#------------------------------------------------------------------------------
#$Date: 2017-03-04 16:03:16 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125553.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_4125553
loop_
_publ_author_name
'Deegan, Meaghan M.'
'Peters, Jonas C.'
_publ_section_title
;
 CO Reduction to CH3OSiMe3: Electrophile-Promoted Hydride Migration at a
 Single Fe Site.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2561
_journal_page_last               2564
_journal_paper_doi               10.1021/jacs.6b12444
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C45 H71 B Fe K O3 P3, 2(C4 H8 O)'
_chemical_formula_sum            'C53 H87 B Fe K O5 P3'
_chemical_formula_weight         1002.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.191(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2309(19)
_cell_length_b                   23.142(4)
_cell_length_c                   20.143(3)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.02
_cell_measurement_theta_min      2.37
_cell_volume                     5194.1(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'CMOS Area Detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker PHOTON 100 CMOS'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            340633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         36.347
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_source_current           1
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0704 before and 0.0565 after correction. The Ratio of minimum to maximum transmission is 0.9611. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         25208
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+3.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19141
_reflns_number_total             25208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b12444_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 4125551--4125555.cif.'
_cod_database_code               4125553
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5B-C49B \\sim O5C-C49C \\sim O5A-C49A
 with sigma of 0.02
 C49A-C50A \\sim C49B-C50B \\sim C49C-C50C
 with sigma of 0.02
 C50A-C51A \\sim C50B-C51B \\sim C50C-C51C
 with sigma of 0.02
 C52B-O5B \\sim C52A-O5A \\sim C52C-O5C
 with sigma of 0.02
 C51B-C52B \\sim C51A-C52A \\sim C51C-C52C
 with sigma of 0.02
 O5B-C51A \\sim O5A-C51B \\sim O5C-C51C
 with sigma of 0.02
 C52B-C50A \\sim C52A-C50B \\sim C52C-C50C
 with sigma of 0.02
 C51C-C49C \\sim C51B-C49B \\sim C51A-C49A
 with sigma of 0.02
 C50C-O5C \\sim C50B-O5B \\sim C50A-O5A
 with sigma of 0.02
 C49C-C52C \\sim C49A-C52A \\sim C49B-C52B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4B) = Uanis(O4A)
Uanis(O5C) = Uanis(O5A) = Uanis(O5B)
Uanis(C50A) = Uanis(C50B)
4. Rigid body (RIGU) restrains
 O4A, C45A, C46A, C47A, C48A, O4B, C45B, C46B, C47B, C48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A, C52A, C51A, C49A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49B, C50B, C51B, C52B, O5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5A, C52A, C51A, C49A, C50A, C49B, C50B, C51B, C52B, O5B, C52C, C51C, C50C,
 C49C, O5C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3A, O2A, C37A, C44A, C38A, C40A, C41A, C39A, C43A, C42A, C39B, C41B, C42B,
 C43B, C44B, O3B, C40B, O2B, C37B, C38B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O4B, C45B, C46B, C47B, C48B} sigma for 1-2: 0.01, 1-3: 0.02
{O4A, C48A, C47A, C46A, C45A} sigma for 1-2: 0.01, 1-3: 0.02
as
{O4A, C45A, C46A, C47A, C48A}
6. Others
 1*[Sof(O5A)+Sof(C52A)+Sof(H52A)+Sof(H52B)+Sof(C51A)+Sof(H51A)+Sof(H51B)+
 Sof(C49A)+Sof(H49A)+Sof(H49B)+Sof(C50A)+Sof(H50A)+Sof(H50B)]+1*[Sof(C49B)+
 Sof(H49C)+Sof(H49D)+Sof(C50B)+Sof(H50C)+Sof(H50D)+Sof(C51B)+Sof(H51C)+
 Sof(H51D)+Sof(C52B)+Sof(H52C)+Sof(H52D)+Sof(O5B)]+1*[Sof(C52C)+Sof(H52E)+
 Sof(H52F)+Sof(C51C)+Sof(H51E)+Sof(H51F)+Sof(C50C)+Sof(H50E)+Sof(H50F)+
 Sof(C49C)+Sof(H49E)+Sof(H49F)+Sof(O5C)]=1 with esd of 0.0001
 Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(C41B)=Sof(H41C)=Sof(H41D)=Sof(C42B)=
 Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=Sof(H44C)=
 Sof(H44D)=Sof(O3B)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(O2B)=Sof(C37B)=Sof(H37C)=
 Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(O3A)=Sof(O2A)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C44A)=Sof(H44A)=Sof(H44B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=
 Sof(H41A)=Sof(H41B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(C43A)=Sof(H43A)=
 Sof(H43B)=Sof(C42A)=Sof(H42A)=Sof(H42B)=FVAR(1)
 Sof(O5A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=Sof(C51A)=Sof(H51A)=Sof(H51B)=
 Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=Sof(H50B)=FVAR(2)
 Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(C50B)=Sof(H50C)=Sof(H50D)=Sof(C51B)=
 Sof(H51C)=Sof(H51D)=Sof(C52B)=Sof(H52C)=Sof(H52D)=Sof(O5B)=FVAR(3)
 Sof(C52C)=Sof(H52E)=Sof(H52F)=Sof(C51C)=Sof(H51E)=Sof(H51F)=Sof(C50C)=
 Sof(H50E)=Sof(H50F)=Sof(C49C)=Sof(H49E)=Sof(H49F)=Sof(O5C)=FVAR(4)
 Sof(O4B)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=
 Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48C)=Sof(H48D)=1-FVAR(5)
 Sof(O4A)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=Sof(H46B)=
 Sof(C47A)=Sof(H47A)=Sof(H47B)=Sof(C48A)=Sof(H48A)=Sof(H48B)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C35(H35), C28(H28), C32(H32)
7.b Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C44A(H44A,H44B), C38A(H38A,H38B), C40A(H40A,H40B), C41A(H41A,
 H41B), C39A(H39A,H39B), C43A(H43A,H43B), C42A(H42A,H42B), C39B(H39C,H39D),
 C41B(H41C,H41D), C42B(H42C,H42D), C43B(H43C,H43D), C44B(H44C,H44D), C40B(H40C,
 H40D), C37B(H37C,H37D), C38B(H38C,H38D), C52A(H52A,H52B), C51A(H51A,H51B),
 C49A(H49A,H49B), C50A(H50A,H50B), C45A(H45A,H45B), C46A(H46A,H46B), C47A(H47A,
 H47B), C48A(H48A,H48B), C49B(H49C,H49D), C50B(H50C,H50D), C51B(H51C,H51D),
 C52B(H52C,H52D), C45B(H45C,H45D), C46B(H46C,H46D), C47B(H47C,H47D), C48B(H48C,
 H48D), C52C(H52E,H52F), C51C(H51E,H51F), C50C(H50E,H50F), C49C(H49E,H49F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C8(H8), C17(H17), C11(H11), C9(H9), C4(H4), C10(H10), C5(H5),
 C16(H16), C15(H15), C14(H14)
7.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C36(H36A,H36B,H36C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C34(H34A,H34B,H34C),
 C33(H33A,H33B,H33C)
;
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26710(2) 0.69112(2) 0.43045(2) 0.01017(4) Uani 1 1 d . . . . .
