#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:19:19 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557503.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_1557503
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                 101.413(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.8660(10)
_cell_length_b                   21.1945(18)
_cell_length_c                   12.2707(9)
_cell_measurement_reflns_used    1227
_cell_measurement_temperature    335
_cell_measurement_theta_max      56.57
_cell_measurement_theta_min      4.16
_cell_volume                     2770.1(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      335
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0986
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16591
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         4.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.312
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.129
_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    1.325
_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         0.26
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1156P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2353
_reflns_number_total             5042
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0sc00684j2.cif
_cod_data_source_block           Fe2CA3(NPr4)2-dry-335K
_cod_depositor_comments
;Adding full bibliography for 1557502--1557505.cif.

 Adding full bibliography for 1557502--1557505.cif.
;
_cod_database_code               1557503
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 0.95697(9) 0.68556(5) 0.51715(7) 0.0753(4) Uani 1 1 d . . . . .
Cl1 Cl 1.07117(17) 0.67513(8) 0.93506(13) 0.0933(6) Uani 1 1 d . . . . .
Cl2 Cl 1.33398(17) 0.82747(9) 0.60012(13) 0.1026(6) Uani 1 1 d . . . . .
Cl3 Cl 0.70668(16) 0.48093(9) 0.48392(18) 0.1074(7) Uani 1 1 d . . . . .
O1 O 1.0963(4) 0.75084(19) 0.5498(3) 0.0753(11) Uani 1 1 d . . . . .
O2 O 0.9898(4) 0.68746(19) 0.6875(3) 0.0780(11) Uani 1 1 d . . . . .
O3 O 1.3028(4) 0.75734(19) 0.9856(3) 0.0751(11) Uani 1 1 d . . . . .
O4 O 1.4157(4) 0.8136(2) 0.8469(3) 0.0810(12) Uani 1 1 d . . . . .
O5 O 0.8566(4) 0.6016(2) 0.5137(3) 0.0834(12) Uani 1 1 d . . . . .
O6 O 0.9040(4) 0.3831(2) 0.4800(3) 0.0820(12) Uani 1 1 d . . . . .
N1 N 0.6113(6) 0.6383(3) 0.7463(4) 0.0898(16) Uani 1 1 d . . . . .
C1 C 1.1518(5) 0.7533(3) 0.6508(4) 0.0649(15) Uani 1 1 d . . . . .
C2 C 1.0892(6) 0.7167(3) 0.7307(5) 0.0661(15) Uani 1 1 d . . . . .
C3 C 1.1425(6) 0.7171(3) 0.8434(4) 0.0694(15) Uani 1 1 d . . . . .
C4 C 1.2492(5) 0.7523(3) 0.8833(4) 0.0660(15) Uani 1 1 d . . . . .
C5 C 1.3140(6) 0.7860(3) 0.8037(4) 0.0683(15) Uani 1 1 d . . . . .
C6 C 1.2604(6) 0.7857(3) 0.6915(4) 0.0717(16) Uani 1 1 d . . . . .
C7 C 0.9167(6) 0.5513(4) 0.5061(5) 0.0759(17) Uani 1 1 d . . . . .
C8 C 0.8675(6) 0.4921(4) 0.4916(5) 0.0795(18) Uani 1 1 d . . . . .
C9 C 0.9419(6) 0.4386(4) 0.4893(5) 0.0762(17) Uani 1 1 d . . . . .
C10 C 0.7320(8) 0.6096(4) 0.8081(6) 0.118(3) Uani 1 1 d . . . . .
H10A H 0.8011 0.6289 0.7812 0.141 Uiso 1 1 calc R U . . .
H10B H 0.7414 0.6205 0.8861 0.141 Uiso 1 1 calc R U . . .
C11 C 0.7439(11) 0.5396(5) 0.7995(8) 0.149(4) Uani 1 1 d . . . . .
H11A H 0.6759 0.5193 0.8269 0.179 Uiso 1 1 calc R U . . .
H11B H 0.7370 0.5278 0.7221 0.179 Uiso 1 1 calc R U . . .
C12 C 0.8667(11) 0.5170(5) 0.8650(12) 0.229(7) Uani 1 1 d . . . . .
