#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:05:35 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185432 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039077.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_7039077
loop_
_publ_author_name
'Hoidn, Christian M.'
'Wolf, Robert'
_publ_section_title
;
 Reaction of a 2,4,6-triphenylphosphinine ferrate anion with
 electrophiles: a new route to phosphacyclohexadienyl complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8875
_journal_page_last               8884
_journal_paper_doi               10.1039/c6dt00336b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C39 H36 B Fe O2 P, C6 H12 O3'
_chemical_formula_sum            'C45 H48 B Fe O5 P'
_chemical_formula_weight         766.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-20 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                99.662(3)
_cell_angle_beta                 105.624(3)
_cell_angle_gamma                108.818(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4433(3)
_cell_length_b                   12.5938(3)
_cell_length_c                   15.2161(5)
_cell_measurement_reflns_used    10515
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      73.4820
_cell_measurement_theta_min      4.3150
_cell_volume                     1919.34(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega  -98.00   -4.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  125.0000  -90.0000 94

  2 omega   14.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   37.0000 -150.0000 98

  3 omega  -32.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064  -37.0000   30.0000 99

  4 omega   23.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000  150.0000 86

  5 omega   40.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   30.0000 26

  6 omega   32.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -150.0000 45

  7 omega   32.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  120.0000 45

  8 omega   34.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -60.0000 39

  9 omega   26.00  145.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800    0.0000   30.0000 119

 10 omega   25.00  109.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -94.0000 -120.0000 84

 11 omega   37.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -125.0000  150.0000 83

 12 omega   79.00  158.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   30.0000   60.0000 79

 13 omega   33.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -30.0000  150.0000 31

 14 omega   28.00  135.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -60.0000 107

 15 omega -115.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -57.0000   90.0000 104

 16 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7064  -77.0000   30.0000 112