K1 K 0.43679(2) 0.72834(2) 0.70089(2) 0.01764(5) Uani 1 1 d . . . . .
P1 P 0.16816(3) 0.60803(2) 0.42249(2) 0.01122(5) Uani 1 1 d . . . . .
P2 P 0.44488(3) 0.67142(2) 0.40522(2) 0.01198(5) Uani 1 1 d . . . . .
P3 P 0.13797(3) 0.76391(2) 0.41756(2) 0.01303(6) Uani 1 1 d . . . . .
O1 O 0.34148(9) 0.70142(4) 0.57465(5) 0.02024(18) Uani 1 1 d . . . . .
O3A O 0.4610(10) 0.6176(4) 0.7408(5) 0.0259(11) Uani 0.701(5) 1 d . U P A 1
O2A O 0.6718(4) 0.71533(18) 0.70733(17) 0.0306(7) Uani 0.701(5) 1 d . U P A 1
C19 C 0.08000(11) 0.58748(5) 0.49173(6) 0.0145(2) Uani 1 1 d . . . . .
H19 H 0.0288 0.5534 0.4767 0.017 Uiso 1 1 calc R . . . .
C22 C 0.24190(11) 0.53570(5) 0.41071(6) 0.0149(2) Uani 1 1 d . . . . .
H22 H 0.3142 0.5330 0.4450 0.018 Uiso 1 1 calc R . . . .
C3 C -0.12189(13) 0.57867(6) 0.27702(8) 0.0228(3) Uani 1 1 d . . . . .
H3 H -0.1947 0.5573 0.2704 0.027 Uiso 1 1 calc R . . . .
C2 C -0.04709(12) 0.57501(6) 0.33744(7) 0.0184(2) Uani 1 1 d . . . . .
H2 H -0.0679 0.5504 0.3719 0.022 Uiso 1 1 calc R . . . .
C20 C 0.16387(12) 0.57010(6) 0.55423(6) 0.0178(2) Uani 1 1 d . . . . .
H20A H 0.2136 0.5374 0.5436 0.027 Uiso 1 1 calc GR . . . .
H20B H 0.1162 0.5589 0.5897 0.027 Uiso 1 1 calc GR . . . .
H20C H 0.2156 0.6028 0.5694 0.027 Uiso 1 1 calc GR . . . .
C1 C 0.05887(11) 0.60753(5) 0.34751(6) 0.01360(19) Uani 1 1 d . . . . .
C7 C 0.44187(11) 0.66201(5) 0.31448(6) 0.01358(19) Uani 1 1 d . . . . .
C8 C 0.54235(12) 0.65029(6) 0.28146(7) 0.0172(2) Uani 1 1 d . . . . .
H8 H 0.6207 0.6530 0.3053 0.021 Uiso 1 1 calc R . . . .
C36 C -0.09865(12) 0.73177(6) 0.36012(8) 0.0212(2) Uani 1 1 d . . . . .
H36A H -0.0809 0.7486 0.3178 0.032 Uiso 1 1 calc GR . . . .
H36B H -0.1852 0.7338 0.3624 0.032 Uiso 1 1 calc GR . . . .
H36C H -0.0727 0.6913 0.3627 0.032 Uiso 1 1 calc GR . . . .
C17 C 0.17601(11) 0.77032(6) 0.22205(7) 0.0175(2) Uani 1 1 d . . . . .
H17 H 0.1918 0.7428 0.1893 0.021 Uiso 1 1 calc R . . . .
C11 C 0.31408(12) 0.64576(6) 0.21181(6) 0.0177(2) Uani 1 1 d . . . . .
H11 H 0.2363 0.6439 0.1872 0.021 Uiso 1 1 calc R . . . .
C23 C 0.28553(13) 0.53123(6) 0.34180(7) 0.0192(2) Uani 1 1 d . . . . .
H23A H 0.2162 0.5300 0.3071 0.029 Uiso 1 1 calc GR . . . .
H23B H 0.3330 0.4959 0.3397 0.029 Uiso 1 1 calc GR . . . .
H23C H 0.3353 0.5649 0.3346 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.52802(13) 0.63479(6) 0.21430(7) 0.0199(2) Uani 1 1 d . . . . .
H9 H 0.5961 0.6268 0.1922 0.024 Uiso 1 1 calc R . . . .
C12 C 0.32521(11) 0.66319(5) 0.27942(6) 0.01340(19) Uani 1 1 d . . . . .
C18 C 0.17789(10) 0.75197(5) 0.28886(6) 0.01385(19) Uani 1 1 d . . . . .
C4 C -0.08888(13) 0.61387(7) 0.22658(7) 0.0226(3) Uani 1 1 d . . . . .
H4 H -0.1385 0.6160 0.1848 0.027 Uiso 1 1 calc R . . . .
C6 C 0.09284(11) 0.64486(5) 0.29789(6) 0.01347(19) Uani 1 1 d . . . . .
C25 C 0.52679(11) 0.60414(6) 0.44035(7) 0.0168(2) Uani 1 1 d . . . . .
H25 H 0.4886 0.5712 0.4135 0.020 Uiso 1 1 calc R . . . .
C10 C 0.41290(13) 0.63114(6) 0.17980(7) 0.0202(2) Uani 1 1 d . . . . .
H10 H 0.4017 0.6187 0.1345 0.024 Uiso 1 1 calc R . . . .
C21 C -0.00183(12) 0.63648(6) 0.50854(7) 0.0190(2) Uani 1 1 d . . . . .
H21A H 0.0467 0.6706 0.5222 0.028 Uiso 1 1 calc GR . . . .
H21B H -0.0461 0.6245 0.5452 0.028 Uiso 1 1 calc GR . . . .
H21C H -0.0587 0.6458 0.4690 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.01652(12) 0.64614(6) 0.23686(7) 0.0183(2) Uani 1 1 d . . . . .
H5 H 0.0376 0.6698 0.2016 0.022 Uiso 1 1 calc R . . . .
C29 C 0.59232(13) 0.74271(7) 0.49600(7) 0.0229(3) Uani 1 1 d . . . . .
H29A H 0.5211 0.7612 0.5101 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.6601 0.7696 0.5025 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.6118 0.7079 0.5228 0.034 Uiso 1 1 calc GR . . . .
C35 C -0.03187(12) 0.76551(6) 0.41860(7) 0.0181(2) Uani 1 1 d . . . . .
H35 H -0.0480 0.7453 0.4604 0.022 Uiso 1 1 calc R . . . .
C28 C 0.56720(11) 0.72625(6) 0.42209(7) 0.0171(2) Uani 1 1 d . . . . .
H28 H 0.6421 0.7080 0.4097 0.021 Uiso 1 1 calc R . . . .
C24 C 0.16444(13) 0.48229(6) 0.41894(7) 0.0199(2) Uani 1 1 d . . . . .
H24A H 0.1407 0.4818 0.4641 0.030 Uiso 1 1 calc GR . . . .
H24B H 0.2105 0.4473 0.4120 0.030 Uiso 1 1 calc GR . . . .
H24C H 0.0925 0.4836 0.3860 0.030 Uiso 1 1 calc GR . . . .
