#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:54:20 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559851.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_1559851
loop_
_publ_author_name
'Nurdin, Lucie'
'Yang, Yan'
'Neate, Peter G. N.'
'Piers, Warren E.'
'Maron, Laurent'
'Neidig, Michael L.'
'Lin, Jian-Bin'
'Gelfand, Benjamin S.'
_publ_section_title
;
 Activation of ammonia and hydrazine by electron rich Fe(ii) complexes
 supported by a dianionic pentadentate ligand platform through a common
 terminal Fe(iii) amido intermediate.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2231
_journal_page_last               2241
_journal_paper_doi               10.1039/d0sc06466a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C62 H60 B4 Fe2 N20, C3 H3'
_chemical_formula_sum            'C65 H63 B4 Fe2 N20'
_chemical_formula_weight         1279.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                98.128(5)
_cell_angle_beta                 100.359(5)
_cell_angle_gamma                115.218(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5636(9)
_cell_length_b                   13.6840(10)
_cell_length_c                   20.5835(17)
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    173
_cell_measurement_theta_max      69.99
_cell_measurement_theta_min      3.68
_cell_volume                     3053.3(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10913
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.355
_diffrn_reflns_theta_min         2.251
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1073 before and 0.0372 after correction. The Ratio of minimum to maximum transmission is 0.8156. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       plank
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10913
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0546
_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)+(0.0815P)²+0.1435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7603
_reflns_number_total             10913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06466a2.cif
_cod_data_source_block           ln634
_cod_depositor_comments
;Adding full bibliography for 1559850--1559855.cif.

 Adding full bibliography for 1559850--1559855.cif.
;
_cod_database_code               1559851
_shelx_shelxl_version_number     2018/3
_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_max   0.847
_shelx_estimated_absorpt_t_min   0.413
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 N10-H10 \\sim N11-H11
 with sigma of 0.02
 H10-N11 \\sim N10-H11
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C53(H53), C35(H35), C19(H19), C17(H17), C3(H3), C15(H15), C46(H46), C20(H20),
 C1(H1), C48(H48), C26(H26), C4(H4), C50(H50), C32(H32), C55(H55), C54(H54),
 C52(H52), C22(H22), C24(H24), C21(H21), C58(H58), C8(H8), C5(H5), C57(H57),
 C43(H43), C47(H47), C16(H16), C37(H37), C6(H6), C30(H30), C33(H33), C42(H42),
 C34(H34), C61(H61), C51(H51), C23(H23), C2(H2), C27(H27), C36(H36), C60(H60),
 C39(H39), C29(H29), C9(H9), C12(H12), C40(H40), C11(H11A), C1S(H1S), C3S(H3S),
 C2S(H2S)
3.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C13(H13A,H13B,H13C), C31(H31A,H31B,
 H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.44005(4) 0.49152(4) 0.30321(3) 0.01777(14) Uani 1 1 d . . . . .
Fe2 Fe 0.75259(4) 0.47176(4) 0.20894(3) 0.01800(14) Uani 1 1 d . . . . .
N17 N 0.8863(2) 0.6276(2) 0.25564(15) 0.0216(6) Uani 1 1 d . . . . .
N7 N 0.3637(3) 0.3720(2) 0.40524(16) 0.0218(6) Uani 1 1 d . . . . .
N19 N 0.7331(3) 0.5350(2) 0.12828(15) 0.0209(6) Uani 1 1 d . . . . .
N5 N 0.3146(2) 0.5299(2) 0.33372(15) 0.0202(6) Uani 1 1 d . . . . .
N14 N 0.7783(2) 0.4105(2) 0.28936(16) 0.0210(6) Uani 1 1 d . . . . .
N18 N 0.9670(2) 0.6867(2) 0.22173(16) 0.0218(6) Uani 1 1 d . . . . .
N11 N 0.6371(2) 0.5084(2) 0.24180(15) 0.0203(6) Uani 1 1 d D . . . .
N3 N 0.5669(3) 0.6421(2) 0.35123(15) 0.0203(6) Uani 1 1 d . . . . .
N13 N 0.6308(3) 0.2278(2) 0.16487(16) 0.0220(6) Uani 1 1 d . . . . .
