#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:53:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178410 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/31/4023174.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_4023174
loop_
_publ_author_name
'Min-Can Wang'
'Qing-Jian Zhang'
'Wen-Xian Zhao'
'Xiao-Dan Wang'
'Xue Ding'
'Tao-Tao Jing'
'Mao-Ping Song'
_publ_section_title
;
 Evaluation of Enantiopure
 N-(Ferrocenylmethyl)azetidin-2-yl(diphenyl)methanol for Catalytic
 Asymmetric Addition of Organozinc Reagents to Aldehydes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              168
_journal_page_last               176
_journal_paper_doi               10.1021/jo701943x
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C31 H35 Fe N O5'
_chemical_formula_weight         557.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.02(3)
_cell_angle_beta                 98.63(3)
_cell_angle_gamma                109.63(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4950(15)
_cell_length_b                   8.1766(16)
_cell_length_c                   12.237(2)
_cell_measurement_reflns_used    369
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     686.3(2)
_computing_cell_refinement       RAXIS
_computing_data_collection       RAXIS
_computing_data_reduction        RAXIS
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Oscillation  frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2381
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.9063
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.088(19)
_refine_ls_extinction_coef       0.092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2216
_reflns_number_total             2381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701943x-File001.cif
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023174
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.71478(7) 0.77278(7) 0.54036(5) 0.03990(19) Uani 1 1 d . . .
O1 O 1.5930(5) 1.1193(4) 1.0938(3) 0.0432(7) Uani 1 1 d . . .
O2 O 1.2359(5) 0.9388(4) 0.9595(3) 0.0567(8) Uani 1 1 d . . .
O3 O 1.3260(4) 0.7551(4) 0.8520(3) 0.0492(7) Uani 1 1 d . . .
O4 O 0.5491(5) 0.4580(5) 0.7906(4) 0.0671(10) Uani 1 1 d . . .
O5 O 0.2391(6) 0.4169(6) 0.7707(5) 0.0740(13) Uani 1 1 d . . .
H5B H 0.2822 0.5232 0.7965 0.111 Uiso 1 1 calc R . .
N1 N 1.6952(5) 0.9937(4) 0.8872(3) 0.0326(7) Uani 1 1 d . . .
C1 C 1.7489(11) 0.5413(9) 0.5456(6) 0.0674(18) Uani 1 1 d . . .
H1A H 1.6855 0.4530 0.5886 0.081 Uiso 1 1 calc R . .
C2 C 1.6810(8) 0.5476(8) 0.4366(5) 0.0572(14) Uani 1 1 d . . .
H2A H 1.5587 0.4658 0.3890 0.069 Uiso 1 1 calc R . .
C3 C 1.8108(8) 0.6900(8) 0.4050(5) 0.0538(14) Uani 1 1 d . . .
H3A H 1.7955 0.7258 0.3317 0.065 Uiso 1 1 calc R . .
C4 C 1.9659(8) 0.7739(9) 0.4947(5) 0.0585(15) Uani 1 1 d . . .
H4A H 2.0792 0.8788 0.4958 0.070 Uiso 1 1 calc R . .
C5 C 1.9307(10) 0.6817(9) 0.5845(5) 0.0632(18) Uani 1 1 d . . .
H5A H 2.0154 0.7088 0.6587 0.076 Uiso 1 1 calc R . .
C6 C 1.4892(6) 0.7806(7) 0.6150(4) 0.0447(12) Uani 1 1 d . . .
H6A H 1.3983 0.6811 0.6391 0.054 Uiso 1 1 calc R . .
C7 C 1.4654(7) 0.8280(8) 0.5086(5) 0.0539(14) Uani 1 1 d . . .
H7A H 1.3554 0.7658 0.4459 0.065 Uiso 1 1 calc R . .
C8 C 1.6250(9) 0.9795(9) 0.5066(4) 0.0575(15) Uani 1 1 d . . .
H8A H 1.6454 1.0404 0.4428 0.069 Uiso 1 1 calc R . .
C9 C 1.7534(8) 1.0271(7) 0.6144(5) 0.0475(12) Uani 1 1 d . . .
H9A H 1.8770 1.1268 0.6372 0.057 Uiso 1 1 calc R . .
C10 C 1.6710(7) 0.9029(6) 0.6822(4) 0.0374(10) Uani 1 1 d . . .
C11 C 1.7590(6) 0.8941(5) 0.7979(3) 0.0358(8) Uani 1 1 d . . .
