#------------------------------------------------------------------------------
#$Date: 2020-12-19 04:12:33 +0100 (Sat 19 de Dec de 2020) $
#$Revision: 259985 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/60/7706083.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_7706083
loop_
_publ_author_name
'Zeni, Willi'
'Seifried, Marco'
'Knoll, Christian'
'Welch, Jan M.'
'Giester, Gerald'
'Stöger, Berthold'
'Artner, Werner'
'Reissner, Michael'
'Müller, Danny'
'Weinberger, Peter'
_publ_section_title
;
 Bifunctional Fe(II) spin crossover-complexes based on
 ω-(1H-tetrazol-1-yl) carboxylic acids.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17183
_journal_page_last               17193
_journal_paper_doi               10.1039/d0dt03315d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H48 Fe N24 O12, 2(Cl O4), C4 H10 O'
_chemical_formula_sum            'C34 H58 Cl2 Fe N24 O21'
_chemical_formula_weight         1265.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.237(3)
_cell_angle_beta                 95.276(3)
_cell_angle_gamma                114.758(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6120(12)
_cell_length_b                   10.6186(12)
_cell_length_c                   26.596(3)
_cell_measurement_reflns_used    7862
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.149
_cell_measurement_theta_min      2.376
_cell_volume                     2681.9(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53754
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         1.554
_exptl_absorpt_coefficient_mu    0.479
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1316
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+5.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6404
_reflns_number_total             13356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03315d2.cif
_cod_data_source_block           '[Fe(4COOHTz)6](ClO4)2_LS'
_cod_database_code               7706083
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of C6, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H9A,H9B,H9C} of C9
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C4(H4A,H4B),
 C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C2C(H2CA,H2CB),
  C2D(H2DA,H2DB), C2E(H2EA,H2EB), C3C(H3CA,H3CB), C3D(H3DA,H3DB), C3E(H3EA,
 H3EB), C4C(H4CA,H4CB), C4D(H4DA,H4DB), C4E(H4EA,H4EB), C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1A(H1AA), C1B(H1BA), C1C(H1CA), C1D(H1DA), C1E(H1EA)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O1(H1), O1A(H1A), O1B(H1B), O1D(H1D), O1E(H1E), O2C(H2C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.500000 0.500000 0.500000 0.00872(19) Uani 1 2 d S . P . .
O1 O 1.1473(3) 1.0949(3) 0.26789(12) 0.0270(8) Uani 1 1 d . . . . .
H1 H 1.214(5) 1.095(3) 0.2505(16) 0.041 Uiso 1 1 calc R U . . .
O2 O 1.1583(3) 0.9031(3) 0.29111(11) 0.0258(8) Uani 1 1 d . . . . .
O1A O -0.3455(3) 0.3424(3) 0.28036(12) 0.0263(8) Uani 1 1 d . . . . .
H1A H -0.3582(13) 0.398(4) 0.2637(17) 0.039 Uiso 1 1 calc R U . . .
O1B O 0.5451(4) -0.2369(3) 0.26059(12) 0.0354(9) Uani 1 1 d . . . . .
H1B H 0.482(5) -0.303(4) 0.2691(11) 0.053 Uiso 1 1 calc R U . . .
O2A O -0.1208(3) 0.4984(3) 0.28910(10) 0.0184(7) Uani 1 1 d . . . . .
O2B O 0.6823(3) -0.0186(3) 0.29081(11) 0.0238(7) Uani 1 1 d . . . . .
N1 N 0.6416(4) 0.5946(3) 0.45566(12) 0.0119(8) Uani 1 1 d . . . . .
N2 N 0.6922(4) 0.5274(4) 0.42323(13) 0.0200(9) Uani 1 1 d . . . . .
N1A N 0.3576(4) 0.5390(3) 0.45901(12) 0.0114(8) Uani 1 1 d . . . . .
N1B N 0.4391(3) 0.3154(3) 0.45687(11) 0.0099(8) Uani 1 1 d . . . . .
N3 N 0.7781(4) 0.6150(4) 0.39782(14) 0.0231(9) Uani 1 1 d . . . . .
N2A N 0.3917(4) 0.6480(3) 0.43133(12) 0.0143(8) Uani 1 1 d . . . . .
N2B N 0.3078(4) 0.2467(4) 0.42934(13) 0.0191(9) Uani 1 1 d . . . . .
N4 N 0.7833(4) 0.7414(3) 0.41393(12) 0.0133(8) Uani 1 1 d . . . . .
N3A N 0.2785(4) 0.6450(3) 0.40719(12) 0.0150(8) Uani 1 1 d . . . . .
N3B N 0.2900(4) 0.1243(4) 0.40828(13) 0.0203(9) Uani 1 1 d . . . . .
N4A N 0.1706(4) 0.5343(3) 0.41914(12) 0.0128(8) Uani 1 1 d . . . . .
N4B N 0.4088(4) 0.1122(3) 0.42148(12) 0.0125(8) Uani 1 1 d . . . . .