N8 N 0.3064(3) 0.3341(2) 0.25886(15) 0.0221(6) Uani 1 1 d . . . . .
N12 N 0.6224(2) 0.3224(2) 0.15811(15) 0.0213(6) Uani 1 1 d . . . . .
N10 N 0.5527(3) 0.4555(2) 0.27002(15) 0.0205(6) Uani 1 1 d D . . . .
N1 N 0.4110(2) 0.5518(2) 0.22206(16) 0.0214(6) Uani 1 1 d . . . . .
N16 N 0.8725(2) 0.4310(2) 0.17905(15) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.5475(3) 0.7318(2) 0.34772(16) 0.0230(6) Uani 1 1 d . . . . .
N20 N 0.8328(3) 0.5934(2) 0.10621(16) 0.0223(6) Uani 1 1 d . . . . .
N6 N 0.4635(2) 0.4335(2) 0.38439(16) 0.0210(6) Uani 1 1 d . . . . .
N9 N 0.2197(2) 0.2780(2) 0.29088(16) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.4141(3) 0.6542(2) 0.22900(16) 0.0233(6) Uani 1 1 d . . . . .
N15 N 0.7663(3) 0.3049(2) 0.28233(16) 0.0241(6) Uani 1 1 d . . . . .
C45 C 0.8670(3) 0.3300(3) 0.18432(18) 0.0211(7) Uani 1 1 d . . . . .
C14 C 0.3101(3) 0.6246(3) 0.32206(18) 0.0226(7) Uani 1 1 d . . . . .
C56 C 1.0663(3) 0.6911(3) 0.11544(19) 0.0214(7) Uani 1 1 d . . . . .
C18 C 0.2213(3) 0.4510(3) 0.35042(18) 0.0219(7) Uani 1 1 d . . . . .
C49 C 0.9658(3) 0.5075(3) 0.16018(18) 0.0199(7) Uani 1 1 d . . . . .
C53 C 0.6394(3) 0.5405(3) 0.08948(19) 0.0253(8) Uani 1 1 d . . . . .
H53 H 0.558238 0.506857 0.093637 0.030 Uiso 1 1 calc R . . . .
C35 C 0.7965(3) 0.4499(3) 0.35516(19) 0.0269(8) Uani 1 1 d . . . . .
H35 H 0.809144 0.522435 0.374707 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5591(3) 0.4367(3) 0.42733(19) 0.0252(8) Uani 1 1 d . . . . .
H19 H 0.640921 0.473819 0.424549 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1138(3) 0.4596(3) 0.3486(2) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.047374 0.403019 0.358999 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3867(3) 0.6722(3) 0.1675(2) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.381700 0.736746 0.158956 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4311(3) 0.8375(3) 0.30808(19) 0.0247(8) Uani 1 1 d . . . . .
C15 C 0.2024(3) 0.6327(3) 0.3196(2) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.197357 0.696371 0.309267 0.032 Uiso 1 1 calc R . . . .
C46 C 0.9596(3) 0.3071(3) 0.1715(2) 0.0277(8) Uani 1 1 d . . . . .
H46 H 0.954658 0.236283 0.173281 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5243(3) 0.3797(3) 0.4761(2) 0.0280(8) Uani 1 1 d . . . . .
H20 H 0.574796 0.370537 0.512451 0.034 Uiso 1 1 calc R . . . .
C1 C 0.3829(3) 0.5098(3) 0.15510(19) 0.0241(8) Uani 1 1 d . . . . .
H1 H 0.374697 0.439083 0.135179 0.029 Uiso 1 1 calc R . . . .
C48 C 1.0609(3) 0.4853(3) 0.1498(2) 0.0264(8) Uani 1 1 d . . . . .
H48 H 1.127574 0.539375 0.138089 0.032 Uiso 1 1 calc R . . . .
C26 C 0.1106(3) 0.3293(3) 0.4555(2) 0.0283(8) Uani 1 1 d . . . . .
H26 H 0.152897 0.408415 0.467069 0.034 Uiso 1 1 calc R . . . .
C25 C 0.1379(3) 0.2711(3) 0.4046(2) 0.0265(8) Uani 1 1 d . . . . .
C4 C 0.6797(3) 0.6826(3) 0.39165(19) 0.0245(8) Uani 1 1 d . . . . .
