#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:48 +0200 (lun 05 de jul de 2021) $
#$Revision: 267220 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060638.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_7060638
loop_
_publ_author_name
'Braun, Vanessa'
'Wurzenberger, Maximilian H. H.'
'Weippert, Valentin'
'Stierstorfer, Jörg'
_publ_section_title
;
 Tailoring the properties of 3d transition metal complexes with different
 N-cycloalkyl-substituted tetrazoles
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11042
_journal_page_last               11050
_journal_paper_doi               10.1039/D1NJ01675J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C24 H42 Fe N16 O2, C24 H44 Fe N16 O2, 4(Cl O4)'
_chemical_formula_sum            'C48 H86 Cl4 Fe2 N32 O20'
_chemical_formula_weight         1684.98
_chemical_name_common
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) iron(II) diperchlorate'
_chemical_name_systematic
'diaqua tetrakis(1-cyclopentyl-5H-tetrazole) iron(II) diperchlorate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_date             2020-09-23
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.565(5)
_cell_angle_beta                 90.518(4)
_cell_angle_gamma                96.245(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9841(4)
_cell_length_b                   11.8637(5)
_cell_length_c                   15.0067(9)
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      30.1290
_cell_measurement_theta_min      2.3000
_cell_volume                     1792.38(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Diamond 2.1c, Crystal Impact GbR'
_computing_publication_material  'Encifer 1.5.1, CCDC 2014'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      109(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -20.00   1.00   12.00    --   20.19 -57.00 -30.00   27
  2  ω     -5.00  37.00   1.00   12.00    --   20.19 -57.00 -30.00   42
  3  ω     -7.00  31.00   1.00   12.00    --   20.19  77.00-150.00   38
  4  ω     -7.00  31.00   1.00   12.00    --   20.19  77.00  90.00   38
  5  ω    -44.00  37.00   1.00   12.00    --   20.19 -57.00-150.00   81
  6  ω     -7.00  34.00   1.00   12.00    --   20.19  77.00 -30.00   41
  7  ω    -47.00  37.00   1.00   12.00    --   20.19 -57.00  90.00   84
  8  ω    -44.00   4.00   1.00   12.00    --   20.19 -37.00 -30.00   48
  9  ω     66.00  91.00   1.00   12.00    --   20.19 178.00   0.00   25
 10  ω     32.00  57.00   1.00   12.00    --   20.19  57.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0650477000
_diffrn_orient_matrix_UB_12      0.0080103000
_diffrn_orient_matrix_UB_13      0.0019378000
_diffrn_orient_matrix_UB_21      -0.0012670000
_diffrn_orient_matrix_UB_22      -0.0018672000
_diffrn_orient_matrix_UB_23      -0.0478148000
_diffrn_orient_matrix_UB_31      -0.0001163000
_diffrn_orient_matrix_UB_32      0.0647070000
_diffrn_orient_matrix_UB_33      0.0183800000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.887
_diffrn_reflns_theta_min         1.868
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0623
_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)+(0.0700P)²+3.4562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7128
_reflns_number_total             9842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01675j2.cif
_cod_data_source_block           px324
_cod_depositor_comments
'Adding full bibliography for 7060620--7060640.cif.'
_cod_database_code               7060638
_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'
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 0.01381(13) Uani 1 2 d S . P . .
O1 O 0.3971(2) 0.6387(2) 0.50256(18) 0.0195(4) Uani 1 1 d . . . . .
N4 N 0.4277(2) 0.3977(2) 0.35158(18) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.3269(3) 0.3127(3) 0.3362(2) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.2889(3) 0.2695(3) 0.2464(2) 0.0298(7) Uani 1 1 d . . . . .
N1 N 0.3641(2) 0.3264(2) 0.20184(18) 0.0208(5) Uani 1 1 d . . . . .
N8 N 0.3417(2) 0.4266(2) 0.56202(18) 0.0162(5) Uani 1 1 d . . . . .
N7 N 0.3008(2) 0.3066(2) 0.54203(18) 0.0180(5) Uani 1 1 d . . . . .
N6 N 0.1999(2) 0.2973(2) 0.58401(19) 0.0201(5) Uani 1 1 d . . . . .
