#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:47:52 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706562.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_7706562
loop_
_publ_author_name
'Wang, Run-Guo'
'Meng, Yin-Shan'
'Gao, Fang-Fang'
'Gao, Wan-Qing'
'Liu, Chun-Hua'
'Li, Anyang'
'Liu, Tao'
'Zhu, Yuan-Yuan'
_publ_section_title
;
 Ligand symmetry significantly affects spin crossover behaviour in
 isomeric [Fe(pybox)₂]²⁺ complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3369
_journal_page_last               3378
_journal_paper_doi               10.1039/d0dt03978k
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        no
_chemical_formula_moiety         'C46 H38 Fe N6 O4, 2(C24 H20 B)'
_chemical_formula_sum            'C100 H91 B2 Fe N7 O5'
_chemical_formula_weight         1548.26
_chemical_name_common            1(BPh4)-MeCN-163K
_chemical_name_systematic        1(BPh4)-MeCN-163K
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26n579
_audit_creation_date             2021-01-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.263(3)
_cell_length_b                   38.290(8)
_cell_length_c                   15.471(3)
_cell_measurement_reflns_used    22683
_cell_measurement_temperature    163.15
_cell_measurement_theta_max      28.7134
_cell_measurement_theta_min      1.0636
_cell_volume                     8197(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55792
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile and ether'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
A solvent mask was calculated and 234 electrons were 
found in a volume of 1179Å³ in 1 void per unit cell. 
This is consistent with the presence of [C2 H3 N], [C4 H10 O]  
per Formula Unit, which account for 256 electrons per unit cell.
;
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         18208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0773
_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)+(0.0460P)²+5.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15906
_reflns_number_total             18208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03978k2.cif
_cod_data_source_block           2045170
_cod_depositor_comments
'Adding full bibliography for 7706562--7706567.cif.'
_cod_original_cell_volume        8196(3)
_cod_database_code               7706562
_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.
;
_exptl_absorpt_special_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C30(H30), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), C31(H31A,H31B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79),
 C80(H80), C81(H81), C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88),
  C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.22237(3) 0.37049(2) 0.19709(2) 0.03302(10) Uani 1 1 d . . . . .
O1 O 0.03953(14) 0.44035(5) 0.02168(12) 0.0455(5) Uani 1 1 d . . . . .
O2 O 0.35696(14) 0.29531(5) 0.06813(12) 0.0431(4) Uani 1 1 d . . . . .
O3 O 0.07314(17) 0.32710(6) 0.37819(15) 0.0618(6) Uani 1 1 d . . . . .
O4 O 0.44989(15) 0.43898(6) 0.32438(13) 0.0541(5) Uani 1 1 d . . . . .
N1 N 0.11922(16) 0.41148(6) 0.14446(14) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.19951(15) 0.36790(5) 0.05696(13) 0.0325(4) Uani 1 1 d . . . . .
N3 N 0.30070(15) 0.32468(6) 0.17160(14) 0.0369(5) Uani 1 1 d . . . . .
N4 N 0.11859(16) 0.34087(6) 0.25251(15) 0.0423(5) Uani 1 1 d . . . . .
N5 N 0.25733(16) 0.38151(6) 0.33536(14) 0.0377(5) Uani 1 1 d . . . . .
N6 N 0.34488(16) 0.40804(6) 0.21932(14) 0.0381(5) Uani 1 1 d . . . . .
C1 C 0.1274(2) 0.45904(7) 0.25211(18) 0.0429(6) Uani 1 1 d . . . . .
C2 C 0.2003(2) 0.47966(9) 0.2354(2) 0.0588(8) Uani 1 1 d . . . . .
H2 H 0.208688 0.481025 0.176408 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2613(3) 0.49834(10) 0.3022(3) 0.0733(11) Uani 1 1 d . . . . .
H3 H 0.311165 0.512334 0.289194 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2499(3) 0.49664(11) 0.3867(3) 0.0815(13) Uani 1 1 d . . . . .
H4 H 0.291736 0.509493 0.432983 0.098 Uiso 1 1 calc R U . . .
C5 C 0.1779(3) 0.47635(11) 0.4053(2) 0.0790(12) Uani 1 1 d . . . . .
H5 H 0.170149 0.475154 0.464527 0.095 Uiso 1 1 calc R U . . .
C6 C 0.1170(3) 0.45776(9) 0.3387(2) 0.0563(8) Uani 1 1 d . . . . .
H6 H 0.067191 0.443880 0.352189 0.068 Uiso 1 1 calc R U . . .
C7 C 0.0624(2) 0.43792(7) 0.17950(18) 0.0423(6) Uani 1 1 d . . . . .
H7 H 0.012714 0.425797 0.204471 0.051 Uiso 1 1 calc R U . . .
C8 C 0.0112(2) 0.45826(8) 0.09515(19) 0.0513(7) Uani 1 1 d . . . . .
H8A H -0.059782 0.457592 0.086974 0.062 Uiso 1 1 calc R U . . .
H8B H 0.032626 0.482925 0.099044 0.062 Uiso 1 1 calc R U . . .
C9 C 0.09941(18) 0.41506(7) 0.05973(16) 0.0360(5) Uani 1 1 d . . . . .
C10 C 0.14127(18) 0.39093(7) 0.00500(16) 0.0345(5) Uani 1 1 d . . . . .
C11 C 0.1235(2) 0.39016(8) -0.08718(18) 0.0463(7) Uani 1 1 d . . . . .
H11 H 0.082314 0.406793 -0.123251 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1685(2) 0.36396(8) -0.12434(18) 0.0519(8) Uani 1 1 d . . . . .
H12 H 0.156900 0.362260 -0.187312 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2299(2) 0.34034(8) -0.07135(17) 0.0450(7) Uani 1 1 d . . . . .
H13 H 0.261411 0.322635 -0.096778 0.054 Uiso 1 1 calc R U . . .
C14 C 0.24393(18) 0.34336(7) 0.02035(16) 0.0343(5) Uani 1 1 d . . . . .
C15 C 0.30300(18) 0.32075(6) 0.08971(17) 0.0353(5) Uani 1 1 d . . . . .
C16 C 0.4124(2) 0.28146(8) 0.15394(19) 0.0481(7) Uani 1 1 d . . . . .
