#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:47:53 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134217.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_4134217
loop_
_publ_author_name
'Bar, Arun K.'
'Heras Ojea, María José'
'Tang, Jinkui'
'Layfield, Richard A.'
_publ_section_title
;
 Coupling of Nitric Oxide and Release of Nitrous Oxide from
 Rare-Earth-Dinitrosyliron Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13571
_journal_year                    2020
_chemical_formula_moiety         'C23 H29 Fe N4 O2'
_chemical_formula_sum            'C23 H29 Fe N4 O2'
_chemical_formula_weight         449.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 142.261(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4275(18)
_cell_length_b                   20.3332(4)
_cell_length_c                   15.0048(11)
_cell_measurement_reflns_used    22531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.0730
_cell_measurement_theta_min      2.6540
_cell_volume                     4748.3(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  φ    -25.79 332.43   1.00   20.00 157.73  85.00  73.87    --   358
  2  φ      1.69 320.94   1.00   20.00  42.11  60.00  73.87    --   319
  3  φ     59.56 272.73   1.00   20.00-134.58  85.00  73.87    --   213
  4  φ    -25.79 291.46   1.00   20.00  79.88  90.00  73.87    --   317
  5  ω     56.35 151.35   1.00   20.00    --   83.00  73.87-150.79   95
  6  ω     16.23 154.23   1.00   20.00    --   15.00  73.87   4.21  138
  7  φ    117.10 217.16   1.00   20.00 143.19  95.00  73.87    --   100
  8  ω     60.03 150.03   1.00   20.00    --   63.00  73.87 159.21   90
  9  ω     96.49 223.49   1.00   20.00    --   65.00  73.87-160.79  127
 10  ω     72.42 231.42   1.00   20.00    --   95.00  73.87  89.21  159
 11  φ     65.27 286.44   1.00   20.00  97.45  90.00  73.87    --   221
 12  φ    -10.20 266.02   1.00   20.00  97.89  40.00  73.87    --   276
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1259286000
_diffrn_orient_matrix_UB_12      -0.0425012000
_diffrn_orient_matrix_UB_13      -0.0798930000
_diffrn_orient_matrix_UB_21      -0.0533789000
_diffrn_orient_matrix_UB_22      0.0583133000
_diffrn_orient_matrix_UB_23      -0.0584409000
_diffrn_orient_matrix_UB_31      0.0971464000
_diffrn_orient_matrix_UB_32      -0.0230754000
_diffrn_orient_matrix_UB_33      -0.0004910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37079
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        63.650
_diffrn_reflns_theta_max         63.650
_diffrn_reflns_theta_min         2.839
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+3.3549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6359
_reflns_number_total             7639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13571_si_002.cif
_cod_data_source_block           xral156
_cod_original_cell_volume        4748.3(11)
_cod_database_code               4134217
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C42H48N4O2Fe1
_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.
;
_reflns_odcompleteness_completeness 93.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     65.87
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(N5)
3.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C42(H42), C40(H40), C26(H26), C8(H8), C3(H3), C10(H10), C19(H19),
 C17(H17), C33(H33)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C5(H5A,H5B,H5C), C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C44(H44A,
 H44B,H44C), C1(H1A,H1B,H1C), C46(H46A,H46B,H46C), C24(H24A,H24B,H24C),
 C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C45(H45A,H45B,
 H45C), C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.655
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Fe2 Fe 0.71407(2) 0.63500(2) 0.46356(4) 0.02420(11) Uani 1 1 d . . . . .
Fe1 Fe 0.79789(2) 0.15919(2) 0.56480(4) 0.02860(12) Uani 1 1 d . . . . .
N8 N 0.83010(12) 0.59908(10) 0.6002(2) 0.0242(5) Uani 1 1 d . . . . .
N7 N 0.75324(12) 0.72591(10) 0.5304(2) 0.0252(5) Uani 1 1 d . . . . .
N4 N 0.77248(12) 0.06480(10) 0.5415(2) 0.0259(5) Uani 1 1 d . . . . .
N3 N 0.68418(13) 0.18886(10) 0.4556(2) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.59571(13) 0.61227(11) 0.1659(2) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.62150(12) 0.57949(10) 0.4808(2) 0.0452(4) Uani 1 1 d . . . . .
N6 N 0.65161(14) 0.62601(11) 0.2886(2) 0.0323(5) Uani 1 1 d . . . . .
