#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028867.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_7028867
loop_
_publ_author_name
'Bauer, Wolfgang'
'Lochenie, Charles'
'Weber, Birgit'
_publ_section_title
;
 Synthesis and characterization of 1D iron(II) spin crossover coordination
 polymers with hysteresis.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1990
_journal_page_last               1999
_journal_paper_doi               10.1039/c3dt52635f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C28 H26 Fe N4 O6, 0.5(C10 H8 N2), 2(C H4 O) '
_chemical_formula_sum            'C35 H38 Fe N5 O8'
_chemical_formula_weight         712.550
_chemical_name_common            Fe12b(bipy)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Fe_L12b_Bipy_pn011_BauerW
_audit_creation_date             17-Jan-11
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             17-Sep-13
_cell_angle_alpha                102.2687(50)
_cell_angle_beta                 103.4396(41)
_cell_angle_gamma                95.9468(39)
_cell_formula_units_Z            2
_cell_length_a                   11.12280(90)
_cell_length_b                   11.81290(90)
_cell_length_c                   13.31700(90)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      3.134
_cell_volume                     1641.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
Germany, 1995).
;
_computing_publication_material
;
PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0855312
_diffrn_orient_matrix_UB_12      0.0072015
_diffrn_orient_matrix_UB_13      -0.0122332
_diffrn_orient_matrix_UB_21      -0.0321289
_diffrn_orient_matrix_UB_22      0.0305239
_diffrn_orient_matrix_UB_23      -0.0640069
_diffrn_orient_matrix_UB_31      0.0205914
_diffrn_orient_matrix_UB_32      0.0819826
_diffrn_orient_matrix_UB_33      0.0457542
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10103
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.24
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.44184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+4.6270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3892
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52635f.txt
_cod_data_source_block           pn011
_cod_original_cell_volume        1641.283(220)
_cod_database_code               7028867
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26589(6) 0.39659(6) 0.68708(6) 0.0249(2) Uani 1 1 d . . .
O1 O 0.2704(3) 0.5538(3) 0.6639(3) 0.0285(8) Uani 1 1 d . . .
O2 O 0.2176(3) 0.3392(3) 0.5332(3) 0.0279(8) Uani 1 1 d . . .
O3 O 0.2910(5) 0.8634(4) 0.8872(3) 0.0644(14) Uani 1 1 d . . .
O4 O 0.0726(5) -0.0051(4) 0.3623(3) 0.0615(13) Uani 1 1 d . . .
O5 O 0.3867(4) 0.2938(3) 1.1526(3) 0.0484(11) Uani 1 1 d . . .
H5 H 0.3814 0.2288 1.1689 0.073 Uiso 1 1 calc R . .
O6 O 0.3342(5) 0.0707(3) 1.0242(3) 0.0526(12) Uani 1 1 d . . .
H6 H 0.3143 0.0071 0.9773 0.079 Uiso 1 1 calc R . .
N1 N 0.3092(4) 0.4515(3) 0.8379(3) 0.0252(9) Uani 1 1 d . . .
N2 N 0.2570(4) 0.2431(3) 0.7116(3) 0.0245(9) Uani 1 1 d . . .
N3 N 0.0859(4) 0.3950(3) 0.6833(3) 0.0251(9) Uani 1 1 d . . .
N4 N -0.5538(4) 0.4037(4) 0.6862(3) 0.0281(10) Uani 1 1 d . . .
C1 C 0.2790(5) 0.6490(4) 0.7317(4) 0.0305(12) Uani 1 1 d . . .
C2 C 0.2999(5) 0.6594(4) 0.8434(4) 0.0324(12) Uani 1 1 d . . .
C3 C 0.3174(5) 0.5601(5) 0.8894(4) 0.0302(12) Uani 1 1 d . . .
H3 H 0.3368 0.5755 0.9649 0.036 Uiso 1 1 calc R . .
C4 C 0.3201(4) 0.3581(4) 0.8911(4) 0.0265(11) Uani 1 1 d . . .
C5 C 0.3535(5) 0.3724(5) 1.0020(4) 0.0322(12) Uani 1 1 d . . .
H5A H 0.3744 0.4490 1.0480 0.039 Uiso 1 1 calc R . .
C6 C 0.3561(5) 0.2755(5) 1.0443(4) 0.0351(13) Uani 1 1 d . . .
C7 C 0.3274(5) 0.1619(5) 0.9766(4) 0.0357(13) Uani 1 1 d . . .
