#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/04/2220465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220465
loop_
_publ_author_name
'Beck, Robert'
'Sun, Hongjian'
'Guan, Dexin'
'Li, Xiaoyan'
_publ_section_title
'[8-(Diphenylphosphanyl)naphthyl-κ²C¹,P](phenylethynyl)tris(trimethylphosphane-κP)iron(II)'
_journal_coeditor_code           CV2474
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m71
_journal_paper_doi               10.1107/S1600536808041421
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe (C8 H5) (C22 H16 P) (C3 H9 P)3]'
_chemical_formula_moiety         'C39 H48 Fe P4'
_chemical_formula_sum            'C39 H48 Fe P4'
_chemical_formula_weight         696.50
_chemical_melting_point          398
_chemical_name_systematic
;
[8-(Diphenylphosphanyl)naphthyl-
κ²C¹,P](phenylethynyl)tris(trimethylphosphane-\kP)iron(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.322(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6667(18)
_cell_length_b                   19.965(4)
_cell_length_c                   19.035(4)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.94
_cell_volume                     3625.2(13)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19984
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.494
_refine_ls_abs_structure_details 'Flack (1983); 2641 Friedel pairs'
_refine_ls_abs_structure_Flack   0.045(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+0.0194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4723
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2474.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3625.2(12)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2220465
_cod_database_fobs_code          2220465
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.57710(4) 0.97187(3) -0.00279(3) 0.03402(15) Uani d . 1 . .
P P1 0.73164(11) 0.89846(6) 0.05495(5) 0.0365(3) Uani d . 1 . .
P P2 0.42146(11) 0.96230(6) 0.07337(6) 0.0445(3) Uani d . 1 . .
P P3 0.73799(11) 1.02026(6) -0.06302(6) 0.0415(3) Uani d . 1 . .
P P4 0.44623(13) 0.90402(7) -0.08487(6) 0.0484(3) Uani d . 1 . .
C C1 0.6666(5) 1.0366(2) 0.0723(2) 0.0393(10) Uani d . 1 . .
C C2 0.7904(4) 1.0176(2) 0.12015(19) 0.0369(10) Uani d . 1 . .
C C3 0.8470(4) 0.9530(2) 0.1165(2) 0.0385(10) Uani d . 1 . .
C C4 0.9682(5) 0.9347(2) 0.1606(2) 0.0473(11) Uani d . 1 . .
H H4 1.0048 0.8919 0.1571 0.057 Uiso calc R 1 . .
C C5 1.0364(5) 0.9798(3) 0.2105(2) 0.0575(14) Uani d . 1 . .
H H5 1.1195 0.9673 0.2392 0.069 Uiso calc R 1 . .
C C6 0.9829(5) 1.0414(3) 0.2174(2) 0.0549(13) Uani d . 1 . .
H H6 1.0288 1.0704 0.2516 0.066 Uiso calc R 1 . .
C C7 0.8580(5) 1.0626(2) 0.1735(2) 0.0453(11) Uani d . 1 . .
C C8 0.7988(6) 1.1257(3) 0.1804(2) 0.0577(14) Uani d . 1 . .
H H8 0.8412 1.1553 0.2150 0.069 Uiso calc R 1 . .
C C9 0.6789(6) 1.1436(3) 0.1365(3) 0.0610(14) Uani d . 1 . .
H H9 0.6382 1.1851 0.1423 0.073 Uiso calc R 1 . .
C C10 0.6157(5) 1.0999(2) 0.0822(2) 0.0498(12) Uani d . 1 . .
H H10 0.5363 1.1144 0.0518 0.060 Uiso calc R 1 . .
C C11 0.4624(4) 1.0389(2) -0.0559(2) 0.0404(11) Uani d . 1 . .
C C12 0.3897(5) 1.0786(2) -0.0953(2) 0.0458(11) Uani d . 1 . .
