#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:45:09 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706819.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_7706819
loop_
_publ_author_name
'Opačak, Saša'
'Babić, Darko'
'Perić, Berislav'
'Marinić, Željko'
'Smrečki, Vilko'
'Pem, Barbara'
'Vinković Vrček, Ivana'
'Kirin, Srećko I'
_publ_section_title
;
 A ferrocene-based pseudopeptide chiroptical switch.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4504
_journal_page_last               4511
_journal_paper_doi               10.1039/d1dt00508a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C38 H42 Fe N4 O4'
_chemical_formula_sum            'C38 H42 Fe N4 O4'
_chemical_formula_weight         674.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-26 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.914(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.994(2)
_cell_length_b                   11.1776(14)
_cell_length_c                   24.045(3)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1480
_cell_measurement_theta_min      3.7040
_cell_volume                     7469.1(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11617
_diffrn_reflns_point_group_measured_fraction_full 0.747
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_theta_full        62.368
_diffrn_reflns_theta_max         62.368
_diffrn_reflns_theta_min         3.181
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1175 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0541
_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)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.468
_reflns_Friedel_fraction_full    0.505
_reflns_Friedel_fraction_max     0.505
_reflns_number_gt                5078
_reflns_number_total             8855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00508a3.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7706817--7706820.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7706819
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.500000 0.69830(19) 0.000000 0.0776(6) Uani 1 2 d S TU P . .
C11 C 0.5047(3) 0.6822(10) 0.0856(3) 0.087(2) Uani 1 1 d . U . . .
H11 H 0.479722 0.667259 0.106920 0.105 Uiso 1 1 calc R U . . .
C21 C 0.5210(4) 0.7953(11) 0.0711(4) 0.112(3) Uani 1 1 d . U . . .
H21 H 0.508358 0.868459 0.080522 0.134 Uiso 1 1 calc R U . . .
C31 C 0.5599(4) 0.7788(11) 0.0400(4) 0.110(3) Uani 1 1 d . U . . .
H31 H 0.577430 0.839260 0.025151 0.131 Uiso 1 1 calc R U . . .
C41 C 0.5679(3) 0.6528(10) 0.0350(4) 0.094(3) Uani 1 1 d . U . . .
H41 H 0.591810 0.616761 0.017049 0.113 Uiso 1 1 calc R U . . .
C51 C 0.5331(3) 0.5943(10) 0.0620(3) 0.077(2) Uani 1 1 d . U . . .
C61 C 0.5282(3) 0.4628(10) 0.0640(3) 0.073(2) Uani 1 1 d . U . . .
O11 O 0.55465(19) 0.3967(6) 0.0407(2) 0.0909(19) Uani 1 1 d . U . . .
N11 N 0.4940(2) 0.4180(6) 0.0927(3) 0.0742(19) Uani 1 1 d . U . . .
H11N H 0.477041 0.465842 0.110346 0.089 Uiso 1 1 calc R U . . .
C71 C 0.4852(3) 0.2907(9) 0.0943(4) 0.079(2) Uani 1 1 d . U . . .
H71 H 0.493299 0.256569 0.059123 0.095 Uiso 1 1 calc R U . . .
C81 C 0.5168(3) 0.2301(9) 0.1419(4) 0.099(3) Uani 1 1 d . U . . .
H81A H 0.550299 0.246067 0.137953 0.118 Uiso 1 1 calc R U . . .
H81B H 0.510021 0.264006 0.177201 0.118 Uiso 1 1 calc R U . . .
C91 C 0.5090(4) 0.0964(10) 0.1429(6) 0.135(4) Uani 1 1 d . U . . .
H91A H 0.527933 0.062660 0.175649 0.162 Uiso 1 1 calc R U . . .
H91B H 0.519873 0.060683 0.109916 0.162 Uiso 1 1 calc R U . . .
C101 C 0.4560(4) 0.0663(10) 0.1446(5) 0.139(4) Uani 1 1 d . U . . .
H10B H 0.446570 0.090849 0.180351 0.167 Uiso 1 1 calc R U . . .
H10A H 0.451601 -0.019526 0.141166 0.167 Uiso 1 1 calc R U . . .
C111 C 0.4237(4) 0.1289(10) 0.0972(5) 0.123(4) Uani 1 1 d . U . . .
H11B H 0.430124 0.096707 0.061374 0.148 Uiso 1 1 calc R U . . .
H11A H 0.390194 0.113396 0.101324 0.148 Uiso 1 1 calc R U . . .
C121 C 0.4327(3) 0.2633(9) 0.0984(4) 0.083(2) Uani 1 1 d . U . . .
H121 H 0.425390 0.292778 0.134777 0.100 Uiso 1 1 calc R U . . .
N21 N 0.4011(2) 0.3248(7) 0.0558(3) 0.088(2) Uani 1 1 d . U . . .
H21N H 0.410773 0.340744 0.024024 0.106 Uiso 1 1 calc R U . . .
C131 C 0.3570(3) 0.3572(10) 0.0654(4) 0.093(3) Uani 1 1 d . U . . .
O21 O 0.34036(19) 0.3309(8) 0.1091(3) 0.120(3) Uani 1 1 d . U . . .
C141 C 0.3275(3) 0.4261(13) 0.0201(5) 0.119(4) Uani 1 1 d . U . . .
C151 C 0.2963(4) 0.5109(14) 0.0339(6) 0.155(5) Uani 1 1 d . U . . .
H151 H 0.292780 0.523556 0.071404 0.186 Uiso 1 1 calc R U . . .
C161 C 0.2695(6) 0.5790(19) -0.0069(10) 0.222(8) Uani 1 1 d . U . . .
H161 H 0.247998 0.635607 0.003567 0.266 Uiso 1 1 calc R U . . .
C171 C 0.2743(9) 0.564(3) -0.0611(11) 0.276(13) Uani 1 1 d . U . . .
H171 H 0.258053 0.614578 -0.087757 0.331 Uiso 1 1 calc R U . . .
C181 C 0.3037(7) 0.474(3) -0.0776(9) 0.246(10) Uani 1 1 d . U . . .
H181 H 0.304871 0.458006 -0.115332 0.296 Uiso 1 1 calc R U . . .
C191 C 0.3316(4) 0.4068(15) -0.0360(6) 0.168(6) Uani 1 1 d . U . . .
H191 H 0.352816 0.349233 -0.046249 0.201 Uiso 1 1 calc R U . . .
C12 C 0.2320(3) 0.3179(11) 0.1398(4) 0.113(3) Uani 1 1 d . U . . .
H12 H 0.259065 0.330685 0.121568 0.136 Uiso 1 1 calc R U . . .
C22 C 0.1842(3) 0.3075(13) 0.1143(5) 0.137(3) Uani 1 1 d . U . . .
H22 H 0.174466 0.307870 0.075919 0.165 Uiso 1 1 calc R U . . .
C32 C 0.1539(3) 0.2965(12) 0.1560(5) 0.133(3) Uani 1 1 d . U . . .
H32 H 0.120430 0.293713 0.150194 0.159 Uiso 1 1 calc R U . . .
C42 C 0.1824(3) 0.2905(10) 0.2085(4) 0.103(2) Uani 1 1 d . U . . .
H42 H 0.171479 0.279001 0.243171 0.124 Uiso 1 1 calc R U . . .
C52 C 0.2314(3) 0.3054(9) 0.1980(4) 0.087(2) Uani 1 1 d . U . . .