 17 omega   11.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7064   57.0000  -60.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151853000
_diffrn_orient_matrix_UB_12      0.0581064000
_diffrn_orient_matrix_UB_13      0.0914716000
_diffrn_orient_matrix_UB_21      -0.1507522000
_diffrn_orient_matrix_UB_22      -0.0623756000
_diffrn_orient_matrix_UB_23      -0.0458637000
_diffrn_orient_matrix_UB_31      0.0059049000
_diffrn_orient_matrix_UB_32      -0.1041587000
_diffrn_orient_matrix_UB_33      0.0389599000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14467
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.576
_diffrn_reflns_theta_min         3.862
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3822
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.1804
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0337
_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)+(0.0534P)²+0.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7176
_reflns_number_total             7380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00336b2.cif
_cod_data_source_block           cmh032_ap
_cod_depositor_comments
'Adding full bibliography for 7039074--7039080.cif.'
_cod_original_cell_volume        1919.32(11)
_cod_database_code               7039077
_chemical_oxdiff_formula         C60H20FeBPO2
_chemical_oxdiff_usercomment     Hexan-Fraktion
_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.
;
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.028) H2(0.028) H11A(0.059) H11B(0.059) H11C(0.059)
 H12A(0.059) H12B(0.059) H12C(0.059) H13A(0.047) H13B(0.047) H13C(0.047)
 H14A(0.048) H14B(0.048) H14C(0.048) H15A(0.054) H15B(0.054) H15C(0.054)
 H17(0.036) H18(0.04) H19(0.044) H20(0.043) H21(0.035) H23(0.034) H24(0.038)
 H25(0.044) H26(0.044) H27(0.036) H29(0.033) H30(0.038) H31(0.042) H32(0.042)
 H33(0.036) H35(0.045) H36(0.041) H37(0.037) H38(0.039) H40A(0.05) H40B(0.05)
 H41A(0.05) H41B(0.05) H42A(0.046) H42B(0.046) H43A(0.05) H43B(0.05)
 H44A(0.044) H44B(0.044) H45A(0.05) H45B(0.05)
 Fixed X: H4(0.1921) H2(0.2285) H11A(-0.1498) H11B(-0.2631) H11C(-0.124) H12A(-
 0.0942) H12B(-0.2421) H12C(-0.1456) H13A(-0.0131) H13B(-0.1631) H13C(-0.0572)
 H14A(0.0075) H14B(-0.1141) H14C(0.0229) H15A(-0.0847) H15B(-0.1929) H15C(-
 0.0438) H17(0.0956) H18(0.0373) H19(0.0393) H20(0.1024) H21(0.1644)
 H23(0.1772) H24(0.1944) H25(0.2653) H26(0.3278) H27(0.3186) H29(0.4966)
 H30(0.7107) H31(0.7892) H32(0.6506) H33(0.4363) H35(0.1336) H36(0.2157)
 H37(0.3747) H38(0.4598) H40A(0.4975) H40B(0.3784) H41A(0.402) H41B(0.5145)
 H42A(0.6574) H42B(0.5498) H43A(0.6617) H43B(0.5323) H44A(0.5596) H44B(0.4241)
 H45A(0.4004) H45B(0.5288)
 Fixed Y: H4(0.6403) H2(0.8902) H11A(0.3856) H11B(0.3911) H11C(0.4155)
 H12A(0.584) H12B(0.5264) H12C(0.4647) H13A(0.8865) H13B(0.8168) H13C(0.7852)
 H14A(0.8719) H14B(0.883) H14C(0.928) H15A(0.5613) H15B(0.6139) H15C(0.6961)
 H17(0.4682) H18(0.2747) H19(0.1393) H20(0.1997) H21(0.3935) H23(0.7523)
 H24(0.8846) H25(1.0824) H26(1.1468) H27(1.0159) H29(0.9149) H30(0.9312)
 H31(0.8056) H32(0.6598) H33(0.6419) H35(0.9783) H36(1.0024) H37(0.9355)
 H38(0.8414) H40A(0.2639) H40B(0.2835) H41A(0.4533) H41B(0.4482) H42A(0.6273)