H4 H 0.718046 0.638309 0.403135 0.029 Uiso 1 1 calc R . . . .
C50 C 0.9003(3) 0.7006(3) 0.3104(2) 0.0272(8) Uani 1 1 d . . . . .
H50 H 0.855489 0.682428 0.343305 0.033 Uiso 1 1 calc R . . . .
C32 C 0.5095(3) 0.2882(3) 0.1183(2) 0.0261(8) Uani 1 1 d . . . . .
H32 H 0.478384 0.336588 0.104748 0.031 Uiso 1 1 calc R . . . .
C55 C 0.7992(3) 0.6338(3) 0.05486(19) 0.0274(8) Uani 1 1 d . . . . .
H55 H 0.852002 0.677650 0.030977 0.033 Uiso 1 1 calc R . . . .
C54 C 0.6763(3) 0.6018(3) 0.0424(2) 0.0302(8) Uani 1 1 d . . . . .
H54 H 0.627682 0.617988 0.009010 0.036 Uiso 1 1 calc R . . . .
C52 C 1.0271(3) 0.7944(3) 0.2562(2) 0.0341(9) Uani 1 1 d . . . . .
H52 H 1.086854 0.852720 0.242787 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2791(3) 0.2649(3) 0.1990(2) 0.0261(8) Uani 1 1 d . . . . .
H22 H 0.325711 0.281038 0.166775 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1392(3) 0.1786(3) 0.2486(2) 0.0279(8) Uani 1 1 d . . . . .
H24 H 0.068981 0.125162 0.257962 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3993(3) 0.3389(3) 0.4598(2) 0.0283(8) Uani 1 1 d . . . . .
H21 H 0.346681 0.294499 0.483567 0.034 Uiso 1 1 calc R . . . .
C58 C 1.2630(3) 0.8357(3) 0.1122(2) 0.0296(8) Uani 1 1 d . . . . .
H58 H 1.334668 0.903209 0.135143 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4908(3) 0.9101(3) 0.2703(2) 0.0296(8) Uani 1 1 d . . . . .
H8 H 0.529226 0.887160 0.240042 0.036 Uiso 1 1 calc R . . . .
C5 C 0.7336(3) 0.7972(3) 0.4146(2) 0.0289(8) Uani 1 1 d . . . . .
H5 H 0.812787 0.845587 0.444006 0.035 Uiso 1 1 calc R . . . .
C38 C 0.7562(3) 0.1239(3) 0.2052(2) 0.0265(8) Uani 1 1 d . . . . .
C57 C 1.1762(3) 0.7876(3) 0.1471(2) 0.0271(8) Uani 1 1 d . . . . .
H57 H 1.192269 0.821320 0.193800 0.033 Uiso 1 1 calc R . . . .
C43 C 0.8173(3) 0.0987(3) 0.2591(2) 0.0309(9) Uani 1 1 d . . . . .
H43 H 0.866187 0.156043 0.299371 0.037 Uiso 1 1 calc R . . . .
C47 C 1.0590(3) 0.3857(3) 0.1563(2) 0.0301(9) Uani 1 1 d . . . . .
H47 H 1.124782 0.371429 0.150331 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1038(3) 0.5499(3) 0.3318(2) 0.0295(8) Uani 1 1 d . . . . .
H16 H 0.029836 0.554600 0.328735 0.035 Uiso 1 1 calc R . . . .
C37 C 0.7742(4) 0.2809(3) 0.3432(2) 0.0309(9) Uani 1 1 d . . . . .
H37 H 0.766755 0.212043 0.351659 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6469(3) 0.8254(3) 0.3854(2) 0.0289(8) Uani 1 1 d . . . . .
H6 H 0.655687 0.898823 0.390860 0.035 Uiso 1 1 calc R . . . .
C30 C 0.0809(4) 0.1558(3) 0.3953(2) 0.0319(9) Uani 1 1 d . . . . .
H30 H 0.100689 0.111983 0.364362 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4451(3) 0.1736(3) 0.0998(2) 0.0312(9) Uani 1 1 d . . . . .
H33 H 0.364048 0.128883 0.071664 0.037 Uiso 1 1 calc R . . . .
C42 C 0.8096(3) -0.0055(3) 0.2563(2) 0.0315(9) Uani 1 1 d . . . . .
