#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:07:29 +0100 (vie 05 de mar de 2021) $
#$Revision: 262652 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/64/7706481.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_7706481
loop_
_publ_author_name
'Jornet-Mollá, Verónica'
'Giménez-Saiz, Carlos'
'Vieira, Bruno J. C.'
'Waerenborgh, João C'
'Romero, Francisco M.'
_publ_section_title
;
 Temperature dependence of desolvation effects in hydrogen-bonded spin
 crossover complexes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2536
_journal_page_last               2544
_journal_paper_doi               10.1039/d0dt03986a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 Fe N10, C6 H8 O4'
_chemical_formula_sum            'C28 H26 Fe N10 O4'
_chemical_formula_weight         622.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-01-26 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 94.2540(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.4520(2)
_cell_length_b                   20.1395(3)
_cell_length_c                   15.0697(2)
_cell_measurement_reflns_used    17942
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      28.3000
_cell_measurement_theta_min      2.9880
_cell_volume                     5584.68(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)
;
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9524
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00  10.00   0.50    7.00    --  -19.87 -77.00-120.00  200
  2  ω    -90.00  10.00   0.50    7.00    --  -19.87 -77.00 -30.00  200
  3  ω    -96.00 -34.00   0.50    7.00    --  -19.87 178.00  90.00  124
  4  ω    -96.00 -35.00   0.50    7.00    --  -19.87-178.00  30.00  122
  5  ω    -20.00  63.00   0.50    7.00    --   20.73 -99.00-120.00  166
  6  ω    -20.00  63.00   0.50    7.00    --   20.73 -99.00 120.00  166
  7  ω    -20.00  63.00   0.50    7.00    --   20.73 -99.00  60.00  166
  8  ω    -48.00  42.00   0.50    7.00    --   20.73 -57.00  90.00  180
  9  ω    -23.00  94.00   0.50    7.00    --   20.73  19.00 -90.00  234
 10  ω    -96.00 -35.00   0.50    7.00    --  -19.87-178.00-150.00  122
 11  ω    -89.00   2.00   0.50    7.00    --  -19.87 -57.00   0.00  182
 12  ω    -90.00 -11.00   0.50    7.00    --  -19.87 -77.00 120.00  158
 13  ω    -92.00   6.00   0.50    7.00    --  -19.87 -38.00  60.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
SuperNova, Single source at offset, Sapphire3
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
;

CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0049721000
_diffrn_orient_matrix_UB_12      0.0239674000
_diffrn_orient_matrix_UB_13      -0.0335056000
_diffrn_orient_matrix_UB_21      0.0373372000
_diffrn_orient_matrix_UB_22      0.0023871000
_diffrn_orient_matrix_UB_23      0.0145551000
_diffrn_orient_matrix_UB_31      0.0081174000
_diffrn_orient_matrix_UB_32      -0.0257124000
_diffrn_orient_matrix_UB_33      -0.0298715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69177
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        27.4248
_diffrn_reflns_theta_max         29.9887
_diffrn_reflns_theta_min         2.4345
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Single crystal to single crystal thermal dehydration'
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0393
_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)+(0.0421P)²+4.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5712
_reflns_number_total             7758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03986a2.cif
_cod_data_source_block           Fe_bpp_adip_anh_298K
_cod_depositor_comments
'Adding full bibliography for 7706480--7706481.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706481
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
;
 ?
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
N1 N 0.07397(9) 0.08970(9) 0.55567(11) 0.0428(4) Uani 1 1 d D . . . .
H1N H 0.0713(11) 0.1331(8) 0.5531(14) 0.044(6) Uiso 1 1 d D . . . .
N2 N 0.04811(8) 0.06148(8) 0.62805(10) 0.0367(3) Uani 1 1 d . . . . .
N3 N 0.000000 -0.01472(10) 0.750000 0.0362(5) Uani 1 2 d S T P . .
C1 C 0.09847(11) 0.04380(13) 0.50124(14) 0.0523(5) Uani 1 1 d . . . . .
H1 H 0.118435 0.051985 0.447424 0.063 Uiso 1 1 calc R U . . .
C2 C 0.08913(12) -0.01713(12) 0.53829(14) 0.0523(5) Uani 1 1 d . . . . .
H2 H 0.101578 -0.058260 0.515844 0.063 Uiso 1 1 calc R U . . .
