#------------------------------------------------------------------------------
#$Date: 2017-03-04 16:03:16 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125552.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_4125552
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         'C41 H64.09 B Fe0.9 K O2 P2.7, 0.1(Fe P3)'
_chemical_formula_sum            'C41 H64.03 B Fe K O2 P3'
_chemical_formula_weight         787.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.987(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.965(2)
_cell_length_b                   19.074(3)
_cell_length_c                   16.191(2)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.38
_cell_volume                     4484.6(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      99.97
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            85220
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.138
_diffrn_reflns_theta_min         2.498
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0778 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.8746. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.201
_refine_diff_density_max         2.398
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1780P)²+14.7210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5688
_reflns_number_total             7998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b12444_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 4125551--4125555.cif.'
_cod_database_code               4125552
_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 B(H,H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-O2 \\sim O2-C38
 with sigma of 0.02
 C40-C41 \\sim C39-C38
 with sigma of 0.02
 C41A-O2A \\sim O2A-C38A
 with sigma of 0.02
 C40A-C41A \\sim C39A-C38A
 with sigma of 0.02
 C40A-C41A \\sim C40-C41
 with sigma of 0.02
 C39-C38 \\sim C38A-C39A
 with sigma of 0.02
 C41-O2 \\sim O2A-C41A
 with sigma of 0.02
 C38A-O2A \\sim C38-O2
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 O2-C40 \\sim O2A-C40A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.02
 C39A-C41A \\sim C39-C41
 with sigma of 0.02
 C40-O2 \\sim C40A-O2A
 with sigma of 0.02
 C41-C38 \\sim C41A-C38A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C7, C2, C6, C3, C5, C4, C4AA, C5AA, C7AA, C0AA, C2AA, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C008, C00I, C00P, C00R, C00S, C6AA, C9, C11, C12, C10, C13, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P6, Fe2, P4, P5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C41, C38, C40, C39, O2A, C41A, C40A, C39A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Fe2)=Sof(P6)=Sof(P5)=Sof(P4)=1-FVAR(1)
 Sof(Fe1)=Sof(P1)=Sof(P2)=Sof(P3)=FVAR(1)
 Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C7AA)=Sof(C0AA)=Sof(C2AA)=
 Sof(H2AA)=Sof(C1AA)=Sof(H1AA)=1-FVAR(2)
 Sof(C7)=Sof(C2)=Sof(C6)=Sof(H6)=Sof(H1A)=Sof(C3)=Sof(H3)=Sof(C5)=Sof(H5)=
 Sof(C4)=Sof(H4)=FVAR(2)
 Sof(C9)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C10)=Sof(H10)=Sof(C13)=
 Sof(H13)=Sof(C8)=1-FVAR(3)
 Sof(C008)=Sof(C00I)=Sof(H00I)=Sof(C00P)=Sof(H00P)=Sof(C00R)=Sof(H00R)=
 Sof(C00S)=Sof(H00S)=Sof(C6AA)=Sof(H1B)=FVAR(3)
 Sof(O2A)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(4)
 Sof(O2)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(C39)=Sof(H39A)=Sof(H39B)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), B1(H1B), B1(H1A), C26(H26), C29(H29), C32(H32), C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C38(H38A,H38B), C40(H40A,H40B), C39(H39A,H39B), C41A(H41C,
 H41D), C40A(H40C,H40D), C39A(H39C,H39D), C38A(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00P(H00P), C00R(H00R), C00S(H00S), C18(H18), C17(H17), C16(H16),
 C15(H15), C6(H6), C3(H3), C5(H5), C4(H4), C4AA(H4AA), C5AA(H5AA), C2AA(H2AA),
 C1AA(H1AA), C11(H11), C12(H12), C10(H10), C13(H13)
5.d Fitted hexagon refined as free rotating group:
 C008(C00I,C00P,C00R,C00S,C6AA), C19(C18,C17,C16,C15,C14), C4AA(C5AA,C7AA,C0AA,
 C2AA,C1AA)
5.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C28(H28A,H28B,H28C), C37(H37A,
 H37B,H37C), C36(H36A,H36B,H36C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C),
 C31(H31A,H31B,H31C)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.56939(6) 0.26555(4) 0.20304(6) 0.0353(3) Uani 0.900(3) 1 d . . P B .
K1 K 0.86343(11) 0.23938(9) 0.46928(10) 0.0635(5) Uani 1 1 d . . . . .