C C13 0.3001(4) 1.1223(2) -0.1402(2) 0.0386(10) Uani d . 1 . .
C C14 0.3382(5) 1.1498(2) -0.2021(2) 0.0504(12) Uani d . 1 . .
H H14 0.4253 1.1396 -0.2141 0.060 Uiso calc R 1 . .
C C15 0.2487(7) 1.1918(2) -0.2458(2) 0.0632(15) Uani d . 1 . .
H H15 0.2769 1.2102 -0.2860 0.076 Uiso calc R 1 . .
C C16 0.1194(7) 1.2065(3) -0.2303(3) 0.0667(15) Uani d . 1 . .
H H16 0.0590 1.2343 -0.2602 0.080 Uiso calc R 1 . .
C C17 0.0789(5) 1.1804(3) -0.1706(3) 0.0642(14) Uani d . 1 . .
H H17 -0.0097 1.1900 -0.1602 0.077 Uiso calc R 1 . .
C C18 0.1684(5) 1.1397(2) -0.1254(3) 0.0533(12) Uani d . 1 . .
H H18 0.1401 1.1235 -0.0842 0.064 Uiso calc R 1 . .
C C19 0.9258(5) 1.0057(3) -0.0370(3) 0.0612(14) Uani d . 1 . .
H H19A 0.9456 0.9589 -0.0418 0.092 Uiso calc R 1 . .
H H19B 0.9542 1.0191 0.0116 0.092 Uiso calc R 1 . .
H H19C 0.9765 1.0314 -0.0671 0.092 Uiso calc R 1 . .
C C20 0.7453(6) 1.1119(2) -0.0592(3) 0.0710(15) Uani d . 1 . .
H H20A 0.7928 1.1284 -0.0963 0.107 Uiso calc R 1 . .
H H20B 0.7953 1.1258 -0.0138 0.107 Uiso calc R 1 . .
H H20C 0.6518 1.1297 -0.0656 0.107 Uiso calc R 1 . .
C C21 0.7253(6) 1.0122(3) -0.1594(2) 0.0716(16) Uani d . 1 . .
H H21A 0.7990 1.0375 -0.1751 0.107 Uiso calc R 1 . .
H H21B 0.6362 1.0289 -0.1823 0.107 Uiso calc R 1 . .
H H21C 0.7340 0.9659 -0.1716 0.107 Uiso calc R 1 . .
C C22 0.4704(6) 0.9031(3) -0.1791(2) 0.0835(19) Uani d . 1 . .
H H22A 0.5626 0.8868 -0.1824 0.125 Uiso calc R 1 . .
H H22B 0.4596 0.9476 -0.1981 0.125 Uiso calc R 1 . .
H H22C 0.4016 0.8742 -0.2057 0.125 Uiso calc R 1 . .
C C23 0.2569(6) 0.9208(3) -0.1019(3) 0.0697(16) Uani d . 1 . .
H H23A 0.2120 0.8903 -0.1374 0.105 Uiso calc R 1 . .
H H23B 0.2408 0.9659 -0.1184 0.105 Uiso calc R 1 . .
H H23C 0.2191 0.9148 -0.0587 0.105 Uiso calc R 1 . .
C C24 0.4422(6) 0.8136(3) -0.0715(3) 0.0725(17) Uani d . 1 . .
H H24A 0.4217 0.8043 -0.0247 0.109 Uiso calc R 1 . .
H H24B 0.5317 0.7948 -0.0761 0.109 Uiso calc R 1 . .
H H24C 0.3710 0.7941 -0.1065 0.109 Uiso calc R 1 . .
C C25 0.4800(6) 0.9780(3) 0.1683(2) 0.0638(15) Uani d . 1 . .
H H25A 0.5080 1.0239 0.1753 0.096 Uiso calc R 1 . .
H H25B 0.5580 0.9494 0.1855 0.096 Uiso calc R 1 . .
H H25C 0.4046 0.9688 0.1941 0.096 Uiso calc R 1 . .
