#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:21:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046228.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_7046228
loop_
_publ_author_name
'Giménez-López, Maria Del Carmen'
'Clemente-León, Miguel'
'Giménez-Saiz, Carlos'
_publ_section_title
;
 Unravelling the spin-state of solvated [Fe(bpp)₂]²⁺
 spin-crossover complexes: structure-function relationship.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10453
_journal_page_last               10462
_journal_paper_doi               10.1039/c8dt01269e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C78 H80 Cr2 Fe3 N42 O13'
_chemical_formula_weight         2085.39
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.9946(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4284(3)
_cell_length_b                   24.2368(5)
_cell_length_c                   23.7068(4)
_cell_measurement_reflns_used    10993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     9885.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  SHELXL-2016/4
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.840
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             4288
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0530
_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)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6211
_reflns_number_total             11307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01269e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7046227--7046228.cif.'
_cod_database_code               7046228
_shelx_shelxl_version_number     2016/4
_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+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
FE1 Fe 1.000000 0.19361(3) 0.250000 0.03130(18) Uani 1 2 d S T P
FE2 Fe 0.99580(3) 0.23785(2) 0.57613(2) 0.03085(15) Uani 1 1 d . . .
CR1 Cr 0.71124(3) -0.03969(2) 0.15384(3) 0.03864(18) Uani 1 1 d . . .
C1 C 0.6869(2) 0.00263(17) 0.0727(2) 0.0498(10) Uani 1 1 d . . .
C2 C 0.6145(3) -0.00850(18) 0.16834(19) 0.0517(11) Uani 1 1 d . . .
C3 C 0.7740(2) 0.02832(18) 0.19678(19) 0.0514(10) Uani 1 1 d . . .
C4 C 0.7439(2) -0.07668(17) 0.23797(18) 0.0455(10) Uani 1 1 d . . .
C5 C 0.8058(2) -0.07374(16) 0.13710(17) 0.0440(9) Uani 1 1 d . . .
C6 C 0.6476(2) -0.10983(17) 0.11545(17) 0.0441(9) Uani 1 1 d . . .
C7 C 1.0995(2) 0.2380(2) 0.76315(17) 0.0560(12) Uani 1 1 d . . .
H7 H 1.119635 0.253294 0.801655 0.067 Uiso 1 1 calc R U .
C8 C 1.0998(2) 0.1836(2) 0.74961(16) 0.0526(11) Uani 1 1 d . . .
H8 H 1.118890 0.154424 0.776366 0.063 Uiso 1 1 calc R U .
C9 C 1.0648(2) 0.18086(16) 0.68617(15) 0.0382(9) Uani 1 1 d . . .
C10 C 1.0462(2) 0.13784(16) 0.64040(16) 0.0406(9) Uani 1 1 d . . .
C11 C 1.0581(2) 0.08165(17) 0.64808(19) 0.0490(10) Uani 1 1 d . . .
H11 H 1.081855 0.066606 0.686399 0.059 Uiso 1 1 calc R U .
C12 C 1.0342(3) 0.04893(18) 0.5983(2) 0.0620(12) Uani 1 1 d . . .
H12 H 1.042377 0.011052 0.602553 0.074 Uiso 1 1 calc R U .
C13 C 0.9977(3) 0.07127(18) 0.54087(19) 0.0544(11) Uani 1 1 d . . .
H13 H 0.981370 0.048723 0.506879 0.065 Uiso 1 1 calc R U .
C14 C 0.9864(2) 0.12726(16) 0.53562(17) 0.0407(9) Uani 1 1 d . . .
C15 C 0.9509(2) 0.15980(16) 0.48141(16) 0.0373(8) Uani 1 1 d . . .
C16 C 0.9118(2) 0.14951(18) 0.41975(17) 0.0482(10) Uani 1 1 d . . .
H16 H 0.900900 0.115288 0.400832 0.058 Uiso 1 1 calc R U .
C17 C 0.8930(2) 0.19977(18) 0.39336(16) 0.0474(10) Uani 1 1 d . . .
H17 H 0.867021 0.206502 0.352414 0.057 Uiso 1 1 calc R U .
C18 C 1.2150(2) 0.2837(2) 0.57991(19) 0.0595(12) Uani 1 1 d . . .
H18 H 1.266880 0.279083 0.584469 0.071 Uiso 1 1 calc R U .
