#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:19:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557504.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_1557504
loop_
_publ_author_name
'Chen, Jian'
'Sekine, Yoshihiro'
'Okazawa, Atsushi'
'Sato, Hiroyasu'
'Kosaka, Wataru'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Chameleonic layered metal--organic frameworks with variable
 charge-ordered states triggered by temperature and guest molecules
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3610
_journal_page_last               3618
_journal_paper_doi               10.1039/D0SC00684J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C42 H56 Cl6 Fe2 N2 O12'
_chemical_formula_sum            'C42 H56 Cl6 Fe2 N2 O12'
_chemical_formula_weight         1105.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.859(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.8740(9)
_cell_length_b                   20.9284(16)
_cell_length_c                   12.2372(8)
_cell_measurement_reflns_used    1654
_cell_measurement_temperature    300
_cell_measurement_theta_max      67.15
_cell_measurement_theta_min      4.22
_cell_volume                     2725.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16308
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         4.225
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.432
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2831
_reflns_number_total             4950
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0sc00684j2.cif
_cod_data_source_block           Fe2CA3(NPr4)2-dry-300K
_cod_depositor_comments
;Adding full bibliography for 1557502--1557505.cif.

 Adding full bibliography for 1557502--1557505.cif.
;
_cod_database_code               1557504
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-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_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 0.95692(7) 0.68764(4) 0.51990(6) 0.0568(3) Uani 1 1 d . . . . .
Cl1 Cl 1.07052(13) 0.67443(7) 0.93607(10) 0.0717(4) Uani 1 1 d . . . . .
Cl2 Cl 1.33611(13) 0.82719(8) 0.60416(11) 0.0789(5) Uani 1 1 d . . . . .
Cl3 Cl 0.70706(13) 0.48031(7) 0.48661(14) 0.0820(5) Uani 1 1 d . . . . .
O1 O 1.0955(3) 0.75129(16) 0.5509(3) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.9884(3) 0.68765(16) 0.6872(3) 0.0604(9) Uani 1 1 d . . . . .
O3 O 1.3050(3) 0.75680(16) 0.9901(2) 0.0602(9) Uani 1 1 d . . . . .
O4 O 1.4194(3) 0.81272(17) 0.8529(3) 0.0612(9) Uani 1 1 d . . . . .
O5 O 0.8570(3) 0.60259(16) 0.5177(3) 0.0627(9) Uani 1 1 d . . . . .
O6 O 0.9046(3) 0.38173(17) 0.4797(3) 0.0652(9) Uani 1 1 d . . . . .
N1 N 0.6119(4) 0.6392(2) 0.7481(4) 0.0723(12) Uani 1 1 d . . . . .
C1 C 1.1517(4) 0.7530(2) 0.6540(4) 0.0517(12) Uani 1 1 d . . . . .
C2 C 1.0912(4) 0.7169(2) 0.7318(4) 0.0532(12) Uani 1 1 d . . . . .
C3 C 1.1425(5) 0.7164(2) 0.8447(4) 0.0556(12) Uani 1 1 d . . . . .
C4 C 1.2519(5) 0.7514(2) 0.8868(4) 0.0559(12) Uani 1 1 d . . . . .
C5 C 1.3154(5) 0.7853(2) 0.8080(4) 0.0529(12) Uani 1 1 d . . . . .
C6 C 1.2628(5) 0.7855(2) 0.6949(4) 0.0575(12) Uani 1 1 d . . . . .
C7 C 0.9167(4) 0.5521(3) 0.5071(4) 0.0545(12) Uani 1 1 d . . . . .
C8 C 0.8668(4) 0.4915(3) 0.4936(4) 0.0611(13) Uani 1 1 d . . . . .
C9 C 0.9422(5) 0.4387(3) 0.4883(4) 0.0575(13) Uani 1 1 d . . . . .
C10 C 0.7314(6) 0.6092(3) 0.8121(5) 0.091(2) Uani 1 1 d . . . . .
H10A H 0.8016 0.6288 0.7871 0.109 Uiso 1 1 calc R U . . .
H10B H 0.7394 0.6199 0.8904 0.109 Uiso 1 1 calc R U . . .
