#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007595
loop_
_publ_author_name
'Brewer, Greg'
'Olida, Myro Joy'
'Schmiedekamp, Ann M.'
'Viragh, Carol'
'Zavalij, Peter Y.'
_publ_section_title
;
 A DFT computational study of spin crossover in iron(III) and iron(II)
 tripodal imidazole complexes. A comparison of experiment with
 calculations.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5617
_journal_page_last               5629
_journal_paper_doi               10.1039/b607588f
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety
'(C18 H24 Fe N10), (C2 H6 O), 2(Cl O4), 0.817(H2 O)'
_chemical_formula_sum            'C20 H31.64 Cl2 Fe N10 O9.82'
_chemical_formula_weight         696.11
_chemical_name_common            'Fe-complex perchlorite'
_chemical_name_systematic
;
Fe-complex perchlorite
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5488(6)
_cell_length_b                   12.3949(6)
_cell_length_c                   18.2340(8)
_cell_measurement_reflns_used    7362
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.2
_cell_volume                     3008.1(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      606,606,606,1206,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ omega scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0099053
_diffrn_orient_matrix_UB_12      -0.0718963
_diffrn_orient_matrix_UB_13      -0.0224361
_diffrn_orient_matrix_UB_21      -0.0555766
_diffrn_orient_matrix_UB_22      -0.0306574
_diffrn_orient_matrix_UB_23      0.0227310
_diffrn_orient_matrix_UB_31      -0.0495807
_diffrn_orient_matrix_UB_32      0.0200006
_diffrn_orient_matrix_UB_33      -0.0457902
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38532
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.30
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1441
_exptl_crystal_id                'Brewer CTBF53E'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.027(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         13657
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.02P)²+1.53P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.893
_reflns_number_gt                12767
_reflns_number_total             13657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607588f.txt
_cod_data_source_block           1295
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7007595
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_total_frames-ccd 3074
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 17.21
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87681(2) 0.05037(2) 0.450915(17) 0.03445(7) Uani 1 1 d . . .
N1 N 1.04653(15) 0.03305(18) 0.37924(12) 0.0454(5) Uani 1 1 d . . .
N11 N 0.79749(15) -0.08651(17) 0.49261(11) 0.0401(4) Uani 1 1 d . . .
C12 C 0.7573(2) -0.1178(2) 0.54915(16) 0.0514(6) Uani 1 1 d . . .
H12 H 0.7623 -0.0794 0.5941 0.047(8) Uiso 1 1 calc R . .
N13 N 0.70796(18) -0.2120(2) 0.53470(14) 0.0578(6) Uani 1 1 d . . .
H13 H 0.6761 -0.2465 0.5647 0.062(9) Uiso 1 1 calc R . .
C14 C 0.7168(2) -0.2436(2) 0.46484(17) 0.0547(7) Uani 1 1 d . . .
H14 H 0.6903 -0.3064 0.4397 0.078(11) Uiso 1 1 calc R . .
C15 C 0.77181(17) -0.16545(19) 0.43888(13) 0.0414(5) Uani 1 1 d . . .
C16 C 0.8100(2) -0.1548(2) 0.37038(14) 0.0455(6) Uani 1 1 d . . .
H16 H 0.7983 -0.2085 0.3334 0.044(7) Uiso 1 1 calc R . .
N17 N 0.85990(16) -0.07036(17) 0.36187(11) 0.0415(4) Uani 1 1 d . . .
C18 C 0.9098(2) -0.0622(3) 0.29775(15) 0.0576(7) Uani 1 1 d . . .
H18A H 0.8870 0.0025 0.2686 0.078(11) Uiso 1 1 calc R . .
H18B H 0.8939 -0.1254 0.2654 0.061(9) Uiso 1 1 calc R . .
C19 C 1.0223(2) -0.0562(3) 0.32709(18) 0.0605(8) Uani 1 1 d . . .
H19A H 1.0453 -0.1240 0.3522 0.058(9) Uiso 1 1 calc R . .
H19B H 1.0574 -0.0466 0.2852 0.098(13) Uiso 1 1 calc R . .
N21 N 0.72890(14) 0.12240(17) 0.40652(11) 0.0392(4) Uani 1 1 d . . .
C22 C 0.63262(19) 0.1131(2) 0.40830(14) 0.0486(6) Uani 1 1 d . . .
H22 H 0.6041 0.0548 0.4300 0.064(9) Uiso 1 1 calc R . .
N23 N 0.58034(17) 0.1976(2) 0.37514(12) 0.0542(6) Uani 1 1 d . . .
H23 H 0.5159 0.2071 0.3705 0.088(13) Uiso 1 1 calc RD . .
C24 C 0.6445(2) 0.2647(2) 0.35039(15) 0.0502(6) Uani 1 1 d . . .
H24 H 0.6289 0.3303 0.3250 0.076(10) Uiso 1 1 calc R . .
C25 C 0.73698(18) 0.2182(2) 0.36964(13) 0.0407(5) Uani 1 1 d . . .
C26 C 0.8364(2) 0.2523(2) 0.36170(14) 0.0432(5) Uani 1 1 d . . .
H26 H 0.8456 0.3144 0.3341 0.060(9) Uiso 1 1 calc R . .
N27 N 0.91122(15) 0.19629(16) 0.39306(12) 0.0398(4) Uani 1 1 d . . .