C1 C 0.6999(4) 0.7276(4) 0.44903(15) 0.0148(10) Uani 1 1 d . . . . .
H1C H 0.684578 0.800834 0.466530 0.018 Uiso 1 1 calc R U . . .
C2 C 0.8728(5) 0.8725(4) 0.39488(15) 0.0188(11) Uani 1 1 d . . . . .
H2A H 0.951012 0.931997 0.422156 0.023 Uiso 1 1 calc R U . . .
H2B H 0.816577 0.924616 0.387128 0.023 Uiso 1 1 calc R U . . .
C1A C 0.2201(5) 0.4715(4) 0.45107(15) 0.0138(10) Uani 1 1 d . . . . .
H1AA H 0.165454 0.391226 0.465726 0.017 Uiso 1 1 calc R U . . .
C1B C 0.4987(4) 0.2293(4) 0.45105(14) 0.0117(9) Uani 1 1 d . . . . .
H1BA H 0.591040 0.248006 0.465631 0.014 Uiso 1 1 calc R U . . .
C3 C 0.9322(5) 0.8470(4) 0.34808(15) 0.0204(11) Uani 1 1 d . . . . .
H3A H 0.856144 0.778619 0.321797 0.024 Uiso 1 1 calc R U . . .
H3B H 1.000332 0.808184 0.356520 0.024 Uiso 1 1 calc R U . . .
C2A C 0.0247(4) 0.4972(4) 0.39765(15) 0.0150(10) Uani 1 1 d . . . . .
H2AA H 0.021429 0.572430 0.378915 0.018 Uiso 1 1 calc R U . . .
H2AB H -0.032469 0.488693 0.425647 0.018 Uiso 1 1 calc R U . . .
C2B C 0.4190(4) -0.0173(4) 0.40394(15) 0.0141(10) Uani 1 1 d . . . . .
H2BA H 0.323920 -0.092129 0.391185 0.017 Uiso 1 1 calc R U . . .
H2BB H 0.459429 -0.047320 0.432972 0.017 Uiso 1 1 calc R U . . .
C4 C 1.0044(4) 0.9853(4) 0.32795(16) 0.0179(10) Uani 1 1 d . . . . .
H4A H 0.932049 1.006000 0.309140 0.021 Uiso 1 1 calc R U . . .
H4B H 1.052271 1.060484 0.357341 0.021 Uiso 1 1 calc R U . . .
C3A C -0.0358(5) 0.3599(4) 0.36176(15) 0.0180(10) Uani 1 1 d . . . . .
H3AA H -0.027276 0.286252 0.380145 0.022 Uiso 1 1 calc R U . . .
H3AB H 0.019027 0.370355 0.332979 0.022 Uiso 1 1 calc R U . . .
C3B C 0.5097(4) 0.0024(4) 0.36190(15) 0.0163(10) Uani 1 1 d . . . . .
H3BA H 0.608972 0.061758 0.376300 0.020 Uiso 1 1 calc R U . . .
H3BB H 0.481337 0.050468 0.336016 0.020 Uiso 1 1 calc R U . . .
C5 C 1.1087(5) 0.9891(5) 0.29378(16) 0.0194(10) Uani 1 1 d . . . . .
C4A C -0.1889(4) 0.3145(4) 0.34093(15) 0.0153(10) Uani 1 1 d . . . . .
H4AA H -0.230356 0.214228 0.326209 0.018 Uiso 1 1 calc R U . . .
H4AB H -0.239167 0.323329 0.369646 0.018 Uiso 1 1 calc R U . . .
C4B C 0.4945(4) -0.1387(4) 0.33692(14) 0.0140(9) Uani 1 1 d . . . . .
H4BA H 0.522238 -0.186178 0.363177 0.017 Uiso 1 1 calc R U . . .
H4BB H 0.394646 -0.197636 0.323089 0.017 Uiso 1 1 calc R U . . .
C5A C -0.2131(5) 0.3958(5) 0.30117(16) 0.0165(10) Uani 1 1 d . . . . .
C5B C 0.5817(5) -0.1274(4) 0.29447(16) 0.0184(10) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 0.500000 0.000000 0.00872(19) Uani 1 2 d S . P . .
O1C O -0.6626(3) 0.1083(3) 0.20909(11) 0.0238(7) Uani 1 1 d . . . . .
O1D O -0.1738(3) 1.0000(3) 0.21204(12) 0.0257(8) Uani 1 1 d . . . . .
H1D H -0.219(4) 1.0047(4) 0.2387(16) 0.038 Uiso 1 1 calc R U . . .
O1E O 0.8451(3) 0.6356(3) 0.21539(12) 0.0276(8) Uani 1 1 d . . . . .
H1E H 0.8523(5) 0.603(4) 0.2433(17) 0.041 Uiso 1 1 calc R U . . .
O2C O -0.6464(3) -0.0792(3) 0.23554(12) 0.0292(8) Uani 1 1 d . . . . .
H2C H -0.739(5) -0.083(3) 0.2575(15) 0.044 Uiso 1 1 calc R U . . .