O1 O 0.85507(16) 0.19817(12) 0.4709(3) 0.0649(7) Uani 1 1 d . . . . .
N2 N 0.81808(15) 0.17905(11) 0.4840(3) 0.0406(6) Uani 1 1 d . . . . .
N5 N 0.66668(15) 0.60343(13) 0.4921(3) 0.0452(4) Uani 1 1 d . . . . .
C30 C 0.83266(15) 0.47808(12) 0.6074(3) 0.0263(6) Uani 1 1 d . . . . .
C7 C 0.89732(15) -0.00666(12) 0.6799(3) 0.0255(6) Uani 1 1 d . . . . .
C29 C 0.83510(15) 0.53684(12) 0.5618(3) 0.0237(5) Uani 1 1 d . . . . .
C15 C 0.65538(15) 0.25409(13) 0.3939(3) 0.0282(6) Uani 1 1 d . . . . .
C6 C 0.81745(15) 0.01780(12) 0.5468(3) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.89959(15) 0.62897(12) 0.7246(3) 0.0264(6) Uani 1 1 d . . . . .
C43 C 0.63113(15) 0.79650(12) 0.4077(3) 0.0279(6) Uani 1 1 d . . . . .
C25 C 0.83233(16) 0.74001(12) 0.6649(3) 0.0269(6) Uani 1 1 d . . . . .
C2 C 0.63815(16) 0.15133(13) 0.4480(3) 0.0288(6) Uani 1 1 d . . . . .
C4 C 0.71603(15) 0.04378(13) 0.5259(3) 0.0270(6) Uani 1 1 d . . . . .
C31 C 0.82800(15) 0.41933(13) 0.5546(3) 0.0310(6) Uani 1 1 d . . . . .
H31 H 0.828041 0.380093 0.586465 0.037 Uiso 1 1 calc R . . . .
C38 C 0.69334(15) 0.77751(12) 0.4287(3) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.94041(15) 0.20268(14) 0.8562(3) 0.0807(9) Uani 1 1 d . . . . .
C34 C 0.83415(16) 0.53611(13) 0.4673(3) 0.0284(6) Uani 1 1 d . . . . .
C42 C 0.56898(16) 0.84191(13) 0.2981(3) 0.0340(6) Uani 1 1 d . . . . .
H42 H 0.526841 0.854393 0.282154 0.041 Uiso 1 1 calc R . . . .
C40 C 0.63140(17) 0.85009(13) 0.2372(3) 0.0339(6) Uani 1 1 d . . . . .
H40 H 0.631868 0.868410 0.181026 0.041 Uiso 1 1 calc R . . . .
C41 C 0.56800(16) 0.86903(13) 0.2121(3) 0.0338(6) Uani 1 1 d . . . . .
C26 C 0.89823(16) 0.69266(12) 0.7588(3) 0.0286(6) Uani 1 1 d . . . . .
H26 H 0.946989 0.705198 0.855692 0.034 Uiso 1 1 calc R . . . .
C8 C 0.93905(16) -0.05085(13) 0.6798(3) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.992246 -0.067397 0.768227 0.036 Uiso 1 1 calc R . . . .
C11 C 0.78050(16) -0.00138(13) 0.4160(3) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.65851(16) 0.08534(13) 0.4937(3) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.630041 0.066759 0.503838 0.037 Uiso 1 1 calc R . . . .
C39 C 0.69441(16) 0.80430(12) 0.3444(3) 0.0286(6) Uani 1 1 d . . . . .
C20 C 0.67726(16) 0.30761(13) 0.4769(3) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.87858(16) 0.18272(13) 0.7401(3) 0.0490(7) Uani 1 1 d . . . . .
C27 C 0.98588(16) 0.59530(14) 0.8331(3) 0.0372(7) Uani 1 1 d . . . . .
H27A H 0.979833 0.549707 0.840386 0.056 Uiso 1 1 calc GR . . . .
H27B H 1.025793 0.615859 0.926621 0.056 Uiso 1 1 calc GR . . . .
H27C H 1.006838 0.598935 0.801203 0.056 Uiso 1 1 calc GR . . . .
C37 C 0.83313(18) 0.47868(14) 0.7081(3) 0.0359(6) Uani 1 1 d . . . . .