P1 P 0.5245(2) 0.37221(14) 0.16900(19) 0.0350(6) Uani 0.900(3) 1 d . . P . .
P2 P 0.57305(14) 0.15533(9) 0.17844(13) 0.0485(5) Uani 0.900(3) 1 d . . P . .
P3 P 0.38602(15) 0.34718(10) 0.35590(13) 0.0555(6) Uani 0.900(3) 1 d . . P . .
O1 O 0.7027(4) 0.2689(3) 0.3677(4) 0.0755(16) Uani 1 1 d . . . . .
O2 O 0.9244(10) 0.2579(7) 0.3310(7) 0.070(4) Uani 0.65(3) 1 d D U P A 1
C008 C 0.3876(16) 0.1694(12) 0.1220(17) 0.035(6) Uani 0.38(4) 1 d . U P B 2
C00I C 0.3080(15) 0.1472(12) 0.0643(17) 0.054(6) Uani 0.38(4) 1 d G U P B 2
H00I H 0.2540 0.1754 0.0540 0.064 Uiso 0.38(4) 1 calc R . P B 2
C00P C 0.3073(19) 0.0839(13) 0.0216(11) 0.051(6) Uani 0.38(4) 1 d G U P B 2
H00P H 0.2529 0.0688 -0.0178 0.061 Uiso 0.38(4) 1 calc R . P B 2
C00R C 0.386(2) 0.0428(11) 0.0366(16) 0.069(7) Uani 0.38(4) 1 d G U P B 2
H00R H 0.3859 -0.0005 0.0075 0.083 Uiso 0.38(4) 1 calc R . P B 2
C00S C 0.4659(17) 0.0649(12) 0.094(2) 0.070(8) Uani 0.38(4) 1 d G U P B 2
H00S H 0.5198 0.0368 0.1046 0.084 Uiso 0.38(4) 1 calc R . P B 2
C6AA C 0.4665(14) 0.1283(13) 0.1370(18) 0.057(9) Uani 0.38(4) 1 d G U P B 2
C7 C 0.3478(10) 0.3134(8) 0.1498(10) 0.035(2) Uani 0.71(5) 1 d . U P B 1
C19 C 0.3380(3) 0.2161(2) 0.2741(3) 0.0490(15) Uani 1 1 d . . . . .
C18 C 0.3002(4) 0.1492(2) 0.2697(3) 0.0618(18) Uani 1 1 d G . . . .
H18 H 0.3074 0.1178 0.2263 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2519(4) 0.1284(2) 0.3288(4) 0.084(3) Uani 1 1 d G . . . .
H17 H 0.2261 0.0827 0.3258 0.101 Uiso 1 1 calc R . . . .
C16 C 0.2414(4) 0.1744(3) 0.3924(4) 0.101(3) Uani 1 1 d G . . . .
H16 H 0.2084 0.1602 0.4328 0.121 Uiso 1 1 calc R . . . .
C15 C 0.2792(4) 0.2413(3) 0.3968(3) 0.081(3) Uani 1 1 d G . . . .
H15 H 0.2720 0.2727 0.4402 0.097 Uiso 1 1 calc R . . . .
C14 C 0.3275(3) 0.26212(19) 0.3376(3) 0.0542(16) Uani 1 1 d G . . . .
C20 C 0.5671(5) 0.4160(3) 0.0827(4) 0.0510(15) Uani 1 1 d . . . . .
H20 H 0.5422 0.4649 0.0766 0.061 Uiso 1 1 calc R . . . .
C1 C 0.6436(4) 0.2691(3) 0.3041(5) 0.0546(17) Uani 1 1 d . . . . .
C23 C 0.5386(5) 0.4420(3) 0.2501(4) 0.0552(16) Uani 1 1 d . . . . .
H23 H 0.4952 0.4285 0.2857 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4514(11) 0.1283(8) 0.1195(12) 0.041(3) Uani 0.62(4) 1 d . U P B 1
C2 C 0.3989(9) 0.3709(9) 0.1289(11) 0.036(3) Uani 0.71(5) 1 d . U P B 1
C6 C 0.2523(9) 0.3195(8) 0.1239(9) 0.044(3) Uani 0.71(5) 1 d . U P B 1
H6 H 0.2158 0.2839 0.1405 0.053 Uiso 0.71(5) 1 calc R . P B 1
C21 C 0.5358(5) 0.3804(4) -0.0025(4) 0.0602(18) Uani 1 1 d . . . . .