H12A H 0.8659 0.4718 0.8695 0.275 Uiso 1 1 calc R U . . .
H12B H 0.8800 0.5346 0.9385 0.275 Uiso 1 1 calc R U . . .
H12C H 0.9332 0.5302 0.8289 0.275 Uiso 1 1 calc R U . . .
C13 C 0.6048(7) 0.6273(4) 0.6231(5) 0.106(2) Uani 1 1 d . . . . .
H13A H 0.6848 0.6396 0.6061 0.127 Uiso 1 1 calc R U . . .
H13B H 0.5954 0.5823 0.6095 0.127 Uiso 1 1 calc R U . . .
C14 C 0.5051(8) 0.6597(4) 0.5437(6) 0.118(3) Uani 1 1 d . . . . .
H14A H 0.5173 0.7050 0.5501 0.142 Uiso 1 1 calc R U . . .
H14B H 0.4239 0.6498 0.5610 0.142 Uiso 1 1 calc R U . . .
C15 C 0.5081(9) 0.6389(4) 0.4266(7) 0.144(4) Uani 1 1 d . . . . .
H15A H 0.4832 0.5955 0.4173 0.172 Uiso 1 1 calc R U . . .
H15B H 0.5916 0.6437 0.4131 0.172 Uiso 1 1 calc R U . . .
H15C H 0.4513 0.6645 0.3748 0.172 Uiso 1 1 calc R U . . .
C16 C 0.4957(9) 0.6092(4) 0.7778(7) 0.126(3) Uani 1 1 d . . . . .
H16A H 0.4228 0.6320 0.7387 0.152 Uiso 1 1 calc R U . . .
H16B H 0.4887 0.5661 0.7506 0.152 Uiso 1 1 calc R U . . .
C17 C 0.4900(12) 0.6079(5) 0.8967(9) 0.166(4) Uani 1 1 d . . . . .
H17A H 0.4901 0.6509 0.9241 0.200 Uiso 1 1 calc R U . . .
H17B H 0.5641 0.5869 0.9377 0.200 Uiso 1 1 calc R U . . .
C18 C 0.3742(13) 0.5743(6) 0.9172(12) 0.233(7) Uani 1 1 d . . . . .
H18A H 0.3562 0.5877 0.9871 0.279 Uiso 1 1 calc R U . . .
H18B H 0.3885 0.5296 0.9189 0.279 Uiso 1 1 calc R U . . .
H18C H 0.3043 0.5842 0.8586 0.279 Uiso 1 1 calc R U . . .
C19 C 0.6116(8) 0.7079(4) 0.7739(6) 0.106(2) Uani 1 1 d . . . . .
H19A H 0.5319 0.7256 0.7370 0.127 Uiso 1 1 calc R U . . .
H19B H 0.6162 0.7120 0.8533 0.127 Uiso 1 1 calc R U . . .
C20 C 0.7134(7) 0.7465(4) 0.7433(6) 0.109(2) Uani 1 1 d . . . . .
H20A H 0.7162 0.7393 0.6658 0.131 Uiso 1 1 calc R U . . .
H20B H 0.7933 0.7335 0.7878 0.131 Uiso 1 1 calc R U . . .
C21 C 0.6939(8) 0.8166(4) 0.7616(7) 0.124(3) Uani 1 1 d . . . . .
H21A H 0.7622 0.8401 0.7426 0.149 Uiso 1 1 calc R U . . .
H21B H 0.6906 0.8239 0.8382 0.149 Uiso 1 1 calc R U . . .
H21C H 0.6164 0.8300 0.7153 0.149 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 100.69(17) . 4_575 ?
O1 Fe1 O4 101.49(16) . 4_575 ?
O3 Fe1 O4 78.21(15) 4_575 4_575 ?
O1 Fe1 O2 79.21(15) . . ?
O3 Fe1 O2 98.77(16) 4_575 . ?
O4 Fe1 O2 176.96(18) 4_575 . ?
O1 Fe1 O5 162.28(17) . . ?
O3 Fe1 O5 95.49(18) 4_575 . ?
O4 Fe1 O5 88.80(17) 4_575 . ?
O2 Fe1 O5 91.28(16) . . ?
