#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:58:48 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705187.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_7705187
loop_
_publ_author_name
'Liang, Qiuming'
'Lin, Jack H.'
'DeMuth, Joshua C.'
'Neidig, Michael L.'
'Song, Datong'
_publ_section_title
;
 Syntheses and characterizations of iron complexes of bulky
 o-phenylenediamide ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12287
_journal_page_last               12297
_journal_paper_doi               10.1039/d0dt02087g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H38 Cl2 Fe N2, C4 H10 O'
_chemical_formula_sum            'C34 H48 Cl2 Fe N2 O'
_chemical_formula_weight         627.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2114(4)
_cell_length_b                   17.4996(9)
_cell_length_c                   10.2150(6)
_cell_measurement_reflns_used    12454
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      2.429
_cell_volume                     1707.30(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12468
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0437
_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)+(0.0348P)²+0.9936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2945
_reflns_number_total             4044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02087g2.cif
_cod_data_source_block           wl311
_cod_depositor_comments
'Adding full bibliography for 7705182--7705191.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7705187
_shelx_shelxl_version_number     2016/6
_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.37080(4) 0.250000 0.45734(5) 0.01769(13) Uani 1 2 d S T P . .
Cl1 Cl 0.32705(9) 0.250000 0.23130(10) 0.0348(2) Uani 1 2 d S T P . .
N1 N 0.25512(17) 0.32337(10) 0.51403(19) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.1453(2) 0.29184(11) 0.5338(2) 0.0148(4) Uani 1 1 d . . . . .
Cl2 Cl 0.59332(8) 0.250000 0.59092(10) 0.0280(2) Uani 1 2 d S T P . .
C2 C 0.0347(2) 0.33108(12) 0.5586(2) 0.0189(5) Uani 1 1 d . . . . .
H2 H 0.033289 0.385353 0.559532 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0690(2) 0.29085(12) 0.5808(2) 0.0213(5) Uani 1 1 d . . . . .
H3 H -0.143021 0.317463 0.596754 0.026 Uiso 1 1 calc R U . . .
C4 C 0.2810(2) 0.40475(12) 0.5334(2) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.3682(2) 0.42940(12) 0.6664(3) 0.0218(5) Uani 1 1 d . . . . .
C6 C 0.4025(3) 0.50687(13) 0.6817(3) 0.0316(6) Uani 1 1 d . . . . .
H6 H 0.459529 0.525760 0.770838 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3553(3) 0.55656(14) 0.5701(3) 0.0387(7) Uani 1 1 d . . . . .
H7 H 0.382263 0.608786 0.581990 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2690(3) 0.53049(14) 0.4415(3) 0.0338(6) Uani 1 1 d . . . . .
H8 H 0.236665 0.565417 0.365555 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2278(2) 0.45413(13) 0.4194(3) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.4222(2) 0.37592(14) 0.7909(3) 0.0271(5) Uani 1 1 d . . . . .
H10 H 0.409385 0.322514 0.753728 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5776(3) 0.38672(17) 0.8740(3) 0.0429(7) Uani 1 1 d . . . . .
H11A H 0.630131 0.385036 0.810141 0.064 Uiso 1 1 calc R U . . .
H11B H 0.610328 0.345793 0.943428 0.064 Uiso 1 1 calc R U . . .
H11C H 0.592410 0.436273 0.921682 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3367(3) 0.38369(18) 0.8861(3) 0.0446(7) Uani 1 1 d . . . . .
H12A H 0.343936 0.436159 0.921475 0.067 Uiso 1 1 calc R U . . .
H12B H 0.372897 0.348200 0.964957 0.067 Uiso 1 1 calc R U . . .
H12C H 0.238445 0.371687 0.833011 0.067 Uiso 1 1 calc R U . . .
C13 C 0.1268(3) 0.42841(14) 0.2777(3) 0.0305(6) Uani 1 1 d . . . . .
H13 H 0.114843 0.371828 0.281540 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1809(3) 0.44540(18) 0.1593(3) 0.0458(8) Uani 1 1 d . . . . .
H14A H 0.117059 0.423239 0.071951 0.069 Uiso 1 1 calc R U . . .
H14B H 0.274316 0.423047 0.181657 0.069 Uiso 1 1 calc R U . . .
