#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:02:09 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571755.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_1571755
loop_
_publ_author_name
'Li, Wei'
'Yu, Jing'
'Wang, Jing'
'Fan, Xuejing'
'Xu, Ximing'
'Wang, Hui'
'Xiong, Ying'
'Li, Xinyu'
'Zhang, Xiaomin'
'Zhang, Qianer'
'Qi, Xin'
'Pigeon, Pascal'
'Gu, Qing'
'Bruno-Colmenarez, Julia'
'Jaouen, Gérard'
'McGlinchey, Michael J.'
'Qiu, Xue'
'You, Shu-Li'
'Li, Jing'
'Wang, Yong'
_publ_section_title
;
 How does ferrocene correlate with ferroptosis? Multiple approaches to
 explore ferrocene-appended GPX4 inhibitors as anticancer agents.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              10477
_journal_page_last               10490
_journal_paper_doi               10.1039/d4sc02002b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C30 H27 Cl Fe N2 O3'
_chemical_formula_weight         554.83
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.242(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.7467(5)
_cell_length_b                   13.7604(3)
_cell_length_c                   19.3018(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5230.4(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16531
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.693
_diffrn_reflns_theta_min         3.919
_exptl_absorpt_coefficient_mu    5.845
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             2304
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0416P)²+8.4356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4046
_reflns_number_total             4711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02002b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1571755--1571757.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571755
_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.
;
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
Fe1 Fe 0.45524(2) 0.64866(3) 0.38376(2) 0.04331(14) Uani 1 1 d . . . . .
Cl1 Cl 0.19569(6) 0.35268(7) 0.21968(5) 0.0880(3) Uani 1 1 d . . . . .
O1 O 0.35993(13) 0.51970(16) 0.55979(11) 0.0663(6) Uani 1 1 d . . . . .
O2 O 0.19915(10) 0.64035(15) 0.51114(11) 0.0574(5) Uani 1 1 d . . . . .
O3 O 0.23238(13) 0.18655(15) 0.30324(11) 0.0672(6) Uani 1 1 d . . . . .
N1 N 0.35649(14) 0.6831(2) 0.56224(13) 0.0555(6) Uani 1 1 d . . . . .
N2 N 0.25760(11) 0.53736(16) 0.44633(11) 0.0434(5) Uani 1 1 d . . . . .
C1 C 0.45266(19) 0.7873(3) 0.4176(2) 0.0720(11) Uani 1 1 d . . . . .
C2 C 0.47886(19) 0.7855(3) 0.3533(2) 0.0658(9) Uani 1 1 d . . . . .
C3 C 0.53682(19) 0.7289(3) 0.3578(2) 0.0768(11) Uani 1 1 d . . . . .
C4 C 0.5471(2) 0.6946(3) 0.4254(3) 0.0879(14) Uani 1 1 d . . . . .
C5 C 0.4948(3) 0.7319(4) 0.4626(2) 0.0874(14) Uani 1 1 d D . . . .
C6 C 0.36978(13) 0.57462(19) 0.40538(13) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.36674(15) 0.6011(2) 0.33404(14) 0.0484(6) Uani 1 1 d . . . . .
C8 C 0.42264(17) 0.5587(2) 0.30397(17) 0.0600(8) Uani 1 1 d . . . . .
C9 C 0.46040(17) 0.5062(2) 0.35566(19) 0.0624(8) Uani 1 1 d . . . . .
C10 C 0.42849(15) 0.5150(2) 0.41845(17) 0.0503(7) Uani 1 1 d . . . . .
C11 C 0.31808(13) 0.6018(2) 0.45513(13) 0.0414(6) Uani 1 1 d . . . . .
C12 C 0.34690(13) 0.5971(2) 0.53149(14) 0.0470(6) Uani 1 1 d . . . . .
C13 C 0.3816(2) 0.6915(3) 0.63538(18) 0.0677(9) Uani 1 1 d . . . . .
C14 C 0.3649(3) 0.7876(3) 0.66336(19) 0.0753(11) Uani 1 1 d . . . . .
C15 C 0.39398(17) 0.8087(3) 0.73642(15) 0.0603(8) Uani 1 1 d . . . . .