C3 C 0.05680(10) -0.00415(10) 0.61726(13) 0.0407(4) Uani 1 1 d . . . . .
C4 C 0.02915(11) -0.04751(10) 0.68419(13) 0.0433(4) Uani 1 1 d . . . . .
C5 C 0.02960(16) -0.11593(11) 0.68198(18) 0.0719(8) Uani 1 1 d . . . . .
H5 H 0.049406 -0.138489 0.635671 0.086 Uiso 1 1 calc R U . . .
C6 C 0.000000 -0.15036(17) 0.750000 0.0905(15) Uani 1 2 d S T P . .
H6 H -0.000001 -0.196536 0.749997 0.109 Uiso 1 2 calc R U P . .
Fe1 Fe 0.000000 0.09010(2) 0.750000 0.03213(10) Uani 1 2 d S T P . .
N4 N 0.16022(9) 0.08991(10) 0.86411(12) 0.0471(4) Uani 1 1 d D . . . .
H4N H 0.1685(14) 0.0446(9) 0.8524(17) 0.071(8) Uiso 1 1 d D . . . .
N5 N 0.10252(8) 0.11969(8) 0.82083(10) 0.0388(3) Uani 1 1 d . . . . .
N6 N 0.000000 0.19523(10) 0.750000 0.0368(5) Uani 1 2 d S T P . .
C7 C 0.20015(12) 0.13493(14) 0.91047(16) 0.0606(6) Uani 1 1 d . . . . .
H7 H 0.242814 0.126093 0.945252 0.073 Uiso 1 1 calc R U . . .
C8 C 0.16875(12) 0.19597(13) 0.89903(16) 0.0582(6) Uani 1 1 d . . . . .
H8 H 0.184706 0.236094 0.924022 0.070 Uiso 1 1 calc R U . . .
C9 C 0.10744(10) 0.18463(10) 0.84147(13) 0.0414(4) Uani 1 1 d . . . . .
C10 C 0.05227(10) 0.22822(9) 0.79837(13) 0.0421(4) Uani 1 1 d . . . . .
C11 C 0.05270(13) 0.29708(10) 0.80108(16) 0.0543(6) Uani 1 1 d . . . . .
H11 H 0.087862 0.319723 0.836662 0.065 Uiso 1 1 calc R U . . .
C12 C 0.000000 0.33133(15) 0.750000 0.0594(9) Uani 1 2 d S T P . .
H12 H 0.000001 0.377508 0.750000 0.071 Uiso 1 2 calc R U P . .
Fe2 Fe 0.500000 0.07713(2) 0.750000 0.02689(9) Uani 1 2 d S T P . .
N7 N 0.48384(9) 0.18770(8) 0.88906(10) 0.0365(3) Uani 1 1 d D . . . .
H7N H 0.5306(9) 0.1886(12) 0.9142(15) 0.064(7) Uiso 1 1 d D . . . .
N8 N 0.45946(7) 0.14597(7) 0.82421(9) 0.0316(3) Uani 1 1 d . . . . .
N9 N 0.40057(7) 0.07611(7) 0.70339(9) 0.0306(3) Uani 1 1 d . . . . .
N10 N 0.50399(7) 0.00842(7) 0.65771(9) 0.0311(3) Uani 1 1 d . . . . .
N11 N 0.55418(8) -0.03210(7) 0.62664(10) 0.0355(3) Uani 1 1 d D . . . .
H11N H 0.6027(9) -0.0282(12) 0.6437(16) 0.070(8) Uiso 1 1 d D . . . .
C13 C 0.42928(11) 0.22623(9) 0.91375(14) 0.0445(5) Uani 1 1 d . . . . .
H13 H 0.433007 0.258502 0.957994 0.053 Uiso 1 1 calc R U . . .
C14 C 0.36749(11) 0.20995(10) 0.86290(14) 0.0460(5) Uani 1 1 d . . . . .
H14 H 0.321574 0.228663 0.865032 0.055 Uiso 1 1 calc R U . . .
C15 C 0.38813(9) 0.15917(9) 0.80704(12) 0.0350(4) Uani 1 1 d . . . . .
C16 C 0.35265(9) 0.11833(9) 0.73681(12) 0.0352(4) Uani 1 1 d . . . . .