C62 C 0.2721(3) 0.3070(8) 0.2443(4) 0.081(2) Uani 1 1 d . U . . .
O12 O 0.26594(17) 0.3000(6) 0.2941(2) 0.0909(18) Uani 1 1 d . U . . .
N12 N 0.31647(19) 0.3211(7) 0.2284(3) 0.079(2) Uani 1 1 d . U . . .
H12N H 0.320002 0.317785 0.193401 0.095 Uiso 1 1 calc R U . . .
C72 C 0.3583(2) 0.3417(8) 0.2692(3) 0.071(2) Uani 1 1 d . U . . .
H72 H 0.348052 0.386448 0.300767 0.085 Uiso 1 1 calc R U . . .
C82 C 0.3817(3) 0.2270(9) 0.2915(4) 0.093(3) Uani 1 1 d . U . . .
H82D H 0.390615 0.179320 0.260605 0.112 Uiso 1 1 calc R U . . .
H82C H 0.359111 0.181100 0.310422 0.112 Uiso 1 1 calc R U . . .
C92 C 0.4267(3) 0.2543(10) 0.3325(4) 0.113(3) Uani 1 1 d . U . . .
H92D H 0.417500 0.298511 0.364240 0.135 Uiso 1 1 calc R U . . .
H92C H 0.441421 0.179790 0.346386 0.135 Uiso 1 1 calc R U . . .
C102 C 0.4626(3) 0.3258(10) 0.3050(4) 0.104(3) Uani 1 1 d . U . . .
H10D H 0.473148 0.280521 0.274322 0.125 Uiso 1 1 calc R U . . .
H10C H 0.490485 0.342735 0.331854 0.125 Uiso 1 1 calc R U . . .
C112 C 0.4395(3) 0.4423(10) 0.2831(3) 0.095(3) Uani 1 1 d . U . . .
H11C H 0.462487 0.487954 0.264569 0.114 Uiso 1 1 calc R U . . .
H11D H 0.430885 0.489450 0.314230 0.114 Uiso 1 1 calc R U . . .
C122 C 0.3944(2) 0.4192(8) 0.2417(3) 0.071(2) Uani 1 1 d . U . . .
H122 H 0.404181 0.374519 0.209866 0.085 Uiso 1 1 calc R U . . .
N22 N 0.3724(2) 0.5298(7) 0.2206(3) 0.0764(19) Uani 1 1 d . U . . .
H22N H 0.348395 0.558200 0.235552 0.092 Uiso 1 1 calc R U . . .
C132 C 0.3888(3) 0.5892(9) 0.1781(4) 0.085(2) Uani 1 1 d . U . . .
O22 O 0.4218(2) 0.5497(6) 0.1535(2) 0.099(2) Uani 1 1 d . U . . .
C142 C 0.3652(3) 0.7042(11) 0.1628(5) 0.101(3) Uani 1 1 d . U . . .
C152 C 0.3662(4) 0.7482(13) 0.1097(6) 0.150(5) Uani 1 1 d . U . . .
H152 H 0.380906 0.702014 0.084483 0.180 Uiso 1 1 calc R U . . .
C162 C 0.3467(6) 0.857(2) 0.0913(9) 0.231(9) Uani 1 1 d . U . . .
H162 H 0.347305 0.881351 0.054504 0.278 Uiso 1 1 calc R U . . .
C172 C 0.3267(6) 0.926(2) 0.1284(12) 0.260(11) Uani 1 1 d . U . . .
H172 H 0.313900 1.000355 0.117440 0.313 Uiso 1 1 calc R U . . .
C182 C 0.3253(5) 0.8867(15) 0.1820(10) 0.217(8) Uani 1 1 d . U . . .
H182 H 0.311224 0.934929 0.207020 0.261 Uiso 1 1 calc R U . . .
C192 C 0.3444(3) 0.7757(11) 0.2002(6) 0.141(4) Uani 1 1 d . U . . .
H192 H 0.343147 0.750518 0.236885 0.169 Uiso 1 1 calc R U . . .
Fe2 Fe 0.19230(4) 0.44924(18) 0.17002(6) 0.1034(6) Uani 1 1 d . U . . .
C13 C 0.1605(3) 0.5854(11) 0.2103(4) 0.113(3) Uani 1 1 d . U . . .
H13 H 0.139877 0.577155 0.237584 0.136 Uiso 1 1 calc R U . . .
C23 C 0.1474(4) 0.5918(13) 0.1524(5) 0.142(4) Uani 1 1 d . U . . .
H23 H 0.115992 0.586465 0.134748 0.171 Uiso 1 1 calc R U . . .
C33 C 0.1890(4) 0.6076(12) 0.1245(5) 0.148(4) Uani 1 1 d . U . . .
H33 H 0.189894 0.616898 0.086198 0.177 Uiso 1 1 calc R U . . .
C43 C 0.2287(4) 0.6063(10) 0.1671(5) 0.118(3) Uani 1 1 d . U . . .
H43 H 0.260884 0.612586 0.161287 0.142 Uiso 1 1 calc R U . . .
C53 C 0.2119(3) 0.5939(9) 0.2195(4) 0.096(2) Uani 1 1 d . U . . .
C63 C 0.2432(3) 0.5801(9) 0.2734(4) 0.088(3) Uani 1 1 d . U . . .
O13 O 0.28792(17) 0.5883(6) 0.2748(3) 0.0968(19) Uani 1 1 d . U . . .
N13 N 0.2225(2) 0.5625(6) 0.3202(3) 0.082(2) Uani 1 1 d . U . . .
H13N H 0.191686 0.565462 0.318287 0.099 Uiso 1 1 calc R U . . .
C73 C 0.2504(3) 0.5387(9) 0.3741(4) 0.084(2) Uani 1 1 d . U . . .
H73 H 0.278806 0.492138 0.367286 0.101 Uiso 1 1 calc R U . . .
C83 C 0.2679(3) 0.6533(10) 0.4038(5) 0.116(3) Uani 1 1 d . U . . .
H83F H 0.240505 0.702622 0.409873 0.139 Uiso 1 1 calc R U . . .
H83E H 0.287613 0.697785 0.380468 0.139 Uiso 1 1 calc R U . . .
C93 C 0.2972(3) 0.6253(12) 0.4598(5) 0.135(4) Uani 1 1 d . U . . .
H93E H 0.307024 0.699552 0.478661 0.162 Uiso 1 1 calc R U . . .
H93F H 0.325980 0.581867 0.453330 0.162 Uiso 1 1 calc R U . . .
C103 C 0.2685(4) 0.5506(13) 0.4976(5) 0.140(4) Uani 1 1 d . U . . .
H10E H 0.288658 0.530906 0.532066 0.168 Uiso 1 1 calc R U . . .
H10F H 0.241200 0.596544 0.507223 0.168 Uiso 1 1 calc R U . . .
C113 C 0.2510(3) 0.4377(12) 0.4680(4) 0.115(3) Uani 1 1 d . U . . .
H11E H 0.231035 0.393758 0.491224 0.139 Uiso 1 1 calc R U . . .
H11F H 0.278409 0.387909 0.462489 0.139 Uiso 1 1 calc R U . . .
C123 C 0.2215(3) 0.4641(9) 0.4101(3) 0.084(2) Uani 1 1 d . U . . .
H123 H 0.192577 0.509117 0.416457 0.101 Uiso 1 1 calc R U . . .