C28 C 1.01286(19) 0.2261(2) 0.38436(18) 0.0515(6) Uani 1 1 d . . .
H28A H 1.0556 0.2365 0.4335 0.072(10) Uiso 1 1 calc R . .
H28B H 1.0112 0.2938 0.3564 0.053(8) Uiso 1 1 calc R . .
C29 C 1.0544(2) 0.1372(3) 0.34307(17) 0.0550(7) Uani 1 1 d . . .
H29A H 1.0172 0.1344 0.2915 0.055(8) Uiso 1 1 calc R . .
H29B H 1.1250 0.1522 0.3416 0.080(11) Uiso 1 1 calc R . .
N31 N 0.86665(16) 0.13283(17) 0.55809(11) 0.0424(4) Uani 1 1 d . . .
C32 C 0.8047(2) 0.1878(2) 0.59128(18) 0.0564(7) Uani 1 1 d . . .
H32 H 0.7438 0.2183 0.5669 0.073(11) Uiso 1 1 calc R . .
N33 N 0.8405(3) 0.1945(2) 0.66499(16) 0.0723(8) Uani 1 1 d . . .
H33 H 0.8111 0.2271 0.6973 0.077(11) Uiso 1 1 calc R . .
C34 C 0.9285(3) 0.1431(3) 0.68060(17) 0.0720(10) Uani 1 1 d . . .
H34 H 0.9703 0.1356 0.7276 0.087(12) Uiso 1 1 calc R . .
C35 C 0.9453(2) 0.1033(2) 0.61365(14) 0.0491(6) Uani 1 1 d . . .
C36 C 1.0247(2) 0.0392(2) 0.59329(14) 0.0533(7) Uani 1 1 d . . .
H36 H 1.0814 0.0200 0.6290 0.065(9) Uiso 1 1 calc R . .
N37 N 1.01611(15) 0.00925(17) 0.52579(11) 0.0422(4) Uani 1 1 d . . .
C38 C 1.0974(2) -0.0506(2) 0.50192(17) 0.0540(7) Uani 1 1 d . . .
H38A H 1.0737 -0.1224 0.4843 0.054(8) Uiso 1 1 calc R . .
H38B H 1.1535 -0.0593 0.5440 0.051(8) Uiso 1 1 calc R . .
C39 C 1.1315(2) 0.0112(3) 0.43983(17) 0.0551(7) Uani 1 1 d . . .
H39A H 1.1621 0.0795 0.4593 0.082(11) Uiso 1 1 calc R . .
H39B H 1.1824 -0.0308 0.4205 0.050(8) Uiso 1 1 calc R . .
Fe2 Fe 0.62726(2) 0.07179(2) 0.065112(17) 0.03668(8) Uani 1 1 d . . .
N2 N 0.45008(15) 0.08481(19) 0.14178(11) 0.0435(5) Uani 1 1 d . . .
N41 N 0.70011(16) -0.07451(17) 0.03448(11) 0.0422(4) Uani 1 1 d . . .
C42 C 0.7484(2) -0.1149(2) -0.01588(16) 0.0525(7) Uani 1 1 d . . .
H42 H 0.7528 -0.0816 -0.0615 0.049(8) Uiso 1 1 calc R . .
N43 N 0.79028(19) -0.2104(2) 0.00721(15) 0.0615(6) Uani 1 1 d . . .
H43 H 0.8255 -0.2507 -0.0173 0.118(16) Uiso 1 1 calc R . .
C44 C 0.7684(2) -0.2335(3) 0.07511(19) 0.0594(7) Uani 1 1 d . . .
H44 H 0.7873 -0.2953 0.1042 0.083(12) Uiso 1 1 calc R . .
C45 C 0.71335(18) -0.1487(2) 0.09233(14) 0.0443(5) Uani 1 1 d . . .
C46 C 0.67271(19) -0.1231(2) 0.15791(14) 0.0445(6) Uani 1 1 d . . .
H46 H 0.6768 -0.1726 0.1975 0.064(9) Uiso 1 1 calc R . .
N47 N 0.63113(14) -0.03160(18) 0.16058(10) 0.0399(4) Uani 1 1 d . . .
C48 C 0.5880(2) -0.0041(3) 0.22609(14) 0.0536(7) Uani 1 1 d . . .
H48A H 0.6168 0.0638 0.2479 0.063(9) Uiso 1 1 calc R . .
H48B H 0.6035 -0.0609 0.2639 0.080(11) Uiso 1 1 calc R . .
C49 C 0.4751(2) 0.0072(3) 0.20211(15) 0.0519(6) Uani 1 1 d . . .
H49A H 0.4460 -0.0631 0.1856 0.046(8) Uiso 1 1 calc R . .
H49B H 0.4460 0.0307 0.2448 0.072(10) Uiso 1 1 calc R . .
N51 N 0.63260(16) 0.14320(18) -0.04378(12) 0.0444(5) Uani 1 1 d . . .
C52 C 0.6920(2) 0.1963(2) -0.08046(17) 0.0534(7) Uani 1 1 d . . .
H52 H 0.7574 0.2195 -0.0599 0.056(9) Uiso 1 1 calc R . .
N53 N 0.6458(2) 0.2128(2) -0.15179(14) 0.0621(7) Uani 1 1 d . . .
H53 H 0.6716 0.2459 -0.1858 0.111(15) Uiso 1 1 calc R . .