H16A H 0.479366 0.290535 0.168690 0.058 Uiso 1 1 calc R U . . .
H16B H 0.414274 0.255618 0.153056 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3563(2) 0.29471(7) 0.22097(19) 0.0430(6) Uani 1 1 d . . . . .
H17 H 0.308822 0.276220 0.227126 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4113(2) 0.30512(7) 0.31349(18) 0.0411(6) Uani 1 1 d . . . . .
C19 C 0.3672(2) 0.30020(9) 0.3833(2) 0.0546(8) Uani 1 1 d . . . . .
H19 H 0.306643 0.288531 0.372519 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4099(3) 0.31204(10) 0.4685(2) 0.0628(9) Uani 1 1 d . . . . .
H20 H 0.378266 0.308825 0.515300 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4975(3) 0.32831(10) 0.4848(2) 0.0620(9) Uani 1 1 d . . . . .
H21 H 0.526510 0.336860 0.542814 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5437(2) 0.33230(10) 0.4169(2) 0.0608(9) Uani 1 1 d . . . . .
H22 H 0.605588 0.342984 0.428626 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5007(2) 0.32091(9) 0.3324(2) 0.0529(7) Uani 1 1 d . . . . .
H23 H 0.533189 0.323988 0.286121 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0761(2) 0.28581(9) 0.1727(2) 0.0533(8) Uani 1 1 d . . . . .
C25 C 0.0638(3) 0.28819(13) 0.0814(3) 0.0825(13) Uani 1 1 d . . . . .
H25 H 0.027383 0.306767 0.048818 0.099 Uiso 1 1 calc R U . . .
C26 C 0.1067(4) 0.26226(17) 0.0370(3) 0.106(2) Uani 1 1 d . . . . .
H26 H 0.099526 0.263688 -0.025562 0.128 Uiso 1 1 calc R U . . .
C27 C 0.1580(4) 0.23546(14) 0.0839(4) 0.0962(17) Uani 1 1 d . . . . .
H27 H 0.186633 0.218376 0.053898 0.115 Uiso 1 1 calc R U . . .
C28 C 0.1682(3) 0.23306(10) 0.1721(3) 0.0786(12) Uani 1 1 d . . . . .
H28 H 0.203195 0.214081 0.204130 0.094 Uiso 1 1 calc R U . . .
C29 C 0.1278(2) 0.25823(9) 0.2173(2) 0.0590(8) Uani 1 1 d . . . . .
H29 H 0.136185 0.256287 0.279928 0.071 Uiso 1 1 calc R U . . .
C30 C 0.0389(2) 0.31527(8) 0.2217(2) 0.0501(7) Uani 1 1 d . . . . .
H30 H -0.016629 0.327109 0.179979 0.060 Uiso 1 1 calc R U . . .
C31 C 0.0100(2) 0.30594(9) 0.3089(2) 0.0588(8) Uani 1 1 d . . . . .
H31A H -0.058769 0.311680 0.304228 0.071 Uiso 1 1 calc R U . . .
H31B H 0.020008 0.280739 0.322400 0.071 Uiso 1 1 calc R U . . .
C32 C 0.1302(2) 0.34461(8) 0.33670(19) 0.0451(7) Uani 1 1 d . . . . .
C33 C 0.2054(2) 0.36775(8) 0.38774(19) 0.0466(7) Uani 1 1 d . . . . .
C34 C 0.2255(3) 0.37553(9) 0.4785(2) 0.0611(9) Uani 1 1 d . . . . .
H34 H 0.188042 0.365659 0.515486 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3009(3) 0.39788(10) 0.5132(2) 0.0691(10) Uani 1 1 d . . . . .
H35 H 0.315653 0.403585 0.574830 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3548(2) 0.41197(9) 0.45962(18) 0.0536(8) Uani 1 1 d . . . . .
H36 H 0.407291 0.427260 0.483064 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3303(2) 0.40316(7) 0.37028(17) 0.0398(6) Uani 1 1 d . . . . .
C38 C 0.37637(19) 0.41638(7) 0.30203(17) 0.0393(6) Uani 1 1 d . . . . .
C39 C 0.4808(3) 0.44548(9) 0.2415(2) 0.0592(9) Uani 1 1 d . . . . .
H39A H 0.543388 0.433966 0.243387 0.071 Uiso 1 1 calc R U . . .
H39B H 0.487238 0.470829 0.231718 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3995(2) 0.42953(7) 0.16774(19) 0.0443(6) Uani 1 1 d . . . . .
H40 H 0.356679 0.448739 0.136868 0.053 Uiso 1 1 calc R U . . .
C41 C 0.4326(2) 0.40808(7) 0.09917(18) 0.0410(6) Uani 1 1 d . . . . .
C42 C 0.3990(2) 0.41627(8) 0.00850(19) 0.0461(7) Uani 1 1 d . . . . .
H42 H 0.358395 0.435943 -0.009414 0.055 Uiso 1 1 calc R U . . .
C43 C 0.4258(3) 0.39530(8) -0.0549(2) 0.0542(8) Uani 1 1 d . . . . .
H43 H 0.403856 0.400786 -0.116396 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4839(3) 0.36675(8) -0.0290(2) 0.0582(8) Uani 1 1 d . . . . .
H44 H 0.501654 0.352491 -0.072736 0.070 Uiso 1 1 calc R U . . .
C45 C 0.5163(3) 0.35869(9) 0.0592(2) 0.0607(9) Uani 1 1 d . . . . .
H45 H 0.556634 0.338904 0.076646 0.073 Uiso 1 1 calc R U . . .
C46 C 0.4907(2) 0.37906(8) 0.1228(2) 0.0538(8) Uani 1 1 d . . . . .
H46 H 0.513306 0.373129 0.183923 0.065 Uiso 1 1 calc R U . . .
C47 C 0.25342(19) 0.23437(7) 0.76261(17) 0.0369(6) Uani 1 1 d . . . . .
C48 C 0.3052(2) 0.24191(7) 0.85036(17) 0.0419(6) Uani 1 1 d . . . . .
H48 H 0.326046 0.265215 0.864724 0.050 Uiso 1 1 calc R U . . .
