#------------------------------------------------------------------------------
#$Date: 2020-12-19 05:12:33 +0200 (Sat, 19 Dec 2020) $
#$Revision: 259985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706081.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_7706081
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
;
2020-08-21 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                96.080(4)
_cell_angle_beta                 93.160(4)
_cell_angle_gamma                116.571(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6262(13)
_cell_length_b                   11.0192(13)
_cell_length_c                   27.044(3)
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      23.434
_cell_measurement_theta_min      2.204
_cell_volume                     2797.5(6)
_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      200.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61136
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    0.459
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1316
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         13866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0902P)²+9.4631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6407
_reflns_number_total             13866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03315d2.cif
_cod_data_source_block           '[Fe(4COOHTz)6](ClO4)2_HS'
_cod_database_code               7706081
_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. Restrained distances
 O2C-H2C
 1 with sigma of 0.01
3.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)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1C), C1A(H1AA), C1B(H1BA), C1C(H1CA), C1D(H1DA), C1E(H1EA)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
3.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 0.0185(3) Uani 1 2 d S . P . .
O1 O 1.1362(6) 1.1202(6) 0.2755(2) 0.0734(17) Uani 1 1 d . . . . .
H1 H 1.222(10) 1.109(5) 0.254(3) 0.110 Uiso 1 1 calc R U . . .
O2 O 1.1030(5) 0.9179(5) 0.29376(18) 0.0549(13) Uani 1 1 d . . . . .
O1A O -0.3440(4) 0.3492(5) 0.28037(17) 0.0453(12) Uani 1 1 d . . . . .
H1A H -0.3548(16) 0.406(6) 0.257(3) 0.068 Uiso 1 1 calc R U . . .
O1B O 0.5294(5) -0.2278(5) 0.25588(18) 0.0569(14) Uani 1 1 d . . . . .
H1B H 0.422(9) -0.318(7) 0.2631(19) 0.085 Uiso 1 1 calc R U . . .
O2A O -0.1160(4) 0.5017(5) 0.28595(15) 0.0396(10) Uani 1 1 d . . . . .
O2B O 0.6569(4) -0.0091(4) 0.28362(14) 0.0359(10) Uani 1 1 d . . . . .
N1 N 0.6604(4) 0.6009(5) 0.45109(16) 0.0240(10) Uani 1 1 d . . . . .
N2 N 0.6898(6) 0.5260(5) 0.4155(2) 0.0496(15) Uani 1 1 d . . . . .
N1A N 0.3481(5) 0.5443(5) 0.45830(16) 0.0263(10) Uani 1 1 d . . . . .
N1B N 0.4247(4) 0.3011(4) 0.45422(16) 0.0249(10) Uani 1 1 d . . . . .
N3 N 0.7847(6) 0.6054(6) 0.3899(2) 0.0558(16) Uani 1 1 d . . . . .
N2A N 0.3858(5) 0.6529(5) 0.43277(18) 0.0304(11) Uani 1 1 d . . . . .
N2B N 0.3001(5) 0.2414(5) 0.4245(2) 0.0437(14) Uani 1 1 d . . . . .
N4 N 0.8167(5) 0.7333(5) 0.40925(18) 0.0344(12) Uani 1 1 d . . . . .
N3A N 0.2765(5) 0.6481(5) 0.40840(18) 0.0356(12) Uani 1 1 d . . . . .
N3B N 0.2773(6) 0.1228(6) 0.4026(2) 0.0530(16) Uani 1 1 d . . . . .
N4A N 0.1633(5) 0.5367(5) 0.41830(16) 0.0261(10) Uani 1 1 d . . . . .
N4B N 0.3877(5) 0.1027(4) 0.41764(16) 0.0267(10) Uani 1 1 d . . . . .
C1 C 0.7402(6) 0.7291(6) 0.4461(2) 0.0360(14) Uani 1 1 d . . . . .
H1C H 0.742459 0.806598 0.466026 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9270(7) 0.8510(7) 0.3891(3) 0.0517(19) Uani 1 1 d . . . . .
H2A H 0.973817 0.930365 0.416076 0.062 Uiso 1 1 calc R U . . .
H2B H 0.999797 0.825870 0.377174 0.062 Uiso 1 1 calc R U . . .
C1A C 0.2103(6) 0.4751(6) 0.4487(2) 0.0283(13) Uani 1 1 d . . . . .
H1AA H 0.152725 0.393365 0.461578 0.034 Uiso 1 1 calc R U . . .
C1B C 0.4767(6) 0.2131(6) 0.4491(2) 0.0294(13) Uani 1 1 d . . . . .
H1BA H 0.564335 0.226304 0.465395 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8644(7) 0.8887(7) 0.3481(3) 0.0481(17) Uani 1 1 d . . . . .
H3A H 0.780618 0.897427 0.358561 0.058 Uiso 1 1 calc R U . . .