H42 H 0.850632 -0.018246 0.295113 0.038 Uiso 1 1 calc R . . . .
C34 C 0.5232(3) 0.1381(3) 0.1307(2) 0.0275(8) Uani 1 1 d . . . . .
H34 H 0.504837 0.062584 0.128476 0.033 Uiso 1 1 calc R . . . .
C59 C 1.2479(3) 0.7881(3) 0.0455(2) 0.0293(8) Uani 1 1 d . . . . .
C61 C 1.0529(3) 0.6461(3) 0.0472(2) 0.0314(9) Uani 1 1 d . . . . .
H61 H 0.979116 0.581483 0.022839 0.038 Uiso 1 1 calc R . . . .
C51 C 0.9886(4) 0.8070(3) 0.3135(2) 0.0352(10) Uani 1 1 d . . . . .
H51 H 1.016177 0.873329 0.347646 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4422(4) 1.0524(3) 0.3189(2) 0.0344(9) Uani 1 1 d . . . . .
C41 C 0.7438(3) -0.0919(3) 0.1986(2) 0.0306(9) Uani 1 1 d . . . . .
C23 C 0.1740(4) 0.1662(3) 0.1899(2) 0.0328(9) Uani 1 1 d . . . . .
H23 H 0.134935 0.104079 0.151513 0.039 Uiso 1 1 calc R . . . .
C2 C 0.3670(3) 0.5822(3) 0.1183(2) 0.0274(8) Uani 1 1 d . . . . .
H2 H 0.347155 0.572159 0.070251 0.033 Uiso 1 1 calc R . . . .
C27 C 0.0252(3) 0.2772(3) 0.4896(2) 0.0340(9) Uani 1 1 d . . . . .
H27 H 0.009515 0.320674 0.523133 0.041 Uiso 1 1 calc R . . . .
C36 C 0.7949(4) 0.3722(3) 0.3920(2) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.805479 0.379972 0.439601 0.041 Uiso 1 1 calc R . . . .
C60 C 1.1411(4) 0.6906(3) 0.0135(2) 0.0330(9) Uani 1 1 d . . . . .
H60 H 1.128603 0.654078 -0.032069 0.040 Uiso 1 1 calc R . . . .
C39 C 0.6998(4) 0.0387(3) 0.1451(2) 0.0339(9) Uani 1 1 d . . . . .
H39 H 0.664948 0.053111 0.104921 0.041 Uiso 1 1 calc R . . . .
C29 C -0.0043(4) 0.1026(3) 0.4301(2) 0.0374(10) Uani 1 1 d . . . . .
H29 H -0.040184 0.023817 0.422707 0.045 Uiso 1 1 calc R . . . .
C9 C 0.4964(4) 1.0147(3) 0.2752(2) 0.0332(9) Uani 1 1 d . . . . .
H9 H 0.537990 1.060973 0.248308 0.040 Uiso 1 1 calc R . . . .
C28 C -0.0377(4) 0.1618(3) 0.4751(2) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.3863(4) 0.8815(3) 0.3554(2) 0.0386(10) Uani 1 1 d . . . . .
H12 H 0.351021 0.838480 0.385386 0.046 Uiso 1 1 calc R . . . .
C40 C 0.6931(4) -0.0661(3) 0.1419(2) 0.0366(10) Uani 1 1 d . . . . .
H40 H 0.652900 -0.121367 0.100032 0.044 Uiso 1 1 calc R . . . .
C44 C 0.7260(4) -0.2087(3) 0.1976(3) 0.0416(11) Uani 1 1 d . . . . .
H44A H 0.783703 -0.221783 0.175911 0.062 Uiso 1 1 calc GR . . . .
H44B H 0.642303 -0.262710 0.171766 0.062 Uiso 1 1 calc GR . . . .
H44C H 0.740520 -0.217165 0.244339 0.062 Uiso 1 1 calc GR . . . .
C62 C 1.3456(4) 0.8355(4) 0.0091(2) 0.0439(11) Uani 1 1 d . . . . .
H62A H 1.367934 0.914168 0.011828 0.066 Uiso 1 1 calc GR . . . .
H62B H 1.314497 0.794119 -0.038843 0.066 Uiso 1 1 calc GR . . . .
