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#$Date: 2023-03-01 11:02:49 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281198 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712462.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_7712462
loop_
_publ_author_name
'Kitase, Kosuke'
'Akahoshi, Daisuke'
'Kitazawa, Takafumi'
_publ_section_title
;
 Guest-triggered "Soma-Iwamoto-type" penetration complex
 {Fe(4-methoxypyrimidine)₂[M(CN)₂]₂}·Guest
 (M = Ag, Au).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2571
_journal_page_last               2579
_journal_paper_doi               10.1039/d2dt03716e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C31 H28 Au4 Fe2 N17 O5'
_chemical_formula_weight         1618.27
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.172(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.654(7)
_cell_length_b                   10.772(3)
_cell_length_c                   13.756(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.50
_cell_volume                     4245.9(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13759
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.203
_diffrn_reflns_theta_min         1.421
_exptl_absorpt_coefficient_mu    14.493
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         6.074
_refine_diff_density_min         -4.791
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0467
_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)+(0.0832P)²+75.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             5162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03716e2.cif
_cod_data_source_block           test_1_a_CCDC5
_cod_original_cell_volume        4246.1(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712462
_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. 
;
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.180
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
Au1 Au 0.61126(2) 0.33135(4) 0.25373(4) 0.01554(13) Uani 1 1 d . . . . .
Au2 Au 0.36924(2) 0.61630(4) 0.22883(3) 0.01300(12) Uani 1 1 d . . . . .
C1 C 0.6621(4) 0.2840(11) 0.3438(9) 0.012(2) Uani 1 1 d . . . . .
C2 C 0.5620(5) 0.3854(14) 0.1618(10) 0.021(3) Uani 1 1 d . . . . .
C3 C 0.3200(4) 0.6591(11) 0.3247(9) 0.011(2) Uani 1 1 d . . . . .
C4 C 0.4199(4) 0.5764(13) 0.1351(9) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.7110(5) -0.0175(13) 0.4765(9) 0.019(3) Uani 1 1 d . . . . .
H5 H 0.706241 0.014949 0.413049 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7360(4) 0.0124(13) 0.6301(10) 0.018(2) Uani 1 1 d . . . . .
H6 H 0.748780 0.064753 0.678945 0.022 Uiso 1 1 calc R U . . .
C7 C 0.7252(5) -0.1081(13) 0.6541(11) 0.021(3) Uani 1 1 d . . . . .
H7 H 0.730441 -0.140645 0.717403 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7058(4) -0.1807(11) 0.5779(10) 0.015(2) Uani 1 1 d . . . . .
C9 C 0.6712(6) -0.3679(13) 0.5224(13) 0.027(3) Uani 1 1 d . . . . .
H9A H 0.639081 -0.337410 0.516647 0.040 Uiso 1 1 calc R U . . .
H9B H 0.670778 -0.456251 0.539511 0.040 Uiso 1 1 calc R U . . .
H9C H 0.687294 -0.356914 0.460247 0.040 Uiso 1 1 calc R U . . .