H14C H 0.186208 0.500823 0.148354 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0175(3) 0.46567(19) 0.2464(3) 0.0512(8) Uani 1 1 d . . . . .
H15A H -0.009314 0.521136 0.238464 0.077 Uiso 1 1 calc R U . . .
H15B H -0.051852 0.454213 0.322504 0.077 Uiso 1 1 calc R U . . .
H15C H -0.083412 0.445422 0.158219 0.077 Uiso 1 1 calc R U . . .
O1 O 0.8159(13) 0.250000 0.0771(13) 0.029(6) Uani 0.5 2 d S T P A 1
C16 C 0.819(3) 0.250000 0.213(3) 0.034(4) Uani 0.5 2 d S T P A 1
H16A H 0.870291 0.294140 0.259821 0.041 Uiso 0.25 1 d R U P A 1
H16B H 0.870291 0.205860 0.259821 0.041 Uiso 0.25 1 d R U P A 1
C17 C 0.675(4) 0.250000 0.223(3) 0.056(7) Uani 0.5 2 d S T P A 1
H17A H 0.688891 0.250000 0.320944 0.084 Uiso 0.5 2 d R U P A 1
H17B H 0.622949 0.294790 0.179874 0.084 Uiso 0.25 1 d R U P A 1
H17C H 0.622949 0.205210 0.179874 0.084 Uiso 0.25 1 d R U P A 1
C18 C 0.943(3) 0.250000 0.054(2) 0.045(5) Uani 0.5 2 d S T P A 1
H18A H 0.995584 0.205780 0.098650 0.054 Uiso 0.25 1 d R U P A 1
H18B H 0.995584 0.294220 0.098650 0.054 Uiso 0.25 1 d R U P A 1
C19 C 0.933(3) 0.250000 -0.087(3) 0.054(10) Uani 0.5 2 d S T P A 1
H19A H 1.025484 0.250000 -0.092399 0.082 Uiso 0.5 2 d R U P A 1
H19B H 0.883734 0.205210 -0.132679 0.082 Uiso 0.25 1 d R U P A 1
H19C H 0.883734 0.294790 -0.132679 0.082 Uiso 0.25 1 d R U P A 1
O1A O 0.8193(16) 0.229(2) 0.0804(16) 0.029(6) Uani 0.25 1 d . . P B 2
C16A C 0.798(3) 0.228(2) 0.195(3) 0.034(4) Uani 0.25 1 d . . P B 2
H16C H 0.838027 0.275566 0.237672 0.041 Uiso 0.25 1 d R U P B 2
H16D H 0.859687 0.188576 0.246652 0.041 Uiso 0.25 1 d R U P B 2
C17A C 0.698(4) 0.222(3) 0.234(3) 0.056(7) Uani 0.25 1 d . . P B 2
H17D H 0.718483 0.223945 0.332804 0.084 Uiso 0.25 1 d R U P B 2
H17E H 0.634643 0.262335 0.188773 0.084 Uiso 0.25 1 d R U P B 2
H17F H 0.656753 0.173575 0.197943 0.084 Uiso 0.25 1 d R U P B 2
C18A C 0.917(3) 0.222(2) 0.042(2) 0.045(5) Uani 0.25 1 d . . P B 2
H18C H 0.976324 0.183336 0.099707 0.054 Uiso 0.25 1 d R U P B 2
H18D H 0.960585 0.269786 0.080627 0.054 Uiso 0.25 1 d R U P B 2
C19A C 0.945(3) 0.222(3) -0.073(3) 0.054(10) Uani 0.25 1 d . . P B 2
H19D H 1.043626 0.225910 -0.056114 0.082 Uiso 0.25 1 d R U P B 2
H19E H 0.911927 0.172920 -0.114864 0.082 Uiso 0.25 1 d R U P B 2
H19F H 0.895757 0.261700 -0.134454 0.082 Uiso 0.25 1 d R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
N1 Fe1 N1 81.57(10) . 4_565 ?
N1 Fe1 Cl1 113.00(6) . . ?
N1 Fe1 Cl1 113.00(6) 4_565 . ?
N1 Fe1 Cl2 114.47(6) . . ?
N1 Fe1 Cl2 114.47(6) 4_565 . ?
