani 1 1 d . . . . .
C201 C 0.1057(4) 0.3353(3) 0.66986(18) 0.0356(10) Uani 1 1 d . . . . .
H20A H 0.088444 0.345980 0.708850 0.043 Uiso 1 1 calc R . . . .
H20B H 0.020389 0.339240 0.644838 0.043 Uiso 1 1 calc R . . . .
C202 C 0.2159(4) 0.4063(3) 0.66642(18) 0.0384(11) Uani 1 1 d . . . . .
H20C H 0.186702 0.463382 0.678298 0.046 Uiso 1 1 calc R . . . .
H20D H 0.301696 0.404452 0.691865 0.046 Uiso 1 1 calc R . . . .
C203 C 0.3221(4) 0.4659(2) 0.59968(18) 0.0351(10) Uani 1 1 d . . . . .
H20E H 0.418522 0.466028 0.616363 0.042 Uiso 1 1 calc R . . . .
H20F H 0.293176 0.520576 0.617538 0.042 Uiso 1 1 calc R . . . .
C204 C 0.3062(4) 0.4569(3) 0.53657(18) 0.0345(10) Uani 1 1 d . . . . .
H20G H 0.208587 0.450882 0.519625 0.041 Uiso 1 1 calc R . . . .
H20H H 0.353265 0.509000 0.528890 0.041 Uiso 1 1 calc R . . . .
C205 C 0.3475(4) 0.3701(3) 0.45054(17) 0.0338(10) Uani 1 1 d . . . . .
H20I H 0.395368 0.420928 0.441600 0.041 Uiso 1 1 calc R . . . .
H20J H 0.249798 0.364274 0.433726 0.041 Uiso 1 1 calc R . . . .
C206 C 0.4071(4) 0.2888(2) 0.42613(17) 0.0314(9) Uani 1 1 d . . . . .
H20K H 0.415337 0.288104 0.386717 0.038 Uiso 1 1 calc R . . . .
H20L H 0.499637 0.291217 0.447893 0.038 Uiso 1 1 calc R . . . .
C207 C 0.2523(4) 0.2309(3) 0.69781(16) 0.0300(9) Uani 1 1 d . . . . .
H20M H 0.216296 0.228396 0.732456 0.036 Uiso 1 1 calc R . . . .
H20N H 0.325760 0.280383 0.707265 0.036 Uiso 1 1 calc R . . . .
C208 C 0.3128(4) 0.1474(3) 0.67832(16) 0.0291(9) Uani 1 1 d . . . . .
H20O H 0.383276 0.139569 0.709017 0.035 Uiso 1 1 calc R . . . .
H20P H 0.240473 0.097333 0.668568 0.035 Uiso 1 1 calc R . . . .
C209 C 0.4354(4) 0.0789(2) 0.60939(16) 0.0268(9) Uani 1 1 d . . . . .
H20Q H 0.364644 0.028408 0.592934 0.032 Uiso 1 1 calc R . . . .
H20R H 0.496892 0.065982 0.641128 0.032 Uiso 1 1 calc R . . . .
C210 C 0.5164(4) 0.0971(2) 0.56461(16) 0.0248(8) Uani 1 1 d . . . . .
H21A H 0.583679 0.149344 0.580703 0.030 Uiso 1 1 calc R . . . .
H21B H 0.566412 0.048311 0.552952 0.030 Uiso 1 1 calc R . . . .
C211 C 0.5039(3) 0.1341(2) 0.47524(15) 0.0245(9) Uani 1 1 d . . . . .
H21C H 0.568871 0.092918 0.466837 0.029 Uiso 1 1 calc R . . . .
H21D H 0.556373 0.192031 0.491307 0.029 Uiso 1 1 calc R . . . .
C212 C 0.4054(4) 0.1344(2) 0.42088(16) 0.0255(9) Uani 1 1 d . . . . .
H21E H 0.458404 0.138334 0.390878 0.031 Uiso 1 1 calc R . . . .
H21F H 0.343515 0.079229 0.408727 0.031 Uiso 1 1 calc R . . . .
C213 C 0.0151(3) 0.1822(3) 0.64836(15) 0.0277(9) Uani 1 1 d . . . . .
H21G H -0.031802 0.202009 0.680013 0.033 Uiso 1 1 calc R . . . .
H21H H 0.043513 0.125971 0.651531 0.033 Uiso 1 1 calc R . . . .
C214 C -0.0857(4) 0.1699(3) 0.59287(16) 0.0292(9) Uani 1 1 d . . . . .
H21I H -0.167829 0.130524 0.593014 0.035 Uiso 1 1 calc R . . . .
H21J H -0.113906 0.225828 0.588854 0.035 Uiso 1 1 calc R . . . .
C215 C -0.1243(4) 0.1102(3) 0.49347(15) 0.0271(9) Uani 1 1 d . . . . .
H21K H -0.166421 0.161095 0.486883 0.033 Uiso 1 1 calc R . . . .
H21L H -0.196837 0.066027 0.496574 0.033 Uiso 1 1 calc R . . . .
C216 C -0.0561(4) 0.0749(2) 0.44435(16) 0.0277(9) Uani 1 1 d . . . . .
H21M H -0.010401 0.025533 0.451655 0.033 Uiso 1 1 calc R . . . .
H21N H -0.125281 0.054655 0.409367 0.033 Uiso 1 1 calc R . . . .
C217 C 0.0917(4) 0.1158(3) 0.38543(16) 0.0315(10) Uani 1 1 d . . . . .
H21O H 0.014915 0.105073 0.353139 0.038 Uiso 1 1 calc R . . . .
H21P H 0.131667 0.061861 0.384871 0.038 Uiso 1 1 calc R . . . .
C218 C 0.1996(4) 0.1870(3) 0.38051(16) 0.0299(9) Uani 1 1 d . . . . .
H21Q H 0.229771 0.169615 0.344098 0.036 Uiso 1 1 calc R . . . .
H21R H 0.157480 0.240078 0.380265 0.036 Uiso 1 1 calc R . . . .
K201 K 0.23408(8) 0.22757(5) 0.54014(3) 0.02389(19) Uani 1 1 d . . . . .
N201 N 0.1398(3) 0.2455(2) 0.65392(13) 0.0253(7) Uani 1 1 d . . . . .
N202 N 0.3222(3) 0.2067(2) 0.42731(13) 0.0247(7) Uani 1 1 d . . . . .
O201 O 0.2373(3) 0.39321(16) 0.60907(11) 0.0321(6) Uani 1 1 d . . . . .
O202 O 0.3641(2) 0.38135(17) 0.51142(11) 0.0307(6) Uani 1 1 d . . . . .
O203 O 0.3725(2) 0.15370(16) 0.62937(10) 0.0257(6) Uani 1 1 d . . . . .
O204 O 0.4254(2) 0.10922(16) 0.51598(10) 0.0249(6) Uani 1 1 d . . . . .
O205 O -0.0228(2) 0.13423(16) 0.54575(10) 0.0244(6) Uani 1 1 d . . . . .
O206 O 0.0432(2) 0.14232(16) 0.43772(10) 0.0262(6) Uani 1 1 d . . . . .
C301 C 1.1097(3) 0.4981(2) 0.38877(15) 0.0190(8) Uani 1 1 d . . . . .
C302 C 0.9518(3) 0.3738(2) 0.38247(15) 0.0200(8) Uani 1 1 d . . . . .
C303 C 0.8758(3) 0.2918(2) 0.35138(15) 0.0202(8) Uani 1 1 d . . . . .
C304 C 0.7861(4) 0.1689(2) 0.28383(16) 0.0262(9) Uani 1 1 d . . . . .
H304 H 0.778333 0.132983 0.247327 0.031 Uiso 1 1 calc R . . . .
C305 C 0.7072(4) 0.1402(2) 0.32100(16) 0.0260(9) Uani 1 1 d . . . . .
H305 H 0.649193 0.086866 0.307626 0.031 Uiso 1 1 calc R . . . .
C306 C 0.7956(3) 0.2619(2) 0.38941(15) 0.0205(8) Uani 1 1 d . . . . .
C307 C 0.8296(3) 0.3272(2) 0.44183(15) 0.0200(8) Uani 1 1 d . . . . .
C308 C 0.8004(3) 0.3783(2) 0.53752(15) 0.0198(8) Uani 1 1 d . . . . .
C309 C 0.7331(3) 0.3736(2) 0.58663(15) 0.0191(8) Uani 1 1 d . . . . .
C310 C 0.5977(4) 0.3254(2) 0.64210(16) 0.0272(9) Uani 1 1 d . . . . .
H310 H 0.530769 0.284496 0.648498 0.033 Uiso 1 1 calc R . . . .
C311 C 0.6521(4) 0.3983(2) 0.68605(16) 0.0268(9) Uani 1 1 d . . . . .
H311 H 0.619546 0.403576 0.720392 0.032 Uiso 1 1 calc R . . . .
C312 C 0.7873(3) 0.4470(2) 0.63087(15) 0.0192(8) Uani 1 1 d . . . . .
N301 N 1.1055(3) 0.54509(18) 0.44426(12) 0.0210(7) Uani 1 1 d . . . . .
H301 H 1.050111 0.528159 0.465035 0.025 Uiso 1 1 calc R . . . .
N302 N 1.0431(3) 0.42308(19) 0.35989(12) 0.0209(7) Uani 1 1 d . . . . .
N303 N 0.9238(3) 0.39437(18) 0.43716(12) 0.0195(6) Uani 1 1 d . . . . .
N304 N 0.8722(3) 0.24466(19) 0.29729(13) 0.0244(7) Uani 1 1 d . . . . .
N305 N 0.7103(3) 0.18487(19) 0.37462(13) 0.0255(7) Uani 1 1 d . . . . .
N306 N 0.7703(3) 0.32082(19) 0.48897(12) 0.0219(7) Uani 1 1 d . . . . .
N307 N 0.6363(3) 0.31069(19) 0.59081(13) 0.0256(7) Uani 1 1 d . . . . .
N308 N 0.7490(3) 0.46180(19) 0.68217(13) 0.0249(7) Uani 1 1 d . . . . .
C401 C 0.6862(3) 0.3959(2) 1.06263(15) 0.0172(7) Uani 1 1 d . . . . .
C402 C 0.5629(3) 0.3145(2) 0.97236(15) 0.0188(8) Uani 1 1 d . . . . .
C403 C 0.5291(3) 0.2346(2) 0.92963(15) 0.0181(8) Uani 1 1 d . . . . .
C404 C 0.5163(4) 0.0956(2) 0.87974(16) 0.0257(9) Uani 1 1 d . . . . .
H404 H 0.542818 0.039925 0.875283 0.031 Uiso 1 1 calc R . . . .
C405 C 0.4187(4) 0.1119(2) 0.83556(16) 0.0266(9) Uani 1 1 d . . . . .
H405 H 0.383495 0.065919 0.803767 0.032 Uiso 1 1 calc R . . . .
C406 C 0.4309(3) 0.2511(2) 0.88443(15) 0.0198(8) Uani 1 1 d . . . . .
C407 C 0.4105(3) 0.3401(2) 0.90201(15) 0.0186(8) Uani 1 1 d . . . . .
C408 C 0.3037(3) 0.4608(2) 0.88497(15) 0.0193(8) Uani 1 1 d . . . . .