N23 N 0.2065(2) 0.3515(7) 0.3824(3) 0.085(2) Uani 1 1 d . U . . .
H23N H 0.223428 0.323052 0.357857 0.102 Uiso 1 1 calc R U . . .
O23 O 0.14202(19) 0.3290(6) 0.4291(2) 0.100(2) Uani 1 1 d . U . . .
C133 C 0.1672(3) 0.2904(9) 0.3938(4) 0.084(2) Uani 1 1 d . U . . .
C143 C 0.1560(4) 0.1760(10) 0.3636(4) 0.093(3) Uani 1 1 d . U . . .
C153 C 0.1087(4) 0.1380(11) 0.3566(5) 0.120(4) Uani 1 1 d . U . . .
H153 H 0.085178 0.183247 0.371062 0.144 Uiso 1 1 calc R U . . .
C163 C 0.0963(6) 0.0334(15) 0.3283(6) 0.157(5) Uani 1 1 d . U . . .
H163 H 0.064325 0.008847 0.322432 0.189 Uiso 1 1 calc R U . . .
C173 C 0.1311(7) -0.0328(16) 0.3093(6) 0.182(7) Uani 1 1 d . U . . .
H173 H 0.122530 -0.104872 0.291489 0.218 Uiso 1 1 calc R U . . .
C183 C 0.1776(6) 0.0001(13) 0.3149(6) 0.175(6) Uani 1 1 d . U . . .
H183 H 0.200549 -0.047999 0.301029 0.210 Uiso 1 1 calc R U . . .
C193 C 0.1907(4) 0.1072(11) 0.3416(5) 0.127(4) Uani 1 1 d . U . . .
H193 H 0.222471 0.132871 0.344832 0.152 Uiso 1 1 calc R U . . .
Fe3 Fe 0.000000 0.18371(17) 0.500000 0.0775(6) Uani 1 2 d S TU P . .
C14 C 0.0722(3) 0.1988(9) 0.5151(4) 0.088(2) Uani 1 1 d . U . . .
H14 H 0.092906 0.212119 0.488263 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0580(4) 0.0861(10) 0.5326(5) 0.114(3) Uani 1 1 d . U . . .
H24 H 0.067265 0.012631 0.519220 0.136 Uiso 1 1 calc R U . . .
C34 C 0.0275(4) 0.1037(11) 0.5734(5) 0.118(4) Uani 1 1 d . U . . .
H34 H 0.013713 0.043248 0.592777 0.142 Uiso 1 1 calc R U . . .
C44 C 0.0207(3) 0.2276(10) 0.5810(4) 0.091(3) Uani 1 1 d . U . . .
H44 H 0.001003 0.262277 0.604959 0.109 Uiso 1 1 calc R U . . .
C54 C 0.0497(3) 0.2910(9) 0.5449(3) 0.070(2) Uani 1 1 d . U . . .
C64 C 0.0516(2) 0.4203(8) 0.5393(3) 0.0638(19) Uani 1 1 d . U . . .
O14 O 0.02846(16) 0.4864(5) 0.5671(2) 0.0779(16) Uani 1 1 d . U . . .
N14 N 0.07939(18) 0.4635(6) 0.5019(2) 0.0639(16) Uani 1 1 d . U . . .
H14N H 0.096149 0.415078 0.484281 0.077 Uiso 1 1 calc R U . . .
C74 C 0.0812(2) 0.5906(7) 0.4910(3) 0.0633(19) Uani 1 1 d . U . . .
H74 H 0.049352 0.623880 0.494713 0.076 Uiso 1 1 calc R U . . .
C84 C 0.1175(3) 0.6552(7) 0.5327(3) 0.077(2) Uani 1 1 d . U . . .
H84G H 0.110506 0.638598 0.570443 0.092 Uiso 1 1 calc R U . . .
H84H H 0.149545 0.625447 0.529145 0.092 Uiso 1 1 calc R U . . .
C94 C 0.1161(3) 0.7887(8) 0.5228(4) 0.097(3) Uani 1 1 d . U . . .
H94G H 0.140065 0.827474 0.549238 0.116 Uiso 1 1 calc R U . . .
H94H H 0.084720 0.819573 0.528752 0.116 Uiso 1 1 calc R U . . .
C104 C 0.1260(3) 0.8170(8) 0.4628(4) 0.101(3) Uani 1 1 d . U . . .
H10G H 0.123017 0.902439 0.456127 0.121 Uiso 1 1 calc R U . . .
H10H H 0.158554 0.793320 0.457887 0.121 Uiso 1 1 calc R U . . .
C114 C 0.0904(3) 0.7505(9) 0.4212(4) 0.088(3) Uani 1 1 d . U . . .
H11H H 0.058147 0.779133 0.424187 0.105 Uiso 1 1 calc R U . . .
H11G H 0.097644 0.766644 0.383433 0.105 Uiso 1 1 calc R U . . .
C124 C 0.0926(3) 0.6171(8) 0.4317(3) 0.068(2) Uani 1 1 d . U . . .
H124 H 0.125617 0.590838 0.429114 0.082 Uiso 1 1 calc R U . . .
N24 N 0.06080(19) 0.5504(6) 0.3897(3) 0.0692(18) Uani 1 1 d . U . . .
H24N H 0.032071 0.532699 0.396149 0.083 Uiso 1 1 calc R U . . .
C134 C 0.0762(3) 0.5171(8) 0.3417(3) 0.072(2) Uani 1 1 d . U . . .
O24 O 0.11631(17) 0.5467(6) 0.3294(2) 0.0943(19) Uani 1 1 d . U . . .
C144 C 0.0440(2) 0.4397(8) 0.3033(3) 0.071(2) Uani 1 1 d . U . . .
C154 C 0.0641(3) 0.3673(9) 0.2665(4) 0.092(3) Uani 1 1 d . U . . .
H154 H 0.097093 0.370268 0.265045 0.110 Uiso 1 1 calc R U . . .
C164 C 0.0363(4) 0.2901(10) 0.2316(4) 0.113(3) Uani 1 1 d . U . . .
H164 H 0.050666 0.240218 0.207527 0.135 Uiso 1 1 calc R U . . .
C174 C -0.0123(4) 0.2867(11) 0.2324(4) 0.116(4) Uani 1 1 d . U . . .
H174 H -0.031228 0.235123 0.208660 0.139 Uiso 1 1 calc R U . . .
C184 C -0.0326(3) 0.3587(12) 0.2678(4) 0.132(5) Uani 1 1 d . U . . .
H184 H -0.065765 0.356215 0.268540 0.159 Uiso 1 1 calc R U . . .
C194 C -0.0048(3) 0.4372(10) 0.3036(3) 0.095(3) Uani 1 1 d . U . . .
H194 H -0.019353 0.487341 0.327367 0.114 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 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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C51 Fe1 C51 109.9(6) 2_655 . ?
C51 Fe1 C31 151.4(4) 2_655 . ?
C51 Fe1 C31 68.2(4) . . ?
C51 Fe1 C31 68.2(4) 2_655 2_655 ?
C51 Fe1 C31 151.4(4) . 2_655 ?
C31 Fe1 C31 127.6(7) . 2_655 ?
C51 Fe1 C41 40.2(3) 2_655 2_655 ?
C51 Fe1 C41 118.7(4) . 2_655 ?
C31 Fe1 C41 166.7(5) . 2_655 ?
C31 Fe1 C41 41.1(4) 2_655 2_655 ?