N5 N 0.1740(2) 0.4128(2) 0.63259(18) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.4490(3) 0.4044(3) 0.2669(2) 0.0191(6) Uani 1 1 d . . . . .
C7 C 0.2610(3) 0.4902(3) 0.6184(2) 0.0185(6) Uani 1 1 d . . . . .
H7 H 0.264490 0.577264 0.644660 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0632(3) 0.4343(3) 0.6900(2) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.059652 0.386946 0.732733 0.026 Uiso 1 1 calc R U . . .
C11 C -0.0042(4) 0.6194(4) 0.6865(4) 0.0456(11) Uani 1 1 d . . . . .
H11A H 0.048097 0.629926 0.636241 0.055 Uiso 1 1 calc R U . A 1
H11B H -0.035258 0.698193 0.724798 0.055 Uiso 1 1 calc R U . A 1
C12 C 0.0624(3) 0.5701(3) 0.7500(3) 0.0299(8) Uani 1 1 d . . . . .
H12A H 0.019023 0.582290 0.809936 0.036 Uiso 1 1 calc R U . . .
H12B H 0.147193 0.612195 0.767656 0.036 Uiso 1 1 calc R U . . .
C9 C -0.0527(3) 0.3975(3) 0.6233(3) 0.0321(8) Uani 1 1 d . . . . .
H9A H -0.031248 0.361652 0.554922 0.039 Uiso 1 1 calc R U . B 1
H9B H -0.108741 0.335317 0.636605 0.039 Uiso 1 1 calc R U . B 1
Fe2 Fe 0.500000 1.000000 0.500000 0.01484(14) Uani 1 2 d S . P . .
O2 O 0.4331(2) 1.1136(2) 0.43791(18) 0.0196(4) Uani 1 1 d . . . . .
N12 N 0.6770(2) 1.0174(2) 0.44178(18) 0.0182(5) Uani 1 1 d . . . . .
N11 N 0.7639(2) 1.1171(2) 0.4817(2) 0.0228(5) Uani 1 1 d . . . . .
N10 N 0.8621(2) 1.0985(2) 0.4346(2) 0.0243(6) Uani 1 1 d . . . . .
N9 N 0.8393(2) 0.9855(2) 0.3626(2) 0.0244(6) Uani 1 1 d . . . . .
N16 N 0.4378(2) 0.8410(2) 0.36152(18) 0.0183(5) Uani 1 1 d . . . . .
N15 N 0.3949(2) 0.7256(2) 0.35359(18) 0.0185(5) Uani 1 1 d . . . . .
N14 N 0.3449(3) 0.6612(2) 0.26799(19) 0.0217(5) Uani 1 1 d . . . . .
N13 N 0.3550(2) 0.7349(2) 0.21836(18) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.7270(3) 0.9378(3) 0.3688(2) 0.0212(6) Uani 1 1 d . . . . .
H13 H 0.688701 0.858954 0.327313 0.025 Uiso 1 1 calc R U . . .
C14 C 0.9274(3) 0.9315(4) 0.2874(3) 0.0377(9) Uani 1 1 d . . . . .
H14 H 0.884588 0.860136 0.231676 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9936(4) 1.0318(4) 0.2507(3) 0.0363(8) Uani 1 1 d . . . . .
H15A H 1.014095 0.993369 0.182282 0.044 Uiso 1 1 calc R U . . .
H15B H 0.941406 1.097377 0.257861 0.044 Uiso 1 1 calc R U . . .
C16 C 1.1087(3) 1.0818(4) 0.3172(3) 0.0330(8) Uani 1 1 d . . . . .
H16A H 1.105497 1.168917 0.359834 0.040 Uiso 1 1 calc R U . . .
H16B H 1.182159 1.076787 0.278798 0.040 Uiso 1 1 calc R U . . .
C17 C 1.1150(4) 1.0039(4) 0.3778(3) 0.0389(9) Uani 1 1 d . . . . .
H17A H 1.199388 0.982872 0.380710 0.047 Uiso 1 1 calc R U . . .
H17B H 1.091959 1.049924 0.444535 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0290(4) 0.8914(4) 0.3313(3) 0.0410(9) Uani 1 1 d . . . . .