C0 C 0.30897(11) 0.69685(5) 0.51638(6) 0.01433(19) Uani 1 1 d . . . . .
C13 C 0.14664(11) 0.79395(5) 0.33439(6) 0.0155(2) Uani 1 1 d . . . . .
C26 C 0.50514(12) 0.59228(6) 0.51270(7) 0.0192(2) Uani 1 1 d . . . . .
H26A H 0.5499 0.6204 0.5425 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.5324 0.5531 0.5254 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.4193 0.5957 0.5164 0.029 Uiso 1 1 calc GR . . . .
C16 C 0.15193(13) 0.82715(7) 0.20208(8) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.1528 0.8379 0.1566 0.029 Uiso 1 1 calc R . . . .
C27 C 0.66170(13) 0.59898(7) 0.43586(8) 0.0252(3) Uani 1 1 d . . . . .
H27A H 0.6764 0.6040 0.3893 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.6900 0.5608 0.4518 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.7049 0.6289 0.4636 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.54356(13) 0.78015(6) 0.37810(8) 0.0221(3) Uani 1 1 d . . . . .
H30A H 0.5592 0.7713 0.3324 0.033 Uiso 1 1 calc GR . . . .
H30B H 0.5966 0.8115 0.3962 0.033 Uiso 1 1 calc GR . . . .
H30C H 0.4597 0.7921 0.3775 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.17475(13) 0.82677(6) 0.47461(7) 0.0198(2) Uani 1 1 d . . . . .
H32 H 0.1228 0.8596 0.4563 0.024 Uiso 1 1 calc R . . . .
C15 C 0.12671(16) 0.86797(7) 0.24847(9) 0.0293(3) Uani 1 1 d . . . . .
H15 H 0.1124 0.9071 0.2355 0.035 Uiso 1 1 calc R . . . .
C31 C 0.30454(15) 0.84706(7) 0.47800(9) 0.0282(3) Uani 1 1 d . . . . .
H31A H 0.3582 0.8168 0.4983 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.3155 0.8822 0.5051 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.3233 0.8552 0.4327 0.042 Uiso 1 1 calc GR . . . .
C14 C 0.12262(14) 0.85103(6) 0.31461(8) 0.0240(3) Uani 1 1 d . . . . .
H14 H 0.1033 0.8786 0.3465 0.029 Uiso 1 1 calc R . . . .
C34 C -0.09036(14) 0.82545(7) 0.41978(9) 0.0262(3) Uani 1 1 d . . . . .
H34A H -0.0554 0.8465 0.4597 0.039 Uiso 1 1 calc GR . . . .
H34B H -0.1769 0.8210 0.4207 0.039 Uiso 1 1 calc GR . . . .
H34C H -0.0761 0.8470 0.3797 0.039 Uiso 1 1 calc GR . . . .
C37A C 0.7395(7) 0.7590(3) 0.6769(4) 0.0253(9) Uani 0.701(5) 1 d . U P A 1
H37A H 0.7679 0.7890 0.7102 0.030 Uiso 0.701(5) 1 calc R . P A 1
H37B H 0.6885 0.7778 0.6394 0.030 Uiso 0.701(5) 1 calc R . P A 1
C33 C 0.14312(17) 0.81426(7) 0.54518(8) 0.0278(3) Uani 1 1 d . . . . .
H33A H 0.0590 0.8023 0.5424 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.1554 0.8492 0.5726 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.1948 0.7833 0.5656 0.042 Uiso 1 1 calc GR . . . .
C44A C 0.4418(3) 0.58244(13) 0.67921(16) 0.0249(5) Uani 0.701(5) 1 d . U P A 1
H44A H 0.5193 0.5738 0.6627 0.030 Uiso 0.701(5) 1 calc R . P A 1
H44B H 0.3896 0.6031 0.6437 0.030 Uiso 0.701(5) 1 calc R . P A 1
C38A C 0.8465(5) 0.72906(17) 0.6514(3) 0.0333(8) Uani 0.701(5) 1 d . U P A 1
H38A H 0.8547 0.7409 0.6049 0.040 Uiso 0.701(5) 1 calc R . P A 1
H38B H 0.9222 0.7377 0.6804 0.040 Uiso 0.701(5) 1 calc R . P A 1
B1 B 0.21133(12) 0.68605(6) 0.31513(7) 0.0128(2) Uani 1 1 d . . . . .
C40A C 0.7429(5) 0.6642(2) 0.7156(3) 0.0364(9) Uani 0.701(5) 1 d . U P A 1
H40A H 0.6918 0.6293 0.7150 0.044 Uiso 0.701(5) 1 calc R . P A 1
H40B H 0.7976 0.6652 0.7581 0.044 Uiso 0.701(5) 1 calc R . P A 1
C41A C 0.4387(4) 0.58446(13) 0.79544(15) 0.0360(7) Uani 0.701(5) 1 d . U P A 1
H41A H 0.3629 0.5966 0.8116 0.043 Uiso 0.701(5) 1 calc R . P A 1
H41B H 0.5050 0.5885 0.8325 0.043 Uiso 0.701(5) 1 calc R . P A 1
C39A C 0.8139(2) 0.66531(11) 0.65484(15) 0.0325(6) Uani 0.701(5) 1 d . U P A 1
H39A H 0.8865 0.6407 0.6624 0.039 Uiso 0.701(5) 1 calc R . P A 1
H39B H 0.7637 0.6525 0.6135 0.039 Uiso 0.701(5) 1 calc R . P A 1
C43A C 0.3827(3) 0.52785(12) 0.69826(17) 0.0368(6) Uani 0.701(5) 1 d . U P A 1
H43A H 0.2942 0.5316 0.6919 0.044 Uiso 0.701(5) 1 calc R . P A 1
H43B H 0.4059 0.4946 0.6718 0.044 Uiso 0.701(5) 1 calc R . P A 1
C42A C 0.4295(5) 0.52136(13) 0.77010(19) 0.0575(11) Uani 0.701(5) 1 d . U P A 1
H42A H 0.5090 0.5023 0.7757 0.069 Uiso 0.701(5) 1 calc R . P A 1
H42B H 0.3735 0.4987 0.7941 0.069 Uiso 0.701(5) 1 calc R . P A 1
C39B C 0.8519(6) 0.6652(3) 0.6919(4) 0.0399(16) Uani 0.299(5) 1 d . U P A 2
H39C H 0.9002 0.6758 0.7347 0.048 Uiso 0.299(5) 1 calc R . P A 2
H39D H 0.8859 0.6302 0.6732 0.048 Uiso 0.299(5) 1 calc R . P A 2
C41B C 0.5040(9) 0.5879(3) 0.8018(3) 0.0332(15) Uani 0.299(5) 1 d . U P A 2
H41C H 0.5835 0.6033 0.8203 0.040 Uiso 0.299(5) 1 calc R . P A 2
H41D H 0.4461 0.5955 0.8340 0.040 Uiso 0.299(5) 1 calc R . P A 2
C42B C 0.5111(9) 0.5248(3) 0.7871(3) 0.0433(18) Uani 0.299(5) 1 d . U P A 2
H42C H 0.5920 0.5143 0.7766 0.052 Uiso 0.299(5) 1 calc R . P A 2
H42D H 0.4924 0.5015 0.8257 0.052 Uiso 0.299(5) 1 calc R . P A 2
C43B C 0.4228(7) 0.5160(3) 0.7302(3) 0.0320(14) Uani 0.299(5) 1 d . U P A 2