C409 C 0.2094(3) 0.5062(2) 0.85195(15) 0.0188(8) Uani 1 1 d . . . . .
C410 C 0.0599(4) 0.5338(2) 0.78043(17) 0.0289(9) Uani 1 1 d . . . . .
H410 H 0.003496 0.516695 0.744197 0.035 Uiso 1 1 calc R . . . .
C411 C 0.0654(4) 0.6193(3) 0.81138(17) 0.0304(9) Uani 1 1 d . . . . .
H411 H 0.013207 0.656543 0.794823 0.036 Uiso 1 1 calc R . . . .
C412 C 0.2152(3) 0.5917(2) 0.88354(15) 0.0189(8) Uani 1 1 d . . . . .
N401 N 0.6360(3) 0.47587(18) 1.06501(12) 0.0180(6) Uani 1 1 d . . . . .
H401 H 0.574281 0.485339 1.038449 0.022 Uiso 1 1 calc R . . . .
N402 N 0.6562(3) 0.32392(18) 1.02301(12) 0.0197(7) Uani 1 1 d . . . . .
N403 N 0.4909(3) 0.37735(18) 0.95529(12) 0.0196(7) Uani 1 1 d . . . . .
N404 N 0.5729(3) 0.15575(19) 0.92776(13) 0.0234(7) Uani 1 1 d . . . . .
N405 N 0.3733(3) 0.18887(19) 0.83621(13) 0.0244(7) Uani 1 1 d . . . . .
N406 N 0.3213(3) 0.37963(19) 0.86891(12) 0.0217(7) Uani 1 1 d . . . . .
N407 N 0.1312(3) 0.47410(19) 0.79960(13) 0.0256(7) Uani 1 1 d . . . . .
N408 N 0.1429(3) 0.6508(2) 0.86436(13) 0.0266(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C51 C52 1.391(5) . ?
C51 C56 1.386(6) . ?
C51 Cl51 1.730(4) . ?
C52 C53 1.385(5) . ?
C52 Cl52 1.731(4) . ?
C53 C54 1.379(6) . ?
C54 C55 1.385(6) . ?
C55 C56 1.380(6) . ?
C101 C102 1.506(5) . ?
C101 N101 1.465(5) . ?
C102 O101 1.422(4) . ?
C103 C104 1.491(5) . ?
C103 O101 1.427(4) . ?
C104 O102 1.418(4) . ?
C105 C106 1.502(5) . ?
C105 O102 1.426(4) . ?
C106 N102 1.475(4) . ?
C107 C108 1.499(6) . ?
C107 N101 1.476(5) . ?
C108 O103 1.413(5) . ?
C109 C110 1.480(6) . ?
C109 O103 1.425(5) . ?
C110 O104 1.419(4) . ?
C111 C112 1.499(5) . ?
C111 O104 1.425(5) . ?
C112 N102 1.472(5) . ?
C113 C114 1.509(5) . ?
C113 N101 1.471(4) . ?
C114 O105 1.420(4) . ?
C115 C116 1.495(5) . ?
C115 O105 1.430(4) . ?
C116 O106 1.426(4) . ?
C117 C118 1.506(5) . ?
C117 O106 1.432(4) . ?
C118 N102 1.470(4) . ?
K101 N101 3.043(3) . ?
K101 N102 2.963(3) . ?
K101 O101 2.877(3) . ?
K101 O102 2.773(2) . ?
K101 O103 2.812(3) . ?
K101 O104 2.874(3) . ?
K101 O105 2.775(2) . ?
K101 O106 2.848(2) . ?
C201 C202 1.505(5) . ?
C201 N201 1.472(5) . ?
C202 O201 1.415(4) . ?
C203 C204 1.487(5) . ?
C203 O201 1.429(4) . ?
C204 O202 1.432(4) . ?
C205 C206 1.509(5) . ?
C205 O202 1.429(4) . ?
C206 N202 1.477(4) . ?
C207 C208 1.513(5) . ?
C207 N201 1.479(5) . ?
C208 O203 1.424(4) . ?
C209 C210 1.505(5) . ?
C209 O203 1.417(4) . ?
C210 O204 1.421(4) . ?
C211 C212 1.506(5) . ?
C211 O204 1.442(4) . ?
C212 N202 1.465(4) . ?
C213 C214 1.501(5) . ?
C213 N201 1.473(4) . ?
C214 O205 1.424(4) . ?
C215 C216 1.493(5) . ?
C215 O205 1.436(4) . ?
C216 O206 1.424(4) . ?
C217 C218 1.504(5) . ?
C217 O206 1.421(4) . ?
C218 N202 1.475(4) . ?
K201 N201 3.016(3) . ?
K201 N202 2.964(3) . ?
K201 O201 2.777(3) . ?
K201 O202 2.895(3) . ?
K201 O203 2.886(3) . ?
K201 O204 2.822(3) . ?
K201 O205 2.835(2) . ?
K201 O206 2.841(3) . ?
C301 C312 1.470(4) 2_766 ?
C301 N301 1.400(4) . ?
C301 N302 1.289(4) . ?
C302 C303 1.417(5) . ?
C302 N302 1.383(4) . ?
C302 N303 1.375(4) . ?
C303 C306 1.429(4) . ?
C303 N304 1.356(4) . ?
C304 C305 1.397(5) . ?
C304 N304 1.340(4) . ?
C305 N305 1.334(4) . ?
C306 C307 1.422(5) . ?
C306 N305 1.350(4) . ?
C307 N303 1.373(4) . ?
C307 N306 1.382(4) . ?
C308 C309 1.465(4) . ?
C308 N301 1.389(4) 2_766 ?
C308 N306 1.293(4) . ?
C309 C312 1.392(5) . ?
C309 N307 1.337(4) . ?
C310 C311 1.383(5) . ?
C310 N307 1.339(4) . ?
C311 N308 1.341(4) . ?
C312 N308 1.338(4) . ?
C401 C412 1.460(5) 2_667 ?
C401 N401 1.392(4) . ?
C401 N402 1.293(4) . ?
C402 C403 1.421(5) . ?
C402 N402 1.380(4) . ?
C402 N403 1.369(4) . ?
C403 C406 1.426(5) . ?
C403 N404 1.350(4) . ?
C404 C405 1.404(5) . ?
C404 N404 1.334(4) . ?
C405 N405 1.331(4) . ?
C406 C407 1.420(5) . ?
C406 N405 1.355(4) . ?
C407 N403 1.376(4) . ?
C407 N406 1.379(4) . ?
C408 C409 1.466(5) . ?
C408 N401 1.397(4) 2_667 ?
C408 N406 1.292(4) . ?
C409 C412 1.392(5) . ?
C409 N407 1.339(4) . ?
C410 C411 1.386(5) . ?
C410 N407 1.343(5) . ?
C411 N408 1.347(5) . ?
C412 N408 1.341(4) . ?

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
C52 C51 Cl51 121.3(3) . . ?
C56 C51 C52 119.5(4) . . ?
C56 C51 Cl51 119.2(3) . . ?
C51 C52 Cl52 120.6(3) . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 Cl52 119.1(3) . . ?
C54 C53 C52 119.6(4) . . ?
C53 C54 C55 120.4(4) . . ?
C56 C55 C54 120.0(4) . . ?
C55 C56 C51 120.1(4) . . ?
N101 C101 C102 113.0(4) . . ?
O101 C102 C101 109.2(3) . . ?
O101 C103 C104 109.6(3) . . ?
O102 C104 C103 109.9(3) . . ?
O102 C105 C106 110.0(3) . . ?
N102 C106 C105 113.3(3) . . ?
N101 C107 C108 114.8(3) . . ?
O103 C108 C107 110.4(4) . . ?
O103 C109 C110 109.1(3) . . ?
O104 C110 C109 109.6(3) . . ?
O104 C111 C112 109.4(3) . . ?
N102 C112 C111 113.7(3) . . ?
N101 C113 C114 113.8(3) . . ?
O105 C114 C113 109.6(3) . . ?
O105 C115 C116 109.2(3) . . ?
O106 C116 C115 109.6(3) . . ?
O106 C117 C118 108.4(3) . . ?
N102 C118 C117 112.6(3) . . ?
N102 K101 N101 179.82(9) . . ?
O101 K101 N101 59.40(8) . . ?
O101 K101 N102 120.43(8) . . ?
O102 K101 N101 118.69(8) . . ?
O102 K101 N102 61.13(8) . . ?
O102 K101 O101 60.64(7) . . ?
O102 K101 O103 119.99(7) . . ?
O102 K101 O104 100.46(8) . . ?
O102 K101 O105 128.15(8) . . ?
O102 K101 O106 89.99(7) . . ?
O103 K101 N101 60.56(9) . . ?
O103 K101 N102 119.46(9) . . ?
O103 K101 O101 99.48(8) . . ?
O103 K101 O104 60.00(9) . . ?
O103 K101 O106 147.24(8) . . ?
O104 K101 N101 119.31(9) . . ?
O104 K101 N102 60.76(8) . . ?
O104 K101 O101 142.43(7) . . ?
O105 K101 N101 59.03(7) . . ?
O105 K101 N102 121.09(8) . . ?
O105 K101 O101 86.74(7) . . ?
O105 K101 O103 103.28(8) . . ?
O105 K101 O104 126.65(7) . . ?
O105 K101 O106 60.79(7) . . ?
O106 K101 N101 118.72(8) . . ?
O106 K101 N102 61.37(7) . . ?
O106 K101 O101 107.33(7) . . ?
O106 K101 O104 104.59(8) . . ?
C101 N101 C107 110.3(3) . . ?
C101 N101 C113 111.0(3) . . ?
C101 N101 K101 110.6(2) . . ?
C107 N101 K101 107.8(2) . . ?
C113 N101 C107 110.2(3) . . ?
C113 N101 K101 107.0(2) . . ?
C106 N102 K101 108.3(2) . . ?
C112 N102 C106 110.6(3) . . ?
C112 N102 K101 109.3(2) . . ?
C118 N102 C106 110.2(3) . . ?
C118 N102 C112 108.4(3) . . ?
C118 N102 K101 109.9(2) . . ?
C102 O101 C103 110.1(3) . . ?
C102 O101 K101 115.7(2) . . ?
C103 O101 K101 112.4(2) . . ?
C104 O102 C105 110.6(3) . . ?
C104 O102 K101 115.0(2) . . ?
C105 O102 K101 119.66(19) . . ?
C108 O103 C109 111.3(3) . . ?
C108 O103 K101 118.4(2) . . ?
C109 O103 K101 116.1(2) . . ?
C110 O104 C111 111.2(3) . . ?
C110 O104 K101 110.8(2) . . ?
C111 O104 K101 116.0(2) . . ?
C114 O105 C115 111.5(3) . . ?
C114 O105 K101 125.29(19) . . ?
C115 O105 K101 114.35(19) . . ?
C116 O106 C117 111.3(3) . . ?
C116 O106 K101 113.56(19) . . ?
C117 O106 K101 110.08(18) . . ?
N201 C201 C202 114.9(3) . . ?
O201 C202 C201 108.8(3) . . ?
O201 C203 C204 107.8(3) . . ?
O202 C204 C203 109.8(3) . . ?
O202 C205 C206 108.7(3) . . ?
N202 C206 C205 113.3(3) . . ?