C17 C 0.28063(10) 0.11875(11) 0.70455(14) 0.0471(5) Uani 1 1 d . . . . .
H17 H 0.247655 0.147893 0.727444 0.057 Uiso 1 1 calc R U . . .
C18 C 0.25873(11) 0.07473(12) 0.63732(16) 0.0569(6) Uani 1 1 d . . . . .
H18 H 0.210384 0.074092 0.614950 0.068 Uiso 1 1 calc R U . . .
C19 C 0.30779(11) 0.03179(11) 0.60312(14) 0.0494(5) Uani 1 1 d . . . . .
H19 H 0.293125 0.002607 0.557431 0.059 Uiso 1 1 calc R U . . .
C20 C 0.37917(10) 0.03298(9) 0.63808(12) 0.0354(4) Uani 1 1 d . . . . .
C21 C 0.44006(10) -0.00769(9) 0.61402(11) 0.0344(4) Uani 1 1 d . . . . .
C22 C 0.45018(11) -0.05946(9) 0.55461(12) 0.0420(4) Uani 1 1 d . . . . .
H22 H 0.415083 -0.080162 0.516696 0.050 Uiso 1 1 calc R U . . .
C23 C 0.52299(12) -0.07315(9) 0.56429(13) 0.0425(4) Uani 1 1 d . . . . .
H23 H 0.546887 -0.105310 0.533150 0.051 Uiso 1 1 calc R U . . .
O1A O 0.4351(9) -0.2775(8) 0.9769(10) 0.071(3) Uani 0.548(6) 1 d . . P A 1
O2A O 0.3892(10) -0.1847(6) 1.0340(12) 0.0439(17) Uani 0.548(6) 1 d . . P A 1
C24A C 0.3832(13) -0.2363(13) 0.9846(17) 0.045(3) Uani 0.548(6) 1 d . U P A 1
C25A C 0.3151(5) -0.2515(5) 0.9169(8) 0.080(2) Uani 0.548(6) 1 d . U P A 1
H25A H 0.332809 -0.268599 0.862341 0.096 Uiso 0.548(6) 1 calc R U P A 1
H25B H 0.286772 -0.286462 0.941989 0.096 Uiso 0.548(6) 1 calc R U P A 1
C26A C 0.2652(2) -0.1941(2) 0.8934(3) 0.0595(13) Uani 0.548(6) 1 d . U P A 1
H26A H 0.271568 -0.159544 0.938095 0.071 Uiso 0.548(6) 1 calc R U P A 1
H26B H 0.214941 -0.208576 0.889923 0.071 Uiso 0.548(6) 1 calc R U P A 1
C27A C 0.2855(6) -0.1676(4) 0.8015(6) 0.103(2) Uani 0.548(6) 1 d . U P A 1
H27A H 0.337326 -0.159081 0.807981 0.123 Uiso 0.548(6) 1 calc R U P A 1
H27B H 0.278737 -0.204713 0.760716 0.123 Uiso 0.548(6) 1 calc R U P A 1
C28A C 0.2542(9) -0.1120(7) 0.7557(11) 0.079(3) Uani 0.548(6) 1 d . U P A 1
H28A H 0.205715 -0.124261 0.732166 0.094 Uiso 0.548(6) 1 calc R U P A 1
H28B H 0.282465 -0.102857 0.705361 0.094 Uiso 0.548(6) 1 calc R U P A 1
C29A C 0.2487(7) -0.0498(9) 0.8068(13) 0.048(2) Uani 0.548(6) 1 d . U P A 1
O3A O 0.2970(9) -0.0165(8) 0.8503(8) 0.058(2) Uani 0.548(6) 1 d . . P A 1
O4A O 0.1867(8) -0.0302(10) 0.8114(12) 0.055(2) Uani 0.548(6) 1 d . . P A 1
O1B O 0.4290(11) -0.2889(9) 0.9871(13) 0.067(4) Uani 0.452(6) 1 d . . P A 2
O2B O 0.3814(11) -0.1980(8) 1.0300(15) 0.046(2) Uani 0.452(6) 1 d . . P A 2
C24B C 0.3876(18) -0.2422(16) 0.975(2) 0.045(4) Uani 0.452(6) 1 d . U P A 2
C25B C 0.3350(5) -0.2361(5) 0.9010(7) 0.060(2) Uani 0.452(6) 1 d D U P A 2
