#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:07:29 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706480.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_7706480
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 2+) (C6 H8 O4 2-)'
_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-2014
_audit_update_record
;
2016-10-03 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.730(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3091(5)
_cell_length_b                   20.1160(4)
_cell_length_c                   14.9144(3)
_cell_measurement_reflns_used    13333
_cell_measurement_temperature    119.9(2)
_cell_measurement_theta_max      27.3750
_cell_measurement_theta_min      3.0460
_cell_volume                     5481.4(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00   8.50   0.95   21.00    --  -22.74 -38.00-150.00  110
  2  ω    -89.00  52.55   0.95   21.00    --  -22.74  19.00-150.00  149
  3  ω   -102.00 -35.50   0.95   21.00    --  -22.74-178.00  30.00   70
  4  ω    -95.00   9.50   0.95   21.00    --  -22.74 -77.00 -60.00  110
  5  ω    -20.00  67.40   0.95   21.00    --   23.37 -99.00-150.00   92
  6  ω     34.00 105.25   0.95   21.00    --   23.37-178.00 150.00   75
  7  ω    -93.00   0.10   0.95   21.00    --  -22.74 -57.00  90.00   98
  8  ω    -93.00   0.10   0.95   21.00    --  -22.74 -57.00  30.00   98
  9  ω    -93.00   0.10   0.95   21.00    --  -22.74 -57.00-180.00   98
 10  ω   -102.00 -35.50   0.95   21.00    --  -22.74-178.00-150.00   70
 11  ω     35.00 102.45   0.95   21.00    --   23.37 178.00   0.00   71
 12  ω    -95.00   9.50   0.95   21.00    --  -22.74 -77.00  60.00  110
 13  ω    -49.00  55.50   0.95   21.00    --   23.37 -77.00   0.00  110
;
_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      0.0038086000
_diffrn_orient_matrix_UB_12      0.0199332000
_diffrn_orient_matrix_UB_13      -0.0386502000
_diffrn_orient_matrix_UB_21      -0.0382772000
_diffrn_orient_matrix_UB_22      -0.0019120000
_diffrn_orient_matrix_UB_23      -0.0105095000
_diffrn_orient_matrix_UB_31      -0.0052053000
_diffrn_orient_matrix_UB_32      0.0290254000
_diffrn_orient_matrix_UB_33      0.0258378000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            65275
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.792
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             2576
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7476
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0747
_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)+(0.0244P)²+11.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6047
_reflns_number_total             7476
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03986a2.cif
_cod_data_source_block           Fe_bpp_adip_anh
_cod_depositor_comments
'Adding full bibliography for 7706480--7706481.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706480
_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.
;
_shelxl_version_number           2014-3
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
Fe1 Fe 0.0000 0.08779(2) 0.7500 0.01914(11) Uani 1 2 d S T P . .
N1 N 0.07088(13) 0.09641(15) 0.56008(16) 0.0443(6) Uani 1 1 d D . . . .
H1N H 0.0680(18) 0.1402(9) 0.555(2) 0.050(10) Uiso 1 1 d D . . . .
N2 N 0.04662(11) 0.06492(11) 0.63192(13) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.0000 -0.01173(14) 0.7500 0.0276(6) Uani 1 2 d S T P . .
N4 N 0.15571(12) 0.07779(13) 0.85818(16) 0.0408(6) Uani 1 1 d D . . . .
H4N H 0.166(2) 0.0332(11) 0.847(3) 0.110(17) Uiso 1 1 d D . . . .
N5 N 0.09833(11) 0.11109(10) 0.81903(13) 0.0276(4) Uani 1 1 d . . . . .
N6 N 0.0000 0.18750(13) 0.7500 0.0237(6) Uani 1 2 d S T P . .
C1 C 0.09619(17) 0.0531(2) 0.50173(18) 0.0585(10) Uani 1 1 d . . . . .
H1 H 0.1157 0.0638 0.4476 0.070 Uiso 1 1 calc R U . . .
C2 C 0.08847(16) -0.00971(19) 0.53511(19) 0.0534(9) Uani 1 1 d . . . . .