C C26 0.3291(6) 0.8838(3) 0.0838(3) 0.0706(16) Uani d . 1 . .
H H26A 0.2769 0.8880 0.1224 0.106 Uiso calc R 1 . .
H H26B 0.3959 0.8481 0.0938 0.106 Uiso calc R 1 . .
H H26C 0.2660 0.8741 0.0407 0.106 Uiso calc R 1 . .
C C27 0.2763(5) 1.0220(3) 0.0600(3) 0.0677(16) Uani d . 1 . .
H H27A 0.2163 1.0141 0.0947 0.101 Uiso calc R 1 . .
H H27B 0.2238 1.0165 0.0131 0.101 Uiso calc R 1 . .
H H27C 0.3127 1.0668 0.0653 0.101 Uiso calc R 1 . .
C C28 0.6955(5) 0.8309(2) 0.1165(2) 0.0443(11) Uani d . 1 . .
C C29 0.7102(5) 0.8412(3) 0.1906(2) 0.0558(13) Uani d . 1 . .
H H29 0.7395 0.8827 0.2097 0.067 Uiso calc R 1 . .
C C30 0.6813(6) 0.7903(3) 0.2350(3) 0.0701(16) Uani d . 1 . .
H H30 0.6910 0.7977 0.2838 0.084 Uiso calc R 1 . .
C C31 0.6384(7) 0.7290(4) 0.2078(4) 0.088(2) Uani d . 1 . .
H H31 0.6192 0.6951 0.2383 0.106 Uiso calc R 1 . .
C C32 0.6232(7) 0.7169(3) 0.1358(4) 0.091(2) Uani d . 1 . .
H H32 0.5930 0.6752 0.1175 0.109 Uiso calc R 1 . .
C C33 0.6539(6) 0.7681(3) 0.0904(3) 0.0659(15) Uani d . 1 . .
H H33 0.6462 0.7597 0.0418 0.079 Uiso calc R 1 . .
C C34 0.8435(4) 0.8478(2) 0.0054(2) 0.0404(10) Uani d . 1 . .
C C35 0.8159(5) 0.8479(2) -0.0685(2) 0.0502(12) Uani d . 1 . .
H H35 0.7431 0.8740 -0.0920 0.060 Uiso calc R 1 . .
C C36 0.8947(6) 0.8099(3) -0.1076(3) 0.0643(15) Uani d . 1 . .
H H36 0.8734 0.8103 -0.1571 0.077 Uiso calc R 1 . .
C C37 1.0031(6) 0.7718(3) -0.0754(3) 0.0642(14) Uani d . 1 . .
H H37 1.0567 0.7469 -0.1023 0.077 Uiso calc R 1 . .
C C38 1.0324(5) 0.7704(2) -0.0022(3) 0.0616(14) Uani d . 1 . .
H H38 1.1056 0.7441 0.0204 0.074 Uiso calc R 1 . .
C C39 0.9539(5) 0.8080(2) 0.0377(2) 0.0554(13) Uani d . 1 . .
H H39 0.9752 0.8067 0.0871 0.066 Uiso calc R 1 . .
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'
P P 0.1023 0.0942 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Fe1 C1 . . 94.06(16) ?
C11 Fe1 P1 . . 173.69(14) ?
C1 Fe1 P1 . . 84.07(13) ?
C11 Fe1 P2 . . 90.51(13) ?
C1 Fe1 P2 . . 81.56(13) ?
P1 Fe1 P2 . . 95.16(5) ?
C11 Fe1 P4 . . 81.08(13) ?
C1 Fe1 P4 . . 171.99(14) ?
P1 Fe1 P4 . . 101.42(5) ?
P2 Fe1 P4 . . 92.07(5) ?
C11 Fe1 P3 . . 79.82(13) ?
C1 Fe1 P3 . . 80.56(13) ?
P1 Fe1 P3 . . 93.92(5) ?