H11A H 1.8989 0.9436 0.8084 0.043 Uiso 1 1 calc R . .
H11B H 1.7225 0.7714 0.8064 0.043 Uiso 1 1 calc R . .
C12 C 1.7605(7) 1.1900(5) 0.8878(4) 0.0461(10) Uani 1 1 d . . .
H12A H 1.6642 1.2406 0.9016 0.055 Uiso 1 1 calc R . .
H12B H 1.8092 1.2233 0.8215 0.055 Uiso 1 1 calc R . .
C13 C 1.9194(7) 1.2243(6) 0.9907(4) 0.0464(10) Uani 1 1 d . . .
H13A H 1.9198 1.3111 1.0524 0.056 Uiso 1 1 calc R . .
H13B H 2.0475 1.2507 0.9739 0.056 Uiso 1 1 calc R . .
C14 C 1.8219(6) 1.0310(5) 1.0045(3) 0.0334(9) Uani 1 1 d . . .
H14A H 1.9112 0.9666 1.0081 0.040 Uiso 1 1 calc R . .
C15 C 1.7140(5) 1.0172(5) 1.1030(3) 0.0329(8) Uani 1 1 d . . .
C16 C 1.5951(6) 0.8272(5) 1.1134(3) 0.0355(8) Uani 1 1 d . . .
C17 C 1.6272(8) 0.6809(6) 1.0664(4) 0.0548(12) Uani 1 1 d . . .
H17A H 1.7178 0.6935 1.0207 0.066 Uiso 1 1 calc R . .
C18 C 1.5257(11) 0.5137(7) 1.0863(5) 0.0701(17) Uani 1 1 d . . .
H18A H 1.5514 0.4165 1.0552 0.084 Uiso 1 1 calc R . .
C19 C 1.3900(9) 0.4915(7) 1.1504(5) 0.0678(16) Uani 1 1 d . . .
H19A H 1.3227 0.3798 1.1635 0.081 Uiso 1 1 calc R . .
C20 C 1.3532(8) 0.6347(8) 1.1956(4) 0.0639(15) Uani 1 1 d . . .
H20A H 1.2590 0.6193 1.2389 0.077 Uiso 1 1 calc R . .
C21 C 1.4538(7) 0.8039(7) 1.1782(4) 0.0505(11) Uani 1 1 d . . .
H21A H 1.4268 0.9002 1.2095 0.061 Uiso 1 1 calc R . .
C22 C 1.8714(6) 1.1046(5) 1.2103(3) 0.0374(9) Uani 1 1 d . . .
C23 C 2.0212(6) 1.0432(6) 1.2367(4) 0.0470(10) Uani 1 1 d . . .
H23A H 2.0243 0.9469 1.1891 0.056 Uiso 1 1 calc R . .
C24 C 2.1664(9) 1.1213(9) 1.3323(5) 0.0589(15) Uani 1 1 d . . .
H24A H 2.2677 1.0805 1.3473 0.071 Uiso 1 1 calc R . .
C25 C 2.1578(8) 1.2616(7) 1.4050(4) 0.0621(13) Uani 1 1 d . . .
H25A H 2.2522 1.3131 1.4704 0.074 Uiso 1 1 calc R . .
C26 C 2.0122(9) 1.3242(8) 1.3814(5) 0.0637(14) Uani 1 1 d . . .
H26A H 2.0077 1.4184 1.4305 0.076 Uiso 1 1 calc R . .
C27 C 1.8693(7) 1.2469(6) 1.2834(4) 0.0505(11) Uani 1 1 d . . .
H27A H 1.7716 1.2918 1.2671 0.061 Uiso 1 1 calc R . .
C28 C 1.2117(6) 0.7875(6) 0.9102(3) 0.0400(9) Uani 1 1 d . . .
C29 C 1.0407(7) 0.6344(7) 0.9194(5) 0.0597(13) Uani 1 1 d . . .
H29A H 0.9654 0.6749 0.9655 0.090 Uiso 1 1 calc R . .
H29B H 1.0837 0.5504 0.9528 0.090 Uiso 1 1 calc R . .
H29C H 0.9627 0.5793 0.8458 0.090 Uiso 1 1 calc R . .
C30 C 0.3819(7) 0.3622(6) 0.7626(4) 0.0481(10) Uani 1 1 d . . .
C31 C 0.3179(8) 0.1700(8) 0.7183(6) 0.0676(15) Uani 1 1 d . . .