O2D O -0.0966(4) 1.2299(3) 0.22688(14) 0.0524(12) Uani 1 1 d . . . . .
O2E O 0.6160(3) 0.4955(3) 0.21233(10) 0.0186(7) Uani 1 1 d . . . . .
N1C N -0.2851(4) 0.2596(3) 0.08660(12) 0.0136(8) Uani 1 1 d . . . . .
N1D N 0.0939(4) 0.8861(3) 0.08020(12) 0.0141(8) Uani 1 1 d . . . . .
N1E N 0.3286(4) 0.4588(3) 0.07954(12) 0.0117(8) Uani 1 1 d . . . . .
N2C N -0.2781(4) 0.3871(4) 0.10201(14) 0.0232(9) Uani 1 1 d . . . . .
N2D N 0.2128(4) 0.8727(4) 0.09346(14) 0.0224(9) Uani 1 1 d . . . . .
N2E N 0.2190(4) 0.3490(4) 0.09105(13) 0.0174(9) Uani 1 1 d . . . . .
N3C N -0.1915(4) 0.4741(4) 0.07643(13) 0.0187(9) Uani 1 1 d . . . . .
N3D N 0.1942(4) 0.7512(4) 0.07150(13) 0.0184(9) Uani 1 1 d . . . . .
N3E N 0.1071(4) 0.3478(3) 0.06735(13) 0.0162(8) Uani 1 1 d . . . . .
N4C N -0.1416(3) 0.4047(3) 0.04442(12) 0.0112(8) Uani 1 1 d . . . . .
N4D N 0.0640(4) 0.6843(3) 0.04409(12) 0.0114(8) Uani 1 1 d . . . . .
N4E N 0.1417(4) 0.4588(3) 0.04021(12) 0.0112(8) Uani 1 1 d . . . . .
C1C C -0.2022(4) 0.2720(4) 0.05129(15) 0.0126(9) Uani 1 1 d . . . . .
H1CA H -0.188624 0.197641 0.033755 0.015 Uiso 1 1 calc R U . . .
C1D C 0.0038(5) 0.7694(4) 0.05028(15) 0.0151(10) Uani 1 1 d . . . . .
H1DA H -0.088654 0.750651 0.035827 0.018 Uiso 1 1 calc R U . . .
C1E C 0.2794(4) 0.5248(4) 0.04833(14) 0.0116(9) Uani 1 1 d . . . . .
H1EA H 0.334790 0.606032 0.034320 0.014 Uiso 1 1 calc R U . . .
C2C C -0.3728(4) 0.1313(4) 0.10627(15) 0.0178(10) Uani 1 1 d . . . . .
H2CA H -0.314933 0.082569 0.116457 0.021 Uiso 1 1 calc R U . . .
H2CB H -0.448311 0.068073 0.078750 0.021 Uiso 1 1 calc R U . . .
C2D C 0.0827(5) 1.0154(4) 0.09807(15) 0.0163(10) Uani 1 1 d . . . . .
H2DA H 0.044429 1.046841 0.068913 0.020 Uiso 1 1 calc R U . . .
H2DB H 0.177279 1.089813 0.111750 0.020 Uiso 1 1 calc R U . . .
C2E C 0.4733(4) 0.4938(4) 0.10021(15) 0.0158(10) Uani 1 1 d . . . . .
H2EA H 0.529580 0.502259 0.071930 0.019 Uiso 1 1 calc R U . . .
H2EB H 0.476214 0.417839 0.118558 0.019 Uiso 1 1 calc R U . . .
C3C C -0.4379(5) 0.1606(4) 0.15155(15) 0.0198(11) Uani 1 1 d . . . . .
H3CA H -0.511229 0.190686 0.140278 0.024 Uiso 1 1 calc R U . . .
H3CB H -0.365378 0.236922 0.176708 0.024 Uiso 1 1 calc R U . . .
C3D C -0.0120(5) 0.9940(4) 0.13942(15) 0.0147(10) Uani 1 1 d . . . . .
H3DA H -0.109551 0.929065 0.124641 0.018 Uiso 1 1 calc R U . . .
H3DB H 0.019034 0.951334 0.166691 0.018 Uiso 1 1 calc R U . . .
C3E C 0.5358(4) 0.6304(4) 0.13639(15) 0.0158(10) Uani 1 1 d . . . . .
H3EA H 0.480954 0.620490 0.165162 0.019 Uiso 1 1 calc R U . . .
H3EB H 0.529031 0.705231 0.118261 0.019 Uiso 1 1 calc R U . . .
C4C C -0.5020(4) 0.0277(4) 0.17589(15) 0.0184(10) Uani 1 1 d . . . . .
H4CA H -0.545230 -0.053776 0.148533 0.022 Uiso 1 1 calc R U . . .
H4CB H -0.426158 0.017232 0.197041 0.022 Uiso 1 1 calc R U . . .
C4D C -0.0069(5) 1.1332(4) 0.16201(16) 0.0203(11) Uani 1 1 d . . . . .