 H42B(0.6387) H43A(0.6761) H43B(0.5649) H44A(0.7985) H44B(0.6914) H45A(0.7069)
 H45B(0.8217)
 Fixed Z: H4(0.1889) H2(0.4149) H11A(0.2141) H11B(0.2517) H11C(0.3236)
 H12A(0.0655) H12B(0.0565) H12C(0.0892) H13A(0.2094) H13B(0.1504) H13C(0.117)
 H14A(0.456) H14B(0.3865) H14C(0.3732) H15A(0.4568) H15B(0.4467) H15C(0.4965)
 H17(0.1185) H18(0.0418) H19(0.1275) H20(0.2911) H21(0.3689) H23(0.1094)
 H24(0.0206) H25(0.094) H26(0.2574) H27(0.3473) H29(0.4232) H30(0.4453)
 H31(0.5142) H32(0.5565) H33(0.5329) H35(0.7149) H36(0.8783) H37(0.9414)
 H38(0.844) H40A(0.7273) H40B(0.7497) H41A(0.7115) H41B(0.6725) H42A(0.7929)
 H42B(0.7105) H43A(0.9477) H43B(0.9229) H44A(0.9932) H44B(0.96) H45A(1.1059)
 H45B(1.154)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Fe1 Fe 0.06189(2) 0.67511(2) 0.30623(2) 0.02190(8) Uani 1 1 d .
P1 P 0.17553(4) 0.61508(3) 0.42152(3) 0.02449(10) Uani 1 1 d .
O1 O 0.37873(11) 0.80509(10) 0.65099(8) 0.0294(2) Uani 1 1 d .
O2 O 0.21906(11) 0.87031(11) 0.58717(8) 0.0309(2) Uani 1 1 d .
C5 C 0.18078(15) 0.57885(13) 0.30446(10) 0.0240(3) Uani 1 1 d .
C4 C 0.21421(14) 0.66653(13) 0.25787(10) 0.0235(3) Uani 1 1 d .
H4 H 0.1921 0.6403 0.1889 0.028 Uiso 1 1 calc R
C3 C 0.23365(14) 0.78469(13) 0.29718(11) 0.0232(3) Uani 1 1 d .
C2 C 0.23558(14) 0.81565(13) 0.39269(10) 0.0234(3) Uani 1 1 d .
H2 H 0.2285 0.8902 0.4149 0.028 Uiso 1 1 calc R
C1 C 0.30519(15) 0.76894(13) 0.46798(11) 0.0246(3) Uani 1 1 d .
C6 C -0.12832(15) 0.55206(15) 0.26990(12) 0.0302(3) Uani 1 1 d .
C7 C -0.11928(15) 0.60331(14) 0.19380(12) 0.0290(3) Uani 1 1 d .
C8 C -0.08369(15) 0.72590(14) 0.22905(11) 0.0269(3) Uani 1 1 d .
C9 C -0.06928(15) 0.75095(14) 0.32738(12) 0.0270(3) Uani 1 1 d .
C10 C -0.09757(15) 0.64366(15) 0.35262(12) 0.0288(3) Uani 1 1 d .
C11 C -0.17009(18) 0.42461(16) 0.26434(15) 0.0391(4) Uani 1 1 d .
H11A H -0.1498 0.3856 0.2141 0.059 Uiso 1 1 calc GR
H11B H -0.2631 0.3911 0.2517 0.059 Uiso 1 1 calc GR
H11C H -0.1240 0.4155 0.3236 0.059 Uiso 1 1 calc GR
C12 C -0.15336(19) 0.53878(17) 0.09206(13) 0.0393(4) Uani 1 1 d .
H12A H -0.0942 0.5840 0.0655 0.059 Uiso 1 1 calc GR
H12B H -0.2421 0.5264 0.0565 0.059 Uiso 1 1 calc GR
H12C H -0.1456 0.4647 0.0892 0.059 Uiso 1 1 calc GR
C13 C -0.07885(17) 0.81124(15) 0.17129(12) 0.0314(3) Uani 1 1 d .
H13A H -0.0131 0.8865 0.2094 0.047 Uiso 1 1 calc GR
H13B H -0.1631 0.8168 0.1504 0.047 Uiso 1 1 calc GR
H13C H -0.0572 0.7852 0.1170 0.047 Uiso 1 1 calc GR
C14 C -0.03516(17) 0.86910(15) 0.39155(12) 0.0318(3) Uani 1 1 d .
H14A H 0.0075 0.8719 0.4560 0.048 Uiso 1 1 calc GR
H14B H -0.1141 0.8830 0.3865 0.048 Uiso 1 1 calc GR
H14C H 0.0229 0.9280 0.3732 0.048 Uiso 1 1 calc GR
C15 C -0.10544(18) 0.62726(17) 0.44662(13) 0.0359(4) Uani 1 1 d .
H15A H -0.0847 0.5613 0.4568 0.054 Uiso 1 1 calc GR
H15B H -0.1929 0.6139 0.4467 0.054 Uiso 1 1 calc GR
H15C H -0.0438 0.6961 0.4965 0.054 Uiso 1 1 calc GR
C16 C 0.13776(15) 0.45380(14) 0.25292(11) 0.0252(3) Uani 1 1 d .
C17 C 0.09809(16) 0.41503(14) 0.15390(12) 0.0303(3) Uani 1 1 d .
H17 H 0.0956 0.4682 0.1185 0.036 Uiso 1 1 calc R
C18 C 0.06236(17) 0.29851(15) 0.10769(12) 0.0336(4) Uani 1 1 d .
H18 H 0.0373 0.2747 0.0418 0.040 Uiso 1 1 calc R
C19 C 0.06370(18) 0.21734(15) 0.15869(13) 0.0366(4) Uani 1 1 d .
H19 H 0.0393 0.1393 0.1275 0.044 Uiso 1 1 calc R