H18A H 0.997594 0.858715 0.379325 0.049 Uiso 1 1 calc R U . . .
H18B H 1.068963 0.827280 0.280928 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4124(3) 0.8435(3) 0.2761(2) 0.0193(6) Uani 1 1 d . . . . .
H19 H 0.432090 0.912088 0.258700 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3068(3) 0.6909(3) 0.1173(2) 0.0302(8) Uani 1 1 d . . . . .
H20 H 0.364315 0.637979 0.073667 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1797(4) 0.6201(4) 0.1014(3) 0.0376(9) Uani 1 1 d . . . . .
H21A H 0.184568 0.530435 0.072731 0.045 Uiso 1 1 calc R U . . .
H21B H 0.139360 0.640208 0.163402 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1094(4) 0.6581(6) 0.0337(4) 0.0578(13) Uani 1 1 d . . . . .
H22A H 0.082695 0.585633 -0.026185 0.069 Uiso 1 1 calc R U . . .
H22B H 0.035525 0.693594 0.064353 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1892(5) 0.7502(6) 0.0104(4) 0.0646(15) Uani 1 1 d . . . . .
H23A H 0.142758 0.817012 0.009962 0.077 Uiso 1 1 calc R U . . .
H23B H 0.223000 0.711730 -0.053790 0.077 Uiso 1 1 calc R U . . .
C24 C 0.2894(6) 0.7991(5) 0.0876(4) 0.072(2) Uani 1 1 d . . . . .
H24A H 0.265984 0.869833 0.143161 0.087 Uiso 1 1 calc R U . . .
H24B H 0.365719 0.825739 0.062778 0.087 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66699(8) 0.60210(8) 0.15042(6) 0.02609(18) Uani 1 1 d . . . . .
O4 O 0.7933(3) 0.6399(3) 0.1478(2) 0.0470(8) Uani 1 1 d . . . . .
Cl2 Cl 0.63248(7) 0.13451(7) 0.23944(5) 0.02221(16) Uani 1 1 d . . . . .
O7 O 0.5045(2) 0.1148(2) 0.25916(19) 0.0328(6) Uani 1 1 d . . . . .
O8 O 0.6999(2) 0.2124(2) 0.32945(18) 0.0309(5) Uani 1 1 d . . . . .
O9 O 0.6801(3) 0.0194(2) 0.2020(2) 0.0431(7) Uani 1 1 d . . . . .
O10 O 0.6430(3) 0.1943(3) 0.1733(2) 0.0429(7) Uani 1 1 d . . . . .
C10A C -0.1134(6) 0.5096(6) 0.6413(6) 0.0446(18) Uani 0.649(6) 1 d . . P C 1
H10A H -0.179014 0.516264 0.687193 0.054 Uiso 0.649(6) 1 calc R U P C 1
H10B H -0.149085 0.509274 0.580348 0.054 Uiso 0.649(6) 1 calc R U P C 1
O3A O 0.6166(6) 0.6628(6) 0.2410(5) 0.058(2) Uiso 0.649(6) 1 d . . P C 1
O5A O 0.5987(6) 0.5926(11) 0.0718(5) 0.094(3) Uani 0.649(6) 1 d . . P C 1
O6A O 0.6647(6) 0.4708(5) 0.1410(6) 0.072(2) Uani 0.649(6) 1 d . . P C 1
C10B C -0.0517(9) 0.5126(11) 0.5927(8) 0.032(3) Uani 0.351(6) 1 d . . P C 2
H10C H 0.003934 0.506064 0.539857 0.039 Uiso 0.351(6) 1 calc R U P C 2
H10D H -0.135088 0.521132 0.572326 0.039 Uiso 0.351(6) 1 calc R U P C 2
O3B O 0.6307(7) 0.6380(7) 0.2501(5) 0.0188(16) Uiso 0.351(6) 1 d . . P C 2
O5B O 0.6166(12) 0.6978(17) 0.1248(15) 0.097(6) Uani 0.351(6) 1 d . . P C 2
O6B O 0.6081(13) 0.4897(10) 0.0959(11) 0.072(2) Uani 0.351(6) 1 d . . P C 2
C2 C 0.3471(3) 0.2972(3) 0.0968(2) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.394006 0.362091 0.079198 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2128(4) 0.2805(4) 0.0655(3) 0.0397(10) Uani 1 1 d . . . . .