Cl1 Fe1 Cl2 115.77(4) . . ?
C1 N1 C4 120.71(17) . . ?
C1 N1 Fe1 113.66(13) . . ?
C4 N1 Fe1 125.63(13) . . ?
N1 C1 C2 126.47(19) . . ?
N1 C1 C1 114.55(11) . 4_565 ?
C2 C1 C1 118.94(12) . 4_565 ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C3 121.28(13) . 4_565 ?
C2 C3 H3 119.4 . . ?
C3 C3 H3 119.4 4_565 . ?
C9 C4 C5 122.9(2) . . ?
C9 C4 N1 119.7(2) . . ?
C5 C4 N1 117.20(19) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C10 120.2(2) . . ?
C4 C5 C10 122.69(19) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 116.9(2) . . ?
C8 C9 C13 120.1(2) . . ?
C4 C9 C13 123.0(2) . . ?
C5 C10 C11 112.8(2) . . ?
C5 C10 C12 111.0(2) . . ?
C11 C10 C12 110.6(2) . . ?
C5 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.5(2) . . ?
C9 C13 C15 110.5(2) . . ?
C14 C13 C15 110.0(2) . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O1 C18 118.4(19) . . ?
O1 C16 C17 113(3) . . ?
O1 C16 H16A 108.7 . . ?
C17 C16 H16A 109.5 . . ?
O1 C16 H16B 108.7 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 107.1 . . ?
C16 C17 H17A 106.2 . . ?
C16 C17 H17B 111.1 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 111.1 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17E 123(6) . 4_565 ?
H17A C17 H17E 122.0 . 4_565 ?
H17B C17 H17E 81.2 . 4_565 ?
H17C C17 H17E 28.2 . 4_565 ?
O1 C18 C19 116(2) . . ?
O1 C18 H18A 108.5 . . ?
C19 C18 H18A 108.0 . . ?
O1 C18 H18B 108.5 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.2 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19F 133(5) . 4_565 ?
H19A C19 H19F 110.6 . 4_565 ?
H19B C19 H19F 33.9 . 4_565 ?
H19C C19 H19F 77.8 . 4_565 ?
O1A O1A C18A 95(3) 4_565 . ?
O1A O1A C16A 90(3) 4_565 . ?
C18A O1A C16A 137(3) . . ?
C16A C16A C17A 95(3) 4_565 . ?
C16A C16A O1A 90(3) 4_565 . ?
C17A C16A O1A 138(3) . . ?
C16A C16A H16C 30.2 4_565 . ?
C17A C16A H16C 101.4 . . ?
O1A C16A H16C 103.3 . . ?
O1A C16A H16C 76.1 4_565 . ?
C17A C16A H16C 66.1 4_565 . ?
C16A C16A H16D 136.2 4_565 . ?
C17A C16A H16D 102.5 . . ?
O1A C16A H16D 102.8 . . ?
O1A C16A H16D 123.8 4_565 . ?
C17A C16A H16D 130.5 4_565 . ?
H16C C16A H16D 106.3 . . ?
H16A C16A H16B 81.3 4_565 4_565 ?
C17A C17A C16A 85(3) 4_565 . ?
C17A C17A H17D 87.9 4_565 . ?
C16A C17A H17D 116.7 . . ?
C16A C17A H17D 110.3 4_565 . ?
C17A C17A H17E 42.6 4_565 . ?
C16A C17A H17E 106.3 . . ?
C16A C17A H17E 81.6 4_565 . ?
H17D C17A H17E 109.5 . . ?
C17A C17A H17F 151.9 4_565 . ?
C16A C17A H17F 105.2 . . ?
C16A C17A H17F 131.7 4_565 . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
H17B C17A H17C 79.6 4_565 4_565 ?
H17B C17A H17E 43.7 4_565 4_565 ?
H17C C17A H17E 35.9 4_565 4_565 ?
C18A C18A O1A 85(3) 4_565 . ?
C18A C18A C19A 91(3) 4_565 . ?
O1A C18A C19A 140(3) . . ?
C18A C18A H18C 135.1 4_565 . ?
O1A C18A H18C 106.9 . . ?
C19A C18A H18C 104.3 . . ?
O1A C18A H18C 126.6 4_565 . ?