H37A H 0.881256 0.503903 0.793356 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.837620 0.434418 0.735853 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.780816 0.498087 0.659321 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.90422(16) -0.07110(13) 0.5527(3) 0.0312(6) Uani 1 1 d . . . . .
C32 C 0.82327(16) 0.41669(13) 0.4559(3) 0.0315(6) Uani 1 1 d . . . . .
C16 C 0.60859(16) 0.26310(13) 0.2523(3) 0.0309(6) Uani 1 1 d . . . . .
C12 C 0.93850(17) 0.01306(15) 0.8214(3) 0.0370(7) Uani 1 1 d . . . . .
H12A H 0.950732 0.059326 0.836789 0.056 Uiso 1 1 calc GR . . . .
H12B H 0.990992 -0.011043 0.899604 0.056 Uiso 1 1 calc GR . . . .
H12C H 0.900119 0.003513 0.818351 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.82467(17) -0.04574(13) 0.4223(3) 0.0323(6) Uani 1 1 d . . . . .
H10 H 0.800087 -0.059065 0.335866 0.039 Uiso 1 1 calc R . . . .
C19 C 0.65227(17) 0.37029(14) 0.4158(3) 0.0381(7) Uani 1 1 d . . . . .
H19 H 0.665895 0.406177 0.469839 0.046 Uiso 1 1 calc R . . . .
C17 C 0.58619(17) 0.32671(14) 0.1977(3) 0.0366(7) Uani 1 1 d . . . . .
H17 H 0.555544 0.333078 0.104111 0.044 Uiso 1 1 calc R . . . .
C33 C 0.82741(16) 0.47573(13) 0.4153(3) 0.0327(6) Uani 1 1 d . . . . .
H33 H 0.825619 0.474909 0.350966 0.039 Uiso 1 1 calc R . . . .
C21 C 0.58252(18) 0.20495(15) 0.1612(3) 0.0400(7) Uani 1 1 d . . . . .
H21A H 0.632814 0.184975 0.203332 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.545152 0.219412 0.064161 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.552997 0.173441 0.158153 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.70946(18) -0.02893(13) 0.5356(3) 0.0346(6) Uani 1 1 d . . . . .
H5A H 0.688835 -0.051154 0.455764 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.670276 -0.036182 0.531558 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.765092 -0.045759 0.625827 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.83942(19) 0.59864(14) 0.4211(3) 0.0398(7) Uani 1 1 d . . . . .
H35A H 0.783490 0.618388 0.342585 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.859676 0.588886 0.389250 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.878450 0.628560 0.501851 0.060 Uiso 1 1 calc GR . . . .
C14 C 0.69483(18) 0.02577(15) 0.2723(3) 0.0414(7) Uani 1 1 d . . . . .
H14A H 0.652315 0.015869 0.259679 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.678453 0.006169 0.194668 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.699146 0.072576 0.270948 0.062 Uiso 1 1 calc GR . . . .
C44 C 0.63190(18) 0.77056(15) 0.5024(3) 0.0395(7) Uani 1 1 d . . . . .
H44A H 0.626840 0.723508 0.494515 0.059 Uiso 1 1 calc GR . . . .
H44B H 0.584521 0.788916 0.471463 0.059 Uiso 1 1 calc GR . . . .
H44C H 0.684839 0.782644 0.601820 0.059 Uiso 1 1 calc GR . . . .
C1 C 0.55701(18) 0.17828(14) 0.3804(3) 0.0393(7) Uani 1 1 d . . . . .
H1A H 0.569639 0.218756 0.427551 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.534446 0.147026 0.392006 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.515321 0.186218 0.278618 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.60798(17) 0.38095(14) 0.2780(3) 0.0390(7) Uani 1 1 d . . . . .
C46 C 0.76175(19) 0.78378(14) 0.3685(3) 0.0385(7) Uani 1 1 d . . . . .
H46A H 0.817773 0.792109 0.467840 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.754647 0.808421 0.304885 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.755850 0.737695 0.348069 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.85446(17) 0.81009(13) 0.7180(3) 0.0360(7) Uani 1 1 d . . . . .
H24A H 0.856863 0.835996 0.667744 0.054 Uiso 1 1 calc GR . . . .
H24B H 0.909304 0.811275 0.820695 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.811323 0.827624 0.699211 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.9518(2) -0.11809(16) 0.5560(4) 0.0478(8) Uani 1 1 d . . . . .