C49 C 0.3270(2) 0.21655(8) 0.91711(18) 0.0478(7) Uani 1 1 d . . . . .
H49 H 0.362188 0.222838 0.975371 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2979(2) 0.18245(8) 0.8989(2) 0.0522(8) Uani 1 1 d . . . . .
H50 H 0.312565 0.165141 0.944178 0.063 Uiso 1 1 calc R U . . .
C51 C 0.2467(2) 0.17387(8) 0.8134(2) 0.0502(7) Uani 1 1 d . . . . .
H51 H 0.226106 0.150483 0.799788 0.060 Uiso 1 1 calc R U . . .
C52 C 0.2255(2) 0.19937(7) 0.74723(19) 0.0423(6) Uani 1 1 d . . . . .
H52 H 0.190533 0.192742 0.689164 0.051 Uiso 1 1 calc R U . . .
C53 C 0.11505(19) 0.28094(7) 0.69803(18) 0.0402(6) Uani 1 1 d . . . . .
C54 C 0.0795(2) 0.27576(8) 0.7737(2) 0.0470(7) Uani 1 1 d . . . . .
H54 H 0.114862 0.261147 0.819842 0.056 Uiso 1 1 calc R U . . .
C55 C -0.0060(2) 0.29122(9) 0.7843(3) 0.0616(9) Uani 1 1 d . . . . .
H55 H -0.027289 0.287048 0.837037 0.074 Uiso 1 1 calc R U . . .
C56 C -0.0595(2) 0.31248(9) 0.7185(3) 0.0655(10) Uani 1 1 d . . . . .
H56 H -0.117405 0.323102 0.725649 0.079 Uiso 1 1 calc R U . . .
C57 C -0.0279(2) 0.31804(8) 0.6427(3) 0.0579(9) Uani 1 1 d . . . . .
H57 H -0.064287 0.332583 0.596904 0.069 Uiso 1 1 calc R U . . .
C58 C 0.0572(2) 0.30256(7) 0.6321(2) 0.0487(7) Uani 1 1 d . . . . .
H58 H 0.076917 0.306696 0.578619 0.058 Uiso 1 1 calc R U . . .
C59 C 0.2054(2) 0.24645(7) 0.58777(17) 0.0384(6) Uani 1 1 d . . . . .
C60 C 0.1157(2) 0.23670(7) 0.53292(17) 0.0428(6) Uani 1 1 d . . . . .
H60 H 0.058873 0.242736 0.551198 0.051 Uiso 1 1 calc R U . . .
C61 C 0.1057(2) 0.21859(8) 0.45286(18) 0.0512(7) Uani 1 1 d . . . . .
H61 H 0.043261 0.212605 0.418126 0.061 Uiso 1 1 calc R U . . .
C62 C 0.1863(3) 0.20945(8) 0.4245(2) 0.0572(8) Uani 1 1 d . . . . .
H62 H 0.180377 0.196736 0.370731 0.069 Uiso 1 1 calc R U . . .
C63 C 0.2764(3) 0.21900(10) 0.4753(2) 0.0631(9) Uani 1 1 d . . . . .
H63 H 0.332698 0.213123 0.455855 0.076 Uiso 1 1 calc R U . . .
C64 C 0.2852(2) 0.23716(8) 0.5547(2) 0.0524(7) Uani 1 1 d . . . . .
H64 H 0.347918 0.243550 0.588051 0.063 Uiso 1 1 calc R U . . .
C65 C 0.29996(19) 0.29601(7) 0.70173(15) 0.0352(5) Uani 1 1 d . . . . .
C66 C 0.2774(2) 0.33167(7) 0.70326(16) 0.0396(6) Uani 1 1 d . . . . .
H66 H 0.211446 0.338116 0.694528 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3460(2) 0.35787(8) 0.71678(18) 0.0470(7) Uani 1 1 d . . . . .
H67 H 0.326571 0.381542 0.718513 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4427(2) 0.34992(8) 0.72779(19) 0.0483(7) Uani 1 1 d . . . . .
H68 H 0.489965 0.367882 0.735229 0.058 Uiso 1 1 calc R U . . .
C69 C 0.4689(2) 0.31519(8) 0.72772(18) 0.0471(7) Uani 1 1 d . . . . .
H69 H 0.535039 0.309128 0.735402 0.057 Uiso 1 1 calc R U . . .
C70 C 0.3996(2) 0.28910(7) 0.71653(18) 0.0425(6) Uani 1 1 d . . . . .
H70 H 0.420279 0.265458 0.718966 0.051 Uiso 1 1 calc R U . . .
B1 B 0.2182(2) 0.26470(8) 0.68688(19) 0.0361(6) Uani 1 1 d . . . . .
C71 C 0.6818(2) 0.51304(7) 0.28595(19) 0.0439(6) Uani 1 1 d . . . . .
C72 C 0.6149(2) 0.53583(9) 0.2327(2) 0.0569(8) Uani 1 1 d . . . . .
H72 H 0.625835 0.542945 0.177130 0.068 Uiso 1 1 calc R U . . .
C73 C 0.5341(2) 0.54850(9) 0.2566(3) 0.0615(9) Uani 1 1 d . . . . .
H73 H 0.491853 0.564300 0.218583 0.074 Uiso 1 1 calc R U . . .
C74 C 0.5150(2) 0.53794(9) 0.3367(2) 0.0609(9) Uani 1 1 d . . . . .
H74 H 0.460233 0.546614 0.354544 0.073 Uiso 1 1 calc R U . . .
C75 C 0.5768(2) 0.51481(10) 0.3893(2) 0.0585(8) Uani 1 1 d . . . . .
H75 H 0.563549 0.506888 0.443290 0.070 Uiso 1 1 calc R U . . .
C76 C 0.6587(2) 0.50273(8) 0.36474(19) 0.0486(7) Uani 1 1 d . . . . .
H76 H 0.700354 0.486884 0.403084 0.058 Uiso 1 1 calc R U . . .
C77 C 0.7486(2) 0.49421(7) 0.14709(19) 0.0450(7) Uani 1 1 d . . . . .
C78 C 0.6704(3) 0.47292(11) 0.1091(2) 0.0781(12) Uani 1 1 d . . . . .