C19 C 1.1771(2) 0.3324(2) 0.57100(19) 0.0592(12) Uani 1 1 d . . .
H19 H 1.196630 0.367243 0.568095 0.071 Uiso 1 1 calc R U .
C20 C 1.1021(2) 0.31869(16) 0.56715(16) 0.0412(9) Uani 1 1 d . . .
C21 C 1.0322(2) 0.34937(16) 0.56095(15) 0.0415(9) Uani 1 1 d . . .
C22 C 1.0182(3) 0.40592(18) 0.55218(18) 0.0550(11) Uani 1 1 d . . .
H22 H 1.056200 0.429351 0.548521 0.066 Uiso 1 1 calc R U .
C23 C 0.9474(3) 0.42633(18) 0.54906(19) 0.0620(12) Uani 1 1 d . . .
H23 H 0.937604 0.463978 0.543680 0.074 Uiso 1 1 calc R U .
C24 C 0.8900(3) 0.39107(18) 0.55389(18) 0.0547(11) Uani 1 1 d . . .
H24 H 0.841761 0.404825 0.551160 0.066 Uiso 1 1 calc R U .
C25 C 0.9061(2) 0.33553(16) 0.56276(15) 0.0410(9) Uani 1 1 d . . .
C26 C 0.9353(2) 0.30066(16) 0.24820(16) 0.0397(9) Uani 1 1 d . . .
C27 C 0.7835(2) 0.28773(19) 0.57335(17) 0.0491(10) Uani 1 1 d . . .
H27 H 0.748407 0.316330 0.569577 0.059 Uiso 1 1 calc R U .
C28 C 0.7728(2) 0.23272(19) 0.58256(18) 0.0501(11) Uani 1 1 d . . .
H28 H 0.728825 0.216874 0.586293 0.060 Uiso 1 1 calc R U .
C29 C 0.7699(2) 0.21324(19) 0.23599(17) 0.0491(10) Uani 1 1 d . . .
H29 H 0.719727 0.202288 0.231494 0.059 Uiso 1 1 calc R U .
C30 C 0.7953(2) 0.26640(18) 0.23930(18) 0.0471(10) Uani 1 1 d . . .
H30 H 0.766969 0.298422 0.237995 0.057 Uiso 1 1 calc R U .
C31 C 0.8733(2) 0.26231(15) 0.24506(16) 0.0380(9) Uani 1 1 d . . .
C32 C 0.8570(2) 0.29164(16) 0.57088(15) 0.0368(8) Uani 1 1 d . . .
C33 C 0.9350(3) 0.35739(18) 0.2490(2) 0.0590(12) Uani 1 1 d . . .
H33 H 0.891130 0.376398 0.248863 0.071 Uiso 1 1 calc R U .
C34 C 1.000000 0.3859(3) 0.250000 0.0660(19) Uani 1 2 d S T P
H34 H 0.999999 0.424257 0.249998 0.079 Uiso 1 2 calc R U P
C35 C 1.1025(3) 0.1735(3) 0.43588(19) 0.0678(15) Uani 1 1 d . . .
H35 H 1.125252 0.184213 0.476081 0.081 Uiso 1 1 calc R U .
C36 C 1.0964(3) 0.1205(2) 0.4151(2) 0.0649(14) Uani 1 1 d . . .
H36 H 1.114261 0.088464 0.437333 0.078 Uiso 1 1 calc R U .
C37 C 1.0573(2) 0.12525(18) 0.35310(17) 0.0457(10) Uani 1 1 d . . .
C38 C 1.0308(2) 0.08682(17) 0.30312(18) 0.0458(10) Uani 1 1 d . . .
C39 C 1.0323(3) 0.03023(19) 0.3040(2) 0.0647(13) Uani 1 1 d . . .
H39 H 1.054474 0.011038 0.340067 0.078 Uiso 1 1 calc R U .
C40 C 1.000000 0.0026(3) 0.250000 0.084(3) Uani 1 2 d S T P
H40 H 1.000000 -0.035744 0.250000 0.101 Uiso 1 2 calc R U P
N1 N 0.6801(2) 0.02671(17) 0.02993(17) 0.0670(11) Uani 1 1 d . . .
N2 N 0.5626(2) 0.00806(19) 0.1788(2) 0.0785(13) Uani 1 1 d . . .