C51 Fe1 C41 118.7(4) 2_655 . ?
C51 Fe1 C41 40.2(3) . . ?
C31 Fe1 C41 41.1(4) . . ?
C31 Fe1 C41 166.7(5) 2_655 . ?
C41 Fe1 C41 151.3(6) 2_655 . ?
C51 Fe1 C21 167.9(4) 2_655 . ?
C51 Fe1 C21 68.2(4) . . ?
C31 Fe1 C21 40.2(4) . . ?
C31 Fe1 C21 107.3(5) 2_655 . ?
C41 Fe1 C21 129.3(4) 2_655 . ?
C41 Fe1 C21 68.3(5) . . ?
C51 Fe1 C21 68.2(4) 2_655 2_655 ?
C51 Fe1 C21 167.9(4) . 2_655 ?
C31 Fe1 C21 107.3(5) . 2_655 ?
C31 Fe1 C21 40.2(4) 2_655 2_655 ?
C41 Fe1 C21 68.3(5) 2_655 2_655 ?
C41 Fe1 C21 129.3(4) . 2_655 ?
C21 Fe1 C21 116.2(7) . 2_655 ?
C51 Fe1 C11 131.0(4) 2_655 . ?
C51 Fe1 C11 40.8(3) . . ?
C31 Fe1 C11 67.5(4) . . ?
C31 Fe1 C11 117.4(4) 2_655 . ?
C41 Fe1 C11 109.5(4) 2_655 . ?
C41 Fe1 C11 67.8(4) . . ?
C21 Fe1 C11 39.9(4) . . ?
C21 Fe1 C11 149.2(5) 2_655 . ?
C51 Fe1 C11 40.8(3) 2_655 2_655 ?
C51 Fe1 C11 131.0(4) . 2_655 ?
C31 Fe1 C11 117.4(4) . 2_655 ?
C31 Fe1 C11 67.5(4) 2_655 2_655 ?
C41 Fe1 C11 67.8(4) 2_655 2_655 ?
C41 Fe1 C11 109.5(4) . 2_655 ?
C21 Fe1 C11 149.2(5) . 2_655 ?
C21 Fe1 C11 39.9(4) 2_655 2_655 ?
C11 Fe1 C11 170.0(6) . 2_655 ?
C21 C11 C51 108.0(9) . . ?
C21 C11 Fe1 69.9(5) . . ?
C51 C11 Fe1 68.5(5) . . ?
C11 C21 C31 108.1(10) . . ?
C11 C21 Fe1 70.2(5) . . ?
C31 C21 Fe1 69.5(6) . . ?
C21 C31 C41 108.2(10) . . ?
C21 C31 Fe1 70.3(6) . . ?
C41 C31 Fe1 69.8(6) . . ?
C51 C41 C31 107.2(10) . . ?
C51 C41 Fe1 69.1(5) . . ?
C31 C41 Fe1 69.2(6) . . ?
C41 C51 C11 108.4(10) . . ?
C41 C51 C61 123.5(9) . . ?
C11 C51 C61 128.1(8) . . ?
C41 C51 Fe1 70.8(5) . . ?
C11 C51 Fe1 70.7(5) . . ?
C61 C51 Fe1 123.9(6) . . ?
O11 C61 N11 121.1(9) . . ?
O11 C61 C51 121.5(8) . . ?
N11 C61 C51 117.4(8) . . ?
C61 N11 C71 121.0(7) . . ?
N11 C71 C121 111.7(7) . . ?
N11 C71 C81 112.0(8) . . ?
C121 C71 C81 110.1(7) . . ?
C91 C81 C71 112.5(10) . . ?
C81 C91 C101 111.2(9) . . ?
C91 C101 C111 111.7(9) . . ?
C121 C111 C101 110.7(11) . . ?
N21 C121 C71 112.0(7) . . ?
N21 C121 C111 111.8(9) . . ?
C71 C121 C111 111.0(8) . . ?
C131 N21 C121 120.5(7) . . ?
O21 C131 N21 122.4(10) . . ?
O21 C131 C141 120.6(9) . . ?
N21 C131 C141 117.0(9) . . ?
C151 C141 C191 118.6(14) . . ?
C151 C141 C131 119.7(12) . . ?
C191 C141 C131 121.7(13) . . ?
C141 C151 C161 121.2(17) . . ?
C171 C161 C151 121(2) . . ?
C161 C171 C181 120(3) . . ?
C171 C181 C191 119(2) . . ?
C141 C191 C181 120.4(17) . . ?
C22 C12 C52 107.4(8) . . ?
C22 C12 Fe2 71.5(6) . . ?
C52 C12 Fe2 69.1(6) . . ?
C32 C22 C12 108.8(9) . . ?
C32 C22 Fe2 68.3(7) . . ?
C12 C22 Fe2 68.3(6) . . ?
C22 C32 C42 108.6(8) . . ?
C22 C32 Fe2 71.8(7) . . ?
C42 C32 Fe2 70.1(6) . . ?
C32 C42 C52 106.7(8) . . ?
C32 C42 Fe2 69.2(7) . . ?
C52 C42 Fe2 68.5(6) . . ?
C12 C52 C42 108.2(8) . . ?
C12 C52 C62 129.7(7) . . ?
C42 C52 C62 122.1(8) . . ?
C12 C52 Fe2 70.1(6) . . ?
C42 C52 Fe2 70.1(6) . . ?
C62 C52 Fe2 125.1(7) . . ?
O12 C62 N12 121.4(8) . . ?
O12 C62 C52 122.7(7) . . ?
N12 C62 C52 115.8(8) . . ?
C62 N12 C72 121.4(6) . . ?
N12 C72 C82 112.6(7) . . ?
N12 C72 C122 108.4(6) . . ?
C82 C72 C122 110.6(6) . . ?
C72 C82 C92 110.3(8) . . ?
C102 C92 C82 111.4(8) . . ?
C92 C102 C112 109.3(7) . . ?
C102 C112 C122 111.3(8) . . ?
N22 C122 C112 111.5(7) . . ?
N22 C122 C72 111.0(6) . . ?
C112 C122 C72 110.4(6) . . ?
C132 N22 C122 121.2(7) . . ?
O22 C132 N22 122.1(9) . . ?
O22 C132 C142 122.0(9) . . ?
N22 C132 C142 116.0(8) . . ?
C152 C142 C192 117.1(13) . . ?
C152 C142 C132 119.2(12) . . ?
C192 C142 C132 123.6(11) . . ?
C142 C152 C162 124.2(18) . . ?
C172 C162 C152 118(2) . . ?
C162 C172 C182 120(2) . . ?
C172 C182 C192 122(2) . . ?
C142 C192 C182 118.9(16) . . ?
C52 Fe2 C32 68.8(4) . . ?
C52 Fe2 C12 40.8(4) . . ?
C32 Fe2 C12 68.5(4) . . ?
C52 Fe2 C43 116.4(4) . . ?
C32 Fe2 C43 168.5(4) . . ?
C12 Fe2 C43 108.2(4) . . ?
C52 Fe2 C42 41.5(3) . . ?
C32 Fe2 C42 40.7(4) . . ?
C12 Fe2 C42 69.1(4) . . ?
C43 Fe2 C42 149.7(4) . . ?
C52 Fe2 C23 171.1(4) . . ?
C32 Fe2 C23 108.8(5) . . ?
C12 Fe2 C23 147.2(5) . . ?
