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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/34/4343415.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_4343415
loop_
_publ_author_name
'Li, Jianfeng'
'Noll, Bruce C.'
'Schulz, Charles E.'
'Scheidt, W. Robert'
_publ_section_title
;
 Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6472
_journal_page_last               6485
_journal_paper_doi               10.1021/acs.inorgchem.5b00780
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C58 H51 Fe K N6 O6, 3(C H2 Cl2) '
_chemical_formula_sum            'C61 H57 Cl6 Fe K N6 O6'
_chemical_formula_weight         1277.77
_chemical_name_common            '[K.18-Crown][Fe(TPP)(CN)2]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.583(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9810(6)
_cell_length_b                   19.2098(9)
_cell_length_c                   24.3751(12)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     5993.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.591
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       needle
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         13695
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0641
_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)+(0.0872P)²+5.4783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9755
_reflns_number_total             13695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00780_si_002.cif
_cod_data_source_block           bcn1581
_cod_depositor_comments
'Adding full bibliography for 4343414--4343420.cif.'
_cod_database_code               4343415
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe1 Fe 0.08796(3) 0.87136(2) 0.25638(2) 0.01683(12) Uani 1 1 d . . . . .
K1 K -0.05766(6) 1.11057(4) 0.35889(3) 0.02674(17) Uani 1 1 d . . . . .
N1 N 0.0802(2) 0.80858(13) 0.32099(10) 0.0185(5) Uani 1 1 d . . . . .
N2 N -0.0668(2) 0.86859(13) 0.23478(10) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.09512(19) 0.93318(13) 0.19051(10) 0.0177(5) Uani 1 1 d . . . . .
N4 N 0.2430(2) 0.87572(13) 0.27858(10) 0.0188(5) Uani 1 1 d . . . . .
N5 N 0.0634(3) 0.99063(15) 0.34120(13) 0.0327(7) Uani 1 1 d . . . . .
N6 N 0.1248(2) 0.74613(15) 0.17917(12) 0.0314(7) Uani 1 1 d . . . . .
C(A1 C 0.1616(2) 0.78417(16) 0.35981(12) 0.0194(6) Uani 1 1 d . . . . .
C(A2 C -0.0092(2) 0.78778(16) 0.33970(12) 0.0198(6) Uani 1 1 d . . . . .
C(A3 C -0.1368(3) 0.84158(17) 0.26612(13) 0.0224(6) Uani 1 1 d . . . . .
C(A4 C -0.1272(2) 0.89643(17) 0.18793(13) 0.0217(6) Uani 1 1 d . . . . .
C(A5 C 0.0148(2) 0.95030(15) 0.14776(12) 0.0197(6) Uani 1 1 d . . . . .
C(A6 C 0.1852(2) 0.95840(15) 0.17447(12) 0.0193(6) Uani 1 1 d . . . . .
C(A7 C 0.3127(2) 0.90969(16) 0.25098(12) 0.0202(6) Uani 1 1 d . . . . .
C(A8 C 0.3038(2) 0.84281(16) 0.32305(12) 0.0194(6) Uani 1 1 d . . . . .
C(B1 C 0.1222(2) 0.74476(16) 0.40222(12) 0.0209(6) Uani 1 1 d . . . . .
H(B1 H 0.1625 0.7213 0.4328 0.025 Uiso 1 1 calc R U . . .
C(B2 C 0.0166(3) 0.74761(16) 0.39004(13) 0.0227(7) Uani 1 1 d . . . . .
H(B2 H -0.0313 0.7270 0.4107 0.027 Uiso 1 1 calc R U . . .
C(B3 C -0.2427(3) 0.85311(18) 0.23831(13) 0.0259(7) Uani 1 1 d . . . . .
H(B3 H -0.3049 0.8401 0.2514 0.031 Uiso 1 1 calc R U . . .
C(B4 C -0.2363(3) 0.88598(18) 0.19012(13) 0.0263(7) Uani 1 1 d . . . . .
H(B4 H -0.2934 0.8997 0.1626 0.032 Uiso 1 1 calc R U . . .
C(B5 C 0.0565(3) 0.98788(16) 0.10480(13) 0.0211(6) Uani 1 1 d . . . . .
H(B5 H 0.0178 1.0053 0.0711 0.025 Uiso 1 1 calc R U . . .
C(B6 C 0.1602(3) 0.99352(16) 0.12166(13) 0.0223(6) Uani 1 1 d . . . . .
H(B6 H 0.2082 1.0164 0.1023 0.027 Uiso 1 1 calc R U . . .
C(B7 C 0.4180(3) 0.89877(17) 0.27898(13) 0.0234(7) Uani 1 1 d . . . . .
H(B7 H 0.4797 0.9168 0.2682 0.028 Uiso 1 1 calc R U . . .
C(B8 C 0.4124(3) 0.85804(17) 0.32341(13) 0.0228(7) Uani 1 1 d . . . . .
H(B8 H 0.4695 0.8423 0.3500 0.027 Uiso 1 1 calc R U . . .
C(M1 C -0.1115(2) 0.80494(16) 0.31574(12) 0.0207(6) Uani 1 1 d . . . . .