H2 H 0.1014 -0.0497 0.5092 0.064 Uiso 1 1 calc R U . . .
C3 C 0.05689(14) -0.00030(14) 0.61674(16) 0.0330(6) Uani 1 1 d . . . . .
C4 C 0.02935(14) -0.04522(13) 0.68301(17) 0.0324(5) Uani 1 1 d . . . . .
C5 C 0.02951(18) -0.11411(14) 0.6809(2) 0.0471(7) Uani 1 1 d . . . . .
H5 H 0.0492 -0.1368 0.6338 0.057 Uiso 1 1 calc R U . . .
C6 C 0.0000 -0.1486(2) 0.7500 0.0576(13) Uani 1 2 d S T P . .
H6 H 0.0000 -0.1948 0.7500 0.069 Uiso 1 2 calc R U P . .
C7 C 0.19964(16) 0.12023(18) 0.9049(2) 0.0513(9) Uani 1 1 d . . . . .
H7 H 0.2431 0.1089 0.9371 0.062 Uiso 1 1 calc R U . . .
C8 C 0.17043(15) 0.18355(16) 0.89788(18) 0.0432(7) Uani 1 1 d . . . . .
H8 H 0.1889 0.2224 0.9244 0.052 Uiso 1 1 calc R U . . .
C9 C 0.10674(13) 0.17588(12) 0.84185(16) 0.0286(5) Uani 1 1 d . . . . .
C10 C 0.05229(13) 0.22084(12) 0.79941(15) 0.0271(5) Uani 1 1 d . . . . .
C11 C 0.05240(14) 0.28990(12) 0.80246(17) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.0871 0.3126 0.8391 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0000 0.32428(18) 0.7500 0.0355(8) Uani 1 2 d S T P . .
H12 H 0.0000 0.3705 0.7500 0.043 Uiso 1 2 calc R U P . .
Fe2 Fe 0.5000 0.07525(2) 0.7500 0.02029(11) Uani 1 2 d S T P . .
N7 N 0.48273(11) 0.18682(9) 0.88963(13) 0.0259(4) Uani 1 1 d D . . . .
H7N H 0.5299(10) 0.1869(15) 0.9122(19) 0.045(9) Uiso 1 1 d D . . . .
N8 N 0.45850(10) 0.14450(9) 0.82464(12) 0.0226(4) Uani 1 1 d . . . . .
N9 N 0.40015(10) 0.07401(9) 0.70278(12) 0.0237(4) Uani 1 1 d . . . . .
N10 N 0.50527(10) 0.00632(9) 0.65766(12) 0.0224(4) Uani 1 1 d . . . . .
N11 N 0.55650(11) -0.03423(9) 0.62648(13) 0.0246(4) Uani 1 1 d D . . . .
H11N H 0.6042(11) -0.0284(17) 0.645(2) 0.064(11) Uiso 1 1 d D . . . .
C13 C 0.42744(14) 0.22596(12) 0.91414(18) 0.0328(6) Uani 1 1 d . . . . .
H13 H 0.4309 0.2588 0.9581 0.039 Uiso 1 1 calc R U . . .
C14 C 0.36549(14) 0.20892(12) 0.86321(19) 0.0340(6) Uani 1 1 d . . . . .
H14 H 0.3191 0.2275 0.8654 0.041 Uiso 1 1 calc R U . . .
C15 C 0.38659(13) 0.15741(11) 0.80699(16) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.35146(12) 0.11604(12) 0.73653(16) 0.0264(5) Uani 1 1 d . . . . .
C17 C 0.27851(13) 0.11567(13) 0.70421(18) 0.0338(6) Uani 1 1 d . . . . .
H17 H 0.2448 0.1444 0.7276 0.041 Uiso 1 1 calc R U . . .
C18 C 0.25730(14) 0.07149(14) 0.63650(19) 0.0393(6) Uani 1 1 d . . . . .
H18 H 0.2088 0.0707 0.6139 0.047 Uiso 1 1 calc R U . . .
C19 C 0.30748(14) 0.02828(14) 0.60169(18) 0.0354(6) Uani 1 1 d . . . . .
H19 H 0.2932 -0.0012 0.5558 0.042 Uiso 1 1 calc R U . . .