H21A H 0.5564 0.3314 0.0024 0.090 Uiso 1 1 calc GR . . . .
H21B H 0.5622 0.4046 -0.0445 0.090 Uiso 1 1 calc GR . . . .
H21C H 0.4684 0.3819 -0.0209 0.090 Uiso 1 1 calc GR . . . .
B1 B 0.3912(4) 0.2397(3) 0.1959(4) 0.0356(13) Uani 1 1 d . . . . .
H1B H 0.4573 0.2496 0.2235 0.043 Uiso 0.38(4) 1 calc R . P B 2
H1A H 0.4581 0.2473 0.2225 0.043 Uiso 0.71(5) 1 calc R . P B 1
C25 C 0.6316(6) 0.4440(4) 0.3122(5) 0.077(2) Uani 1 1 d . . . . .
H25A H 0.6486 0.3966 0.3339 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.6290 0.4751 0.3597 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.6777 0.4615 0.2834 0.115 Uiso 1 1 calc GR . . . .
C24 C 0.5100(7) 0.5167(4) 0.2209(6) 0.078(2) Uani 1 1 d . . . . .
H24A H 0.5501 0.5342 0.1857 0.117 Uiso 1 1 calc GR . . . .
H24B H 0.5157 0.5470 0.2707 0.117 Uiso 1 1 calc GR . . . .
H24C H 0.4460 0.5167 0.1875 0.117 Uiso 1 1 calc GR . . . .
C3 C 0.3525(9) 0.4257(8) 0.0784(13) 0.056(3) Uani 0.71(5) 1 d . U P B 1
H3 H 0.3874 0.4621 0.0612 0.067 Uiso 0.71(5) 1 calc R . P B 1
C22 C 0.6733(5) 0.4209(5) 0.1057(5) 0.074(2) Uani 1 1 d . . . . .
H22A H 0.6940 0.4482 0.1582 0.111 Uiso 1 1 calc GR . . . .
H22B H 0.6936 0.4440 0.0594 0.111 Uiso 1 1 calc GR . . . .
H22C H 0.6996 0.3737 0.1143 0.111 Uiso 1 1 calc GR . . . .
C30 C 0.5452(7) 0.1046(5) 0.3311(5) 0.083(3) Uani 1 1 d . . . . .
H30A H 0.5481 0.1538 0.3491 0.125 Uiso 1 1 calc GR . . . .
H30B H 0.5668 0.0745 0.3810 0.125 Uiso 1 1 calc GR . . . .
H30C H 0.4815 0.0924 0.3029 0.125 Uiso 1 1 calc GR . . . .
C26 C 0.6469(7) 0.1253(4) 0.1081(7) 0.091(3) Uani 1 1 d . . . . .
H26 H 0.6365 0.0736 0.1005 0.109 Uiso 1 1 calc R . . . .
C29 C 0.6073(6) 0.0938(4) 0.2683(5) 0.073(2) Uani 1 1 d . . . . .
H29 H 0.6716 0.1060 0.2992 0.087 Uiso 1 1 calc R . . . .
C5 C 0.2073(8) 0.3749(10) 0.0749(13) 0.061(4) Uani 0.71(5) 1 d . U P B 1
H5 H 0.1420 0.3754 0.0571 0.074 Uiso 0.71(5) 1 calc R . P B 1
C34 C 0.5199(7) 0.2809(6) 0.4793(6) 0.091(3) Uani 1 1 d . . . . .
H34A H 0.4906 0.2370 0.4556 0.136 Uiso 1 1 calc GR . . . .
H34B H 0.5505 0.2741 0.5394 0.136 Uiso 1 1 calc GR . . . .
H34C H 0.5655 0.2950 0.4480 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.4488(7) 0.3365(5) 0.4713(6) 0.087(3) Uani 1 1 d . . . . .
H32 H 0.4032 0.3215 0.5040 0.104 Uiso 1 1 calc R . . . .
C28 C 0.6157(9) 0.1581(5) 0.0185(6) 0.102(4) Uani 1 1 d . . . . .
H28A H 0.5504 0.1479 -0.0052 0.153 Uiso 1 1 calc GR . . . .
H28B H 0.6521 0.1382 -0.0186 0.153 Uiso 1 1 calc GR . . . .