C11 C 0.7432(8) 0.5383(4) 0.8029(6) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.7378 0.5265 0.7254 0.134 Uiso 1 1 calc R U . . .
H11B H 0.6749 0.5175 0.8290 0.134 Uiso 1 1 calc R U . . .
C12 C 0.8680(9) 0.5159(4) 0.8721(10) 0.181(5) Uani 1 1 d . . . . .
H12A H 0.9350 0.5296 0.8373 0.217 Uiso 1 1 calc R U . . .
H12B H 0.8682 0.4701 0.8771 0.217 Uiso 1 1 calc R U . . .
H12C H 0.8797 0.5339 0.9457 0.217 Uiso 1 1 calc R U . . .
C13 C 0.6049(6) 0.6278(3) 0.6255(4) 0.0766(16) Uani 1 1 d . . . . .
H13A H 0.6852 0.6397 0.6088 0.092 Uiso 1 1 calc R U . . .
H13B H 0.5944 0.5823 0.6120 0.092 Uiso 1 1 calc R U . . .
C14 C 0.5044(6) 0.6615(3) 0.5443(5) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.5171 0.7073 0.5506 0.109 Uiso 1 1 calc R U . . .
H14B H 0.4227 0.6516 0.5602 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5098(7) 0.6396(4) 0.4271(5) 0.106(2) Uani 1 1 d . . . . .
H15A H 0.4557 0.6661 0.3736 0.127 Uiso 1 1 calc R U . . .
H15B H 0.4825 0.5960 0.4173 0.127 Uiso 1 1 calc R U . . .
H15C H 0.5944 0.6430 0.4162 0.127 Uiso 1 1 calc R U . . .
C16 C 0.4961(7) 0.6090(3) 0.7791(6) 0.096(2) Uani 1 1 d . . . . .
H16A H 0.4226 0.6314 0.7386 0.116 Uiso 1 1 calc R U . . .
H16B H 0.4904 0.5652 0.7528 0.116 Uiso 1 1 calc R U . . .
C17 C 0.4894(9) 0.6084(4) 0.9002(7) 0.130(3) Uani 1 1 d . . . . .
H17A H 0.5636 0.5876 0.9427 0.156 Uiso 1 1 calc R U . . .
H17B H 0.4885 0.6520 0.9269 0.156 Uiso 1 1 calc R U . . .
C18 C 0.3749(10) 0.5744(4) 0.9195(10) 0.174(5) Uani 1 1 d . . . . .
H18A H 0.3879 0.5291 0.9171 0.208 Uiso 1 1 calc R U . . .
H18B H 0.3040 0.5862 0.8624 0.208 Uiso 1 1 calc R U . . .
H18C H 0.3592 0.5861 0.9912 0.208 Uiso 1 1 calc R U . . .
C19 C 0.6118(6) 0.7096(3) 0.7762(5) 0.0808(17) Uani 1 1 d . . . . .
H19A H 0.5317 0.7276 0.7395 0.097 Uiso 1 1 calc R U . . .
H19B H 0.6178 0.7139 0.8560 0.097 Uiso 1 1 calc R U . . .
C20 C 0.7146(6) 0.7485(3) 0.7441(5) 0.0835(18) Uani 1 1 d . . . . .
H20A H 0.7154 0.7415 0.6658 0.100 Uiso 1 1 calc R U . . .
H20B H 0.7951 0.7350 0.7879 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6946(6) 0.8195(3) 0.7641(6) 0.097(2) Uani 1 1 d . . . . .
H21A H 0.7598 0.8439 0.7415 0.116 Uiso 1 1 calc R U . . .
H21B H 0.6969 0.8265 0.8420 0.116 Uiso 1 1 calc R U . . .
H21C H 0.6144 0.8326 0.7213 0.116 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe -1.1336 3.1974
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
O1 Fe1 O3 102.21(15) . 4_575 ?
O1 Fe1 O4 100.66(14) . 4_575 ?
O3 Fe1 O4 80.08(13) 4_575 4_575 ?
O1 Fe1 O2 80.88(13) . . ?
O3 Fe1 O2 98.50(14) 4_575 . ?
O4 Fe1 O2 178.07(14) 4_575 . ?