C(M2 C -0.0902(2) 0.93193(16) 0.14512(12) 0.0193(6) Uani 1 1 d . . . . .
C(M3 C 0.2870(2) 0.94748(15) 0.20159(12) 0.0197(6) Uani 1 1 d . . . . .
C(M4 C 0.2672(2) 0.79993(16) 0.36179(12) 0.0192(6) Uani 1 1 d . . . . .
C1 C -0.1983(2) 0.78696(18) 0.34680(12) 0.0237(7) Uani 1 1 d . . . . .
C2 C -0.2499(3) 0.84129(19) 0.36871(13) 0.0273(7) Uani 1 1 d . . . . .
H2 H -0.2305 0.8881 0.3631 0.033 Uiso 1 1 calc R U . . .
C3 C -0.3300(3) 0.8273(2) 0.39892(14) 0.0314(8) Uani 1 1 d . . . . .
H3 H -0.3653 0.8646 0.4135 0.038 Uiso 1 1 calc R U . . .
C4 C -0.3576(3) 0.7596(2) 0.40747(14) 0.0325(8) Uani 1 1 d . . . . .
H4 H -0.4124 0.7501 0.4278 0.039 Uiso 1 1 calc R U . . .
C5 C -0.3061(3) 0.7051(2) 0.38666(14) 0.0333(8) Uani 1 1 d . . . . .
H5 H -0.3249 0.6583 0.3931 0.040 Uiso 1 1 calc R U . . .
C6 C -0.2266(3) 0.71901(19) 0.35628(14) 0.0284(7) Uani 1 1 d . . . . .
H6 H -0.1915 0.6815 0.3419 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1670(2) 0.94775(16) 0.09336(12) 0.0189(6) Uani 1 1 d . . . . .
C8 C -0.1809(3) 1.01473(17) 0.07053(13) 0.0240(7) Uani 1 1 d . . . . .
H8 H -0.1420 1.0526 0.0885 0.029 Uiso 1 1 calc R U . . .
C9 C -0.2515(3) 1.0262(2) 0.02164(14) 0.0301(8) Uani 1 1 d . . . . .
H9 H -0.2600 1.0717 0.0064 0.036 Uiso 1 1 calc R U . . .
C10 C -0.3092(3) 0.9718(2) -0.00471(14) 0.0324(8) Uani 1 1 d . . . . .
H10 H -0.3574 0.9799 -0.0379 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2966(3) 0.9057(2) 0.01736(14) 0.0308(8) Uani 1 1 d . . . . .
H11 H -0.3363 0.8681 -0.0006 0.037 Uiso 1 1 calc R U . . .
C12 C -0.2256(3) 0.89395(18) 0.06603(13) 0.0251(7) Uani 1 1 d . . . . .
H12 H -0.2173 0.8481 0.0808 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3751(2) 0.97191(17) 0.17358(13) 0.0217(6) Uani 1 1 d . . . . .
C14 C 0.4146(3) 1.03857(18) 0.17966(15) 0.0316(8) Uani 1 1 d . . . . .
H14 H 0.3856 1.0711 0.2022 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4973(3) 1.0586(2) 0.15281(16) 0.0351(8) Uani 1 1 d . . . . .
H15 H 0.5238 1.1047 0.1569 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5406(3) 1.0114(2) 0.12037(14) 0.0306(8) Uani 1 1 d . . . . .
H16 H 0.5975 1.0247 0.1027 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5011(3) 0.9453(2) 0.11392(13) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.5303 0.9129 0.0913 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4184(3) 0.92512(19) 0.14019(13) 0.0277(7) Uani 1 1 d . . . . .
H18 H 0.3914 0.8792 0.1353 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3426(2) 0.77241(16) 0.41048(12) 0.0207(6) Uani 1 1 d . . . . .
C20 C 0.3906(3) 0.81882(17) 0.45127(13) 0.0242(7) Uani 1 1 d . . . . .
H20 H 0.3795 0.8674 0.4461 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4543(3) 0.79461(18) 0.49933(13) 0.0271(7) Uani 1 1 d . . . . .
H21 H 0.4861 0.8264 0.5269 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4708(3) 0.72367(19) 0.50635(13) 0.0272(7) Uani 1 1 d . . . . .
H22 H 0.5131 0.7068 0.5392 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4261(3) 0.67715(17) 0.46590(13) 0.0248(7) Uani 1 1 d . . . . .
H23 H 0.4392 0.6287 0.4707 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3619(2) 0.70160(17) 0.41805(13) 0.0234(7) Uani 1 1 d . . . . .
H24 H 0.3312 0.6695 0.3904 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0731(2) 0.94897(17) 0.30844(13) 0.0227(7) Uani 1 1 d . . . . .
C26 C 0.1087(2) 0.79155(16) 0.20809(13) 0.0215(6) Uani 1 1 d . . . . .
C27 C -0.0120(5) 1.1091(2) 0.51085(17) 0.0556(14) Uani 1 1 d . . . . .
H27A H 0.0148 1.1280 0.5483 0.067 Uiso 1 1 calc R U . . .
H27B H 0.0126 1.0605 0.5095 0.067 Uiso 1 1 calc R U . . .