C10A C 0.5045(9) 0.774(2) 0.0010(19) 0.013(3) Uani 0.504(10) 1 d . . P A 1
H10A H 0.472503 0.763606 -0.015115 0.015 Uiso 0.504(10) 1 calc R U P A 1
C11A C 0.5764(8) 0.682(2) 0.0281(18) 0.014(3) Uani 0.504(10) 1 d . . P A 1
H11A H 0.595987 0.610762 0.029732 0.017 Uiso 0.504(10) 1 calc R U P A 1
C12A C 0.5974(9) 0.797(2) 0.0297(19) 0.016(4) Uani 0.504(10) 1 d . . P A 1
H12A H 0.629888 0.807670 0.040745 0.019 Uiso 0.504(10) 1 calc R U P A 1
C13A C 0.5676(9) 0.897(3) 0.014(2) 0.016(3) Uani 0.504(10) 1 d . . P A 1
C14A C 0.5579(10) 1.116(2) -0.011(3) 0.022(7) Uani 0.504(10) 1 d . . P A 1
H14A H 0.576779 1.191255 -0.018551 0.034 Uiso 0.504(10) 1 calc R U P A 1
H14B H 0.536208 1.127582 0.043694 0.034 Uiso 0.504(10) 1 calc R U P A 1
H14C H 0.540123 1.100595 -0.070392 0.034 Uiso 0.504(10) 1 calc R U P A 1
N8A N 0.5219(8) 0.8885(18) 0.000(2) 0.021(3) Uani 0.504(10) 1 d . . P A 1
O2A O 0.5879(6) 1.0119(17) 0.0092(16) 0.019(4) Uani 0.504(10) 1 d . . P A 1
C51A C 0.500000 0.793(3) 0.250000 0.024(8) Uani 0.463(16) 2 d S T P B 1
H51A H 0.499999 0.705115 0.250001 0.028 Uiso 0.463(16) 2 calc R U P B 1
C52A C 0.5399(8) 0.970(2) 0.257(2) 0.016(3) Uani 0.463(16) 1 d . . P B 1
C53A C 0.500000 1.040(3) 0.250000 0.021(8) Uani 0.463(16) 2 d S T P B 1
H53A H 0.500000 1.128067 0.250001 0.025 Uiso 0.463(16) 2 calc R U P B 1
C54A C 0.6230(12) 0.961(2) 0.269(2) 0.021(6) Uani 0.463(16) 1 d . . P B 1
H54A H 0.627297 0.923965 0.333809 0.031 Uiso 0.463(16) 1 calc R U P B 1
H54B H 0.649702 1.014054 0.254081 0.031 Uiso 0.463(16) 1 calc R U P B 1
H54C H 0.620517 0.894751 0.220579 0.031 Uiso 0.463(16) 1 calc R U P B 1
N9A N 0.5417(7) 0.8449(18) 0.260(2) 0.021(3) Uani 0.463(16) 1 d . . P B 1
O3A O 0.5812(6) 1.0334(17) 0.2684(16) 0.015(4) Uani 0.463(16) 1 d . . P B 1
C10B C 0.5340(8) 0.693(2) 0.1274(19) 0.013(3) Uani 0.496(10) 1 d . . P A 2
H10B H 0.519913 0.636351 0.171597 0.015 Uiso 0.496(10) 1 calc R U P A 2
C11B C 0.5526(8) 0.738(2) -0.0303(17) 0.014(3) Uani 0.496(10) 1 d . . P A 2
H11B H 0.552929 0.720999 -0.097976 0.017 Uiso 0.496(10) 1 calc R U P A 2
C12B C 0.5756(10) 0.841(3) 0.001(2) 0.016(4) Uani 0.496(10) 1 d . . P A 2
H12B H 0.590810 0.893254 -0.044792 0.019 Uiso 0.496(10) 1 calc R U P A 2
C13B C 0.5768(9) 0.869(2) 0.101(2) 0.016(3) Uani 0.496(10) 1 d . . P A 2
C14B C 0.6030(19) 0.994(4) 0.231(4) 0.052(12) Uani 0.496(10) 1 d . . P A 2
H14D H 0.571358 0.999340 0.257825 0.079 Uiso 0.496(10) 1 calc R U P A 2
H14E H 0.619354 1.072592 0.242356 0.079 Uiso 0.496(10) 1 calc R U P A 2
H14F H 0.619969 0.926508 0.263466 0.079 Uiso 0.496(10) 1 calc R U P A 2
N8B N 0.5558(8) 0.7949(19) 0.165(2) 0.021(3) Uani 0.496(10) 1 d . . P A 2
O2B O 0.6005(9) 0.971(2) 0.133(2) 0.038(6) Uani 0.496(10) 1 d . . P A 2
Fe1 Fe 0.750000 0.250000 0.500000 0.0094(4) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.000000 0.0080(4) Uani 1 2 d S . P A .
N1 N 0.6926(3) 0.2631(10) 0.3994(8) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.5357(4) 0.4263(11) 0.1054(9) 0.021(2) Uani 1 1 d . . . . .
N3 N 0.2934(4) 0.6834(10) 0.3821(8) 0.015(2) Uani 1 1 d . . . . .
N4 N 0.4499(3) 0.5460(9) 0.0860(7) 0.0117(18) Uani 1 1 d . . . . .
N5 N 0.7293(4) 0.0595(10) 0.5406(8) 0.0131(19) Uani 1 1 d . U . . .