H43C H 0.4450 0.4830 0.7031 0.038 Uiso 0.299(5) 1 calc R . P A 2
H43D H 0.3431 0.5084 0.7446 0.038 Uiso 0.299(5) 1 calc R . P A 2
C44B C 0.4211(8) 0.5686(4) 0.6927(4) 0.0276(14) Uani 0.299(5) 1 d . U P A 2
H44C H 0.4730 0.5641 0.6568 0.033 Uiso 0.299(5) 1 calc R . P A 2
H44D H 0.3383 0.5760 0.6712 0.033 Uiso 0.299(5) 1 calc R . P A 2
O3B O 0.460(2) 0.6158(9) 0.7319(11) 0.025(2) Uani 0.299(5) 1 d . U P A 2
C40B C 0.7245(11) 0.6582(7) 0.6991(9) 0.049(3) Uani 0.299(5) 1 d . U P A 2
H40C H 0.6885 0.6286 0.6673 0.059 Uiso 0.299(5) 1 calc R . P A 2
H40D H 0.7160 0.6450 0.7450 0.059 Uiso 0.299(5) 1 calc R . P A 2
O2B O 0.6626(10) 0.7125(5) 0.6861(4) 0.0358(18) Uani 0.299(5) 1 d . U P A 2
C37B C 0.7480(19) 0.7517(8) 0.6675(11) 0.034(3) Uani 0.299(5) 1 d . U P A 2
H37C H 0.7822 0.7755 0.7061 0.041 Uiso 0.299(5) 1 calc R . P A 2
H37D H 0.7123 0.7775 0.6311 0.041 Uiso 0.299(5) 1 calc R . P A 2
C38B C 0.8413(12) 0.7131(5) 0.6441(7) 0.040(2) Uani 0.299(5) 1 d . U P A 2
H38C H 0.8156 0.6991 0.5982 0.048 Uiso 0.299(5) 1 calc R . P A 2
H38D H 0.9187 0.7338 0.6449 0.048 Uiso 0.299(5) 1 calc R . P A 2
O5A O 0.664(3) 0.9452(4) 0.5990(8) 0.0729(15) Uani 0.503(3) 1 d D U P B 1
C52A C 0.6641(6) 0.8968(2) 0.5536(2) 0.0424(11) Uani 0.503(3) 1 d D U P B 1
H52A H 0.6048 0.8675 0.5637 0.051 Uiso 0.503(3) 1 calc R . P B 1
H52B H 0.7444 0.8786 0.5583 0.051 Uiso 0.503(3) 1 calc R . P B 1
C51A C 0.6320(6) 0.9198(2) 0.4834(2) 0.0515(16) Uani 0.503(3) 1 d D U P B 1
H51A H 0.6979 0.9124 0.4562 0.062 Uiso 0.503(3) 1 calc R . P B 1
H51B H 0.5581 0.9010 0.4615 0.062 Uiso 0.503(3) 1 calc R . P B 1
C49A C 0.6258(9) 0.9921(3) 0.5623(3) 0.078(2) Uani 0.503(3) 1 d D U P B 1
H49A H 0.6837 1.0240 0.5733 0.093 Uiso 0.503(3) 1 calc R . P B 1
H49B H 0.5474 1.0046 0.5749 0.093 Uiso 0.503(3) 1 calc R . P B 1
C50A C 0.6133(10) 0.9815(3) 0.4902(3) 0.093(3) Uani 0.503(3) 1 d D U P B 1
H50A H 0.5323 0.9927 0.4690 0.111 Uiso 0.503(3) 1 calc R . P B 1
H50B H 0.6739 1.0037 0.4692 0.111 Uiso 0.503(3) 1 calc R . P B 1
O4A O -0.0243(4) 1.00739(14) 0.61967(16) 0.1037(14) Uani 0.719(5) 1 d D U P C 1
C45A C 0.0207(5) 0.95652(14) 0.5806(2) 0.0823(16) Uani 0.719(5) 1 d D U P C 1
H45A H -0.0026 0.9191 0.5990 0.099 Uiso 0.719(5) 1 calc R . P C 1
H45B H -0.0115 0.9586 0.5326 0.099 Uiso 0.719(5) 1 calc R . P C 1
C46A C 0.1503(5) 0.9637(2) 0.5899(4) 0.086(2) Uani 0.719(5) 1 d D U P C 1
H46A H 0.1898 0.9255 0.5967 0.103 Uiso 0.719(5) 1 calc R . P C 1
H46B H 0.1768 0.9817 0.5497 0.103 Uiso 0.719(5) 1 calc R . P C 1
C47A C 0.1809(5) 0.99713(19) 0.6433(3) 0.0904(18) Uani 0.719(5) 1 d D U P C 1
H47A H 0.2184 1.0329 0.6288 0.108 Uiso 0.719(5) 1 calc R . P C 1
H47B H 0.2415 0.9767 0.6747 0.108 Uiso 0.719(5) 1 calc R . P C 1
C48A C 0.0762(4) 1.01311(19) 0.6795(2) 0.0557(10) Uani 0.719(5) 1 d D U P C 1
H48A H 0.0829 1.0530 0.6974 0.067 Uiso 0.719(5) 1 calc R . P C 1
H48B H 0.0655 0.9857 0.7160 0.067 Uiso 0.719(5) 1 calc R . P C 1
C49B C 0.579(4) 0.9980(9) 0.535(3) 0.169(16) Uani 0.114(2) 1 d D U P D 2
H49C H 0.5941 1.0319 0.5651 0.203 Uiso 0.114(2) 1 calc R . P D 2
H49D H 0.5159 1.0083 0.4985 0.203 Uiso 0.114(2) 1 calc R . P D 2
C50B C 0.688(3) 0.9827(8) 0.5083(15) 0.093(3) Uani 0.114(2) 1 d D U P D 2
H50C H 0.6963 1.0060 0.4680 0.111 Uiso 0.114(2) 1 calc R . P D 2
H50D H 0.7587 0.9896 0.5418 0.111 Uiso 0.114(2) 1 calc R . P D 2
C51B C 0.678(3) 0.9234(8) 0.4917(9) 0.059(5) Uani 0.114(2) 1 d D U P D 2
H51C H 0.7582 0.9048 0.4941 0.071 Uiso 0.114(2) 1 calc R . P D 2
H51D H 0.6337 0.9172 0.4467 0.071 Uiso 0.114(2) 1 calc R . P D 2
C52B C 0.609(4) 0.9023(8) 0.5467(19) 0.096(11) Uani 0.114(2) 1 d D U P D 2
H52C H 0.5516 0.8717 0.5292 0.115 Uiso 0.114(2) 1 calc R . P D 2
H52D H 0.6642 0.8859 0.5840 0.115 Uiso 0.114(2) 1 calc R . P D 2
O5B O 0.5426(18) 0.9515(7) 0.5709(8) 0.0729(15) Uani 0.114(2) 1 d D U P D 2
O4B O 0.0861(14) 1.0221(5) 0.6646(5) 0.1037(14) Uani 0.281(5) 1 d D U P C 2
C45B C 0.0486(17) 1.0268(8) 0.5870(7) 0.145(6) Uani 0.281(5) 1 d D U P C 2
H45C H -0.0393 1.0244 0.5743 0.173 Uiso 0.281(5) 1 calc R . P C 2
H45D H 0.0813 1.0616 0.5673 0.173 Uiso 0.281(5) 1 calc R . P C 2
C46B C 0.1133(15) 0.9719(5) 0.5718(5) 0.065(4) Uani 0.281(5) 1 d D U P C 2
H46C H 0.0738 0.9375 0.5885 0.078 Uiso 0.281(5) 1 calc R . P C 2
H46D H 0.1159 0.9677 0.5231 0.078 Uiso 0.281(5) 1 calc R . P C 2
C47B C 0.2218(14) 0.9789(11) 0.6039(9) 0.156(8) Uani 0.281(5) 1 d D U P C 2
H47C H 0.2753 0.9937 0.5723 0.188 Uiso 0.281(5) 1 calc R . P C 2
H47D H 0.2532 0.9409 0.6205 0.188 Uiso 0.281(5) 1 calc R . P C 2
C48B C 0.2253(13) 1.0194(8) 0.6614(6) 0.116(5) Uani 0.281(5) 1 d D U P C 2
H48C H 0.2590 1.0576 0.6515 0.140 Uiso 0.281(5) 1 calc R . P C 2
H48D H 0.2698 1.0033 0.7028 0.140 Uiso 0.281(5) 1 calc R . P C 2
H H 0.322(2) 0.7440(11) 0.4085(12) 0.045(7) Uiso 1 1 d . . . . .