N201 C207 C208 113.0(3) . . ?
O203 C208 C207 108.7(3) . . ?
O203 C209 C210 108.8(3) . . ?
O204 C210 C209 110.3(3) . . ?
O204 C211 C212 109.1(3) . . ?
N202 C212 C211 113.4(3) . . ?
N201 C213 C214 113.8(3) . . ?
O205 C214 C213 110.0(3) . . ?
O205 C215 C216 109.5(3) . . ?
O206 C216 C215 109.1(3) . . ?
O206 C217 C218 109.1(3) . . ?
N202 C218 C217 113.7(3) . . ?
N202 K201 N201 178.80(8) . . ?
O201 K201 N201 60.20(8) . . ?
O201 K201 N202 120.77(8) . . ?
O201 K201 O202 59.84(7) . . ?
O201 K201 O203 96.41(8) . . ?
O201 K201 O204 137.57(8) . . ?
O201 K201 O205 103.93(7) . . ?
O201 K201 O206 127.86(8) . . ?
O202 K201 N201 119.45(8) . . ?
O202 K201 N202 61.63(8) . . ?
O203 K201 N201 58.91(8) . . ?
O203 K201 N202 121.21(8) . . ?
O203 K201 O202 121.30(7) . . ?
O204 K201 N201 117.39(8) . . ?
O204 K201 N202 62.49(8) . . ?
O204 K201 O202 100.94(7) . . ?
O204 K201 O203 59.54(7) . . ?
O204 K201 O205 109.83(7) . . ?
O204 K201 O206 91.86(7) . . ?
O205 K201 N201 60.22(7) . . ?
O205 K201 N202 118.62(8) . . ?
O205 K201 O202 144.71(8) . . ?
O205 K201 O203 89.83(7) . . ?
O205 K201 O206 59.66(7) . . ?
O206 K201 N201 118.96(7) . . ?
O206 K201 N202 59.95(7) . . ?
O206 K201 O202 103.52(7) . . ?
O206 K201 O203 129.37(7) . . ?
C201 N201 C207 110.5(3) . . ?
C201 N201 C213 109.3(3) . . ?
C201 N201 K201 106.7(2) . . ?
C207 N201 K201 109.99(19) . . ?
C213 N201 C207 109.9(3) . . ?
C213 N201 K201 110.4(2) . . ?
C206 N202 K201 108.9(2) . . ?
C212 N202 C206 109.8(3) . . ?
C212 N202 C218 110.0(3) . . ?
C212 N202 K201 108.1(2) . . ?
C218 N202 C206 109.8(3) . . ?
C218 N202 K201 110.21(19) . . ?
C202 O201 C203 112.5(3) . . ?
C202 O201 K201 122.6(2) . . ?
C203 O201 K201 118.7(2) . . ?
C204 O202 K201 109.5(2) . . ?
C205 O202 C204 110.9(3) . . ?
C205 O202 K201 110.9(2) . . ?
C208 O203 K201 120.9(2) . . ?
C209 O203 C208 112.2(3) . . ?
C209 O203 K201 114.8(2) . . ?
C210 O204 C211 110.3(2) . . ?
C210 O204 K201 115.54(19) . . ?
C211 O204 K201 110.2(2) . . ?
C214 O205 C215 110.2(3) . . ?
C214 O205 K201 116.01(19) . . ?
C215 O205 K201 116.11(18) . . ?
C216 O206 K201 114.5(2) . . ?
C217 O206 C216 110.3(3) . . ?
C217 O206 K201 119.99(19) . . ?
N301 C301 C312 104.4(3) . 2_766 ?
N302 C301 C312 125.6(3) . 2_766 ?
N302 C301 N301 130.0(3) . . ?
N302 C302 C303 123.2(3) . . ?
N303 C302 C303 110.4(3) . . ?
N303 C302 N302 126.4(3) . . ?
C302 C303 C306 106.1(3) . . ?
N304 C303 C302 131.5(3) . . ?
N304 C303 C306 122.4(3) . . ?
N304 C304 C305 124.3(3) . . ?
N305 C305 C304 123.7(3) . . ?
C307 C306 C303 105.9(3) . . ?
N305 C306 C303 123.0(3) . . ?
N305 C306 C307 131.0(3) . . ?
N303 C307 C306 110.3(3) . . ?
N303 C307 N306 127.3(3) . . ?
N306 C307 C306 122.4(3) . . ?
N301 C308 C309 104.8(3) 2_766 . ?
N306 C308 C309 124.0(3) . . ?
N306 C308 N301 131.2(3) . 2_766 ?
C312 C309 C308 108.7(3) . . ?
N307 C309 C308 127.8(3) . . ?
N307 C309 C312 123.5(3) . . ?
N307 C310 C311 123.4(3) . . ?
N308 C311 C310 124.0(3) . . ?
C309 C312 C301 108.6(3) . 2_766 ?
N308 C312 C301 127.7(3) . 2_766 ?
N308 C312 C309 123.7(3) . . ?
C308 N301 C301 113.4(3) 2_766 . ?
C301 N302 C302 122.0(3) . . ?
C307 N303 C302 107.2(3) . . ?
C304 N304 C303 113.1(3) . . ?
C305 N305 C306 113.5(3) . . ?
C308 N306 C307 124.0(3) . . ?
C309 N307 C310 113.0(3) . . ?
C312 N308 C311 112.5(3) . . ?
N401 C401 C412 105.1(3) . 2_667 ?
N402 C401 C412 124.8(3) . 2_667 ?
N402 C401 N401 130.1(3) . . ?
N402 C402 C403 122.8(3) . . ?
N403 C402 C403 110.1(3) . . ?
N403 C402 N402 127.0(3) . . ?
C402 C403 C406 106.1(3) . . ?
N404 C403 C402 131.2(3) . . ?
N404 C403 C406 122.7(3) . . ?
N404 C404 C405 123.6(3) . . ?
N405 C405 C404 124.3(3) . . ?
C407 C406 C403 106.2(3) . . ?
N405 C406 C403 122.9(3) . . ?
N405 C406 C407 130.9(3) . . ?
N403 C407 C406 109.9(3) . . ?
N403 C407 N406 127.3(3) . . ?
N406 C407 C406 122.8(3) . . ?
N401 C408 C409 104.6(3) 2_667 . ?
N406 C408 C409 125.1(3) . . ?
N406 C408 N401 130.4(3) . 2_667 ?
C412 C409 C408 108.7(3) . . ?
N407 C409 C408 127.5(3) . . ?
N407 C409 C412 123.8(3) . . ?
N407 C410 C411 124.0(4) . . ?
N408 C411 C410 123.0(4) . . ?
C409 C412 C401 108.6(3) . 2_667 ?
N408 C412 C401 128.2(3) . 2_667 ?
N408 C412 C409 123.2(3) . . ?
C401 N401 C408 113.1(3) . 2_667 ?
C401 N402 C402 123.4(3) . . ?
C402 N403 C407 107.7(3) . . ?
C404 N404 C403 113.6(3) . . ?
C405 N405 C406 113.0(3) . . ?
C408 N406 C407 122.6(3) . . ?
C409 N407 C410 112.7(3) . . ?
C412 N408 C411 113.3(3) . . ?

_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 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_1323_int1
_database_code_depnum_ccdc_archive 'CCDC 1952194'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C12 H5 N8), 2(C18 H36 K N2 O6), C14 H10 Cr2 O4, 3(C6 H4 Cl2)'
_chemical_formula_sum            'C92 H104 Cl6 Fe2 K2 N20 O16'
_chemical_formula_weight         2148.55
_chemical_melting_point          ?
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2775(3)
_cell_length_b                   18.5439(5)
_cell_length_c                   23.0154(5)
_cell_angle_alpha                108.314(2)
_cell_angle_beta                 94.677(2)
_cell_angle_gamma                110.394(2)
_cell_volume                     4925.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21371
_cell_measurement_temperature    115(6)
_cell_measurement_theta_max      29.2590
_cell_measurement_theta_min      1.7570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1033
0 1 0 0.1033
-2 0 5 0.2200
2 3 -5 0.1075
3 -2 5 0.1915
-1 0 0 0.1885
2 -2 -5 0.1831

_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.207
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
0.0003 -1.0000 -0.0001 0.0390 0.0199 0.0019
-0.0003 1.0000 0.0001 -0.0390 -0.0199 -0.0019
-1.9997 0.0007 4.9982 0.0395 -0.0957 -0.1489
1.9989 2.9995 -4.9980 -0.1565 0.0359 0.1432
2.9995 -1.9988 4.9986 0.0543 -0.2088 0.0951
-0.9997 -0.0001 -0.0001 0.0126 0.0306 -0.0480
2.0003 -2.0008 -4.9983 0.0386 0.1355 0.1528

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.719
_diffrn_reflns_theta_min         1.651
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  54.00   1.00   36.00    --   12.05 -99.00 150.00   26
  2  ω    -54.00  -2.00   1.00   36.00    --  -12.36  99.00 -31.00   52
  3  ω    -23.00  24.00   1.00   36.00    --  -12.36 -99.00-138.00   47
  4  ω    -37.00  69.00   1.00   36.00    --  -12.36  19.00-180.00  106
  5  ω    -39.00  59.00   1.00   36.00    --  -12.36  37.00  90.00   98
  6  ω     18.00  57.00   1.00   36.00    --  -12.36  57.00 150.00   39
  7  ω    -98.00 -59.00   1.00   36.00    --  -12.36-178.00  90.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0126429000
_diffrn_orient_matrix_UB_12      -0.0390283000
_diffrn_orient_matrix_UB_13      0.0028410000
_diffrn_orient_matrix_UB_21      -0.0306000000
_diffrn_orient_matrix_UB_22      -0.0199319000
_diffrn_orient_matrix_UB_23      -0.0313832000
_diffrn_orient_matrix_UB_31      0.0480526000
_diffrn_orient_matrix_UB_32      -0.0019001000
_diffrn_orient_matrix_UB_33      -0.0105720000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18062
_reflns_number_total             23542
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         23542
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+3.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          
;
The structure contains strongly disordered solvent: six molecules of
dichlorobenzene were squeezed by standard Olex2 routine.