C20 C 0.10159(18) 0.25368(15) 0.25632(13) 0.0357(4) Uani 1 1 d .
H20 H 0.1024 0.1997 0.2911 0.043 Uiso 1 1 calc R
C21 C 0.13857(16) 0.37039(14) 0.30298(12) 0.0294(3) Uani 1 1 d .
H21 H 0.1644 0.3935 0.3689 0.035 Uiso 1 1 calc R
C22 C 0.24349(14) 0.86818(13) 0.23852(11) 0.0246(3) Uani 1 1 d .
C23 C 0.20788(16) 0.83151(14) 0.13982(11) 0.0280(3) Uani 1 1 d .
H23 H 0.1772 0.7523 0.1094 0.034 Uiso 1 1 calc R
C24 C 0.21737(16) 0.91094(15) 0.08614(12) 0.0318(3) Uani 1 1 d .
H24 H 0.1944 0.8846 0.0206 0.038 Uiso 1 1 calc R
C25 C 0.26100(18) 1.02927(16) 0.12999(13) 0.0364(4) Uani 1 1 d .
H25 H 0.2653 1.0824 0.0940 0.044 Uiso 1 1 calc R
C26 C 0.29799(18) 1.06745(15) 0.22757(13) 0.0363(4) Uani 1 1 d .
H26 H 0.3278 1.1468 0.2574 0.044 Uiso 1 1 calc R
C27 C 0.29113(16) 0.98847(14) 0.28149(12) 0.0298(3) Uani 1 1 d .
H27 H 0.3186 1.0159 0.3473 0.036 Uiso 1 1 calc R
C28 C 0.44325(15) 0.77743(14) 0.47662(10) 0.0253(3) Uani 1 1 d .
C29 C 0.52700(16) 0.86358(14) 0.45016(11) 0.0279(3) Uani 1 1 d .
H29 H 0.4966 0.9149 0.4232 0.033 Uiso 1 1 calc R
C30 C 0.65593(16) 0.87362(15) 0.46364(12) 0.0320(4) Uani 1 1 d .
H30 H 0.7107 0.9312 0.4453 0.038 Uiso 1 1 calc R
C31 C 0.70273(17) 0.79808(17) 0.50423(12) 0.0354(4) Uani 1 1 d .
H31 H 0.7892 0.8056 0.5142 0.042 Uiso 1 1 calc R
C32 C 0.61990(17) 0.71120(17) 0.52987(12) 0.0348(4) Uani 1 1 d .
H32 H 0.6506 0.6598 0.5565 0.042 Uiso 1 1 calc R
C33 C 0.49130(16) 0.70078(15) 0.51587(11) 0.0299(3) Uani 1 1 d .
H33 H 0.4363 0.6419 0.5329 0.036 Uiso 1 1 calc R
C34 C 0.24957(16) 0.89602(14) 0.68518(11) 0.0278(3) Uani 1 1 d .
C35 C 0.19813(19) 0.95143(17) 0.74077(13) 0.0371(4) Uani 1 1 d .
H35 H 0.1336 0.9783 0.7149 0.045 Uiso 1 1 calc R
C36 C 0.24776(18) 0.96528(16) 0.83800(12) 0.0341(4) Uani 1 1 d .
H36 H 0.2157 1.0024 0.8783 0.041 Uiso 1 1 calc R
C37 C 0.34390(17) 0.92497(15) 0.87610(11) 0.0311(3) Uani 1 1 d .
H37 H 0.3747 0.9355 0.9414 0.037 Uiso 1 1 calc R
C38 C 0.39552(17) 0.86893(16) 0.81889(12) 0.0322(3) Uani 1 1 d .
H38 H 0.4598 0.8414 0.8440 0.039 Uiso 1 1 calc R
C39 C 0.34580(15) 0.85677(14) 0.72306(11) 0.0261(3) Uani 1 1 d .
B1 B 0.30060(17) 0.81530(15) 0.56839(12) 0.0254(3) Uani 1 1 d .
O3 O 0.54209(13) 0.42537(11) 0.80014(9) 0.0374(3) Uani 1 1 d .
O4 O 0.51944(13) 0.65943(12) 0.83194(9) 0.0379(3) Uani 1 1 d .
O5 O 0.55418(13) 0.69413(12) 1.07612(9) 0.0404(3) Uani 1 1 d .
C40 C 0.4724(2) 0.30270(16) 0.77531(13) 0.0418(4) Uani 1 1 d .
H40A H 0.4975 0.2639 0.7273 0.050 Uiso 1 1 calc R
H40B H 0.3784 0.2835 0.7497 0.050 Uiso 1 1 calc R
C41 C 0.4964(2) 0.47609(18) 0.72876(13) 0.0413(4) Uani 1 1 d .
H41A H 0.4020 0.4533 0.7115 0.050 Uiso 1 1 calc R
H41B H 0.5145 0.4482 0.6725 0.050 Uiso 1 1 calc R
C42 C 0.56350(19) 0.60658(17) 0.76433(13) 0.0386(4) Uani 1 1 d .
H42A H 0.6574 0.6273 0.7929 0.046 Uiso 1 1 calc R
H42B H 0.5498 0.6387 0.7105 0.046 Uiso 1 1 calc R
C43 C 0.5664(2) 0.64659(18) 0.92418(13) 0.0416(4) Uani 1 1 d .
H43A H 0.6617 0.6761 0.9477 0.050 Uiso 1 1 calc R
H43B H 0.5323 0.5649 0.9229 0.050 Uiso 1 1 calc R
C44 C 0.51878(19) 0.71583(17) 0.98692(13) 0.0371(4) Uani 1 1 d .
H44A H 0.5596 0.7985 0.9932 0.044 Uiso 1 1 calc R
H44B H 0.4241 0.6914 0.9600 0.044 Uiso 1 1 calc R
C45 C 0.4951(2) 0.73702(16) 1.13735(14) 0.0414(4) Uani 1 1 d .