H28C H 0.6250 0.2089 0.0225 0.153 Uiso 1 1 calc GR . . . .
C4 C 0.2569(8) 0.4282(10) 0.0527(14) 0.061(4) Uani 0.71(5) 1 d . U P B 1
H4 H 0.2267 0.4666 0.0202 0.073 Uiso 0.71(5) 1 calc R . P B 1
C35 C 0.2934(8) 0.4103(5) 0.3652(7) 0.096(3) Uani 1 1 d . . . . .
H35 H 0.2863 0.4093 0.4250 0.115 Uiso 1 1 calc R . . . .
C41 C 1.0059(14) 0.2303(10) 0.3116(11) 0.092(6) Uani 0.65(3) 1 d D U P A 1
H41A H 1.0607 0.2543 0.3467 0.111 Uiso 0.65(3) 1 calc R . P A 1
H41B H 1.0113 0.1797 0.3254 0.111 Uiso 0.65(3) 1 calc R . P A 1
C37 C 0.2012(9) 0.3946(7) 0.3057(9) 0.140(5) Uani 1 1 d . . . . .
H37A H 0.2060 0.3993 0.2466 0.211 Uiso 1 1 calc GR . . . .
H37B H 0.1551 0.4276 0.3164 0.211 Uiso 1 1 calc GR . . . .
H37C H 0.1827 0.3466 0.3154 0.211 Uiso 1 1 calc GR . . . .
C36 C 0.3238(11) 0.4840(6) 0.3461(10) 0.149(6) Uani 1 1 d . . . . .
H36A H 0.3826 0.4953 0.3857 0.224 Uiso 1 1 calc GR . . . .
H36B H 0.2771 0.5181 0.3529 0.224 Uiso 1 1 calc GR . . . .
H36C H 0.3310 0.4857 0.2876 0.224 Uiso 1 1 calc GR . . . .
C33 C 0.4928(10) 0.4034(7) 0.5093(7) 0.120(4) Uani 1 1 d . . . . .
H33A H 0.5340 0.4209 0.4752 0.181 Uiso 1 1 calc GR . . . .
H33B H 0.5283 0.3947 0.5677 0.181 Uiso 1 1 calc GR . . . .
H33C H 0.4450 0.4384 0.5099 0.181 Uiso 1 1 calc GR . . . .
C38 C 0.8852(14) 0.3153(11) 0.2759(13) 0.110(7) Uani 0.65(3) 1 d D U P A 1
H38A H 0.8174 0.3108 0.2574 0.132 Uiso 0.65(3) 1 calc R . P A 1
H38B H 0.9006 0.3608 0.3053 0.132 Uiso 0.65(3) 1 calc R . P A 1
C27 C 0.7449(9) 0.1344(7) 0.1481(11) 0.141(6) Uani 1 1 d . . . . .
H27A H 0.7605 0.1843 0.1495 0.212 Uiso 1 1 calc GR . . . .
H27B H 0.7815 0.1089 0.1152 0.212 Uiso 1 1 calc GR . . . .
H27C H 0.7583 0.1160 0.2063 0.212 Uiso 1 1 calc GR . . . .