C28 C -0.1264(5) 1.1105(2) 0.50096(19) 0.0566(13) Uani 1 1 d . . . . .
H28A H -0.1531 1.0862 0.5315 0.068 Uiso 1 1 calc R U . . .
H28B H -0.1513 1.1593 0.4998 0.068 Uiso 1 1 calc R U . . .
C29 C -0.2749(4) 1.0870(3) 0.4335(2) 0.0627(15) Uani 1 1 d . . . . .
H29A H -0.2906 1.1372 0.4282 0.075 Uiso 1 1 calc R U . A 1
H29B H -0.3115 1.0696 0.4634 0.075 Uiso 1 1 calc R U . A 1
O1 O 0.0279(2) 1.15000(14) 0.46927(11) 0.0435(7) Uani 1 1 d . . . . .
O2 O -0.1638(3) 1.07719(16) 0.44954(13) 0.0557(9) Uani 1 1 d . . . . .
O3A O -0.2728(3) 1.07839(18) 0.33424(14) 0.0368(8) Uani 0.817(3) 1 d D . P B 1
O4A O -0.1446(2) 1.07709(16) 0.25095(12) 0.0331(8) Uani 0.817(3) 1 d . . P B 1
O5A O 0.0479(3) 1.15348(19) 0.27249(14) 0.0322(8) Uani 0.817(3) 1 d . . P B 1
O6A O 0.1520(3) 1.15993(18) 0.38566(14) 0.0326(8) Uani 0.817(3) 1 d . . P B 1
C30A C -0.3143(4) 1.0469(3) 0.3785(2) 0.0439(12) Uani 0.817(3) 1 d D . P B 1
H30A H -0.2919 0.9977 0.3824 0.053 Uiso 0.817(3) 1 calc R U P B 1
H30B H -0.3916 1.0481 0.3703 0.053 Uiso 0.817(3) 1 calc R U P B 1
C31A C -0.2975(4) 1.0392(3) 0.2837(2) 0.0404(12) Uani 0.817(3) 1 d . . P B 1
H31A H -0.3741 1.0338 0.2736 0.049 Uiso 0.817(3) 1 calc R U P B 1
H31B H -0.2658 0.9923 0.2888 0.049 Uiso 0.817(3) 1 calc R U P B 1
C32A C -0.2557(4) 1.0771(3) 0.2386(2) 0.0397(12) Uani 0.817(3) 1 d . . P B 1
H32A H -0.2793 1.0540 0.2024 0.048 Uiso 0.817(3) 1 calc R U P B 1
H32B H -0.2820 1.1256 0.2361 0.048 Uiso 0.817(3) 1 calc R U P B 1
C33A C -0.1006(5) 1.1143(3) 0.21050(19) 0.0362(11) Uani 0.817(3) 1 d . . P B 1
H33A H -0.1245 1.1633 0.2095 0.043 Uiso 0.817(3) 1 calc R U P B 1
H33B H -0.1241 1.0936 0.1733 0.043 Uiso 0.817(3) 1 calc R U P B 1
C34A C 0.0162(4) 1.1118(2) 0.22424(18) 0.0353(11) Uani 0.817(3) 1 d . . P B 1
H34A H 0.0399 1.0632 0.2315 0.042 Uiso 0.817(3) 1 calc R U P B 1
H34B H 0.0473 1.1299 0.1927 0.042 Uiso 0.817(3) 1 calc R U P B 1
C35A C 0.1566(4) 1.1562(3) 0.2878(2) 0.0370(12) Uani 0.817(3) 1 d . . P B 1
H35A H 0.1883 1.1779 0.2577 0.044 Uiso 0.817(3) 1 calc R U P B 1
H35B H 0.1853 1.1087 0.2944 0.044 Uiso 0.817(3) 1 calc R U P B 1
C36A C 0.1809(4) 1.1988(3) 0.3400(2) 0.0357(11) Uani 0.817(3) 1 d . . P B 1
H36A H 0.2564 1.2098 0.3478 0.043 Uiso 0.817(3) 1 calc R U P B 1
H36B H 0.1416 1.2432 0.3354 0.043 Uiso 0.817(3) 1 calc R U P B 1
O3B O -0.2449(12) 1.0398(8) 0.3643(6) 0.033(3) Uani 0.183(3) 1 d . . P B 2
O4B O -0.2249(14) 1.0969(8) 0.2627(6) 0.031(4) Uani 0.183(3) 1 d . . P B 2
O5B O -0.0093(15) 1.1335(8) 0.2614(7) 0.034(4) Uani 0.183(3) 1 d . . P B 2
O6B O 0.1383(14) 1.1562(10) 0.3603(7) 0.0326(8) Uani 0.183(3) 1 d . . P B 2
C30B C -0.286(2) 1.0273(13) 0.4149(11) 0.0439(12) Uani 0.183(3) 1 d . . P B 2
H30C H -0.3605 1.0128 0.4076 0.053 Uiso 0.183(3) 1 calc R U P B 2
H30D H -0.2445 0.9928 0.4394 0.053 Uiso 0.183(3) 1 calc R U P B 2
C31B C -0.3078(18) 1.0210(13) 0.3158(9) 0.0404(12) Uani 0.183(3) 1 d D . P B 2