C54 C 0.5529(3) 0.1696(3) -0.16148(16) 0.0588(7) Uani 1 1 d . . .
H54 H 0.5041 0.1690 -0.2055 0.067(10) Uiso 1 1 calc R . .
C55 C 0.5446(2) 0.1270(2) -0.09443(13) 0.0465(6) Uani 1 1 d . . .
C56 C 0.46460(19) 0.0693(3) -0.06853(13) 0.0495(6) Uani 1 1 d . . .
H56 H 0.4025 0.0576 -0.1004 0.077(10) Uiso 1 1 calc R . .
N57 N 0.48061(16) 0.03502(18) -0.00184(11) 0.0445(5) Uani 1 1 d . . .
C58 C 0.3982(2) -0.0170(3) 0.02685(16) 0.0576(7) Uani 1 1 d . . .
H58A H 0.4208 -0.0867 0.0494 0.067(10) Uiso 1 1 calc R . .
H58B H 0.3416 -0.0300 -0.0142 0.068(9) Uiso 1 1 calc R . .
C59 C 0.36551(18) 0.0552(3) 0.08452(14) 0.0545(7) Uani 1 1 d . . .
H59A H 0.3343 0.1205 0.0602 0.081(11) Uiso 1 1 calc R . .
H59B H 0.3153 0.0176 0.1074 0.071(10) Uiso 1 1 calc R . .
N61 N 0.77806(15) 0.13569(18) 0.10810(11) 0.0423(4) Uani 1 1 d . . .
C62 C 0.8738(2) 0.1151(3) 0.11103(15) 0.0554(7) Uani 1 1 d . . .
H62 H 0.8995 0.0498 0.0962 0.051(8) Uiso 1 1 calc R . .
N63 N 0.93008(18) 0.2012(3) 0.13837(15) 0.0668(7) Uani 1 1 d . . .
H63 H 0.9952 0.2053 0.1445 0.119(17) Uiso 1 1 calc R . .
C64 C 0.8688(2) 0.2793(3) 0.15457(18) 0.0624(8) Uani 1 1 d . . .
H64 H 0.8877 0.3475 0.1750 0.068(9) Uiso 1 1 calc R . .
C65 C 0.7738(2) 0.2394(2) 0.13543(14) 0.0461(6) Uani 1 1 d . . .
C66 C 0.6760(2) 0.2832(2) 0.13802(16) 0.0484(6) Uani 1 1 d . . .
H66 H 0.6694 0.3517 0.1588 0.065(9) Uiso 1 1 calc R . .
N67 N 0.59920(15) 0.22777(17) 0.11184(12) 0.0426(4) Uani 1 1 d . . .
C68 C 0.4991(2) 0.2691(2) 0.11610(19) 0.0565(7) Uani 1 1 d . . .
H68A H 0.4572 0.2709 0.0661 0.052(8) Uiso 1 1 calc R . .
H68B H 0.5045 0.3428 0.1360 0.065(9) Uiso 1 1 calc R . .
C69 C 0.4516(2) 0.1969(2) 0.16628(17) 0.0537(7) Uani 1 1 d . . .
H69A H 0.4894 0.2022 0.2175 0.059(9) Uiso 1 1 calc R . .
H69B H 0.3827 0.2210 0.1662 0.064(9) Uiso 1 1 calc R . .
Cl1 Cl 0.72254(10) 0.54908(10) 0.26563(5) 0.0463(3) Uani 0.797(3) 1 d PDU A 1
O11 O 0.6289(2) 0.4953(2) 0.23931(16) 0.0679(8) Uani 0.797(3) 1 d PDU A 1
O12 O 0.7373(2) 0.5653(4) 0.34351(13) 0.0854(11) Uani 0.797(3) 1 d PDU A 1
O13 O 0.8030(2) 0.4819(3) 0.24926(19) 0.0729(10) Uani 0.797(3) 1 d PDU A 1
O14 O 0.7224(4) 0.6490(3) 0.2282(2) 0.1086(16) Uani 0.797(3) 1 d PDU A 1
Cl1A Cl 0.7541(4) 0.5682(4) 0.2417(4) 0.0652(16) Uani 0.203(3) 1 d PDU A 2
O11A O 0.7524(10) 0.5281(11) 0.1678(6) 0.097(4) Uani 0.203(3) 1 d PDU A 2
O12A O 0.8309(8) 0.6433(9) 0.2584(6) 0.078(4) Uani 0.203(3) 1 d PDU A 2
O13A O 0.6601(9) 0.6246(14) 0.2452(9) 0.114(6) Uani 0.203(3) 1 d PDU A 2
O14A O 0.7631(10) 0.4809(10) 0.2927(9) 0.107(6) Uani 0.203(3) 1 d PDU A 2
Cl2 Cl 0.56569(6) 0.31904(7) 0.63491(4) 0.0649(2) Uani 0.711(6) 1 d PDU B 1
O21 O 0.56833(19) 0.2586(2) 0.56930(13) 0.0746(6) Uani 0.711(6) 1 d PDU B 1
O22 O 0.6531(3) 0.3083(4) 0.6912(2) 0.0666(11) Uani 0.711(6) 1 d PDU B 1
O23 O 0.4818(3) 0.2674(3) 0.67110(19) 0.0822(13) Uani 0.711(6) 1 d PDU B 1
O24 O 0.5373(4) 0.4235(3) 0.6206(3) 0.0787(14) Uani 0.711(6) 1 d PDU B 1
Cl2A Cl 0.56569(6) 0.31904(7) 0.63491(4) 0.0649(2) Uani 0.289(6) 1 d PDU B 2
O21A O 0.56833(19) 0.2586(2) 0.56930(13) 0.0746(6) Uani 0.289(6) 1 d PDU B 2
O22A O 0.4904(8) 0.3936(11) 0.6311(8) 0.107(5) Uani 0.289(6) 1 d PDU B 2
O23A O 0.6547(7) 0.4013(8) 0.6219(7) 0.107(4) Uani 0.289(6) 1 d PDU B 2
O24A O 0.6086(12) 0.2637(11) 0.6942(6) 0.130(5) Uani 0.289(6) 1 d PDU B 2
Cl3 Cl 0.90579(6) 0.36665(8) 0.86288(4) 0.0668(2) Uani 1 1 d U . .