C43 Fe2 C23 67.6(5) . . ?
C42 Fe2 C23 131.3(4) . . ?
C52 Fe2 C53 109.9(4) . . ?
C32 Fe2 C53 149.8(4) . . ?
C12 Fe2 C53 131.4(3) . . ?
C43 Fe2 C53 40.3(4) . . ?
C42 Fe2 C53 117.8(4) . . ?
C23 Fe2 C53 67.6(5) . . ?
C52 Fe2 C13 132.8(4) . . ?
C32 Fe2 C13 116.7(4) . . ?
C12 Fe2 C13 171.3(4) . . ?
C43 Fe2 C13 68.0(4) . . ?
C42 Fe2 C13 109.9(4) . . ?
C23 Fe2 C13 39.8(4) . . ?
C53 Fe2 C13 40.8(3) . . ?
C52 Fe2 C22 67.6(4) . . ?
C32 Fe2 C22 39.9(4) . . ?
C12 Fe2 C22 40.2(4) . . ?
C43 Fe2 C22 130.8(4) . . ?
C42 Fe2 C22 67.5(5) . . ?
C23 Fe2 C22 116.5(5) . . ?
C53 Fe2 C22 169.6(3) . . ?
C13 Fe2 C22 148.1(4) . . ?
C52 Fe2 C33 147.6(4) . . ?
C32 Fe2 C33 129.9(5) . . ?
C12 Fe2 C33 114.8(4) . . ?
C43 Fe2 C33 40.4(4) . . ?
C42 Fe2 C33 169.2(4) . . ?
C23 Fe2 C33 40.4(4) . . ?
C53 Fe2 C33 67.9(5) . . ?
C13 Fe2 C33 67.9(4) . . ?
C22 Fe2 C33 108.4(5) . . ?
C23 C13 C53 106.9(8) . . ?
C23 C13 Fe2 69.3(7) . . ?
C53 C13 Fe2 68.9(6) . . ?
C13 C23 C33 110.1(10) . . ?
C13 C23 Fe2 70.8(6) . . ?
C33 C23 Fe2 71.1(7) . . ?
C43 C33 C23 105.8(10) . . ?
C43 C33 Fe2 68.2(7) . . ?
C23 C33 Fe2 68.5(7) . . ?
C53 C43 C33 109.2(9) . . ?
C53 C43 Fe2 70.2(6) . . ?
C33 C43 Fe2 71.4(7) . . ?
C43 C53 C13 107.9(10) . . ?
C43 C53 C63 124.5(8) . . ?
C13 C53 C63 127.3(8) . . ?
C43 C53 Fe2 69.6(7) . . ?
C13 C53 Fe2 70.3(7) . . ?
C63 C53 Fe2 121.0(7) . . ?
O13 C63 N13 121.3(9) . . ?
O13 C63 C53 120.0(8) . . ?
N13 C63 C53 118.7(7) . . ?
C63 N13 C73 122.4(6) . . ?
N13 C73 C123 110.2(6) . . ?
N13 C73 C83 111.9(8) . . ?
C123 C73 C83 111.3(8) . . ?
C73 C83 C93 110.5(10) . . ?
C83 C93 C103 111.9(8) . . ?
C113 C103 C93 109.9(9) . . ?
C103 C113 C123 111.8(10) . . ?
N23 C123 C73 111.0(7) . . ?
N23 C123 C113 109.6(9) . . ?
C73 C123 C113 110.7(7) . . ?
C133 N23 C123 122.6(7) . . ?
O23 C133 N23 120.3(10) . . ?
O23 C133 C143 121.8(8) . . ?
N23 C133 C143 117.8(8) . . ?
C153 C143 C193 119.0(12) . . ?
C153 C143 C133 117.9(10) . . ?
C193 C143 C133 123.0(10) . . ?
C163 C153 C143 120.2(14) . . ?
C173 C163 C153 119.0(16) . . ?
C183 C173 C163 123.2(18) . . ?
C173 C183 C193 118.8(15) . . ?
C183 C193 C143 119.7(13) . . ?
C14 Fe3 C14 170.4(6) 2_556 . ?
C14 Fe3 C44 108.5(4) 2_556 . ?
C14 Fe3 C44 69.0(4) . . ?
C14 Fe3 C44 69.0(4) 2_556 2_556 ?
C14 Fe3 C44 108.5(4) . 2_556 ?
C44 Fe3 C44 151.9(6) . 2_556 ?
C14 Fe3 C24 148.3(5) 2_556 . ?
C14 Fe3 C24 40.5(4) . . ?
C44 Fe3 C24 68.7(4) . . ?
C44 Fe3 C24 128.6(4) 2_556 . ?
C14 Fe3 C24 40.5(4) 2_556 2_556 ?
C14 Fe3 C24 148.3(5) . 2_556 ?
C44 Fe3 C24 128.6(4) . 2_556 ?
C44 Fe3 C24 68.7(4) 2_556 2_556 ?
C24 Fe3 C24 115.1(7) . 2_556 ?
C14 Fe3 C54 41.6(3) 2_556 2_556 ?
C14 Fe3 C54 130.5(4) . 2_556 ?
C44 Fe3 C54 117.6(4) . 2_556 ?
C44 Fe3 C54 41.6(3) 2_556 2_556 ?
C24 Fe3 C54 168.4(4) . 2_556 ?
C24 Fe3 C54 69.5(4) 2_556 2_556 ?
C14 Fe3 C34 67.5(4) 2_556 2_556 ?
C14 Fe3 C34 117.2(4) . 2_556 ?
C44 Fe3 C34 166.2(5) . 2_556 ?
C44 Fe3 C34 40.6(4) 2_556 2_556 ?
C24 Fe3 C34 107.3(5) . 2_556 ?
C24 Fe3 C34 39.9(4) 2_556 2_556 ?
C54 Fe3 C34 68.9(4) 2_556 2_556 ?
C14 Fe3 C54 130.5(4) 2_556 . ?
C14 Fe3 C54 41.6(3) . . ?
C44 Fe3 C54 41.6(3) . . ?
C44 Fe3 C54 117.6(4) 2_556 . ?
C24 Fe3 C54 69.5(4) . . ?
C24 Fe3 C54 168.4(4) 2_556 . ?
C54 Fe3 C54 108.2(5) 2_556 . ?
C34 Fe3 C54 150.9(4) 2_556 . ?
C14 Fe3 C34 117.2(4) 2_556 . ?
C14 Fe3 C34 67.5(4) . . ?
C44 Fe3 C34 40.6(4) . . ?
C44 Fe3 C34 166.2(5) 2_556 . ?
C24 Fe3 C34 39.9(4) . . ?
C24 Fe3 C34 107.3(5) 2_556 . ?
C54 Fe3 C34 150.9(4) 2_556 . ?
C34 Fe3 C34 128.1(7) 2_556 . ?
C54 Fe3 C34 68.9(4) . . ?
C24 C14 C54 109.7(8) . . ?
C24 C14 Fe3 70.4(5) . . ?
C54 C14 Fe3 70.3(4) . . ?
C34 C24 C14 107.8(10) . . ?
C34 C24 Fe3 70.5(6) . . ?
C14 C24 Fe3 69.1(5) . . ?
C24 C34 C44 109.4(10) . . ?
C24 C34 Fe3 69.6(6) . . ?
C44 C34 Fe3 68.9(6) . . ?