H62C H 1.417646 0.828897 0.030516 0.066 Uiso 1 1 calc GR . . . .
B2 B 0.2315(4) 0.3408(3) 0.3636(2) 0.0237(9) Uani 1 1 d . . . . .
C11 C 0.3913(4) 0.9859(3) 0.3603(3) 0.0446(12) Uani 1 1 d . . . . .
H11A H 0.358682 1.011728 0.393065 0.054 Uiso 1 1 calc R . . . .
B1 B 0.4241(4) 0.7157(3) 0.3028(2) 0.0231(9) Uani 1 1 d . . . . .
B3 B 0.7562(4) 0.2439(3) 0.2088(2) 0.0261(9) Uani 1 1 d . . . . .
C13 C 0.4427(5) 1.1634(3) 0.3205(3) 0.0519(13) Uani 1 1 d . . . . .
H13A H 0.526415 1.221427 0.327358 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.410522 1.181505 0.357872 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.391363 1.159192 0.277164 0.078 Uiso 1 1 calc GR . . . .
B4 B 0.9629(4) 0.6229(3) 0.1510(2) 0.0232(9) Uani 1 1 d . . . . .
C31 C -0.1402(4) 0.1043(4) 0.5067(3) 0.0541(13) Uani 1 1 d . . . . .
H31A H -0.131187 0.155670 0.548112 0.081 Uiso 1 1 calc GR . . . .
H31B H -0.136987 0.038417 0.518371 0.081 Uiso 1 1 calc GR . . . .
H31C H -0.218744 0.081571 0.474265 0.081 Uiso 1 1 calc GR . . . .
C1S C -0.0876(4) 0.0229(4) 0.0201(3) 0.0548(14) Uani 1 1 d . . . . .
H1S H -0.148016 0.038538 0.034024 0.066 Uiso 1 1 calc R . . . .
C3S C 0.0211(5) -0.0841(4) 0.0193(3) 0.0540(14) Uani 1 1 d . . . . .
H3S H 0.035462 -0.142067 0.032671 0.065 Uiso 1 1 calc R . . . .
C2S C -0.0664(5) -0.0610(4) 0.0391(3) 0.0578(14) Uani 1 1 d . . . . .
H2S H -0.112463 -0.103354 0.066205 0.069 Uiso 1 1 calc R . . . .
H10 H 0.546(5) 0.394(4) 0.272(3) 0.087 Uiso 1 1 d DR . . . .
H11 H 0.638(5) 0.565(4) 0.234(3) 0.087 Uiso 1 1 d DR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 N5 89.12(11) . . ?
N3 Fe1 N8 176.55(13) . . ?
N3 Fe1 N1 87.92(12) . . ?
N3 Fe1 N6 92.10(12) . . ?
N8 Fe1 N5 89.13(11) . . ?
N10 Fe1 N5 176.92(13) . . ?
N10 Fe1 N3 92.03(12) . . ?
N10 Fe1 N8 89.87(12) . . ?
N10 Fe1 N1 90.20(12) . . ?
N10 Fe1 N6 92.17(12) . . ?
N1 Fe1 N5 86.99(12) . . ?
N1 Fe1 N8 94.95(12) . . ?
N6 Fe1 N5 90.63(12) . . ?
N6 Fe1 N8 84.94(12) . . ?
N6 Fe1 N1 177.62(12) . . ?
N19 Fe2 N17 84.79(12) . . ?
N14 Fe2 N17 94.09(12) . . ?
N14 Fe2 N19 177.93(11) . . ?
N11 Fe2 N17 89.76(12) . . ?
N11 Fe2 N19 91.70(12) . . ?
N11 Fe2 N14 90.03(12) . . ?
N11 Fe2 N12 91.19(12) . . ?
N11 Fe2 N16 177.19(13) . . ?
N12 Fe2 N17 176.53(13) . . ?
N12 Fe2 N19 91.85(12) . . ?
N12 Fe2 N14 89.25(12) . . ?
N12 Fe2 N16 88.74(11) . . ?
N16 Fe2 N17 90.47(11) . . ?
N16 Fe2 N19 91.11(12) . . ?
N16 Fe2 N14 87.16(12) . . ?
N18 N17 Fe2 120.2(2) . . ?