H78 H 0.635814 0.462348 0.147520 0.094 Uiso 1 1 calc R U . . .
C79 C 0.6399(3) 0.46620(12) 0.0182(3) 0.0847(13) Uani 1 1 d . . . . .
H79 H 0.584803 0.451928 -0.004028 0.102 Uiso 1 1 calc R U . . .
C80 C 0.6893(3) 0.48020(10) -0.0392(2) 0.0656(9) Uani 1 1 d . . . . .
H80 H 0.669868 0.475744 -0.101395 0.079 Uiso 1 1 calc R U . . .
C81 C 0.7675(3) 0.50075(10) -0.0041(2) 0.0605(9) Uani 1 1 d . . . . .
H81 H 0.803279 0.510444 -0.042659 0.073 Uiso 1 1 calc R U . . .
C82 C 0.7960(2) 0.50787(8) 0.08635(19) 0.0462(7) Uani 1 1 d . . . . .
H82 H 0.850105 0.522682 0.107535 0.055 Uiso 1 1 calc R U . . .
C83 C 0.8591(2) 0.53360(7) 0.27843(17) 0.0404(6) Uani 1 1 d . . . . .
C84 C 0.8429(2) 0.56627(7) 0.31230(19) 0.0461(7) Uani 1 1 d . . . . .
H84 H 0.781140 0.571027 0.322669 0.055 Uiso 1 1 calc R U . . .
C85 C 0.9131(2) 0.59202(8) 0.3314(2) 0.0501(7) Uani 1 1 d . . . . .
H85 H 0.898884 0.613734 0.355076 0.060 Uiso 1 1 calc R U . . .
C86 C 1.0031(2) 0.58658(8) 0.3166(2) 0.0516(7) Uani 1 1 d . . . . .
H86 H 1.050564 0.604510 0.328294 0.062 Uiso 1 1 calc R U . . .
C87 C 1.0233(2) 0.55454(8) 0.2844(2) 0.0538(8) Uani 1 1 d . . . . .
H87 H 1.085415 0.550136 0.274420 0.065 Uiso 1 1 calc R U . . .
C88 C 0.9529(2) 0.52879(8) 0.26649(19) 0.0464(7) Uani 1 1 d . . . . .
H88 H 0.968803 0.506846 0.245164 0.056 Uiso 1 1 calc R U . . .
C89 C 0.8327(2) 0.46712(7) 0.3108(2) 0.0493(7) Uani 1 1 d . . . . .
C90 C 0.8345(3) 0.43376(8) 0.2744(3) 0.0623(9) Uani 1 1 d . . . . .
H90 H 0.803626 0.429967 0.213495 0.075 Uiso 1 1 calc R U . . .
C91 C 0.8813(3) 0.40555(9) 0.3265(4) 0.0823(13) Uani 1 1 d . . . . .
H91 H 0.880853 0.383150 0.300039 0.099 Uiso 1 1 calc R U . . .
C92 C 0.9274(3) 0.40994(11) 0.4147(3) 0.0861(14) Uani 1 1 d . . . . .
H92 H 0.958433 0.390835 0.449296 0.103 Uiso 1 1 calc R U . . .
C93 C 0.9278(3) 0.44265(11) 0.4519(3) 0.0766(12) Uani 1 1 d . . . . .
H93 H 0.959003 0.446242 0.512876 0.092 Uiso 1 1 calc R U . . .
C94 C 0.8826(3) 0.47028(9) 0.4006(2) 0.0578(8) Uani 1 1 d . . . . .
H94 H 0.885482 0.492654 0.427674 0.069 Uiso 1 1 calc R U . . .
B2 B 0.7802(3) 0.50179(8) 0.2553(2) 0.0438(7) 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N4 93.45(9) . . ?
N1 Fe1 N6 91.50(9) . . ?
N2 Fe1 N1 74.18(8) . . ?
N2 Fe1 N3 74.54(8) . . ?
N2 Fe1 N4 115.14(9) . . ?
N2 Fe1 N5 169.96(8) . . ?
N2 Fe1 N6 96.24(8) . . ?
N3 Fe1 N1 148.18(8) . . ?
N3 Fe1 N4 94.54(9) . . ?
N3 Fe1 N6 97.53(8) . . ?
N4 Fe1 N6 148.39(8) . . ?
N5 Fe1 N1 101.95(8) . . ?
N5 Fe1 N3 109.86(8) . . ?
N5 Fe1 N4 74.01(9) . . ?
N5 Fe1 N6 74.43(8) . . ?
C9 O1 C8 105.4(2) . . ?
C15 O2 C16 104.7(2) . . ?
C32 O3 C31 105.4(2) . . ?
C38 O4 C39 105.4(2) . . ?
C7 N1 Fe1 137.66(17) . . ?
C9 N1 Fe1 115.02(17) . . ?
C9 N1 C7 107.3(2) . . ?
C10 N2 Fe1 120.26(16) . . ?
C14 N2 Fe1 119.83(17) . . ?
C14 N2 C10 119.9(2) . . ?
C15 N3 Fe1 114.35(17) . . ?
C15 N3 C17 106.1(2) . . ?
C17 N3 Fe1 139.59(17) . . ?
C30 N4 Fe1 138.50(19) . . ?
C32 N4 Fe1 113.98(19) . . ?
C32 N4 C30 107.4(2) . . ?
C33 N5 Fe1 120.42(19) . . ?
C33 N5 C37 119.5(2) . . ?
C37 N5 Fe1 120.05(17) . . ?
C38 N6 Fe1 112.64(18) . . ?
C38 N6 C40 107.1(2) . . ?
C40 N6 Fe1 140.07(17) . . ?
C2 C1 C6 117.7(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 120.7(3) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 C1 110.4(2) . . ?
N1 C7 H7 109.1 . . ?
N1 C7 C8 103.0(2) . . ?
C1 C7 H7 109.1 . . ?
C1 C7 C8 116.0(2) . . ?
C8 C7 H7 109.1 . . ?
O1 C8 C7 104.9(2) . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
O1 C9 C10 120.5(2) . . ?
N1 C9 O1 119.3(2) . . ?
N1 C9 C10 120.1(2) . . ?
N2 C10 C9 110.3(2) . . ?