C34 C44 C54 108.1(9) . . ?
C34 C44 Fe3 70.5(7) . . ?
C54 C44 Fe3 70.0(5) . . ?
C14 C54 C44 104.9(9) . . ?
C14 C54 C64 130.0(7) . . ?
C44 C54 C64 124.9(8) . . ?
C14 C54 Fe3 68.1(5) . . ?
C44 C54 Fe3 68.4(5) . . ?
C64 C54 Fe3 124.4(6) . . ?
O14 C64 N14 122.1(8) . . ?
O14 C64 C54 121.3(7) . . ?
N14 C64 C54 116.6(7) . . ?
C64 N14 C74 120.5(6) . . ?
N14 C74 C84 112.5(7) . . ?
N14 C74 C124 112.0(6) . . ?
C84 C74 C124 109.0(6) . . ?
C94 C84 C74 111.3(8) . . ?
C84 C94 C104 110.3(7) . . ?
C114 C104 C94 109.9(7) . . ?
C124 C114 C104 111.3(8) . . ?
N24 C124 C114 112.3(8) . . ?
N24 C124 C74 111.5(6) . . ?
C114 C124 C74 109.8(7) . . ?
C134 N24 C124 120.4(6) . . ?
O24 C134 N24 121.8(7) . . ?
O24 C134 C144 120.4(7) . . ?
N24 C134 C144 117.8(6) . . ?
C194 C144 C154 118.6(8) . . ?
C194 C144 C134 122.7(8) . . ?
C154 C144 C134 118.7(7) . . ?
C144 C154 C164 121.2(8) . . ?
C174 C164 C154 120.1(10) . . ?
C184 C174 C164 119.3(10) . . ?
C174 C184 C194 121.1(9) . . ?
C144 C194 C184 119.6(9) . . ?
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 C51 2.025(9) 2_655 ?
Fe1 C51 2.026(9) . ?
Fe1 C31 2.040(10) . ?
Fe1 C31 2.040(10) 2_655 ?
Fe1 C41 2.048(9) 2_655 ?
Fe1 C41 2.048(9) . ?
Fe1 C21 2.051(10) . ?
Fe1 C21 2.051(10) 2_655 ?
Fe1 C11 2.055(8) . ?
Fe1 C11 2.055(8) 2_655 ?
C11 C21 1.403(13) . ?
C11 C51 1.424(12) . ?
C21 C31 1.406(13) . ?
C31 C41 1.433(14) . ?
C41 C51 1.399(11) . ?
C51 C61 1.477(12) . ?
C61 O11 1.226(9) . ?
C61 N11 1.344(9) . ?
N11 C71 1.445(10) . ?
C71 C121 1.517(11) . ?
C71 C81 1.518(12) . ?
C81 C91 1.511(13) . ?
C91 C101 1.525(14) . ?
C101 C111 1.535(15) . ?
C111 C121 1.523(13) . ?
C121 N21 1.444(11) . ?
N21 C131 1.332(10) . ?
C131 O21 1.235(10) . ?
C131 C141 1.500(14) . ?
C141 C151 1.357(17) . ?
C141 C191 1.382(15) . ?
C151 C161 1.389(19) . ?
C161 C171 1.33(3) . ?
C171 C181 1.39(3) . ?
C181 C191 1.41(2) . ?
C12 C22 1.408(12) . ?
C12 C52 1.410(12) . ?
C12 Fe2 2.029(10) . ?
C22 C32 1.396(12) . ?
C22 Fe2 2.070(12) . ?
C32 C42 1.412(13) . ?
C32 Fe2 2.024(12) . ?
C42 C52 1.434(9) . ?
C42 Fe2 2.036(11) . ?
C52 C62 1.493(11) . ?
C52 Fe2 2.015(10) . ?
C62 O12 1.233(9) . ?
C62 N12 1.353(8) . ?
N12 C72 1.454(9) . ?
C72 C82 1.509(11) . ?
C72 C122 1.539(10) . ?
C82 C92 1.534(12) . ?
C92 C102 1.498(12) . ?
C102 C112 1.520(13) . ?
C112 C122 1.531(10) . ?
C122 N22 1.446(10) . ?
N22 C132 1.344(10) . ?
C132 O22 1.238(9) . ?
C132 C142 1.472(14) . ?
C142 C152 1.372(14) . ?
C142 C192 1.383(15) . ?
C152 C162 1.38(2) . ?
C162 C172 1.35(3) . ?
C172 C182 1.37(3) . ?
C182 C192 1.401(17) . ?
Fe2 C43 2.036(11) . ?
Fe2 C23 2.043(12) . ?
Fe2 C53 2.043(11) . ?
Fe2 C13 2.062(11) . ?
Fe2 C33 2.078(13) . ?
C13 C23 1.398(14) . ?
C13 C53 1.431(11) . ?
C23 C33 1.424(13) . ?
C33 C43 1.420(14) . ?
C43 C53 1.404(12) . ?
C53 C63 1.482(12) . ?
C63 O13 1.252(8) . ?
C63 N13 1.340(10) . ?
N13 C73 1.456(10) . ?
C73 C123 1.506(11) . ?
C73 C83 1.518(12) . ?
C83 C93 1.523(14) . ?
C93 C103 1.531(16) . ?
C103 C113 1.502(15) . ?
C113 C123 1.559(12) . ?
C123 N23 1.462(11) . ?
N23 C133 1.351(10) . ?
O23 C133 1.244(9) . ?
C133 C143 1.484(13) . ?
C143 C153 1.381(12) . ?
C143 C193 1.392(13) . ?
C153 C163 1.376(17) . ?
C163 C173 1.347(18) . ?
C173 C183 1.343(18) . ?
C183 C193 1.387(16) . ?
Fe3 C14 2.016(8) 2_556 ?
Fe3 C14 2.016(8) . ?
Fe3 C44 2.023(9) . ?
Fe3 C44 2.024(9) 2_556 ?
Fe3 C24 2.032(10) . ?
Fe3 C24 2.032(10) 2_556 ?
Fe3 C54 2.045(9) 2_556 ?
Fe3 C34 2.045(11) 2_556 ?
Fe3 C54 2.045(9) . ?
Fe3 C34 2.045(11) . ?
C14 C24 1.401(13) . ?
C14 C54 1.442(11) . ?
C24 C34 1.391(13) . ?
C34 C44 1.413(14) . ?
C44 C54 1.444(11) . ?
C54 C64 1.452(11) . ?
C64 O14 1.232(8) . ?
C64 N14 1.348(8) . ?
N14 C74 1.447(9) . ?
C74 C84 1.519(10) . ?
C74 C124 1.529(10) . ?
C84 C94 1.511(12) . ?
C94 C104 1.534(11) . ?
C104 C114 1.519(12) . ?
C114 C124 1.511(11) . ?
C124 N24 1.465(9) . ?
N24 C134 1.333(9) . ?
C134 O24 1.241(8) . ?
C134 C144 1.488(11) . ?
C144 C194 1.366(9) . ?
C144 C154 1.369(11) . ?
C154 C164 1.377(12) . ?
C164 C174 1.362(12) . ?
C174 C184 1.348(13) . ?