;
_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, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.003
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(C49B)=Sof(H49B)=Sof(C48B)=Sof(H48B)=Sof(C47B)=Sof(H47B)=Sof(C46B)=
 Sof(H46B)=Sof(C50B)=Sof(H50B)=1-FVAR(1)
 Sof(C49A)=Sof(H49A)=Sof(C48A)=Sof(H48A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=
 Sof(H46A)=Sof(C50A)=Sof(H50A)=FVAR(1)
 Sof(C45B)=Sof(H45B)=Sof(C41B)=Sof(H41B)=Sof(C42B)=Sof(H42B)=Sof(C43B)=
 Sof(H43B)=Sof(C44B)=Sof(H44B)=1-FVAR(2)
 Sof(C43A)=Sof(H43A)=Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C45A)=
 Sof(H45A)=Sof(C44A)=Sof(H44A)=FVAR(2)
 Sof(H21K)=Sof(H21L)=Sof(H21O)=Sof(H21P)=Sof(C25B)=Sof(H25C)=Sof(H25D)=
 Sof(O25B)=1-FVAR(3)
 Sof(H21I)=Sof(H21J)=Sof(H21M)=Sof(H21N)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(O25A)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C105(H10I,
 H10J), C106(H10K,H10L), C107(H10M,H10N), C108(H10O,H10P), C109(H10Q,H10R),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,
 H11J), C115(H11K,H11L), C116(H11M,H11N), C117(H11O,H11P), C118(H11Q,H11R),
 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(H21K,
 H21L), C214(H21I,H21J), C216(H21O,H21P), C216(H21M,H21N), C217(H21Q,H21R),
 C218(H21S,H21T), C25A(H25A,H25B), C25B(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3AA(H3AA), C409(H409), C410(H410), N405(H405), C303(H303),
 C304(H304), C309(H309), C310(H310), N305(H305), C43A(H43A), C42A(H42A),
 C41A(H41A), C45A(H45A), C44A(H44A), C49A(H49A), C48A(H48A), C47A(H47A),
 C46A(H46A), C50A(H50A), C45B(H45B), C41B(H41B), C42B(H42B), C43B(H43B),
 C44B(H44B), C49B(H49B), C48B(H48B), C47B(H47B), C46B(H46B), C50B(H50B)
5.c Fitted pentagon refined as free rotating group:
 C43A(C42A,C41A,C45A,C44A), C49A(C48A,C47A,C46A,C50A), C45B(C41B,C42B,C43B,
 C44B), C49B(C48B,C47B,C46B,C50B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C 0.00544(15) -0.16598(12) -0.01815(9) 0.0196(4) Uani 1 1 d . U . . .
C1AA C 0.07855(15) -0.20610(12) -0.01525(9) 0.0208(4) Uani 1 1 d . U . . .
C2AA C 0.15039(17) -0.30054(13) -0.01990(10) 0.0262(4) Uani 1 1 d . U . . .
H2AA H 0.143224 -0.354547 -0.027307 0.031 Uiso 1 1 calc R . . . .
C3AA C 0.25684(18) -0.23774(14) -0.00114(11) 0.0299(5) Uani 1 1 d . U . . .
H3AA H 0.316308 -0.252707 0.002662 0.036 Uiso 1 1 calc R . . . .
C405 C 0.18668(16) -0.14246(13) 0.00417(10) 0.0230(4) Uani 1 1 d . U . . .
C406 C 0.17291(15) -0.06746(12) 0.01234(10) 0.0219(4) Uani 1 1 d . U . . .
C407 C 0.24848(15) 0.07552(12) 0.03822(9) 0.0213(4) Uani 1 1 d . U . . .
C408 C 0.33830(16) 0.15744(13) 0.05897(10) 0.0240(4) Uani 1 1 d . U . . .
C409 C 0.50686(17) 0.25774(14) 0.09022(12) 0.0357(5) Uani 1 1 d . U . . .
H409 H 0.582895 0.276283 0.101729 0.043 Uiso 1 1 calc R . . . .
C410 C 0.46234(17) 0.31521(14) 0.08911(12) 0.0359(5) Uani 1 1 d . U . . .
H410 H 0.510283 0.370041 0.099931 0.043 Uiso 1 1 calc R . . . .
C411 C 0.29380(15) 0.21547(12) 0.05845(10) 0.0230(4) Uani 1 1 d . U . . .
C412 C 0.17404(15) 0.17228(12) 0.03841(9) 0.0202(4) Uani 1 1 d . U . . .
N401 N 0.06353(12) -0.08275(10) -0.00176(8) 0.0199(3) Uani 1 1 d . U . . .
N402 N 0.05936(14) -0.28652(11) -0.02759(8) 0.0241(3) Uani 1 1 d . U . . .
N403 N 0.27758(14) -0.15821(11) 0.01151(9) 0.0294(4) Uani 1 1 d . U . . .
N404 N 0.26030(13) 0.00831(10) 0.03265(8) 0.0230(3) Uani 1 1 d . U . . .
N405 N 0.15295(12) 0.08934(10) 0.02577(8) 0.0197(3) Uani 1 1 d . U . . .
H405 H 0.088122 0.050557 0.011780 0.024 Uiso 1 1 calc R . . . .
N406 N 0.44622(14) 0.17736(12) 0.07564(9) 0.0318(4) Uani 1 1 d . U . . .
N407 N 0.35458(14) 0.29592(11) 0.07337(9) 0.0306(4) Uani 1 1 d . U . . .
N408 N 0.10687(13) 0.20810(10) 0.03560(8) 0.0214(3) Uani 1 1 d . U . . .
C101 C 0.55349(17) -0.14253(15) 0.13973(12) 0.0340(5) Uani 1 1 d . U . . .
H10A H 0.518250 -0.122818 0.173005 0.041 Uiso 1 1 calc R . . . .
H10B H 0.511971 -0.201612 0.118701 0.041 Uiso 1 1 calc R . . . .
C102 C 0.54914(18) -0.10072(15) 0.09338(11) 0.0343(5) Uani 1 1 d . U . . .
H10C H 0.588742 -0.116796 0.061419 0.041 Uiso 1 1 calc R . . . .
H10D H 0.473319 -0.117760 0.073038 0.041 Uiso 1 1 calc R . . . .
C103 C 0.58403(17) 0.02780(16) 0.08394(11) 0.0344(5) Uani 1 1 d . U . . .
H10E H 0.506373 0.012441 0.068693 0.041 Uiso 1 1 calc R . . . .
H10F H 0.616023 0.011318 0.048170 0.041 Uiso 1 1 calc R . . . .
C104 C 0.63911(18) 0.11879(16) 0.11794(12) 0.0379(5) Uani 1 1 d . U . . .
H10G H 0.626781 0.147001 0.090748 0.046 Uiso 1 1 calc R . . . .
H10H H 0.608274 0.135081 0.154261 0.046 Uiso 1 1 calc R . . . .
C105 C 0.81267(19) 0.22909(15) 0.15878(12) 0.0353(5) Uani 1 1 d . U . . .
H10I H 0.787443 0.255544 0.194696 0.042 Uiso 1 1 calc R . . . .
H10J H 0.798214 0.248754 0.125898 0.042 Uiso 1 1 calc R . . . .
C106 C 0.93449(19) 0.25168(15) 0.17682(11) 0.0353(5) Uani 1 1 d . U . . .
H10K H 0.958661 0.224988 0.140511 0.042 Uiso 1 1 calc R . . . .
H10L H 0.972838 0.310965 0.188696 0.042 Uiso 1 1 calc R . . . .
C107 C 0.70647(19) -0.18130(15) 0.12260(12) 0.0372(5) Uani 1 1 d . U . . .
H10M H 0.687866 -0.179443 0.081596 0.045 Uiso 1 1 calc R . . . .
H10N H 0.668329 -0.237798 0.119798 0.045 Uiso 1 1 calc R . . . .
C108 C 0.82812(19) -0.15845(15) 0.13881(12) 0.0365(5) Uani 1 1 d . U . . .
H10O H 0.847724 -0.162569 0.178828 0.044 Uiso 1 1 calc R . . . .
H10P H 0.848688 -0.196249 0.107180 0.044 Uiso 1 1 calc R . . . .
C109 C 1.00137(18) -0.05371(16) 0.15287(11) 0.0344(5) Uani 1 1 d . U . . .
H10Q H 1.018262 -0.096377 0.123732 0.041 Uiso 1 1 calc R . . . .
H10R H 1.028676 -0.048088 0.195136 0.041 Uiso 1 1 calc R . . . .
C110 C 1.05471(19) 0.02572(16) 0.14421(11) 0.0359(5) Uani 1 1 d . U . . .
H11A H 1.131898 0.037086 0.144711 0.043 Uiso 1 1 calc R . . . .
H11B H 1.020528 0.021801 0.103823 0.043 Uiso 1 1 calc R . . . .
C111 C 1.09583(18) 0.16785(16) 0.18409(12) 0.0369(5) Uani 1 1 d . U . . .
H11C H 1.063439 0.163172 0.143046 0.044 Uiso 1 1 calc R . . . .
H11D H 1.173700 0.180593 0.186320 0.044 Uiso 1 1 calc R . . . .
C112 C 1.08060(18) 0.23561(15) 0.23371(12) 0.0380(5) Uani 1 1 d . U . . .
H11E H 1.106792 0.235953 0.274427 0.046 Uiso 1 1 calc R . . . .
H11F H 1.125558 0.288196 0.231458 0.046 Uiso 1 1 calc R . . . .
C113 C 0.66937(19) -0.14335(15) 0.22645(11) 0.0357(5) Uani 1 1 d . U . . .
H11G H 0.741250 -0.142370 0.239673 0.043 Uiso 1 1 calc R . . . .
H11H H 0.615332 -0.198413 0.218436 0.043 Uiso 1 1 calc R . . . .
C114 C 0.64728(18) -0.08266(15) 0.27901(12) 0.0355(5) Uani 1 1 d . U . . .
H11I H 0.575182 -0.083339 0.266811 0.043 Uiso 1 1 calc R . . . .
H11J H 0.648241 -0.097862 0.315645 0.043 Uiso 1 1 calc R . . . .
C115 C 0.7028(2) 0.06037(16) 0.33586(11) 0.0362(5) Uani 1 1 d . U . . .
H11K H 0.677495 0.043364 0.369671 0.043 Uiso 1 1 calc R . . . .
H11L H 0.644347 0.068418 0.314043 0.043 Uiso 1 1 calc R . . . .
C116 C 0.8031(2) 0.13918(16) 0.36175(11) 0.0363(5) Uani 1 1 d . U . . .
H11M H 0.787579 0.180843 0.392929 0.044 Uiso 1 1 calc R . . . .
H11N H 0.862266 0.130245 0.381962 0.044 Uiso 1 1 calc R . . . .
C117 C 0.9360(2) 0.23977(15) 0.33608(11) 0.0382(5) Uani 1 1 d . U . . .
H11O H 0.997330 0.224989 0.344641 0.046 Uiso 1 1 calc R . . . .
H11P H 0.931966 0.278148 0.374855 0.046 Uiso 1 1 calc R . . . .
C118 C 0.9532(2) 0.28002(15) 0.28774(11) 0.0400(5) Uani 1 1 d . U . . .
H11Q H 0.891058 0.294078 0.279536 0.048 Uiso 1 1 calc R . . . .
H11R H 1.018500 0.331093 0.304944 0.048 Uiso 1 1 calc R . . . .
K101 K 0.81159(3) 0.04863(3) 0.19501(2) 0.02421(10) Uani 1 1 d . U . . .
N101 N 0.66622(14) -0.12767(11) 0.16763(9) 0.0291(4) Uani 1 1 d . U . . .
N102 N 0.96562(15) 0.22807(12) 0.22858(9) 0.0319(4) Uani 1 1 d . U . . .
O101 O 0.59732(11) -0.01369(10) 0.12535(7) 0.0297(3) Uani 1 1 d . U . . .
O102 O 0.75447(12) 0.14185(10) 0.13742(8) 0.0319(3) Uani 1 1 d . U . . .
O103 O 0.88533(12) -0.07605(10) 0.14203(7) 0.0313(3) Uani 1 1 d . U . . .
O104 O 1.04480(12) 0.09183(10) 0.19281(7) 0.0310(3) Uani 1 1 d . U . . .
O105 O 0.72942(12) -0.00196(10) 0.29351(7) 0.0304(3) Uani 1 1 d . U . . .