H3B H 0.831457 0.814392 0.319256 0.058 Uiso 1 1 calc R U . . .
C2A C 0.0197(6) 0.4972(6) 0.3956(2) 0.0306(13) Uani 1 1 d . . . . .
H2AA H 0.019196 0.573766 0.379631 0.037 Uiso 1 1 calc R U . . .
H2AB H -0.044553 0.479426 0.422077 0.037 Uiso 1 1 calc R U . . .
C2B C 0.3952(6) -0.0226(6) 0.3989(2) 0.0315(13) Uani 1 1 d . . . . .
H2BA H 0.298484 -0.096440 0.387162 0.038 Uiso 1 1 calc R U . . .
H2BB H 0.435409 -0.051935 0.426404 0.038 Uiso 1 1 calc R U . . .
C4 C 0.9678(7) 1.0241(7) 0.3314(3) 0.0478(17) Uani 1 1 d . . . . .
H4A H 0.912133 1.060711 0.313182 0.057 Uiso 1 1 calc R U . . .
H4B H 1.020416 1.091256 0.361659 0.057 Uiso 1 1 calc R U . . .
C3A C -0.0331(6) 0.3718(6) 0.3574(2) 0.0360(14) Uani 1 1 d . . . . .
H3AA H -0.023343 0.298216 0.372664 0.043 Uiso 1 1 calc R U . . .
H3AB H 0.026304 0.392625 0.329446 0.043 Uiso 1 1 calc R U . . .
C3B C 0.4849(6) -0.0021(6) 0.3567(2) 0.0309(13) Uani 1 1 d . . . . .
H3BA H 0.585368 0.057964 0.369815 0.037 Uiso 1 1 calc R U . . .
H3BB H 0.456442 0.044143 0.332121 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0740(7) 1.0134(7) 0.2984(2) 0.0453(17) Uani 1 1 d . . . . .
C4A C -0.1879(6) 0.3204(6) 0.3366(2) 0.0370(15) Uani 1 1 d . . . . .
H4AA H -0.226293 0.223545 0.320958 0.044 Uiso 1 1 calc R U . . .
H4AB H -0.242626 0.322855 0.364830 0.044 Uiso 1 1 calc R U . . .
C4B C 0.4699(6) -0.1376(6) 0.3308(2) 0.0320(13) Uani 1 1 d . . . . .
H4BA H 0.498374 -0.183536 0.355460 0.038 Uiso 1 1 calc R U . . .
H4BB H 0.369245 -0.197577 0.317910 0.038 Uiso 1 1 calc R U . . .
C5A C -0.2103(6) 0.4013(6) 0.2987(2) 0.0316(13) Uani 1 1 d . . . . .
C5B C 0.5590(6) -0.1198(6) 0.2879(2) 0.0315(13) Uani 1 1 d . . . . .
Fe2 Fe 0.000000 0.500000 0.000000 0.0195(3) Uani 1 2 d S . P . .
O1C O -0.6848(5) 0.1185(5) 0.2135(2) 0.0619(14) Uani 1 1 d . . . . .
O1D O -0.1831(5) 0.9997(4) 0.21011(17) 0.0480(13) Uani 1 1 d . . . . .
H1D H -0.237(7) 1.0031(8) 0.236(3) 0.072 Uiso 1 1 calc R U . . .
O1E O 0.8487(4) 0.6386(5) 0.21638(19) 0.0568(14) Uani 1 1 d . . . . .
H1E H 0.8566(13) 0.587(7) 0.238(3) 0.085 Uiso 1 1 calc R U . . .
O2C O -0.6919(6) -0.0704(6) 0.2386(2) 0.0742(17) Uani 1 1 d D . . . .
H2C H -0.770(7) -0.066(5) 0.257(3) 0.111 Uiso 1 1 calc DR U . . .
O2D O -0.1068(8) 1.2209(5) 0.2237(3) 0.109(3) Uani 1 1 d . . . . .
O2E O 0.6189(4) 0.4981(4) 0.21459(14) 0.0366(10) Uani 1 1 d . . . . .
N1C N -0.3002(5) 0.2558(5) 0.09305(18) 0.0353(12) Uani 1 1 d . . . . .
N1D N 0.0954(5) 0.8951(5) 0.08103(17) 0.0268(10) Uani 1 1 d . . . . .
N1E N 0.3394(5) 0.4662(4) 0.08119(17) 0.0269(10) Uani 1 1 d . . . . .
N2C N -0.2777(7) 0.3823(6) 0.1113(2) 0.0639(19) Uani 1 1 d . . . . .
N2D N 0.2078(6) 0.8790(6) 0.0972(2) 0.0550(17) Uani 1 1 d . . . . .
N2E N 0.2266(5) 0.3564(5) 0.09218(18) 0.0354(12) Uani 1 1 d . . . . .