C20 C 0.37931(13) 0.03016(12) 0.63699(15) 0.0262(5) Uani 1 1 d . . . . .
C21 C 0.44120(13) -0.01008(12) 0.61299(15) 0.0249(5) Uani 1 1 d . . . . .
C22 C 0.45252(14) -0.06239(12) 0.55308(15) 0.0286(5) Uani 1 1 d . . . . .
H22 H 0.4177 -0.0834 0.5147 0.034 Uiso 1 1 calc R U . . .
C23 C 0.52609(14) -0.07577(11) 0.56335(15) 0.0285(5) Uani 1 1 d . . . . .
H23 H 0.5508 -0.1079 0.5322 0.034 Uiso 1 1 calc R U . . .
O1A O 0.4357(3) -0.2680(3) 0.9628(4) 0.0404(13) Uani 0.559(6) 1 d . U P A 1
O2A O 0.3802(9) -0.1890(8) 1.0275(11) 0.041(3) Uani 0.559(6) 1 d . U P A 1
C24A C 0.3806(12) -0.2339(9) 0.9764(13) 0.038(4) Uani 0.559(6) 1 d . U P A 1
C25A C 0.3072(3) -0.2577(3) 0.9278(5) 0.0448(16) Uani 0.559(6) 1 d D U P A 1
H25A H 0.3180 -0.2886 0.8805 0.054 Uiso 0.559(6) 1 calc R U P A 1
H25B H 0.2790 -0.2814 0.9704 0.054 Uiso 0.559(6) 1 calc R U P A 1
C26A C 0.2610(3) -0.2006(2) 0.8869(3) 0.0402(14) Uani 0.559(6) 1 d D U P A 1
H26A H 0.2122 -0.2166 0.8690 0.048 Uiso 0.559(6) 1 calc R U P A 1
H26B H 0.2565 -0.1659 0.9315 0.048 Uiso 0.559(6) 1 calc R U P A 1
C27A C 0.2962(4) -0.1721(3) 0.8055(4) 0.0479(17) Uani 0.559(6) 1 d D U P A 1
H27A H 0.3425 -0.1528 0.8276 0.058 Uiso 0.559(6) 1 calc R U P A 1
H27B H 0.3079 -0.2096 0.7682 0.058 Uiso 0.559(6) 1 calc R U P A 1
C28A C 0.2586(6) -0.1211(5) 0.7439(9) 0.045(2) Uani 0.559(6) 1 d D U P A 1
H28A H 0.2894 -0.1101 0.6955 0.054 Uiso 0.559(6) 1 calc R U P A 1
H28B H 0.2127 -0.1387 0.7178 0.054 Uiso 0.559(6) 1 calc R U P A 1
C29A C 0.2447(5) -0.0598(5) 0.7991(7) 0.0188(16) Uani 0.559(6) 1 d D U P A 1
O3A O 0.2943(8) -0.0250(8) 0.8410(10) 0.027(2) Uani 0.559(6) 1 d . U P A 1
O4A O 0.1766(5) -0.0464(5) 0.8051(8) 0.0300(15) Uani 0.559(6) 1 d . U P A 1
O1B O 0.4411(4) -0.2893(3) 0.9940(5) 0.0346(15) Uani 0.441(6) 1 d . U P A 2
O2B O 0.3871(12) -0.1931(9) 1.0404(13) 0.028(3) Uani 0.441(6) 1 d . U P A 2
C24B C 0.3907(14) -0.2460(10) 0.9837(13) 0.024(3) Uani 0.441(6) 1 d . U P A 2
C25B C 0.3374(4) -0.2474(3) 0.9044(4) 0.0280(14) Uani 0.441(6) 1 d D U P A 2
H25C H 0.2929 -0.2690 0.9211 0.034 Uiso 0.441(6) 1 calc R U P A 2
H25D H 0.3575 -0.2738 0.8575 0.034 Uiso 0.441(6) 1 calc R U P A 2
C26B C 0.3185(3) -0.1789(3) 0.8675(4) 0.0291(15) Uani 0.441(6) 1 d D U P A 2
H26C H 0.3629 -0.1582 0.8491 0.035 Uiso 0.441(6) 1 calc R U P A 2