P2 Fe1 P3 . . 158.97(5) ?
P4 Fe1 P3 . . 104.66(5) ?
C3 P1 C34 . . 107.7(2) ?
C3 P1 C28 . . 100.65(19) ?
C34 P1 C28 . . 96.3(2) ?
C3 P1 Fe1 . . 102.26(14) ?
C34 P1 Fe1 . . 120.34(13) ?
C28 P1 Fe1 . . 127.17(15) ?
C27 P2 C26 . . 101.3(3) ?
C27 P2 C25 . . 97.7(2) ?
C26 P2 C25 . . 96.7(3) ?
C27 P2 Fe1 . . 115.56(18) ?
C26 P2 Fe1 . . 121.94(19) ?
C25 P2 Fe1 . . 119.18(18) ?
C19 P3 C21 . . 99.2(3) ?
C19 P3 C20 . . 96.8(3) ?
C21 P3 C20 . . 97.1(3) ?
C19 P3 Fe1 . . 121.53(17) ?
C21 P3 Fe1 . . 121.69(19) ?
C20 P3 Fe1 . . 115.26(19) ?
C24 P4 C23 . . 99.3(3) ?
C24 P4 C22 . . 97.7(3) ?
C23 P4 C22 . . 96.3(3) ?
C24 P4 Fe1 . . 120.82(17) ?
C23 P4 Fe1 . . 115.95(19) ?
C22 P4 Fe1 . . 121.8(2) ?
C10 C1 C2 . . 115.8(4) ?
C10 C1 Fe1 . . 124.3(3) ?
C2 C1 Fe1 . . 119.9(3) ?
C3 C2 C7 . . 118.3(4) ?
C3 C2 C1 . . 120.2(4) ?
C7 C2 C1 . . 121.5(4) ?
C4 C3 C2 . . 120.9(4) ?
C4 C3 P1 . . 126.9(4) ?
C2 C3 P1 . . 111.9(3) ?
C3 C4 C5 . . 120.4(4) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C6 C5 C4 . . 120.6(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 121.3(4) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 122.5(4) ?
C8 C7 C2 . . 119.1(4) ?
C6 C7 C2 . . 118.5(4) ?
C9 C8 C7 . . 120.0(4) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 120.6(5) ?
C8 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C1 C10 C9 . . 123.0(4) ?
C1 C10 H10 . . 118.5 ?
C9 C10 H10 . . 118.5 ?
C12 C11 Fe1 . . 174.3(4) ?
C11 C12 C13 . . 177.2(5) ?
C18 C13 C14 . . 116.5(4) ?
C18 C13 C12 . . 121.4(4) ?
C14 C13 C12 . . 122.1(4) ?
C15 C14 C13 . . 121.3(5) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C16 C15 C14 . . 120.5(5) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 119.7(5) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C16 C17 C18 . . 120.5(5) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C13 . . 121.5(5) ?
C17 C18 H18 . . 119.3 ?
C13 C18 H18 . . 119.3 ?
P3 C19 H19A . . 109.5 ?
P3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
P3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
P3 C20 H20A . . 109.5 ?
P3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
P3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
P3 C21 H21A . . 109.5 ?
P3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
P3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
P4 C22 H22A . . 109.5 ?
P4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
P4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
P4 C23 H23A . . 109.5 ?
P4 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
P4 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
P4 C24 H24A . . 109.5 ?
P4 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
P4 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
P2 C25 H25A . . 109.5 ?
P2 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
P2 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
P2 C26 H26A . . 109.5 ?
P2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
P2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
P2 C27 H27A . . 109.5 ?
P2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
P2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C33 C28 C29 . . 117.9(4) ?
C33 C28 P1 . . 120.4(3) ?
C29 C28 P1 . . 121.7(4) ?
C30 C29 C28 . . 120.5(5) ?
C30 C29 H29 . . 119.7 ?
C28 C29 H29 . . 119.7 ?