O1 Fe1 O5 161.42(14) . . ?
O3 Fe1 O5 94.90(14) 4_575 . ?
O4 Fe1 O5 89.28(14) 4_575 . ?
O2 Fe1 O5 89.55(14) . . ?
O1 Fe1 O6 86.98(15) . 3_766 ?
O3 Fe1 O6 167.32(13) 4_575 3_766 ?
O4 Fe1 O6 89.73(14) 4_575 3_766 ?
O2 Fe1 O6 91.51(14) . 3_766 ?
O5 Fe1 O6 77.32(14) . 3_766 ?
C1 O1 Fe1 113.3(3) . . ?
C2 O2 Fe1 112.5(3) . . ?
C4 O3 Fe1 114.8(3) . 4_676 ?
C5 O4 Fe1 114.4(3) . 4_676 ?
C7 O5 Fe1 116.0(3) . . ?
C9 O6 Fe1 115.9(3) . 3_766 ?
C13 N1 C10 108.3(5) . . ?
C13 N1 C19 112.3(5) . . ?
C10 N1 C19 109.1(5) . . ?
C13 N1 C16 107.9(5) . . ?
C10 N1 C16 111.4(5) . . ?
C19 N1 C16 107.9(5) . . ?
O1 C1 C6 124.9(4) . . ?
O1 C1 C2 115.8(4) . . ?
C6 C1 C2 119.3(4) . . ?
O2 C2 C3 123.8(5) . . ?
O2 C2 C1 115.6(4) . . ?
C3 C2 C1 120.6(4) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 Cl1 120.5(4) . . ?
C4 C3 Cl1 119.4(3) . . ?
O3 C4 C3 125.7(5) . . ?
O3 C4 C5 115.1(4) . . ?
C3 C4 C5 119.1(4) . . ?
O4 C5 C6 125.0(5) . . ?
O4 C5 C4 115.0(4) . . ?
C6 C5 C4 120.0(4) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 Cl2 119.5(4) . . ?
C1 C6 Cl2 119.8(4) . . ?
O5 C7 C8 125.9(5) . . ?
O5 C7 C9 115.0(4) . 3_766 ?
C8 C7 C9 119.1(5) . 3_766 ?
C7 C8 C9 121.3(5) . . ?
C7 C8 Cl3 119.7(4) . . ?
C9 C8 Cl3 119.0(4) . . ?
O6 C9 C8 125.1(5) . . ?
O6 C9 C7 115.3(5) . 3_766 ?
C8 C9 C7 119.6(5) . 3_766 ?
C11 C10 N1 116.9(5) . . ?
C11 C10 H10A 108.1 . . ?
N1 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
N1 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C10 C11 C12 110.2(7) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 118.0(5) . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
N1 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C13 C14 C15 108.8(6) . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 117.4(6) . . ?
C17 C16 H16A 107.9 . . ?
N1 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
N1 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C18 C17 C16 111.8(8) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N1 115.7(5) . . ?
C20 C19 H19A 108.4 . . ?
N1 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
N1 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 110.3(6) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 O1 1.989(3) . ?
Fe1 O3 1.992(3) 4_575 ?
Fe1 O4 2.000(3) 4_575 ?
Fe1 O2 2.005(3) . ?
Fe1 O5 2.083(3) . ?
Fe1 O6 2.091(4) 3_766 ?
Cl1 C3 1.730(5) . ?
Cl2 C6 1.730(5) . ?
Cl3 C8 1.738(5) . ?
O1 C1 1.284(5) . ?
O2 C2 1.293(6) . ?
O3 C4 1.283(5) . ?
O3 Fe1 1.992(3) 4_676 ?
O4 C5 1.286(6) . ?
O4 Fe1 2.000(3) 4_676 ?
O5 C7 1.261(6) . ?
O6 C9 1.258(6) . ?
O6 Fe1 2.091(4) 3_766 ?
N1 C13 1.505(7) . ?
N1 C10 1.509(7) . ?
N1 C19 1.512(7) . ?
N1 C16 1.525(8) . ?
C1 C6 1.387(7) . ?
C1 C2 1.473(7) . ?
C2 C3 1.379(6) . ?