H4DA H 0.091813 1.197658 0.175553 0.024 Uiso 1 1 calc R U . . .
H4DB H -0.037687 1.174417 0.134191 0.024 Uiso 1 1 calc R U . . .
C4E C 0.6888(4) 0.6728(4) 0.15723(16) 0.0191(10) Uani 1 1 d . . . . .
H4EA H 0.738249 0.661732 0.128534 0.023 Uiso 1 1 calc R U . . .
H4EB H 0.732445 0.773267 0.171730 0.023 Uiso 1 1 calc R U . . .
C5C C -0.6107(4) 0.0253(5) 0.20852(15) 0.0165(10) Uani 1 1 d . . . . .
C5D C -0.0945(5) 1.1263(4) 0.20376(16) 0.0169(10) Uani 1 1 d . . . . .
C5E C 0.7104(5) 0.5910(4) 0.19717(15) 0.0158(10) Uani 1 1 d . . . . .
Cl1 Cl 0.85055(12) 0.17090(11) 0.49286(4) 0.0164(3) Uani 1 1 d . . . . .
O4 O 0.9708(3) 0.1740(3) 0.47142(11) 0.0284(8) Uani 1 1 d . . . . .
O5 O 0.7308(3) 0.0416(3) 0.47348(12) 0.0310(8) Uani 1 1 d . . . . .
O6 O 0.8778(3) 0.1828(3) 0.54737(11) 0.0303(8) Uani 1 1 d . . . . .
O7 O 0.8227(3) 0.2862(3) 0.47943(11) 0.0257(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34899(12) 0.16825(11) -0.00922(4) 0.0162(2) Uani 1 1 d . . . . .
O8 O 0.3727(4) 0.1743(3) 0.04506(11) 0.0331(9) Uani 1 1 d . . . . .
O9 O 0.2293(3) 0.0395(3) -0.03024(12) 0.0328(9) Uani 1 1 d . . . . .
O10 O 0.4703(3) 0.1743(3) -0.03021(12) 0.0321(9) Uani 1 1 d . . . . .
O11 O 0.3210(3) 0.2847(3) -0.02144(11) 0.0241(8) Uani 1 1 d . . . . .
O3 O 0.2994(3) 0.5607(3) 0.26708(14) 0.0468(9) Uani 1 1 d . . . . .
C6 C 0.1600(7) 0.5658(6) 0.1885(2) 0.070(2) Uani 1 1 d . . . . .
H6A H 0.164394 0.482099 0.171532 0.084 Uiso 1 1 calc R U . . .
H6B H 0.235295 0.649790 0.179867 0.084 Uiso 1 1 calc R U . . .
H6C H 0.069098 0.564729 0.177047 0.084 Uiso 1 1 calc R U . . .
C7 C 0.1762(5) 0.5669(6) 0.2413(2) 0.0494(15) Uani 1 1 d . . . . .
H7A H 0.093256 0.486588 0.249032 0.059 Uiso 1 1 calc R U . . .
H7B H 0.172518 0.653053 0.257209 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3018(7) 0.4286(5) 0.2659(3) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.332608 0.404483 0.233847 0.079 Uiso 1 1 calc R U . . .
H8B H 0.206904 0.355318 0.267621 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4019(7) 0.4371(6) 0.3108(2) 0.0626(18) Uani 1 1 d . . . . .
H9A H 0.412656 0.349628 0.309201 0.094 Uiso 1 1 calc R U . . .
H9B H 0.365574 0.451723 0.342321 0.094 Uiso 1 1 calc R U . . .
H9C H 0.493178 0.515621 0.310413 0.094 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
N1 Fe1 N1 180.0 . 2_666 ?
N1 Fe1 N1A 90.92(13) 2_666 2_666 ?
N1 Fe1 N1A 89.09(13) 2_666 . ?
N1 Fe1 N1A 89.08(13) . 2_666 ?
N1 Fe1 N1A 90.92(13) . . ?
N1 Fe1 N1B 88.56(13) . 2_666 ?
N1 Fe1 N1B 88.56(13) 2_666 . ?
N1 Fe1 N1B 91.44(13) . . ?
N1 Fe1 N1B 91.44(13) 2_666 2_666 ?
N1A Fe1 N1A 180.0 2_666 . ?
N1A Fe1 N1B 88.71(13) 2_666 . ?
N1A Fe1 N1B 88.71(13) . 2_666 ?
N1A Fe1 N1B 91.29(13) . . ?
N1A Fe1 N1B 91.29(13) 2_666 2_666 ?
N1B Fe1 N1B 180.0 2_666 . ?
C5 O1 H1 109.5 . . ?
C5A O1A H1A 109.5 . . ?
C5B O1B H1B 109.5 . . ?
N2 N1 Fe1 124.2(3) . . ?
C1 N1 Fe1 129.5(3) . . ?
C1 N1 N2 106.2(3) . . ?
N3 N2 N1 110.2(3) . . ?
N2A N1A Fe1 123.1(3) . . ?
C1A N1A Fe1 130.6(3) . . ?