H31A H 0.4290 0.1380 0.7137 0.101 Uiso 1 1 calc R . .
H31B H 0.2373 0.1425 0.6448 0.101 Uiso 1 1 calc R . .
H31C H 0.2460 0.1051 0.7677 0.101 Uiso 1 1 calc R . .
H1E H 1.479(9) 1.052(7) 1.055(5) 0.054(15) Uiso 1 1 d . . .
H1F H 1.567(8) 0.940(6) 0.874(4) 0.040(12) 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 0.0033 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'
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
C1 Fe1 C2 39.8(3) . . ?
C1 Fe1 C5 41.3(3) . . ?
C2 Fe1 C5 67.8(3) . . ?
C1 Fe1 C3 67.6(3) . . ?
C2 Fe1 C3 39.9(2) . . ?
C5 Fe1 C3 67.7(2) . . ?
C1 Fe1 C4 68.5(3) . . ?
C2 Fe1 C4 67.2(2) . . ?
C5 Fe1 C4 40.7(3) . . ?
C3 Fe1 C4 39.8(2) . . ?
C1 Fe1 C10 118.5(2) . . ?
C2 Fe1 C10 151.2(2) . . ?
C5 Fe1 C10 109.0(2) . . ?
C3 Fe1 C10 167.7(2) . . ?
C4 Fe1 C10 130.1(2) . . ?
C1 Fe1 C6 109.7(2) . . ?
C2 Fe1 C6 118.2(2) . . ?
C5 Fe1 C6 131.4(2) . . ?
C3 Fe1 C6 149.7(2) . . ?
C4 Fe1 C6 169.9(2) . . ?
C10 Fe1 C6 41.16(19) . . ?
C1 Fe1 C7 129.9(3) . . ?
C2 Fe1 C7 109.2(2) . . ?
C5 Fe1 C7 169.4(3) . . ?
C3 Fe1 C7 117.1(2) . . ?
C4 Fe1 C7 148.8(3) . . ?
C10 Fe1 C7 68.3(2) . . ?
C6 Fe1 C7 40.0(2) . . ?
C1 Fe1 C9 151.6(3) . . ?
C2 Fe1 C9 167.2(2) . . ?
C5 Fe1 C9 117.7(3) . . ?
C3 Fe1 C9 129.3(2) . . ?
C4 Fe1 C9 108.6(2) . . ?
C10 Fe1 C9 40.56(19) . . ?
C6 Fe1 C9 67.9(2) . . ?
C7 Fe1 C9 67.5(2) . . ?
C1 Fe1 C8 167.0(3) . . ?
C2 Fe1 C8 129.3(2) . . ?
C5 Fe1 C8 149.9(3) . . ?
C3 Fe1 C8 108.2(2) . . ?
C4 Fe1 C8 116.7(3) . . ?
C10 Fe1 C8 68.3(2) . . ?
C6 Fe1 C8 67.4(2) . . ?
C7 Fe1 C8 39.8(3) . . ?
C9 Fe1 C8 40.4(2) . . ?
C15 O1 H1E 109(4) . . ?
C30 O5 H5B 109.5 . . ?
C12 N1 C11 113.4(3) . . ?
C12 N1 C14 89.7(3) . . ?
C11 N1 C14 113.3(3) . . ?
C12 N1 H1F 114(3) . . ?
C11 N1 H1F 105(3) . . ?
C14 N1 H1F 122(3) . . ?
C2 C1 C5 108.0(5) . . ?
C2 C1 Fe1 70.9(4) . . ?
C5 C1 Fe1 70.3(4) . . ?
C2 C1 H1A 126.0 . . ?
C5 C1 H1A 126.0 . . ?
Fe1 C1 H1A 126.0 . . ?
C1 C2 C3 109.1(6) . . ?
C1 C2 Fe1 69.3(4) . . ?
C3 C2 Fe1 70.5(3) . . ?
C1 C2 H2A 125.4 . . ?
C3 C2 H2A 125.4 . . ?
Fe1 C2 H2A 125.4 . . ?
C2 C3 C4 108.6(6) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 Fe1 70.4(3) . . ?
C2 C3 H3A 125.7 . . ?
C4 C3 H3A 125.7 . . ?
Fe1 C3 H3A 125.7 . . ?
C3 C4 C5 107.7(6) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 Fe1 69.2(3) . . ?
C3 C4 H4A 126.1 . . ?
C5 C4 H4A 126.1 . . ?
Fe1 C4 H4A 126.1 . . ?