N2 C10 C11 122.4(2) . . ?
C11 C10 C9 127.2(2) . . ?
C10 C11 H11 121.5 . . ?
C10 C11 C12 117.0(3) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.7(3) . . ?
C14 C13 H13 121.1 . . ?
N2 C14 C13 121.8(2) . . ?
N2 C14 C15 110.6(2) . . ?
C13 C14 C15 127.6(2) . . ?
O2 C15 C14 120.6(2) . . ?
N3 C15 O2 119.2(2) . . ?
N3 C15 C14 120.2(2) . . ?
O2 C16 H16A 111.0 . . ?
O2 C16 H16B 111.0 . . ?
O2 C16 C17 103.6(2) . . ?
H16A C16 H16B 109.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
N3 C17 C16 101.9(2) . . ?
N3 C17 H17 107.7 . . ?
N3 C17 C18 111.8(2) . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 107.7 . . ?
C19 C18 C17 118.2(3) . . ?
C23 C18 C17 124.0(3) . . ?
C23 C18 C19 117.8(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C30 119.1(4) . . ?
C29 C24 C25 118.9(4) . . ?
C29 C24 C30 121.9(3) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.9(5) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 121.1(4) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
N4 C30 C24 108.4(2) . . ?
N4 C30 H30 109.3 . . ?
N4 C30 C31 102.5(2) . . ?
C24 C30 H30 109.3 . . ?
C24 C30 C31 117.5(3) . . ?
C31 C30 H30 109.3 . . ?
O3 C31 C30 105.3(2) . . ?
O3 C31 H31A 110.7 . . ?
O3 C31 H31B 110.7 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
O3 C32 C33 119.8(3) . . ?
N4 C32 O3 119.4(3) . . ?
N4 C32 C33 120.8(2) . . ?
N5 C33 C32 110.7(2) . . ?
N5 C33 C34 121.3(3) . . ?
C34 C33 C32 128.0(3) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(3) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.8(3) . . ?
C37 C36 H36 121.1 . . ?
N5 C37 C36 122.6(3) . . ?
N5 C37 C38 111.4(2) . . ?
C36 C37 C38 126.0(3) . . ?
O4 C38 C37 119.9(2) . . ?
N6 C38 O4 118.6(2) . . ?
N6 C38 C37 121.4(2) . . ?
O4 C39 H39A 110.9 . . ?
O4 C39 H39B 110.9 . . ?
O4 C39 C40 104.3(2) . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
N6 C40 C39 102.7(2) . . ?
N6 C40 H40 108.9 . . ?
N6 C40 C41 111.7(2) . . ?
C39 C40 H40 108.9 . . ?
C41 C40 C39 115.4(3) . . ?
C41 C40 H40 108.9 . . ?
C42 C41 C40 119.6(3) . . ?
C46 C41 C40 121.6(3) . . ?
C46 C41 C42 118.8(3) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46 119.5 . . ?
C48 C47 B1 122.8(2) . . ?
C52 C47 C48 114.9(2) . . ?
C52 C47 B1 122.0(2) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(3) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(3) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 118.6 . . ?
C51 C52 C47 122.9(3) . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C58 114.8(3) . . ?
C54 C53 B1 123.3(2) . . ?
C58 C53 B1 121.8(3) . . ?
C53 C54 H54 118.6 . . ?
C53 C54 C55 122.8(3) . . ?
C55 C54 H54 118.6 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.0(3) . . ?
C57 C56 H56 120.5 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(3) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.4(3) . . ?
C57 C58 H58 118.8 . . ?
C60 C59 B1 123.5(2) . . ?
C64 C59 C60 114.4(2) . . ?
C64 C59 B1 121.9(2) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 C59 123.4(3) . . ?
C61 C60 H60 118.3 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.1(3) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 H64 118.6 . . ?
C63 C64 C59 122.8(3) . . ?
C63 C64 H64 118.6 . . ?
C66 C65 C70 114.0(2) . . ?
C66 C65 B1 123.5(2) . . ?
C70 C65 B1 122.5(2) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 C65 123.5(3) . . ?
C67 C66 H66 118.3 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.5(3) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 120.8 . . ?
C69 C68 C67 118.3(3) . . ?
C69 C68 H68 120.8 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C65 C70 H70 118.5 . . ?
C69 C70 C65 123.1(3) . . ?
C69 C70 H70 118.5 . . ?
C47 B1 C53 108.7(2) . . ?
C47 B1 C59 108.0(2) . . ?
C47 B1 C65 109.4(2) . . ?
C53 B1 C59 110.9(2) . . ?
C53 B1 C65 109.3(2) . . ?
C65 B1 C59 110.6(2) . . ?
C72 C71 B2 120.0(3) . . ?
C76 C71 C72 114.7(3) . . ?
C76 C71 B2 125.3(3) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 C71 123.7(3) . . ?
C73 C72 H72 118.2 . . ?
C72 C73 H73 120.3 . . ?
C72 C73 C74 119.5(3) . . ?
C74 C73 H73 120.3 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.7(3) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.5 . . ?
C74 C75 C76 120.9(3) . . ?
C76 C75 H75 119.5 . . ?
C71 C76 H76 118.8 . . ?
C75 C76 C71 122.5(3) . . ?
C75 C76 H76 118.8 . . ?
C78 C77 B2 121.7(3) . . ?
C82 C77 C78 114.0(3) . . ?
C82 C77 B2 124.3(3) . . ?
C77 C78 H78 118.1 . . ?
C77 C78 C79 123.9(3) . . ?
C79 C78 H78 118.1 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.9(4) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 121.1 . . ?
C81 C80 C79 117.8(3) . . ?
C81 C80 H80 121.1 . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.7(3) . . ?
C82 C81 H81 119.1 . . ?
C77 C82 H82 118.7 . . ?
C81 C82 C77 122.6(3) . . ?
C81 C82 H82 118.7 . . ?
C84 C83 C88 114.6(3) . . ?
C84 C83 B2 125.5(3) . . ?
C88 C83 B2 119.9(2) . . ?
C83 C84 H84 118.6 . . ?
C85 C84 C83 122.7(3) . . ?
C85 C84 H84 118.6 . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.9(3) . . ?