C16 C 0.4035(2) 0.7368(3) 0.78670(18) 0.0708(9) Uani 1 1 d . . . . .
C17 C 0.4290(2) 0.7602(3) 0.85324(19) 0.0772(10) Uani 1 1 d . . . . .
C18 C 0.4448(2) 0.8534(4) 0.8705(2) 0.0853(12) Uani 1 1 d . . . . .
C19 C 0.4358(2) 0.9249(4) 0.8221(2) 0.0903(13) Uani 1 1 d . . . . .
C20 C 0.4104(2) 0.9026(3) 0.7548(2) 0.0747(10) Uani 1 1 d . . . . .
C21 C 0.20177(14) 0.5654(2) 0.47732(14) 0.0460(6) Uani 1 1 d . . . . .
C22 C 0.14309(15) 0.5016(2) 0.46635(17) 0.0576(7) Uani 1 1 d . . . . .
C23 C 0.0936(2) 0.4548(3) 0.4576(2) 0.0840(12) Uani 1 1 d . . . . .
C24 C 0.25823(13) 0.44697(19) 0.40899(14) 0.0444(6) Uani 1 1 d . . . . .
C25 C 0.23339(15) 0.4444(2) 0.33992(15) 0.0501(7) Uani 1 1 d . . . . .
C26 C 0.22668(16) 0.3556(2) 0.30632(15) 0.0531(7) Uani 1 1 d . . . . .
C27 C 0.24335(15) 0.2692(2) 0.34036(15) 0.0517(7) Uani 1 1 d . . . . .
C28 C 0.27095(17) 0.2737(2) 0.40850(16) 0.0555(7) Uani 1 1 d . . . . .
C29 C 0.27863(16) 0.3626(2) 0.44250(15) 0.0525(7) Uani 1 1 d . . . . .
C30 C 0.2424(3) 0.0972(3) 0.3387(2) 0.0776(11) Uani 1 1 d . . . . .
H1 H 0.416(2) 0.818(3) 0.425(2) 0.095(14) Uiso 1 1 d . . . . .
H1A H 0.3410(17) 0.732(3) 0.5399(17) 0.063(10) Uiso 1 1 d . . . . .
H2 H 0.459(2) 0.813(3) 0.313(2) 0.093(13) Uiso 1 1 d . . . . .
H3 H 0.559(2) 0.715(3) 0.318(2) 0.107(15) Uiso 1 1 d . . . . .
H4 H 0.577(3) 0.653(4) 0.439(3) 0.13(2) Uiso 1 1 d . . . . .
H5 H 0.492(2) 0.716(3) 0.5079(12) 0.113(16) Uiso 1 1 d D . . . .
H7 H 0.3317(18) 0.641(2) 0.3130(18) 0.069(10) Uiso 1 1 d . . . . .
H8 H 0.4302(18) 0.565(3) 0.255(2) 0.080(11) Uiso 1 1 d . . . . .
H9 H 0.5005(18) 0.474(3) 0.3508(17) 0.072(11) Uiso 1 1 d . . . . .
H10 H 0.4437(16) 0.487(3) 0.4602(17) 0.065(10) Uiso 1 1 d . . . . .
H11 H 0.3013(12) 0.6669(19) 0.4439(12) 0.031(6) Uiso 1 1 d . . . . .
H13A H 0.430(2) 0.683(3) 0.638(2) 0.100(14) Uiso 1 1 d . . . . .
H13B H 0.361(3) 0.639(4) 0.662(3) 0.127(19) Uiso 1 1 d . . . . .
H14A H 0.381(2) 0.839(3) 0.627(3) 0.118(17) Uiso 1 1 d . . . . .
H14B H 0.316(2) 0.784(3) 0.659(2) 0.102(15) Uiso 1 1 d . . . . .
H16 H 0.393(2) 0.669(3) 0.778(2) 0.085(12) Uiso 1 1 d . . . . .
H17 H 0.433(2) 0.708(3) 0.887(2) 0.105(15) Uiso 1 1 d . . . . .
H18 H 0.467(2) 0.872(3) 0.918(2) 0.112(15) Uiso 1 1 d . . . . .