C8 C 0.2957(5) 0.1473(5) 0.8671(4) 0.0330(12) Uani 1 1 d . . .
H8 H 0.2775 0.0705 0.8215 0.040 Uiso 1 1 calc R . .
C9 C 0.2906(4) 0.2455(4) 0.8231(4) 0.0253(11) Uani 1 1 d . . .
C10 C 0.2163(5) 0.1456(4) 0.6377(4) 0.0282(11) Uani 1 1 d . . .
H10 H 0.2134 0.0749 0.6609 0.034 Uiso 1 1 calc R . .
C11 C 0.1757(5) 0.1344(4) 0.5251(4) 0.0300(12) Uani 1 1 d . . .
C12 C 0.1769(5) 0.2340(5) 0.4791(4) 0.0288(11) Uani 1 1 d . . .
C13 C 0.1322(6) 0.2224(5) 0.3607(4) 0.0403(14) Uani 1 1 d . . .
H13A H 0.1532 0.2984 0.3452 0.060 Uiso 1 1 calc R . .
H13B H 0.0412 0.1975 0.3371 0.060 Uiso 1 1 calc R . .
H13C H 0.1731 0.1640 0.3229 0.060 Uiso 1 1 calc R . .
C14 C 0.2595(6) 0.7520(5) 0.6834(4) 0.0461(15) Uani 1 1 d . . .
H14A H 0.2453 0.7264 0.6061 0.069 Uiso 1 1 calc R . .
H14B H 0.3340 0.8126 0.7130 0.069 Uiso 1 1 calc R . .
H14C H 0.1866 0.7840 0.6999 0.069 Uiso 1 1 calc R . .
C15 C 0.1326(5) 0.0153(5) 0.4577(4) 0.0387(13) Uani 1 1 d . . .
C16 C 0.1582(6) -0.0898(5) 0.5014(5) 0.0457(15) Uani 1 1 d . . .
H16A H 0.1367 -0.1606 0.4428 0.069 Uiso 1 1 calc R . .
H16B H 0.1074 -0.0977 0.5513 0.069 Uiso 1 1 calc R . .
H16C H 0.2471 -0.0796 0.5385 0.069 Uiso 1 1 calc R . .
C17 C 0.3092(6) 0.7725(5) 0.9160(5) 0.0426(14) Uani 1 1 d . . .
C18 C 0.3402(8) 0.7819(5) 1.0346(5) 0.064(2) Uani 1 1 d . . .
H18A H 0.3498 0.8642 1.0729 0.096 Uiso 1 1 calc R . .
H18B H 0.4186 0.7518 1.0565 0.096 Uiso 1 1 calc R . .
H18C H 0.2724 0.7356 1.0512 0.096 Uiso 1 1 calc R . .
C19 C -0.1148(4) 0.4428(4) 0.6057(4) 0.0300(12) Uani 1 1 d . . .
H19 H -0.1637 0.4732 0.5522 0.036 Uiso 1 1 calc R . .
C20 C 0.0091(5) 0.4367(5) 0.6107(4) 0.0311(12) Uani 1 1 d . . .
H20 H 0.0429 0.4639 0.5593 0.037 Uiso 1 1 calc R . .
C21 C 0.0324(5) 0.3553(5) 0.7525(4) 0.0366(13) Uani 1 1 d . . .
H21 H 0.0822 0.3221 0.8033 0.044 Uiso 1 1 calc R . .
C22 C -0.0891(5) 0.3599(5) 0.7541(4) 0.0408(14) Uani 1 1 d . . .
H22 H -0.1203 0.3325 0.8067 0.049 Uiso 1 1 calc R . .
C23 C -0.1681(4) 0.4040(4) 0.6797(4) 0.0274(11) Uani 1 1 d . . .
C24 C -0.3005(4) 0.4076(4) 0.6816(4) 0.0274(11) Uani 1 1 d . . .
C25 C -0.3766(5) 0.4720(5) 0.6287(5) 0.0473(16) Uani 1 1 d . . .
H25 H -0.3444 0.5201 0.5891 0.057 Uiso 1 1 calc R . .
C26 C -0.4998(5) 0.4674(5) 0.6326(5) 0.0447(15) Uani 1 1 d . . .
H26 H -0.5497 0.5128 0.5943 0.054 Uiso 1 1 calc R . .
C27 C -0.4757(5) 0.3494(6) 0.7455(5) 0.0492(16) Uani 1 1 d . . .
H27 H -0.5073 0.3086 0.7905 0.059 Uiso 1 1 calc R . .