N3 N 0.8067(2) 0.06629(18) 0.2225(2) 0.0764(12) Uani 1 1 d . . .
N4 N 0.7597(2) -0.09410(18) 0.28549(18) 0.0673(11) Uani 1 1 d . . .
N5 N 0.8528(2) -0.09345(15) 0.12384(17) 0.0581(10) Uani 1 1 d . . .
N6 N 0.6129(2) -0.14896(16) 0.09613(16) 0.0596(10) Uani 1 1 d . . .
N7 N 1.04329(16) 0.23199(13) 0.66382(12) 0.0366(7) Uani 1 1 d . . .
N8 N 1.01135(16) 0.15981(12) 0.58495(12) 0.0334(7) Uani 1 1 d . . .
N9 N 0.95430(16) 0.21462(13) 0.49159(12) 0.0339(7) Uani 1 1 d . . .
N10 N 1.06528(19) 0.26617(14) 0.71151(13) 0.0421(8) Uani 1 1 d D . .
H10 H 1.059(2) 0.3002(8) 0.7081(17) 0.051 Uiso 1 1 d D U .
N11 N 0.91883(18) 0.23836(13) 0.43727(13) 0.0384(7) Uani 1 1 d D . .
H11A H 0.913(2) 0.2735(8) 0.4381(17) 0.046 Uiso 1 1 d D U .
N12 N 1.09581(17) 0.26420(13) 0.57280(12) 0.0357(7) Uani 1 1 d . . .
N13 N 0.97616(17) 0.31529(12) 0.56582(12) 0.0344(7) Uani 1 1 d . . .
N14 N 0.89031(16) 0.24172(13) 0.57787(12) 0.0351(7) Uani 1 1 d . . .
N15 N 1.16646(19) 0.24318(15) 0.58116(14) 0.0444(8) Uani 1 1 d D . .
H15 H 1.172(2) 0.2093(8) 0.5842(18) 0.053 Uiso 1 1 d D U .
N16 N 0.83868(18) 0.20590(14) 0.58517(13) 0.0405(8) Uani 1 1 d D . .
H16A H 0.848(2) 0.1709(9) 0.5942(16) 0.049 Uiso 1 1 d D U .
N17 N 1.000000 0.27306(17) 0.250000 0.0323(9) Uani 1 2 d S T P
N18 N 0.89322(16) 0.20838(13) 0.24621(12) 0.0344(7) Uani 1 1 d . . .
N19 N 1.04203(17) 0.17836(13) 0.33809(12) 0.0381(7) Uani 1 1 d . . .
N20 N 1.000000 0.11448(17) 0.250000 0.0363(10) Uani 1 2 d S T P
N21 N 1.0703(2) 0.20790(17) 0.38868(14) 0.0512(9) Uani 1 1 d D . .
H21 H 1.065(3) 0.2436(8) 0.389(2) 0.061 Uiso 1 1 d D U .
N22 N 0.82918(18) 0.17943(13) 0.24031(14) 0.0388(7) Uani 1 1 d D . .
H22A H 0.834(2) 0.1444(8) 0.2395(17) 0.047 Uiso 1 1 d D U .
O1 O 1.20889(19) 0.13429(14) 0.59648(13) 0.0705(9) Uani 1 1 d . . .
O2 O 1.0509(2) 0.31978(15) 0.40190(16) 0.0849(11) Uani 1 1 d . . .
O3 O 0.6564(2) 0.09231(17) -0.07774(16) 0.0560(10) Uiso 0.75 1 d . . P
O4 O 1.1006(4) 0.4970(3) 0.3309(3) 0.113(2) Uiso 0.75 1 d . . P
O5 O 1.0716(5) 0.3795(3) 0.7267(4) 0.082(2) Uiso 0.5 1 d . . P
O6 O 1.1725(6) -0.0101(4) 0.4895(5) 0.125(3) Uiso 0.5 1 d . . P
O7 O 0.8099(19) 0.0229(15) 0.4642(15) 0.232(14) Uiso 0.25 1 d . . P
O8 O 0.7137(8) 0.1062(6) 0.3002(6) 0.108(4) Uiso 0.35 1 d . . P
O9 O 1.0304(5) 0.3782(4) 0.7077(4) 0.090(3) Uiso 0.5 1 d . . P
O10 O 0.6977(15) 0.0841(13) 0.3247(11) 0.174(10) Uiso 0.25 1 d . . P
O11 O 1.1089(13) 0.4867(11) 0.3563(10) 0.126(9) Uiso 0.25 1 d . . P
O12 O 0.7985(7) 0.0241(5) 0.3784(5) 0.122(4) Uiso 0.4 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
N20 FE1 N17 180.0 . .