H19 H 0.443(2) 0.995(4) 0.833(2) 0.119(16) Uiso 1 1 d . . . . .
H20 H 0.4061(18) 0.950(3) 0.7194(19) 0.080(12) Uiso 1 1 d . . . . .
H23 H 0.057(2) 0.415(3) 0.450(2) 0.112(16) Uiso 1 1 d . . . . .
H25 H 0.2208(17) 0.505(3) 0.3161(18) 0.072(10) Uiso 1 1 d . . . . .
H28 H 0.2854(18) 0.217(3) 0.4328(18) 0.075(11) Uiso 1 1 d . . . . .
H29 H 0.2959(18) 0.366(2) 0.4934(19) 0.071(10) Uiso 1 1 d . . . . .
H30A H 0.2307(18) 0.049(3) 0.3075(19) 0.072(10) Uiso 1 1 d . . . . .
H30B H 0.288(2) 0.088(3) 0.356(2) 0.086(14) Uiso 1 1 d . . . . .
H30C H 0.217(2) 0.095(3) 0.382(3) 0.114(16) Uiso 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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
C5 Fe1 C1 40.21(18) . . ?
C5 Fe1 C4 40.4(2) . . ?
C1 Fe1 C4 67.71(18) . . ?
C5 Fe1 C2 66.93(17) . . ?
C1 Fe1 C2 39.77(16) . . ?
C4 Fe1 C2 67.00(17) . . ?
C5 Fe1 C7 144.00(18) . . ?
C1 Fe1 C7 114.47(15) . . ?
C4 Fe1 C7 175.06(19) . . ?
C2 Fe1 C7 111.55(14) . . ?
C5 Fe1 C9 136.32(19) . . ?
C1 Fe1 C9 176.40(18) . . ?
C4 Fe1 C9 110.13(17) . . ?
C2 Fe1 C9 142.66(15) . . ?
C7 Fe1 C9 67.92(13) . . ?
C5 Fe1 C10 111.11(15) . . ?
C1 Fe1 C10 137.12(15) . . ?
C4 Fe1 C10 113.36(16) . . ?
C2 Fe1 C10 176.78(14) . . ?
C7 Fe1 C10 68.38(12) . . ?
C9 Fe1 C10 40.51(13) . . ?
C5 Fe1 C6 114.20(14) . . ?
C1 Fe1 C6 111.40(13) . . ?
C4 Fe1 C6 143.41(17) . . ?
C2 Fe1 C6 136.97(13) . . ?
C7 Fe1 C6 40.79(10) . . ?
C9 Fe1 C6 68.44(12) . . ?
C10 Fe1 C6 40.95(11) . . ?
C5 Fe1 C8 175.3(2) . . ?
C1 Fe1 C8 143.36(17) . . ?
C4 Fe1 C8 135.23(19) . . ?
C2 Fe1 C8 114.11(15) . . ?
C7 Fe1 C8 40.45(13) . . ?
C9 Fe1 C8 40.17(14) . . ?
C10 Fe1 C8 68.07(13) . . ?
C6 Fe1 C8 68.43(12) . . ?
C5 Fe1 C3 66.99(17) . . ?
C1 Fe1 C3 66.92(15) . . ?
C4 Fe1 C3 39.80(18) . . ?
C2 Fe1 C3 39.56(16) . . ?
C7 Fe1 C3 136.17(16) . . ?
C9 Fe1 C3 113.47(15) . . ?
C10 Fe1 C3 142.62(15) . . ?
C6 Fe1 C3 176.12(16) . . ?
C8 Fe1 C3 110.65(15) . . ?
C27 O3 C30 117.6(3) . . ?
C12 N1 C13 121.8(3) . . ?
C12 N1 H1A 117(2) . . ?
C13 N1 H1A 121(2) . . ?
C21 N2 C24 120.5(2) . . ?
C21 N2 C11 117.0(2) . . ?
C24 N2 C11 122.4(2) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 Fe1 70.9(2) . . ?
C5 C1 Fe1 69.8(2) . . ?
C2 C1 H1 123(3) . . ?
C5 C1 H1 130(3) . . ?
Fe1 C1 H1 125(3) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 Fe1 69.4(2) . . ?