C4 C5 C1 106.5(5) . . ?
C4 C5 Fe1 70.1(3) . . ?
C1 C5 Fe1 68.3(3) . . ?
C4 C5 H5A 126.7 . . ?
C1 C5 H5A 126.7 . . ?
Fe1 C5 H5A 126.7 . . ?
C7 C6 C10 108.3(4) . . ?
C7 C6 Fe1 70.2(3) . . ?
C10 C6 Fe1 69.3(2) . . ?
C7 C6 H6A 125.9 . . ?
C10 C6 H6A 125.9 . . ?
Fe1 C6 H6A 125.9 . . ?
C6 C7 C8 109.1(5) . . ?
C6 C7 Fe1 69.8(3) . . ?
C8 C7 Fe1 70.9(3) . . ?
C6 C7 H7A 125.4 . . ?
C8 C7 H7A 125.4 . . ?
Fe1 C7 H7A 125.4 . . ?
C7 C8 C9 107.6(5) . . ?
C7 C8 Fe1 69.3(3) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.2 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 Fe1 69.0(3) . . ?
C8 C9 Fe1 70.2(3) . . ?
C10 C9 H9A 125.9 . . ?
C8 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.9 . . ?
C9 C10 C6 106.8(5) . . ?
C9 C10 C11 127.1(5) . . ?
C6 C10 C11 126.1(4) . . ?
C9 C10 Fe1 70.4(3) . . ?
C6 C10 Fe1 69.5(3) . . ?
C11 C10 Fe1 122.7(3) . . ?
C10 C11 N1 112.0(3) . . ?
C10 C11 H11A 109.2 . . ?
N1 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
N1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 90.3(3) . . ?
N1 C12 H12A 113.6 . . ?
C13 C12 H12A 113.6 . . ?
N1 C12 H12B 113.6 . . ?
C13 C12 H12B 113.6 . . ?
H12A C12 H12B 110.9 . . ?
C12 C13 C14 88.7(3) . . ?
C12 C13 H13A 113.9 . . ?
C14 C13 H13A 113.9 . . ?
C12 C13 H13B 113.9 . . ?
C14 C13 H13B 113.9 . . ?
H13A C13 H13B 111.1 . . ?
N1 C14 C15 115.7(3) . . ?
N1 C14 C13 88.8(3) . . ?
C15 C14 C13 112.3(3) . . ?
N1 C14 H14A 112.7 . . ?
C15 C14 H14A 112.7 . . ?
C13 C14 H14A 112.7 . . ?
O1 C15 C22 107.5(3) . . ?
O1 C15 C16 110.2(3) . . ?
C22 C15 C16 109.1(3) . . ?
O1 C15 C14 109.1(3) . . ?
C22 C15 C14 105.8(3) . . ?
C16 C15 C14 114.9(3) . . ?
C17 C16 C21 118.4(4) . . ?
C17 C16 C15 123.4(4) . . ?
C21 C16 C15 118.1(4) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C16 C21 C20 119.4(5) . . ?
C16 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C15 121.4(4) . . ?
C23 C22 C15 120.8(4) . . ?
C22 C23 C24 121.9(5) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.9(5) . . ?
C22 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
O2 C28 O3 123.5(4) . . ?
O2 C28 C29 119.5(4) . . ?
O3 C28 C29 117.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 O5 123.0(5) . . ?
O4 C30 C31 123.5(4) . . ?
O5 C30 C31 113.4(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 C1 2.000(6) . ?
Fe1 C2 2.021(6) . ?
Fe1 C5 2.027(6) . ?
Fe1 C3 2.032(5) . ?
Fe1 C4 2.040(6) . ?
Fe1 C10 2.051(5) . ?
Fe1 C6 2.054(5) . ?
Fe1 C7 2.059(5) . ?
Fe1 C9 2.070(6) . ?
Fe1 C8 2.081(6) . ?
O1 C15 1.426(5) . ?
O1 H1E 0.87(6) . ?
O2 C28 1.249(5) . ?
O3 C28 1.265(5) . ?
O4 C30 1.203(6) . ?
O5 C30 1.304(6) . ?
O5 H5B 0.8200 . ?
N1 C12 1.511(5) . ?
N1 C11 1.513(5) . ?
N1 C14 1.531(5) . ?
N1 H1F 0.89(5) . ?
C1 C2 1.368(9) . ?
C1 C5 1.422(10) . ?
C1 H1A 0.9800 . ?
C2 C3 1.383(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.387(8) . ?