H3A H 0.164561 0.325482 0.120527 0.048 Uiso 1 1 calc R U . . .
H3B H 0.201470 0.310907 0.013398 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3848(6) 0.1713(6) 0.0379(3) 0.077(2) Uani 1 1 d . . . . .
H6A H 0.404582 0.164420 -0.028120 0.092 Uiso 1 1 calc R U . . .
H6B H 0.457180 0.155830 0.069364 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2760(12) 0.0841(5) 0.0351(4) 0.123(4) Uani 1 1 d . . . . .
H5A H 0.275186 0.006081 -0.022023 0.147 Uiso 1 1 calc R U . . .
H5B H 0.275808 0.065837 0.094139 0.147 Uiso 1 1 calc R U . . .
C4 C 0.1739(8) 0.1440(8) 0.0294(6) 0.116(4) Uani 1 1 d . . . . .
H4A H 0.108780 0.126781 0.069221 0.139 Uiso 1 1 calc R U . . .
H4B H 0.140637 0.113016 -0.038328 0.139 Uiso 1 1 calc R U . . .
H1B H 0.370(3) 0.688(4) 0.550(3) 0.022(10) Uiso 1 1 d . . . . .
H1A H 0.402(4) 0.658(4) 0.462(3) 0.034(12) Uiso 1 1 d . . . . .
H2B H 0.460(4) 1.117(4) 0.389(4) 0.041(13) Uiso 1 1 d . . . . .
H2A H 0.401(4) 1.162(4) 0.464(3) 0.035(13) Uiso 1 1 d . . . . .
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'
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'
H H 0.0000 0.0000 '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
O1 Fe1 O1 180.0 2_666 . ?
O1 Fe1 N4 92.65(9) 2_666 . ?
O1 Fe1 N4 87.35(9) . . ?
O1 Fe1 N4 87.35(9) 2_666 2_666 ?
O1 Fe1 N4 92.65(9) . 2_666 ?
N4 Fe1 N4 180.00(12) . 2_666 ?
O1 Fe1 N8 92.57(9) 2_666 . ?
O1 Fe1 N8 87.43(9) . . ?
N4 Fe1 N8 93.30(9) . . ?
N4 Fe1 N8 86.70(9) 2_666 . ?
O1 Fe1 N8 87.43(9) 2_666 2_666 ?
O1 Fe1 N8 92.57(9) . 2_666 ?
N4 Fe1 N8 86.70(9) . 2_666 ?
N4 Fe1 N8 93.30(9) 2_666 2_666 ?
N8 Fe1 N8 180.0 . 2_666 ?
C1 N4 N3 106.2(2) . . ?
C1 N4 Fe1 135.5(2) . . ?
N3 N4 Fe1 117.80(19) . . ?
N2 N3 N4 109.9(3) . . ?
N3 N2 N1 107.1(3) . . ?
C1 N1 N2 108.6(3) . . ?
C1 N1 C2 130.1(3) . . ?
N2 N1 C2 121.4(3) . . ?
C7 N8 N7 105.5(2) . . ?
C7 N8 Fe1 126.9(2) . . ?
N7 N8 Fe1 127.29(18) . . ?
N6 N7 N8 110.6(2) . . ?
N7 N6 N5 106.4(2) . . ?
C7 N5 N6 108.4(2) . . ?
C7 N5 C8 131.6(3) . . ?
N6 N5 C8 120.0(2) . . ?
N4 C1 N1 108.2(3) . . ?
N8 C7 N5 109.0(3) . . ?
N5 C8 C12 110.8(3) . . ?
N5 C8 C9 110.5(3) . . ?
C12 C8 C9 104.8(3) . . ?
C12 C11 C10B 109.0(4) . . ?
C12 C11 C10A 99.4(4) . . ?
C11 C12 C8 105.5(3) . . ?
C10A C9 C8 108.1(4) . . ?