C3 C2 Fe1 70.6(2) . . ?
C1 C2 H2 125(3) . . ?
C3 C2 H2 126(3) . . ?
Fe1 C2 H2 122(3) . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 Fe1 69.9(2) . . ?
C4 C3 Fe1 69.5(2) . . ?
C2 C3 H3 120(3) . . ?
C4 C3 H3 131(3) . . ?
Fe1 C3 H3 121(3) . . ?
C3 C4 C5 107.2(4) . . ?
C3 C4 Fe1 70.7(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
C3 C4 H4 124(4) . . ?
C5 C4 H4 128(4) . . ?
Fe1 C4 H4 120(4) . . ?
C1 C5 C4 108.2(4) . . ?
C1 C5 Fe1 70.0(2) . . ?
C4 C5 Fe1 70.4(2) . . ?
C1 C5 H5 131(3) . . ?
C4 C5 H5 121(3) . . ?
Fe1 C5 H5 123(3) . . ?
C7 C6 C10 107.1(3) . . ?
C7 C6 C11 125.0(2) . . ?
C10 C6 C11 127.8(2) . . ?
C7 C6 Fe1 69.52(15) . . ?
C10 C6 Fe1 69.50(15) . . ?
C11 C6 Fe1 128.21(18) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 Fe1 69.93(18) . . ?
C6 C7 Fe1 69.69(15) . . ?
C8 C7 H7 129(2) . . ?
C6 C7 H7 123(2) . . ?
Fe1 C7 H7 126(2) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 69.78(19) . . ?
C7 C8 Fe1 69.62(17) . . ?
C9 C8 H8 129(2) . . ?
C7 C8 H8 123(2) . . ?
Fe1 C8 H8 128(2) . . ?
C8 C9 C10 108.6(3) . . ?
C8 C9 Fe1 70.05(19) . . ?
C10 C9 Fe1 69.79(17) . . ?
C8 C9 H9 126(2) . . ?
C10 C9 H9 125(2) . . ?
Fe1 C9 H9 123(2) . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.71(18) . . ?
C6 C10 Fe1 69.55(15) . . ?
C9 C10 H10 125(2) . . ?
C6 C10 H10 127(2) . . ?
Fe1 C10 H10 126(2) . . ?
N2 C11 C6 110.9(2) . . ?
N2 C11 C12 108.7(2) . . ?
C6 C11 C12 112.4(2) . . ?
N2 C11 H11 105.4(15) . . ?
C6 C11 H11 108.9(14) . . ?
C12 C11 H11 110.3(14) . . ?
O1 C12 N1 124.0(3) . . ?
O1 C12 C11 121.2(2) . . ?
N1 C12 C11 114.8(3) . . ?
N1 C13 C14 110.8(3) . . ?
N1 C13 H13A 107(3) . . ?
C14 C13 H13A 110(3) . . ?
N1 C13 H13B 109(3) . . ?
C14 C13 H13B 111(3) . . ?
H13A C13 H13B 109(4) . . ?
C13 C14 C15 115.8(3) . . ?
C13 C14 H14A 106(3) . . ?
C15 C14 H14A 112(3) . . ?
C13 C14 H14B 100(3) . . ?
C15 C14 H14B 114(3) . . ?
H14A C14 H14B 108(4) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 119.3(3) . . ?
C16 C15 C14 122.5(3) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 117(2) . . ?
C15 C16 H16 123(2) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 122(3) . . ?
C16 C17 H17 118(3) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 122(3) . . ?
C19 C18 H18 118(3) . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 123(3) . . ?
C20 C19 H19 116(3) . . ?
C15 C20 C19 120.7(4) . . ?
C15 C20 H20 117(2) . . ?
C19 C20 H20 122(2) . . ?
O2 C21 N2 123.1(2) . . ?
O2 C21 C22 121.4(3) . . ?
N2 C21 C22 115.5(2) . . ?
C23 C22 C21 176.2(4) . . ?
C22 C23 H23 176(3) . . ?
C29 C24 C25 120.1(3) . . ?
C29 C24 N2 120.5(2) . . ?
C25 C24 N2 119.2(2) . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 121(2) . . ?