C31 C30 C29 . . 120.4(5) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C30 C31 C32 . . 120.8(5) ?
C30 C31 H31 . . 119.6 ?
C32 C31 H31 . . 119.6 ?
C31 C32 C33 . . 119.1(6) ?
C31 C32 H32 . . 120.4 ?
C33 C32 H32 . . 120.4 ?
C28 C33 C32 . . 121.2(5) ?
C28 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C35 C34 C39 . . 117.1(4) ?
C35 C34 P1 . . 119.0(3) ?
C39 C34 P1 . . 123.9(3) ?
C36 C35 C34 . . 121.0(4) ?
C36 C35 H35 . . 119.5 ?
C34 C35 H35 . . 119.5 ?
C37 C36 C35 . . 121.2(5) ?
C37 C36 H36 . . 119.4 ?
C35 C36 H36 . . 119.4 ?
C36 C37 C38 . . 119.1(5) ?
C36 C37 H37 . . 120.5 ?
C38 C37 H37 . . 120.5 ?
C37 C38 C39 . . 120.4(5) ?
C37 C38 H38 . . 119.8 ?
C39 C38 H38 . . 119.8 ?
C38 C39 C34 . . 121.2(4) ?
C38 C39 H39 . . 119.4 ?
C34 C39 H39 . . 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C11 . 1.918(5) ?
Fe1 C1 . 2.015(4) ?
Fe1 P1 . 2.2485(12) ?
Fe1 P2 . 2.2601(12) ?
Fe1 P4 . 2.2882(13) ?
Fe1 P3 . 2.2902(12) ?
P1 C3 . 1.838(4) ?
P1 C34 . 1.846(4) ?
P1 C28 . 1.857(4) ?
P2 C27 . 1.827(5) ?
P2 C26 . 1.831(6) ?
P2 C25 . 1.832(5) ?
P3 C19 . 1.827(5) ?
P3 C21 . 1.826(5) ?
P3 C20 . 1.833(5) ?
P4 C24 . 1.825(6) ?
P4 C23 . 1.836(6) ?
P4 C22 . 1.846(5) ?
C1 C10 . 1.380(6) ?
C1 C2 . 1.434(6) ?
C2 C3 . 1.407(6) ?
C2 C7 . 1.432(6) ?
C3 C4 . 1.375(6) ?
C4 C5 . 1.395(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.348(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.417(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.398(7) ?
C8 C9 . 1.363(7) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.413(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.230(6) ?
C12 C13 . 1.416(6) ?
C13 C18 . 1.392(6) ?
C13 C14 . 1.402(6) ?
C14 C15 . 1.381(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.362(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.364(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.380(6) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 C33 . 1.384(6) ?
C28 C29 . 1.410(6) ?
C29 C30 . 1.380(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.367(8) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.376(9) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.401(8) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 C35 . 1.390(6) ?
C34 C39 . 1.392(6) ?
C35 C36 . 1.376(7) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.358(7) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.375(7) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.379(7) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Fe1 P1 C3 . . . . -10.24(18) ?
P2 Fe1 P1 C3 . . . . -91.18(14) ?
P4 Fe1 P1 C3 . . . . 175.66(14) ?
P3 Fe1 P1 C3 . . . . 69.83(14) ?
C1 Fe1 P1 C34 . . . . -129.5(2) ?
P2 Fe1 P1 C34 . . . . 149.58(16) ?
P4 Fe1 P1 C34 . . . . 56.41(17) ?
P3 Fe1 P1 C34 . . . . -49.41(16) ?
C1 Fe1 P1 C28 . . . . 103.5(2) ?
P2 Fe1 P1 C28 . . . . 22.53(19) ?
P4 Fe1 P1 C28 . . . . -70.63(19) ?
P3 Fe1 P1 C28 . . . . -176.46(19) ?
C11 Fe1 P2 C27 . . . . -5.6(3) ?