C50 N17 Fe2 131.8(3) . . ?
C50 N17 N18 106.1(3) . . ?
N6 N7 B2 121.3(3) . . ?
C21 N7 N6 109.2(3) . . ?
C21 N7 B2 129.3(3) . . ?
N20 N19 Fe2 119.8(2) . . ?
C53 N19 Fe2 133.8(3) . . ?
C53 N19 N20 106.2(3) . . ?
C14 N5 Fe1 118.8(2) . . ?
C18 N5 Fe1 119.1(2) . . ?
C18 N5 C14 120.4(3) . . ?
N15 N14 Fe2 121.8(2) . . ?
C35 N14 Fe2 131.8(2) . . ?
C35 N14 N15 106.1(3) . . ?
N17 N18 B4 117.4(3) . . ?
C52 N18 N17 108.8(3) . . ?
C52 N18 B4 133.4(3) . . ?
N10 N11 Fe2 131.8(2) . . ?
N4 N3 Fe1 120.9(2) . . ?
C4 N3 Fe1 133.3(2) . . ?
C4 N3 N4 105.8(3) . . ?
N12 N13 B3 116.8(3) . . ?
C34 N13 N12 109.0(3) . . ?
C34 N13 B3 134.2(3) . . ?
N9 N8 Fe1 121.4(2) . . ?
C22 N8 Fe1 132.5(3) . . ?
C22 N8 N9 106.1(3) . . ?
N13 N12 Fe2 122.0(2) . . ?
C32 N12 Fe2 131.6(2) . . ?
C32 N12 N13 106.1(3) . . ?
N11 N10 Fe1 132.0(2) . . ?
N2 N1 Fe1 121.6(2) . . ?
C1 N1 Fe1 132.7(2) . . ?
C1 N1 N2 105.6(3) . . ?
C45 N16 Fe2 119.1(2) . . ?
C49 N16 Fe2 119.4(2) . . ?
C49 N16 C45 121.2(3) . . ?
N3 N4 B1 119.9(3) . . ?
C6 N4 N3 109.8(3) . . ?
C6 N4 B1 130.2(3) . . ?
N19 N20 B4 118.5(3) . . ?
C55 N20 N19 109.1(3) . . ?
C55 N20 B4 130.9(3) . . ?
N7 N6 Fe1 118.8(2) . . ?
C19 N6 Fe1 135.3(3) . . ?
C19 N6 N7 105.9(3) . . ?
N8 N9 B2 116.8(3) . . ?
C24 N9 N8 108.6(3) . . ?
C24 N9 B2 134.5(3) . . ?
N1 N2 B1 116.8(3) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 132.5(3) . . ?
N14 N15 B3 115.9(3) . . ?
C37 N15 N14 109.3(3) . . ?
C37 N15 B3 134.7(3) . . ?
N16 C45 C46 119.2(3) . . ?
N16 C45 B3 119.0(3) . . ?
C46 C45 B3 121.7(3) . . ?
N5 C14 C15 119.2(3) . . ?
N5 C14 B1 118.1(3) . . ?
C15 C14 B1 122.2(3) . . ?
C57 C56 C61 114.6(3) . . ?
C57 C56 B4 126.8(3) . . ?
C61 C56 B4 118.3(3) . . ?
N5 C18 C17 119.9(3) . . ?
N5 C18 B2 118.3(3) . . ?
C17 C18 B2 121.4(3) . . ?
N16 C49 C48 119.2(3) . . ?
N16 C49 B4 118.6(3) . . ?
C48 C49 B4 122.2(3) . . ?
N19 C53 C54 111.1(3) . . ?
N14 C35 C36 111.7(3) . . ?
N6 C19 C20 111.6(3) . . ?
C16 C17 C18 120.3(3) . . ?
N2 C3 C2 109.2(3) . . ?
C8 C7 C12 114.7(3) . . ?
C8 C7 B1 123.2(3) . . ?
C12 C7 B1 121.9(3) . . ?
C16 C15 C14 120.8(3) . . ?
C47 C46 C45 120.9(3) . . ?
C19 C20 C21 104.0(3) . . ?
N1 C1 C2 111.5(3) . . ?
C47 C48 C49 120.8(3) . . ?
C27 C26 C25 123.3(4) . . ?