N20 FE1 N18 100.47(9) . .
N17 FE1 N18 79.53(9) . .
N20 FE1 N18 100.47(9) . 2_755
N17 FE1 N18 79.53(9) . 2_755
N18 FE1 N18 159.06(18) . 2_755
N20 FE1 N19 79.27(10) . .
N17 FE1 N19 100.73(10) . .
N18 FE1 N19 95.09(11) . .
N18 FE1 N19 88.79(11) 2_755 .
N20 FE1 N19 79.27(10) . 2_755
N17 FE1 N19 100.73(10) . 2_755
N18 FE1 N19 88.79(11) . 2_755
N18 FE1 N19 95.09(11) 2_755 2_755
N19 FE1 N19 158.54(19) . 2_755
N13 FE2 N8 177.83(12) . .
N13 FE2 N7 101.54(12) . .
N8 FE2 N7 79.57(12) . .
N13 FE2 N9 99.51(12) . .
N8 FE2 N9 79.37(12) . .
N7 FE2 N9 158.94(13) . .
N13 FE2 N14 79.17(13) . .
N8 FE2 N14 98.95(12) . .
N7 FE2 N14 92.90(12) . .
N9 FE2 N14 90.49(11) . .
N13 FE2 N12 79.30(13) . .
N8 FE2 N12 102.61(12) . .
N7 FE2 N12 89.86(12) . .
N9 FE2 N12 94.58(11) . .
N14 FE2 N12 158.41(13) . .
C3 CR1 C2 89.47(17) . .
C3 CR1 C6 176.58(16) . .
C2 CR1 C6 89.26(16) . .
C3 CR1 C4 87.28(16) . .
C2 CR1 C4 88.21(16) . .
C6 CR1 C4 89.51(15) . .
C3 CR1 C1 87.65(16) . .
C2 CR1 C1 93.43(16) . .
C6 CR1 C1 95.59(16) . .
C4 CR1 C1 174.66(16) . .
C3 CR1 C5 92.91(16) . .
C2 CR1 C5 177.61(16) . .
C6 CR1 C5 88.38(16) . .
C4 CR1 C5 92.15(15) . .
C1 CR1 C5 86.42(16) . .
N1 C1 CR1 174.2(4) . .
N2 C2 CR1 177.1(4) . .
N3 C3 CR1 176.4(4) . .
N4 C4 CR1 175.4(4) . .
N5 C5 CR1 174.6(4) . .
N6 C6 CR1 177.8(4) . .
N10 C7 C8 108.5(4) . .
N10 C7 H7 125.7 . .
C8 C7 H7 125.7 . .
C7 C8 C9 105.0(4) . .
C7 C8 H8 127.5 . .
C9 C8 H8 127.5 . .
N7 C9 C8 109.5(4) . .
N7 C9 C10 114.0(3) . .
C8 C9 C10 136.4(4) . .
N8 C10 C11 121.0(4) . .
N8 C10 C9 110.3(3) . .
C11 C10 C9 128.7(3) . .
C12 C11 C10 118.3(4) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C11 C12 C13 121.0(4) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 118.5(4) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N8 C14 C13 120.4(3) . .
N8 C14 C15 110.9(3) . .
C13 C14 C15 128.7(4) . .
N9 C15 C16 109.6(3) . .
N9 C15 C14 113.6(3) . .
C16 C15 C14 136.8(4) . .
C17 C16 C15 105.8(4) . .
C17 C16 H16 127.1 . .
C15 C16 H16 127.1 . .
N11 C17 C16 107.7(3) . .
N11 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
N15 C18 C19 109.5(4) . .
N15 C18 H18 125.2 . .
C19 C18 H18 125.2 . .
C18 C19 C20 104.3(4) . .
C18 C19 H19 127.8 . .
C20 C19 H19 127.8 . .
N12 C20 C19 110.4(4) . .
N12 C20 C21 114.3(3) . .