C19A C18A H18C 128.9 4_565 . ?
C18A C18A H18D 29.8 4_565 . ?
O1A C18A H18D 96.2 . . ?
C19A C18A H18D 98.8 . . ?
O1A C18A H18D 69.3 4_565 . ?
C19A C18A H18D 66.1 4_565 . ?
H18C C18A H18D 105.3 . . ?
H18A C18A H18B 77.0 4_565 4_565 ?
C19A C19A C18A 89(3) 4_565 . ?
C19A C19A H19D 85.4 4_565 . ?
C18A C19A H19D 113.0 . . ?
C18A C19A H19D 105.4 4_565 . ?
C19A C19A H19E 152.4 4_565 . ?
C18A C19A H19E 104.7 . . ?
C18A C19A H19E 136.9 4_565 . ?
H19D C19A H19E 109.5 . . ?
C19A C19A H19F 42.9 4_565 . ?
C18A C19A H19F 110.5 . . ?
C18A C19A H19F 81.1 4_565 . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H19B C19A H19C 83.2 4_565 4_565 ?
C19A C19A H19F 66(8) 4_565 4_565 ?
C18A C19A H19F 118(3) . 4_565 ?
C18A C19A H19F 98(6) 4_565 4_565 ?
H19D C19A H19F 119.5 . 4_565 ?
H19E C19A H19F 86.6 . 4_565 ?
H19F C19A H19F 22.9 . 4_565 ?
H19B C19A H19F 37.7 4_565 4_565 ?
H19C C19A H19F 47.2 4_565 4_565 ?
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 1.9655(17) . ?
Fe1 N1 1.9656(17) 4_565 ?
Fe1 Cl1 2.1911(11) . ?
Fe1 Cl2 2.1979(9) . ?
N1 C1 1.328(2) . ?
N1 C4 1.449(3) . ?
C1 C2 1.419(3) . ?
C1 C1 1.464(4) 4_565 ?
C2 C3 1.356(3) . ?
C2 H2 0.9500 . ?
C3 C3 1.430(4) 4_565 ?
C3 H3 0.9500 . ?
C4 C9 1.397(3) . ?
C4 C5 1.403(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.517(3) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(3) . ?
C10 C11 1.524(3) . ?
C10 C12 1.525(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(4) . ?
C13 C15 1.538(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O1 C16 1.37(3) . ?
O1 C18 1.40(3) . ?
C16 C17 1.52(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17E 0.48(4) 4_565 ?
C18 C19 1.41(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 H19F 0.54(5) 4_565 ?
O1A O1A 0.75(8) 4_565 ?
O1A C18A 1.20(3) . ?
O1A C16A 1.26(3) . ?
O1A C18A 1.47(5) 4_565 ?
O1A C16A 1.47(4) 4_565 ?
C16A C16A 0.76(8) 4_565 ?
C16A C17A 1.22(4) . ?
C16A C17A 1.50(6) 4_565 ?
C16A H16C 0.9599 . ?
C16A H16D 0.9601 . ?
C17A C17A 0.98(10) 4_565 ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C17A H17E 0.71(4) 4_565 ?
C18A C18A 0.97(8) 4_565 ?
C18A C19A 1.31(3) . ?
C18A C19A 1.64(6) 4_565 ?
C18A H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C19A C19A 1.00(11) 4_565 ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C19A H19F 0.72(4) 4_565 ?
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
C4 N1 C1 C2 7.7(3) . . . . ?
Fe1 N1 C1 C2 -172.00(18) . . . . ?
C4 N1 C1 C1 -170.14(14) . . . 4_565 ?
Fe1 N1 C1 C1 10.19(15) . . . 4_565 ?
N1 C1 C2 C3 -178.1(2) . . . . ?
C1 C1 C2 C3 -0.4(3) 4_565 . . . ?
C1 C2 C3 C3 0.4(3) . . . 4_565 ?
C1 N1 C4 C9 -92.3(3) . . . . ?
Fe1 N1 C4 C9 87.3(2) . . . . ?
C1 N1 C4 C5 92.1(2) . . . . ?
Fe1 N1 C4 C5 -88.3(2) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
N1 C4 C5 C6 174.76(19) . . . . ?