N3C N -0.1948(6) 0.4650(6) 0.0840(2) 0.0539(16) Uani 1 1 d . . . . .
N3D N 0.1909(6) 0.7616(6) 0.0755(2) 0.0511(16) Uani 1 1 d . . . . .
N3E N 0.1155(5) 0.3527(5) 0.06879(18) 0.0341(12) Uani 1 1 d . . . . .
N4C N -0.1601(5) 0.3954(5) 0.04815(16) 0.0269(10) Uani 1 1 d . . . . .
N4D N 0.0669(4) 0.6990(4) 0.04570(16) 0.0246(10) Uani 1 1 d . . . . .
N4E N 0.1543(5) 0.4620(4) 0.04323(16) 0.0261(10) Uani 1 1 d . . . . .
C1C C -0.2284(6) 0.2658(6) 0.0545(2) 0.0368(15) Uani 1 1 d . . . . .
H1CA H -0.225914 0.191146 0.034274 0.044 Uiso 1 1 calc R U . . .
C1D C 0.0114(6) 0.7848(6) 0.0494(2) 0.0308(13) Uani 1 1 d . . . . .
H1DA H -0.075651 0.769497 0.031863 0.037 Uiso 1 1 calc R U . . .
C1E C 0.2930(6) 0.5293(6) 0.05150(19) 0.0258(12) Uani 1 1 d . . . . .
H1EA H 0.350776 0.610265 0.038289 0.031 Uiso 1 1 calc R U . . .
C2C C -0.3874(9) 0.1320(8) 0.1155(3) 0.068(2) Uani 1 1 d . . . . .
H2CA H -0.452049 0.058896 0.088505 0.082 Uiso 1 1 calc R U . . .
H2CB H -0.323995 0.099080 0.131065 0.082 Uiso 1 1 calc R U . . .
C2D C 0.0854(6) 1.0206(5) 0.0978(2) 0.0307(13) Uani 1 1 d . . . . .
H2DA H 0.048024 1.048868 0.069245 0.037 Uiso 1 1 calc R U . . .
H2DB H 0.180774 1.095228 0.110753 0.037 Uiso 1 1 calc R U . . .
C2E C 0.4832(6) 0.5018(6) 0.1019(2) 0.0315(13) Uani 1 1 d . . . . .
H2EA H 0.544864 0.519035 0.074613 0.038 Uiso 1 1 calc R U . . .
H2EB H 0.483312 0.423931 0.117037 0.038 Uiso 1 1 calc R U . . .
C3C C -0.4702(8) 0.1529(7) 0.1527(2) 0.0485(17) Uani 1 1 d . . . . .
H3CA H -0.549819 0.162633 0.135984 0.058 Uiso 1 1 calc R U . . .
H3CB H -0.410536 0.239273 0.175514 0.058 Uiso 1 1 calc R U . . .
C3D C -0.0119(6) 0.9974(6) 0.1388(2) 0.0336(14) Uani 1 1 d . . . . .
H3DA H 0.018413 0.957870 0.165458 0.040 Uiso 1 1 calc R U . . .
H3DB H -0.110045 0.931290 0.124736 0.040 Uiso 1 1 calc R U . . .
C3E C 0.5409(6) 0.6262(6) 0.1406(2) 0.0320(13) Uani 1 1 d . . . . .
H3EA H 0.481824 0.606532 0.168554 0.038 Uiso 1 1 calc R U . . .
H3EB H 0.534373 0.701896 0.125774 0.038 Uiso 1 1 calc R U . . .
C4C C -0.5299(7) 0.0330(8) 0.1837(3) 0.0525(18) Uani 1 1 d . . . . .
H4CA H -0.570475 -0.054910 0.160695 0.063 Uiso 1 1 calc R U . . .
H4CB H -0.451244 0.036471 0.206222 0.063 Uiso 1 1 calc R U . . .
C4D C -0.0079(7) 1.1324(6) 0.1609(2) 0.0416(16) Uani 1 1 d . . . . .
H4DA H 0.090588 1.196328 0.175310 0.050 Uiso 1 1 calc R U . . .
H4DB H -0.032997 1.172867 0.133378 0.050 Uiso 1 1 calc R U . . .
C4E C 0.6954(6) 0.6729(6) 0.1612(2) 0.0335(14) Uani 1 1 d . . . . .
H4EA H 0.748782 0.667086 0.132907 0.040 Uiso 1 1 calc R U . . .
H4EB H 0.737283 0.770331 0.176442 0.040 Uiso 1 1 calc R U . . .
C5C C -0.6368(7) 0.0364(7) 0.2131(2) 0.0431(16) Uani 1 1 d . . . . .
C5D C -0.1048(7) 1.1229(7) 0.2010(3) 0.0464(18) Uani 1 1 d . . . . .