C8 C9 C10B 101.4(4) . . ?
O2 Fe2 O2 180.00(12) . 2_676 ?
O2 Fe2 N12 89.15(10) . 2_676 ?
O2 Fe2 N12 90.85(10) 2_676 2_676 ?
O2 Fe2 N12 90.85(10) . . ?
O2 Fe2 N12 89.15(10) 2_676 . ?
N12 Fe2 N12 180.0 2_676 . ?
O2 Fe2 N16 87.25(9) . . ?
O2 Fe2 N16 92.75(9) 2_676 . ?
N12 Fe2 N16 90.90(9) 2_676 . ?
N12 Fe2 N16 89.10(9) . . ?
O2 Fe2 N16 92.75(9) . 2_676 ?
O2 Fe2 N16 87.25(9) 2_676 2_676 ?
N12 Fe2 N16 89.10(9) 2_676 2_676 ?
N12 Fe2 N16 90.90(9) . 2_676 ?
N16 Fe2 N16 180.00(11) . 2_676 ?
C13 N12 N11 106.2(3) . . ?
C13 N12 Fe2 129.7(2) . . ?
N11 N12 Fe2 123.97(19) . . ?
N10 N11 N12 109.9(2) . . ?
N11 N10 N9 106.5(2) . . ?
C13 N9 N10 108.6(3) . . ?
C13 N9 C14 127.6(3) . . ?
N10 N9 C14 123.7(3) . . ?
C19 N16 N15 105.3(2) . . ?
C19 N16 Fe2 128.0(2) . . ?
N15 N16 Fe2 125.43(19) . . ?
N14 N15 N16 110.6(2) . . ?
N15 N14 N13 106.7(2) . . ?
C19 N13 N14 108.1(2) . . ?
C19 N13 C20 130.6(3) . . ?
N14 N13 C20 121.3(3) . . ?
N12 C13 N9 108.7(3) . . ?
N9 C14 C18 109.0(3) . . ?
N9 C14 C15 111.7(3) . . ?
C18 C14 C15 105.0(3) . . ?
C16 C15 C14 102.7(3) . . ?
C15 C16 C17 107.7(3) . . ?
C18 C17 C16 107.4(4) . . ?
C17 C18 C14 104.3(3) . . ?
N16 C19 N13 109.2(3) . . ?
N13 C20 C21 112.5(3) . . ?
N13 C20 C24 111.3(3) . . ?
C21 C20 C24 103.8(3) . . ?
C22 C21 C20 106.4(3) . . ?
C23 C22 C21 108.8(4) . . ?
C22 C23 C24 105.7(4) . . ?
C23 C24 C20 104.9(4) . . ?
O5A Cl1 O4 113.9(3) . . ?
O6B Cl1 O4 125.0(5) . . ?
O5A Cl1 O3A 115.6(5) . . ?
O4 Cl1 O3A 114.1(3) . . ?
O6B Cl1 O3B 109.4(6) . . ?
O4 Cl1 O3B 110.8(3) . . ?
O6B Cl1 O5B 110.1(10) . . ?
O4 Cl1 O5B 98.2(5) . . ?
O3B Cl1 O5B 100.0(7) . . ?
O5A Cl1 O6A 103.6(5) . . ?
O4 Cl1 O6A 103.2(3) . . ?
O3A Cl1 O6A 104.6(4) . . ?
O9 Cl2 O10 111.26(19) . . ?
O9 Cl2 O8 109.01(16) . . ?
O10 Cl2 O8 109.20(17) . . ?
O9 Cl2 O7 109.27(18) . . ?
O10 Cl2 O7 109.62(16) . . ?
O8 Cl2 O7 108.43(15) . . ?
C9 C10A C11 103.6(4) . . ?
C11 C10B C9 101.8(6) . . ?
N1 C2 C3 111.5(3) . . ?
N1 C2 C6 110.8(3) . . ?
C3 C2 C6 102.0(4) . . ?
C4 C3 C2 105.1(5) . . ?
C5 C6 C2 104.2(5) . . ?
C4 C5 C6 105.3(5) . . ?
C5 C4 C3 109.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.085(2) 2_666 ?