C184 C194 1.398(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N11 H11N O22 0.86 2.18 3.017(8) 165.8 . yes
N21 H21N O11 0.86 2.03 2.875(8) 167.6 2_655 yes
N12 H12N O21 0.86 2.18 3.025(8) 169.4 . yes
N22 H22N O13 0.86 2.06 2.909(8) 167.7 . yes
N13 H13N O24 0.86 2.17 3.014(7) 167.3 . yes
N23 H23N O12 0.86 2.07 2.907(8) 165.4 . yes
N14 H14N O23 0.86 2.18 3.023(8) 166.9 . yes
N24 H24N O14 0.86 2.07 2.908(7) 165.0 2_556 yes
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
C51 C11 C21 C31 -1.4(10) . . . . ?
Fe1 C11 C21 C31 -59.3(7) . . . . ?
C51 C11 C21 Fe1 58.0(6) . . . . ?
C11 C21 C31 C41 0.0(12) . . . . ?
Fe1 C21 C31 C41 -59.8(8) . . . . ?
C11 C21 C31 Fe1 59.8(7) . . . . ?
C21 C31 C41 C51 1.3(12) . . . . ?
Fe1 C31 C41 C51 -58.8(6) . . . . ?
C21 C31 C41 Fe1 60.1(7) . . . . ?
C31 C41 C51 C11 -2.2(10) . . . . ?
Fe1 C41 C51 C11 -61.0(6) . . . . ?
C31 C41 C51 C61 177.4(8) . . . . ?
Fe1 C41 C51 C61 118.6(8) . . . . ?
C31 C41 C51 Fe1 58.8(7) . . . . ?
C21 C11 C51 C41 2.2(9) . . . . ?
Fe1 C11 C51 C41 61.0(6) . . . . ?
C21 C11 C51 C61 -177.4(9) . . . . ?
Fe1 C11 C51 C61 -118.5(9) . . . . ?
C21 C11 C51 Fe1 -58.8(6) . . . . ?
C41 C51 C61 O11 -1.1(13) . . . . ?
C11 C51 C61 O11 178.4(7) . . . . ?
Fe1 C51 C61 O11 87.2(9) . . . . ?
C41 C51 C61 N11 178.3(7) . . . . ?
C11 C51 C61 N11 -2.2(13) . . . . ?
Fe1 C51 C61 N11 -93.4(8) . . . . ?
O11 C61 N11 C71 -3.8(11) . . . . ?
C51 C61 N11 C71 176.9(7) . . . . ?
C61 N11 C71 C121 -147.9(7) . . . . ?
C61 N11 C71 C81 88.1(9) . . . . ?
N11 C71 C81 C91 -178.3(7) . . . . ?
C121 C71 C81 C91 56.7(10) . . . . ?
C71 C81 C91 C101 -54.5(12) . . . . ?
C81 C91 C101 C111 52.9(14) . . . . ?
C91 C101 C111 C121 -54.4(13) . . . . ?
N11 C71 C121 N21 51.5(10) . . . . ?
C81 C71 C121 N21 176.7(7) . . . . ?
N11 C71 C121 C111 177.2(8) . . . . ?
C81 C71 C121 C111 -57.6(11) . . . . ?
C101 C111 C121 N21 -177.3(7) . . . . ?
C101 C111 C121 C71 56.9(11) . . . . ?
C71 C121 N21 C131 -149.9(8) . . . . ?
C111 C121 N21 C131 84.8(11) . . . . ?
C121 N21 C131 O21 -4.1(14) . . . . ?
C121 N21 C131 C141 177.1(9) . . . . ?
O21 C131 C141 C151 34.8(16) . . . . ?
N21 C131 C141 C151 -146.3(10) . . . . ?
O21 C131 C141 C191 -146.1(11) . . . . ?
N21 C131 C141 C191 32.8(15) . . . . ?
C191 C141 C151 C161 -1.3(19) . . . . ?
C131 C141 C151 C161 177.9(12) . . . . ?
C141 C151 C161 C171 -1(3) . . . . ?
C151 C161 C171 C181 5(5) . . . . ?
C161 C171 C181 C191 -6(5) . . . . ?
C151 C141 C191 C181 0(2) . . . . ?
C131 C141 C191 C181 -179.3(13) . . . . ?
C171 C181 C191 C141 4(3) . . . . ?
C52 C12 C22 C32 3.8(15) . . . . ?
Fe2 C12 C22 C32 -56.2(10) . . . . ?
C52 C12 C22 Fe2 60.0(8) . . . . ?
C12 C22 C32 C42 -4.5(16) . . . . ?
Fe2 C22 C32 C42 -60.8(9) . . . . ?
C12 C22 C32 Fe2 56.2(10) . . . . ?
C22 C32 C42 C52 3.4(14) . . . . ?
Fe2 C32 C42 C52 -58.4(7) . . . . ?
C22 C32 C42 Fe2 61.8(10) . . . . ?
C22 C12 C52 C42 -1.6(13) . . . . ?
Fe2 C12 C52 C42 60.0(7) . . . . ?
C22 C12 C52 C62 178.8(11) . . . . ?
Fe2 C12 C52 C62 -119.6(11) . . . . ?
C22 C12 C52 Fe2 -61.6(9) . . . . ?
C32 C42 C52 C12 -1.1(13) . . . . ?
Fe2 C42 C52 C12 -60.0(8) . . . . ?
C32 C42 C52 C62 178.5(10) . . . . ?
Fe2 C42 C52 C62 119.6(9) . . . . ?
C32 C42 C52 Fe2 58.9(8) . . . . ?
C12 C52 C62 O12 176.8(11) . . . . ?
C42 C52 C62 O12 -2.7(15) . . . . ?
Fe2 C52 C62 O12 84.3(10) . . . . ?
C12 C52 C62 N12 -0.8(16) . . . . ?
C42 C52 C62 N12 179.6(9) . . . . ?
Fe2 C52 C62 N12 -93.3(9) . . . . ?
O12 C62 N12 C72 -6.8(14) . . . . ?
C52 C62 N12 C72 170.9(8) . . . . ?
C62 N12 C72 C82 88.1(9) . . . . ?
C62 N12 C72 C122 -149.2(8) . . . . ?
N12 C72 C82 C92 177.8(6) . . . . ?
C122 C72 C82 C92 56.3(9) . . . . ?
C72 C82 C92 C102 -58.9(10) . . . . ?
C82 C92 C102 C112 58.8(11) . . . . ?
C92 C102 C112 C122 -57.9(10) . . . . ?
C102 C112 C122 N22 -179.9(6) . . . . ?
C102 C112 C122 C72 56.4(9) . . . . ?
N12 C72 C122 N22 56.5(8) . . . . ?
C82 C72 C122 N22 -179.6(7) . . . . ?
N12 C72 C122 C112 -179.4(7) . . . . ?
C82 C72 C122 C112 -55.5(9) . . . . ?
C112 C122 N22 C132 82.1(9) . . . . ?
C72 C122 N22 C132 -154.4(7) . . . . ?
C122 N22 C132 O22 3.3(12) . . . . ?
C122 N22 C132 C142 -176.4(7) . . . . ?
O22 C132 C142 C152 24.1(13) . . . . ?
N22 C132 C142 C152 -156.2(9) . . . . ?
O22 C132 C142 C192 -151.6(10) . . . . ?
N22 C132 C142 C192 28.2(13) . . . . ?
C192 C142 C152 C162 -1.9(17) . . . . ?
C132 C142 C152 C162 -177.8(12) . . . . ?
C142 C152 C162 C172 2(3) . . . . ?
C152 C162 C172 C182 -1(3) . . . . ?
C162 C172 C182 C192 0(3) . . . . ?