C26 C25 B2 119.0(3) . . ?
C30 C25 C26 114.8(4) . . ?
C30 C25 B2 126.2(3) . . ?
N3 C4 C5 111.3(3) . . ?
N17 C50 C51 111.4(4) . . ?
N12 C32 C33 110.9(3) . . ?
N20 C55 C54 109.1(3) . . ?
C55 C54 C53 104.4(3) . . ?
N18 C52 C51 109.4(3) . . ?
N8 C22 C23 111.2(4) . . ?
N9 C24 C23 109.6(3) . . ?
N7 C21 C20 109.2(3) . . ?
C59 C58 C57 121.9(3) . . ?
C9 C8 C7 122.8(4) . . ?
C6 C5 C4 104.4(3) . . ?
C43 C38 B3 124.1(3) . . ?
C39 C38 C43 114.1(3) . . ?
C39 C38 B3 121.7(3) . . ?
C58 C57 C56 121.9(4) . . ?
C42 C43 C38 123.0(4) . . ?
C48 C47 C46 118.7(3) . . ?
C15 C16 C17 118.8(3) . . ?
N15 C37 C36 109.0(3) . . ?
N4 C6 C5 108.6(3) . . ?
C25 C30 C29 122.0(4) . . ?
C34 C33 C32 105.0(3) . . ?
C43 C42 C41 121.8(4) . . ?
N13 C34 C33 109.0(3) . . ?
C58 C59 C60 117.3(3) . . ?
C58 C59 C62 122.1(4) . . ?
C60 C59 C62 120.6(4) . . ?
C60 C61 C56 123.5(3) . . ?
C52 C51 C50 104.2(3) . . ?
C9 C10 C13 120.2(4) . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C13 122.7(4) . . ?
C42 C41 C40 116.4(3) . . ?
C42 C41 C44 121.8(4) . . ?
C40 C41 C44 121.8(4) . . ?
C24 C23 C22 104.4(3) . . ?
C3 C2 C1 104.1(3) . . ?
C26 C27 C28 120.5(4) . . ?
C37 C36 C35 103.9(4) . . ?
C61 C60 C59 120.6(4) . . ?
C40 C39 C38 122.5(4) . . ?
C28 C29 C30 121.5(4) . . ?
C10 C9 C8 121.0(4) . . ?
C27 C28 C31 120.7(4) . . ?
C29 C28 C27 117.4(4) . . ?
C29 C28 C31 121.8(4) . . ?
C11 C12 C7 122.5(4) . . ?
C41 C40 C39 121.5(4) . . ?
N7 B2 C18 111.0(3) . . ?
N7 B2 C25 107.3(3) . . ?
N9 B2 N7 104.1(3) . . ?
N9 B2 C18 103.1(3) . . ?
N9 B2 C25 117.0(3) . . ?
C25 B2 C18 113.9(3) . . ?
C10 C11 C12 121.5(4) . . ?
N4 B1 N2 104.4(3) . . ?
N4 B1 C14 110.9(3) . . ?
N4 B1 C7 107.7(3) . . ?
N2 B1 C14 102.6(3) . . ?
N2 B1 C7 114.4(3) . . ?
C14 B1 C7 116.2(3) . . ?
N13 B3 N15 103.4(3) . . ?
N13 B3 C45 109.7(3) . . ?
N13 B3 C38 110.6(3) . . ?
N15 B3 C45 106.4(3) . . ?
N15 B3 C38 113.6(3) . . ?
C45 B3 C38 112.6(3) . . ?
N18 B4 N20 102.4(3) . . ?
N18 B4 C56 116.3(3) . . ?
N18 B4 C49 107.9(3) . . ?
N20 B4 C56 110.2(3) . . ?
N20 B4 C49 108.7(3) . . ?
C56 B4 C49 110.8(3) . . ?
C3S C1S C2S 119.8(5) 2 . ?
C1S C3S C2S 119.7(5) 2 . ?
C1S C2S C3S 120.5(5) . . ?
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 N5 2.030(3) . ?
Fe1 N3 1.955(3) . ?
Fe1 N8 2.026(3) . ?
Fe1 N10 1.887(3) . ?
Fe1 N1 2.008(3) . ?
Fe1 N6 1.977(3) . ?