C40 C 1.0030(19) 0.2400(12) 0.2252(10) 0.118(7) Uani 0.65(3) 1 d D U P A 1
H40A H 0.9788 0.1982 0.1907 0.142 Uiso 0.65(3) 1 calc R . P A 1
H40B H 1.0639 0.2528 0.2159 0.142 Uiso 0.65(3) 1 calc R . P A 1
C39 C 0.926(2) 0.3099(18) 0.2055(16) 0.162(12) Uani 0.65(3) 1 d D U P A 1
H39A H 0.9583 0.3539 0.1988 0.195 Uiso 0.65(3) 1 calc R . P A 1
H39B H 0.8776 0.3015 0.1526 0.195 Uiso 0.65(3) 1 calc R . P A 1
C4AA C 0.215(2) 0.3536(15) 0.036(4) 0.074(12) Uani 0.29(5) 1 d . U P B 2
H4AA H 0.1509 0.3508 0.0104 0.089 Uiso 0.29(5) 1 calc R . P B 2
C5AA C 0.257(2) 0.3025(16) 0.094(4) 0.067(11) Uani 0.29(5) 1 d G U P B 2
H5AA H 0.2215 0.2648 0.1075 0.081 Uiso 0.29(5) 1 calc R . P B 2
C7AA C 0.351(2) 0.307(2) 0.132(3) 0.058(14) Uani 0.29(5) 1 d G U P B 2
C0AA C 0.402(2) 0.362(3) 0.112(3) 0.058(14) Uani 0.29(5) 1 d G U P B 2
C2AA C 0.360(3) 0.413(2) 0.054(3) 0.091(19) Uani 0.29(5) 1 d G U P B 2
H2AA H 0.3959 0.4504 0.0402 0.109 Uiso 0.29(5) 1 calc R . P B 2
C1AA C 0.267(3) 0.4087(15) 0.016(3) 0.069(11) Uani 0.29(5) 1 d G U P B 2
H1AA H 0.2381 0.4436 -0.0233 0.082 Uiso 0.29(5) 1 calc R . P B 2
C11 C 0.3446(18) 0.0578(9) 0.0190(10) 0.061(5) Uani 0.62(4) 1 d . U P B 1
H11 H 0.3329 0.0197 -0.0199 0.073 Uiso 0.62(4) 1 calc R . P B 1
C12 C 0.2701(15) 0.1024(9) 0.0278(8) 0.053(4) Uani 0.62(4) 1 d . U P B 1
H12 H 0.2088 0.0946 -0.0041 0.064 Uiso 0.62(4) 1 calc R . P B 1
C10 C 0.4324(15) 0.0697(7) 0.0663(11) 0.052(4) Uani 0.62(4) 1 d . U P B 1
H10 H 0.4804 0.0380 0.0630 0.063 Uiso 0.62(4) 1 calc R . P B 1
C13 C 0.2919(10) 0.1574(7) 0.0851(10) 0.040(3) Uani 0.62(4) 1 d . U P B 1
H13 H 0.2425 0.1869 0.0908 0.048 Uiso 0.62(4) 1 calc R . P B 1
C8 C 0.3815(11) 0.1743(10) 0.1366(14) 0.037(3) Uani 0.62(4) 1 d . U P B 1
C31 C 0.6059(8) 0.0159(5) 0.2474(8) 0.108(4) Uani 1 1 d . . . . .
H31A H 0.5440 0.0025 0.2152 0.162 Uiso 1 1 calc GR . . . .
H31B H 0.6225 -0.0112 0.3003 0.162 Uiso 1 1 calc GR . . . .
H31C H 0.6503 0.0063 0.2131 0.162 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.5295(6) 0.2654(4) 0.2680(6) 0.041(3) Uani 0.100(3) 1 d . U P C 3
P6 P 0.4393(13) 0.3047(9) 0.3474(12) 0.055(5) Uani 0.100(3) 1 d . U P C 3
P5 P 0.5381(14) 0.1458(10) 0.2593(14) 0.065(5) Uani 0.100(3) 1 d . U P C 3
P4 P 0.5366(19) 0.3488(12) 0.1772(19) 0.033(5) Uani 0.100(3) 1 d . U P C 3
H H 0.523(5) 0.267(4) 0.107(5) 0.07(2) Uiso 1 1 d . . . . .
O2A O 0.951(4) 0.269(3) 0.346(2) 0.158(17) Uani 0.35(3) 1 d D U P A 2
C41A C 0.957(5) 0.2177(19) 0.284(2) 0.165(16) Uani 0.35(3) 1 d D U P A 2
H41C H 0.9039 0.1849 0.2760 0.198 Uiso 0.35(3) 1 calc R . P A 2
H41D H 1.0142 0.1904 0.3028 0.198 Uiso 0.35(3) 1 calc R . P A 2
C40A C 0.955(4) 0.252(2) 0.2050(19) 0.161(16) Uani 0.35(3) 1 d D U P A 2
H40C H 0.8946 0.2498 0.1640 0.193 Uiso 0.35(3) 1 calc R . P A 2
H40D H 1.0042 0.2350 0.1782 0.193 Uiso 0.35(3) 1 calc R . P A 2
C39A C 0.980(6) 0.336(2) 0.251(4) 0.26(3) Uani 0.35(3) 1 d D U P A 2
H39C H 1.0466 0.3413 0.2755 0.307 Uiso 0.35(3) 1 calc R . P A 2
H39D H 0.9585 0.3728 0.2082 0.307 Uiso 0.35(3) 1 calc R . P A 2
C38A C 0.931(6) 0.339(2) 0.316(4) 0.22(3) Uani 0.35(3) 1 d D U P A 2
H38C H 0.8640 0.3470 0.2928 0.263 Uiso 0.35(3) 1 calc R . P A 2
H38D H 0.9563 0.3745 0.3598 0.263 Uiso 0.35(3) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 H 72(3) . .