H45A H 0.4004 0.7069 1.1059 0.050 Uiso 1 1 calc R
H45B H 0.5288 0.8217 1.1540 0.050 Uiso 1 1 calc R
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 1 1 0.1477 -7.0000 1.0000 1.0000 0.2559 0.9470 -0.1065
-1 -7 5 0.1587 -1.0000 -7.0000 5.0000 0.0658 0.3581 0.9180
5 -6 3 0.1487 5.0000 -6.0000 3.0000 -0.1502 -0.5171 0.7714
4 5 -5 0.1693 4.0000 5.0000 -5.0000 -0.2276 -0.6856 -0.6920
-6 6 -3 0.1692 -6.0000 6.0000 -3.0000 0.1653 0.6679 -0.7773
-2 8 -5 0.1639 -2.0000 8.0000 -5.0000 0.0379 0.0318 -1.0399
-3 0 10 0.0948 -3.0000 0.0000 10.0000 0.9603 -0.0064 0.3719
4 -3 -8 0.1131 4.0000 -3.0000 -8.0000 -0.9668 -0.0490 0.0244
7 -2 0 0.1970 7.0000 -2.0000 0.0000 -0.2225 -0.9305 0.2497
-3 2 -8 0.1232 -3.0000 2.0000 -8.0000 -0.5700 0.6944 -0.5377
-3 -1 -7 0.1113 -3.0000 -1.0000 -7.0000 -0.6529 0.8357 -0.1863
0 -8 2 0.1563 -0.0000 -8.0000 2.0000 -0.2819 0.4073 0.9112
3 -3 8 0.1392 3.0000 -3.0000 8.0000 0.5119 -0.6320 0.6419
3 1 7 0.1527 3.0000 1.0000 7.0000 0.6529 -0.8357 0.1863
0 7 0 0.2097 0.0000 7.0000 0.0000 0.4067 -0.4366 -0.7291
2 -8 1 0.1393 2.0000 -8.0000 1.0000 -0.4038 0.1516 0.8840
1 -1 -9 0.0876 1.0000 -1.0000 -9.0000 -0.8965 0.3244 -0.2406
-1 1 9 0.0928 -1.0000 1.0000 9.0000 0.8965 -0.3244 0.2406
6 -6 -4 0.1406 6.0000 -6.0000 -4.0000 -0.8056 -0.3468 0.5045
0 6 -7 0.1342 0.0000 6.0000 -7.0000 -0.2917 -0.0532 -0.8977
-6 2 8 0.1101 -6.0000 2.0000 8.0000 0.9391 0.4129 0.0679
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
C5 Fe1 P1 47.95(4) . .
C5 Fe1 C7 114.62(6) . .
C5 Fe1 C8 148.26(6) . .
C4 Fe1 P1 79.11(4) . .
C4 Fe1 C5 39.51(6) . .
C4 Fe1 C7 110.98(6) . .
C4 Fe1 C8 120.62(6) . .
C3 Fe1 P1 91.62(4) . .
C3 Fe1 C5 73.72(6) . .
C3 Fe1 C4 40.20(6) . .
C3 Fe1 C2 40.40(6) . .
C3 Fe1 C6 162.25(7) . .
C3 Fe1 C7 123.51(6) . .
C3 Fe1 C8 103.94(6) . .
C3 Fe1 C9 116.12(6) . .
C3 Fe1 C10 152.15(7) . .
C2 Fe1 P1 71.06(4) . .
C2 Fe1 C5 85.65(6) . .
C2 Fe1 C4 71.32(6) . .
C2 Fe1 C7 151.56(6) . .
C2 Fe1 C8 113.52(6) . .
C6 Fe1 P1 100.96(5) . .
C6 Fe1 C5 105.58(6) . .
C6 Fe1 C4 129.97(7) . .
C6 Fe1 C2 156.60(7) . .
C6 Fe1 C7 39.96(6) . .
C6 Fe1 C8 66.97(6) . .
C6 Fe1 C9 67.42(7) . .
C7 Fe1 P1 137.27(5) . .
C7 Fe1 C8 39.64(6) . .
C8 Fe1 P1 160.27(5) . .
C9 Fe1 P1 122.02(5) . .
C9 Fe1 C5 167.81(6) . .
C9 Fe1 C4 152.49(6) . .
C9 Fe1 C2 97.55(6) . .
C9 Fe1 C7 67.01(6) . .
C9 Fe1 C8 39.81(6) . .
C10 Fe1 P1 93.55(5) . .
C10 Fe1 C5 128.22(6) . .
C10 Fe1 C4 166.83(6) . .
C10 Fe1 C2 116.87(6) . .
C10 Fe1 C6 40.31(7) . .
C10 Fe1 C7 67.26(7) . .
C10 Fe1 C8 67.05(6) . .
C10 Fe1 C9 40.12(6) . .
C5 P1 Fe1 60.68(5) . .
C5 P1 C1 99.20(7) . .
C1 P1 Fe1 87.67(5) . .
C39 O1 B1 105.27(12) . .
B1 O2 C34 105.10(12) . .
P1 C5 Fe1 71.37(5) . .
C4 C5 Fe1 70.09(9) . .
C4 C5 P1 120.62(12) . .
C4 C5 C16 120.11(13) . .
C16 C5 Fe1 126.97(10) . .
C16 C5 P1 119.04(11) . .
Fe1 C4 H4 116.9 . .
C5 C4 Fe1 70.40(9) . .
C5 C4 H4 116.9 . .
C5 C4 C3 122.58(14) . .
C3 C4 Fe1 68.71(8) . .
C3 C4 H4 116.9 . .
C4 C3 Fe1 71.09(8) . .
C4 C3 C2 116.84(13) . .
C4 C3 C22 120.58(13) . .
C2 C3 Fe1 70.78(8) . .
C2 C3 C22 122.49(14) . .
C22 C3 Fe1 125.69(10) . .
Fe1 C2 H2 117.1 . .
C3 C2 Fe1 68.82(8) . .
C3 C2 H2 117.1 . .
C3 C2 C1 120.42(13) . .
C1 C2 Fe1 105.77(10) . .
C1 C2 H2 117.1 . .
C2 C1 P1 95.50(9) . .
C2 C1 B1 113.00(13) . .