O106 O 0.83621(13) 0.16750(10) 0.31265(7) 0.0353(3) Uani 1 1 d . U . . .
C201 C -0.0494(2) 0.73292(18) 0.24003(14) 0.0490(6) Uani 1 1 d . U . . .
H20A H -0.088513 0.675540 0.234832 0.059 Uiso 1 1 calc R . . . .
H20B H -0.072500 0.739303 0.201505 0.059 Uiso 1 1 calc R . . . .
C202 C -0.0817(2) 0.78658(19) 0.29271(14) 0.0506(6) Uani 1 1 d . U . . .
H20C H -0.161271 0.766844 0.285782 0.061 Uiso 1 1 calc R . . . .
H20D H -0.054598 0.783956 0.332100 0.061 Uiso 1 1 calc R . . . .
C203 C -0.0573(2) 0.92402(19) 0.34786(11) 0.0444(6) Uani 1 1 d . U . . .
H20E H -0.020844 0.924586 0.386364 0.053 Uiso 1 1 calc R . . . .
H20F H -0.135764 0.904328 0.346448 0.053 Uiso 1 1 calc R . . . .
C204 C -0.0167(2) 1.00868(19) 0.34698(11) 0.0434(6) Uani 1 1 d . U . . .
H20G H -0.046664 1.007281 0.306573 0.052 Uiso 1 1 calc R . . . .
H20H H -0.040740 1.043371 0.378950 0.052 Uiso 1 1 calc R . . . .
C205 C 0.1444(2) 1.12580(18) 0.36389(13) 0.0469(6) Uani 1 1 d . U . . .
H20I H 0.114711 1.157250 0.394581 0.056 Uiso 1 1 calc R . . . .
H20J H 0.123872 1.129842 0.323963 0.056 Uiso 1 1 calc R . . . .
C206 C 0.2679(2) 1.16067(19) 0.38396(13) 0.0502(6) Uani 1 1 d . U . . .
H20K H 0.296727 1.218773 0.389588 0.060 Uiso 1 1 calc R . . . .
H20L H 0.286890 1.157043 0.424252 0.060 Uiso 1 1 calc R . . . .
C207 C 0.1015(2) 0.72241(19) 0.29738(15) 0.0532(7) Uani 1 1 d . U . . .
H20M H 0.072832 0.662491 0.279732 0.064 Uiso 1 1 calc R . . . .
H20N H 0.067840 0.737976 0.332580 0.064 Uiso 1 1 calc R . . . .
C208 C 0.2228(3) 0.7550(2) 0.32091(16) 0.0596(8) Uani 1 1 d . U . . .
H20O H 0.238518 0.730667 0.350347 0.072 Uiso 1 1 calc R . . . .
H20P H 0.257841 0.740257 0.286219 0.072 Uiso 1 1 calc R . . . .
C209 C 0.3814(2) 0.8752(2) 0.37401(14) 0.0518(6) Uani 1 1 d . U . . .
H20Q H 0.417785 0.868066 0.339023 0.062 Uiso 1 1 calc R . . . .
H20R H 0.398228 0.845228 0.398494 0.062 Uiso 1 1 calc R . . . .
C210 C 0.4227(2) 0.9636(2) 0.41318(12) 0.0477(6) Uani 1 1 d . U . . .
H21A H 0.383291 0.971379 0.446779 0.057 Uiso 1 1 calc R . . . .
H21B H 0.500182 0.983755 0.431737 0.057 Uiso 1 1 calc R . . . .
C211 C 0.4425(2) 1.09364(19) 0.41208(13) 0.0497(6) Uani 1 1 d . U . . .
H21C H 0.517733 1.114640 0.434883 0.060 Uiso 1 1 calc R . . . .
H21D H 0.396478 1.100676 0.442290 0.060 Uiso 1 1 calc R . . . .
C212 C 0.4353(2) 1.14102(19) 0.37077(14) 0.0499(6) Uani 1 1 d . U . . .
H21E H 0.468063 1.199707 0.395837 0.060 Uiso 1 1 calc R . . . .
H21F H 0.477635 1.130563 0.339046 0.060 Uiso 1 1 calc R . . . .
C213 C 0.0977(2) 0.71520(19) 0.18998(13) 0.0524(6) Uani 1 1 d . U . . .
H21G H 0.046568 0.657888 0.169923 0.063 Uiso 1 1 calc R . . . .
H21H H 0.170663 0.715783 0.199005 0.063 Uiso 1 1 calc R . . . .
C214 C 0.0960(2) 0.75817(18) 0.14534(13) 0.0504(6) Uani 1 1 d . U . . .
H21K H 0.118853 0.730990 0.108637 0.061 Uiso 0.737(6) 1 calc R . P A 2
H21L H 0.020402 0.750102 0.131877 0.061 Uiso 0.737(6) 1 calc R . P A 2
H21I H 0.107041 0.730223 0.104563 0.061 Uiso 0.263(6) 1 calc R . P A 1
H21J H 0.031869 0.771413 0.141245 0.061 Uiso 0.263(6) 1 calc R . P A 1
C216 C 0.3268(2) 0.95141(18) 0.17155(12) 0.0400(5) Uani 1 1 d . U . . .
H21O H 0.406139 0.969933 0.178108 0.048 Uiso 0.737(6) 1 calc R . P A 2
H21P H 0.299518 0.952126 0.131413 0.048 Uiso 0.737(6) 1 calc R . P A 2
H21M H 0.390525 0.944557 0.188702 0.048 Uiso 0.263(6) 1 calc R . P A 1
H21N H 0.345851 0.975689 0.140229 0.048 Uiso 0.263(6) 1 calc R . P A 1
C217 C 0.3565(2) 1.08907(17) 0.23185(12) 0.0425(5) Uani 1 1 d . U . . .
H21Q H 0.344332 1.100394 0.194097 0.051 Uiso 1 1 calc R . . . .
H21R H 0.434706 1.103963 0.244803 0.051 Uiso 1 1 calc R . . . .
C218 C 0.3170(2) 1.13888(17) 0.28288(12) 0.0420(5) Uani 1 1 d . U . . .
H21S H 0.361512 1.197170 0.293724 0.050 Uiso 1 1 calc R . . . .
H21T H 0.241659 1.129215 0.267012 0.050 Uiso 1 1 calc R . . . .
K201 K 0.19494(4) 0.93671(3) 0.30044(2) 0.02978(11) Uani 1 1 d . U . . .
N201 N 0.06866(17) 0.75196(14) 0.24987(10) 0.0426(4) Uani 1 1 d . U . . .
N202 N 0.32191(16) 1.11907(13) 0.33981(9) 0.0386(4) Uani 1 1 d . U . . .
O201 O -0.03628(13) 0.86999(11) 0.29551(8) 0.0381(4) Uani 1 1 d . U . . .
O202 O 0.10066(13) 1.04220(12) 0.35834(7) 0.0383(4) Uani 1 1 d . U . . .
O203 O 0.26500(14) 0.84243(12) 0.35090(9) 0.0459(4) Uani 1 1 d . U . . .
O204 O 0.40741(13) 1.00931(12) 0.37522(8) 0.0421(4) Uani 1 1 d . U . . .
O206 O 0.29841(16) 1.00507(12) 0.22005(9) 0.0471(4) Uani 1 1 d . U . . .
C25A C 0.2236(10) 0.8604(7) 0.1385(5) 0.043(2) Uani 0.263(6) 1 d . U P A 1
H25A H 0.161654 0.866330 0.118094 0.051 Uiso 0.263(6) 1 calc R . P A 1
H25B H 0.245551 0.823522 0.106943 0.051 Uiso 0.263(6) 1 calc R . P A 1
O25A O 0.1925(6) 0.8267(5) 0.1855(4) 0.0383(13) Uani 0.263(6) 1 d . U P A 1
C25B C 0.2784(3) 0.8674(2) 0.17147(18) 0.0367(8) Uani 0.737(6) 1 d . U P A 2
H25C H 0.290705 0.828965 0.135916 0.044 Uiso 0.737(6) 1 calc R . P A 2
H25D H 0.311386 0.864895 0.209590 0.044 Uiso 0.737(6) 1 calc R . P A 2
O25B O 0.1638(2) 0.84701(16) 0.16757(12) 0.0346(6) Uani 0.737(6) 1 d . U P A 2
C301 C 0.98698(18) 1.16377(16) 0.52092(11) 0.0343(5) Uani 1 1 d . U . . .
C302 C 0.91111(19) 1.20227(17) 0.52166(11) 0.0385(5) Uani 1 1 d . U . . .
C303 C 0.8348(2) 1.2943(2) 0.52979(16) 0.0631(9) Uani 1 1 d . U . . .
H303 H 0.839492 1.348003 0.538662 0.076 Uiso 1 1 calc R . . . .
C304 C 0.7297(2) 1.22993(19) 0.51094(14) 0.0521(7) Uani 1 1 d . U . . .
H304 H 0.668983 1.243695 0.508182 0.063 Uiso 1 1 calc R . . . .
C305 C 0.80487(19) 1.13763(17) 0.50253(11) 0.0362(5) Uani 1 1 d . U . . .
C306 C 0.82120(18) 1.06266(16) 0.49094(10) 0.0328(5) Uani 1 1 d . U . . .
C307 C 0.75085(17) 0.91902(16) 0.46245(10) 0.0329(5) Uani 1 1 d . U . . .
C308 C 0.66390(19) 0.83574(17) 0.43952(12) 0.0403(5) Uani 1 1 d . U . . .
C309 C 0.4980(2) 0.7318(2) 0.40450(17) 0.0662(9) Uani 1 1 d . U . . .
H309 H 0.421975 0.711333 0.391328 0.079 Uiso 1 1 calc R . . . .
C310 C 0.5454(2) 0.6762(2) 0.40544(18) 0.0681(9) Uani 1 1 d . U . . .
H310 H 0.499557 0.620626 0.393230 0.082 Uiso 1 1 calc R . . . .
C311 C 0.71183(19) 0.78020(17) 0.43988(12) 0.0405(5) Uani 1 1 d . U . . .
C312 C 0.83077(18) 0.82587(16) 0.46066(11) 0.0349(5) Uani 1 1 d . U . . .
N301 N 0.93175(14) 1.08038(13) 0.50259(8) 0.0318(4) Uani 1 1 d . U . . .
N302 N 0.92799(18) 1.28261(15) 0.53568(12) 0.0532(6) Uani 1 1 d . U . . .
N303 N 0.71182(17) 1.15135(15) 0.49691(10) 0.0418(5) Uani 1 1 d . U . . .
N304 N 0.73632(15) 0.98651(14) 0.46939(9) 0.0349(4) Uani 1 1 d . U . . .
N305 N 0.84798(14) 0.90820(13) 0.47510(8) 0.0321(4) Uani 1 1 d . U . . .
H305 H 0.911647 0.948273 0.490214 0.039 Uiso 1 1 calc R . . . .
N306 N 0.55550(17) 0.81321(16) 0.42150(12) 0.0552(6) Uani 1 1 d . U . . .
N307 N 0.65350(19) 0.69837(16) 0.42297(13) 0.0572(6) Uani 1 1 d . U . . .
N308 N 0.90059(16) 0.79155(14) 0.46222(9) 0.0376(5) Uani 1 1 d . U . . .