C28 C -0.3526(5) 0.3498(6) 0.7445(5) 0.0528(17) Uani 1 1 d . . .
H28 H -0.3023 0.3092 0.7881 0.063 Uiso 1 1 calc R . .
N30 N 0.4222(6) 0.1401(5) 0.2864(5) 0.0672(17) Uani 1 1 d . . .
C30 C 0.4841(8) 0.0298(6) 0.4554(6) 0.070(2) Uani 1 1 d U . .
C31 C 0.4486(7) 0.1974(6) 0.3881(6) 0.0633(19) Uani 1 1 d U . .
H31 H 0.4462 0.2793 0.4038 0.076 Uiso 1 1 calc R . .
C32 C 0.4792(7) 0.1459(6) 0.4727(6) 0.0625(18) Uani 1 1 d U . .
H32 H 0.4970 0.1925 0.5436 0.075 Uiso 1 1 calc R . .
C33 C 0.4667(14) -0.0259(8) 0.3513(7) 0.153(4) Uani 1 1 d U . .
H33 H 0.4773 -0.1058 0.3326 0.184 Uiso 1 1 calc R . .
C34 C 0.4336(16) 0.0336(9) 0.2730(8) 0.173(6) Uani 1 1 d U . .
H34 H 0.4179 -0.0105 0.2014 0.208 Uiso 1 1 calc R . .
O40 O 0.0845(9) -0.1264(6) 0.1672(5) 0.144(3) Uani 1 1 d . . .
H40 H 0.0843 -0.0968 0.2303 0.216 Uiso 1 1 calc R . .
C40 C 0.0577(11) -0.0477(5) 0.1076(4) 0.134(5) Uani 1 1 d . . .
H40A H -0.0288 -0.0343 0.1025 0.201 Uiso 1 1 calc R . .
H40B H 0.0674 -0.0786 0.0361 0.201 Uiso 1 1 calc R . .
H40C H 0.1150 0.0265 0.1412 0.201 Uiso 1 1 calc R . .
O50A O 0.0012(6) -0.3417(5) -0.0069(4) 0.099(7) Uani 0.501(14) 1 d PR A 1
H50A H 0.0319 -0.2839 0.0453 0.149 Uiso 0.501(14) 1 calc PR A 1
C50A C 0.0922(7) -0.4394(6) -0.0044(4) 0.057(5) Uani 0.501(14) 1 d PR A 1
H50B H 0.1734 -0.4048 0.0463 0.085 Uiso 0.501(14) 1 calc PR A 1
H50C H 0.1044 -0.4671 -0.0756 0.085 Uiso 0.501(14) 1 calc PR A 1
H50D H 0.0543 -0.5055 0.0175 0.085 Uiso 0.501(14) 1 calc PR A 1
O50B O 0.0012(6) -0.3417(5) -0.0069(4) 0.33(3) Uani 0.499(14) 1 d PR A 2
H50E H 0.0236 -0.2782 0.0401 0.500 Uiso 0.499(14) 1 calc PR A 2
C50B C -0.0410(6) -0.3187(5) -0.1052(4) 0.082(6) Uani 0.499(14) 1 d PR A 2
H50F H -0.1205 -0.2888 -0.1092 0.123 Uiso 0.499(14) 1 calc PR A 2
H50G H -0.0536 -0.3911 -0.1610 0.123 Uiso 0.499(14) 1 calc PR A 2
H50H H 0.0210 -0.2599 -0.1152 0.123 Uiso 0.499(14) 1 calc PR 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.012000
0 1 0 0.024000
0 1 -5 0.040000
1 -4 19 0.032000
-8 0 7 0.106000
15 1 -16 0.082000
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_3
N1 Fe1 N2 85.78(17) .
N1 Fe1 O2 178.62(16) .
N2 Fe1 O2 93.76(15) .
N1 Fe1 O1 93.50(16) .
N2 Fe1 O1 178.16(16) .
O2 Fe1 O1 86.93(14) .
N1 Fe1 N3 89.81(16) .
N2 Fe1 N3 90.42(16) .
O2 Fe1 N3 88.89(15) .
O1 Fe1 N3 87.88(15) .
N1 Fe1 N4 91.67(16) 1_655
N2 Fe1 N4 92.10(16) 1_655
O2 Fe1 N4 89.65(15) 1_655
O1 Fe1 N4 89.61(15) 1_655
N3 Fe1 N4 177.16(17) 1_655
C1 O1 Fe1 127.8(3) .