C5E C 0.7146(6) 0.5916(6) 0.1993(2) 0.0345(14) Uani 1 1 d . . . . .
Cl1 Cl 0.83928(16) 0.15394(17) 0.48159(6) 0.0395(4) Uani 1 1 d . . . . .
O4 O 0.9372(13) 0.1535(10) 0.4530(5) 0.210(6) Uani 1 1 d . . . . .
O5 O 0.7382(13) 0.0360(9) 0.4836(6) 0.248(7) Uani 1 1 d . . . . .
O6 O 0.9063(14) 0.2130(14) 0.5281(5) 0.247(8) Uani 1 1 d . . . . .
O7 O 0.7957(10) 0.2522(10) 0.4702(4) 0.154(4) Uani 1 1 d . . . . .
Cl2 Cl 0.34450(16) 0.16042(16) -0.01325(6) 0.0382(4) Uani 1 1 d . . . . .
O8 O 0.3956(9) 0.1878(9) 0.0386(3) 0.127(3) Uani 1 1 d . . . . .
O9 O 0.2238(6) 0.0353(6) -0.0224(3) 0.106(2) Uani 1 1 d . . . . .
O10 O 0.4508(9) 0.1620(7) -0.0405(3) 0.134(3) Uani 1 1 d . . . . .
O11 O 0.3106(6) 0.2684(6) -0.0230(2) 0.0822(18) Uani 1 1 d . . . . .
O3 O 0.2953(7) 0.5534(7) 0.2607(3) 0.096(2) Uani 1 1 d . . . . .
C6 C 0.1618(16) 0.5785(17) 0.1924(7) 0.162(6) Uani 1 1 d . . . . .
H6A H 0.185654 0.539207 0.162261 0.194 Uiso 1 1 calc R U . . .
H6B H 0.221680 0.677972 0.198464 0.194 Uiso 1 1 calc R U . . .
H6C H 0.062038 0.558608 0.187622 0.194 Uiso 1 1 calc R U . . .
C7 C 0.1818(13) 0.529(2) 0.2279(5) 0.238(14) Uani 1 1 d . . . . .
H7A H 0.145057 0.430418 0.214201 0.285 Uiso 1 1 calc R U . . .
H7B H 0.111775 0.531762 0.250044 0.285 Uiso 1 1 calc R U . . .
C8 C 0.308(2) 0.4387(10) 0.2684(7) 0.187(11) Uani 1 1 d . . . . .
H8A H 0.340752 0.405894 0.238662 0.225 Uiso 1 1 calc R U . . .
H8B H 0.214877 0.364918 0.273548 0.225 Uiso 1 1 calc R U . . .
C9 C 0.409(2) 0.4700(16) 0.3122(5) 0.175(9) Uani 1 1 d . . . . .
H9A H 0.428363 0.391546 0.314815 0.262 Uiso 1 1 calc R U . . .
H9B H 0.370016 0.488711 0.342348 0.262 Uiso 1 1 calc R U . . .
H9C H 0.497741 0.550751 0.308951 0.262 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) . 2_666 ?
N1A Fe1 N1 88.83(16) . 2_666 ?
N1A Fe1 N1 91.17(16) 2_666 2_666 ?
N1A Fe1 N1 88.83(16) 2_666 . ?
N1A Fe1 N1 91.17(16) . . ?
N1A Fe1 N1A 180.0 2_666 . ?
N1B Fe1 N1 87.62(16) 2_666 . ?
N1B Fe1 N1 92.38(16) 2_666 2_666 ?
N1B Fe1 N1 87.62(16) . 2_666 ?
N1B Fe1 N1 92.38(16) . . ?
N1B Fe1 N1A 91.79(17) 2_666 2_666 ?
N1B Fe1 N1A 88.21(17) 2_666 . ?
N1B Fe1 N1A 91.79(17) . . ?
N1B Fe1 N1A 88.21(17) . 2_666 ?
N1B Fe1 N1B 180.0(2) 2_666 . ?
C5 O1 H1 109.5 . . ?
C5A O1A H1A 109.5 . . ?
C5B O1B H1B 109.5 . . ?
N2 N1 Fe1 120.2(3) . . ?
C1 N1 Fe1 134.0(4) . . ?
C1 N1 N2 105.7(4) . . ?
N3 N2 N1 110.3(5) . . ?
N2A N1A Fe1 123.6(3) . . ?
C1A N1A Fe1 130.8(4) . . ?
C1A N1A N2A 105.4(4) . . ?
N2B N1B Fe1 122.2(3) . . ?
C1B N1B Fe1 132.3(4) . . ?
C1B N1B N2B 105.4(4) . . ?
N2 N3 N4 106.3(5) . . ?
N3A N2A N1A 110.4(4) . . ?
N3B N2B N1B 110.4(5) . . ?