O31 O 0.8300(2) 0.3176(3) 0.80976(14) 0.0903(9) Uani 1 1 d U . .
O32 O 0.8921(3) 0.3399(4) 0.93578(14) 0.1314(15) Uani 1 1 d U . .
O33 O 0.9017(3) 0.4813(3) 0.85203(19) 0.1272(13) Uani 1 1 d U . .
O34 O 0.9995(2) 0.3357(4) 0.8504(2) 0.1485(18) Uani 1 1 d U . .
Cl4 Cl 0.17598(6) 0.34186(8) 0.21541(4) 0.0649(2) Uani 0.66(3) 1 d PU C 1
O41 O 0.0861(7) 0.3795(13) 0.2397(7) 0.094(3) Uani 0.66(3) 1 d PU C 1
O42 O 0.1514(7) 0.2607(11) 0.1612(6) 0.097(3) Uani 0.66(3) 1 d PU C 1
O43 O 0.2336(3) 0.4254(3) 0.19279(19) 0.1361(15) Uani 0.66(3) 1 d PU C 1
O44 O 0.2405(6) 0.3014(11) 0.2798(4) 0.110(3) Uani 0.66(3) 1 d PU C 1
Cl4A Cl 0.17598(6) 0.34186(8) 0.21541(4) 0.0649(2) Uani 0.34(3) 1 d PU C 2
O41A O 0.2345(11) 0.248(2) 0.2516(18) 0.126(8) Uani 0.34(3) 1 d PU C 2
O42A O 0.111(2) 0.376(2) 0.2561(14) 0.104(6) Uani 0.34(3) 1 d PU C 2
O43A O 0.2336(3) 0.4254(3) 0.19279(19) 0.1361(15) Uani 0.34(3) 1 d PU C 2
O44A O 0.1276(14) 0.301(2) 0.1445(9) 0.085(5) Uani 0.34(3) 1 d PU C 2
O71 O 0.4303(3) 0.3795(3) 0.3333(2) 0.0909(14) Uani 0.761(6) 1 d PD D 1
H71 H 0.3925 0.3789 0.2919 0.136 Uiso 0.761(6) 1 calc PR D 1
C72 C 0.4489(3) 0.4866(3) 0.3571(2) 0.0815(10) Uani 0.761(6) 1 d PD D 1
H72A H 0.3854 0.5224 0.3604 0.098 Uiso 0.761(6) 1 calc PR D 1
H72B H 0.4802 0.5260 0.3209 0.098 Uiso 0.761(6) 1 calc PR D 1
C73 C 0.5141(4) 0.4881(4) 0.4287(2) 0.1000(14) Uani 0.761(6) 1 d PD D 1
H73A H 0.5065 0.4214 0.4548 0.150 Uiso 0.761(6) 1 calc PR D 1
H73B H 0.4967 0.5486 0.4575 0.150 Uiso 0.761(6) 1 calc PR D 1
H73C H 0.5832 0.4954 0.4221 0.150 Uiso 0.761(6) 1 calc PR D 1
O71A O 0.5395(9) 0.5719(7) 0.4751(5) 0.086(4) Uani 0.239(6) 1 d PDU D 2
H71A H 0.5788 0.5512 0.5130 0.128 Uiso 0.239(6) 1 calc PR D 2
C72A C 0.5141(4) 0.4881(4) 0.4287(2) 0.1000(14) Uani 0.239(6) 1 d PDU D 2
H72C H 0.4865 0.4339 0.4584 0.120 Uiso 0.239(6) 1 calc PR D 2
H72D H 0.5780 0.4586 0.4199 0.120 Uiso 0.239(6) 1 calc PR D 2
C73A C 0.4489(3) 0.4866(3) 0.3571(2) 0.0815(10) Uani 0.239(6) 1 d PDU D 2
H73D H 0.3847 0.4555 0.3619 0.122 Uiso 0.239(6) 1 calc PR D 2
H73E H 0.4791 0.4437 0.3227 0.122 Uiso 0.239(6) 1 calc PR D 2
H73F H 0.4387 0.5598 0.3383 0.122 Uiso 0.239(6) 1 calc PR D 2
O81 O 0.9162(4) 0.6177(4) -0.0236(2) 0.0698(11) Uani 0.658(6) 1 d PDU E 1
H81 H 0.9459 0.6324 -0.0582 0.105 Uiso 0.658(6) 1 calc PRD E 1
C82 C 0.9843(6) 0.5761(8) 0.0362(3) 0.111(3) Uani 0.658(6) 1 d PDU E 1
H82A H 1.0157 0.5135 0.0171 0.133 Uiso 0.658(6) 1 calc PR E 1
H82B H 1.0372 0.6305 0.0491 0.133 Uiso 0.658(6) 1 calc PR E 1
C83 C 0.9584(10) 0.5440(13) 0.1026(6) 0.194(5) Uani 0.658(6) 1 d PDU E 1
H83A H 0.8959 0.5039 0.0922 0.291 Uiso 0.658(6) 1 calc PR E 1
H83B H 0.9500 0.6071 0.1323 0.291 Uiso 0.658(6) 1 calc PR E 1