C152 C142 C192 C182 0.8(16) . . . . ?
C132 C142 C192 C182 176.5(11) . . . . ?
C172 C182 C192 C142 0(2) . . . . ?
C53 C13 C23 C33 -1.6(15) . . . . ?
Fe2 C13 C23 C33 -60.5(10) . . . . ?
C53 C13 C23 Fe2 58.9(8) . . . . ?
C13 C23 C33 C43 2.1(16) . . . . ?
Fe2 C23 C33 C43 -58.2(9) . . . . ?
C13 C23 C33 Fe2 60.4(10) . . . . ?
C23 C33 C43 C53 -1.8(15) . . . . ?
Fe2 C33 C43 C53 -60.2(8) . . . . ?
C23 C33 C43 Fe2 58.4(10) . . . . ?
C33 C43 C53 C13 0.9(14) . . . . ?
Fe2 C43 C53 C13 -60.1(8) . . . . ?
C33 C43 C53 C63 175.2(11) . . . . ?
Fe2 C43 C53 C63 114.3(10) . . . . ?
C33 C43 C53 Fe2 61.0(9) . . . . ?
C23 C13 C53 C43 0.5(14) . . . . ?
Fe2 C13 C53 C43 59.6(8) . . . . ?
C23 C13 C53 C63 -173.7(11) . . . . ?
Fe2 C13 C53 C63 -114.5(11) . . . . ?
C23 C13 C53 Fe2 -59.2(9) . . . . ?
C43 C53 C63 O13 5.7(16) . . . . ?
C13 C53 C63 O13 179.0(10) . . . . ?
Fe2 C53 C63 O13 91.1(10) . . . . ?
C43 C53 C63 N13 -176.4(10) . . . . ?
C13 C53 C63 N13 -3.2(16) . . . . ?
Fe2 C53 C63 N13 -91.0(9) . . . . ?
O13 C63 N13 C73 -7.0(14) . . . . ?
C53 C63 N13 C73 175.1(8) . . . . ?
C63 N13 C73 C123 -151.2(8) . . . . ?
C63 N13 C73 C83 84.5(10) . . . . ?
N13 C73 C83 C93 -179.7(7) . . . . ?
C123 C73 C83 C93 56.7(9) . . . . ?
C73 C83 C93 C103 -57.0(11) . . . . ?
C83 C93 C103 C113 56.4(12) . . . . ?
C93 C103 C113 C123 -55.0(11) . . . . ?
N13 C73 C123 N23 57.9(9) . . . . ?
C83 C73 C123 N23 -177.5(7) . . . . ?
N13 C73 C123 C113 179.9(8) . . . . ?
C83 C73 C123 C113 -55.5(10) . . . . ?
C103 C113 C123 N23 178.4(7) . . . . ?
C103 C113 C123 C73 55.6(10) . . . . ?
C73 C123 N23 C133 -154.7(7) . . . . ?
C113 C123 N23 C133 82.7(9) . . . . ?
C123 N23 C133 O23 0.0(13) . . . . ?
C123 N23 C133 C143 -179.1(8) . . . . ?
O23 C133 C143 C153 26.7(13) . . . . ?
N23 C133 C143 C153 -154.3(9) . . . . ?
O23 C133 C143 C193 -154.4(10) . . . . ?
N23 C133 C143 C193 24.6(13) . . . . ?
C193 C143 C153 C163 0.1(16) . . . . ?
C133 C143 C153 C163 179.1(10) . . . . ?
C143 C153 C163 C173 2(2) . . . . ?
C153 C163 C173 C183 -2(3) . . . . ?
C163 C173 C183 C193 0(3) . . . . ?
C173 C183 C193 C143 2(2) . . . . ?
C153 C143 C193 C183 -2.2(17) . . . . ?
C133 C143 C193 C183 178.8(11) . . . . ?
C54 C14 C24 C34 -0.8(11) . . . . ?
Fe3 C14 C24 C34 -60.2(8) . . . . ?
C54 C14 C24 Fe3 59.5(6) . . . . ?
C14 C24 C34 C44 2.0(13) . . . . ?
Fe3 C24 C34 C44 -57.4(8) . . . . ?
C14 C24 C34 Fe3 59.3(7) . . . . ?
C24 C34 C44 C54 -2.4(13) . . . . ?
Fe3 C34 C44 C54 -60.2(6) . . . . ?
C24 C34 C44 Fe3 57.8(8) . . . . ?
C24 C14 C54 C44 -0.7(9) . . . . ?
Fe3 C14 C54 C44 58.9(5) . . . . ?
C24 C14 C54 C64 -176.7(9) . . . . ?
Fe3 C14 C54 C64 -117.2(9) . . . . ?
C24 C14 C54 Fe3 -59.5(7) . . . . ?
C34 C44 C54 C14 1.8(10) . . . . ?
Fe3 C44 C54 C14 -58.7(6) . . . . ?
C34 C44 C54 C64 178.2(9) . . . . ?
Fe3 C44 C54 C64 117.7(8) . . . . ?
C34 C44 C54 Fe3 60.5(7) . . . . ?
C14 C54 C64 O14 177.1(8) . . . . ?
C44 C54 C64 O14 1.8(13) . . . . ?
Fe3 C54 C64 O14 88.0(9) . . . . ?
C14 C54 C64 N14 -2.1(13) . . . . ?
C44 C54 C64 N14 -177.4(7) . . . . ?
Fe3 C54 C64 N14 -91.2(8) . . . . ?
O14 C64 N14 C74 -2.9(11) . . . . ?
C54 C64 N14 C74 176.3(7) . . . . ?
C64 N14 C74 C84 84.9(7) . . . . ?
C64 N14 C74 C124 -151.9(6) . . . . ?
N14 C74 C84 C94 -176.0(6) . . . . ?
C124 C74 C84 C94 59.1(8) . . . . ?
C74 C84 C94 C104 -57.9(9) . . . . ?
C84 C94 C104 C114 55.8(10) . . . . ?
C94 C104 C114 C124 -57.1(10) . . . . ?
C104 C114 C124 N24 -176.3(6) . . . . ?
C104 C114 C124 C74 59.1(9) . . . . ?
N14 C74 C124 N24 50.8(8) . . . . ?
C84 C74 C124 N24 176.0(6) . . . . ?
N14 C74 C124 C114 175.9(7) . . . . ?
C84 C74 C124 C114 -58.9(9) . . . . ?
C114 C124 N24 C134 86.4(9) . . . . ?
C74 C124 N24 C134 -149.9(7) . . . . ?
C124 N24 C134 O24 -4.2(12) . . . . ?
C124 N24 C134 C144 174.3(7) . . . . ?
O24 C134 C144 C194 -156.8(9) . . . . ?
N24 C134 C144 C194 24.7(13) . . . . ?
O24 C134 C144 C154 23.7(13) . . . . ?
N24 C134 C144 C154 -154.8(8) . . . . ?
C194 C144 C154 C164 -2.2(14) . . . . ?
C134 C144 C154 C164 177.2(9) . . . . ?
C144 C154 C164 C174 1.5(16) . . . . ?
C154 C164 C174 C184 -0.5(17) . . . . ?
C164 C174 C184 C194 0.3(18) . . . . ?
C154 C144 C194 C184 2.0(14) . . . . ?
C134 C144 C194 C184 -177.5(9) . . . . ?
C174 C184 C194 C144 -1.1(17) . . . . ?