N3 N4 C2 120.1(5) . . ?
C1 N4 N3 108.6(5) . . ?
C1 N4 C2 131.3(6) . . ?
N2A N3A N4A 107.2(4) . . ?
N2B N3B N4B 107.3(5) . . ?
N3A N4A C2A 122.2(4) . . ?
C1A N4A N3A 107.4(4) . . ?
C1A N4A C2A 130.3(5) . . ?
N3B N4B C2B 121.0(5) . . ?
C1B N4B N3B 107.5(5) . . ?
C1B N4B C2B 131.5(5) . . ?
N1 C1 N4 109.0(5) . . ?
N1 C1 H1C 125.5 . . ?
N4 C1 H1C 125.5 . . ?
N4 C2 H2A 109.5 . . ?
N4 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 N4 110.6(5) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N1A C1A N4A 109.5(5) . . ?
N1A C1A H1AA 125.3 . . ?
N4A C1A H1AA 125.3 . . ?
N1B C1B N4B 109.4(5) . . ?
N1B C1B H1BA 125.3 . . ?
N4B C1B H1BA 125.3 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C2 C3 C4 113.1(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N4A C2A H2AA 109.4 . . ?
N4A C2A H2AB 109.4 . . ?
N4A C2A C3A 111.3(5) . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A H2AA 109.4 . . ?
C3A C2A H2AB 109.4 . . ?
N4B C2B H2BA 109.3 . . ?
N4B C2B H2BB 109.3 . . ?
N4B C2B C3B 111.5(5) . . ?
H2BA C2B H2BB 108.0 . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.2(6) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C2A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C2A C3A C4A 112.4(5) . . ?
H3AA C3A H3AB 107.9 . . ?
C4A C3A H3AA 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
C2B C3B H3BA 109.4 . . ?
C2B C3B H3BB 109.4 . . ?
C2B C3B C4B 111.3(5) . . ?
H3BA C3B H3BB 108.0 . . ?
C4B C3B H3BA 109.4 . . ?
C4B C3B H3BB 109.4 . . ?
O1 C5 C4 113.1(6) . . ?
O2 C5 O1 122.1(7) . . ?
O2 C5 C4 124.8(6) . . ?
C3A C4A H4AA 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A C3A 114.4(5) . . ?
C5A C4A H4AA 108.7 . . ?
C5A C4A H4AB 108.7 . . ?
C3B C4B H4BA 109.1 . . ?
C3B C4B H4BB 109.1 . . ?
H4BA C4B H4BB 107.9 . . ?
C5B C4B C3B 112.4(5) . . ?
C5B C4B H4BA 109.1 . . ?
C5B C4B H4BB 109.1 . . ?
O1A C5A C4A 111.9(5) . . ?
O2A C5A O1A 123.9(5) . . ?
O2A C5A C4A 124.1(5) . . ?
O1B C5B C4B 117.4(5) . . ?
O2B C5B O1B 120.6(5) . . ?
O2B C5B C4B 122.0(5) . . ?
N4C Fe2 N4C 180.0 2_565 . ?
N4C Fe2 N4D 87.85(17) 2_565 . ?
N4C Fe2 N4D 87.85(17) . 2_565 ?
N4C Fe2 N4D 92.15(16) 2_565 2_565 ?
N4C Fe2 N4D 92.15(17) . . ?
N4C Fe2 N4E 90.79(16) 2_565 2_565 ?
N4C Fe2 N4E 89.21(16) 2_565 . ?
N4C Fe2 N4E 90.79(16) . . ?
N4C Fe2 N4E 89.21(16) . 2_565 ?
N4D Fe2 N4D 180.0 . 2_565 ?
N4E Fe2 N4D 88.10(16) . 2_565 ?
N4E Fe2 N4D 88.10(16) 2_565 . ?
N4E Fe2 N4D 91.90(16) 2_565 2_565 ?
N4E Fe2 N4D 91.90(16) . . ?
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 123.8(5) . . ?
C1C N1C N2C 107.4(5) . . ?
C1C N1C C2C 128.8(6) . . ?
N2D N1D C2D 120.8(5) . . ?
C1D N1D N2D 107.5(5) . . ?
C1D N1D C2D 131.7(5) . . ?
N2E N1E C2E 121.8(4) . . ?
C1E N1E N2E 108.1(4) . . ?
C1E N1E C2E 130.1(5) . . ?
N3C N2C N1C 107.5(5) . . ?
N3D N2D N1D 107.7(5) . . ?
N3E N2E N1E 107.2(4) . . ?
N2C N3C N4C 110.1(5) . . ?
N2D N3D N4D 109.5(5) . . ?
N2E N3E N4E 109.7(4) . . ?
N3C N4C Fe2 121.7(4) . . ?
C1C N4C Fe2 132.4(4) . . ?