H83C H 1.0110 0.4986 0.1299 0.291 Uiso 0.658(6) 1 calc PR E 1
O81A O 0.8789(6) 0.5920(8) -0.0049(5) 0.0698(11) Uani 0.342(6) 1 d PDU E 2
H81A H 0.8805 0.5538 -0.0421 0.105 Uiso 0.342(6) 1 calc PR E 2
C82A C 0.9342(8) 0.5441(14) 0.0571(6) 0.094(4) Uani 0.342(6) 1 d PDU E 2
H82C H 0.9065 0.4717 0.0609 0.113 Uiso 0.342(6) 1 calc PR E 2
H82D H 0.9222 0.5849 0.1007 0.113 Uiso 0.342(6) 1 calc PR E 2
C83A C 1.0402(8) 0.5329(13) 0.0641(8) 0.105(4) Uani 0.342(6) 1 d PDU E 2
H83D H 1.0705 0.5240 0.1163 0.158 Uiso 0.342(6) 1 calc PR E 2
H83E H 1.0674 0.5968 0.0445 0.158 Uiso 0.342(6) 1 calc PR E 2
H83F H 1.0548 0.4701 0.0362 0.158 Uiso 0.342(6) 1 calc PR E 2
O1W O 0.3735(2) 0.1404(2) 0.37483(17) 0.0853(8) Uani 1 1 d D . .
H11W H 0.360(3) 0.1855(19) 0.3371(11) 0.128 Uiso 1 1 d D . .
H12W H 0.344(3) 0.084(2) 0.353(2) 0.128 Uiso 1 1 d D . .
O2W O 0.2573(4) 0.0422(6) 0.2708(4) 0.145(4) Uani 0.633(10) 1 d PD . .
H21W H 0.242(10) 0.078(6) 0.230(3) 0.217 Uiso 0.633(10) 1 d PD . .
H22W H 0.263(7) -0.023(3) 0.258(4) 0.217 Uiso 0.633(10) 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N37 Fe1 N27 104.97(8) . . ?
N37 Fe1 N17 105.30(8) . . ?
N27 Fe1 N17 102.11(8) . . ?
N37 Fe1 N21 161.55(8) . . ?
N27 Fe1 N21 75.48(8) . . ?
N17 Fe1 N21 92.45(8) . . ?
N37 Fe1 N11 91.42(8) . . ?
N27 Fe1 N11 163.46(7) . . ?
N17 Fe1 N11 74.99(8) . . ?
N21 Fe1 N11 88.29(8) . . ?
N37 Fe1 N31 75.28(8) . . ?
N27 Fe1 N31 95.58(8) . . ?
N17 Fe1 N31 161.37(8) . . ?
N21 Fe1 N31 86.29(8) . . ?
N11 Fe1 N31 86.38(8) . . ?
C19 N1 C29 113.7(2) . . ?
C19 N1 C39 113.7(2) . . ?
C29 N1 C39 113.0(2) . . ?
C12 N11 C15 105.1(2) . . ?
C12 N11 Fe1 142.68(19) . . ?
C15 N11 Fe1 111.86(15) . . ?
N11 C12 N13 111.5(3) . . ?
N11 C12 H12 124.2 . . ?
N13 C12 H12 124.2 . . ?
C12 N13 C14 107.8(2) . . ?
C12 N13 H13 126.1 . . ?
C14 N13 H13 126.1 . . ?
N13 C14 C15 105.7(2) . . ?
N13 C14 H14 127.1 . . ?
C15 C14 H14 127.1 . . ?
C14 C15 N11 109.8(2) . . ?
C14 C15 C16 132.4(3) . . ?
N11 C15 C16 117.7(2) . . ?
N17 C16 C15 117.7(2) . . ?
N17 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C16 N17 C18 119.4(2) . . ?
C16 N17 Fe1 117.17(17) . . ?
C18 N17 Fe1 123.18(17) . . ?
N17 C18 C19 107.8(2) . . ?
N17 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
N17 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.5 . . ?
N1 C19 C18 110.9(2) . . ?
N1 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C22 N21 C25 104.9(2) . . ?
C22 N21 Fe1 142.41(18) . . ?
C25 N21 Fe1 112.22(15) . . ?
N21 C22 N23 111.2(2) . . ?
N21 C22 H22 124.4 . . ?
N23 C22 H22 124.4 . . ?
C24 N23 C22 108.4(2) . . ?
C24 N23 H23 125.8 . . ?
C22 N23 H23 125.8 . . ?
N23 C24 C25 105.8(2) . . ?
N23 C24 H24 127.1 . . ?
C25 C24 H24 127.1 . . ?