C52C C 0.698(2) 0.9085(6) 0.5433(8) 0.176(9) Uani 0.383(3) 1 d D U P E 3
H52E H 0.6308 0.9111 0.5064 0.212 Uiso 0.383(3) 1 calc R . P E 3
H52F H 0.7124 0.8673 0.5550 0.212 Uiso 0.383(3) 1 calc R . P E 3
C51C C 0.807(2) 0.9363(7) 0.5247(11) 0.217(9) Uani 0.383(3) 1 d D U P E 3
H51E H 0.8798 0.9239 0.5543 0.260 Uiso 0.383(3) 1 calc R . P E 3
H51F H 0.8181 0.9286 0.4776 0.260 Uiso 0.383(3) 1 calc R . P E 3
C50C C 0.780(2) 0.9947(7) 0.5349(10) 0.223(10) Uani 0.383(3) 1 d D U P E 3
H50E H 0.7200 1.0093 0.4986 0.268 Uiso 0.383(3) 1 calc R . P E 3
H50F H 0.8530 1.0190 0.5376 0.268 Uiso 0.383(3) 1 calc R . P E 3
C49C C 0.7325(17) 0.9934(5) 0.5973(7) 0.138(6) Uani 0.383(3) 1 d D U P E 3
H49E H 0.7982 0.9965 0.6348 0.165 Uiso 0.383(3) 1 calc R . P E 3
H49F H 0.6767 1.0262 0.6001 0.165 Uiso 0.383(3) 1 calc R . P E 3
O5C O 0.672(4) 0.9415(6) 0.6010(10) 0.0729(15) Uani 0.383(3) 1 d D U P E 3
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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 '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
P1 Fe1 P3 109.633(18) . .
P1 Fe1 B1 79.31(3) . .
P1 Fe1 H 158.5(9) . .
P2 Fe1 P1 105.574(16) . .
P2 Fe1 P3 137.735(15) . .
P2 Fe1 B1 84.05(3) . .
P2 Fe1 H 70.6(10) . .
P3 Fe1 B1 80.29(3) . .
P3 Fe1 H 68.1(10) . .
C0 Fe1 P1 102.04(4) . .
C0 Fe1 P2 96.14(4) . .
C0 Fe1 P3 98.62(4) . .
C0 Fe1 B1 178.51(5) . .
C0 Fe1 H 99.5(10) . .
B1 Fe1 H 79.2(9) . .
O1 K1 C7 140.62(3) . 4_576
O1 K1 C8 135.71(3) . 4_576
O1 K1 C17 81.84(4) . 4_576
O1 K1 C11 98.58(3) . 4_576
O1 K1 C9 112.14(3) . 4_576
O1 K1 C12 119.79(3) . 4_576
O1 K1 C10 95.17(3) . 4_576
O3A K1 O1 94.3(2) . .
O3A K1 C7 121.0(2) . 4_576
O3A K1 C8 129.2(2) . 4_576
O3A K1 C17 91.8(2) . 4_576
O3A K1 C11 149.8(2) . 4_576
O3A K1 C9 149.7(2) . 4_576
O3A K1 C12 127.8(2) . 4_576
O3A K1 C10 170.1(2) . 4_576
O2A K1 O1 107.16(8) . .
O2A K1 O3A 79.3(2) . .
O2A K1 C7 96.83(8) . 4_576
O2A K1 C8 77.48(9) . 4_576
O2A K1 C17 167.62(9) . 4_576
O2A K1 C11 121.95(9) . 4_576
O2A K1 C9 78.99(9) . 4_576
O2A K1 C12 120.02(9) . 4_576
O2A K1 C10 100.59(10) . 4_576
C8 K1 C7 23.88(3) 4_576 4_576
C17 K1 C7 80.35(3) 4_576 4_576
C17 K1 C8 102.24(3) 4_576 4_576
C17 K1 C11 63.39(4) 4_576 4_576
C17 K1 C9 105.87(4) 4_576 4_576
C17 K1 C12 59.30(3) 4_576 4_576
C17 K1 C10 86.73(4) 4_576 4_576
C11 K1 C7 42.09(3) 4_576 4_576
C11 K1 C8 49.30(3) 4_576 4_576
C11 K1 C9 43.01(4) 4_576 4_576
C11 K1 C12 24.90(3) 4_576 4_576
C11 K1 C10 24.63(3) 4_576 4_576
C9 K1 C7 42.19(3) 4_576 4_576
C9 K1 C8 23.87(3) 4_576 4_576
C12 K1 C7 24.16(3) 4_576 4_576
C12 K1 C8 43.05(3) 4_576 4_576
C12 K1 C9 50.83(3) 4_576 4_576
C10 K1 C7 49.08(3) 4_576 4_576
C10 K1 C8 42.14(4) 4_576 4_576
C10 K1 C9 24.28(4) 4_576 4_576
C10 K1 C12 43.85(3) 4_576 4_576
O3B K1 O1 90.6(5) . .
O3B K1 C7 125.0(5) . 4_576
O3B K1 C8 132.5(5) . 4_576
O3B K1 C17 92.6(6) . 4_576
O3B K1 C11 152.4(5) . 4_576
O3B K1 C9 152.2(5) . 4_576
O3B K1 C12 131.3(5) . 4_576
O3B K1 C10 174.0(5) . 4_576
O2B K1 O1 97.82(18) . .