C12 O2 Fe1 127.7(3) .
C6 O5 H5 109.5 .
C7 O6 H6 109.5 .
C3 N1 C4 122.0(4) .
C3 N1 Fe1 125.0(3) .
C4 N1 Fe1 112.7(3) .
C10 N2 C9 122.4(4) .
C10 N2 Fe1 125.0(3) .
C9 N2 Fe1 112.4(3) .
C21 N3 C20 115.1(4) .
C21 N3 Fe1 123.5(3) .
C20 N3 Fe1 121.4(3) .
C26 N4 C27 114.5(5) .
C26 N4 Fe1 123.3(3) 1_455
C27 N4 Fe1 122.0(4) 1_455
O1 C1 C2 124.3(4) .
O1 C1 C14 113.6(5) .
C2 C1 C14 122.1(5) .
C1 C2 C3 122.0(5) .
C1 C2 C17 120.7(5) .
C3 C2 C17 117.2(5) .
N1 C3 C2 126.5(5) .
N1 C3 H3 116.7 .
C2 C3 H3 116.7 .
C9 C4 C5 120.1(4) .
C9 C4 N1 114.5(4) .
C5 C4 N1 125.3(5) .
C6 C5 C4 120.2(5) .
C6 C5 H5A 119.9 .
C4 C5 H5A 119.9 .
O5 C6 C5 118.0(5) .
O5 C6 C7 121.8(5) .
C5 C6 C7 120.2(5) .
O6 C7 C8 123.3(5) .
O6 C7 C6 116.8(5) .
C8 C7 C6 119.9(5) .
C7 C8 C9 120.4(5) .
C7 C8 H8 119.8 .
C9 C8 H8 119.8 .
C4 C9 C8 119.2(4) .
C4 C9 N2 114.6(4) .
C8 C9 N2 126.2(4) .
N2 C10 C11 126.6(5) .
N2 C10 H10 116.7 .
C11 C10 H10 116.7 .
C10 C11 C12 122.5(5) .
C10 C11 C15 116.7(4) .
C12 C11 C15 120.8(5) .
O2 C12 C11 123.7(5) .
O2 C12 C13 113.7(4) .
C11 C12 C13 122.6(5) .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C1 C14 H14A 109.5 .
C1 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C1 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
O4 C15 C11 122.6(5) .
O4 C15 C16 116.5(5) .
C11 C15 C16 120.9(5) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
O3 C17 C2 124.0(5) .
O3 C17 C18 116.7(5) .
C2 C17 C18 119.3(5) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 C23 119.5(4) .
C20 C19 H19 120.2 .
C23 C19 H19 120.2 .
N3 C20 C19 124.7(5) .
N3 C20 H20 117.7 .
C19 C20 H20 117.7 .
N3 C21 C22 123.8(5) .
N3 C21 H21 118.1 .
C22 C21 H21 118.1 .
C21 C22 C23 120.9(5) .
C21 C22 H22 119.5 .
C23 C22 H22 119.5 .
C19 C23 C22 115.9(5) .
C19 C23 C24 123.7(4) .
C22 C23 C24 120.5(4) .
C25 C24 C28 115.2(5) .
C25 C24 C23 124.4(5) .
C28 C24 C23 120.3(5) .
C24 C25 C26 120.4(5) .
C24 C25 H25 119.8 .
C26 C25 H25 119.8 .
N4 C26 C25 124.6(5) .
N4 C26 H26 117.7 .
C25 C26 H26 117.7 .
N4 C27 C28 123.5(5) .
N4 C27 H27 118.2 .
C28 C27 H27 118.2 .
C27 C28 C24 121.3(5) .
C27 C28 H28 119.3 .
C24 C28 H28 119.3 .
C34 N30 C31 113.6(7) .
C32 C30 C33 114.4(7) .
C32 C30 C30 122.2(8) 2_656
C33 C30 C30 123.2(8) 2_656
N30 C31 C32 124.4(7) .
N30 C31 H31 117.8 .
C32 C31 H31 117.8 .
C30 C32 C31 120.5(7) .
C30 C32 H32 119.8 .
C31 C32 H32 119.8 .
C30 C33 C34 120.0(9) .
C30 C33 H33 120.0 .
C34 C33 H33 120.0 .
N30 C34 C33 126.8(9) .
N30 C34 H34 116.6 .
C33 C34 H34 116.6 .
C40 O40 H40 109.5 .
O40 C40 H40A 109.5 .
O40 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O40 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C50A O50A H50A 109.5 .