C24 C25 N21 109.7(2) . . ?
C24 C25 C26 132.8(3) . . ?
N21 C25 C26 117.5(2) . . ?
N27 C26 C25 118.3(2) . . ?
N27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 N27 C28 120.0(2) . . ?
C26 N27 Fe1 116.36(16) . . ?
C28 N27 Fe1 123.42(17) . . ?
N27 C28 C29 108.5(2) . . ?
N27 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
N27 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N1 C29 C28 110.8(2) . . ?
N1 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C32 N31 C35 105.8(2) . . ?
C32 N31 Fe1 142.2(2) . . ?
C35 N31 Fe1 110.91(16) . . ?
N31 C32 N33 110.5(3) . . ?
N31 C32 H32 124.7 . . ?
N33 C32 H32 124.7 . . ?
C34 N33 C32 109.0(3) . . ?
C34 N33 H33 125.5 . . ?
C32 N33 H33 125.5 . . ?
N33 C34 C35 105.8(3) . . ?
N33 C34 H34 127.1 . . ?
C35 C34 H34 127.1 . . ?
C34 C35 N31 108.9(3) . . ?
C34 C35 C36 133.0(3) . . ?
N31 C35 C36 118.0(2) . . ?
N37 C36 C35 118.2(2) . . ?
N37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C36 N37 C38 120.0(2) . . ?
C36 N37 Fe1 116.87(18) . . ?
C38 N37 Fe1 123.15(17) . . ?
N37 C38 C39 108.6(2) . . ?
N37 C38 H38A 110.0 . . ?
C39 C38 H38A 110.0 . . ?
N37 C38 H38B 110.0 . . ?
C39 C38 H38B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
N1 C39 C38 110.6(2) . . ?
N1 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N47 Fe2 N67 101.06(8) . . ?
N47 Fe2 N57 102.14(8) . . ?
N67 Fe2 N57 101.41(8) . . ?
N47 Fe2 N41 76.65(8) . . ?
N67 Fe2 N41 163.28(8) . . ?
N57 Fe2 N41 95.25(8) . . ?
N47 Fe2 N51 166.96(8) . . ?
N67 Fe2 N51 91.94(8) . . ?
N57 Fe2 N51 75.96(8) . . ?
N41 Fe2 N51 90.60(8) . . ?
N47 Fe2 N61 92.62(8) . . ?
N67 Fe2 N61 76.03(8) . . ?
N57 Fe2 N61 165.22(8) . . ?
N41 Fe2 N61 87.47(8) . . ?
N51 Fe2 N61 89.51(8) . . ?
C59 N2 C49 114.8(2) . . ?
C59 N2 C69 115.3(2) . . ?
C49 N2 C69 114.3(2) . . ?
C42 N41 C45 105.5(2) . . ?
C42 N41 Fe2 142.9(2) . . ?
C45 N41 Fe2 110.89(15) . . ?
N41 C42 N43 110.5(3) . . ?
N41 C42 H42 124.7 . . ?
N43 C42 H42 124.7 . . ?
C42 N43 C44 108.6(2) . . ?
C42 N43 H43 125.7 . . ?
C44 N43 H43 125.7 . . ?
N43 C44 C45 105.8(3) . . ?
N43 C44 H44 127.1 . . ?
C45 C44 H44 127.1 . . ?
C44 C45 N41 109.6(2) . . ?
C44 C45 C46 132.3(3) . . ?
N41 C45 C46 118.0(2) . . ?
N47 C46 C45 117.9(2) . . ?
N47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
C46 N47 C48 119.1(2) . . ?
C46 N47 Fe2 116.34(16) . . ?
C48 N47 Fe2 124.58(17) . . ?
N47 C48 C49 108.7(2) . . ?
N47 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
N47 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
N2 C49 C48 111.1(2) . . ?
N2 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
N2 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C52 N51 C55 105.5(2) . . ?
C52 N51 Fe2 142.3(2) . . ?
C55 N51 Fe2 112.20(16) . . ?
N51 C52 N53 110.4(3) . . ?
N51 C52 H52 124.8 . . ?
N53 C52 H52 124.8 . . ?
C54 N53 C52 108.6(2) . . ?
C54 N53 H53 125.7 . . ?
C52 N53 H53 125.7 . . ?
N53 C54 C55 105.6(3) . . ?
N53 C54 H54 127.2 . . ?
C55 C54 H54 127.2 . . ?
C54 C55 N51 109.9(2) . . ?
C54 C55 C56 132.8(3) . . ?
N51 C55 C56 117.3(2) . . ?
N57 C56 C55 118.3(2) . . ?
N57 C56 H56 120.9 . . ?
C55 C56 H56 120.9 . . ?
C56 N57 C58 119.0(2) . . ?
C56 N57 Fe2 116.24(17) . . ?
C58 N57 Fe2 124.56(17) . . ?
N57 C58 C59 109.3(2) . . ?
N57 C58 H58A 109.8 . . ?
C59 C58 H58A 109.8 . . ?
N57 C58 H58B 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
N2 C59 C58 110.9(2) . . ?
N2 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
N2 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
C62 N61 C65 105.9(2) . . ?
C62 N61 Fe2 142.2(2) . . ?
C65 N61 Fe2 111.40(16) . . ?
N61 C62 N63 110.3(3) . . ?
N61 C62 H62 124.9 . . ?