C401 C 0.18965(18) 0.54421(14) 0.07576(11) 0.0292(4) Uani 1 1 d . U . . .
C402 C 0.38329(18) 0.51260(14) 0.09772(11) 0.0319(4) Uani 1 1 d . U . . .
C403 C 0.36513(19) 0.59603(14) 0.02863(11) 0.0327(5) Uani 1 1 d . U . . .
C404 C 0.34965(19) 0.63971(15) 0.17246(12) 0.0368(5) Uani 1 1 d . U . . .
Fe1 Fe 0.28060(2) 0.49916(2) 0.02796(2) 0.02673(8) Uani 1 1 d . U . . .
Fe2 Fe 0.27336(2) 0.53317(2) 0.14256(2) 0.02796(8) Uani 1 1 d . U . . .
O401 O 0.11758(14) 0.56549(12) 0.06799(8) 0.0417(4) Uani 1 1 d . U . . .
O402 O 0.46889(13) 0.50873(11) 0.10969(9) 0.0451(4) Uani 1 1 d . U . . .
O403 O 0.42221(15) 0.65734(11) 0.02609(9) 0.0475(5) Uani 1 1 d . U . . .
O404 O 0.39687(16) 0.71102(12) 0.19468(10) 0.0569(5) Uani 1 1 d . U . . .
C43A C 0.1369(3) 0.5001(4) 0.1858(3) 0.0372(13) Uani 0.600(11) 1 d . U P B 1
H43A H 0.078817 0.516905 0.184005 0.045 Uiso 0.600(11) 1 calc R . P B 1
C42A C 0.2365(5) 0.5423(2) 0.23198(18) 0.0454(14) Uani 0.600(11) 1 d G U P B 1
H42A H 0.255070 0.591644 0.265693 0.055 Uiso 0.600(11) 1 calc R . P B 1
C41A C 0.3028(3) 0.4961(3) 0.2176(2) 0.0424(12) Uani 0.600(11) 1 d G U P B 1
H41A H 0.372414 0.509733 0.240266 0.051 Uiso 0.600(11) 1 calc R . P B 1
C45A C 0.2442(4) 0.4252(2) 0.1626(2) 0.0356(12) Uani 0.600(11) 1 d G U P B 1
H45A H 0.268683 0.384369 0.142864 0.043 Uiso 0.600(11) 1 calc R . P B 1
C44A C 0.1417(3) 0.4277(3) 0.14293(15) 0.0322(12) Uani 0.600(11) 1 d G U P B 1
H44A H 0.087230 0.388802 0.108092 0.039 Uiso 0.600(11) 1 calc R . P B 1
C49A C 0.1963(4) 0.4470(2) -0.06681(18) 0.0399(10) Uani 0.753(15) 1 d . U P C 1
H49A H 0.176067 0.476376 -0.088380 0.048 Uiso 0.753(15) 1 calc R . P C 1
C48A C 0.1309(2) 0.4037(3) -0.0331(2) 0.0362(10) Uani 0.753(15) 1 d G U P C 1
H48A H 0.060414 0.399782 -0.028649 0.043 Uiso 0.753(15) 1 calc R . P C 1
C47A C 0.1922(5) 0.36758(17) -0.00723(15) 0.0352(11) Uani 0.753(15) 1 d G U P C
1
H47A H 0.168830 0.335780 0.017071 0.042 Uiso 0.753(15) 1 calc R . P C 1
C46A C 0.2954(4) 0.3885(3) -0.0250(2) 0.0363(10) Uani 0.753(15) 1 d G U P C 1
H46A H 0.351488 0.372817 -0.014404 0.044 Uiso 0.753(15) 1 calc R . P C 1
C50A C 0.2979(3) 0.4376(3) -0.06183(17) 0.0382(11) Uani 0.753(15) 1 d G U P C 1
H50A H 0.355961 0.459710 -0.079576 0.046 Uiso 0.753(15) 1 calc R . P C 1
C45B C 0.1836(8) 0.4066(3) 0.1393(2) 0.039(2) Uani 0.400(11) 1 d . U P B 2
H45B H 0.158251 0.357721 0.104513 0.046 Uiso 0.400(11) 1 calc R . P B 2
C41B C 0.2876(6) 0.4433(5) 0.1813(4) 0.045(2) Uani 0.400(11) 1 d G U P B 2
H41B H 0.342302 0.422599 0.178746 0.054 Uiso 0.400(11) 1 calc R . P B 2
C42B C 0.2934(5) 0.5171(5) 0.2278(3) 0.0454(18) Uani 0.400(11) 1 d G U P B 2
H42B H 0.352606 0.553205 0.261055 0.054 Uiso 0.400(11) 1 calc R . P B 2
C43B C 0.1930(7) 0.5260(4) 0.2146(3) 0.0365(17) Uani 0.400(11) 1 d G U P B 2
H43B H 0.174922 0.569045 0.237691 0.044 Uiso 0.400(11) 1 calc R . P B 2
C44B C 0.1252(3) 0.4578(6) 0.1599(3) 0.0353(18) Uani 0.400(11) 1 d G U P B 2
H44B H 0.054805 0.448230 0.140943 0.042 Uiso 0.400(11) 1 calc R . P B 2
C49B C 0.1691(12) 0.4413(9) -0.0571(6) 0.037(2) Uani 0.247(15) 1 d . U P C 2
H49B H 0.122985 0.463716 -0.070229 0.045 Uiso 0.247(15) 1 calc R . P C 2
C48B C 0.1438(9) 0.3874(9) -0.0232(6) 0.036(3) Uani 0.247(15) 1 d G U P C 2
H48B H 0.078205 0.368272 -0.010371 0.043 Uiso 0.247(15) 1 calc R . P C 2
C47B C 0.2362(16) 0.3678(5) -0.0125(5) 0.035(3) Uani 0.247(15) 1 d G U P C 2
H47B H 0.241805 0.333615 0.008593 0.042 Uiso 0.247(15) 1 calc R . P C 2
C46B C 0.3187(8) 0.4096(9) -0.0397(7) 0.039(3) Uani 0.247(15) 1 d G U P C 2
H46B H 0.387694 0.407639 -0.039546 0.047 Uiso 0.247(15) 1 calc R . P C 2
C50B C 0.2772(13) 0.4551(7) -0.0673(5) 0.040(3) Uani 0.247(15) 1 d G U P C 2
H50B H 0.314259 0.488046 -0.088261 0.048 Uiso 0.247(15) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA C1AA 1.423(3) . ?
C0AA N401 1.370(2) . ?
C0AA N408 1.374(2) 2 ?
C1AA C405 1.427(3) . ?
C1AA N402 1.352(3) . ?
C2AA C3AA 1.406(3) . ?
C2AA N402 1.331(3) . ?
C3AA N403 1.330(3) . ?
C405 C406 1.422(3) . ?
C405 N403 1.347(3) . ?
C406 N401 1.368(2) . ?
C406 N404 1.379(2) . ?
C407 C408 1.465(3) . ?
C407 N404 1.278(3) . ?
C407 N405 1.404(2) . ?
C408 C411 1.399(3) . ?
C408 N406 1.338(3) . ?
C409 C410 1.393(3) . ?
C409 N406 1.337(3) . ?
C410 N407 1.335(3) . ?
C411 C412 1.464(3) . ?
C411 N407 1.337(3) . ?
C412 N405 1.391(2) . ?
C412 N408 1.293(2) . ?
C101 C102 1.511(3) . ?
C101 N101 1.474(3) . ?
C102 O101 1.419(3) . ?
C103 C104 1.487(4) . ?
C103 O101 1.435(3) . ?
C104 O102 1.429(3) . ?
C105 C106 1.508(3) . ?
C105 O102 1.422(3) . ?
C106 N102 1.468(3) . ?
C107 C108 1.501(3) . ?
C107 N101 1.470(3) . ?
C108 O103 1.424(3) . ?
C109 C110 1.480(4) . ?
C109 O103 1.427(3) . ?
C110 O104 1.430(3) . ?
C111 C112 1.496(4) . ?
C111 O104 1.422(3) . ?
C112 N102 1.475(3) . ?
C113 C114 1.499(3) . ?
C113 N101 1.472(3) . ?
C114 O105 1.425(3) . ?
C115 C116 1.494(4) . ?
C115 O105 1.430(3) . ?
C116 O106 1.428(3) . ?
C117 C118 1.514(3) . ?
C117 O106 1.426(3) . ?
C118 N102 1.460(3) . ?
K101 N101 2.9865(19) . ?
K101 N102 3.0390(19) . ?
K101 O101 2.7929(14) . ?
K101 O102 2.7404(15) . ?
K101 O103 2.7915(16) . ?
K101 O104 2.9249(15) . ?
K101 O105 2.8699(15) . ?
K101 O106 2.8105(16) . ?
C201 C202 1.506(4) . ?
C201 N201 1.463(3) . ?
C202 O201 1.429(3) . ?
C203 C204 1.479(4) . ?
C203 O201 1.423(3) . ?
C204 O202 1.428(3) . ?
C205 C206 1.507(4) . ?
C205 O202 1.412(3) . ?
C206 N202 1.467(3) . ?
C207 C208 1.492(4) . ?
C207 N201 1.467(3) . ?
C208 O203 1.421(4) . ?
C209 C210 1.471(4) . ?
C209 O203 1.431(3) . ?
C210 O204 1.442(3) . ?
C211 C212 1.501(4) . ?
C211 O204 1.406(3) . ?
C212 N202 1.468(3) . ?
C213 C214 1.488(4) . ?
C213 N201 1.481(4) . ?
C214 O25A 1.430(8) . ?
C214 O25B 1.466(4) . ?
C216 O206 1.417(3) . ?
C216 C25A 1.647(12) . ?
C216 C25B 1.463(4) . ?
C217 C218 1.505(4) . ?
C217 O206 1.399(3) . ?
C218 N202 1.470(3) . ?
K201 N201 3.013(2) . ?
K201 N202 2.992(2) . ?
K201 O201 2.8595(16) . ?
K201 O202 2.7405(17) . ?
K201 O203 2.7393(18) . ?
K201 O204 2.7996(16) . ?
K201 O206 2.7554(17) . ?
K201 O25A 2.777(7) . ?
K201 O25B 2.900(2) . ?
C25A O25A 1.433(15) . ?
C25B O25B 1.421(4) . ?
C301 C302 1.422(3) . ?
C301 N301 1.362(3) . ?
C301 N308 1.381(3) 2_776 ?
C302 C305 1.417(3) . ?
C302 N302 1.352(4) . ?
C303 C304 1.405(4) . ?
C303 N302 1.332(4) . ?
C304 N303 1.317(4) . ?
C305 C306 1.427(4) . ?
C305 N303 1.349(3) . ?
C306 N301 1.371(3) . ?
C306 N304 1.367(3) . ?
C307 C308 1.464(4) . ?
C307 N304 1.295(3) . ?
C307 N305 1.394(3) . ?
C308 C311 1.388(4) . ?
C308 N306 1.339(3) . ?
C309 C310 1.387(5) . ?
C309 N306 1.339(4) . ?
C310 N307 1.335(4) . ?
C311 C312 1.459(3) . ?
C311 N307 1.347(4) . ?
C312 N305 1.385(3) . ?
C312 N308 1.298(3) . ?
C401 Fe1 1.926(2) . ?
C401 Fe2 1.928(2) . ?