H31C H -0.3693 1.0522 0.3092 0.049 Uiso 0.183(3) 1 calc R U P B 2
H31D H -0.3333 0.9729 0.3194 0.049 Uiso 0.183(3) 1 calc R U P B 2
C32B C -0.2516(19) 1.0247(13) 0.2676(9) 0.0397(12) Uani 0.183(3) 1 d D . P B 2
H32C H -0.1878 0.9955 0.2741 0.048 Uiso 0.183(3) 1 calc R U P B 2
H32D H -0.2970 1.0084 0.2332 0.048 Uiso 0.183(3) 1 calc R U P B 2
C33B C -0.1789(19) 1.1093(11) 0.2142(8) 0.0362(11) Uani 0.183(3) 1 d . . P B 2
H33C H -0.1889 1.1590 0.2040 0.043 Uiso 0.183(3) 1 calc R U P B 2
H33D H -0.2175 1.0815 0.1833 0.043 Uiso 0.183(3) 1 calc R U P B 2
C34B C -0.064(2) 1.0924(14) 0.2192(10) 0.0353(11) Uani 0.183(3) 1 d . . P B 2
H34C H -0.0522 1.0425 0.2282 0.042 Uiso 0.183(3) 1 calc R U P B 2
H34D H -0.0399 1.1021 0.1836 0.042 Uiso 0.183(3) 1 calc R U P B 2
C35B C 0.099(2) 1.1293(13) 0.2622(9) 0.0370(12) Uani 0.183(3) 1 d . . P B 2
H35C H 0.1162 1.1422 0.2254 0.044 Uiso 0.183(3) 1 calc R U P B 2
H35D H 0.1244 1.0815 0.2714 0.044 Uiso 0.183(3) 1 calc R U P B 2
C36B C 0.149(2) 1.1810(14) 0.3072(13) 0.0357(11) Uani 0.183(3) 1 d . . P B 2
H36C H 0.2239 1.1869 0.3051 0.043 Uiso 0.183(3) 1 calc R U P B 2
H36D H 0.1145 1.2270 0.3008 0.043 Uiso 0.183(3) 1 calc R U P B 2
C37 C 0.1704(4) 1.1962(3) 0.4353(2) 0.0568(13) Uani 1 1 d . . . . .
H37A H 0.1319 1.2409 0.4312 0.068 Uiso 1 1 calc R U . B 1
H37B H 0.2459 1.2067 0.4453 0.068 Uiso 1 1 calc R U . B 1
C38 C 0.1364(4) 1.1549(3) 0.4796(2) 0.0599(13) Uani 1 1 d . . . . .
H38 H 0.1812 1.1347 0.5103 0.072 Uiso 1 1 calc R U . . .
C39 C 0.0876(3) 0.8127(2) 0.06086(16) 0.0366(9) Uani 1 1 d . . . . .
H39A H 0.0855 0.8379 0.0961 0.044 Uiso 1 1 calc R U . . .
H39B H 0.0554 0.7664 0.0637 0.044 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21859(8) 0.80168(5) 0.05224(4) 0.0381(2) Uani 1 1 d . . . . .
Cl2 Cl 0.01319(8) 0.85966(5) 0.00479(4) 0.0385(2) Uani 1 1 d . . . . .
C40 C 0.3220(3) 0.0250(2) 0.38075(19) 0.0465(10) Uani 1 1 d . . . . .
H40A H 0.3172 -0.0233 0.3666 0.056 Uiso 1 1 calc R U . . .
H40B H 0.2501 0.0435 0.3779 0.056 Uiso 1 1 calc R U . . .
Cl3 Cl 0.39233(10) 0.07605(7) 0.33966(8) 0.0797(5) Uani 1 1 d . . . . .
Cl4 Cl 0.38263(13) 0.02511(7) 0.45102(7) 0.0780(5) Uani 1 1 d . . . . .
C41 C 0.4005(4) 0.7674(2) 0.70371(17) 0.0476(10) Uani 1 1 d . . . . .
H41A H 0.3435 0.8022 0.6975 0.057 Uiso 1 1 calc R U . C 1
H41B H 0.3699 0.7218 0.7109 0.057 Uiso 1 1 calc R U . C 1
Cl5A Cl 0.4931(3) 0.7917(2) 0.76064(18) 0.0532(9) Uani 0.824(6) 1 d . . P D 1
Cl6A Cl 0.4626(2) 0.76172(11) 0.64286(6) 0.0576(8) Uani 0.824(6) 1 d . . P D 1
Cl5B Cl 0.5208(15) 0.7794(10) 0.7553(9) 0.047(3) Uani 0.176(6) 1 d . . P D 2
Cl6B Cl 0.3979(7) 0.7885(4) 0.6407(2) 0.041(2) Uani 0.176(6) 1 d . . P D 2
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C26 Fe1 C25 176.61(13) . .
C26 Fe1 N2 93.06(12) . .
C25 Fe1 N2 89.32(12) . .
C26 Fe1 N4 87.86(12) . .