H13A H 0.995334 -0.094599 0.582179 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.912111 -0.137505 0.461489 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.978015 -0.152023 0.626333 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.72845(19) 0.29878(15) 0.6299(3) 0.0431(7) Uani 1 1 d . . . . .
H23A H 0.702983 0.264638 0.631207 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.728556 0.339191 0.663119 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.786422 0.286872 0.692846 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.8150(2) 0.35207(15) 0.3964(4) 0.0510(8) Uani 1 1 d . . . . .
H36A H 0.870311 0.331255 0.467115 0.077 Uiso 1 1 calc GR . . . .
H36B H 0.793719 0.359759 0.308682 0.077 Uiso 1 1 calc GR . . . .
H36C H 0.775846 0.324039 0.375444 0.077 Uiso 1 1 calc GR . . . .
C45 C 0.50055(19) 0.91920(15) 0.0958(3) 0.0496(8) Uani 1 1 d . . . . .
H45A H 0.444382 0.900803 0.029291 0.074 Uiso 1 1 calc GR . . . .
H45B H 0.507654 0.930854 0.043725 0.074 Uiso 1 1 calc GR . . . .
H45C H 0.506867 0.957755 0.140580 0.074 Uiso 1 1 calc GR . . . .
C22 C 0.5854(2) 0.44993(16) 0.2179(4) 0.0609(10) Uani 1 1 d . . . . .
H22A H 0.572166 0.476397 0.251390 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.536329 0.448384 0.113404 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.633206 0.468765 0.250728 0.091 Uiso 1 1 calc GR . . . .
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
N7 Fe2 N8 94.62(8) . . ?
N6 Fe2 N8 111.78(10) . . ?
N6 Fe2 N7 111.73(10) . . ?
N6 Fe2 N5 111.72(12) . . ?
N5 Fe2 N8 112.10(10) . . ?
N5 Fe2 N7 113.83(11) . . ?
N4 Fe1 N3 95.22(8) . . ?
N2 Fe1 N4 110.34(10) . . ?
N2 Fe1 N3 113.91(10) . . ?
N1 Fe1 N4 112.30(11) . . ?
N1 Fe1 N3 112.66(11) . . ?
N1 Fe1 N2 111.45(13) . . ?
C29 N8 Fe2 116.37(15) . . ?
C28 N8 Fe2 121.81(17) . . ?
C28 N8 C29 121.7(2) . . ?
C25 N7 Fe2 121.68(16) . . ?
C25 N7 C38 120.8(2) . . ?
C38 N7 Fe2 117.51(15) . . ?
C6 N4 Fe1 120.14(15) . . ?
C4 N4 Fe1 120.15(17) . . ?
C4 N4 C6 119.7(2) . . ?
C15 N3 Fe1 118.64(15) . . ?
C2 N3 Fe1 120.58(17) . . ?
C2 N3 C15 120.6(2) . . ?
O4 N6 Fe2 163.2(2) . . ?
O1 N2 Fe1 159.6(3) . . ?
O3 N5 Fe2 165.4(2) . . ?
C29 C30 C37 121.1(2) . . ?
C31 C30 C29 118.1(2) . . ?
C31 C30 C37 120.8(2) . . ?
C6 C7 C12 121.8(2) . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C12 119.7(2) . . ?
C30 C29 N8 120.1(2) . . ?
C34 C29 N8 118.7(2) . . ?
C34 C29 C30 120.9(2) . . ?
C20 C15 N3 120.1(2) . . ?
C20 C15 C16 120.8(2) . . ?
C16 C15 N3 119.0(2) . . ?
C7 C6 N4 120.6(2) . . ?
C7 C6 C11 120.6(2) . . ?
C11 C6 N4 118.8(2) . . ?
N8 C28 C26 123.2(2) . . ?
N8 C28 C27 119.5(2) . . ?
C26 C28 C27 117.3(2) . . ?
C38 C43 C44 121.5(2) . . ?
C42 C43 C38 118.2(2) . . ?
C42 C43 C44 120.3(2) . . ?
N7 C25 C26 122.9(2) . . ?
N7 C25 C24 119.2(2) . . ?
C26 C25 C24 117.8(2) . . ?
N3 C2 C3 123.2(2) . . ?
N3 C2 C1 119.6(2) . . ?
C3 C2 C1 117.1(2) . . ?
N4 C4 C3 123.6(2) . . ?
N4 C4 C5 119.0(2) . . ?