Fe2 N17 2.020(3) . ?
Fe2 N19 2.001(3) . ?
Fe2 N14 1.994(3) . ?
Fe2 N11 1.921(3) . ?
Fe2 N12 1.970(3) . ?
Fe2 N16 1.978(3) . ?
N17 N18 1.373(4) . ?
N17 C50 1.327(5) . ?
N7 N6 1.364(4) . ?
N7 C21 1.343(5) . ?
N7 B2 1.567(5) . ?
N19 N20 1.367(4) . ?
N19 C53 1.335(4) . ?
N5 C14 1.373(4) . ?
N5 C18 1.353(4) . ?
N14 N15 1.371(4) . ?
N14 C35 1.325(5) . ?
N18 C52 1.345(5) . ?
N18 B4 1.569(5) . ?
N11 N10 1.293(4) . ?
N3 N4 1.359(4) . ?
N3 C4 1.336(4) . ?
N13 N12 1.366(4) . ?
N13 C34 1.353(4) . ?
N13 B3 1.576(5) . ?
N8 N9 1.377(4) . ?
N8 C22 1.332(5) . ?
N12 C32 1.346(4) . ?
N1 N2 1.372(4) . ?
N1 C1 1.335(5) . ?
N16 C45 1.374(4) . ?
N16 C49 1.362(4) . ?
N4 C6 1.345(4) . ?
N4 B1 1.562(5) . ?
N20 C55 1.344(5) . ?
N20 B4 1.573(5) . ?
N6 C19 1.337(4) . ?
N9 C24 1.345(4) . ?
N9 B2 1.565(5) . ?
N2 C3 1.336(5) . ?
N2 B1 1.585(5) . ?
N15 C37 1.338(5) . ?
N15 B3 1.578(5) . ?
C45 C46 1.386(5) . ?
C45 B3 1.613(5) . ?
C14 C15 1.397(5) . ?
C14 B1 1.608(5) . ?
C56 C57 1.398(5) . ?
C56 C61 1.401(5) . ?
C56 B4 1.611(5) . ?
C18 C17 1.399(5) . ?
C18 B2 1.623(5) . ?
C49 C48 1.395(5) . ?
C49 B4 1.632(5) . ?
C53 C54 1.385(5) . ?
C35 C36 1.385(5) . ?
C19 C20 1.376(5) . ?
C17 C16 1.377(5) . ?
C3 C2 1.378(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.396(5) . ?
C7 B1 1.618(5) . ?
C15 C16 1.371(5) . ?
C46 C47 1.381(5) . ?
C20 C21 1.379(5) . ?
C1 C2 1.387(5) . ?
C48 C47 1.379(5) . ?
C26 C25 1.406(5) . ?
C26 C27 1.382(5) . ?
C25 C30 1.393(5) . ?
C25 B2 1.622(5) . ?
C4 C5 1.383(5) . ?
C50 C51 1.388(5) . ?
C32 C33 1.378(5) . ?
C55 C54 1.375(5) . ?
C52 C51 1.369(6) . ?
C22 C23 1.386(5) . ?
C24 C23 1.369(6) . ?
C58 C57 1.393(5) . ?
C58 C59 1.375(6) . ?
C8 C9 1.391(5) . ?
C5 C6 1.373(5) . ?
C38 C43 1.402(5) . ?
C38 C39 1.402(5) . ?
C38 B3 1.632(5) . ?
C43 C42 1.380(5) . ?
C37 C36 1.383(6) . ?
C30 C29 1.396(5) . ?
C33 C34 1.369(5) . ?
C42 C41 1.381(5) . ?
C59 C60 1.387(5) . ?
C59 C62 1.511(5) . ?
C61 C60 1.378(5) . ?
C10 C9 1.389(6) . ?
C10 C11 1.372(6) . ?
C10 C13 1.511(5) . ?
C41 C40 1.390(6) . ?
C41 C44 1.513(5) . ?
C27 C28 1.387(6) . ?
C39 C40 1.392(5) . ?
C29 C28 1.381(6) . ?
C28 C31 1.511(6) . ?
C12 C11 1.392(5) . ?
C1S C3S 1.377(7) 2 ?
C1S C2S 1.377(7) . ?
C3S C2S 1.377(7) . ?