N6 N 0.6983(4) -0.1357(11) 0.4901(9) 0.019(2) Uani 1 1 d . . . . .
N7 N 0.5307(4) 0.6644(9) 0.0243(12) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.6956(3) -0.2984(9) 0.5980(8) 0.020(2) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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 Au1 C2 177.4(5) . . ?
C1 Au1 Au2 94.2(3) . 2_655 ?
C2 Au1 Au2 83.5(4) . 2_655 ?
C3 Au2 C4 178.3(5) . . ?
C3 Au2 Au1 107.7(3) . 2_655 ?
C4 Au2 Au1 73.0(4) . 2_655 ?
N1 C1 Au1 176.0(10) . . ?
N2 C2 Au1 173.8(12) . . ?
N3 C3 Au2 177.2(11) . . ?
N4 C4 Au2 174.6(12) . . ?
N5 C5 N6 127.8(12) . . ?
N5 C5 H5 116.1 . . ?
N6 C5 H5 116.1 . . ?
N5 C6 C7 123.0(13) . . ?
N5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 115.5(13) . . ?
C6 C7 H7 122.3 . . ?
C8 C7 H7 122.3 . . ?
N6 C8 O1 120.3(13) . . ?
N6 C8 C7 122.4(12) . . ?
O1 C8 C7 117.2(13) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8A C10A N7 125(2) . . ?
N8A C10A H10A 117.7 . . ?
N7 C10A H10A 117.7 . . ?
N7 C11A C12A 124(2) . . ?
N7 C11A H11A 118.0 . . ?
C12A C11A H11A 118.0 . . ?
C11A C12A C13A 115(2) . . ?
C11A C12A H12A 122.4 . . ?
C13A C12A H12A 122.4 . . ?
N8A C13A O2A 118(2) . . ?
N8A C13A C12A 125(3) . . ?
O2A C13A C12A 116(2) . . ?
O2A C14A H14A 109.5 . . ?
O2A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
O2A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A N8A C10A 115(2) . . ?
C13A O2A C14A 117.4(19) . . ?
N9A C51A N9A 130(3) 2_655 . ?
N9A C51A H51A 114.8 2_655 . ?
N9A C51A H51A 114.8 . . ?
N9A C52A C53A 125(2) . . ?
N9A C52A O3A 117(2) . . ?
C53A C52A O3A 117(2) . . ?
C52A C53A C52A 114(3) . 2_655 ?
C52A C53A H53A 123.2 . . ?
C52A C53A H53A 123.2 2_655 . ?
O3A C54A H54A 109.5 . . ?
O3A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
O3A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51A N9A C52A 112(2) . . ?
C52A O3A C54A 117(2) . . ?
N8B C10B N7 125(2) . . ?
N8B C10B H10B 117.7 . . ?
N7 C10B H10B 117.7 . . ?
N7 C11B C12B 125(2) . . ?
N7 C11B H11B 117.6 . . ?
C12B C11B H11B 117.6 . . ?
C11B C12B C13B 120(2) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
N8B C13B O2B 120(3) . . ?
N8B C13B C12B 120(2) . . ?
O2B C13B C12B 120(2) . . ?
O2B C14B H14D 109.5 . . ?
O2B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
O2B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B N8B C10B 116(3) . . ?
C13B O2B C14B 119(3) . . ?
N1 Fe1 N1 180.0 . 7_656 ?
N1 Fe1 N3 91.2(4) . 5_666 ?
N1 Fe1 N3 88.8(4) 7_656 5_666 ?
N1 Fe1 N3 88.8(4) . 3_545 ?
N1 Fe1 N3 91.2(4) 7_656 3_545 ?
N3 Fe1 N3 180.0(4) 5_666 3_545 ?
N1 Fe1 N5 88.9(4) . 7_656 ?
N1 Fe1 N5 91.1(4) 7_656 7_656 ?
N3 Fe1 N5 92.1(4) 5_666 7_656 ?
N3 Fe1 N5 87.9(4) 3_545 7_656 ?
N1 Fe1 N5 91.1(4) . . ?
N1 Fe1 N5 88.9(4) 7_656 . ?
N3 Fe1 N5 87.9(4) 5_666 . ?
N3 Fe1 N5 92.1(4) 3_545 . ?
N5 Fe1 N5 180.0 7_656 . ?