C1A N1A N2A 106.3(3) . . ?
N2B N1B Fe1 121.7(3) . . ?
C1B N1B Fe1 132.3(3) . . ?
C1B N1B N2B 105.8(3) . . ?
N2 N3 N4 106.3(3) . . ?
N3A N2A N1A 109.6(3) . . ?
N3B N2B N1B 109.7(3) . . ?
N3 N4 C2 123.7(3) . . ?
C1 N4 N3 108.9(3) . . ?
C1 N4 C2 127.4(3) . . ?
N2A N3A N4A 106.8(3) . . ?
N2B N3B N4B 107.2(3) . . ?
N3A N4A C2A 121.7(3) . . ?
C1A N4A N3A 108.9(4) . . ?
C1A N4A C2A 129.4(4) . . ?
N3B N4B C2B 119.7(3) . . ?
C1B N4B N3B 108.4(3) . . ?
C1B N4B C2B 131.8(4) . . ?
N1 C1 N4 108.3(4) . . ?
N1 C1 H1C 125.8 . . ?
N4 C1 H1C 125.8 . . ?
N4 C2 H2A 108.9 . . ?
N4 C2 H2B 108.9 . . ?
N4 C2 C3 113.2(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
N1A C1A N4A 108.4(4) . . ?
N1A C1A H1AA 125.8 . . ?
N4A C1A H1AA 125.8 . . ?
N1B C1B N4B 108.9(4) . . ?
N1B C1B H1BA 125.6 . . ?
N4B C1B H1BA 125.6 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.6(3) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N4A C2A H2AA 109.5 . . ?
N4A C2A H2AB 109.5 . . ?
N4A C2A C3A 110.5(3) . . ?
H2AA C2A H2AB 108.1 . . ?
C3A C2A H2AA 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
N4B C2B H2BA 109.4 . . ?
N4B C2B H2BB 109.4 . . ?
N4B C2B C3B 111.3(3) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.4 . . ?
C3B C2B H2BB 109.4 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.8(4) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C2A C3A H3AA 109.2 . . ?
C2A C3A H3AB 109.2 . . ?
C2A C3A C4A 112.0(4) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
C2B C3B H3BA 109.6 . . ?
C2B C3B H3BB 109.6 . . ?
C2B C3B C4B 110.2(3) . . ?
H3BA C3B H3BB 108.1 . . ?
C4B C3B H3BA 109.6 . . ?
C4B C3B H3BB 109.6 . . ?
O1 C5 C4 114.2(4) . . ?
O2 C5 O1 122.6(4) . . ?
O2 C5 C4 123.1(4) . . ?
C3A C4A H4AA 108.6 . . ?
C3A C4A H4AB 108.6 . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A C3A 114.7(4) . . ?
C5A C4A H4AA 108.6 . . ?
C5A C4A H4AB 108.6 . . ?
C3B C4B H4BA 108.9 . . ?
C3B C4B H4BB 108.9 . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B C3B 113.2(3) . . ?
C5B C4B H4BA 108.9 . . ?
C5B C4B H4BB 108.9 . . ?
O1A C5A C4A 112.1(4) . . ?
O2A C5A O1A 124.0(4) . . ?
O2A C5A C4A 123.8(4) . . ?
O1B C5B C4B 117.9(4) . . ?
O2B C5B O1B 120.0(4) . . ?
O2B C5B C4B 122.0(4) . . ?
N4C Fe2 N4C 180.0 2_565 . ?
N4C Fe2 N4D 91.60(13) . . ?
N4C Fe2 N4D 88.40(13) 2_565 . ?
N4C Fe2 N4D 91.60(13) 2_565 2_565 ?
N4C Fe2 N4D 88.40(13) . 2_565 ?
N4D Fe2 N4D 180.00(16) . 2_565 ?
N4E Fe2 N4C 90.89(13) 2_565 2_565 ?
N4E Fe2 N4C 89.11(13) . 2_565 ?
N4E Fe2 N4C 89.11(13) 2_565 . ?
N4E Fe2 N4C 90.89(13) . . ?
N4E Fe2 N4D 90.90(13) 2_565 2_565 ?
N4E Fe2 N4D 89.11(13) . 2_565 ?
N4E Fe2 N4D 89.10(13) 2_565 . ?
N4E Fe2 N4D 90.89(13) . . ?
N4E Fe2 N4E 180.0 . 2_565 ?
C5D O1D H1D 109.5 . . ?
C5E O1E H1E 109.5 . . ?
C5C O2C H2C 109.5 . . ?
N2C N1C C2C 124.2(3) . . ?
C1C N1C N2C 108.3(3) . . ?
C1C N1C C2C 127.5(3) . . ?
N2D N1D C2D 120.4(3) . . ?
C1D N1D N2D 108.3(3) . . ?
C1D N1D C2D 131.4(4) . . ?
N2E N1E C2E 122.6(3) . . ?
C1E N1E N2E 108.2(3) . . ?
C1E N1E C2E 129.1(4) . . ?