C3 H3A 0.9800 . ?
C4 C5 1.415(10) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.406(8) . ?
C6 C10 1.443(7) . ?
C6 H6A 0.9800 . ?
C7 C8 1.409(9) . ?
C7 H7A 0.9800 . ?
C8 C9 1.435(8) . ?
C8 H8A 0.9800 . ?
C9 C10 1.429(7) . ?
C9 H9A 0.9800 . ?
C10 C11 1.490(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.524(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.545(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.544(5) . ?
C14 H14A 0.9800 . ?
C15 C22 1.538(6) . ?
C15 C16 1.541(5) . ?
C16 C17 1.374(6) . ?
C16 C21 1.393(6) . ?
C17 C18 1.395(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.354(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.363(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.396(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C27 1.385(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.389(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.389(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.362(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.400(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.491(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.483(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
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
O5 H5B O3 0.82 1.83 2.643(6) 168.2 1_455
O1 H1E O2 0.87(6) 1.88(6) 2.734(5) 171(5) .
N1 H1F O3 0.89(5) 1.88(5) 2.731(4) 159(4) .
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 Fe1 C1 C2 -118.1(5) . . . . ?
C3 Fe1 C1 C2 -36.8(4) . . . . ?
C4 Fe1 C1 C2 -79.9(4) . . . . ?
C10 Fe1 C1 C2 155.1(3) . . . . ?
C6 Fe1 C1 C2 110.8(4) . . . . ?
C7 Fe1 C1 C2 70.5(5) . . . . ?
C9 Fe1 C1 C2 -169.4(5) . . . . ?
C8 Fe1 C1 C2 36.4(14) . . . . ?
C2 Fe1 C1 C5 118.1(5) . . . . ?
C3 Fe1 C1 C5 81.3(4) . . . . ?
C4 Fe1 C1 C5 38.2(3) . . . . ?
C10 Fe1 C1 C5 -86.8(4) . . . . ?
C6 Fe1 C1 C5 -131.1(3) . . . . ?
C7 Fe1 C1 C5 -171.4(4) . . . . ?
C9 Fe1 C1 C5 -51.3(6) . . . . ?
C8 Fe1 C1 C5 154.5(11) . . . . ?
C5 C1 C2 C3 -1.5(7) . . . . ?
Fe1 C1 C2 C3 59.4(4) . . . . ?
C5 C1 C2 Fe1 -60.9(4) . . . . ?
C5 Fe1 C2 C1 39.0(4) . . . . ?
C3 Fe1 C2 C1 120.4(5) . . . . ?
C4 Fe1 C2 C1 83.2(4) . . . . ?
C10 Fe1 C2 C1 -50.2(6) . . . . ?
C6 Fe1 C2 C1 -87.3(4) . . . . ?
C7 Fe1 C2 C1 -130.1(4) . . . . ?
C9 Fe1 C2 C1 156.8(11) . . . . ?
C8 Fe1 C2 C1 -170.1(4) . . . . ?
C1 Fe1 C2 C3 -120.4(5) . . . . ?
C5 Fe1 C2 C3 -81.4(4) . . . . ?
C4 Fe1 C2 C3 -37.2(4) . . . . ?
C10 Fe1 C2 C3 -170.7(4) . . . . ?
C6 Fe1 C2 C3 152.3(3) . . . . ?
C7 Fe1 C2 C3 109.5(4) . . . . ?
C9 Fe1 C2 C3 36.4(14) . . . . ?
C8 Fe1 C2 C3 69.5(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
Fe1 C2 C3 C4 59.9(4) . . . . ?
C1 C2 C3 Fe1 -58.6(4) . . . . ?
C1 Fe1 C3 C2 36.7(4) . . . . ?
C5 Fe1 C3 C2 81.5(4) . . . . ?
C4 Fe1 C3 C2 119.5(6) . . . . ?
C10 Fe1 C3 C2 158.4(11) . . . . ?
C6 Fe1 C3 C2 -54.2(6) . . . . ?
C7 Fe1 C3 C2 -88.0(4) . . . . ?
C9 Fe1 C3 C2 -170.2(4) . . . . ?
C8 Fe1 C3 C2 -130.3(4) . . . . ?
C1 Fe1 C3 C4 -82.9(5) . . . . ?
C2 Fe1 C3 C4 -119.5(5) . . . . ?
C5 Fe1 C3 C4 -38.0(4) . . . . ?
C10 Fe1 C3 C4 38.9(14) . . . . ?