P2 Fe1 P1 153.15(11) . .
P2 Fe1 H 81(3) . .
C1 Fe1 P1 106.8(2) . .
C1 Fe1 P2 100.0(2) . .
C1 Fe1 H 167(3) . .
O1 K1 O2 83.8(3) . .
O1 K1 C008 107.7(4) . 4_666
O1 K1 C2 125.6(3) . 4_666
O1 K1 C4AA 74.2(6) . 4_666
O1 K1 C5AA 86(2) . 4_666
O1 K1 C7AA 113(3) . 4_666
O1 K1 C0AA 127(3) . 4_666
O1 K1 C2AA 110.9(16) . 4_666
O1 K1 C13 81.0(3) . 4_666
O1 K1 C8 107.7(3) . 4_666
O1 K1 O2A 91.4(11) . .
O2 K1 C2 137.1(3) . 4_666
O2 K1 C13 132.3(4) . 4_666
O2 K1 C8 133.6(5) . 4_666
C008 K1 C4AA 89.9(9) 4_666 4_666
C008 K1 C2AA 101(3) 4_666 4_666
C5AA K1 C008 64.5(19) 4_666 4_666
C5AA K1 C4AA 25.5(18) 4_666 4_666
C5AA K1 C2AA 53(4) 4_666 4_666
C7AA K1 C008 55(3) 4_666 4_666
C7AA K1 C4AA 46(2) 4_666 4_666
C7AA K1 C5AA 28(2) 4_666 4_666
C7AA K1 C0AA 28(2) 4_666 4_666
C7AA K1 C2AA 46(4) 4_666 4_666
C0AA K1 C008 77(3) 4_666 4_666
C0AA K1 C4AA 53(3) 4_666 4_666
C0AA K1 C5AA 48(3) 4_666 4_666
C0AA K1 C2AA 26(2) 4_666 4_666
C2AA K1 C4AA 44(3) 4_666 4_666
C13 K1 C2 86.8(4) 4_666 4_666
C13 K1 C8 26.7(3) 4_666 4_666
C8 K1 C2 72.0(4) 4_666 4_666
O2A K1 C008 120.7(11) . 4_666
O2A K1 C4AA 149.2(13) . 4_666
O2A K1 C5AA 174.7(16) . 4_666
O2A K1 C7AA 155(3) . 4_666
O2A K1 C0AA 132(4) . 4_666
O2A K1 C2AA 124(4) . 4_666
C20 P1 Fe1 117.9(3) . .
C23 P1 Fe1 121.3(3) . .
C23 P1 C20 102.0(3) . .
C23 P1 C0AA 111(2) . .
C2 P1 Fe1 107.8(5) . .
C2 P1 C20 104.3(6) . .
C2 P1 C23 101.2(7) . .
C0AA P1 Fe1 103.5(14) . .
C0AA P1 C20 98.5(16) . .
C6AA P2 Fe1 108.4(8) . .
C6AA P2 C26 108.2(10) . .
C6AA P2 C29 100.2(12) . .
C9 P2 Fe1 107.1(5) . .
C26 P2 Fe1 117.5(3) . .
C26 P2 C9 104.3(6) . .
C29 P2 Fe1 119.5(3) . .
C29 P2 C9 105.8(7) . .
C29 P2 C26 101.2(4) . .
C14 P3 C32 99.7(4) . .
C14 P3 C35 104.4(4) . .
C35 P3 C32 101.0(5) . .
C1 O1 K1 157.5(6) . .
C41 O2 K1 128.7(8) . .
C41 O2 C38 112.5(11) . .
C38 O2 K1 117.0(9) . .
C00I C008 K1 73.0(8) . 4_565
C00I C008 C6AA 120.0 . .
C00I C008 B1 124.1(13) . .
C6AA C008 K1 113.8(12) . 4_565
C6AA C008 B1 114.8(14) . .
B1 C008 K1 95.5(11) . 4_565
K1 C00I H00I 80.0 4_565 .
C008 C00I K1 79.7(10) . 4_565
C008 C00I H00I 120.0 . .