C24 C25 H25 119(2) . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 Cl1 119.1(2) . . ?
C27 C26 Cl1 119.3(2) . . ?
O3 C27 C26 116.6(3) . . ?
O3 C27 C28 125.1(3) . . ?
C26 C27 C28 118.3(3) . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 121(2) . . ?
C29 C28 H28 118(2) . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 H29 119.1(19) . . ?
C28 C29 H29 120.5(19) . . ?
O3 C30 H30A 107(2) . . ?
O3 C30 H30B 113(3) . . ?
H30A C30 H30B 109(3) . . ?
O3 C30 H30C 112(3) . . ?
H30A C30 H30C 114(3) . . ?
H30B C30 H30C 103(3) . . ?
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 C5 2.015(4) . ?
Fe1 C1 2.018(4) . ?
Fe1 C4 2.029(4) . ?
Fe1 C2 2.037(3) . ?
Fe1 C7 2.038(3) . ?
Fe1 C9 2.039(3) . ?
Fe1 C10 2.040(3) . ?
Fe1 C6 2.041(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C3 2.045(3) . ?
Cl1 C26 1.738(3) . ?
O1 C12 1.215(3) . ?
O2 C21 1.224(3) . ?
O3 C27 1.353(3) . ?
O3 C30 1.414(4) . ?
N1 C12 1.331(4) . ?
N1 C13 1.466(4) . ?
N1 H1A 0.85(3) . ?
N2 C21 1.349(3) . ?
N2 C24 1.438(3) . ?
N2 C11 1.487(3) . ?
C1 C2 1.379(5) . ?
C1 C5 1.386(6) . ?
C1 H1 0.85(4) . ?
C2 C3 1.382(5) . ?
C2 H2 0.93(4) . ?
C3 C4 1.387(6) . ?
C3 H3 0.93(4) . ?
C4 C5 1.397(7) . ?
C4 H4 0.85(5) . ?
C5 H5 0.909(19) . ?
C6 C7 1.421(4) . ?
C6 C10 1.427(4) . ?
C6 C11 1.500(4) . ?
C7 C8 1.411(4) . ?
C7 H7 0.95(3) . ?
C8 C9 1.402(5) . ?
C8 H8 0.96(4) . ?
C9 C10 1.412(5) . ?
C9 H9 0.92(4) . ?
C10 H10 0.92(3) . ?
C11 C12 1.542(4) . ?
C11 H11 0.97(3) . ?
C13 C14 1.474(5) . ?
C13 H13A 0.95(5) . ?
C13 H13B 0.99(5) . ?
C14 C15 1.511(4) . ?
C14 H14A 1.06(5) . ?
C14 H14B 0.97(5) . ?
C15 C20 1.372(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.97(4) . ?
C17 C18 1.355(6) . ?
C17 H17 0.96(4) . ?
C18 C19 1.359(6) . ?
C18 H18 1.03(5) . ?
C19 C20 1.392(5) . ?
C19 H19 1.00(5) . ?
C20 H20 0.94(4) . ?
C21 C22 1.456(4) . ?
C22 C23 1.172(5) . ?
C23 H23 0.90(5) . ?
C24 C29 1.374(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.97(4) . ?
C26 C27 1.386(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.391(4) . ?
C28 H28 0.95(4) . ?
C29 H29 1.02(4) . ?
C30 H30A 0.91(4) . ?
C30 H30B 0.96(4) . ?
C30 H30C 1.02(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O2 0.85(3) 2.13(4) 2.981(4) 177(3) 7_566 yes
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
C5 C1 C2 C3 0.3(4) . . . . ?
Fe1 C1 C2 C3 -59.9(3) . . . . ?
C5 C1 C2 Fe1 60.3(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
Fe1 C2 C3 C4 -59.0(3) . . . . ?
C1 C2 C3 Fe1 59.2(2) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
Fe1 C3 C4 C5 -59.9(3) . . . . ?
C2 C3 C4 Fe1 59.3(3) . . . . ?
C2 C1 C5 C4 -0.7(4) . . . . ?
Fe1 C1 C5 C4 60.2(3) . . . . ?