C401 O401 1.176(3) . ?
C402 Fe1 1.911(2) . ?
C402 Fe2 1.931(2) . ?
C402 O402 1.180(3) . ?
C403 Fe1 1.750(2) . ?
C403 O403 1.148(3) . ?
C404 Fe2 1.744(2) . ?
C404 O404 1.161(3) . ?
Fe1 C49A 2.114(3) . ?
Fe1 C48A 2.141(3) . ?
Fe1 C46A 2.117(3) . ?
Fe1 C50A 2.099(3) . ?
Fe1 C49B 2.067(11) . ?
Fe1 C48B 2.116(11) . ?
Fe1 C47B 2.152(9) . ?
Fe1 C46B 2.127(9) . ?
Fe1 C50B 2.075(10) . ?
Fe2 C43A 2.134(3) . ?
Fe2 C42A 2.123(4) . ?
Fe2 C41A 2.106(4) . ?
Fe2 C45A 2.107(4) . ?
Fe2 C44A 2.124(3) . ?
Fe2 C41B 2.176(6) . ?
Fe2 C42B 2.085(7) . ?
Fe2 C43B 2.057(6) . ?
Fe2 C44B 2.133(5) . ?
C43A C42A 1.4200 . ?
C43A C44A 1.4200 . ?
C42A C41A 1.4200 . ?
C41A C45A 1.4200 . ?
C45A C44A 1.4200 . ?
C49A C48A 1.4200 . ?
C49A C50A 1.4200 . ?
C48A C47A 1.4200 . ?
C47A C46A 1.4200 . ?
C46A C50A 1.4200 . ?
C45B C41B 1.4200 . ?
C45B C44B 1.4200 . ?
C41B C42B 1.4200 . ?
C42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C49B C48B 1.4200 . ?
C49B C50B 1.4200 . ?
C48B C47B 1.4200 . ?
C47B C46B 1.4200 . ?
C46B C50B 1.4200 . ?

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
N401 C0AA C1AA 110.25(16) . . ?
N401 C0AA N408 127.14(17) . 2 ?
N408 C0AA C1AA 122.60(17) 2 . ?
C0AA C1AA C405 105.86(17) . . ?
N402 C1AA C0AA 131.35(18) . . ?
N402 C1AA C405 122.79(17) . . ?
N402 C2AA C3AA 123.27(19) . . ?
N403 C3AA C2AA 123.94(19) . . ?
C406 C405 C1AA 106.07(16) . . ?
N403 C405 C1AA 122.33(18) . . ?
N403 C405 C406 131.59(19) . . ?
N401 C406 C405 110.20(17) . . ?
N401 C406 N404 127.11(18) . . ?
N404 C406 C405 122.68(17) . . ?
N404 C407 C408 125.15(17) . . ?
N404 C407 N405 130.21(18) . . ?
N405 C407 C408 104.64(16) . . ?
C411 C408 C407 108.73(16) . . ?
N406 C408 C407 128.11(19) . . ?
N406 C408 C411 123.16(19) . . ?
N406 C409 C410 123.6(2) . . ?
N407 C410 C409 123.6(2) . . ?
C408 C411 C412 108.32(17) . . ?
N407 C411 C408 123.61(18) . . ?
N407 C411 C412 128.07(18) . . ?
N405 C412 C411 105.28(16) . . ?
N408 C412 C411 124.54(18) . . ?
N408 C412 N405 130.16(17) . . ?
C406 N401 C0AA 107.61(16) . . ?
C2AA N402 C1AA 113.78(17) . . ?
C3AA N403 C405 113.88(18) . . ?
C407 N404 C406 122.85(17) . . ?
C412 N405 C407 112.98(15) . . ?
C408 N406 C409 113.11(19) . . ?
C410 N407 C411 112.94(18) . . ?
C412 N408 C0AA 123.11(17) . 2 ?
N101 C101 C102 113.48(18) . . ?
O101 C102 C101 109.34(18) . . ?
O101 C103 C104 109.58(19) . . ?
O102 C104 C103 109.68(19) . . ?
O102 C105 C106 110.19(18) . . ?
N102 C106 C105 113.87(19) . . ?
N101 C107 C108 114.38(19) . . ?
O103 C108 C107 109.33(19) . . ?
O103 C109 C110 108.78(19) . . ?
O104 C110 C109 110.65(18) . . ?
O104 C111 C112 109.64(18) . . ?
N102 C112 C111 113.90(19) . . ?
N101 C113 C114 114.4(2) . . ?
O105 C114 C113 109.33(18) . . ?
O105 C115 C116 108.86(18) . . ?
O106 C116 C115 110.13(19) . . ?
O106 C117 C118 109.06(19) . . ?
N102 C118 C117 113.8(2) . . ?
N101 K101 N102 177.20(5) . . ?
O101 K101 N101 61.45(5) . . ?
O101 K101 N102 121.04(5) . . ?
O101 K101 O104 146.79(5) . . ?
O101 K101 O105 90.59(4) . . ?
O101 K101 O106 110.41(5) . . ?
O102 K101 N101 121.86(5) . . ?
O102 K101 N102 60.83(5) . . ?
O102 K101 O101 61.29(5) . . ?
O102 K101 O103 126.91(5) . . ?
O102 K101 O104 103.40(5) . . ?
O102 K101 O105 129.38(5) . . ?
O102 K101 O106 89.93(5) . . ?
O103 K101 N101 60.18(5) . . ?
O103 K101 N102 119.23(5) . . ?
O103 K101 O101 103.49(5) . . ?
O103 K101 O104 60.30(5) . . ?
O103 K101 O105 98.79(5) . . ?
O103 K101 O106 139.19(5) . . ?
O104 K101 N101 119.03(5) . . ?
O104 K101 N102 59.81(5) . . ?
O105 K101 N101 59.78(5) . . ?
O105 K101 N102 118.19(5) . . ?
O105 K101 O104 119.16(4) . . ?
O106 K101 N101 118.68(5) . . ?
O106 K101 N102 59.72(5) . . ?
O106 K101 O104 98.09(5) . . ?
O106 K101 O105 59.73(5) . . ?
C101 N101 K101 108.70(13) . . ?
C107 N101 C101 109.30(18) . . ?
C107 N101 C113 110.28(19) . . ?
C107 N101 K101 108.81(13) . . ?
C113 N101 C101 110.89(17) . . ?
C113 N101 K101 108.81(13) . . ?
C106 N102 C112 109.83(18) . . ?
C106 N102 K101 105.90(13) . . ?
C112 N102 K101 110.04(14) . . ?
C118 N102 C106 110.92(19) . . ?
C118 N102 C112 109.63(19) . . ?
C118 N102 K101 110.47(13) . . ?
C102 O101 C103 110.74(17) . . ?
C102 O101 K101 114.96(12) . . ?
C103 O101 K101 114.00(12) . . ?
C104 O102 K101 115.71(13) . . ?
C105 O102 C104 111.15(17) . . ?
C105 O102 K101 121.59(12) . . ?
C108 O103 C109 111.29(17) . . ?
C108 O103 K101 121.55(12) . . ?
C109 O103 K101 117.19(13) . . ?
C110 O104 K101 108.29(12) . . ?
C111 O104 C110 110.36(17) . . ?
C111 O104 K101 113.43(12) . . ?
C114 O105 C115 111.85(17) . . ?
C114 O105 K101 120.11(13) . . ?
C115 O105 K101 110.71(12) . . ?
C116 O106 K101 118.05(13) . . ?
C117 O106 C116 110.68(17) . . ?
C117 O106 K101 117.59(13) . . ?
N201 C201 C202 113.8(2) . . ?
O201 C202 C201 109.4(2) . . ?
O201 C203 C204 110.0(2) . . ?
O202 C204 C203 109.6(2) . . ?
O202 C205 C206 109.4(2) . . ?
N202 C206 C205 114.4(2) . . ?
N201 C207 C208 114.3(3) . . ?
O203 C208 C207 109.4(2) . . ?
O203 C209 C210 110.6(2) . . ?
O204 C210 C209 109.5(2) . . ?
O204 C211 C212 109.6(2) . . ?
N202 C212 C211 113.1(2) . . ?
N201 C213 C214 114.3(2) . . ?
O25A C214 C213 89.4(4) . . ?
O25B C214 C213 117.6(2) . . ?
O206 C216 C25A 110.8(4) . . ?
O206 C216 C25B 109.3(2) . . ?
O206 C217 C218 108.7(2) . . ?
N202 C218 C217 113.5(2) . . ?
N202 K201 N201 175.27(6) . . ?
O201 K201 N201 60.45(6) . . ?
O201 K201 N202 120.97(6) . . ?
O201 K201 O25B 92.09(6) . . ?
O202 K201 N201 121.32(6) . . ?
O202 K201 N202 61.00(6) . . ?
O202 K201 O201 61.54(5) . . ?
O202 K201 O204 102.75(5) . . ?
O202 K201 O206 103.95(6) . . ?
O202 K201 O25A 143.7(2) . . ?
O202 K201 O25B 128.51(7) . . ?
O203 K201 N201 60.81(6) . . ?
O203 K201 N202 121.86(6) . . ?
O203 K201 O201 101.82(5) . . ?
O203 K201 O202 125.86(6) . . ?
O203 K201 O204 61.93(6) . . ?
O203 K201 O206 123.17(6) . . ?
O203 K201 O25A 85.5(2) . . ?
O203 K201 O25B 101.19(8) . . ?
O204 K201 N201 120.99(6) . . ?
O204 K201 N202 60.73(6) . . ?
O204 K201 O201 146.70(5) . . ?
O204 K201 O25B 118.58(6) . . ?
O206 K201 N201 116.96(6) . . ?
O206 K201 N202 58.39(6) . . ?
O206 K201 O201 127.10(6) . . ?
O206 K201 O204 83.77(6) . . ?
O206 K201 O25A 63.50(18) . . ?
O206 K201 O25B 55.79(7) . . ?
O25A K201 N201 53.86(18) . . ?
O25A K201 N202 121.63(18) . . ?
O25A K201 O201 97.50(16) . . ?
O25A K201 O204 109.04(17) . . ?
O25B K201 N201 61.80(7) . . ?
O25B K201 N202 113.47(7) . . ?
C201 N201 C207 110.5(2) . . ?
C201 N201 C213 110.2(2) . . ?
C201 N201 K201 109.50(16) . . ?
C207 N201 C213 111.0(2) . . ?
C207 N201 K201 106.33(16) . . ?
C213 N201 K201 109.25(17) . . ?
C206 N202 C212 109.8(2) . . ?
C206 N202 C218 110.7(2) . . ?
C206 N202 K201 107.59(16) . . ?
C212 N202 C218 112.2(2) . . ?
C212 N202 K201 109.47(16) . . ?
C218 N202 K201 106.90(14) . . ?
C202 O201 K201 115.48(14) . . ?
C203 O201 C202 111.2(2) . . ?
C203 O201 K201 107.69(14) . . ?
C204 O202 K201 116.41(15) . . ?
C205 O202 C204 111.94(19) . . ?
C205 O202 K201 120.77(14) . . ?
C208 O203 C209 110.5(2) . . ?
C208 O203 K201 121.15(15) . . ?
C209 O203 K201 114.39(16) . . ?
C210 O204 K201 112.31(14) . . ?