H26D H 0.3005 -0.1522 0.9155 0.035 Uiso 0.441(6) 1 calc R U P A 2
C27B C 0.2594(4) -0.1777(4) 0.7851(5) 0.0382(18) Uani 0.441(6) 1 d D U P A 2
H27C H 0.2728 -0.2076 0.7379 0.046 Uiso 0.441(6) 1 calc R U P A 2
H27D H 0.2113 -0.1898 0.8036 0.046 Uiso 0.441(6) 1 calc R U P A 2
C28B C 0.2613(10) -0.1059(6) 0.7549(11) 0.064(5) Uani 0.441(6) 1 d D U P A 2
H28C H 0.2245 -0.1018 0.7054 0.077 Uiso 0.441(6) 1 calc R U P A 2
H28D H 0.3083 -0.0996 0.7296 0.077 Uiso 0.441(6) 1 calc R U P A 2
C29B C 0.2506(13) -0.0457(7) 0.8170(11) 0.049(5) Uani 0.441(6) 1 d D U P A 2
O3B O 0.3025(12) -0.0145(12) 0.8476(14) 0.055(4) Uani 0.441(6) 1 d . U P A 2
O4B O 0.1815(9) -0.0326(7) 0.8213(12) 0.052(4) Uani 0.441(6) 1 d . U 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
N3 Fe1 N6 180.0 . . ?
N3 Fe1 N2 77.09(6) . . ?
N6 Fe1 N2 102.91(6) . . ?
N3 Fe1 N2 77.08(6) . 2_556 ?
N6 Fe1 N2 102.92(6) . 2_556 ?
N2 Fe1 N2 154.17(12) . 2_556 ?
N3 Fe1 N5 103.10(6) . . ?
N6 Fe1 N5 76.90(6) . . ?
N2 Fe1 N5 94.62(8) . . ?
N2 Fe1 N5 91.19(8) 2_556 . ?
N3 Fe1 N5 103.09(6) . 2_556 ?
N6 Fe1 N5 76.91(6) . 2_556 ?
N2 Fe1 N5 91.18(8) . 2_556 ?
N2 Fe1 N5 94.62(8) 2_556 2_556 ?
N5 Fe1 N5 153.81(11) . 2_556 ?
C1 N1 N2 111.0(3) . . ?
C1 N1 H1N 128(2) . . ?
N2 N1 H1N 121(2) . . ?
N1 N2 C3 105.5(2) . . ?
N1 N2 Fe1 138.9(2) . . ?
C3 N2 Fe1 115.58(15) . . ?
C4 N3 C4 119.9(3) 2_556 . ?
C4 N3 Fe1 120.04(16) 2_556 . ?
C4 N3 Fe1 120.04(16) . . ?
C7 N4 N5 109.5(2) . . ?
C7 N4 H4N 126(3) . . ?
N5 N4 H4N 124(3) . . ?
N4 N5 C9 107.3(2) . . ?
N4 N5 Fe1 137.07(18) . . ?
C9 N5 Fe1 115.12(16) . . ?
C10 N6 C10 120.3(3) 2_556 . ?
C10 N6 Fe1 119.84(15) 2_556 . ?
C10 N6 Fe1 119.84(15) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.5(3) . . ?
N2 C3 C4 115.7(2) . . ?
C2 C3 C4 133.7(3) . . ?
N3 C4 C5 121.2(3) . . ?
N3 C4 C3 111.5(2) . . ?
C5 C4 C3 127.2(2) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C5 119.7(4) 2_556 . ?
C5 C6 H6 120.1 2_556 . ?
C5 C6 H6 120.1 . . ?
N4 C7 C8 109.4(3) . . ?
N4 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C7 C8 C9 104.3(3) . . ?
C7 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N5 C9 C8 109.5(2) . . ?
N5 C9 C10 115.1(2) . . ?
C8 C9 C10 135.3(3) . . ?
N6 C10 C11 121.0(2) . . ?
N6 C10 C9 111.7(2) . . ?
C11 C10 C9 127.3(2) . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C11 120.0(3) . 2_556 ?