C50B O50B H50E 109.5 .
O50B C50B H50F 109.5 .
O50B C50B H50G 109.5 .
H50F C50B H50G 109.5 .
O50B C50B H50H 109.5 .
H50F C50B H50H 109.5 .
H50G C50B H50H 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.902(4) .
Fe1 N2 1.905(4) .
Fe1 O2 1.941(3) .
Fe1 O1 1.944(3) .
Fe1 N3 1.989(4) .
Fe1 N4 2.001(4) 1_655
O1 C1 1.263(6) .
O2 C12 1.273(6) .
O3 C17 1.235(6) .
O4 C15 1.249(6) .
O5 C6 1.367(6) .
O5 H5 0.8400 .
O6 C7 1.360(6) .
O6 H6 0.8400 .
N1 C3 1.302(6) .
N1 C4 1.433(6) .
N2 C10 1.305(6) .
N2 C9 1.438(6) .
N3 C21 1.343(6) .
N3 C20 1.346(6) .
N4 C26 1.331(7) .
N4 C27 1.342(7) .
N4 Fe1 2.001(4) 1_455
C1 C2 1.427(7) .
C1 C14 1.504(7) .
C2 C3 1.445(7) .
C2 C17 1.452(8) .
C3 H3 0.9500 .
C4 C9 1.398(7) .
C4 C5 1.405(7) .
C5 C6 1.379(7) .
C5 H5A 0.9500 .
C6 C7 1.407(8) .
C7 C8 1.387(7) .
C8 C9 1.408(7) .
C8 H8 0.9500 .
C10 C11 1.435(7) .
C10 H10 0.9500 .
C11 C12 1.437(7) .
C11 C15 1.462(7) .
C12 C13 1.512(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.505(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.513(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.374(7) .
C19 C23 1.391(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.363(7) .
C21 H21 0.9500 .
C22 C23 1.392(7) .
C22 H22 0.9500 .
C23 C24 1.484(6) .
C24 C25 1.369(7) .
C24 C28 1.375(8) .
C25 C26 1.380(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.372(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
N30 C34 1.256(11) .
N30 C31 1.328(9) .
C30 C32 1.351(9) .
C30 C33 1.361(11) .
C30 C30 1.498(13) 2_656
C31 C32 1.383(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.381(12) .
C33 H33 0.9500 .
C34 H34 0.9500 .
O40 C40 1.358(8) .
O40 H40 0.8400 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O50A C50A 1.6126(17) .
O50A H50A 0.8400 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C50A H50D 0.9800 .
O50B C50B 1.3783 .
O50B H50E 0.8400 .
C50B H50F 0.9800 .
C50B H50G 0.9800 .
C50B H50H 0.9800 .
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
N1 Fe1 O1 C1 -10.0(4) .
O2 Fe1 O1 C1 168.7(4) .
N3 Fe1 O1 C1 79.7(4) .
N4 Fe1 O1 C1 -101.7(4) 1_655
N2 Fe1 O2 C12 9.6(4) .
O1 Fe1 O2 C12 -168.7(4) .
N3 Fe1 O2 C12 -80.8(4) .
N4 Fe1 O2 C12 101.7(4) 1_655
N2 Fe1 N1 C3 -170.8(4) .
O1 Fe1 N1 C3 7.6(4) .
N3 Fe1 N1 C3 -80.3(4) .
N4 Fe1 N1 C3 97.3(4) 1_655
N2 Fe1 N1 C4 3.2(3) .
O1 Fe1 N1 C4 -178.5(3) .
N3 Fe1 N1 C4 93.7(3) .
N4 Fe1 N1 C4 -88.8(3) 1_655
N1 Fe1 N2 C10 172.5(4) .
O2 Fe1 N2 C10 -6.2(4) .
N3 Fe1 N2 C10 82.8(4) .
N4 Fe1 N2 C10 -95.9(4) 1_655
N1 Fe1 N2 C9 -2.5(3) .
O2 Fe1 N2 C9 178.8(3) .
N3 Fe1 N2 C9 -92.3(3) .
N4 Fe1 N2 C9 89.0(3) 1_655
N1 Fe1 N3 C21 -42.7(4) .
N2 Fe1 N3 C21 43.1(4) .
O2 Fe1 N3 C21 136.9(4) .
O1 Fe1 N3 C21 -136.2(4) .
N1 Fe1 N3 C20 136.0(4) .
N2 Fe1 N3 C20 -138.2(4) .
O2 Fe1 N3 C20 -44.4(4) .