N63 C62 H62 124.9 . . ?
C64 N63 C62 108.7(2) . . ?
C64 N63 H63 125.6 . . ?
C62 N63 H63 125.6 . . ?
N63 C64 C65 106.0(3) . . ?
N63 C64 H64 127.0 . . ?
C65 C64 H64 127.0 . . ?
C64 C65 N61 109.1(3) . . ?
C64 C65 C66 133.3(3) . . ?
N61 C65 C66 117.6(2) . . ?
N67 C66 C65 118.7(2) . . ?
N67 C66 H66 120.7 . . ?
C65 C66 H66 120.7 . . ?
C66 N67 C68 119.6(2) . . ?
C66 N67 Fe2 116.10(18) . . ?
C68 N67 Fe2 124.26(18) . . ?
N67 C68 C69 109.2(2) . . ?
N67 C68 H68A 109.8 . . ?
C69 C68 H68A 109.8 . . ?
N67 C68 H68B 109.8 . . ?
C69 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
N2 C69 C68 111.3(2) . . ?
N2 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
N2 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
O12 Cl1 O14 110.4(3) . . ?
O12 Cl1 O11 110.6(2) . . ?
O14 Cl1 O11 109.0(2) . . ?
O12 Cl1 O13 108.6(2) . . ?
O14 Cl1 O13 109.7(3) . . ?
O11 Cl1 O13 108.5(2) . . ?
O12A Cl1A O14A 113.6(7) . . ?
O12A Cl1A O11A 108.6(8) . . ?
O14A Cl1A O11A 109.7(9) . . ?
O12A Cl1A O13A 107.0(9) . . ?
O14A Cl1A O13A 107.7(9) . . ?
O11A Cl1A O13A 110.2(9) . . ?
O24 Cl2 O21 113.1(2) . . ?
O24 Cl2 O22 113.2(3) . . ?
O21 Cl2 O22 114.26(19) . . ?
O24 Cl2 O23 105.7(3) . . ?
O21 Cl2 O23 106.0(2) . . ?
O22 Cl2 O23 103.4(2) . . ?
O34 Cl3 O31 109.9(3) . . ?
O34 Cl3 O32 112.0(2) . . ?
O31 Cl3 O32 109.70(16) . . ?
O34 Cl3 O33 105.4(3) . . ?
O31 Cl3 O33 109.1(2) . . ?
O32 Cl3 O33 110.7(2) . . ?
O43 Cl4 O42 113.1(5) . . ?
O43 Cl4 O44 102.3(4) . . ?
O42 Cl4 O44 111.0(4) . . ?
O43 Cl4 O41 113.4(6) . . ?
O42 Cl4 O41 110.0(6) . . ?
O44 Cl4 O41 106.5(6) . . ?
C72 O71 H71 109.5 . . ?
O71 C72 C73 109.7(4) . . ?
O71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.7 . . ?
O71 C72 H72B 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C82 O81 H81 109.5 . . ?
C83 C82 O81 123.7(8) . . ?
C83 C82 H82A 106.4 . . ?
O81 C82 H82A 106.4 . . ?
C83 C82 H82B 106.4 . . ?
O81 C82 H82B 106.4 . . ?
H82A C82 H82B 106.5 . . ?
C82A O81A H81A 109.5 . . ?
O81A C82A C83A 120.1(11) . . ?
O81A C82A H82C 107.3 . . ?
C83A C82A H82C 107.3 . . ?
O81A C82A H82D 107.3 . . ?
C83A C82A H82D 107.3 . . ?
H82C C82A H82D 106.9 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
H83D C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
H11W O1W H12W 98(2) . . ?
H21W O2W H22W 106(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N37 2.173(2) . ?
Fe1 N27 2.188(2) . ?
Fe1 N17 2.188(2) . ?
Fe1 N21 2.2048(19) . ?
Fe1 N11 2.217(2) . ?
Fe1 N31 2.232(2) . ?
N1 C19 1.456(3) . ?
N1 C29 1.462(4) . ?
N1 C39 1.464(4) . ?
N11 C12 1.312(3) . ?
N11 C15 1.382(3) . ?
C12 N13 1.347(4) . ?
C12 H12 0.9400 . ?
N13 C14 1.359(4) . ?
N13 H13 0.8700 . ?
C14 C15 1.360(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.445(4) . ?
C16 N17 1.271(3) . ?
C16 H16 0.9400 . ?
N17 C18 1.460(3) . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
N21 C22 1.316(3) . ?
N21 C25 1.379(3) . ?
C22 N23 1.343(4) . ?
C22 H22 0.9400 . ?
N23 C24 1.341(4) . ?
N23 H23 0.8700 . ?
C24 C25 1.365(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.445(4) . ?
C26 N27 1.273(3) . ?
C26 H26 0.9400 . ?
N27 C28 1.463(3) . ?
C28 C29 1.502(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
N31 C32 1.313(3) . ?
N31 C35 1.375(3) . ?
C32 N33 1.343(4) . ?
C32 H32 0.9400 . ?
N33 C34 1.334(5) . ?
N33 H33 0.8700 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9400 . ?
C35 C36 1.441(4) . ?
C36 N37 1.270(3) . ?
C36 H36 0.9400 . ?
N37 C38 1.460(3) . ?
C38 C39 1.509(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
Fe2 N47 2.154(2) . ?