O2B K1 C7 104.2(2) . 4_576
O2B K1 C8 83.3(2) . 4_576
O2B K1 C17 172.4(3) . 4_576
O2B K1 C11 124.0(3) . 4_576
O2B K1 C9 81.3(3) . 4_576
O2B K1 C12 126.4(2) . 4_576
O2B K1 C10 100.9(3) . 4_576
O2B K1 O3B 79.8(6) . .
C19 P1 Fe1 118.30(4) . .
C19 P1 C22 98.58(5) . .
C22 P1 Fe1 123.52(4) . .
C1 P1 Fe1 110.18(4) . .
C1 P1 C19 104.58(6) . .
C1 P1 C22 98.62(6) . .
C7 P2 Fe1 110.81(4) . .
C7 P2 C25 102.79(6) . .
C7 P2 C28 100.54(6) . .
C25 P2 Fe1 120.13(4) . .
C28 P2 Fe1 119.45(5) . .
C28 P2 C25 100.25(6) . .
C35 P3 Fe1 130.76(4) . .
C13 P3 Fe1 106.70(4) . .
C13 P3 C35 99.82(6) . .
C13 P3 C32 103.57(6) . .
C32 P3 Fe1 115.38(5) . .
C32 P3 C35 97.03(6) . .
C0 O1 K1 169.88(9) . .
C44A O3A K1 106.0(5) . .
C41A O3A K1 137.8(6) . .
C41A O3A C44A 109.8(6) . .
C37A O2A K1 118.3(4) . .
C40A O2A K1 129.9(3) . .
C40A O2A C37A 108.3(5) . .
P1 C19 H19 108.3 . .
C20 C19 P1 110.60(9) . .
C20 C19 H19 108.3 . .
C21 C19 P1 111.52(8) . .
C21 C19 H19 108.3 . .
C21 C19 C20 109.83(11) . .
P1 C22 H22 107.3 . .
C23 C22 P1 111.55(8) . .
C23 C22 H22 107.3 . .
C23 C22 C24 107.09(11) . .
C24 C22 P1 115.84(9) . .
C24 C22 H22 107.3 . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C4 C3 C2 119.23(12) . .
C3 C2 H2 119.9 . .
C3 C2 C1 120.17(12) . .
C1 C2 H2 119.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C2 C1 P1 126.51(10) . .
C2 C1 C6 121.80(11) . .
C6 C1 P1 111.69(9) . .
P2 C7 K1 125.15(5) . 4_575
C8 C7 K1 76.90(7) . 4_575
C8 C7 P2 125.28(10) . .
C8 C7 C12 121.18(11) . .
C12 C7 K1 73.32(7) . 4_575
C12 C7 P2 113.37(9) . .
K1 C8 H8 115.7 4_575 .
C7 C8 K1 79.22(7) . 4_575
C7 C8 H8 119.7 . .
C9 C8 K1 75.90(8) . 4_575
C9 C8 C7 120.56(12) . .
C9 C8 H8 119.7 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
K1 C17 H17 68.8 4_575 .
C18 C17 K1 103.88(8) . 4_575
C18 C17 H17 118.7 . .
C16 C17 K1 96.12(9) . 4_575
C16 C17 H17 118.7 . .
C16 C17 C18 122.69(13) . .
K1 C11 H11 112.1 4_575 .
C12 C11 K1 79.71(7) . 4_575
C12 C11 H11 118.8 . .
C10 C11 K1 79.45(8) . 4_575
C10 C11 H11 118.8 . .
C10 C11 C12 122.46(12) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
K1 C9 H9 113.9 4_575 .
C8 C9 K1 80.23(8) . 4_575
C8 C9 H9 120.4 . .
C8 C9 C10 119.28(12) . .
C10 C9 K1 76.12(8) . 4_575
C10 C9 H9 120.4 . .
C7 C12 K1 82.52(7) . 4_575
C7 C12 C11 116.28(11) . .
C7 C12 B1 121.09(11) . .
C11 C12 K1 75.39(7) . 4_575
C11 C12 B1 122.58(11) . .
B1 C12 K1 109.31(7) . 4_575
C17 C18 C13 116.00(11) . .
C17 C18 B1 124.27(11) . .
C13 C18 B1 119.72(10) . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.36(13) . .
C5 C4 H4 119.8 . .
C1 C6 B1 119.42(10) . .
C5 C6 C1 116.28(11) . .
C5 C6 B1 124.22(11) . .
P2 C25 H25 105.6 . .
C26 C25 P2 111.98(9) . .
C26 C25 H25 105.6 . .
C26 C25 C27 108.53(11) . .
C27 C25 P2 118.54(10) . .
C27 C25 H25 105.6 . .
K1 C10 H10 115.0 4_575 .
C11 C10 K1 75.92(8) . 4_575
C11 C10 H10 120.1 . .
C9 C10 K1 79.61(8) . 4_575
C9 C10 C11 119.89(12) . .
C9 C10 H10 120.1 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C4 C5 C6 122.11(12) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
P3 C35 H35 106.7 . .
C36 C35 P3 112.06(9) . .
C36 C35 H35 106.7 . .
C36 C35 C34 107.67(12) . .
C34 C35 P3 116.56(10) . .
C34 C35 H35 106.7 . .
P2 C28 H28 106.8 . .
C29 C28 P2 112.83(9) . .
C29 C28 H28 106.8 . .
C29 C28 C30 110.96(12) . .
C30 C28 P2 112.13(9) . .
C30 C28 H28 106.8 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C0 Fe1 177.68(11) . .
C18 C13 P3 112.35(9) . .
C14 C13 P3 126.21(10) . .
C14 C13 C18 121.41(12) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
K1 C16 H16 88.2 4_575 .
C17 C16 K1 60.23(7) . 4_575
C17 C16 H16 120.0 . .
C15 C16 K1 121.84(12) . 4_575
C15 C16 C17 119.94(13) . .
C15 C16 H16 120.0 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
P3 C32 H32 107.0 . .
C31 C32 P3 113.83(10) . .
C31 C32 H32 107.0 . .
C31 C32 C33 110.32(13) . .
C33 C32 P3 111.34(10) . .
C33 C32 H32 107.0 . .
C16 C15 H15 120.4 . .
C16 C15 C14 119.18(13) . .
C14 C15 H15 120.4 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.66(14) . .
C15 C14 H14 119.7 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O2A C37A H37A 110.2 . .
O2A C37A H37B 110.2 . .
O2A C37A C38A 107.5(4) . .
H37A C37A H37B 108.5 . .
C38A C37A H37A 110.2 . .
C38A C37A H37B 110.2 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3A C44A H44A 110.6 . .
O3A C44A H44B 110.6 . .
O3A C44A C43A 105.8(4) . .
H44A C44A H44B 108.7 . .
C43A C44A H44A 110.6 . .
C43A C44A H44B 110.6 . .
C37A C38A H38A 111.2 . .
C37A C38A H38B 111.2 . .
H38A C38A H38B 109.1 . .
C39A C38A C37A 102.7(4) . .
C39A C38A H38A 111.2 . .
C39A C38A H38B 111.2 . .
C12 B1 Fe1 109.13(8) . .