O1 Fe1 O6 87.84(17) . 3_766 ?
O3 Fe1 O6 168.05(16) 4_575 3_766 ?
O4 Fe1 O6 91.98(16) 4_575 3_766 ?
O2 Fe1 O6 91.00(17) . 3_766 ?
O5 Fe1 O6 77.31(18) . 3_766 ?
C1 O1 Fe1 114.3(4) . . ?
C2 O2 Fe1 113.5(4) . . ?
C4 O3 Fe1 115.6(4) . 4_676 ?
C5 O4 Fe1 115.3(4) . 4_676 ?
C7 O5 Fe1 116.5(4) . . ?
C9 O6 Fe1 115.5(4) . 3_766 ?
C10 N1 C19 108.6(6) . . ?
C10 N1 C16 112.8(6) . . ?
C19 N1 C16 107.7(6) . . ?
C10 N1 C13 107.7(6) . . ?
C19 N1 C13 111.8(6) . . ?
C16 N1 C13 108.3(6) . . ?
O1 C1 C6 125.8(5) . . ?
O1 C1 C2 115.2(5) . . ?
C6 C1 C2 119.0(5) . . ?
O2 C2 C3 124.9(5) . . ?
O2 C2 C1 115.8(5) . . ?
C3 C2 C1 119.3(5) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 Cl1 119.9(4) . . ?
C2 C3 Cl1 119.4(4) . . ?
O3 C4 C3 125.4(5) . . ?
O3 C4 C5 114.8(5) . . ?
C3 C4 C5 119.8(5) . . ?
O4 C5 C6 125.4(6) . . ?
O4 C5 C4 115.5(5) . . ?
C6 C5 C4 119.1(5) . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 Cl2 119.4(4) . . ?
C5 C6 Cl2 118.7(5) . . ?
O5 C7 C8 126.3(6) . . ?
O5 C7 C9 113.9(6) . 3_766 ?
C8 C7 C9 119.8(6) . 3_766 ?
C7 C8 C9 122.5(6) . . ?
C7 C8 Cl3 119.7(5) . . ?
C9 C8 Cl3 117.7(5) . . ?
O6 C9 C8 125.9(6) . . ?
O6 C9 C7 116.5(7) . 3_766 ?
C8 C9 C7 117.6(6) . 3_766 ?
C11 C10 N1 116.4(7) . . ?
C11 C10 H10A 108.2 . . ?
N1 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
N1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C10 111.1(9) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
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(7) . . ?
C14 C13 H13A 107.8 . . ?
N1 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
N1 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 C15 110.0(7) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
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(8) . . ?
C17 C16 H16A 108.0 . . ?
N1 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
N1 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 C18 111.9(11) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
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 116.7(6) . . ?
C20 C19 H19A 108.1 . . ?
N1 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
N1 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 111.6(7) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
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 2.032(4) . ?
Fe1 O3 2.041(4) 4_575 ?
Fe1 O4 2.048(4) 4_575 ?
Fe1 O2 2.050(4) . ?
Fe1 O5 2.082(4) . ?
Fe1 O6 2.093(4) 3_766 ?
Cl1 C3 1.733(6) . ?
Cl2 C6 1.743(6) . ?
Cl3 C8 1.748(6) . ?
O1 C1 1.268(6) . ?
O2 C2 1.267(7) . ?
O3 C4 1.280(6) . ?
O3 Fe1 2.041(4) 4_676 ?
O4 C5 1.270(7) . ?
O4 Fe1 2.048(4) 4_676 ?
O5 C7 1.265(7) . ?
O6 C9 1.245(7) . ?
O6 Fe1 2.093(4) 3_766 ?
N1 C10 1.508(9) . ?
N1 C19 1.513(9) . ?
N1 C16 1.517(9) . ?
N1 C13 1.517(8) . ?
C1 C6 1.371(8) . ?
C1 C2 1.512(8) . ?
C2 C3 1.389(7) . ?
C3 C4 1.384(8) . ?
C4 C5 1.495(8) . ?
C5 C6 1.384(7) . ?
C7 C8 1.361(9) . ?
C7 C9 1.541(9) 3_766 ?
C8 C9 1.397(9) . ?
C9 C7 1.541(9) 3_766 ?