C86 C85 H85 119.6 . . ?
C85 C86 H86 120.6 . . ?
C85 C86 C87 118.7(3) . . ?
C87 C86 H86 120.6 . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0(3) . . ?
C88 C87 H87 120.0 . . ?
C83 C88 H88 118.4 . . ?
C87 C88 C83 123.2(3) . . ?
C87 C88 H88 118.4 . . ?
C90 C89 C94 115.0(3) . . ?
C90 C89 B2 124.9(3) . . ?
C94 C89 B2 120.0(3) . . ?
C89 C90 H90 119.3 . . ?
C89 C90 C91 121.3(4) . . ?
C91 C90 H90 119.3 . . ?
C90 C91 H91 119.4 . . ?
C92 C91 C90 121.2(4) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 H92 120.7 . . ?
C91 C92 C93 118.6(4) . . ?
C93 C92 H92 120.7 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.1(4) . . ?
C94 C93 H93 120.0 . . ?
C89 C94 H94 118.1 . . ?
C93 C94 C89 123.7(4) . . ?
C93 C94 H94 118.1 . . ?
C71 B2 C77 107.2(2) . . ?
C71 B2 C89 111.7(2) . . ?
C77 B2 C89 111.3(2) . . ?
C83 B2 C71 109.3(2) . . ?
C83 B2 C77 110.9(2) . . ?
C83 B2 C89 106.4(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 N1 2.170(2) . ?
Fe1 N2 2.115(2) . ?
Fe1 N3 2.167(2) . ?
Fe1 N4 2.197(2) . ?
Fe1 N5 2.118(2) . ?
Fe1 N6 2.224(2) . ?
O1 C8 1.466(3) . ?
O1 C9 1.330(3) . ?
O2 C15 1.333(3) . ?
O2 C16 1.469(3) . ?
O3 C31 1.465(4) . ?
O3 C32 1.333(3) . ?
O4 C38 1.339(3) . ?
O4 C39 1.475(4) . ?
N1 C7 1.479(3) . ?
N1 C9 1.279(3) . ?
N2 C10 1.338(3) . ?
N2 C14 1.334(3) . ?
N3 C15 1.284(3) . ?
N3 C17 1.495(3) . ?
N4 C30 1.490(4) . ?
N4 C32 1.281(4) . ?
N5 C33 1.332(3) . ?
N5 C37 1.338(3) . ?
N6 C38 1.289(3) . ?
N6 C40 1.490(3) . ?
C1 C2 1.379(4) . ?
C1 C6 1.384(4) . ?
C1 C7 1.507(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.358(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(5) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.543(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.474(3) . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(3) . ?
C14 C15 1.474(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.509(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.376(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 C29 1.375(5) . ?
C24 C30 1.524(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.427(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.340(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.546(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.466(4) . ?
C33 C34 1.396(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 C38 1.463(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.542(4) . ?
C40 H40 1.0000 . ?
C40 C41 1.505(4) . ?
C41 C42 1.403(4) . ?
C41 C46 1.381(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(4) . ?
C47 C52 1.402(4) . ?
C47 B1 1.640(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(4) . ?
C53 C58 1.413(4) . ?
C53 B1 1.644(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(4) . ?
C59 C64 1.401(4) . ?
C59 B1 1.654(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.396(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(3) . ?
C65 C70 1.409(4) . ?
C65 B1 1.649(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.387(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.403(4) . ?
C71 C76 1.395(4) . ?
C71 B2 1.644(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.369(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.392(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(4) . ?
C77 C82 1.386(4) . ?
C77 B2 1.651(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.370(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.365(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.386(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.397(4) . ?
C83 C88 1.407(4) . ?
C83 B2 1.637(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.386(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.373(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.386(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.399(4) . ?
C89 C94 1.403(5) . ?
C89 B2 1.658(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.414(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.373(6) . ?
C92 H92 0.9500 . ?
C92 C93 1.378(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.385(4) . ?
C94 H94 0.9500 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C7 C1 52.2(4) . . . . ?
Fe1 N1 C7 C8 176.6(2) . . . . ?
Fe1 N1 C9 O1 -177.61(18) . . . . ?
Fe1 N1 C9 C10 3.5(3) . . . . ?
Fe1 N2 C10 C9 -1.3(3) . . . . ?
Fe1 N2 C10 C11 -179.5(2) . . . . ?
Fe1 N2 C14 C13 179.0(2) . . . . ?
Fe1 N2 C14 C15 1.3(3) . . . . ?
Fe1 N3 C15 O2 173.67(17) . . . . ?
Fe1 N3 C15 C14 -8.5(3) . . . . ?
Fe1 N3 C17 C16 -163.0(2) . . . . ?
Fe1 N3 C17 C18 -34.4(4) . . . . ?
Fe1 N4 C30 C24 50.8(4) . . . . ?
Fe1 N4 C30 C31 175.8(2) . . . . ?
Fe1 N4 C32 O3 -178.1(2) . . . . ?
Fe1 N4 C32 C33 1.7(4) . . . . ?
Fe1 N5 C33 C32 2.5(3) . . . . ?
Fe1 N5 C33 C34 -178.0(2) . . . . ?
Fe1 N5 C37 C36 178.4(2) . . . . ?
Fe1 N5 C37 C38 0.0(3) . . . . ?
Fe1 N6 C38 O4 -179.68(19) . . . . ?
Fe1 N6 C38 C37 -3.0(3) . . . . ?
Fe1 N6 C40 C39 -175.1(2) . . . . ?
Fe1 N6 C40 C41 -50.9(4) . . . . ?
O1 C9 C10 N2 179.6(2) . . . . ?
O1 C9 C10 C11 -2.3(4) . . . . ?
O2 C16 C17 N3 -20.7(3) . . . . ?
O2 C16 C17 C18 -144.3(2) . . . . ?
O3 C32 C33 N5 177.1(3) . . . . ?
O3 C32 C33 C34 -2.4(5) . . . . ?
O4 C39 C40 N6 -13.9(3) . . . . ?
O4 C39 C40 C41 -135.6(3) . . . . ?
N1 C7 C8 O1 3.0(3) . . . . ?
N1 C9 C10 N2 -1.6(4) . . . . ?