C28 C1 P1 114.67(11) . .
C28 C1 C2 118.24(13) . .
C28 C1 B1 109.84(12) . .
B1 C1 P1 104.11(10) . .
C7 C6 Fe1 70.65(9) . .
C7 C6 C10 107.81(14) . .
C7 C6 C11 126.81(16) . .
C10 C6 Fe1 69.61(9) . .
C10 C6 C11 125.29(16) . .
C11 C6 Fe1 127.88(12) . .
C6 C7 Fe1 69.39(9) . .
C6 C7 C12 126.20(16) . .
C8 C7 Fe1 70.60(9) . .
C8 C7 C6 108.16(14) . .
C8 C7 C12 125.41(15) . .
C12 C7 Fe1 129.90(12) . .
C7 C8 Fe1 69.76(9) . .
C7 C8 C9 107.98(14) . .
C7 C8 C13 126.24(15) . .
C9 C8 Fe1 69.21(9) . .
C9 C8 C13 125.36(15) . .
C13 C8 Fe1 132.30(11) . .
C8 C9 Fe1 70.98(9) . .
C8 C9 C14 125.67(15) . .
C10 C9 Fe1 69.54(9) . .
C10 C9 C8 108.06(14) . .
C10 C9 C14 126.24(15) . .
C14 C9 Fe1 126.77(11) . .
C6 C10 Fe1 70.09(9) . .
C6 C10 C15 125.52(15) . .
C9 C10 Fe1 70.35(9) . .
C9 C10 C6 107.98(14) . .
C9 C10 C15 126.30(16) . .
C15 C10 Fe1 129.05(12) . .
C6 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
C6 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C7 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C7 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C5 122.15(14) . .
C21 C16 C5 120.51(14) . .
C21 C16 C17 117.33(15) . .
C16 C17 H17 119.5 . .
C18 C17 C16 121.06(15) . .
C18 C17 H17 119.5 . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.64(16) . .
C19 C18 H18 119.7 . .
C18 C19 H19 120.4 . .
C20 C19 C18 119.18(16) . .
C20 C19 H19 120.4 . .
C19 C20 H20 119.8 . .
C19 C20 C21 120.41(16) . .
C21 C20 H20 119.8 . .
C16 C21 H21 119.3 . .
C20 C21 C16 121.38(16) . .
C20 C21 H21 119.3 . .
C23 C22 C3 122.25(14) . .
C23 C22 C27 117.34(14) . .
C27 C22 C3 120.41(14) . .
C22 C23 H23 119.3 . .
C24 C23 C22 121.40(15) . .
C24 C23 H23 119.3 . .
C23 C24 H24 119.9 . .
C25 C24 C23 120.20(16) . .
C25 C24 H24 119.9 . .
C24 C25 H25 120.3 . .
C26 C25 C24 119.31(16) . .
C26 C25 H25 120.3 . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.56(16) . .
C27 C26 H26 119.7 . .
C22 C27 H27 119.4 . .
C26 C27 C22 121.16(15) . .
C26 C27 H27 119.4 . .
C29 C28 C1 121.76(14) . .
C29 C28 C33 118.33(15) . .
C33 C28 C1 119.85(14) . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.70(16) . .
C30 C29 H29 119.7 . .
C29 C30 H30 119.9 . .
C31 C30 C29 120.21(16) . .
C31 C30 H30 119.9 . .
C30 C31 H31 120.2 . .
C30 C31 C32 119.62(16) . .
C32 C31 H31 120.2 . .
C31 C32 H32 119.9 . .
C31 C32 C33 120.14(16) . .
C33 C32 H32 119.9 . .
C28 C33 H33 119.5 . .
C32 C33 C28 120.99(16) . .
C32 C33 H33 119.5 . .
C35 C34 O2 128.97(15) . .
C35 C34 C39 122.11(15) . .
C39 C34 O2 108.91(14) . .
C34 C35 H35 121.8 . .
C34 C35 C36 116.45(16) . .
C36 C35 H35 121.8 . .
C35 C36 H36 119.3 . .
C37 C36 C35 121.47(16) . .
C37 C36 H36 119.3 . .
C36 C37 H37 119.2 . .
C36 C37 C38 121.54(15) . .
C38 C37 H37 119.2 . .
C37 C38 H38 122.0 . .
C39 C38 C37 116.10(16) . .
C39 C38 H38 122.0 . .
C34 C39 O1 109.50(13) . .
C34 C39 C38 122.32(15) . .
C38 C39 O1 128.18(15) . .
O1 B1 O2 111.21(14) . .
O1 B1 C1 123.27(14) . .
O2 B1 C1 125.52(14) . .
C41 O3 C40 112.95(14) . .
C43 O4 C42 114.53(14) . .
C44 O5 C45 112.87(15) . .
O3 C40 H40A 110.0 . .
O3 C40 H40B 110.0 . .
O3 C40 C45 108.33(15) . 2_667
H40A C40 H40B 108.4 . .
C45 C40 H40A 110.0 2_667 .
C45 C40 H40B 110.0 2_667 .
O3 C41 H41A 109.7 . .
O3 C41 H41B 109.7 . .
O3 C41 C42 109.89(15) . .