H25C H 0.353952 -0.259109 0.851164 0.072 Uiso 0.452(6) 1 calc R U P A 2
H25D H 0.291926 -0.260017 0.915942 0.072 Uiso 0.452(6) 1 calc R U P A 2
C26B C 0.3125(4) -0.1731(3) 0.8709(5) 0.0688(19) Uani 0.452(6) 1 d D U P A 2
H26C H 0.352184 -0.153154 0.841535 0.083 Uiso 0.452(6) 1 calc R U P A 2
H26D H 0.304696 -0.146006 0.922538 0.083 Uiso 0.452(6) 1 calc R U P A 2
C27B C 0.2389(5) -0.1684(4) 0.8024(6) 0.081(2) Uani 0.452(6) 1 d D U P A 2
H27C H 0.234149 -0.204746 0.760166 0.098 Uiso 0.452(6) 1 calc R U P A 2
H27D H 0.194587 -0.162968 0.832518 0.098 Uiso 0.452(6) 1 calc R U P A 2
C28B C 0.2663(11) -0.1022(8) 0.7611(14) 0.082(3) Uani 0.452(6) 1 d D U P A 2
H28C H 0.318248 -0.104950 0.755742 0.098 Uiso 0.452(6) 1 calc R U P A 2
H28D H 0.242686 -0.096219 0.701940 0.098 Uiso 0.452(6) 1 calc R U P A 2
C29B C 0.2496(13) -0.0419(12) 0.8196(18) 0.057(4) Uani 0.452(6) 1 d D U P A 2
O3B O 0.3068(11) -0.0119(11) 0.8452(13) 0.073(4) Uani 0.452(6) 1 d D . P A 2
O4B O 0.1785(11) -0.0291(14) 0.8282(16) 0.065(4) Uani 0.452(6) 1 d . . P A 2
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'
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
C1 N1 N2 111.16(18) . . ?
C1 N1 H1N 133.1(15) . . ?
N2 N1 H1N 115.8(14) . . ?
C3 N2 N1 105.34(16) . . ?
C3 N2 Fe1 114.99(12) . . ?
N1 N2 Fe1 139.67(13) . . ?
C4 N3 C4 120.8(2) . 2_556 ?
C4 N3 Fe1 119.60(12) . . ?
C4 N3 Fe1 119.60(12) 2_556 . ?
N1 C1 C2 108.18(19) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.81(19) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.50(19) . . ?
N2 C3 C4 117.13(17) . . ?
C2 C3 C4 132.30(19) . . ?
N3 C4 C5 121.0(2) . . ?
N3 C4 C3 113.49(17) . . ?
C5 C4 C3 125.48(19) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C5 119.8(3) 2_556 . ?
C5 C6 H6 120.1 2_556 . ?
C5 C6 H6 120.1 . . ?
N3 Fe1 N6 180.0 . . ?
N3 Fe1 N2 74.65(4) . . ?
N6 Fe1 N2 105.35(4) . . ?
N3 Fe1 N2 74.65(4) . 2_556 ?
N6 Fe1 N2 105.35(4) . 2_556 ?
N2 Fe1 N2 149.30(8) . 2_556 ?
N3 Fe1 N5 105.83(4) . . ?
N6 Fe1 N5 74.17(4) . . ?
N2 Fe1 N5 95.29(6) . . ?
N2 Fe1 N5 93.00(6) 2_556 . ?
N3 Fe1 N5 105.83(4) . 2_556 ?
N6 Fe1 N5 74.17(4) . 2_556 ?
N2 Fe1 N5 93.00(6) . 2_556 ?
N2 Fe1 N5 95.28(6) 2_556 2_556 ?
N5 Fe1 N5 148.34(8) . 2_556 ?
C7 N4 N5 109.71(19) . . ?
C7 N4 H4N 131.7(16) . . ?
N5 N4 H4N 118.2(16) . . ?
C9 N5 N4 106.46(16) . . ?
C9 N5 Fe1 114.77(12) . . ?
N4 N5 Fe1 137.69(13) . . ?
C10 N6 C10 120.6(2) . 2_556 ?
C10 N6 Fe1 119.69(12) . . ?
C10 N6 Fe1 119.70(12) 2_556 . ?
N4 C7 C8 109.5(2) . . ?