O1 Fe1 N3 C20 42.5(4) .
Fe1 O1 C1 C2 6.6(7) .
Fe1 O1 C1 C14 -170.9(3) .
O1 C1 C2 C3 2.1(8) .
C14 C1 C2 C3 179.4(5) .
O1 C1 C2 C17 179.7(5) .
C14 C1 C2 C17 -2.9(8) .
C4 N1 C3 C2 -175.7(5) .
Fe1 N1 C3 C2 -2.3(7) .
C1 C2 C3 N1 -4.4(8) .
C17 C2 C3 N1 177.9(5) .
C3 N1 C4 C9 170.9(4) .
Fe1 N1 C4 C9 -3.3(5) .
C3 N1 C4 C5 -7.3(7) .
Fe1 N1 C4 C5 178.6(4) .
C9 C4 C5 C6 -0.7(7) .
N1 C4 C5 C6 177.4(5) .
C4 C5 C6 O5 -178.7(5) .
C4 C5 C6 C7 1.1(8) .
O5 C6 C7 O6 -1.4(8) .
C5 C6 C7 O6 178.8(5) .
O5 C6 C7 C8 179.4(5) .
C5 C6 C7 C8 -0.4(8) .
O6 C7 C8 C9 -179.9(5) .
C6 C7 C8 C9 -0.8(8) .
C5 C4 C9 C8 -0.5(7) .
N1 C4 C9 C8 -178.8(4) .
C5 C4 C9 N2 179.5(4) .
N1 C4 C9 N2 1.3(6) .
C7 C8 C9 C4 1.3(7) .
C7 C8 C9 N2 -178.8(5) .
C10 N2 C9 C4 -173.9(4) .
Fe1 N2 C9 C4 1.4(5) .
C10 N2 C9 C8 6.1(7) .
Fe1 N2 C9 C8 -178.6(4) .
C9 N2 C10 C11 177.2(4) .
Fe1 N2 C10 C11 2.6(7) .
N2 C10 C11 C12 0.9(8) .
N2 C10 C11 C15 -179.4(5) .
Fe1 O2 C12 C11 -8.9(7) .
Fe1 O2 C12 C13 172.4(3) .
C10 C11 C12 O2 2.4(8) .
C15 C11 C12 O2 -177.3(5) .
C10 C11 C12 C13 -179.0(5) .
C15 C11 C12 C13 1.3(8) .
C10 C11 C15 O4 165.5(5) .
C12 C11 C15 O4 -14.7(8) .
C10 C11 C15 C16 -13.9(8) .
C12 C11 C15 C16 165.8(5) .
C1 C2 C17 O3 5.5(9) .
C3 C2 C17 O3 -176.7(6) .
C1 C2 C17 C18 -175.9(6) .
C3 C2 C17 C18 1.9(8) .
C21 N3 C20 C19 1.5(8) .
Fe1 N3 C20 C19 -177.3(4) .
C23 C19 C20 N3 0.1(8) .
C20 N3 C21 C22 -2.5(8) .
Fe1 N3 C21 C22 176.3(4) .
N3 C21 C22 C23 2.0(9) .
C20 C19 C23 C22 -0.7(8) .
C20 C19 C23 C24 179.5(5) .
C21 C22 C23 C19 -0.3(8) .
C21 C22 C23 C24 179.5(5) .
C19 C23 C24 C25 -15.5(8) .
C22 C23 C24 C25 164.7(6) .
C19 C23 C24 C28 168.7(6) .
C22 C23 C24 C28 -11.1(8) .
C28 C24 C25 C26 -5.9(9) .
C23 C24 C25 C26 178.1(5) .
C27 N4 C26 C25 5.3(9) .
Fe1 N4 C26 C25 -178.6(5) 1_455
C24 C25 C26 N4 0.5(10) .
C26 N4 C27 C28 -5.7(9) .
Fe1 N4 C27 C28 178.1(5) 1_455
N4 C27 C28 C24 0.3(11) .
C25 C24 C28 C27 5.5(9) .
C23 C24 C28 C27 -178.3(6) .
C34 N30 C31 C32 -3.3(14) .
C33 C30 C32 C31 5.0(13) .
C30 C30 C32 C31 -179.5(9) 2_656
N30 C31 C32 C30 0.0(13) .
C32 C30 C33 C34 -6.6(19) .
C30 C30 C33 C34 178.0(13) 2_656
C31 N30 C34 C33 2(2) .
C30 C33 C34 N30 4(3) .
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0