C1 Fe1 P2 C27 . . . . 88.4(2) ?
P1 Fe1 P2 C27 . . . . 171.6(2) ?
P4 Fe1 P2 C27 . . . . -86.7(2) ?
P3 Fe1 P2 C27 . . . . 56.4(3) ?
C11 Fe1 P2 C26 . . . . 118.1(3) ?
C1 Fe1 P2 C26 . . . . -147.9(2) ?
P1 Fe1 P2 C26 . . . . -64.7(2) ?
P4 Fe1 P2 C26 . . . . 37.0(2) ?
P3 Fe1 P2 C26 . . . . -179.9(2) ?
C11 Fe1 P2 C25 . . . . -121.5(2) ?
C1 Fe1 P2 C25 . . . . -27.5(2) ?
P1 Fe1 P2 C25 . . . . 55.7(2) ?
P4 Fe1 P2 C25 . . . . 157.4(2) ?
P3 Fe1 P2 C25 . . . . -59.5(2) ?
C11 Fe1 P3 C19 . . . . 165.2(3) ?
C1 Fe1 P3 C19 . . . . 69.2(3) ?
P1 Fe1 P3 C19 . . . . -14.1(2) ?
P2 Fe1 P3 C19 . . . . 101.4(3) ?
P4 Fe1 P3 C19 . . . . -117.0(2) ?
C11 Fe1 P3 C21 . . . . -68.0(3) ?
C1 Fe1 P3 C21 . . . . -163.9(3) ?
P1 Fe1 P3 C21 . . . . 112.8(2) ?
P2 Fe1 P3 C21 . . . . -131.8(3) ?
P4 Fe1 P3 C21 . . . . 9.9(2) ?
C11 Fe1 P3 C20 . . . . 48.9(3) ?
C1 Fe1 P3 C20 . . . . -47.0(3) ?
P1 Fe1 P3 C20 . . . . -130.3(2) ?
P2 Fe1 P3 C20 . . . . -14.9(3) ?
P4 Fe1 P3 C20 . . . . 126.8(2) ?
C11 Fe1 P4 C24 . . . . -165.1(3) ?
P1 Fe1 P4 C24 . . . . 20.8(2) ?
P2 Fe1 P4 C24 . . . . -74.9(2) ?
P3 Fe1 P4 C24 . . . . 117.9(2) ?
C11 Fe1 P4 C23 . . . . -45.2(2) ?
P1 Fe1 P4 C23 . . . . 140.7(2) ?
P2 Fe1 P4 C23 . . . . 45.0(2) ?
P3 Fe1 P4 C23 . . . . -122.1(2) ?
C11 Fe1 P4 C22 . . . . 71.3(3) ?
P1 Fe1 P4 C22 . . . . -102.8(3) ?
P2 Fe1 P4 C22 . . . . 161.5(3) ?
P3 Fe1 P4 C22 . . . . -5.7(3) ?
C11 Fe1 C1 C10 . . . . 15.3(4) ?
P1 Fe1 C1 C10 . . . . -170.7(4) ?
P2 Fe1 C1 C10 . . . . -74.6(4) ?
P3 Fe1 C1 C10 . . . . 94.3(4) ?
C11 Fe1 C1 C2 . . . . -165.4(3) ?
P1 Fe1 C1 C2 . . . . 8.5(3) ?
P2 Fe1 C1 C2 . . . . 104.7(3) ?
P3 Fe1 C1 C2 . . . . -86.5(3) ?
C10 C1 C2 C3 . . . . 177.1(4) ?
Fe1 C1 C2 C3 . . . . -2.2(5) ?
C10 C1 C2 C7 . . . . -1.6(6) ?
Fe1 C1 C2 C7 . . . . 179.1(3) ?
C7 C2 C3 C4 . . . . -3.3(6) ?
C1 C2 C3 C4 . . . . 177.9(4) ?
C7 C2 C3 P1 . . . . 171.0(3) ?