H41A C41 H41B 108.2 . .
C42 C41 H41A 109.7 . .
C42 C41 H41B 109.7 . .
O4 C42 C41 114.47(16) . .
O4 C42 H42A 108.6 . .
O4 C42 H42B 108.6 . .
C41 C42 H42A 108.6 . .
C41 C42 H42B 108.6 . .
H42A C42 H42B 107.6 . .
O4 C43 H43A 110.4 . .
O4 C43 H43B 110.4 . .
O4 C43 C44 106.73(15) . .
H43A C43 H43B 108.6 . .
C44 C43 H43A 110.4 . .
C44 C43 H43B 110.4 . .
O5 C44 C43 106.84(15) . .
O5 C44 H44A 110.4 . .
O5 C44 H44B 110.4 . .
C43 C44 H44A 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
O5 C45 C40 107.75(16) . 2_667
O5 C45 H45A 110.2 . .
O5 C45 H45B 110.2 . .
C40 C45 H45A 110.2 2_667 .
C40 C45 H45B 110.2 2_667 .
H45A C45 H45B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P1 2.2783(4) .
Fe1 C5 2.0962(15) .
Fe1 C4 2.0921(15) .
Fe1 C3 2.0606(15) .
Fe1 C2 2.0867(15) .
Fe1 C6 2.0816(16) .
Fe1 C7 2.0984(16) .
Fe1 C8 2.1094(15) .
Fe1 C9 2.0860(16) .
Fe1 C10 2.0752(16) .
P1 C5 1.7853(15) .
P1 C1 1.8911(16) .
O1 C39 1.3818(19) .
O1 B1 1.385(2) .
O2 C34 1.3911(19) .
O2 B1 1.388(2) .
C5 C4 1.416(2) .
C5 C16 1.488(2) .
C4 H4 0.9800 .
C4 C3 1.427(2) .
C3 C2 1.432(2) .
C3 C22 1.486(2) .
C2 H2 0.9800 .
C2 C1 1.526(2) .
C1 C28 1.516(2) .
C1 B1 1.563(2) .
C6 C7 1.428(2) .
C6 C10 1.432(2) .
C6 C11 1.500(2) .
C7 C8 1.427(2) .
C7 C12 1.502(2) .
C8 C9 1.429(2) .
C8 C13 1.495(2) .
C9 C10 1.427(2) .
C9 C14 1.501(2) .
C10 C15 1.501(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.399(2) .
C16 C21 1.398(2) .
C17 H17 0.9300 .
C17 C18 1.388(2) .
C18 H18 0.9300 .
C18 C19 1.385(3) .
C19 H19 0.9300 .
C19 C20 1.379(3) .
C20 H20 0.9300 .
C20 C21 1.389(2) .
C21 H21 0.9300 .
C22 C23 1.397(2) .
C22 C27 1.401(2) .
C23 H23 0.9300 .
C23 C24 1.390(2) .
C24 H24 0.9300 .
C24 C25 1.386(3) .
C25 H25 0.9300 .
C25 C26 1.380(3) .
C26 H26 0.9300 .
C26 C27 1.388(2) .
C27 H27 0.9300 .
C28 C29 1.393(2) .
C28 C33 1.396(2) .
C29 H29 0.9300 .
C29 C30 1.394(2) .
C30 H30 0.9300 .
C30 C31 1.386(3) .
C31 H31 0.9300 .
C31 C32 1.386(3) .
C32 H32 0.9300 .
C32 C33 1.388(2) .
C33 H33 0.9300 .
C34 C35 1.373(2) .
C34 C39 1.376(2) .
C35 H35 0.9300 .
C35 C36 1.392(2) .
C36 H36 0.9300 .
C36 C37 1.386(3) .
C37 H37 0.9300 .
C37 C38 1.395(2) .
C38 H38 0.9300 .
C38 C39 1.377(2) .
O3 C40 1.419(2) .
O3 C41 1.415(2) .
O4 C42 1.422(2) .
O4 C43 1.418(2) .
O5 C44 1.407(2) .
O5 C45 1.423(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C45 1.494(3) 2_667
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.499(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.508(3) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C40 1.494(3) 2_667
C45 H45A 0.9700 .
C45 H45B 0.9700 .
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_4
Fe1 P1 C5 C4 51.89(11) .
Fe1 P1 C5 C16 -122.60(13) .
Fe1 P1 C1 C2 -0.37(8) .
Fe1 P1 C1 C28 -124.93(11) .
Fe1 P1 C1 B1 115.03(10) .
Fe1 C5 C4 C3 46.76(13) .
Fe1 C5 C16 C17 70.96(19) .
Fe1 C5 C16 C21 -110.50(15) .
Fe1 C4 C3 C2 55.71(12) .
Fe1 C4 C3 C22 -120.92(14) .
Fe1 C3 C2 C1 96.35(13) .
Fe1 C3 C22 C23 -74.26(19) .
Fe1 C3 C22 C27 106.50(16) .
Fe1 C2 C1 P1 0.42(9) .
Fe1 C2 C1 C28 122.27(12) .
Fe1 C2 C1 B1 -107.45(12) .
Fe1 C6 C7 C8 -60.20(11) .
Fe1 C6 C7 C12 125.03(17) .
Fe1 C6 C10 C9 60.42(11) .
Fe1 C6 C10 C15 -124.38(16) .
Fe1 C7 C8 C9 -58.85(11) .
Fe1 C7 C8 C13 128.25(16) .
Fe1 C8 C9 C10 -59.91(11) .