N1 C9 C10 C11 176.6(3) . . . . ?
N2 C10 C11 C12 0.5(4) . . . . ?
N2 C14 C15 O2 -177.2(2) . . . . ?
N2 C14 C15 N3 5.0(3) . . . . ?
N3 C17 C18 C19 92.9(3) . . . . ?
N3 C17 C18 C23 -83.5(3) . . . . ?
N4 C30 C31 O3 1.0(3) . . . . ?
N4 C32 C33 N5 -2.7(4) . . . . ?
N4 C32 C33 C34 177.8(3) . . . . ?
N5 C33 C34 C35 -0.1(5) . . . . ?
N5 C37 C38 O4 178.7(2) . . . . ?
N5 C37 C38 N6 2.1(4) . . . . ?
N6 C40 C41 C42 118.1(3) . . . . ?
N6 C40 C41 C46 -57.8(4) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C7 C8 O1 123.6(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C1 C7 N1 62.9(4) . . . . ?
C2 C1 C7 C8 -53.7(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C6 C1 C2 C3 0.3(5) . . . . ?
C6 C1 C7 N1 -115.7(3) . . . . ?
C6 C1 C7 C8 127.7(3) . . . . ?
C7 N1 C9 O1 2.2(3) . . . . ?
C7 N1 C9 C10 -176.7(2) . . . . ?
C7 C1 C2 C3 -178.4(3) . . . . ?
C7 C1 C6 C5 178.3(3) . . . . ?
C8 O1 C9 N1 -0.1(3) . . . . ?
C8 O1 C9 C10 178.7(2) . . . . ?
C9 O1 C8 C7 -1.9(3) . . . . ?
C9 N1 C7 C1 -127.6(3) . . . . ?
C9 N1 C7 C8 -3.1(3) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C10 N2 C14 C13 -1.5(4) . . . . ?
C10 N2 C14 C15 -179.2(2) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 N2 0.6(4) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 O2 5.3(4) . . . . ?
C13 C14 C15 N3 -172.6(3) . . . . ?
C14 N2 C10 C9 179.2(2) . . . . ?
C14 N2 C10 C11 1.0(4) . . . . ?
C15 O2 C16 C17 17.9(3) . . . . ?
C15 N3 C17 C16 16.6(3) . . . . ?
C15 N3 C17 C18 145.1(2) . . . . ?
C16 O2 C15 N3 -8.2(3) . . . . ?
C16 O2 C15 C14 173.9(2) . . . . ?
C16 C17 C18 C19 -148.4(3) . . . . ?
C16 C17 C18 C23 35.2(4) . . . . ?
C17 N3 C15 O2 -6.0(3) . . . . ?
C17 N3 C15 C14 171.9(2) . . . . ?
C17 C18 C19 C20 -174.1(3) . . . . ?
C17 C18 C23 C22 174.7(3) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C19 C18 C23 C22 -1.7(5) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C23 C18 C19 C20 2.5(5) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C24 C30 C31 O3 119.7(3) . . . . ?
C25 C24 C29 C28 0.5(5) . . . . ?
C25 C24 C30 N4 -91.9(3) . . . . ?
C25 C24 C30 C31 152.5(3) . . . . ?
C25 C26 C27 C28 0.4(7) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C29 C24 C25 C26 -1.1(5) . . . . ?
C29 C24 C30 N4 83.1(3) . . . . ?
C29 C24 C30 C31 -32.4(4) . . . . ?
C30 N4 C32 O3 -1.1(4) . . . . ?
C30 N4 C32 C33 178.7(3) . . . . ?
C30 C24 C25 C26 174.1(3) . . . . ?
C30 C24 C29 C28 -174.6(3) . . . . ?
C31 O3 C32 N4 1.8(4) . . . . ?
C31 O3 C32 C33 -178.0(3) . . . . ?
C32 O3 C31 C30 -1.6(3) . . . . ?
C32 N4 C30 C24 -125.0(3) . . . . ?
C32 N4 C30 C31 -0.1(3) . . . . ?
C32 C33 C34 C35 179.3(3) . . . . ?
C33 N5 C37 C36 0.2(4) . . . . ?
C33 N5 C37 C38 -178.1(2) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 N5 -0.5(5) . . . . ?
C35 C36 C37 C38 177.6(3) . . . . ?
C36 C37 C38 O4 0.5(4) . . . . ?
C36 C37 C38 N6 -176.2(3) . . . . ?
C37 N5 C33 C32 -179.4(2) . . . . ?
C37 N5 C33 C34 0.1(4) . . . . ?
C38 O4 C39 C40 12.0(3) . . . . ?
C38 N6 C40 C39 11.2(3) . . . . ?
C38 N6 C40 C41 135.4(3) . . . . ?
C39 O4 C38 N6 -5.5(4) . . . . ?
C39 O4 C38 C37 177.7(3) . . . . ?
C39 C40 C41 C42 -125.1(3) . . . . ?
C39 C40 C41 C46 59.0(4) . . . . ?
C40 N6 C38 O4 -4.0(3) . . . . ?
C40 N6 C38 C37 172.7(2) . . . . ?
C40 C41 C42 C43 -176.7(3) . . . . ?
C40 C41 C46 C45 176.6(3) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C41 C46 C45 0.6(5) . . . . ?
C42 C43 C44 C45 -0.3(5) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
C47 C48 C49 C50 -0.1(4) . . . . ?
C48 C47 C52 C51 0.2(4) . . . . ?
C48 C47 B1 C53 -84.3(3) . . . . ?
C48 C47 B1 C59 155.3(2) . . . . ?
C48 C47 B1 C65 35.0(3) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C50 C51 C52 C47 -0.2(5) . . . . ?
C52 C47 C48 C49 -0.1(4) . . . . ?
C52 C47 B1 C53 88.9(3) . . . . ?
C52 C47 B1 C59 -31.4(3) . . . . ?
C52 C47 B1 C65 -151.8(2) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C54 C53 C58 C57 1.2(4) . . . . ?
C54 C53 B1 C47 15.1(4) . . . . ?
C54 C53 B1 C59 133.7(3) . . . . ?
C54 C53 B1 C65 -104.1(3) . . . . ?