C10 C11 1.495(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.494(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.475(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.510(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.472(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.482(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.523(9) . ?
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 169.2(5) . . . . ?
Fe1 O1 C1 C2 -11.0(6) . . . . ?
Fe1 O2 C2 C3 -170.2(5) . . . . ?
Fe1 O2 C2 C1 9.8(6) . . . . ?
O1 C1 C2 O2 0.7(8) . . . . ?
C6 C1 C2 O2 -179.4(5) . . . . ?
O1 C1 C2 C3 -179.3(5) . . . . ?
C6 C1 C2 C3 0.5(8) . . . . ?
O2 C2 C3 C4 -177.8(6) . . . . ?
C1 C2 C3 C4 2.2(9) . . . . ?
O2 C2 C3 Cl1 0.1(9) . . . . ?
C1 C2 C3 Cl1 -179.9(4) . . . . ?
Fe1 O3 C4 C3 -178.8(5) 4_676 . . . ?
Fe1 O3 C4 C5 3.7(6) 4_676 . . . ?
C2 C3 C4 O3 177.6(5) . . . . ?
Cl1 C3 C4 O3 -0.3(8) . . . . ?
C2 C3 C4 C5 -5.0(9) . . . . ?
Cl1 C3 C4 C5 177.1(4) . . . . ?
Fe1 O4 C5 C6 172.4(5) 4_676 . . . ?
Fe1 O4 C5 C4 -7.0(7) 4_676 . . . ?
O3 C4 C5 O4 2.2(8) . . . . ?
C3 C4 C5 O4 -175.5(5) . . . . ?
O3 C4 C5 C6 -177.2(5) . . . . ?
C3 C4 C5 C6 5.1(9) . . . . ?
O1 C1 C6 C5 179.6(5) . . . . ?
C2 C1 C6 C5 -0.3(9) . . . . ?
O1 C1 C6 Cl2 -0.7(9) . . . . ?
C2 C1 C6 Cl2 179.5(4) . . . . ?
O4 C5 C6 C1 178.2(6) . . . . ?
C4 C5 C6 C1 -2.4(9) . . . . ?
O4 C5 C6 Cl2 -1.6(9) . . . . ?
C4 C5 C6 Cl2 177.8(4) . . . . ?
Fe1 O5 C7 C8 -173.1(5) . . . . ?
Fe1 O5 C7 C9 4.9(6) . . . 3_766 ?
O5 C7 C8 C9 -176.9(6) . . . . ?
C9 C7 C8 C9 5.2(10) 3_766 . . . ?
O5 C7 C8 Cl3 -0.9(9) . . . . ?
C9 C7 C8 Cl3 -178.8(4) 3_766 . . . ?
Fe1 O6 C9 C8 -178.8(5) 3_766 . . . ?
Fe1 O6 C9 C7 3.7(7) 3_766 . . 3_766 ?
C7 C8 C9 O6 177.5(6) . . . . ?
Cl3 C8 C9 O6 1.4(9) . . . . ?
C7 C8 C9 C7 -5.1(10) . . . 3_766 ?
Cl3 C8 C9 C7 178.9(4) . . . 3_766 ?
C19 N1 C10 C11 174.6(7) . . . . ?
C16 N1 C10 C11 55.2(10) . . . . ?
C13 N1 C10 C11 -64.2(9) . . . . ?
N1 C10 C11 C12 -179.6(9) . . . . ?
C10 N1 C13 C14 -170.6(7) . . . . ?
C19 N1 C13 C14 -51.4(9) . . . . ?
C16 N1 C13 C14 67.1(9) . . . . ?
N1 C13 C14 C15 -175.7(6) . . . . ?
C10 N1 C16 C17 54.0(10) . . . . ?
C19 N1 C16 C17 -65.9(10) . . . . ?
C13 N1 C16 C17 173.1(8) . . . . ?
N1 C16 C17 C18 -176.5(8) . . . . ?
C10 N1 C19 C20 61.0(9) . . . . ?
C16 N1 C19 C20 -176.5(7) . . . . ?
C13 N1 C19 C20 -57.7(9) . . . . ?
N1 C19 C20 C21 172.6(6) . . . . ?