Fe1 C8 C9 C14 122.13(16) .
Fe1 C9 C10 C6 -60.26(11) .
Fe1 C9 C10 C15 124.59(16) .
P1 C5 C4 Fe1 -52.47(10) .
P1 C5 C4 C3 -5.7(2) .
P1 C5 C16 C17 158.71(13) .
P1 C5 C16 C21 -22.8(2) .
P1 C1 C28 C29 138.42(13) .
P1 C1 C28 C33 -44.45(18) .
P1 C1 B1 O1 91.42(16) .
P1 C1 B1 O2 -88.01(17) .
O2 C34 C35 C36 179.93(16) .
O2 C34 C39 O1 -0.20(18) .
O2 C34 C39 C38 -179.40(15) .
C5 P1 C1 C2 59.43(10) .
C5 P1 C1 C28 -65.13(12) .
C5 P1 C1 B1 174.83(10) .
C5 C4 C3 Fe1 -47.44(13) .
C5 C4 C3 C2 8.3(2) .
C5 C4 C3 C22 -168.36(14) .
C5 C16 C17 C18 177.94(15) .
C5 C16 C21 C20 -178.54(15) .
C4 C5 C16 C17 -15.8(2) .
C4 C5 C16 C21 162.73(15) .
C4 C3 C2 Fe1 -55.87(12) .
C4 C3 C2 C1 40.5(2) .
C4 C3 C22 C23 13.5(2) .
C4 C3 C22 C27 -165.74(14) .
C3 C2 C1 P1 -73.95(14) .
C3 C2 C1 C28 47.9(2) .
C3 C2 C1 B1 178.18(13) .
C3 C22 C23 C24 179.78(15) .
C3 C22 C27 C26 -178.43(16) .
C2 C3 C22 C23 -162.94(15) .
C2 C3 C22 C27 17.8(2) .
C2 C1 C28 C29 26.9(2) .
C2 C1 C28 C33 -155.94(14) .
C2 C1 B1 O1 -166.23(14) .
C2 C1 B1 O2 14.3(2) .
C1 P1 C5 Fe1 -82.05(6) .
C1 P1 C5 C4 -30.16(14) .
C1 P1 C5 C16 155.35(12) .
C1 C28 C29 C30 176.43(14) .
C1 C28 C33 C32 -176.07(15) .
C6 C7 C8 Fe1 59.45(11) .
C6 C7 C8 C9 0.60(18) .
C6 C7 C8 C13 -172.30(15) .
C7 C6 C10 Fe1 -60.61(11) .
C7 C6 C10 C9 -0.19(18) .
C7 C6 C10 C15 175.01(15) .
C7 C8 C9 Fe1 59.19(11) .
C7 C8 C9 C10 -0.72(17) .
C7 C8 C9 C14 -178.68(15) .
C8 C9 C10 Fe1 60.82(11) .
C8 C9 C10 C6 0.56(17) .
C8 C9 C10 C15 -174.59(15) .
C10 C6 C7 Fe1 59.95(11) .
C10 C6 C7 C8 -0.25(18) .
C10 C6 C7 C12 -175.02(15) .
C11 C6 C7 Fe1 -123.36(17) .
C11 C6 C7 C8 176.43(15) .
C11 C6 C7 C12 1.7(3) .
C11 C6 C10 Fe1 122.64(16) .
C11 C6 C10 C9 -176.94(15) .
C11 C6 C10 C15 -1.7(3) .
C12 C7 C8 Fe1 -125.73(17) .
C12 C7 C8 C9 175.42(15) .
C12 C7 C8 C13 2.5(3) .
C13 C8 C9 Fe1 -127.83(16) .
C13 C8 C9 C10 172.26(15) .
C13 C8 C9 C14 -5.7(3) .
C14 C9 C10 Fe1 -121.24(16) .
C14 C9 C10 C6 178.51(15) .
C14 C9 C10 C15 3.4(3) .
C16 C5 C4 Fe1 121.96(14) .
C16 C5 C4 C3 168.73(14) .
C16 C17 C18 C19 0.8(3) .
C17 C16 C21 C20 0.1(2) .
C17 C18 C19 C20 -0.3(3) .
C18 C19 C20 C21 -0.3(3) .
C19 C20 C21 C16 0.4(3) .
C21 C16 C17 C18 -0.6(2) .
C22 C3 C2 Fe1 120.69(14) .
C22 C3 C2 C1 -142.96(14) .
C22 C23 C24 C25 -1.0(3) .
C23 C22 C27 C26 2.3(2) .
C23 C24 C25 C26 1.6(3) .
C24 C25 C26 C27 -0.3(3) .
C25 C26 C27 C22 -1.7(3) .
C27 C22 C23 C24 -1.0(2) .
C28 C1 B1 O1 -31.8(2) .
C28 C1 B1 O2 148.74(16) .
C28 C29 C30 C31 -0.4(2) .
C29 C28 C33 C32 1.1(2) .
C29 C30 C31 C32 1.1(3) .
C30 C31 C32 C33 -0.7(3) .
C31 C32 C33 C28 -0.5(3) .
C33 C28 C29 C30 -0.7(2) .
C34 O2 B1 O1 0.72(18) .
C34 O2 B1 C1 -179.79(15) .
C34 C35 C36 C37 0.0(3) .
C35 C34 C39 O1 -179.87(16) .
C35 C34 C39 C38 0.9(3) .
C35 C36 C37 C38 0.1(3) .
C36 C37 C38 C39 0.3(3) .
C37 C38 C39 O1 -179.84(16) .
C37 C38 C39 C34 -0.8(3) .
C39 O1 B1 O2 -0.84(18) .
C39 O1 B1 C1 179.66(14) .
C39 C34 C35 C36 -0.5(3) .
B1 O1 C39 C34 0.62(17) .
B1 O1 C39 C38 179.77(17) .
B1 O2 C34 C35 179.33(18) .
B1 O2 C34 C39 -0.31(17) .
B1 C1 C28 C29 -104.77(16) .
B1 C1 C28 C33 72.35(18) .
O3 C41 C42 O4 -73.6(2) .
O4 C43 C44 O5 174.42(15) .
C40 O3 C41 C42 173.46(15) .
C41 O3 C40 C45 -166.48(15) 2_667
C42 O4 C43 C44 175.53(15) .
C43 O4 C42 C41 75.4(2) .
C44 O5 C45 C40 173.77(15) 2_667
C45 O5 C44 C43 -169.40(16) .