C3 C4 C5 117.3(2) . . ?
C30 C31 C32 122.7(2) . . ?
C43 C38 N7 120.0(2) . . ?
C39 C38 N7 118.8(2) . . ?
C39 C38 C43 121.1(2) . . ?
C29 C34 C35 121.5(2) . . ?
C33 C34 C29 118.3(2) . . ?
C33 C34 C35 120.2(2) . . ?
C41 C42 C43 122.1(3) . . ?
C41 C40 C39 121.7(3) . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C45 120.7(3) . . ?
C40 C41 C45 120.9(3) . . ?
C28 C26 C25 128.2(2) . . ?
C9 C8 C7 122.4(2) . . ?
C6 C11 C14 120.7(2) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C14 120.9(2) . . ?
C4 C3 C2 128.6(2) . . ?
C38 C39 C46 120.6(2) . . ?
C40 C39 C38 118.5(2) . . ?
C40 C39 C46 120.9(2) . . ?
C15 C20 C23 121.4(2) . . ?
C19 C20 C15 118.2(3) . . ?
C19 C20 C23 120.4(3) . . ?
O2 N1 Fe1 168.6(3) . . ?
C8 C9 C10 117.5(2) . . ?
C8 C9 C13 121.3(3) . . ?
C10 C9 C13 121.2(3) . . ?
C31 C32 C36 121.3(3) . . ?
C33 C32 C31 117.5(2) . . ?
C33 C32 C36 121.2(3) . . ?
C15 C16 C21 120.6(2) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C21 120.9(3) . . ?
C11 C10 C9 122.6(2) . . ?
C18 C19 C20 122.3(3) . . ?
C18 C17 C16 122.2(3) . . ?
C32 C33 C34 122.4(3) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C22 120.8(3) . . ?
C17 C18 C22 121.2(3) . . ?
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
Fe2 N8 1.968(2) . ?
Fe2 N7 1.958(2) . ?
Fe2 N6 1.690(2) . ?
Fe2 N5 1.693(3) . ?
Fe1 N4 1.966(2) . ?
Fe1 N3 1.979(2) . ?
Fe1 N2 1.697(3) . ?
Fe1 N1 1.679(3) . ?
N8 C29 1.437(3) . ?
N8 C28 1.326(3) . ?
N7 C25 1.334(3) . ?
N7 C38 1.440(3) . ?
N4 C6 1.443(3) . ?
N4 C4 1.329(3) . ?
N3 C15 1.442(3) . ?
N3 C2 1.324(3) . ?
O4 N6 1.161(3) . ?
O3 N5 1.130(3) . ?
O1 N2 1.169(3) . ?
C30 C29 1.403(4) . ?
C30 C31 1.386(4) . ?
C30 C37 1.501(4) . ?
C7 C6 1.395(3) . ?
C7 C8 1.391(4) . ?
C7 C12 1.500(4) . ?
C29 C34 1.398(4) . ?
C15 C20 1.396(4) . ?
C15 C16 1.401(4) . ?
C6 C11 1.404(4) . ?
C28 C26 1.404(4) . ?
C28 C27 1.511(3) . ?
C43 C38 1.401(4) . ?
C43 C42 1.395(4) . ?
C43 C44 1.501(4) . ?
C25 C26 1.409(4) . ?
C25 C24 1.507(4) . ?
C2 C3 1.406(4) . ?
C2 C1 1.508(4) . ?
C4 C3 1.403(4) . ?
C4 C5 1.508(4) . ?
C31 C32 1.388(4) . ?
C38 C39 1.397(4) . ?
O2 N1 1.158(3) . ?
C34 C33 1.391(4) . ?
C34 C35 1.504(4) . ?
C42 C41 1.385(4) . ?
C40 C41 1.389(4) . ?
C40 C39 1.395(4) . ?
C41 C45 1.515(4) . ?
C8 C9 1.386(4) . ?
C11 C10 1.384(4) . ?
C11 C14 1.507(4) . ?
C39 C46 1.503(4) . ?
C20 C19 1.395(4) . ?
C20 C23 1.507(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.510(4) . ?
C32 C33 1.387(4) . ?
C32 C36 1.507(4) . ?
C16 C17 1.390(4) . ?
C16 C21 1.508(4) . ?
C19 C18 1.382(4) . ?
C17 C18 1.385(4) . ?
C18 C22 1.513(4) . ?