C3 C4 1.402(7) . ?
C4 C5 1.478(7) . ?
C5 C6 1.385(6) . ?
C7 C8 1.376(7) . ?
C7 C9 1.536(7) 3_766 ?
C8 C9 1.385(7) . ?
C9 C7 1.536(7) 3_766 ?
C10 C11 1.497(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.517(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.493(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.518(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.498(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.494(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.498(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.529(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C1 C6 169.4(4) . . . . ?
Fe1 O1 C1 C2 -10.1(5) . . . . ?
Fe1 O2 C2 C3 -171.1(4) . . . . ?
Fe1 O2 C2 C1 10.0(5) . . . . ?
O1 C1 C2 O2 -0.1(7) . . . . ?
C6 C1 C2 O2 -179.6(4) . . . . ?
O1 C1 C2 C3 -179.0(4) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
O2 C2 C3 C4 -177.7(5) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
O2 C2 C3 Cl1 0.7(7) . . . . ?
C1 C2 C3 Cl1 179.5(4) . . . . ?
Fe1 O3 C4 C3 -178.3(4) 4_676 . . . ?
Fe1 O3 C4 C5 2.1(5) 4_676 . . . ?
C2 C3 C4 O3 176.7(5) . . . . ?
Cl1 C3 C4 O3 -1.6(7) . . . . ?
C2 C3 C4 C5 -3.7(8) . . . . ?
Cl1 C3 C4 C5 178.0(4) . . . . ?
Fe1 O4 C5 C6 172.7(4) 4_676 . . . ?
Fe1 O4 C5 C4 -7.9(5) 4_676 . . . ?
O3 C4 C5 O4 3.9(7) . . . . ?
C3 C4 C5 O4 -175.7(4) . . . . ?
O3 C4 C5 C6 -176.6(4) . . . . ?
C3 C4 C5 C6 3.7(7) . . . . ?
O4 C5 C6 C1 178.3(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
O4 C5 C6 Cl2 -2.3(7) . . . . ?
C4 C5 C6 Cl2 178.3(4) . . . . ?
O1 C1 C6 C5 179.1(5) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
O1 C1 C6 Cl2 -0.4(7) . . . . ?
C2 C1 C6 Cl2 179.1(4) . . . . ?
Fe1 O5 C7 C8 -173.8(4) . . . . ?
Fe1 O5 C7 C9 7.1(5) . . . 3_766 ?
O5 C7 C8 C9 -176.6(5) . . . . ?
C9 C7 C8 C9 2.5(8) 3_766 . . . ?
O5 C7 C8 Cl3 1.6(8) . . . . ?
C9 C7 C8 Cl3 -179.3(4) 3_766 . . . ?
Fe1 O6 C9 C8 -177.7(4) 3_766 . . . ?
Fe1 O6 C9 C7 2.4(5) 3_766 . . 3_766 ?
C7 C8 C9 O6 177.6(5) . . . . ?
Cl3 C8 C9 O6 -0.7(7) . . . . ?
C7 C8 C9 C7 -2.5(8) . . . 3_766 ?
Cl3 C8 C9 C7 179.2(3) . . . 3_766 ?
C13 N1 C10 C11 -62.9(8) . . . . ?
C19 N1 C10 C11 174.7(6) . . . . ?
C16 N1 C10 C11 55.6(8) . . . . ?
N1 C10 C11 C12 -179.9(8) . . . . ?
C10 N1 C13 C14 -171.0(6) . . . . ?
C19 N1 C13 C14 -50.5(7) . . . . ?
C16 N1 C13 C14 68.3(7) . . . . ?
N1 C13 C14 C15 -176.3(5) . . . . ?
C13 N1 C16 C17 173.7(6) . . . . ?
C10 N1 C16 C17 55.0(8) . . . . ?
C19 N1 C16 C17 -64.7(8) . . . . ?
N1 C16 C17 C18 -176.9(7) . . . . ?
C13 N1 C19 C20 -57.2(7) . . . . ?
C10 N1 C19 C20 62.8(7) . . . . ?
C16 N1 C19 C20 -176.0(5) . . . . ?
N1 C19 C20 C21 173.2(5) . . . . ?