N3C N2C N1C 107.0(3) . . ?
N3D N2D N1D 106.9(3) . . ?
N3E N2E N1E 107.4(3) . . ?
N2C N3C N4C 109.8(3) . . ?
N2D N3D N4D 109.9(3) . . ?
N2E N3E N4E 109.9(3) . . ?
N3C N4C Fe2 123.0(3) . . ?
C1C N4C Fe2 130.8(3) . . ?
C1C N4C N3C 106.1(3) . . ?
N3D N4D Fe2 122.3(3) . . ?
C1D N4D Fe2 131.1(3) . . ?
C1D N4D N3D 106.4(3) . . ?
N3E N4E Fe2 123.1(3) . . ?
C1E N4E Fe2 131.1(3) . . ?
C1E N4E N3E 105.8(3) . . ?
N1C C1C H1CA 125.6 . . ?
N4C C1C N1C 108.8(4) . . ?
N4C C1C H1CA 125.6 . . ?
N1D C1D H1DA 125.7 . . ?
N4D C1D N1D 108.5(4) . . ?
N4D C1D H1DA 125.7 . . ?
N1E C1E H1EA 125.6 . . ?
N4E C1E N1E 108.8(4) . . ?
N4E C1E H1EA 125.6 . . ?
N1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
N1C C2C C3C 112.4(3) . . ?
H2CA C2C H2CB 107.9 . . ?
C3C C2C H2CA 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
N1D C2D H2DA 109.3 . . ?
N1D C2D H2DB 109.3 . . ?
N1D C2D C3D 111.6(3) . . ?
H2DA C2D H2DB 108.0 . . ?
C3D C2D H2DA 109.3 . . ?
C3D C2D H2DB 109.3 . . ?
N1E C2E H2EA 109.5 . . ?
N1E C2E H2EB 109.5 . . ?
N1E C2E C3E 110.5(3) . . ?
H2EA C2E H2EB 108.1 . . ?
C3E C2E H2EA 109.5 . . ?
C3E C2E H2EB 109.5 . . ?
C2C C3C H3CA 109.9 . . ?
C2C C3C H3CB 109.9 . . ?
C2C C3C C4C 108.8(3) . . ?
H3CA C3C H3CB 108.3 . . ?
C4C C3C H3CA 109.9 . . ?
C4C C3C H3CB 109.9 . . ?
C2D C3D H3DA 109.6 . . ?
C2D C3D H3DB 109.6 . . ?
H3DA C3D H3DB 108.1 . . ?
C4D C3D C2D 110.5(3) . . ?
C4D C3D H3DA 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
C2E C3E H3EA 109.2 . . ?
C2E C3E H3EB 109.2 . . ?
C2E C3E C4E 111.9(4) . . ?
H3EA C3E H3EB 107.9 . . ?
C4E C3E H3EA 109.2 . . ?
C4E C3E H3EB 109.2 . . ?
C3C C4C H4CA 108.7 . . ?
C3C C4C H4CB 108.7 . . ?
H4CA C4C H4CB 107.6 . . ?
C5C C4C C3C 114.1(4) . . ?
C5C C4C H4CA 108.7 . . ?
C5C C4C H4CB 108.7 . . ?
C3D C4D H4DA 108.4 . . ?
C3D C4D H4DB 108.4 . . ?
H4DA C4D H4DB 107.4 . . ?
C5D C4D C3D 115.6(4) . . ?
C5D C4D H4DA 108.4 . . ?
C5D C4D H4DB 108.4 . . ?
C3E C4E H4EA 108.6 . . ?
C3E C4E H4EB 108.6 . . ?
H4EA C4E H4EB 107.6 . . ?
C5E C4E C3E 114.6(4) . . ?
C5E C4E H4EA 108.6 . . ?
C5E C4E H4EB 108.6 . . ?
O1C C5C O2C 123.8(4) . . ?
O1C C5C C4C 124.0(4) . . ?
O2C C5C C4C 112.2(4) . . ?
O1D C5D C4D 114.8(4) . . ?
O2D C5D O1D 122.1(4) . . ?
O2D C5D C4D 123.0(4) . . ?
O1E C5E C4E 112.2(4) . . ?
O2E C5E O1E 123.3(4) . . ?
O2E C5E C4E 124.5(4) . . ?
O4 Cl1 O6 109.21(19) . . ?
O4 Cl1 O7 109.55(19) . . ?
O5 Cl1 O4 109.83(19) . . ?
O5 Cl1 O6 109.4(2) . . ?
O5 Cl1 O7 109.33(19) . . ?
O6 Cl1 O7 109.51(18) . . ?
O8 Cl2 O9 109.0(2) . . ?
O8 Cl2 O11 109.79(18) . . ?
O9 Cl2 O11 108.93(18) . . ?
O10 Cl2 O8 109.5(2) . . ?
O10 Cl2 O9 110.1(2) . . ?
O10 Cl2 O11 109.58(19) . . ?
C8 O3 C7 118.1(4) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
O3 C7 H7A 107.3 . . ?