C25 Fe1 N4 89.76(12) . .
N2 Fe1 N4 179.04(11) . .
C26 Fe1 N1 91.78(11) . .
C25 Fe1 N1 85.78(11) . .
N2 Fe1 N1 90.63(10) . .
N4 Fe1 N1 89.58(10) . .
C26 Fe1 N3 87.35(11) . .
C25 Fe1 N3 95.11(11) . .
N2 Fe1 N3 89.05(10) . .
N4 Fe1 N3 90.75(10) . .
N1 Fe1 N3 179.05(11) . .
O5B K1 O6B 65.3(5) . .
O5B K1 O3B 118.0(5) . .
O6B K1 O3B 169.5(5) . .
O4A K1 O5A 61.88(11) . .
O4A K1 O3A 60.89(10) . .
O5A K1 O3A 119.40(11) . .
O5B K1 O1 135.0(5) . .
O6B K1 O1 71.4(4) . .
O4A K1 O1 177.81(9) . .
O3B K1 O1 106.9(3) . .
O5A K1 O1 117.91(11) . .
O3A K1 O1 118.49(10) . .
O5B K1 N6 69.8(3) . 2
O6B K1 N6 86.8(4) . 2
O4A K1 N6 81.28(9) . 2
O3B K1 N6 103.7(3) . 2
O5A K1 N6 69.53(9) . 2
O3A K1 N6 83.86(10) . 2
O1 K1 N6 96.59(9) . 2
O4A K1 O6A 121.23(10) . .
O5A K1 O6A 60.67(11) . .
O3A K1 O6A 173.09(10) . .
O1 K1 O6A 59.11(10) . .
N6 K1 O6A 89.95(10) 2 .
O5B K1 N5 77.1(3) . .
O6B K1 N5 73.9(4) . .
O4A K1 N5 79.42(9) . .
O3B K1 N5 96.8(3) . .
O5A K1 N5 77.04(10) . .
O3A K1 N5 109.86(10) . .
O1 K1 N5 102.70(9) . .
N6 K1 N5 146.30(9) 2 .
O6A K1 N5 77.02(10) . .
O5B K1 O2 164.9(5) . .
O6B K1 O2 129.8(4) . .
O4A K1 O2 120.68(10) . .
O3B K1 O2 47.5(3) . .
O5A K1 O2 175.84(10) . .
O3A K1 O2 61.96(10) . .
O1 K1 O2 59.39(9) . .
N6 K1 O2 107.17(9) 2 .
O6A K1 O2 117.44(10) . .
N5 K1 O2 106.42(9) . .
O5B K1 O4B 62.8(5) . .
O6B K1 O4B 127.8(5) . .
O3B K1 O4B 57.5(4) . .
O1 K1 O4B 154.6(3) . .
N6 K1 O4B 71.1(3) 2 .
N5 K1 O4B 99.2(3) . .
O2 K1 O4B 102.1(3) . .
C(A2 N1 C(A1 105.5(2) . .
C(A2 N1 Fe1 126.4(2) . .
C(A1 N1 Fe1 127.8(2) . .
C(A4 N2 C(A3 105.5(3) . .
C(A4 N2 Fe1 128.1(2) . .
C(A3 N2 Fe1 126.3(2) . .
C(A6 N3 C(A5 105.7(2) . .
C(A6 N3 Fe1 125.9(2) . .
C(A5 N3 Fe1 127.7(2) . .
C(A7 N4 C(A8 105.3(2) . .
C(A7 N4 Fe1 127.0(2) . .
C(A8 N4 Fe1 127.7(2) . .
C25 N5 K1 142.2(3) . .
C26 N6 K1 143.8(2) . 2_545
N1 C(A1 C(M4 125.9(3) . .
N1 C(A1 C(B1 110.3(3) . .
C(M4 C(A1 C(B1 123.5(3) . .
N1 C(A2 C(M1 126.0(3) . .
N1 C(A2 C(B2 110.4(3) . .
C(M1 C(A2 C(B2 123.5(3) . .
N2 C(A3 C(M1 126.0(3) . .
N2 C(A3 C(B3 110.2(3) . .
C(M1 C(A3 C(B3 123.7(3) . .
N2 C(A4 C(M2 126.0(3) . .
N2 C(A4 C(B4 110.0(3) . .
C(M2 C(A4 C(B4 123.9(3) . .
N3 C(A5 C(M2 125.5(3) . .
N3 C(A5 C(B5 109.7(3) . .
C(M2 C(A5 C(B5 124.8(3) . .
N3 C(A6 C(M3 126.5(3) . .
N3 C(A6 C(B6 110.0(3) . .
C(M3 C(A6 C(B6 123.3(3) . .
N4 C(A7 C(M3 125.7(3) . .
N4 C(A7 C(B7 110.4(3) . .
C(M3 C(A7 C(B7 123.8(3) . .
N4 C(A8 C(M4 125.9(3) . .
N4 C(A8 C(B8 110.1(3) . .
C(M4 C(A8 C(B8 124.1(3) . .
C(B2 C(B1 C(A1 106.8(3) . .
C(B2 C(B1 H(B1 126.6 . .