C12 B1 C18 108.61(9) . .
C12 B1 C6 112.25(10) . .
C18 B1 Fe1 107.23(8) . .
C6 B1 Fe1 110.50(8) . .
C6 B1 C18 108.97(10) . .
O2A C40A H40A 111.1 . .
O2A C40A H40B 111.1 . .
O2A C40A C39A 103.4(4) . .
H40A C40A H40B 109.1 . .
C39A C40A H40A 111.1 . .
C39A C40A H40B 111.1 . .
O3A C41A H41A 110.6 . .
O3A C41A H41B 110.6 . .
O3A C41A C42A 105.7(5) . .
H41A C41A H41B 108.7 . .
C42A C41A H41A 110.6 . .
C42A C41A H41B 110.6 . .
C38A C39A C40A 101.7(3) . .
C38A C39A H39A 111.4 . .
C38A C39A H39B 111.4 . .
C40A C39A H39A 111.4 . .
C40A C39A H39B 111.4 . .
H39A C39A H39B 109.3 . .
C44A C43A H43A 111.2 . .
C44A C43A H43B 111.2 . .
H43A C43A H43B 109.1 . .
C42A C43A C44A 102.7(2) . .
C42A C43A H43A 111.2 . .
C42A C43A H43B 111.2 . .
C41A C42A H42A 111.1 . .
C41A C42A H42B 111.1 . .
C43A C42A C41A 103.1(2) . .
C43A C42A H42A 111.1 . .
C43A C42A H42B 111.1 . .
H42A C42A H42B 109.1 . .
H39C C39B H39D 109.7 . .
C40B C39B H39C 112.1 . .
C40B C39B H39D 112.1 . .
C38B C39B H39C 112.1 . .
C38B C39B H39D 112.1 . .
C38B C39B C40B 98.6(9) . .
H41C C41B H41D 109.0 . .
C42B C41B H41C 110.9 . .
C42B C41B H41D 110.9 . .
C42B C41B O3B 104.0(9) . .
O3B C41B H41C 110.9 . .
O3B C41B H41D 110.9 . .
C41B C42B H42C 110.9 . .
C41B C42B H42D 110.9 . .
H42C C42B H42D 108.9 . .
C43B C42B C41B 104.4(6) . .
C43B C42B H42C 110.9 . .
C43B C42B H42D 110.9 . .
C42B C43B H43C 110.7 . .
C42B C43B H43D 110.7 . .
H43C C43B H43D 108.8 . .
C44B C43B C42B 105.3(5) . .
C44B C43B H43C 110.7 . .
C44B C43B H43D 110.7 . .
C43B C44B H44C 109.0 . .
C43B C44B H44D 109.0 . .
H44C C44B H44D 107.8 . .
O3B C44B C43B 112.8(10) . .
O3B C44B H44C 109.0 . .
O3B C44B H44D 109.0 . .
C41B O3B K1 128.1(12) . .
C44B O3B K1 128.2(13) . .
C44B O3B C41B 103.2(13) . .
C39B C40B H40C 109.7 . .
C39B C40B H40D 109.7 . .
H40C C40B H40D 108.2 . .
O2B C40B C39B 109.9(11) . .
O2B C40B H40C 109.7 . .
O2B C40B H40D 109.7 . .
C40B O2B K1 123.6(9) . .
C37B O2B K1 130.1(10) . .
C37B O2B C40B 106.3(12) . .
O2B C37B H37C 111.1 . .
O2B C37B H37D 111.1 . .
O2B C37B C38B 103.1(13) . .
H37C C37B H37D 109.1 . .
C38B C37B H37C 111.1 . .
C38B C37B H37D 111.1 . .
C39B C38B C37B 104.4(12) . .
C39B C38B H38C 110.9 . .
C39B C38B H38D 110.9 . .
C37B C38B H38C 110.9 . .
C37B C38B H38D 110.9 . .
H38C C38B H38D 108.9 . .
C49A O5A C52A 107.6(13) . .
O5A C52A H52A 110.2 . .
O5A C52A H52B 110.2 . .
O5A C52A C51A 107.5(8) . .
H52A C52A H52B 108.5 . .
C51A C52A H52A 110.2 . .
C51A C52A H52B 110.2 . .
C52A C51A H51A 110.5 . .
C52A C51A H51B 110.5 . .
H51A C51A H51B 108.7 . .
C50A C51A C52A 106.1(4) . .
C50A C51A H51A 110.5 . .
C50A C51A H51B 110.5 . .
O5A C49A H49A 108.9 . .
O5A C49A H49B 108.9 . .
O5A C49A C50A 113.2(6) . .
H49A C49A H49B 107.8 . .
C50A C49A H49A 108.9 . .
C50A C49A H49B 108.9 . .
C51A C50A C49A 105.2(5) . .
C51A C50A H50A 110.7 . .
C51A C50A H50B 110.7 . .
C49A C50A H50A 110.7 . .
C49A C50A H50B 110.7 . .
H50A C50A H50B 108.8 . .
C45A O4A C48A 102.1(4) . .
O4A C45A H45A 111.0 . .
O4A C45A H45B 111.0 . .
H45A C45A H45B 109.0 . .
C46A C45A O4A 103.6(4) . .
C46A C45A H45A 111.0 . .
C46A C45A H45B 111.0 . .
C45A C46A H46A 109.9 . .
C45A C46A H46B 109.9 . .
H46A C46A H46B 108.3 . .
C47A C46A C45A 108.8(3) . .
C47A C46A H46A 109.9 . .
C47A C46A H46B 109.9 . .
C46A C47A H47A 108.9 . .
C46A C47A H47B 108.9 . .
C46A C47A C48A 113.3(5) . .
H47A C47A H47B 107.7 . .
C48A C47A H47A 108.9 . .
C48A C47A H47B 108.9 . .
O4A C48A H48A 112.2 . .
O4A C48A H48B 112.2 . .
C47A C48A O4A 98.0(4) . .
C47A C48A H48A 112.2 . .
C47A C48A H48B 112.2 . .
H48A C48A H48B 109.8 . .
H49C C49B H49D 108.3 . .
C50B C49B H49C 109.9 . .
C50B C49B H49D 109.9 . .
O5B C49B H49C 109.9 . .
O5B C49B H49D 109.9 . .
O5B C49B C50B 109.0(15) . .
C49B C50B H50C 110.4 . .
C49B C50B H50D 110.4 . .
H50C C50B H50D 108.6 . .
C51B C50B C49B 106.7(16) . .
C51B C50B H50C 110.4 . .
C51B C50B H50D 110.4 . .
C50B C51B H51C 111.8 . .
C50B C51B H51D 111.8 . .
C50B C51B C52B 99.8(15) . .
H51C C51B H51D 109.5 . .
C52B C51B H51C 111.8 . .
C52B C51B H51D 111.8 . .
C51B C52B H52C 110.0 . .
C51B C52B H52D 110.0 . .
H52C C52B H52D 108.3 . .
O5B C52B C51B 108.6(13) . .
O5B C52B H52C 110.0 . .
O5B C52B H52D 110.0 . .
C49B O5B C52B 103.6(15) . .
C45B O4B C48B 96.1(8) . .