O3 C7 H7B 107.3 . . ?
C6 C7 O3 120.0(6) . . ?
C6 C7 H7A 107.3 . . ?
C6 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
O3 C8 H8A 110.2 . . ?
O3 C8 H8B 110.2 . . ?
O3 C8 C9 107.6(5) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 N1 1.984(3) . ?
Fe1 N1 1.984(3) 2_666 ?
Fe1 N1A 1.987(3) . ?
Fe1 N1A 1.987(3) 2_666 ?
Fe1 N1B 1.992(3) 2_666 ?
Fe1 N1B 1.992(3) . ?
O1 H1 0.88(5) . ?
O1 C5 1.308(5) . ?
O2 C5 1.231(5) . ?
O1A H1A 0.82(5) . ?
O1A C5A 1.317(5) . ?
O1B H1B 0.81(5) . ?
O1B C5B 1.297(5) . ?
O2A C5A 1.215(5) . ?
O2B C5B 1.220(5) . ?
N1 N2 1.355(4) . ?
N1 C1 1.320(5) . ?
N2 N3 1.293(4) . ?
N1A N2A 1.365(4) . ?
N1A C1A 1.314(5) . ?
N1B N2B 1.368(4) . ?
N1B C1B 1.318(4) . ?
N3 N4 1.348(4) . ?
N2A N3A 1.296(4) . ?
N2B N3B 1.296(4) . ?
N4 C1 1.321(5) . ?
N4 C2 1.486(5) . ?
N3A N4A 1.342(4) . ?
N3B N4B 1.338(4) . ?
N4A C1A 1.326(5) . ?
N4A C2A 1.471(5) . ?
N4B C1B 1.329(5) . ?
N4B C2B 1.463(5) . ?
C1 H1C 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(5) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.516(5) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.514(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.485(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.519(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.519(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.494(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.506(5) . ?
Fe2 N4C 1.987(3) 2_565 ?
Fe2 N4C 1.987(3) . ?
Fe2 N4D 1.997(3) . ?
Fe2 N4D 1.997(3) 2_565 ?
Fe2 N4E 1.984(3) 2_565 ?
Fe2 N4E 1.984(3) . ?
O1C C5C 1.220(5) . ?
O1D H1D 0.90(4) . ?
O1D C5D 1.303(5) . ?
O1E H1E 0.86(4) . ?
O1E C5E 1.329(5) . ?
O2C H2C 1.18(5) . ?
O2C C5C 1.317(5) . ?
O2D C5D 1.220(5) . ?
O2E C5E 1.221(5) . ?
N1C N2C 1.347(4) . ?
N1C C1C 1.323(5) . ?
N1C C2C 1.467(5) . ?
N1D N2D 1.346(5) . ?
N1D C1D 1.331(5) . ?
N1D C2D 1.468(5) . ?
N1E N2E 1.342(4) . ?
N1E C1E 1.336(5) . ?
N1E C2E 1.459(5) . ?
N2C N3C 1.296(4) . ?
N2D N3D 1.294(4) . ?
N2E N3E 1.287(4) . ?
N3C N4C 1.358(4) . ?
N3D N4D 1.357(4) . ?
N3E N4E 1.373(4) . ?
N4C C1C 1.320(5) . ?
N4D C1D 1.314(5) . ?
N4E C1E 1.315(5) . ?
C1C H1CA 0.9500 . ?
C1D H1DA 0.9500 . ?
C1E H1EA 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.513(5) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.526(5) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.514(5) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.522(5) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.521(5) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.525(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.499(6) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.500(5) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.492(5) . ?
Cl1 O4 1.434(3) . ?
Cl1 O5 1.433(3) . ?
Cl1 O6 1.435(3) . ?
Cl1 O7 1.441(3) . ?
Cl2 O8 1.433(3) . ?
Cl2 O9 1.439(3) . ?
Cl2 O10 1.429(3) . ?
Cl2 O11 1.445(3) . ?
O3 C7 1.449(6) . ?
O3 C8 1.411(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.398(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.494(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 N1 N2 N3 177.2(3) . . . . ?
Fe1 N1 C1 N4 -176.9(3) . . . . ?
Fe1 N1A N2A N3A 177.8(2) . . . . ?
Fe1 N1A C1A N4A -177.3(2) . . . . ?
Fe1 N1B N2B N3B -174.4(3) . . . . ?
Fe1 N1B C1B N4B 173.7(3) . . . . ?
N1 N2 N3 N4 -0.1(5) . . . . ?
N2 N1 C1 N4 -0.1(5) . . . . ?
N2 N3 N4 C1 0.0(5) . . . . ?
N2 N3 N4 C2 178.7(4) . . . . ?
N1A N2A N3A N4A 0.1(4) . . . . ?
N1B N2B N3B N4B -0.4(4) . . . . ?
N3 N4 C1 N1 0.0(5) . . . . ?
N3 N4 C2 C3 12.8(6) . . . . ?
N2A N1A C1A N4A 0.9(4) . . . . ?