C11 C12 H12 120.0 . . ?
C11 C12 H12 120.0 2_556 . ?
N9 Fe2 N9 178.50(11) . 2_656 ?
N9 Fe2 N10 99.18(8) . 2_656 ?
N9 Fe2 N10 79.74(8) 2_656 2_656 ?
N9 Fe2 N10 79.74(8) . . ?
N9 Fe2 N10 99.18(8) 2_656 . ?
N10 Fe2 N10 90.00(11) 2_656 . ?
N9 Fe2 N8 101.29(8) . 2_656 ?
N9 Fe2 N8 79.80(8) 2_656 2_656 ?
N10 Fe2 N8 159.53(8) 2_656 2_656 ?
N10 Fe2 N8 93.72(7) . 2_656 ?
N9 Fe2 N8 79.79(8) . . ?
N9 Fe2 N8 101.29(8) 2_656 . ?
N10 Fe2 N8 93.72(7) 2_656 . ?
N10 Fe2 N8 159.53(8) . . ?
N8 Fe2 N8 89.80(10) 2_656 . ?
N8 N7 C13 110.3(2) . . ?
N8 N7 H7N 122.1(19) . . ?
C13 N7 H7N 127.6(19) . . ?
N7 N8 C15 106.89(18) . . ?
N7 N8 Fe2 137.37(15) . . ?
C15 N8 Fe2 115.68(16) . . ?
C16 N9 C20 121.1(2) . . ?
C16 N9 Fe2 119.49(16) . . ?
C20 N9 Fe2 119.44(16) . . ?
N11 N10 C21 106.46(18) . . ?
N11 N10 Fe2 137.48(15) . . ?
C21 N10 Fe2 115.97(15) . . ?
N10 N11 C23 110.5(2) . . ?
N10 N11 H11N 120(2) . . ?
C23 N11 H11N 130(2) . . ?
N7 C13 C14 108.2(2) . . ?
N7 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
C13 C14 C15 105.5(2) . . ?
C13 C14 H14 127.3 . . ?
C15 C14 H14 127.3 . . ?
N8 C15 C14 109.2(2) . . ?
N8 C15 C16 114.2(2) . . ?
C14 C15 C16 136.6(2) . . ?
N9 C16 C17 120.7(2) . . ?
N9 C16 C15 110.8(2) . . ?
C17 C16 C15 128.5(2) . . ?
C18 C17 C16 118.4(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N9 C20 C19 120.6(2) . . ?
N9 C20 C21 110.7(2) . . ?
C19 C20 C21 128.8(2) . . ?
N10 C21 C22 109.7(2) . . ?
N10 C21 C20 114.1(2) . . ?
C22 C21 C20 136.2(2) . . ?
C23 C22 C21 105.1(2) . . ?
C23 C22 H22 127.5 . . ?
C21 C22 H22 127.5 . . ?
N11 C23 C22 108.3(2) . . ?
N11 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
O2A C24A O1A 124.3(19) . . ?
O2A C24A C25A 119.6(17) . . ?
O1A C24A C25A 115.8(14) . . ?
C26A C25A C24A 113.0(8) . . ?
C26A C25A H25A 109.0 . . ?
C24A C25A H25A 109.0 . . ?
C26A C25A H25B 109.0 . . ?
C24A C25A H25B 109.0 . . ?
H25A C25A H25B 107.8 . . ?
C27A C26A C25A 110.3(5) . . ?
C27A C26A H26A 109.6 . . ?
C25A C26A H26A 109.6 . . ?
C27A C26A H26B 109.6 . . ?
C25A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C28A C27A C26A 122.6(7) . . ?
C28A C27A H27A 106.7 . . ?
C26A C27A H27A 106.7 . . ?
C28A C27A H27B 106.7 . . ?
C26A C27A H27B 106.7 . . ?
H27A C27A H27B 106.6 . . ?
C29A C28A C27A 107.9(8) . . ?
C29A C28A H28A 110.1 . . ?
C27A C28A H28A 110.1 . . ?
C29A C28A H28B 110.1 . . ?
C27A C28A H28B 110.1 . . ?
H28A C28A H28B 108.4 . . ?