C6 Fe1 C3 C4 -173.7(5) . . . . ?
C7 Fe1 C3 C4 152.5(4) . . . . ?
C9 Fe1 C3 C4 70.3(5) . . . . ?
C8 Fe1 C3 C4 110.2(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
Fe1 C3 C4 C5 59.0(4) . . . . ?
C2 C3 C4 Fe1 -59.4(4) . . . . ?
C1 Fe1 C4 C3 80.3(4) . . . . ?
C2 Fe1 C4 C3 37.3(4) . . . . ?
C5 Fe1 C4 C3 119.1(5) . . . . ?
C10 Fe1 C4 C3 -170.0(4) . . . . ?
C6 Fe1 C4 C3 161.7(15) . . . . ?
C7 Fe1 C4 C3 -52.6(6) . . . . ?
C9 Fe1 C4 C3 -129.8(4) . . . . ?
C8 Fe1 C4 C3 -86.6(4) . . . . ?
C1 Fe1 C4 C5 -38.8(4) . . . . ?
C2 Fe1 C4 C5 -81.9(4) . . . . ?
C3 Fe1 C4 C5 -119.1(5) . . . . ?
C10 Fe1 C4 C5 70.9(5) . . . . ?
C6 Fe1 C4 C5 42.5(18) . . . . ?
C7 Fe1 C4 C5 -171.7(5) . . . . ?
C9 Fe1 C4 C5 111.0(4) . . . . ?
C8 Fe1 C4 C5 154.2(4) . . . . ?
C3 C4 C5 C1 -0.5(7) . . . . ?
Fe1 C4 C5 C1 58.9(4) . . . . ?
C3 C4 C5 Fe1 -59.4(4) . . . . ?
C2 C1 C5 C4 1.2(7) . . . . ?
Fe1 C1 C5 C4 -60.0(4) . . . . ?
C2 C1 C5 Fe1 61.2(4) . . . . ?
C1 Fe1 C5 C4 118.0(5) . . . . ?
C2 Fe1 C5 C4 80.4(4) . . . . ?
C3 Fe1 C5 C4 37.2(3) . . . . ?
C10 Fe1 C5 C4 -130.2(3) . . . . ?
C6 Fe1 C5 C4 -170.9(4) . . . . ?
C7 Fe1 C5 C4 156.2(14) . . . . ?
C9 Fe1 C5 C4 -86.8(4) . . . . ?
C8 Fe1 C5 C4 -50.9(6) . . . . ?
C2 Fe1 C5 C1 -37.6(4) . . . . ?
C3 Fe1 C5 C1 -80.8(4) . . . . ?
C4 Fe1 C5 C1 -118.0(5) . . . . ?
C10 Fe1 C5 C1 111.8(4) . . . . ?
C6 Fe1 C5 C1 71.1(4) . . . . ?
C7 Fe1 C5 C1 38.2(16) . . . . ?
C9 Fe1 C5 C1 155.2(3) . . . . ?
C8 Fe1 C5 C1 -168.9(5) . . . . ?
C1 Fe1 C6 C7 -129.4(4) . . . . ?
C2 Fe1 C6 C7 -86.7(4) . . . . ?
C5 Fe1 C6 C7 -171.0(4) . . . . ?
C3 Fe1 C6 C7 -50.5(6) . . . . ?
C4 Fe1 C6 C7 153.0(16) . . . . ?
C10 Fe1 C6 C7 119.5(5) . . . . ?
C9 Fe1 C6 C7 80.9(4) . . . . ?
C8 Fe1 C6 C7 37.0(4) . . . . ?
C1 Fe1 C6 C10 111.1(4) . . . . ?
C2 Fe1 C6 C10 153.8(3) . . . . ?
C5 Fe1 C6 C10 69.5(4) . . . . ?
C3 Fe1 C6 C10 -170.0(5) . . . . ?
C4 Fe1 C6 C10 33.5(18) . . . . ?
C7 Fe1 C6 C10 -119.5(5) . . . . ?
C9 Fe1 C6 C10 -38.6(3) . . . . ?
C8 Fe1 C6 C10 -82.4(3) . . . . ?
C10 C6 C7 C8 -1.2(6) . . . . ?
Fe1 C6 C7 C8 -60.3(4) . . . . ?
C10 C6 C7 Fe1 59.1(3) . . . . ?
C1 Fe1 C7 C6 71.6(4) . . . . ?
C2 Fe1 C7 C6 111.3(4) . . . . ?