C00P C00I K1 110.7(12) . 4_565
C00P C00I C008 120.0 . .
C00P C00I H00I 120.0 . .
C00I C00P H00P 120.0 . .
C00I C00P C00R 120.0 . .
C00R C00P H00P 120.0 . .
C00P C00R H00R 120.0 . .
C00P C00R C00S 120.0 . .
C00S C00R H00R 120.0 . .
C00R C00S H00S 120.0 . .
C6AA C00S C00R 120.0 . .
C6AA C00S H00S 120.0 . .
C008 C6AA P2 126.1(13) . .
C00S C6AA P2 111.3(13) . .
C00S C6AA C008 120.0 . .
C2 C7 K1 82.0(9) . 4_565
C2 C7 B1 126.0(10) . .
C6 C7 K1 92.7(10) . 4_565
C6 C7 C2 115.8(9) . .
C6 C7 B1 118.1(11) . .
B1 C7 K1 92.2(8) . 4_565
C18 C19 C14 120.0 . .
C18 C19 B1 117.4(3) . .
C14 C19 B1 122.5(3) . .
C19 C18 H18 120.0 . .
C19 C18 C17 120.0 . .
C17 C18 H18 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C17 C16 H16 120.0 . .
C17 C16 C15 120.0 . .
C15 C16 H16 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C19 C14 P3 122.9(3) . .
C15 C14 P3 116.7(3) . .
C15 C14 C19 120.0 . .
P1 C20 H20 107.7 . .
C21 C20 P1 113.3(5) . .
C21 C20 H20 107.7 . .
C21 C20 C22 108.8(6) . .
C22 C20 P1 111.3(5) . .
C22 C20 H20 107.7 . .
O1 C1 Fe1 171.4(7) . .
P1 C23 H23 104.2 . .
C25 C23 P1 115.0(5) . .
C25 C23 H23 104.2 . .
C25 C23 C24 109.1(6) . .
C24 C23 P1 118.4(5) . .
C24 C23 H23 104.2 . .
P2 C9 K1 107.7(7) . 4_565
C10 C9 K1 99.3(10) . 4_565
C10 C9 P2 123.4(11) . .
C10 C9 C8 123.7(13) . .
C8 C9 K1 62.0(9) . 4_565
C8 C9 P2 112.8(11) . .
P1 C2 K1 104.2(8) . 4_565
C7 C2 K1 72.5(8) . 4_565
C7 C2 P1 119.3(10) . .
C3 C2 K1 93.2(10) . 4_565
C3 C2 P1 121.1(10) . .
C3 C2 C7 119.6(8) . .
K1 C6 H6 112.2 4_565 .
C7 C6 K1 63.9(9) . 4_565
C7 C6 H6 118.2 . .
C5 C6 K1 94.8(8) . 4_565
C5 C6 C7 123.7(9) . .
C5 C6 H6 118.2 . .
K1 C21 H21A 65.4 4_565 .
K1 C21 H21B 130.2 4_565 .
K1 C21 H21C 44.5 4_565 .
C20 C21 K1 119.0(4) . 4_565
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C008 B1 H1B 107.8 . .
C7 B1 C19 110.9(7) . .
C7 B1 H1A 108.4 . .
C19 B1 C008 110.7(11) . .
C19 B1 H1B 107.8 . .
C19 B1 H1A 108.4 . .
C7AA B1 C008 102(2) . .
C7AA B1 C19 120(2) . .
C7AA B1 H1B 107.8 . .
C8 B1 C7 115.8(11) . .
C8 B1 C19 104.7(9) . .
C8 B1 H1A 108.4 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C2 C3 H3 119.1 . .
C4 C3 C2 121.8(9) . .
C4 C3 H3 119.1 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
P2 C26 H26 106.3 . .
C28 C26 P2 111.2(6) . .
C28 C26 H26 106.3 . .
C27 C26 P2 111.9(9) . .
C27 C26 H26 106.3 . .
C27 C26 C28 114.2(9) . .
P2 C29 H29 107.3 . .
C30 C29 P2 109.7(5) . .
C30 C29 H29 107.3 . .
C31 C29 P2 117.4(7) . .
C31 C29 C30 107.3(7) . .
C31 C29 H29 107.3 . .
C6 C5 H5 120.0 . .
C4 C5 C6 119.9(10) . .
C4 C5 H5 120.0 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
P3 C32 H32 108.4 . .