C211 O204 C210 110.6(2) . . ?
C211 O204 K201 114.90(14) . . ?
C216 O206 K201 115.46(15) . . ?
C217 O206 C216 113.99(19) . . ?
C217 O206 K201 127.16(14) . . ?
O25A C25A C216 109.2(8) . . ?
C214 O25A K201 124.1(4) . . ?
C214 O25A C25A 95.5(8) . . ?
C25A O25A K201 116.7(6) . . ?
O25B C25B C216 107.0(3) . . ?
C214 O25B K201 115.43(18) . . ?
C25B O25B C214 114.7(3) . . ?
C25B O25B K201 92.7(2) . . ?
N301 C301 C302 110.0(2) . . ?
N301 C301 N308 127.7(2) . 2_776 ?
N308 C301 C302 122.3(2) 2_776 . ?
C305 C302 C301 106.1(2) . . ?
N302 C302 C301 130.8(2) . . ?
N302 C302 C305 123.1(2) . . ?
N302 C303 C304 123.7(3) . . ?
N303 C304 C303 124.1(3) . . ?
C302 C305 C306 106.3(2) . . ?
N303 C305 C302 122.6(2) . . ?
N303 C305 C306 131.0(2) . . ?
N301 C306 C305 109.3(2) . . ?
N304 C306 C305 122.9(2) . . ?
N304 C306 N301 127.7(2) . . ?
N304 C307 C308 125.6(2) . . ?
N304 C307 N305 129.4(2) . . ?
N305 C307 C308 105.0(2) . . ?
C311 C308 C307 108.4(2) . . ?
N306 C308 C307 128.2(3) . . ?
N306 C308 C311 123.4(3) . . ?
N306 C309 C310 123.6(3) . . ?
N307 C310 C309 123.4(3) . . ?
C308 C311 C312 108.5(2) . . ?
N307 C311 C308 123.2(2) . . ?
N307 C311 C312 128.3(2) . . ?
N305 C312 C311 105.4(2) . . ?
N308 C312 C311 124.2(2) . . ?
N308 C312 N305 130.4(2) . . ?
C301 N301 C306 108.2(2) . . ?
C303 N302 C302 113.0(2) . . ?
C304 N303 C305 113.5(2) . . ?
C307 N304 C306 122.8(2) . . ?
C312 N305 C307 112.66(19) . . ?
C308 N306 C309 113.1(3) . . ?
C310 N307 C311 113.2(3) . . ?
C312 N308 C301 122.7(2) . 2_776 ?
Fe1 C401 Fe2 82.06(9) . . ?
O401 C401 Fe1 139.10(19) . . ?
O401 C401 Fe2 138.81(18) . . ?
Fe1 C402 Fe2 82.38(9) . . ?
O402 C402 Fe1 140.7(2) . . ?
O402 C402 Fe2 136.9(2) . . ?
O403 C403 Fe1 176.2(2) . . ?
O404 C404 Fe2 176.3(2) . . ?
C401 Fe1 C49A 106.32(17) . . ?
C401 Fe1 C48A 86.79(10) . . ?
C401 Fe1 C46A 144.55(18) . . ?
C401 Fe1 C50A 145.71(16) . . ?
C401 Fe1 C49B 96.6(4) . . ?
C401 Fe1 C48B 91.5(3) . . ?
C401 Fe1 C47B 121.3(6) . . ?
C401 Fe1 C46B 157.0(3) . . ?
C401 Fe1 C50B 133.0(5) . . ?
C402 Fe1 C401 96.80(10) . . ?
C402 Fe1 C49A 155.11(15) . . ?
C402 Fe1 C48A 136.59(17) . . ?
C402 Fe1 C46A 90.04(11) . . ?
C402 Fe1 C50A 117.13(17) . . ?
C402 Fe1 C49B 158.8(3) . . ?
C402 Fe1 C48B 123.6(5) . . ?
C402 Fe1 C47B 93.0(3) . . ?
C402 Fe1 C46B 95.9(4) . . ?
C402 Fe1 C50B 130.2(5) . . ?
C403 Fe1 C401 92.26(10) . . ?
C403 Fe1 C402 90.08(11) . . ?
C403 Fe1 C49A 97.94(13) . . ?
C403 Fe1 C48A 133.15(18) . . ?
C403 Fe1 C46A 122.58(19) . . ?
C403 Fe1 C50A 92.51(14) . . ?
C403 Fe1 C49B 105.7(4) . . ?
C403 Fe1 C48B 145.4(4) . . ?
C403 Fe1 C47B 145.6(5) . . ?
C403 Fe1 C46B 106.8(5) . . ?
C403 Fe1 C50B 86.3(3) . . ?
C49A Fe1 C48A 38.98(6) . . ?
C49A Fe1 C46A 65.78(7) . . ?
C46A Fe1 C48A 65.30(6) . . ?
C50A Fe1 C49A 39.40(6) . . ?
C50A Fe1 C48A 65.62(7) . . ?
C50A Fe1 C46A 39.4 . . ?
C49B Fe1 C48B 39.7(2) . . ?
C49B Fe1 C47B 66.0(2) . . ?
C49B Fe1 C46B 66.4(2) . . ?
C49B Fe1 C50B 40.10(19) . . ?
C48B Fe1 C47B 38.86(16) . . ?
C48B Fe1 C46B 65.57(19) . . ?
C46B Fe1 C47B 38.75(14) . . ?
C50B Fe1 C48B 66.5(2) . . ?
C50B Fe1 C47B 65.83(18) . . ?
C50B Fe1 C46B 39.48(16) . . ?
C401 Fe2 C402 96.08(10) . . ?
C401 Fe2 C43A 93.46(13) . . ?
C401 Fe2 C42A 126.07(18) . . ?
C401 Fe2 C41A 157.94(12) . . ?
C401 Fe2 C45A 126.90(17) . . ?
C401 Fe2 C44A 93.73(12) . . ?
C401 Fe2 C41B 142.7(3) . . ?
C401 Fe2 C42B 152.5(2) . . ?
C401 Fe2 C43B 112.5(2) . . ?
C401 Fe2 C44B 90.37(14) . . ?
C402 Fe2 C43A 154.47(16) . . ?
C402 Fe2 C42A 137.85(19) . . ?
C402 Fe2 C41A 100.43(16) . . ?
C402 Fe2 C45A 89.88(12) . . ?
C402 Fe2 C44A 116.57(19) . . ?
C402 Fe2 C41B 85.34(17) . . ?
C402 Fe2 C42B 110.5(2) . . ?
C402 Fe2 C43B 149.5(2) . . ?
C402 Fe2 C44B 135.2(3) . . ?
C404 Fe2 C401 89.78(11) . . ?
C404 Fe2 C402 92.20(10) . . ?
C404 Fe2 C43A 111.50(19) . . ?
C404 Fe2 C42A 88.81(13) . . ?
C404 Fe2 C41A 104.01(16) . . ?
C404 Fe2 C45A 142.81(17) . . ?
C404 Fe2 C44A 150.39(18) . . ?
C404 Fe2 C41B 127.4(3) . . ?
C404 Fe2 C42B 96.0(2) . . ?
C404 Fe2 C43B 98.0(2) . . ?
C404 Fe2 C44B 132.3(3) . . ?
C42A Fe2 C43A 38.98(6) . . ?
C41A Fe2 C43A 65.63(8) . . ?
C41A Fe2 C42A 39.24(7) . . ?
C41A Fe2 C44A 65.80(8) . . ?
C45A Fe2 C43A 65.62(7) . . ?
C45A Fe2 C42A 65.81(9) . . ?
C45A Fe2 C41A 39.40(7) . . ?
C45A Fe2 C44A 39.22(6) . . ?
C44A Fe2 C43A 39.0 . . ?
C44A Fe2 C42A 65.51(7) . . ?
C42B Fe2 C41B 38.86(11) . . ?
C42B Fe2 C44B 66.01(13) . . ?
C43B Fe2 C41B 65.68(14) . . ?
C43B Fe2 C42B 40.09(12) . . ?
C43B Fe2 C44B 39.57(9) . . ?
C44B Fe2 C41B 64.44(10) . . ?
C42A C43A Fe2 70.10(15) . . ?
C44A C43A Fe2 70.14(14) . . ?
C44A C43A C42A 108.0 . . ?
C43A C42A Fe2 70.92(13) . . ?
C43A C42A C41A 108.0 . . ?
C41A C42A Fe2 69.75(14) . . ?
C42A C41A Fe2 71.01(13) . . ?
C45A C41A Fe2 70.33(14) . . ?
C45A C41A C42A 108.0 . . ?
C41A C45A Fe2 70.28(15) . . ?
C44A C45A Fe2 71.04(13) . . ?
C44A C45A C41A 108.0 . . ?
C43A C44A Fe2 70.89(14) . . ?
C45A C44A Fe2 69.74(14) . . ?
C45A C44A C43A 108.0 . . ?
C48A C49A Fe1 71.55(11) . . ?
C50A C49A Fe1 69.74(11) . . ?
C50A C49A C48A 108.0 . . ?
C49A C48A Fe1 69.46(12) . . ?
C47A C48A Fe1 70.73(11) . . ?
C47A C48A C49A 108.0 . . ?
C48A C47A Fe1 70.56(12) . . ?
C46A C47A Fe1 69.55(11) . . ?
C46A C47A C48A 108.0 . . ?
C47A C46A Fe1 71.53(12) . . ?
C47A C46A C50A 108.0 . . ?
C50A C46A Fe1 69.62(12) . . ?
C49A C50A Fe1 70.87(12) . . ?
C49A C50A C46A 108.0 . . ?
C46A C50A Fe1 71.02(11) . . ?
C41B C45B Fe2 70.0(2) . . ?
C44B C45B Fe2 68.2(2) . . ?
C44B C45B C41B 108.0 . . ?
C45B C41B Fe2 72.2(2) . . ?
C42B C41B Fe2 67.1(2) . . ?
C42B C41B C45B 108.0 . . ?
C41B C42B Fe2 74.0(2) . . ?
C41B C42B C43B 108.0 . . ?
C43B C42B Fe2 68.9(2) . . ?
C42B C43B Fe2 71.0(2) . . ?
C44B C43B Fe2 73.1(2) . . ?
C44B C43B C42B 108.0 . . ?
C45B C44B Fe2 73.6(2) . . ?
C45B C44B C43B 108.0 . . ?
C43B C44B Fe2 67.3(2) . . ?
C48B C49B Fe1 72.0(4) . . ?
C48B C49B C50B 108.0 . . ?
C50B C49B Fe1 70.2(4) . . ?
C49B C48B Fe1 68.3(4) . . ?
C49B C48B C47B 108.0 . . ?
C47B C48B Fe1 72.0(4) . . ?
C48B C47B Fe1 69.2(4) . . ?
C46B C47B Fe1 69.7(4) . . ?
C46B C47B C48B 108.0 . . ?
C47B C46B Fe1 71.6(4) . . ?
C47B C46B C50B 108.0 . . ?
C50B C46B Fe1 68.3(4) . . ?
C49B C50B Fe1 69.7(4) . . ?
C46B C50B Fe1 72.3(4) . . ?
C46B C50B C49B 108.0 . . ?

_smtbx_masks_special_details     ?
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 -0.709 0.500 0.500 1295.1 405.3 ?

_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 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.848