N4 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C7 C8 C9 104.4(2) . . ?
C7 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N5 C9 C8 109.94(19) . . ?
N5 C9 C10 116.67(17) . . ?
C8 C9 C10 133.3(2) . . ?
N6 C10 C11 120.9(2) . . ?
N6 C10 C9 113.18(17) . . ?
C11 C10 C9 125.9(2) . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C11 120.0(3) 2_556 . ?
C11 C12 H12 120.0 2_556 . ?
C11 C12 H12 120.0 . . ?
N9 Fe2 N9 178.77(9) 2_656 . ?
N9 Fe2 N8 79.71(6) 2_656 2_656 ?
N9 Fe2 N8 101.17(6) . 2_656 ?
N9 Fe2 N8 101.17(6) 2_656 . ?
N9 Fe2 N8 79.71(6) . . ?
N8 Fe2 N8 90.18(8) 2_656 . ?
N9 Fe2 N10 79.53(6) 2_656 2_656 ?
N9 Fe2 N10 99.59(6) . 2_656 ?
N8 Fe2 N10 159.24(6) 2_656 2_656 ?
N8 Fe2 N10 93.33(6) . 2_656 ?
N9 Fe2 N10 99.59(6) 2_656 . ?
N9 Fe2 N10 79.53(6) . . ?
N8 Fe2 N10 93.33(6) 2_656 . ?
N8 Fe2 N10 159.24(6) . . ?
N10 Fe2 N10 90.59(8) 2_656 . ?
N8 N7 C13 110.22(16) . . ?
N8 N7 H7N 124.6(15) . . ?
C13 N7 H7N 125.1(15) . . ?
N7 N8 C15 106.62(14) . . ?
N7 N8 Fe2 137.40(12) . . ?
C15 N8 Fe2 115.93(12) . . ?
C20 N9 C16 120.86(15) . . ?
C20 N9 Fe2 119.65(12) . . ?
C16 N9 Fe2 119.49(12) . . ?
N11 N10 C21 106.52(14) . . ?
N11 N10 Fe2 137.41(11) . . ?
C21 N10 Fe2 115.95(12) . . ?
N10 N11 C23 110.21(15) . . ?
N10 N11 H11N 122.4(16) . . ?
C23 N11 H11N 127.2(16) . . ?
N7 C13 C14 108.49(17) . . ?
N7 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
C13 C14 C15 105.10(17) . . ?
C13 C14 H14 127.4 . . ?
C15 C14 H14 127.4 . . ?
N8 C15 C14 109.56(16) . . ?
N8 C15 C16 114.06(15) . . ?
C14 C15 C16 136.38(17) . . ?
N9 C16 C17 120.80(17) . . ?
N9 C16 C15 110.79(14) . . ?
C17 C16 C15 128.41(17) . . ?
C16 C17 C18 118.36(19) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C19 C18 C17 120.74(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 118.69(19) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N9 C20 C19 120.54(18) . . ?
N9 C20 C21 110.72(15) . . ?
C19 C20 C21 128.74(18) . . ?
N10 C21 C22 109.84(16) . . ?
N10 C21 C20 113.96(15) . . ?
C22 C21 C20 136.18(17) . . ?
C23 C22 C21 105.02(16) . . ?
C23 C22 H22 127.5 . . ?
C21 C22 H22 127.5 . . ?
N11 C23 C22 108.41(17) . . ?
N11 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
O1A C24A O2A 123(2) . . ?
O1A C24A C25A 112(2) . . ?
O2A C24A C25A 124.1(18) . . ?
C26A C25A C24A 116.4(12) . . ?
C26A C25A H25A 108.2 . . ?
C24A C25A H25A 108.2 . . ?
C26A C25A H25B 108.2 . . ?
C24A C25A H25B 108.2 . . ?
H25A C25A H25B 107.3 . . ?
C25A C26A C27A 106.9(6) . . ?
C25A C26A H26A 110.3 . . ?
C27A C26A H26A 110.3 . . ?
C25A C26A H26B 110.3 . . ?
C27A C26A H26B 110.3 . . ?
H26A C26A H26B 108.6 . . ?
C28A C27A C26A 126.1(9) . . ?
C28A C27A H27A 105.8 . . ?
C26A C27A H27A 105.8 . . ?
C28A C27A H27B 105.8 . . ?