C5 Fe1 C7 C6 39.4(17) . . . . ?
C3 Fe1 C7 C6 154.0(3) . . . . ?
C4 Fe1 C7 C6 -171.1(5) . . . . ?
C10 Fe1 C7 C6 -38.1(3) . . . . ?
C9 Fe1 C7 C6 -82.0(3) . . . . ?
C8 Fe1 C7 C6 -119.7(5) . . . . ?
C1 Fe1 C7 C8 -168.7(4) . . . . ?
C2 Fe1 C7 C8 -129.0(3) . . . . ?
C5 Fe1 C7 C8 159.1(14) . . . . ?
C3 Fe1 C7 C8 -86.2(4) . . . . ?
C4 Fe1 C7 C8 -51.4(6) . . . . ?
C10 Fe1 C7 C8 81.7(3) . . . . ?
C6 Fe1 C7 C8 119.7(5) . . . . ?
C9 Fe1 C7 C8 37.8(3) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
Fe1 C7 C8 C9 -59.0(4) . . . . ?
C6 C7 C8 Fe1 59.6(4) . . . . ?
C1 Fe1 C8 C7 42.1(13) . . . . ?
C2 Fe1 C8 C7 71.5(4) . . . . ?
C5 Fe1 C8 C7 -172.4(5) . . . . ?
C3 Fe1 C8 C7 110.7(4) . . . . ?
C4 Fe1 C8 C7 153.0(3) . . . . ?
C10 Fe1 C8 C7 -81.8(4) . . . . ?
C6 Fe1 C8 C7 -37.2(3) . . . . ?
C9 Fe1 C8 C7 -119.2(5) . . . . ?
C1 Fe1 C8 C9 161.3(10) . . . . ?
C2 Fe1 C8 C9 -169.3(3) . . . . ?
C5 Fe1 C8 C9 -53.2(6) . . . . ?
C3 Fe1 C8 C9 -130.0(3) . . . . ?
C4 Fe1 C8 C9 -87.7(4) . . . . ?
C10 Fe1 C8 C9 37.5(3) . . . . ?
C6 Fe1 C8 C9 82.1(3) . . . . ?
C7 Fe1 C8 C9 119.2(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
Fe1 C8 C9 C10 -58.7(4) . . . . ?
C7 C8 C9 Fe1 58.9(4) . . . . ?
C1 Fe1 C9 C10 -51.7(6) . . . . ?
C2 Fe1 C9 C10 160.3(11) . . . . ?
C5 Fe1 C9 C10 -87.3(4) . . . . ?
C3 Fe1 C9 C10 -170.2(3) . . . . ?
C4 Fe1 C9 C10 -130.7(3) . . . . ?
C6 Fe1 C9 C10 39.1(3) . . . . ?
C7 Fe1 C9 C10 82.5(3) . . . . ?
C8 Fe1 C9 C10 119.6(5) . . . . ?
C1 Fe1 C9 C8 -171.3(5) . . . . ?
C2 Fe1 C9 C8 40.7(14) . . . . ?
C5 Fe1 C9 C8 153.1(4) . . . . ?
C3 Fe1 C9 C8 70.2(4) . . . . ?
C4 Fe1 C9 C8 109.7(4) . . . . ?
C10 Fe1 C9 C8 -119.6(5) . . . . ?
C6 Fe1 C9 C8 -80.5(4) . . . . ?
C7 Fe1 C9 C8 -37.2(4) . . . . ?
C8 C9 C10 C6 -0.9(6) . . . . ?
Fe1 C9 C10 C6 -60.4(3) . . . . ?
C8 C9 C10 C11 176.2(5) . . . . ?
Fe1 C9 C10 C11 116.8(5) . . . . ?
C8 C9 C10 Fe1 59.4(4) . . . . ?
C7 C6 C10 C9 1.3(6) . . . . ?
Fe1 C6 C10 C9 61.0(3) . . . . ?
C7 C6 C10 C11 -175.8(5) . . . . ?
Fe1 C6 C10 C11 -116.2(4) . . . . ?
C7 C6 C10 Fe1 -59.6(4) . . . . ?
C1 Fe1 C10 C9 154.9(4) . . . . ?
C2 Fe1 C10 C9 -171.1(5) . . . . ?
C5 Fe1 C10 C9 110.7(4) . . . . ?
C3 Fe1 C10 C9 38.3(13) . . . . ?
C4 Fe1 C10 C9 70.0(4) . . . . ?