C9 C4 C5 C10 178.1(2) . . . . ?
N1 C4 C5 C10 -6.4(3) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C10 C5 C6 C7 179.7(2) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -1.6(4) . . . . ?
C7 C8 C9 C13 177.0(2) . . . . ?
C5 C4 C9 C8 2.2(3) . . . . ?
N1 C4 C9 C8 -173.2(2) . . . . ?
C5 C4 C9 C13 -176.4(2) . . . . ?
N1 C4 C9 C13 8.3(3) . . . . ?
C6 C5 C10 C11 -46.4(3) . . . . ?
C4 C5 C10 C11 134.8(2) . . . . ?
C6 C5 C10 C12 78.5(3) . . . . ?
C4 C5 C10 C12 -100.3(3) . . . . ?
C8 C9 C13 C14 57.9(3) . . . . ?
C4 C9 C13 C14 -123.6(2) . . . . ?
C8 C9 C13 C15 -65.5(3) . . . . ?
C4 C9 C13 C15 113.0(3) . . . . ?
C18 O1 C16 C17 180.000(3) . . . . ?
C16 O1 C18 C19 180.000(2) . . . . ?
O1A O1A C16A C16A -0.002(12) 4_565 . . 4_565 ?
C18A O1A C16A C16A 99(6) . . . 4_565 ?
C18A O1A C16A C16A 43(3) 4_565 . . 4_565 ?
O1A O1A C16A C17A 97(7) 4_565 . . . ?
C18A O1A C16A C17A -164(6) . . . . ?
C18A O1A C16A C17A 140(5) 4_565 . . . ?
C16A O1A C16A C17A 97(7) 4_565 . . . ?
C18A O1A C16A O1A 99(6) . . . 4_565 ?
C18A O1A C16A O1A 43(3) 4_565 . . 4_565 ?
C16A O1A C16A O1A 0.002(15) 4_565 . . 4_565 ?
O1A O1A C16A C17A 42.8(18) 4_565 . . 4_565 ?
C18A O1A C16A C17A 141(5) . . . 4_565 ?
C18A O1A C16A C17A 86(3) 4_565 . . 4_565 ?
C16A O1A C16A C17A 42.8(18) 4_565 . . 4_565 ?
C16A C16A C17A C17A 0.000(4) 4_565 . . 4_565 ?
O1A C16A C17A C17A -95(6) . . . 4_565 ?
O1A C16A C17A C17A -52(3) 4_565 . . 4_565 ?
O1A C16A C17A C16A -95(6) . . . 4_565 ?
O1A C16A C17A C16A -52(3) 4_565 . . 4_565 ?
C17A C16A C17A C16A 0.000(13) 4_565 . . 4_565 ?
O1A O1A C18A C18A 0.001(3) 4_565 . . 4_565 ?
C16A O1A C18A C18A -97(6) . . . 4_565 ?
C16A O1A C18A C18A -52(4) 4_565 . . 4_565 ?
O1A O1A C18A C19A -84(6) 4_565 . . . ?
C16A O1A C18A C19A 179(6) . . . . ?
C18A O1A C18A C19A -84(6) 4_565 . . . ?
C16A O1A C18A C19A -136(5) 4_565 . . . ?
C16A O1A C18A O1A -97(6) . . . 4_565 ?
C18A O1A C18A O1A -0.001(4) 4_565 . . 4_565 ?
C16A O1A C18A O1A -52(4) 4_565 . . 4_565 ?
O1A O1A C18A C19A -37.8(18) 4_565 . . 4_565 ?
C16A O1A C18A C19A -134(5) . . . 4_565 ?
C18A O1A C18A C19A -37.8(18) 4_565 . . 4_565 ?
C16A O1A C18A C19A -90(3) 4_565 . . 4_565 ?
C18A C18A C19A C19A 0.002(5) 4_565 . . 4_565 ?
O1A C18A C19A C19A 82(6) . . . 4_565 ?
O1A C18A C19A C19A 42(3) 4_565 . . 4_565 ?
O1A C18A C19A C18A 82(6) . . . 4_565 ?
O1A C18A C19A C18A 42(3) 4_565 . . 4_565 ?
C19A C18A C19A C18A -0.002(16) 4_565 . . 4_565 ?