C26A C27A H27B 105.8 . . ?
H27A C27A H27B 106.2 . . ?
C27A C28A C29A 117.3(13) . . ?
C27A C28A H28A 108.0 . . ?
C29A C28A H28A 108.0 . . ?
C27A C28A H28B 108.0 . . ?
C29A C28A H28B 108.0 . . ?
H28A C28A H28B 107.2 . . ?
O4A C29A O3A 115.3(18) . . ?
O4A C29A C28A 114.1(15) . . ?
O3A C29A C28A 130.5(14) . . ?
O1B C24B O2B 123(3) . . ?
O1B C24B C25B 125(3) . . ?
O2B C24B C25B 112(3) . . ?
C26B C25B C24B 120.0(15) . . ?
C26B C25B H25C 107.3 . . ?
C24B C25B H25C 107.3 . . ?
C26B C25B H25D 107.3 . . ?
C24B C25B H25D 107.3 . . ?
H25C C25B H25D 106.9 . . ?
C25B C26B C27B 117.8(6) . . ?
C25B C26B H26C 107.9 . . ?
C27B C26B H26C 107.9 . . ?
C25B C26B H26D 107.9 . . ?
C27B C26B H26D 107.9 . . ?
H26C C26B H26D 107.2 . . ?
C28B C27B C26B 91.3(9) . . ?
C28B C27B H27C 113.4 . . ?
C26B C27B H27C 113.4 . . ?
C28B C27B H27D 113.4 . . ?
C26B C27B H27D 113.4 . . ?
H27C C27B H27D 110.7 . . ?
C29B C28B C27B 111.0(16) . . ?
C29B C28B H28C 109.4 . . ?
C27B C28B H28C 109.4 . . ?
C29B C28B H28D 109.4 . . ?
C27B C28B H28D 109.4 . . ?
H28C C28B H28D 108.0 . . ?
O3B C29B O4B 133(2) . . ?
O3B C29B C28B 111(2) . . ?
O4B C29B C28B 116.1(19) . . ?
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
N1 C1 1.337(3) . ?
N1 N2 1.348(2) . ?
N1 H1N 0.876(15) . ?
N2 C3 1.343(2) . ?
N2 Fe1 2.1772(15) . ?
N3 C4 1.337(2) . ?
N3 C4 1.337(2) 2_556 ?
N3 Fe1 2.111(2) . ?
C1 C2 1.364(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.455(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
Fe1 N6 2.117(2) . ?
Fe1 N5 2.1849(15) . ?
Fe1 N5 2.1849(15) 2_556 ?
N4 C7 1.333(3) . ?
N4 N5 1.347(2) . ?
N4 H4N 0.944(17) . ?
N5 C9 1.346(2) . ?
N6 C10 1.341(2) . ?
N6 C10 1.341(2) 2_556 ?
C7 C8 1.365(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.460(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
Fe2 N9 1.9154(13) 2_656 ?
Fe2 N9 1.9154(13) . ?
Fe2 N8 1.9638(14) 2_656 ?
Fe2 N8 1.9638(14) . ?
Fe2 N10 1.9671(14) 2_656 ?
Fe2 N10 1.9671(14) . ?
N7 N8 1.341(2) . ?
N7 C13 1.345(2) . ?
N7 H7N 0.917(16) . ?
N8 C15 1.349(2) . ?
N9 C20 1.350(2) . ?
N9 C16 1.351(2) . ?
N10 N11 1.344(2) . ?
N10 C21 1.347(2) . ?
N11 C23 1.348(2) . ?
N11 H11N 0.916(16) . ?
C13 C14 1.366(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.457(3) . ?
C16 C17 1.381(2) . ?
C17 C18 1.384(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.458(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.369(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
O1A C24A 1.28(3) . ?
O2A C24A 1.28(3) . ?
C24A C25A 1.59(2) . ?
C25A C26A 1.503(11) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.554(9) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.415(15) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.477(16) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A O4A 1.22(2) . ?
C29A O3A 1.260(15) . ?
O1B C24B 1.22(3) . ?
O2B C24B 1.23(3) . ?
C24B C25B 1.43(3) . ?
C25B C26B 1.400(11) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B C27B 1.646(8) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B C28B 1.571(16) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.545(17) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B O3B 1.251(18) . ?
C29B O4B 1.35(3) . ?