N2A N3A N4A C1A 0.5(4) . . . . ?
N2A N3A N4A C2A -179.0(3) . . . . ?
N2B N1B C1B N4B -0.3(4) . . . . ?
N2B N3B N4B C1B 0.2(4) . . . . ?
N2B N3B N4B C2B 178.8(3) . . . . ?
N4 C2 C3 C4 172.3(4) . . . . ?
N3A N4A C1A N1A -0.9(4) . . . . ?
N3A N4A C2A C3A 112.2(4) . . . . ?
N3B N4B C1B N1B 0.0(4) . . . . ?
N3B N4B C2B C3B 105.9(4) . . . . ?
N4A C2A C3A C4A 177.1(3) . . . . ?
N4B C2B C3B C4B -168.3(3) . . . . ?
C1 N1 N2 N3 0.1(5) . . . . ?
C1 N4 C2 C3 -168.7(4) . . . . ?
C2 N4 C1 N1 -178.6(4) . . . . ?
C2 C3 C4 C5 159.7(4) . . . . ?
C1A N1A N2A N3A -0.6(4) . . . . ?
C1A N4A C2A C3A -67.2(5) . . . . ?
C1B N1B N2B N3B 0.4(4) . . . . ?
C1B N4B C2B C3B -75.8(5) . . . . ?
C3 C4 C5 O1 165.6(4) . . . . ?
C3 C4 C5 O2 -16.6(6) . . . . ?
C2A N4A C1A N1A 178.5(4) . . . . ?
C2A C3A C4A C5A 74.4(5) . . . . ?
C2B N4B C1B N1B -178.4(4) . . . . ?
C2B C3B C4B C5B 179.9(4) . . . . ?
C3A C4A C5A O1A 172.8(4) . . . . ?
C3A C4A C5A O2A -6.4(6) . . . . ?
C3B C4B C5B O1B -158.4(4) . . . . ?
C3B C4B C5B O2B 20.1(6) . . . . ?
Fe2 N4C C1C N1C 177.1(3) . . . . ?
Fe2 N4D C1D N1D -174.1(3) . . . . ?
Fe2 N4E C1E N1E 178.0(2) . . . . ?
N1C N2C N3C N4C -0.1(5) . . . . ?
N1C C2C C3C C4C -168.8(4) . . . . ?
N1D N2D N3D N4D -0.2(5) . . . . ?
N1D C2D C3D C4D 172.7(3) . . . . ?
N1E N2E N3E N4E -0.7(4) . . . . ?
N1E C2E C3E C4E -177.9(3) . . . . ?
N2C N1C C1C N4C 0.8(5) . . . . ?
N2C N1C C2C C3C -8.8(6) . . . . ?
N2C N3C N4C Fe2 -177.6(3) . . . . ?
N2C N3C N4C C1C 0.5(5) . . . . ?
N2D N1D C1D N4D -0.7(4) . . . . ?
N2D N1D C2D C3D -106.8(4) . . . . ?
N2D N3D N4D Fe2 175.0(3) . . . . ?
N2D N3D N4D C1D -0.2(4) . . . . ?
N2E N1E C1E N4E 0.1(4) . . . . ?
N2E N1E C2E C3E -112.3(4) . . . . ?
N2E N3E N4E Fe2 -177.9(3) . . . . ?
N2E N3E N4E C1E 0.8(4) . . . . ?
N3C N4C C1C N1C -0.8(4) . . . . ?
N3D N4D C1D N1D 0.6(4) . . . . ?
N3E N4E C1E N1E -0.5(4) . . . . ?
C1C N1C N2C N3C -0.4(5) . . . . ?
C1C N1C C2C C3C 172.1(4) . . . . ?
C1D N1D N2D N3D 0.6(5) . . . . ?
C1D N1D C2D C3D 74.4(5) . . . . ?
C1E N1E N2E N3E 0.4(4) . . . . ?
C1E N1E C2E C3E 66.5(5) . . . . ?
C2C N1C N2C N3C -179.7(4) . . . . ?
C2C N1C C1C N4C 180.0(4) . . . . ?
C2C C3C C4C C5C -159.8(4) . . . . ?
C2D N1D N2D N3D -178.4(3) . . . . ?
C2D N1D C1D N4D 178.1(4) . . . . ?
C2D C3D C4D C5D -179.2(4) . . . . ?
C2E N1E N2E N3E 179.3(3) . . . . ?
C2E N1E C1E N4E -178.7(4) . . . . ?
C2E C3E C4E C5E -75.3(5) . . . . ?
C3C C4C C5C O1C 12.4(6) . . . . ?
C3C C4C C5C O2C -169.3(4) . . . . ?
C3D C4D C5D O1D -6.1(6) . . . . ?
C3D C4D C5D O2D 176.9(5) . . . . ?
C3E C4E C5E O1E -177.6(4) . . . . ?
C3E C4E C5E O2E 1.2(6) . . . . ?
C7 O3 C8 C9 -156.1(5) . . . . ?
C8 O3 C7 C6 -80.8(7) . . . . ?