C1C N4C N3C 105.5(4) . . ?
N3D N4D Fe2 121.4(4) . . ?
C1D N4D Fe2 132.4(4) . . ?
C1D N4D N3D 106.0(4) . . ?
N3E N4E Fe2 122.3(3) . . ?
C1E N4E Fe2 131.7(4) . . ?
C1E N4E N3E 106.0(4) . . ?
N1C C1C N4C 109.5(5) . . ?
N1C C1C H1CA 125.3 . . ?
N4C C1C H1CA 125.3 . . ?
N1D C1D N4D 109.3(5) . . ?
N1D C1D H1DA 125.3 . . ?
N4D C1D H1DA 125.3 . . ?
N1E C1E H1EA 125.5 . . ?
N4E C1E N1E 109.1(5) . . ?
N4E C1E H1EA 125.5 . . ?
N1C C2C H2CA 108.7 . . ?
N1C C2C H2CB 108.7 . . ?
H2CA C2C H2CB 107.6 . . ?
C3C C2C N1C 114.4(6) . . ?
C3C C2C H2CA 108.7 . . ?
C3C C2C H2CB 108.7 . . ?
N1D C2D H2DA 109.6 . . ?
N1D C2D H2DB 109.6 . . ?
N1D C2D C3D 110.3(4) . . ?
H2DA C2D H2DB 108.1 . . ?
C3D C2D H2DA 109.6 . . ?
C3D C2D H2DB 109.6 . . ?
N1E C2E H2EA 109.4 . . ?
N1E C2E H2EB 109.4 . . ?
N1E C2E C3E 111.1(5) . . ?
H2EA C2E H2EB 108.0 . . ?
C3E C2E H2EA 109.4 . . ?
C3E C2E H2EB 109.4 . . ?
C2C C3C H3CA 109.2 . . ?
C2C C3C H3CB 109.2 . . ?
C2C C3C C4C 112.0(6) . . ?
H3CA C3C H3CB 107.9 . . ?
C4C C3C H3CA 109.2 . . ?
C4C C3C H3CB 109.2 . . ?
C2D C3D H3DA 109.6 . . ?
C2D C3D H3DB 109.6 . . ?
C2D C3D C4D 110.3(5) . . ?
H3DA C3D H3DB 108.1 . . ?
C4D C3D H3DA 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
C2E C3E H3EA 109.0 . . ?
C2E C3E H3EB 109.0 . . ?
C2E C3E C4E 113.1(5) . . ?
H3EA C3E H3EB 107.8 . . ?
C4E C3E H3EA 109.0 . . ?
C4E C3E H3EB 109.0 . . ?
C3C C4C H4CA 109.0 . . ?
C3C C4C H4CB 109.0 . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C C3C 112.9(6) . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
C3D C4D H4DA 108.4 . . ?
C3D C4D H4DB 108.4 . . ?
H4DA C4D H4DB 107.4 . . ?
C5D C4D C3D 115.7(5) . . ?
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(5) . . ?
C5E C4E H4EA 108.6 . . ?
C5E C4E H4EB 108.6 . . ?
O1C C5C O2C 120.7(7) . . ?
O1C C5C C4C 126.4(7) . . ?
O2C C5C C4C 112.7(6) . . ?
O1D C5D C4D 114.8(6) . . ?
O2D C5D O1D 122.0(6) . . ?
O2D C5D C4D 123.1(6) . . ?
O1E C5E C4E 111.7(5) . . ?
O2E C5E O1E 123.5(6) . . ?
O2E C5E C4E 124.7(5) . . ?
O4 Cl1 O6 106.9(9) . . ?
O4 Cl1 O7 110.9(6) . . ?
O5 Cl1 O4 114.6(7) . . ?
O5 Cl1 O6 109.5(10) . . ?
O5 Cl1 O7 114.4(8) . . ?
O6 Cl1 O7 99.1(7) . . ?
O8 Cl2 O11 106.5(4) . . ?
O9 Cl2 O8 108.6(5) . . ?
O9 Cl2 O11 110.2(4) . . ?
O10 Cl2 O8 108.3(6) . . ?
O10 Cl2 O9 112.5(5) . . ?
O10 Cl2 O11 110.6(4) . . ?
C7 O3 C8 114.2(14) . . ?
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 103.3 . . ?
O3 C7 H7B 103.3 . . ?
C6 C7 O3 135.6(15) . . ?
C6 C7 H7A 103.3 . . ?
C6 C7 H7B 103.3 . . ?
H7A C7 H7B 105.2 . . ?
O3 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
O3 C8 C9 109.8(11) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
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 2.181(4) 2_666 ?
Fe1 N1 2.181(4) . ?
Fe1 N1A 2.176(4) . ?
Fe1 N1A 2.176(4) 2_666 ?
Fe1 N1B 2.173(4) 2_666 ?