C19 C20 C21 135.2(4) . .
N13 C21 C22 120.3(4) . .
N13 C21 C20 110.8(3) . .
C22 C21 C20 129.0(4) . .
C23 C22 C21 118.9(4) . .
C23 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C22 C23 C24 120.5(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 118.9(4) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N13 C25 C24 120.6(4) . .
N13 C25 C32 110.7(3) . .
C24 C25 C32 128.7(4) . .
N17 C26 C33 120.1(4) . .
N17 C26 C31 110.6(3) . .
C33 C26 C31 129.3(4) . .
C28 C27 C32 105.7(4) . .
C28 C27 H27 127.1 . .
C32 C27 H27 127.1 . .
N16 C28 C27 107.2(4) . .
N16 C28 H28 126.4 . .
C27 C28 H28 126.4 . .
N22 C29 C30 108.6(4) . .
N22 C29 H29 125.7 . .
C30 C29 H29 125.7 . .
C29 C30 C31 105.0(4) . .
C29 C30 H30 127.5 . .
C31 C30 H30 127.5 . .
N18 C31 C30 109.4(3) . .
N18 C31 C26 114.4(3) . .
C30 C31 C26 136.2(4) . .
N14 C32 C27 110.2(4) . .
N14 C32 C25 113.5(3) . .
C27 C32 C25 136.3(4) . .
C26 C33 C34 119.7(4) . .
C26 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C33 C34 C33 119.7(6) . 2_755
C33 C34 H34 120.1 . .
C33 C34 H34 120.1 2_755 .
N21 C35 C36 109.0(4) . .
N21 C35 H35 125.5 . .
C36 C35 H35 125.5 . .
C35 C36 C37 104.4(4) . .
C35 C36 H36 127.8 . .
C37 C36 H36 127.8 . .
N19 C37 C36 109.9(4) . .
N19 C37 C38 115.1(3) . .
C36 C37 C38 135.0(4) . .
N20 C38 C39 120.4(4) . .
N20 C38 C37 110.3(4) . .
C39 C38 C37 129.2(4) . .
C38 C39 C40 118.2(5) . .
C38 C39 H39 120.9 . .
C40 C39 H39 120.9 . .
C39 C40 C39 121.8(6) 2_755 .
C39 C40 H40 119.1 2_755 .
C39 C40 H40 119.1 . .
N10 N7 C9 106.2(3) . .
N10 N7 FE2 137.5(3) . .
C9 N7 FE2 116.2(2) . .
C10 N8 C14 120.7(3) . .
C10 N8 FE2 119.8(2) . .
C14 N8 FE2 119.5(2) . .
N11 N9 C15 105.9(3) . .
N11 N9 FE2 137.3(3) . .
C15 N9 FE2 116.3(2) . .
N7 N10 C7 110.8(4) . .
N7 N10 H10 123(3) . .
C7 N10 H10 126(3) . .
N9 N11 C17 110.9(3) . .
N9 N11 H11A 115(3) . .
C17 N11 H11A 134(3) . .
C20 N12 N15 106.0(3) . .
C20 N12 FE2 116.0(3) . .
N15 N12 FE2 137.6(3) . .
C25 N13 C21 120.8(3) . .
C25 N13 FE2 119.6(3) . .
C21 N13 FE2 119.5(3) . .
C32 N14 N16 106.5(3) . .
C32 N14 FE2 117.0(2) . .
N16 N14 FE2 136.4(3) . .
C18 N15 N12 109.8(4) . .
C18 N15 H15 132(3) . .
N12 N15 H15 118(3) . .
N14 N16 C28 110.3(3) . .
N14 N16 H16A 125(3) . .
C28 N16 H16A 124(3) . .
C26 N17 C26 120.8(5) . 2_755
C26 N17 FE1 119.6(2) . .
C26 N17 FE1 119.6(2) 2_755 .
N22 N18 C31 106.4(3) . .
N22 N18 FE1 137.7(3) . .
C31 N18 FE1 115.8(2) . .
N21 N19 C37 107.5(3) . .
N21 N19 FE1 136.6(3) . .
C37 N19 FE1 115.1(3) . .
C38 N20 C38 120.9(5) . 2_755
C38 N20 FE1 119.6(2) . .
C38 N20 FE1 119.6(2) 2_755 .
N19 N21 C35 109.2(4) . .