O3A C29A O4A 120.8(12) . . ?
O3A C29A C28A 125.0(12) . . ?
O4A C29A C28A 114.0(8) . . ?
O1B C24B O2B 121.6(17) . . ?
O1B C24B C25B 121.2(15) . . ?
O2B C24B C25B 117.0(17) . . ?
C24B C25B C26B 113.3(9) . . ?
C24B C25B H25C 108.9 . . ?
C26B C25B H25C 108.9 . . ?
C24B C25B H25D 108.9 . . ?
C26B C25B H25D 108.9 . . ?
H25C C25B H25D 107.7 . . ?
C25B C26B C27B 115.1(5) . . ?
C25B C26B H26C 108.5 . . ?
C27B C26B H26C 108.5 . . ?
C25B C26B H26D 108.5 . . ?
C27B C26B H26D 108.5 . . ?
H26C C26B H26D 107.5 . . ?
C28B C27B C26B 102.6(8) . . ?
C28B C27B H27C 111.3 . . ?
C26B C27B H27C 111.3 . . ?
C28B C27B H27D 111.3 . . ?
C26B C27B H27D 111.3 . . ?
H27C C27B H27D 109.2 . . ?
C27B C28B C29B 124.2(13) . . ?
C27B C28B H28C 106.3 . . ?
C29B C28B H28C 106.3 . . ?
C27B C28B H28D 106.3 . . ?
C29B C28B H28D 106.3 . . ?
H28C C28B H28D 106.4 . . ?
O3B C29B O4B 128.5(19) . . ?
O3B C29B C28B 121(2) . . ?
O4B C29B C28B 110.6(16) . . ?
C29B O4B H4N 115(2) . . ?
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 N3 2.002(3) . ?
Fe1 N6 2.006(3) . ?
Fe1 N2 2.058(2) . ?
Fe1 N2 2.058(2) 2_556 ?
Fe1 N5 2.069(2) . ?
Fe1 N5 2.069(2) 2_556 ?
N1 C1 1.336(4) . ?
N1 N2 1.345(3) . ?
N1 H1N 0.885(17) . ?
N2 C3 1.347(3) . ?
N3 C4 1.346(3) 2_556 ?
N3 C4 1.346(3) . ?
N4 C7 1.337(4) . ?
N4 N5 1.347(3) . ?
N4 H4N 0.933(19) . ?
N5 C9 1.353(3) . ?
N6 C10 1.348(3) 2_556 ?
N6 C10 1.348(3) . ?
C1 C2 1.368(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.453(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C5 1.380(4) 2_556 ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.460(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C11 1.383(3) 2_556 ?
C12 H12 0.9300 . ?
Fe2 N9 1.9161(19) . ?
Fe2 N9 1.9161(19) 2_656 ?
Fe2 N10 1.9612(18) 2_656 ?
Fe2 N10 1.9612(18) . ?
Fe2 N8 1.9664(18) 2_656 ?
Fe2 N8 1.9665(18) . ?
N7 N8 1.344(3) . ?
N7 C13 1.351(3) . ?
N7 H7N 0.906(17) . ?
N8 C15 1.351(3) . ?
N9 C16 1.350(3) . ?
N9 C20 1.356(3) . ?
N10 N11 1.348(3) . ?
N10 C21 1.352(3) . ?
N11 C23 1.351(3) . ?
N11 H11N 0.908(18) . ?
C13 C14 1.367(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.457(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.456(3) . ?
C21 C22 1.405(3) . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
O1A C24A 1.25(2) . ?
O2A C24A 1.18(3) . ?
C24A C25A 1.56(2) . ?
C25A C26A 1.531(8) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.523(7) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.514(11) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.513(10) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A O3A 1.278(11) . ?
C29A O4A 1.284(11) . ?
O1B C24B 1.27(2) . ?
O2B C24B 1.36(3) . ?
C24B C25B 1.48(2) . ?
C25B C26B 1.516(8) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B C27B 1.583(8) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B C28B 1.515(14) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.545(14) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B O3B 1.20(2) . ?
C29B O4B 1.30(2) . ?
O4B H4N 1.41(2) . ?