Fe1 N1B 2.173(4) . ?
O1 H1 1.15(10) . ?
O1 C5 1.307(7) . ?
O2 C5 1.219(8) . ?
O1A H1A 0.97(8) . ?
O1A C5A 1.314(6) . ?
O1B H1B 1.18(9) . ?
O1B C5B 1.297(7) . ?
O2A C5A 1.214(7) . ?
O2B C5B 1.221(6) . ?
N1 N2 1.343(6) . ?
N1 C1 1.309(7) . ?
N2 N3 1.294(7) . ?
N1A N2A 1.359(6) . ?
N1A C1A 1.308(7) . ?
N1B N2B 1.350(6) . ?
N1B C1B 1.313(7) . ?
N3 N4 1.330(7) . ?
N2A N3A 1.280(6) . ?
N2B N3B 1.286(7) . ?
N4 C1 1.313(7) . ?
N4 C2 1.487(7) . ?
N3A N4A 1.345(6) . ?
N3B N4B 1.337(7) . ?
N4A C1A 1.328(6) . ?
N4A C2A 1.463(6) . ?
N4B C1B 1.327(7) . ?
N4B C2B 1.459(7) . ?
C1 H1C 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.452(9) . ?
C1A H1AA 0.9500 . ?
C1B H1BA 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.539(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.496(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.497(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.530(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.516(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.503(8) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.510(7) . ?
Fe2 N4C 2.174(4) . ?
Fe2 N4C 2.174(4) 2_565 ?
Fe2 N4D 2.185(4) . ?
Fe2 N4D 2.185(4) 2_565 ?
Fe2 N4E 2.176(4) 2_565 ?
Fe2 N4E 2.176(4) . ?
O1C C5C 1.221(8) . ?
O1D H1D 0.93(8) . ?
O1D C5D 1.295(7) . ?
O1E H1E 0.88(8) . ?
O1E C5E 1.315(7) . ?
O2C H2C 1.010(10) . ?
O2C C5C 1.343(8) . ?
O2D C5D 1.194(8) . ?
O2E C5E 1.211(7) . ?
N1C N2C 1.338(7) . ?
N1C C1C 1.311(7) . ?
N1C C2C 1.482(8) . ?
N1D N2D 1.340(7) . ?
N1D C1D 1.316(7) . ?
N1D C2D 1.462(7) . ?
N1E N2E 1.344(6) . ?
N1E C1E 1.324(6) . ?
N1E C2E 1.458(7) . ?
N2C N3C 1.284(7) . ?
N2D N3D 1.292(7) . ?
N2E N3E 1.290(6) . ?
N3C N4C 1.340(6) . ?
N3D N4D 1.346(6) . ?
N3E N4E 1.364(6) . ?
N4C C1C 1.317(7) . ?
N4D C1D 1.318(7) . ?
N4E C1E 1.313(6) . ?
C1C H1CA 0.9500 . ?
C1D H1DA 0.9500 . ?
C1E H1EA 0.9500 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.439(9) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.520(7) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2E C3E 1.490(8) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.548(9) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.525(8) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3E C4E 1.535(7) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.434(9) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.516(8) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4E C5E 1.497(8) . ?
Cl1 O4 1.331(8) . ?
Cl1 O5 1.272(8) . ?
Cl1 O6 1.351(10) . ?
Cl1 O7 1.409(8) . ?
Cl2 O8 1.424(7) . ?
Cl2 O9 1.385(6) . ?
Cl2 O10 1.377(6) . ?
Cl2 O11 1.433(5) . ?
O3 C7 1.361(17) . ?
O3 C8 1.366(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.21(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.45(2) . ?
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 178.2(4) . . . . ?
Fe1 N1 C1 N4 -177.9(4) . . . . ?
Fe1 N1A N2A N3A 174.7(4) . . . . ?
Fe1 N1A C1A N4A -174.9(4) . . . . ?
Fe1 N1B N2B N3B -177.9(4) . . . . ?
Fe1 N1B C1B N4B 177.6(3) . . . . ?
N1 N2 N3 N4 -0.1(8) . . . . ?
N2 N1 C1 N4 -0.5(7) . . . . ?
N2 N3 N4 C1 -0.2(8) . . . . ?
N2 N3 N4 C2 178.2(6) . . . . ?
N1A N2A N3A N4A 1.2(6) . . . . ?
N1B N2B N3B N4B -0.1(7) . . . . ?
N3 N4 C1 N1 0.5(7) . . . . ?
N3 N4 C2 C3 89.2(8) . . . . ?
N2A N1A C1A N4A 0.4(6) . . . . ?
N2A N3A N4A C1A -1.0(6) . . . . ?
N2A N3A N4A C2A -178.5(5) . . . . ?
N2B N1B C1B N4B -0.2(6) . . . . ?
N2B N3B N4B C1B -0.1(7) . . . . ?