Fe1 O1 2.085(2) . ?
Fe1 N4 2.179(2) . ?
Fe1 N4 2.179(2) 2_666 ?
Fe1 N8 2.230(2) . ?
Fe1 N8 2.230(2) 2_666 ?
N4 C1 1.324(4) . ?
N4 N3 1.368(4) . ?
N3 N2 1.291(4) . ?
N2 N1 1.348(4) . ?
N1 C1 1.335(4) . ?
N1 C2 1.484(4) . ?
N8 C7 1.319(4) . ?
N8 N7 1.359(3) . ?
N7 N6 1.295(4) . ?
N6 N5 1.347(3) . ?
N5 C7 1.328(4) . ?
N5 C8 1.485(4) . ?
C8 C12 1.515(5) . ?
C8 C9 1.529(5) . ?
C11 C12 1.515(6) . ?
C11 C10B 1.528(12) . ?
C11 C10A 1.601(8) . ?
C9 C10A 1.485(7) . ?
C9 C10B 1.598(11) . ?
Fe2 O2 2.096(2) . ?
Fe2 O2 2.096(2) 2_676 ?
Fe2 N12 2.161(3) 2_676 ?
Fe2 N12 2.161(3) . ?
Fe2 N16 2.242(2) . ?
Fe2 N16 2.242(2) 2_676 ?
N12 C13 1.313(4) . ?
N12 N11 1.367(4) . ?
N11 N10 1.287(4) . ?
N10 N9 1.356(4) . ?
N9 C13 1.320(4) . ?
N9 C14 1.490(5) . ?
N16 C19 1.322(4) . ?
N16 N15 1.359(3) . ?
N15 N14 1.295(4) . ?
N14 N13 1.346(4) . ?
N13 C19 1.329(4) . ?
N13 C20 1.473(4) . ?
C14 C18 1.499(6) . ?
C14 C15 1.602(6) . ?
C15 C16 1.519(5) . ?
C16 C17 1.530(5) . ?
C17 C18 1.470(6) . ?
C20 C21 1.515(5) . ?
C20 C24 1.541(6) . ?
C21 C22 1.498(6) . ?
C22 C23 1.475(7) . ?
C23 C24 1.487(7) . ?
Cl1 O5A 1.353(5) . ?
Cl1 O6B 1.353(12) . ?
Cl1 O4 1.417(3) . ?
Cl1 O3A 1.422(7) . ?
Cl1 O3B 1.461(7) . ?
Cl1 O5B 1.488(10) . ?
Cl1 O6A 1.506(6) . ?
Cl2 O9 1.423(3) . ?
Cl2 O10 1.423(3) . ?
Cl2 O8 1.450(3) . ?
Cl2 O7 1.452(3) . ?
C2 C3 1.512(5) . ?
C2 C6 1.520(6) . ?
C3 C4 1.507(9) . ?
C6 C5 1.483(11) . ?
C5 C4 1.409(13) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
? ? ? ? ? ? ? ?
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
C1 N4 N3 N2 0.2(4) . . . . ?
Fe1 N4 N3 N2 173.7(2) . . . . ?
N4 N3 N2 N1 -0.4(4) . . . . ?
N3 N2 N1 C1 0.4(4) . . . . ?
N3 N2 N1 C2 179.4(3) . . . . ?
C7 N8 N7 N6 0.1(3) . . . . ?
Fe1 N8 N7 N6 -173.88(19) . . . . ?
N8 N7 N6 N5 -0.1(3) . . . . ?
N7 N6 N5 C7 0.1(3) . . . . ?
N7 N6 N5 C8 -179.3(3) . . . . ?
N3 N4 C1 N1 0.1(3) . . . . ?
Fe1 N4 C1 N1 -171.7(2) . . . . ?
N2 N1 C1 N4 -0.3(4) . . . . ?
C2 N1 C1 N4 -179.1(3) . . . . ?
N7 N8 C7 N5 0.0(3) . . . . ?
Fe1 N8 C7 N5 173.99(19) . . . . ?
N6 N5 C7 N8 0.0(3) . . . . ?
C8 N5 C7 N8 179.3(3) . . . . ?