C(A1 C(B1 H(B1 126.6 . .
C(B1 C(B2 C(A2 107.0(3) . .
C(B1 C(B2 H(B2 126.5 . .
C(A2 C(B2 H(B2 126.5 . .
C(B4 C(B3 C(A3 106.8(3) . .
C(B4 C(B3 H(B3 126.6 . .
C(A3 C(B3 H(B3 126.6 . .
C(B3 C(B4 C(A4 107.5(3) . .
C(B3 C(B4 H(B4 126.2 . .
C(A4 C(B4 H(B4 126.2 . .
C(B6 C(B5 C(A5 107.1(3) . .
C(B6 C(B5 H(B5 126.4 . .
C(A5 C(B5 H(B5 126.4 . .
C(B5 C(B6 C(A6 107.5(3) . .
C(B5 C(B6 H(B6 126.3 . .
C(A6 C(B6 H(B6 126.3 . .
C(B8 C(B7 C(A7 107.0(3) . .
C(B8 C(B7 H(B7 126.5 . .
C(A7 C(B7 H(B7 126.5 . .
C(B7 C(B8 C(A8 107.3(3) . .
C(B7 C(B8 H(B8 126.4 . .
C(A8 C(B8 H(B8 126.4 . .
C(A3 C(M1 C(A2 123.6(3) . .
C(A3 C(M1 C1 117.8(3) . .
C(A2 C(M1 C1 118.4(3) . .
C(A4 C(M2 C(A5 122.8(3) . .
C(A4 C(M2 C7 117.6(3) . .
C(A5 C(M2 C7 119.5(3) . .
C(A6 C(M3 C(A7 124.0(3) . .
C(A6 C(M3 C13 118.1(3) . .
C(A7 C(M3 C13 117.6(3) . .
C(A8 C(M4 C(A1 123.2(3) . .
C(A8 C(M4 C19 119.5(3) . .
C(A1 C(M4 C19 117.2(3) . .
C6 C1 C2 118.9(3) . .
C6 C1 C(M1 123.0(3) . .
C2 C1 C(M1 118.1(3) . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.5(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 119.7(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C1 C6 C5 120.7(3) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C12 C7 C8 118.0(3) . .
C12 C7 C(M2 119.1(3) . .
C8 C7 C(M2 122.9(3) . .
C9 C8 C7 120.5(3) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.7(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 120.0(3) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 121.4(3) . .
C7 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C14 C13 C18 118.9(3) . .
C14 C13 C(M3 122.6(3) . .
C18 C13 C(M3 118.5(3) . .
C13 C14 C15 120.3(3) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C15 119.6(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.6(3) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C13 C18 C17 120.4(3) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C24 C19 C20 118.6(3) . .
C24 C19 C(M4 121.9(3) . .
C20 C19 C(M4 119.4(3) . .
C21 C20 C19 121.0(3) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C20 119.3(3) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C23 C22 C21 120.6(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 120.6(3) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N5 C25 Fe1 175.4(3) . .
N6 C26 Fe1 177.0(3) . .
O1 C27 C28 110.3(4) . .
O1 C27 H27A 109.6 . .
C28 C27 H27A 109.6 . .
O1 C27 H27B 109.6 . .
C28 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
O2 C28 C27 109.0(4) . .
O2 C28 H28A 109.9 . .
C27 C28 H28A 109.9 . .
O2 C28 H28B 109.9 . .
C27 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
C30B C29 O2 91.8(13) . .
O2 C29 C30A 109.8(4) . .
O2 C29 H29A 109.7 . .
C30A C29 H29A 109.7 . .
O2 C29 H29B 109.7 . .
C30A C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C38 O1 C27 112.3(4) . .
C38 O1 K1 114.4(3) . .
C27 O1 K1 113.0(2) . .
C28 O2 C29 111.1(3) . .
C28 O2 C30B 138.3(8) . .
C29 O2 C30B 39.8(8) . .
C28 O2 K1 116.3(3) . .
C29 O2 K1 110.5(3) . .
C30B O2 K1 104.0(8) . .
C30A O3A C31A 111.8(4) . .
C30A O3A K1 114.8(3) . .
C31A O3A K1 111.7(3) . .
C33A O4A C32A 111.4(4) . .
C33A O4A K1 113.5(3) . .
C32A O4A K1 116.1(3) . .
C35A O5A C34A 112.3(4) . .
C35A O5A K1 114.0(3) . .
C34A O5A K1 110.0(3) . .
C37 O6A C36A 112.6(4) . .
C37 O6A K1 112.8(3) . .
C36A O6A K1 110.9(3) . .
O3A C30A C29 109.4(4) . .
O3A C30A H30A 109.8 . .
C29 C30A H30A 109.8 . .
O3A C30A H30B 109.8 . .
C29 C30A H30B 109.8 . .
H30A C30A H30B 108.2 . .
O3A C31A C32A 108.7(4) . .
O3A C31A H31A 110.0 . .
C32A C31A H31A 110.0 . .
O3A C31A H31B 110.0 . .
C32A C31A H31B 110.0 . .
H31A C31A H31B 108.3 . .
O4A C32A C31A 108.9(4) . .