O4B C45B H45C 112.9 . .
O4B C45B H45D 112.9 . .
H45C C45B H45D 110.4 . .
C46B C45B O4B 93.9(7) . .
C46B C45B H45C 112.9 . .
C46B C45B H45D 112.9 . .
C45B C46B H46C 111.0 . .
C45B C46B H46D 111.0 . .
H46C C46B H46D 109.0 . .
C47B C46B C45B 103.7(9) . .
C47B C46B H46C 111.0 . .
C47B C46B H46D 111.0 . .
C46B C47B H47C 109.0 . .
C46B C47B H47D 109.0 . .
C46B C47B C48B 113.1(7) . .
H47C C47B H47D 107.8 . .
C48B C47B H47C 109.0 . .
C48B C47B H47D 109.0 . .
O4B C48B H48C 112.3 . .
O4B C48B H48D 112.3 . .
C47B C48B O4B 97.3(8) . .
C47B C48B H48C 112.3 . .
C47B C48B H48D 112.3 . .
H48C C48B H48D 109.9 . .
H52E C52C H52F 109.1 . .
C51C C52C H52E 111.1 . .
C51C C52C H52F 111.1 . .
O5C C52C H52E 111.1 . .
O5C C52C H52F 111.1 . .
O5C C52C C51C 103.1(14) . .
C52C C51C H51E 111.7 . .
C52C C51C H51F 111.7 . .
H51E C51C H51F 109.5 . .
C50C C51C C52C 100.4(12) . .
C50C C51C H51E 111.7 . .
C50C C51C H51F 111.7 . .
C51C C50C H50E 111.2 . .
C51C C50C H50F 111.2 . .
C51C C50C C49C 102.7(11) . .
H50E C50C H50F 109.1 . .
C49C C50C H50E 111.2 . .
C49C C50C H50F 111.2 . .
C50C C49C H49E 110.2 . .
C50C C49C H49F 110.2 . .
H49E C49C H49F 108.5 . .
O5C C49C C50C 107.7(9) . .
O5C C49C H49E 110.2 . .
O5C C49C H49F 110.2 . .
C49C O5C C52C 105.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P1 2.2165(4) .
Fe1 P2 2.1695(5) .
Fe1 P3 2.2167(4) .
Fe1 C0 1.7410(13) .
Fe1 B1 2.3320(14) .
Fe1 H 1.47(3) .
K1 O1 2.7053(11) .
K1 O3A 2.689(9) .
K1 O2A 2.644(4) .
K1 C7 3.4125(13) 4_576
K1 C8 3.3833(14) 4_576
K1 C17 3.0122(14) 4_576
K1 C11 3.2424(14) 4_576
K1 C9 3.3296(15) 4_576
K1 C12 3.2969(12) 4_576
K1 C10 3.2862(15) 4_576
K1 O3B 2.68(2) .
K1 O2B 2.616(11) .
P1 C19 1.8701(12) .
P1 C22 1.8957(13) .
P1 C1 1.8233(13) .
P2 C7 1.8369(13) .
P2 C25 1.8995(13) .
P2 C28 1.8697(13) .
P3 C35 1.9106(14) .
P3 C13 1.8277(13) .
P3 C32 1.8677(14) .
O1 C0 1.1895(16) .
O3A C44A 1.477(10) .
O3A C41A 1.390(10) .
O2A C37A 1.447(7) .
O2A C40A 1.425(7) .
C19 H19 1.0000 .
C19 C20 1.5288(18) .
C19 C21 1.5241(18) .
C22 H22 1.0000 .
C22 C23 1.5323(18) .
C22 C24 1.5322(18) .
C3 H3 0.9500 .
C3 C2 1.392(2) .
C3 C4 1.388(2) .
C2 H2 0.9500 .
C2 C1 1.4011(17) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C1 C6 1.4094(17) .
C7 K1 3.4124(13) 4_575
C7 C8 1.4061(17) .
C7 C12 1.4087(17) .
C8 K1 3.3833(14) 4_575
C8 H8 0.9500 .
C8 C9 1.3892(19) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36 C35 1.529(2) .
C17 K1 3.0122(14) 4_575
C17 H17 0.9500 .
C17 C18 1.4087(17) .
C17 C16 1.3918(19) .
C11 K1 3.2424(14) 4_575
C11 H11 0.9500 .
C11 C12 1.4110(18) .
C11 C10 1.3931(19) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C9 K1 3.3296(15) 4_575
C9 H9 0.9500 .
C9 C10 1.392(2) .
C12 K1 3.2970(12) 4_575
C12 B1 1.6320(18) .
C18 C13 1.4102(18) .
C18 B1 1.6426(18) .
C4 H4 0.9500 .
C4 C5 1.3930(19) .
C6 C5 1.4082(17) .
C6 B1 1.6384(18) .
C25 H25 1.0000 .
C25 C26 1.5319(19) .
C25 C27 1.5339(19) .
C10 K1 3.2863(15) 4_575
C10 H10 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C5 H5 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 C28 1.528(2) .
C35 H35 1.0000 .
C35 C34 1.5362(19) .
C28 H28 1.0000 .
C28 C30 1.5338(19) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C13 C14 1.3962(18) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C16 K1 3.4502(15) 4_575
C16 H16 0.9500 .
C16 C15 1.383(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C32 H32 1.0000 .
C32 C31 1.525(2) .
C32 C33 1.535(2) .
C15 H15 0.9500 .
C15 C14 1.395(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C14 H14 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C37A C38A 1.532(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C44A C43A 1.499(4) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C38A C39A 1.524(5) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C40A C39A 1.543(8) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C41A C42A 1.546(4) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C43A C42A 1.484(5) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C39B C40B 1.465(15) .
C39B C38B 1.463(17) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C41B C42B 1.494(9) .
C41B O3B 1.57(2) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C42B C43B 1.432(10) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C43B C44B 1.432(10) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C44B O3B 1.39(2) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C40B O2B 1.444(18) .
O2B C37B 1.40(2) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C37B C38B 1.497(18) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
O5A C52A 1.446(10) .
O5A C49A 1.349(18) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C52A C51A 1.511(7) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C51A C50A 1.452(7) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C49A C50A 1.462(8) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
O4A C45A 1.536(4) .
O4A C48A 1.551(6) .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C45A C46A 1.453(7) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C46A C47A 1.334(7) .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
C47A C48A 1.505(5) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C49B C50B 1.439(18) .
C49B O5B 1.38(2) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C50B C51B 1.412(17) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C51B C52B 1.517(18) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C52B O5B 1.474(16) .
O4B C45B 1.570(8) .
O4B C48B 1.574(9) .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C45B C46B 1.513(9) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C46B C47B 1.316(11) .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C47B C48B 1.486(9) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C52C H52E 0.9900 .
C52C H52F 0.9900 .
C52C C51C 1.478(16) .
C52C O5C 1.449(12) .
C51C H51E 0.9900 .
C51C H51F 0.9900 .
C51C C50C 1.404(15) .
C50C H50E 0.9900 .
C50C H50F 0.9900 .
C50C C49C 1.427(14) .
C49C H49E 0.9900 .
C49C H49F 0.9900 .
C49C O5C 1.39(2) .