C7 N5 C8 C12 -7.7(5) . . . . ?
N6 N5 C8 C12 171.6(3) . . . . ?
C7 N5 C8 C9 107.9(4) . . . . ?
N6 N5 C8 C9 -72.8(4) . . . . ?
C10B C11 C12 C8 4.4(6) . . . . ?
C10A C11 C12 C8 41.9(4) . . . . ?
N5 C8 C12 C11 89.9(3) . . . . ?
C9 C8 C12 C11 -29.2(4) . . . . ?
N5 C8 C9 C10A -116.6(4) . . . . ?
C12 C8 C9 C10A 2.8(5) . . . . ?
N5 C8 C9 C10B -77.9(5) . . . . ?
C12 C8 C9 C10B 41.5(5) . . . . ?
C13 N12 N11 N10 0.2(3) . . . . ?
Fe2 N12 N11 N10 176.4(2) . . . . ?
N12 N11 N10 N9 0.3(3) . . . . ?
N11 N10 N9 C13 -0.6(4) . . . . ?
N11 N10 N9 C14 176.2(3) . . . . ?
C19 N16 N15 N14 -0.5(3) . . . . ?
Fe2 N16 N15 N14 167.8(2) . . . . ?
N16 N15 N14 N13 0.1(3) . . . . ?
N15 N14 N13 C19 0.4(3) . . . . ?
N15 N14 N13 C20 -179.8(3) . . . . ?
N11 N12 C13 N9 -0.6(4) . . . . ?
Fe2 N12 C13 N9 -176.5(2) . . . . ?
N10 N9 C13 N12 0.7(4) . . . . ?
C14 N9 C13 N12 -175.9(3) . . . . ?
C13 N9 C14 C18 -108.9(4) . . . . ?
N10 N9 C14 C18 74.9(4) . . . . ?
C13 N9 C14 C15 135.4(4) . . . . ?
N10 N9 C14 C15 -40.8(5) . . . . ?
N9 C14 C15 C16 91.8(4) . . . . ?
C18 C14 C15 C16 -26.3(4) . . . . ?
C14 C15 C16 C17 6.8(4) . . . . ?
C15 C16 C17 C18 15.5(4) . . . . ?
C16 C17 C18 C14 -32.4(4) . . . . ?
N9 C14 C18 C17 -83.5(4) . . . . ?
C15 C14 C18 C17 36.3(4) . . . . ?
N15 N16 C19 N13 0.7(3) . . . . ?
Fe2 N16 C19 N13 -167.2(2) . . . . ?
N14 N13 C19 N16 -0.7(4) . . . . ?
C20 N13 C19 N16 179.5(3) . . . . ?
C19 N13 C20 C21 -135.4(4) . . . . ?
N14 N13 C20 C21 44.9(4) . . . . ?
C19 N13 C20 C24 -19.4(6) . . . . ?
N14 N13 C20 C24 160.9(4) . . . . ?
N13 C20 C21 C22 140.1(4) . . . . ?
C24 C20 C21 C22 19.6(5) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C21 C22 C23 C24 -18.9(7) . . . . ?
C22 C23 C24 C20 31.0(7) . . . . ?
N13 C20 C24 C23 -152.6(4) . . . . ?
C21 C20 C24 C23 -31.3(6) . . . . ?
C8 C9 C10A C11 22.9(6) . . . . ?
C12 C11 C10A C9 -39.5(6) . . . . ?
C12 C11 C10B C9 20.7(7) . . . . ?
C8 C9 C10B C11 -37.5(6) . . . . ?
C1 N1 C2 C3 -140.9(4) . . . . ?
N2 N1 C2 C3 40.4(5) . . . . ?
C1 N1 C2 C6 106.3(5) . . . . ?
N2 N1 C2 C6 -72.4(5) . . . . ?
N1 C2 C3 C4 -94.9(5) . . . . ?
C6 C2 C3 C4 23.4(5) . . . . ?
N1 C2 C6 C5 82.5(5) . . . . ?
C3 C2 C6 C5 -36.2(5) . . . . ?
C2 C6 C5 C4 36.0(6) . . . . ?
C6 C5 C4 C3 -21.0(7) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