O4A C32A H32A 109.9 . .
C31A C32A H32A 109.9 . .
O4A C32A H32B 109.9 . .
C31A C32A H32B 109.9 . .
H32A C32A H32B 108.3 . .
O4A C33A C34A 109.8(4) . .
O4A C33A H33A 109.7 . .
C34A C33A H33A 109.7 . .
O4A C33A H33B 109.7 . .
C34A C33A H33B 109.7 . .
H33A C33A H33B 108.2 . .
O5A C34A C33A 107.9(4) . .
O5A C34A H34A 110.1 . .
C33A C34A H34A 110.1 . .
O5A C34A H34B 110.1 . .
C33A C34A H34B 110.1 . .
H34A C34A H34B 108.4 . .
O5A C35A C36A 107.8(4) . .
O5A C35A H35A 110.1 . .
C36A C35A H35A 110.1 . .
O5A C35A H35B 110.1 . .
C36A C35A H35B 110.1 . .
H35A C35A H35B 108.5 . .
O6A C36A C35A 109.1(4) . .
O6A C36A H36A 109.9 . .
C35A C36A H36A 109.9 . .
O6A C36A H36B 109.9 . .
C35A C36A H36B 109.9 . .
H36A C36A H36B 108.3 . .
C31B O3B C30B 116.1(17) . .
C31B O3B K1 119.0(12) . .
C30B O3B K1 124.6(13) . .
C33B O4B C32B 111.5(16) . .
C33B O4B K1 106.9(13) . .
C32B O4B K1 100.2(11) . .
C34B O5B C35B 111.4(18) . .
C34B O5B K1 114.0(14) . .
C35B O5B K1 111.9(13) . .
C36B O6B K1 109.7(14) . .
C29 C30B O3B 97.0(17) . .
C29 C30B O2 48.5(9) . .
O3B C30B O2 83.9(12) . .
C29 C30B H30C 112.4 . .
O3B C30B H30C 112.4 . .
O2 C30B H30C 157.8 . .
C29 C30B H30D 112.4 . .
O3B C30B H30D 112.4 . .
O2 C30B H30D 74.9 . .
H30C C30B H30D 109.9 . .
O3B C31B C32B 111.7(18) . .
O3B C31B H31C 109.3 . .
C32B C31B H31C 109.3 . .
O3B C31B H31D 109.3 . .
C32B C31B H31D 109.3 . .
H31C C31B H31D 107.9 . .
O4B C32B C31B 105.5(19) . .
O4B C32B K1 55.8(10) . .
C31B C32B K1 85.1(13) . .
O4B C32B H32C 110.6 . .
C31B C32B H32C 110.6 . .
K1 C32B H32C 70.7 . .
O4B C32B H32D 110.6 . .
C31B C32B H32D 110.6 . .
K1 C32B H32D 162.5 . .
H32C C32B H32D 108.8 . .
O4B C33B C34B 116.1(18) . .
O4B C33B H33C 108.3 . .
C34B C33B H33C 108.3 . .
O4B C33B H33D 108.3 . .
C34B C33B H33D 108.3 . .
H33C C33B H33D 107.4 . .
O5B C34B C33B 108.3(19) . .
O5B C34B K1 44.0(10) . .
C33B C34B K1 85.4(12) . .
O5B C34B H34C 110.0 . .
C33B C34B H34C 110.0 . .
K1 C34B H34C 84.3 . .
O5B C34B H34D 110.0 . .
C33B C34B H34D 110.0 . .
K1 C34B H34D 154.0 . .
H34C C34B H34D 108.4 . .
O5B C35B C36B 106(2) . .
O5B C35B K1 45.4(9) . .
C36B C35B K1 78.6(13) . .
O5B C35B H35C 110.6 . .
C36B C35B H35C 110.6 . .
K1 C35B H35C 155.6 . .
O5B C35B H35D 110.6 . .
C36B C35B H35D 110.6 . .
K1 C35B H35D 87.7 . .
H35C C35B H35D 108.7 . .
O6B C36B C35B 110.0(19) . .
O6B C36B K1 47.6(11) . .
C35B C36B K1 75.2(12) . .
O6B C36B H36C 109.7 . .
C35B C36B H36C 109.7 . .
K1 C36B H36C 154.4 . .
O6B C36B H36D 109.7 . .
C35B C36B H36D 109.7 . .
K1 C36B H36D 92.8 . .
H36C C36B H36D 108.2 . .
O6A C37 C38 110.0(4) . .
O6A C37 H37A 109.7 . .
C38 C37 H37A 109.7 . .
O6A C37 H37B 109.7 . .
C38 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
O1 C38 C37 108.8(4) . .
O1 C38 H38 125.6 . .
C37 C38 H38 125.6 . .
Cl1 C39 Cl2 112.34(19) . .
Cl1 C39 H39A 109.1 . .
Cl2 C39 H39A 109.1 . .
Cl1 C39 H39B 109.1 . .
Cl2 C39 H39B 109.1 . .
H39A C39 H39B 107.9 . .
Cl3 C40 Cl4 111.2(2) . .
Cl3 C40 H40A 109.4 . .