N2B N3B N4B C2B -179.2(5) . . . . ?
N4 C2 C3 C4 170.5(6) . . . . ?
N3A N4A C1A N1A 0.3(6) . . . . ?
N3A N4A C2A C3A 108.3(6) . . . . ?
N3B N4B C1B N1B 0.2(7) . . . . ?
N3B N4B C2B C3B 97.8(6) . . . . ?
N4A C2A C3A C4A 174.6(5) . . . . ?
N4B C2B C3B C4B -169.0(5) . . . . ?
C1 N1 N2 N3 0.4(7) . . . . ?
C1 N4 C2 C3 -92.9(8) . . . . ?
C2 N4 C1 N1 -177.7(6) . . . . ?
C2 C3 C4 C5 78.8(8) . . . . ?
C1A N1A N2A N3A -1.0(6) . . . . ?
C1A N4A C2A C3A -68.7(8) . . . . ?
C1B N1B N2B N3B 0.2(7) . . . . ?
C1B N4B C2B C3B -81.1(7) . . . . ?
C3 C4 C5 O1 164.6(6) . . . . ?
C3 C4 C5 O2 -17.1(10) . . . . ?
C2A N4A C1A N1A 177.6(5) . . . . ?
C2A C3A C4A C5A 77.4(7) . . . . ?
C2B N4B C1B N1B 179.2(5) . . . . ?
C2B C3B C4B C5B 179.8(5) . . . . ?
C3A C4A C5A O1A 177.0(5) . . . . ?
C3A C4A C5A O2A -1.9(9) . . . . ?
C3B C4B C5B O1B -163.7(6) . . . . ?
C3B C4B C5B O2B 17.5(8) . . . . ?
Fe2 N4C C1C N1C 170.9(4) . . . . ?
Fe2 N4D C1D N1D -177.4(3) . . . . ?
Fe2 N4E C1E N1E 178.9(3) . . . . ?
N1C N2C N3C N4C -0.9(8) . . . . ?
N1C C2C C3C C4C -166.2(6) . . . . ?
N1D N2D N3D N4D -0.9(8) . . . . ?
N1D C2D C3D C4D 172.8(5) . . . . ?
N1E N2E N3E N4E -1.5(6) . . . . ?
N1E C2E C3E C4E -176.5(5) . . . . ?
N2C N1C C1C N4C 0.5(7) . . . . ?
N2C N1C C2C C3C 12.0(11) . . . . ?
N2C N3C N4C Fe2 -171.9(5) . . . . ?
N2C N3C N4C C1C 1.2(8) . . . . ?
N2D N1D C1D N4D 0.9(7) . . . . ?
N2D N1D C2D C3D -100.7(6) . . . . ?
N2D N3D N4D Fe2 177.9(4) . . . . ?
N2D N3D N4D C1D 1.5(7) . . . . ?
N2E N1E C1E N4E -0.3(6) . . . . ?
N2E N1E C2E C3E -107.8(6) . . . . ?
N2E N3E N4E Fe2 -178.3(4) . . . . ?
N2E N3E N4E C1E 1.3(6) . . . . ?
N3C N4C C1C N1C -1.0(7) . . . . ?
N3D N4D C1D N1D -1.5(6) . . . . ?
N3E N4E C1E N1E -0.5(6) . . . . ?
C1C N1C N2C N3C 0.2(8) . . . . ?
C1C N1C C2C C3C -170.6(7) . . . . ?
C1D N1D N2D N3D 0.0(7) . . . . ?
C1D N1D C2D C3D 81.5(7) . . . . ?
C1E N1E N2E N3E 1.1(6) . . . . ?
C1E N1E C2E C3E 70.3(7) . . . . ?
C2C N1C N2C N3C 178.1(7) . . . . ?
C2C N1C C1C N4C -177.2(7) . . . . ?
C2C C3C C4C C5C -167.2(7) . . . . ?
C2D N1D N2D N3D -178.3(5) . . . . ?
C2D N1D C1D N4D 178.9(5) . . . . ?
C2D C3D C4D C5D 177.8(6) . . . . ?
C2E N1E N2E N3E 179.6(5) . . . . ?
C2E N1E C1E N4E -178.6(5) . . . . ?
C2E C3E C4E C5E -78.8(7) . . . . ?
C3C C4C C5C O1C 3.3(10) . . . . ?
C3C C4C C5C O2C 177.8(6) . . . . ?
C3D C4D C5D O1D -2.5(9) . . . . ?
C3D C4D C5D O2D 175.5(8) . . . . ?
C3E C4E C5E O1E -178.5(5) . . . . ?
C3E C4E C5E O2E -1.6(9) . . . . ?
C7 O3 C8 C9 -166.2(12) . . . . ?
C8 O3 C7 C6 -133(3) . . . . ?