Fe2 N67 2.175(2) . ?
Fe2 N57 2.177(2) . ?
Fe2 N41 2.187(2) . ?
Fe2 N51 2.187(2) . ?
Fe2 N61 2.195(2) . ?
N2 C59 1.446(3) . ?
N2 C49 1.453(3) . ?
N2 C69 1.458(4) . ?
N41 C42 1.321(3) . ?
N41 C45 1.386(3) . ?
C42 N43 1.346(4) . ?
C42 H42 0.9400 . ?
N43 C44 1.357(4) . ?
N43 H43 0.8700 . ?
C44 C45 1.358(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.442(4) . ?
C46 N47 1.272(3) . ?
C46 H46 0.9400 . ?
N47 C48 1.465(3) . ?
C48 C49 1.516(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
N51 C52 1.315(3) . ?
N51 C55 1.379(3) . ?
C52 N53 1.349(4) . ?
C52 H52 0.9400 . ?
N53 C54 1.348(4) . ?
N53 H53 0.8700 . ?
C54 C55 1.355(4) . ?
C54 H54 0.9400 . ?
C55 C56 1.450(4) . ?
C56 N57 1.268(3) . ?
C56 H56 0.9400 . ?
N57 C58 1.468(3) . ?
C58 C59 1.509(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
N61 C62 1.313(3) . ?
N61 C65 1.384(3) . ?
C62 N63 1.352(4) . ?
C62 H62 0.9400 . ?
N63 C64 1.344(4) . ?
N63 H63 0.8700 . ?
C64 C65 1.362(4) . ?
C64 H64 0.9400 . ?
C65 C66 1.441(4) . ?
C66 N67 1.263(3) . ?
C66 H66 0.9400 . ?
N67 C68 1.466(3) . ?
C68 C69 1.508(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
Cl1 O12 1.411(3) . ?
Cl1 O14 1.415(3) . ?
Cl1 O11 1.434(3) . ?
Cl1 O13 1.447(3) . ?
Cl1A O12A 1.386(8) . ?
Cl1A O14A 1.418(8) . ?
Cl1A O11A 1.433(8) . ?
Cl1A O13A 1.465(9) . ?
Cl2 O24 1.362(4) . ?
Cl2 O21 1.418(2) . ?
Cl2 O22 1.421(3) . ?
Cl2 O23 1.555(3) . ?
Cl3 O34 1.386(3) . ?
Cl3 O31 1.411(2) . ?
Cl3 O32 1.416(3) . ?
Cl3 O33 1.435(4) . ?
Cl4 O43 1.404(3) . ?
Cl4 O42 1.406(9) . ?
Cl4 O44 1.417(7) . ?
Cl4 O41 1.448(10) . ?
O71 C72 1.405(4) . ?
O71 H71 0.8300 . ?
C72 C73 1.432(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
O71A H71A 0.8300 . ?
O81 C82 1.390(6) . ?
O81 H81 0.8300 . ?
C82 C83 1.380(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
O81A C82A 1.370(8) . ?
O81A H81A 0.8300 . ?
C82A C83A 1.424(9) . ?
C82A H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C83A H83D 0.9700 . ?
C83A H83E 0.9700 . ?
C83A H83F 0.9700 . ?
O1W H11W 0.878(10) . ?
O1W H12W 0.858(10) . ?
O2W H21W 0.850(11) . ?
O2W H22W 0.845(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O1W 0.87 1.98 2.822(3) 163.6 2_646
N23 H23 O1W 0.87 2.11 2.890(4) 148.2 .
N23 H23 O71 0.87 2.46 3.036(4) 123.8 .
N33 H33 O31 0.87 2.31 3.075(4) 147.0 .
N33 H33 O22 0.87 2.35 3.020(5) 134.1 .
N43 H43 O81 0.87 2.06 2.850(5) 150.9 1_545
N43 H43 O81A 0.87 2.08 2.755(9) 134.1 1_545
N43 H43 O44A 0.87 2.60 3.172(14) 124.6 2_645
N53 H53 O24A 0.87 2.21 2.830(9) 128.5 1_554
N53 H53 O22 0.87 2.34 3.116(5) 148.7 1_554
N53 H53 O31 0.87 2.34 3.010(4) 134.2 1_554
N63 H63 O44A 0.87 2.15 2.930(14) 149.2 1_655
N63 H63 O42 0.87 2.19 3.040(9) 165.1 1_655
O71 H71 O44 0.83 2.25 2.750(8) 119.5 .
O71A H71A O1W 0.83 2.31 2.897(9) 128.2 2_656
O81 H81 O42 0.83 2.62 3.068(10) 115.3 2_655
O81A H81A O33 0.83 2.20 3.014(10) 168.0 1_554
O1W H11W O41A 0.878(10) 2.22(3) 2.966(18) 142(3) .
O1W H11W O44 0.878(10) 2.27(2) 3.011(10) 142(3) .
O1W H11W O71 0.878(10) 2.59(3) 3.188(5) 126(3) .
O1W H12W O2W 0.858(10) 1.81(3) 2.538(6) 142(4) .
O1W H12W O23A 0.858(10) 2.31(3) 2.990(11) 136(3) 2_646
O2W H21W O41A 0.850(11) 2.15(9) 2.59(3) 111(7) .
O2W H22W O22 0.845(11) 2.48(4) 3.170(9) 140(6) 2_646