Cl4 C40 H40A 109.4 . .
Cl3 C40 H40B 109.4 . .
Cl4 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
Cl5A C41 Cl6A 109.1(3) . .
Cl6B C41 Cl5B 120.4(7) . .
Cl5A C41 H41A 109.9 . .
Cl6A C41 H41A 109.9 . .
Cl5A C41 H41B 109.9 . .
Cl6A C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C26 1.978(3) .
Fe1 C25 1.988(3) .
Fe1 N2 1.991(3) .
Fe1 N4 1.997(3) .
Fe1 N1 2.000(2) .
Fe1 N3 2.012(2) .
K1 O5B 2.594(15) .
K1 O6B 2.686(19) .
K1 O4A 2.761(3) .
K1 O3B 2.808(14) .
K1 O5A 2.820(4) .
K1 O3A 2.825(3) .
K1 O1 2.838(3) .
K1 N6 2.852(3) 2
K1 O6A 2.853(4) .
K1 N5 2.861(3) .
K1 O2 2.864(3) .
K1 O4B 2.930(16) .
N1 C(A2 1.375(4) .
N1 C(A1 1.378(4) .
N2 C(A4 1.381(4) .
N2 C(A3 1.382(4) .
N3 C(A6 1.381(4) .
N3 C(A5 1.385(4) .
N4 C(A7 1.378(4) .
N4 C(A8 1.383(4) .
N5 C25 1.152(4) .
N6 C26 1.162(4) .
N6 K1 2.852(3) 2_545
C(A1 C(M4 1.397(4) .
C(A1 C(B1 1.442(4) .
C(A2 C(M1 1.398(4) .
C(A2 C(B2 1.441(4) .
C(A3 C(M1 1.391(4) .
C(A3 C(B3 1.445(5) .
C(A4 C(M2 1.397(4) .
C(A4 C(B4 1.440(4) .
C(A5 C(M2 1.399(4) .
C(A5 C(B5 1.449(4) .
C(A6 C(M3 1.392(4) .
C(A6 C(B6 1.442(4) .
C(A7 C(M3 1.398(4) .
C(A7 C(B7 1.437(4) .
C(A8 C(M4 1.395(4) .
C(A8 C(B8 1.437(4) .
C(B1 C(B2 1.354(4) .
C(B1 H(B1 0.9500 .
C(B2 H(B2 0.9500 .
C(B3 C(B4 1.348(4) .
C(B3 H(B3 0.9500 .
C(B4 H(B4 0.9500 .
C(B5 C(B6 1.345(5) .
C(B5 H(B5 0.9500 .
C(B6 H(B6 0.9500 .
C(B7 C(B8 1.348(4) .
C(B7 H(B7 0.9500 .
C(B8 H(B8 0.9500 .
C(M1 C1 1.499(4) .
C(M2 C7 1.503(4) .
C(M3 C13 1.501(4) .
C(M4 C19 1.503(4) .
C1 C6 1.386(5) .
C1 C2 1.394(5) .
C2 C3 1.397(5) .
C2 H2 0.9500 .
C3 C4 1.375(5) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 C6 1.392(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.387(5) .
C7 C8 1.402(4) .
C8 C9 1.395(5) .
C8 H8 0.9500 .
C9 C10 1.380(5) .
C9 H9 0.9500 .
C10 C11 1.378(5) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.378(5) .
C13 C18 1.393(5) .
C14 C15 1.402(5) .
C14 H14 0.9500 .
C15 C16 1.383(5) .
C15 H15 0.9500 .
C16 C17 1.367(5) .
C16 H16 0.9500 .
C17 C18 1.393(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.390(4) .
C19 C20 1.402(5) .
C20 C21 1.397(5) .
C20 H20 0.9500 .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 C23 1.384(5) .
C22 H22 0.9500 .
C23 C24 1.397(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C27 O1 1.444(5) .
C27 C28 1.465(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O2 1.419(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30B 1.23(2) .
C29 O2 1.443(6) .
C29 C30A 1.558(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O1 C38 1.393(6) .
O2 C30B 1.93(3) .
O3A C30A 1.418(6) .
O3A C31A 1.434(6) .
O4A C33A 1.413(6) .
O4A C32A 1.423(6) .
O5A C35A 1.400(7) .
O5A C34A 1.426(6) .
O6A C37 1.383(6) .
O6A C36A 1.440(6) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A C32A 1.493(8) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A C34A 1.499(8) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A C36A 1.503(7) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
O3B C31B 1.37(3) .
O3B C30B 1.45(3) .
O4B C33B 1.43(3) .
O4B C32B 1.44(3) .
O5B C34B 1.39(3) .
O5B C35B 1.40(3) .
O6B C36B 1.41(3) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B C32B 1.486(18) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B C34B 1.51(3) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B C36B 1.54(4) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37 C38 1.466(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38 0.9500 .
C39 Cl1 1.761(4) .
C39 Cl2 1.782(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 Cl3 1.761(4) .
C40 Cl4 1.762(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 Cl6B 1.582(7) .
C41 Cl5A 1.742(6) .
C41 Cl6A 1.805(5) .
C41 Cl5B 1.85(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139143223