C54 C55 C56 C57 0.3(5) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C56 C57 C58 C53 -0.6(5) . . . . ?
C58 C53 C54 C55 -1.0(4) . . . . ?
C58 C53 B1 C47 -167.4(2) . . . . ?
C58 C53 B1 C59 -48.8(3) . . . . ?
C58 C53 B1 C65 73.4(3) . . . . ?
C59 C60 C61 C62 0.0(5) . . . . ?
C60 C59 C64 C63 -1.6(4) . . . . ?
C60 C59 B1 C47 100.9(3) . . . . ?
C60 C59 B1 C53 -18.1(4) . . . . ?
C60 C59 B1 C65 -139.5(2) . . . . ?
C60 C61 C62 C63 -1.2(5) . . . . ?
C61 C62 C63 C64 1.0(5) . . . . ?
C62 C63 C64 C59 0.5(5) . . . . ?
C64 C59 C60 C61 1.3(4) . . . . ?
C64 C59 B1 C47 -74.4(3) . . . . ?
C64 C59 B1 C53 166.7(3) . . . . ?
C64 C59 B1 C65 45.2(3) . . . . ?
C65 C66 C67 C68 1.5(4) . . . . ?
C66 C65 C70 C69 -2.7(4) . . . . ?
C66 C65 B1 C47 -131.9(2) . . . . ?
C66 C65 B1 C53 -13.1(3) . . . . ?
C66 C65 B1 C59 109.3(3) . . . . ?
C66 C67 C68 C69 -2.0(4) . . . . ?
C67 C68 C69 C70 0.2(4) . . . . ?
C68 C69 C70 C65 2.2(4) . . . . ?
C70 C65 C66 C67 0.8(4) . . . . ?
C70 C65 B1 C47 46.3(3) . . . . ?
C70 C65 B1 C53 165.1(2) . . . . ?
C70 C65 B1 C59 -72.5(3) . . . . ?
B1 C47 C48 C49 173.6(3) . . . . ?
B1 C47 C52 C51 -173.5(3) . . . . ?
B1 C53 C54 C55 176.6(3) . . . . ?
B1 C53 C58 C57 -176.5(3) . . . . ?
B1 C59 C60 C61 -174.2(3) . . . . ?
B1 C59 C64 C63 174.1(3) . . . . ?
B1 C65 C66 C67 179.2(2) . . . . ?
B1 C65 C70 C69 179.0(2) . . . . ?
C71 C72 C73 C74 -1.4(5) . . . . ?
C72 C71 C76 C75 -1.4(4) . . . . ?
C72 C71 B2 C77 -42.1(3) . . . . ?
C72 C71 B2 C83 78.2(3) . . . . ?
C72 C71 B2 C89 -164.3(3) . . . . ?
C72 C73 C74 C75 -0.8(5) . . . . ?
C73 C74 C75 C76 1.8(5) . . . . ?
C74 C75 C76 C71 -0.7(5) . . . . ?
C76 C71 C72 C73 2.4(5) . . . . ?
C76 C71 B2 C77 140.5(3) . . . . ?
C76 C71 B2 C83 -99.3(3) . . . . ?
C76 C71 B2 C89 18.3(4) . . . . ?
C77 C78 C79 C80 1.7(7) . . . . ?
C78 C77 C82 C81 -0.1(5) . . . . ?
C78 C77 B2 C71 -49.0(4) . . . . ?
C78 C77 B2 C83 -168.3(3) . . . . ?
C78 C77 B2 C89 73.5(4) . . . . ?
C78 C79 C80 C81 -0.5(7) . . . . ?
C79 C80 C81 C82 -0.9(6) . . . . ?
C80 C81 C82 C77 1.2(5) . . . . ?
C82 C77 C78 C79 -1.4(6) . . . . ?
C82 C77 B2 C71 131.3(3) . . . . ?
C82 C77 B2 C83 12.0(4) . . . . ?
C82 C77 B2 C89 -106.3(3) . . . . ?
C83 C84 C85 C86 0.8(5) . . . . ?
C84 C83 C88 C87 -1.7(4) . . . . ?
C84 C83 B2 C71 -4.7(4) . . . . ?
C84 C83 B2 C77 113.4(3) . . . . ?
C84 C83 B2 C89 -125.5(3) . . . . ?
C84 C85 C86 C87 -1.7(4) . . . . ?
C85 C86 C87 C88 0.9(5) . . . . ?
C86 C87 C88 C83 0.9(5) . . . . ?
C88 C83 C84 C85 0.9(4) . . . . ?
C88 C83 B2 C71 173.7(2) . . . . ?
C88 C83 B2 C77 -68.3(3) . . . . ?
C88 C83 B2 C89 52.8(3) . . . . ?
C89 C90 C91 C92 -0.5(6) . . . . ?
C90 C89 C94 C93 -2.3(5) . . . . ?
C90 C89 B2 C71 108.6(3) . . . . ?
C90 C89 B2 C77 -11.2(4) . . . . ?
C90 C89 B2 C83 -132.1(3) . . . . ?
C90 C91 C92 C93 -0.3(6) . . . . ?
C91 C92 C93 C94 -0.3(6) . . . . ?
C92 C93 C94 C89 1.6(6) . . . . ?
C94 C89 C90 C91 1.7(5) . . . . ?
C94 C89 B2 C71 -73.4(4) . . . . ?
C94 C89 B2 C77 166.8(3) . . . . ?
C94 C89 B2 C83 45.9(4) . . . . ?
B2 C71 C72 C73 -175.3(3) . . . . ?
B2 C71 C76 C75 176.2(3) . . . . ?
B2 C77 C78 C79 178.9(4) . . . . ?
B2 C77 C82 C81 179.7(3) . . . . ?
B2 C83 C84 C85 179.3(3) . . . . ?
B2 C83 C88 C87 179.8(3) . . . . ?
B2 C89 C90 C91 179.8(3) . . . . ?
B2 C89 C94 C93 179.5(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.245 0.610 0.216 294 59 'MeCN Et2O'
2 0.255 0.110 1.284 295 59 'MeCN Et2O'
3 0.745 0.890 0.716 295 58 'MeCN Et2O'
4 0.755 0.390 0.784 295 58 'MeCN Et2O'