N19 N21 H21 122(3) . .
C35 N21 H21 129(3) . .
N18 N22 C29 110.6(3) . .
N18 N22 H22A 116(3) . .
C29 N22 H22A 133(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
FE1 N20 1.918(4) .
FE1 N17 1.926(4) .
FE1 N18 1.970(3) .
FE1 N18 1.970(3) 2_755
FE1 N19 1.985(3) .
FE1 N19 1.985(3) 2_755
FE2 N13 1.911(3) .
FE2 N8 1.913(3) .
FE2 N7 1.950(3) .
FE2 N9 1.955(3) .
FE2 N14 1.961(3) .
FE2 N12 1.979(3) .
CR1 C3 2.061(4) .
CR1 C2 2.076(5) .
CR1 C6 2.080(4) .
CR1 C4 2.070(4) .
CR1 C1 2.081(4) .
CR1 C5 2.090(4) .
C1 N1 1.138(5) .
C2 N2 1.143(5) .
C3 N3 1.149(5) .
C4 N4 1.139(5) .
C5 N5 1.129(5) .
C6 N6 1.144(5) .
C7 N10 1.345(5) .
C7 C8 1.359(6) .
C7 H7 0.9300 .
C8 C9 1.410(5) .
C8 H8 0.9300 .
C9 N7 1.350(5) .
C9 C10 1.455(5) .
C10 N8 1.349(4) .
C10 C11 1.381(5) .
C11 C12 1.358(6) .
C11 H11 0.9300 .
C12 C13 1.394(6) .
C12 H12 0.9300 .
C13 C14 1.372(5) .
C13 H13 0.9300 .
C14 N8 1.348(4) .
C14 C15 1.449(5) .
C15 N9 1.348(5) .
C15 C16 1.401(5) .
C16 C17 1.357(6) .
C16 H16 0.9300 .
C17 N11 1.353(5) .
C17 H17 0.9300 .
C18 N15 1.336(5) .
C18 C19 1.349(7) .
C18 H18 0.9300 .
C19 C20 1.393(5) .
C19 H19 0.9300 .
C20 N12 1.336(5) .
C20 C21 1.449(5) .
C21 N13 1.359(5) .
C21 C22 1.396(6) .
C22 C23 1.371(6) .
C22 H22 0.9300 .
C23 C24 1.396(6) .
C23 H23 0.9300 .
C24 C25 1.378(6) .
C24 H24 0.9300 .
C25 N13 1.359(5) .
C25 C32 1.453(5) .
C26 N17 1.355(4) .
C26 C33 1.375(6) .
C26 C31 1.454(5) .
C27 C28 1.376(6) .
C27 C32 1.380(5) .
C27 H27 0.9300 .
C28 N16 1.358(5) .
C28 H28 0.9300 .
C29 N22 1.340(5) .
C29 C30 1.364(6) .
C29 H29 0.9300 .
C30 C31 1.397(5) .
C30 H30 0.9300 .
C31 N18 1.355(5) .
C32 N14 1.340(5) .
C33 C34 1.375(5) .
C33 H33 0.9300 .
C34 C33 1.375(5) 2_755
C34 H34 0.9300 .
C35 N21 1.350(6) .
C35 C36 1.367(7) .
C35 H35 0.9300 .
C36 C37 1.390(5) .
C36 H36 0.9300 .
C37 N19 1.338(5) .
C37 C38 1.447(6) .
C38 N20 1.358(4) .
C38 C39 1.372(6) .
C39 C40 1.376(6) .
C39 H39 0.9300 .
C40 C39 1.376(6) 2_755
C40 H40 0.9300 .
N7 N10 1.342(4) .
N9 N11 1.347(4) .
N10 H10 0.833(19) .
N11 H11A 0.860(18) .
N12 N15 1.345(4) .
N14 N16 1.344(4) .
N15 H15 0.828(19) .
N16 H16A 0.877(18) .
N17 C26 1.355(4) 2_755
N18 N22 1.337(4) .
N19 N21 1.332(4) .
N20 C38 1.358(4) 2_755
N21 H21 0.870(19) .
N22 H22A 0.852(18) .
O4 O11 0.62(2) .
O5 O9 0.731(10) .
O6 O7 1.07(3) 5_756
O7 O6 1.07(3) 5_756
O8 O10 0.91(3) .