N4 Fe2 N4 180.0 . 5_665 ?
N4 Fe2 N2 87.8(4) . 5_665 ?
N4 Fe2 N2 92.2(4) 5_665 5_665 ?
N4 Fe2 N2 92.2(4) . . ?
N4 Fe2 N2 87.8(4) 5_665 . ?
N2 Fe2 N2 180.0 5_665 . ?
N4 Fe2 N7 89.9(5) . . ?
N4 Fe2 N7 90.1(5) 5_665 . ?
N2 Fe2 N7 89.6(6) 5_665 . ?
N2 Fe2 N7 90.4(6) . . ?
N4 Fe2 N7 90.1(5) . 5_665 ?
N4 Fe2 N7 89.9(5) 5_665 5_665 ?
N2 Fe2 N7 90.4(6) 5_665 5_665 ?
N2 Fe2 N7 89.6(6) . 5_665 ?
N7 Fe2 N7 180.0 . 5_665 ?
C1 N1 Fe1 172.7(10) . . ?
C2 N2 Fe2 171.4(10) . . ?
C3 N3 Fe1 171.4(10) . 3_455 ?
C4 N4 Fe2 177.8(11) . . ?
C5 N5 C6 115.4(11) . . ?
C5 N5 Fe1 121.5(9) . . ?
C6 N5 Fe1 123.1(9) . . ?
C8 N6 C5 115.7(12) . . ?
C11A N7 C10A 114.2(17) . . ?
C11B N7 C10B 114.7(17) . . ?
C11B N7 Fe2 132.6(15) . . ?
C11A N7 Fe2 124.4(13) . . ?
C10A N7 Fe2 117.3(12) . . ?
C10B N7 Fe2 112.0(12) . . ?
C8 O1 C9 116.5(11) . . ?
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
Au1 C1 1.977(12) . ?
Au1 C2 1.979(14) . ?
Au1 Au2 3.1291(9) 2_655 ?
Au2 C3 1.988(11) . ?
Au2 C4 1.991(12) . ?
C1 N1 1.181(17) . ?
C2 N2 1.167(18) . ?
C3 N3 1.131(17) . ?
C4 N4 1.143(16) . ?
C5 N5 1.318(17) . ?
C5 N6 1.338(18) . ?
C5 H5 0.9500 . ?
C6 N5 1.344(17) . ?
C6 C7 1.375(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.42(2) . ?
C7 H7 0.9500 . ?
C8 N6 1.318(18) . ?
C8 O1 1.331(15) . ?
C9 O1 1.46(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A N8A 1.33(3) . ?
C10A N7 1.43(3) . ?
C10A H10A 0.9500 . ?
C11A N7 1.32(3) . ?
C11A C12A 1.38(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.39(4) . ?
C12A H12A 0.9500 . ?
C13A N8A 1.32(3) . ?
C13A O2A 1.37(3) . ?
C14A O2A 1.44(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C51A N9A 1.32(3) 2_655 ?
C51A N9A 1.32(3) . ?
C51A H51A 0.9500 . ?
C52A N9A 1.35(3) . ?
C52A C53A 1.37(3) . ?
C52A O3A 1.37(3) . ?
C53A H53A 0.9500 . ?
C54A O3A 1.43(4) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C10B N8B 1.37(3) . ?
C10B N7 1.45(3) . ?
C10B H10B 0.9500 . ?
C11B N7 1.26(3) . ?
C11B C12B 1.35(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.42(4) . ?
C12B H12B 0.9500 . ?
C13B N8B 1.34(3) . ?
C13B O2B 1.36(3) . ?
C14B O2B 1.38(6) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
Fe1 N1 2.150(11) . ?
Fe1 N1 2.151(11) 7_656 ?
Fe1 N3 2.168(11) 5_666 ?
Fe1 N3 2.168(11) 3_545 ?
Fe1 N5 2.208(10) 7_656 ?
Fe1 N5 2.208(10) . ?
Fe2 N4 1.928(9) . ?
Fe2 N4 1.928(9) 5_665 ?
Fe2 N2 1.941(12) 5_665 ?
Fe2 N2 1.941(12) . ?
Fe2 N7 2.006(10) . ?
Fe2 N7 2.006(10) 5_665 ?