C2 C1 C5 Fe1 -61.0(2) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
Fe1 C4 C5 C1 -60.0(3) . . . . ?
C3 C4 C5 Fe1 60.9(3) . . . . ?
C10 C6 C7 C8 -0.1(3) . . . . ?
C11 C6 C7 C8 -177.5(2) . . . . ?
Fe1 C6 C7 C8 59.5(2) . . . . ?
C10 C6 C7 Fe1 -59.59(19) . . . . ?
C11 C6 C7 Fe1 123.0(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 59.3(2) . . . . ?
C6 C7 C8 Fe1 -59.33(19) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
Fe1 C8 C9 C10 59.3(2) . . . . ?
C7 C8 C9 Fe1 -59.2(2) . . . . ?
C8 C9 C10 C6 -0.2(4) . . . . ?
Fe1 C9 C10 C6 59.3(2) . . . . ?
C8 C9 C10 Fe1 -59.5(2) . . . . ?
C7 C6 C10 C9 0.2(3) . . . . ?
C11 C6 C10 C9 177.5(3) . . . . ?
Fe1 C6 C10 C9 -59.4(2) . . . . ?
C7 C6 C10 Fe1 59.60(19) . . . . ?
C11 C6 C10 Fe1 -123.1(3) . . . . ?
C21 N2 C11 C6 -166.9(2) . . . . ?
C24 N2 C11 C6 15.5(3) . . . . ?
C21 N2 C11 C12 69.1(3) . . . . ?
C24 N2 C11 C12 -108.5(3) . . . . ?
C7 C6 C11 N2 79.6(3) . . . . ?
C10 C6 C11 N2 -97.3(3) . . . . ?
Fe1 C6 C11 N2 170.04(17) . . . . ?
C7 C6 C11 C12 -158.5(3) . . . . ?
C10 C6 C11 C12 24.6(4) . . . . ?
Fe1 C6 C11 C12 -68.1(3) . . . . ?
C13 N1 C12 O1 -2.6(5) . . . . ?
C13 N1 C12 C11 178.1(3) . . . . ?
N2 C11 C12 O1 52.3(3) . . . . ?
C6 C11 C12 O1 -70.8(3) . . . . ?
N2 C11 C12 N1 -128.3(3) . . . . ?
C6 C11 C12 N1 108.5(3) . . . . ?
C12 N1 C13 C14 -159.7(4) . . . . ?
N1 C13 C14 C15 -174.4(4) . . . . ?
C13 C14 C15 C20 148.7(4) . . . . ?
C13 C14 C15 C16 -32.7(6) . . . . ?
C20 C15 C16 C17 -0.2(6) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C16 C15 C20 C19 -0.1(6) . . . . ?
C14 C15 C20 C19 178.5(4) . . . . ?
C18 C19 C20 C15 0.2(7) . . . . ?
C24 N2 C21 O2 178.1(3) . . . . ?
C11 N2 C21 O2 0.5(4) . . . . ?
C24 N2 C21 C22 -3.6(4) . . . . ?
C11 N2 C21 C22 178.7(2) . . . . ?
C21 N2 C24 C29 -89.7(3) . . . . ?
C11 N2 C24 C29 87.8(3) . . . . ?
C21 N2 C24 C25 85.7(3) . . . . ?
C11 N2 C24 C25 -96.8(3) . . . . ?
C29 C24 C25 C26 2.8(4) . . . . ?
N2 C24 C25 C26 -172.6(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C24 C25 C26 Cl1 -179.9(2) . . . . ?
C30 O3 C27 C26 -173.7(4) . . . . ?
C30 O3 C27 C28 7.7(5) . . . . ?
C25 C26 C27 O3 177.6(3) . . . . ?
Cl1 C26 C27 O3 -1.7(4) . . . . ?
C25 C26 C27 C28 -3.7(5) . . . . ?
Cl1 C26 C27 C28 177.0(2) . . . . ?
O3 C27 C28 C29 -178.5(3) . . . . ?
C26 C27 C28 C29 2.9(5) . . . . ?
C25 C24 C29 C28 -3.6(4) . . . . ?
N2 C24 C29 C28 171.8(3) . . . . ?
C27 C28 C29 C24 0.7(5) . . . . ?