C1 C2 C3 P1 . . . . -7.8(5) ?
C34 P1 C3 C4 . . . . -46.0(4) ?
C28 P1 C3 C4 . . . . 54.1(4) ?
Fe1 P1 C3 C4 . . . . -173.8(4) ?
C34 P1 C3 C2 . . . . 140.1(3) ?
C28 P1 C3 C2 . . . . -119.7(3) ?
Fe1 P1 C3 C2 . . . . 12.3(3) ?
C2 C3 C4 C5 . . . . 0.8(7) ?
P1 C3 C4 C5 . . . . -172.6(4) ?
C3 C4 C5 C6 . . . . 1.6(7) ?
C4 C5 C6 C7 . . . . -1.3(8) ?
C5 C6 C7 C8 . . . . 178.7(5) ?
C5 C6 C7 C2 . . . . -1.2(7) ?
C3 C2 C7 C8 . . . . -176.5(4) ?
C1 C2 C7 C8 . . . . 2.3(6) ?
C3 C2 C7 C6 . . . . 3.5(6) ?
C1 C2 C7 C6 . . . . -177.8(4) ?
C6 C7 C8 C9 . . . . 179.6(5) ?
C2 C7 C8 C9 . . . . -0.4(7) ?
C7 C8 C9 C10 . . . . -2.0(8) ?
C2 C1 C10 C9 . . . . -0.9(7) ?
Fe1 C1 C10 C9 . . . . 178.4(4) ?
C8 C9 C10 C1 . . . . 2.8(8) ?
C18 C13 C14 C15 . . . . -0.1(7) ?
C12 C13 C14 C15 . . . . 179.3(4) ?
C13 C14 C15 C16 . . . . -1.3(7) ?
C14 C15 C16 C17 . . . . 1.0(8) ?
C15 C16 C17 C18 . . . . 0.7(8) ?
C16 C17 C18 C13 . . . . -2.1(8) ?
C14 C13 C18 C17 . . . . 1.8(7) ?
C12 C13 C18 C17 . . . . -177.6(4) ?
C3 P1 C28 C33 . . . . -157.4(4) ?
C34 P1 C28 C33 . . . . -48.0(4) ?
Fe1 P1 C28 C33 . . . . 88.2(4) ?
C3 P1 C28 C29 . . . . 22.2(4) ?
C34 P1 C28 C29 . . . . 131.6(4) ?
Fe1 P1 C28 C29 . . . . -92.3(4) ?
C33 C28 C29 C30 . . . . -1.1(7) ?
P1 C28 C29 C30 . . . . 179.3(4) ?
C28 C29 C30 C31 . . . . 0.2(9) ?
C29 C30 C31 C32 . . . . 0.0(10) ?
C30 C31 C32 C33 . . . . 0.7(11) ?
C29 C28 C33 C32 . . . . 1.8(8) ?
P1 C28 C33 C32 . . . . -178.6(5) ?
C31 C32 C33 C28 . . . . -1.7(10) ?
C3 P1 C34 C35 . . . . -126.4(4) ?
C28 P1 C34 C35 . . . . 130.3(4) ?
Fe1 P1 C34 C35 . . . . -10.0(4) ?
C3 P1 C34 C39 . . . . 54.7(4) ?
C28 P1 C34 C39 . . . . -48.6(4) ?
Fe1 P1 C34 C39 . . . . 171.2(3) ?
C39 C34 C35 C36 . . . . 0.2(7) ?
P1 C34 C35 C36 . . . . -178.7(4) ?
C34 C35 C36 C37 . . . . -0.9(8) ?
C35 C36 C37 C38 . . . . 1.2(8) ?
C36 C37 C38 C39 . . . . -0.8(8) ?
C37 C38 C39 C34 . . . . 0.2(8) ?
C35 C34 C39 C38 . . . . 0.1(7) ?
P1 C34 C39 C38 . . . . 179.0(4) ?