C6 Fe1 C10 C9 -117.3(4) . . . . ?
C7 Fe1 C10 C9 -80.3(4) . . . . ?
C8 Fe1 C10 C9 -37.4(4) . . . . ?
C1 Fe1 C10 C6 -87.8(4) . . . . ?
C2 Fe1 C10 C6 -53.8(6) . . . . ?
C5 Fe1 C10 C6 -132.0(3) . . . . ?
C3 Fe1 C10 C6 155.6(11) . . . . ?
C4 Fe1 C10 C6 -172.7(4) . . . . ?
C7 Fe1 C10 C6 37.0(3) . . . . ?
C9 Fe1 C10 C6 117.3(4) . . . . ?
C8 Fe1 C10 C6 80.0(3) . . . . ?
C1 Fe1 C10 C11 32.7(5) . . . . ?
C2 Fe1 C10 C11 66.7(6) . . . . ?
C5 Fe1 C10 C11 -11.5(5) . . . . ?
C3 Fe1 C10 C11 -83.9(13) . . . . ?
C4 Fe1 C10 C11 -52.2(5) . . . . ?
C6 Fe1 C10 C11 120.5(5) . . . . ?
C7 Fe1 C10 C11 157.5(4) . . . . ?
C9 Fe1 C10 C11 -122.2(5) . . . . ?
C8 Fe1 C10 C11 -159.5(4) . . . . ?
C9 C10 C11 N1 93.8(5) . . . . ?
C6 C10 C11 N1 -89.6(5) . . . . ?
Fe1 C10 C11 N1 -176.9(3) . . . . ?
C12 N1 C11 C10 -63.9(4) . . . . ?
C14 N1 C11 C10 -164.2(3) . . . . ?
C11 N1 C12 C13 -103.2(4) . . . . ?
C14 N1 C12 C13 12.2(3) . . . . ?
N1 C12 C13 C14 -12.1(3) . . . . ?
C12 N1 C14 C15 102.2(4) . . . . ?
C11 N1 C14 C15 -142.3(3) . . . . ?
C12 N1 C14 C13 -12.0(3) . . . . ?
C11 N1 C14 C13 103.5(4) . . . . ?
C12 C13 C14 N1 11.9(3) . . . . ?
C12 C13 C14 C15 -105.4(4) . . . . ?
N1 C14 C15 O1 -50.5(4) . . . . ?
C13 C14 C15 O1 49.4(4) . . . . ?
N1 C14 C15 C22 -165.9(3) . . . . ?
C13 C14 C15 C22 -66.0(4) . . . . ?
N1 C14 C15 C16 73.8(4) . . . . ?
C13 C14 C15 C16 173.7(3) . . . . ?
O1 C15 C16 C17 144.2(4) . . . . ?
C22 C15 C16 C17 -98.0(5) . . . . ?
C14 C15 C16 C17 20.5(5) . . . . ?
O1 C15 C16 C21 -38.9(5) . . . . ?
C22 C15 C16 C21 78.9(4) . . . . ?
C14 C15 C16 C21 -162.6(4) . . . . ?
C21 C16 C17 C18 -2.2(7) . . . . ?
C15 C16 C17 C18 174.7(5) . . . . ?
C16 C17 C18 C19 1.5(9) . . . . ?
C17 C18 C19 C20 0.0(9) . . . . ?
C18 C19 C20 C21 -0.7(8) . . . . ?
C17 C16 C21 C20 1.5(6) . . . . ?
C15 C16 C21 C20 -175.5(4) . . . . ?
C19 C20 C21 C16 -0.1(7) . . . . ?
O1 C15 C22 C27 5.3(5) . . . . ?
C16 C15 C22 C27 -114.2(4) . . . . ?
C14 C15 C22 C27 121.8(4) . . . . ?
O1 C15 C22 C23 -174.5(4) . . . . ?
C16 C15 C22 C23 66.0(5) . . . . ?
C14 C15 C22 C23 -58.0(5) . . . . ?
C27 C22 C23 C24 -0.7(7) . . . . ?
C15 C22 C23 C24 179.1(5) . . . . ?
C22 C23 C24 C25 2.0(8) . . . . ?
C23 C24 C25 C26 -1.7(9) . . . . ?
C24 C25 C26 C27 0.2(9) . . . . ?
C23 C22 C27 C26 -0.9(7) . . . . ?
C15 C22 C27 C26 179.3(5) . . . . ?
C25 C26 C27 C22 1.2(9) . . . . ?