C34 C32 P3 109.7(6) . .
C34 C32 H32 108.4 . .
C34 C32 C33 109.7(10) . .
C33 C32 P3 112.2(8) . .
C33 C32 H32 108.4 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.0(9) . .
C5 C4 H4 120.5 . .
P3 C35 H35 108.6 . .
C37 C35 P3 113.7(7) . .
C37 C35 H35 108.6 . .
C37 C35 C36 108.9(11) . .
C36 C35 P3 108.3(7) . .
C36 C35 H35 108.6 . .
O2 C41 H41A 109.6 . .
O2 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
C40 C41 O2 110.4(14) . .
C40 C41 H41A 109.6 . .
C40 C41 H41B 109.6 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
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 . .
O2 C38 H38A 110.8 . .
O2 C38 H38B 110.8 . .
H38A C38 H38B 108.9 . .
C39 C38 O2 104.6(14) . .
C39 C38 H38A 110.8 . .
C39 C38 H38B 110.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C41 C40 H40A 112.1 . .
C41 C40 H40B 112.1 . .
C41 C40 C39 98.2(13) . .
H40A C40 H40B 109.8 . .
C39 C40 H40A 112.1 . .
C39 C40 H40B 112.1 . .
C38 C39 C40 107.6(14) . .
C38 C39 H39A 110.2 . .
C38 C39 H39B 110.2 . .
C40 C39 H39A 110.2 . .
C40 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
K1 C4AA H4AA 121.7 4_565 .
C5AA C4AA K1 66.7(11) . 4_565
C5AA C4AA H4AA 120.0 . .
C5AA C4AA C1AA 120.0 . .
C1AA C4AA K1 82.5(10) . 4_565
C1AA C4AA H4AA 120.0 . .
K1 C5AA H5AA 112.1 4_565 .
C4AA C5AA K1 87.8(10) . 4_565
C4AA C5AA H5AA 120.0 . .
C4AA C5AA C7AA 120.0 . .
C7AA C5AA K1 70.3(12) . 4_565
C7AA C5AA H5AA 120.0 . .
B1 C7AA K1 104(3) . 4_565
C5AA C7AA K1 82.1(13) . 4_565
C5AA C7AA B1 114(2) . .
C0AA C7AA K1 81.4(12) . 4_565
C0AA C7AA B1 126(2) . .
C0AA C7AA C5AA 120.0 . .
P1 C0AA K1 117(3) . 4_565
C7AA C0AA K1 70.8(12) . 4_565
C7AA C0AA P1 120(2) . .
C7AA C0AA C2AA 120.0 . .
C2AA C0AA K1 87.7(10) . 4_565
C2AA C0AA P1 120(2) . .
K1 C2AA H2AA 121.2 4_565 .
C0AA C2AA K1 66.6(11) . 4_565
C0AA C2AA H2AA 120.0 . .
C0AA C2AA C1AA 120.0 . .
C1AA C2AA K1 83.0(11) . 4_565
C1AA C2AA H2AA 120.0 . .
K1 C1AA H1AA 126.1 4_565 .
C4AA C1AA K1 73.2(11) . 4_565
C4AA C1AA H1AA 120.0 . .
C2AA C1AA K1 72.6(11) . 4_565
C2AA C1AA C4AA 120.0 . .
C2AA C1AA H1AA 120.0 . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(11) . .
C11 C12 H12 121.6 . .
C13 C12 C11 116.9(12) . .
C13 C12 H12 121.6 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.1(12) . .
C11 C10 H10 119.9 . .
K1 C13 H13 94.2 4_565 .
C12 C13 K1 97.8(8) . 4_565
C12 C13 H13 116.8 . .
C12 C13 C8 126.5(12) . .
C8 C13 K1 78.3(9) . 4_565
C8 C13 H13 116.8 . .
C9 C8 K1 93.9(11) . 4_565
C9 C8 B1 129.8(13) . .
B1 C8 K1 95.0(10) . 4_565
C13 C8 K1 75.0(9) . 4_565
C13 C8 C9 111.8(12) . .
C13 C8 B1 118.2(11) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
P6 Fe2 P5 115.2(8) . .
P4 Fe2 P6 106.3(9) . .
P4 Fe2 P5 132.1(10) . .
C41A O2A K1 120(4) . .
C41A O2A C38A 116.6(18) . .
C38A O2A K1 110(3) . .
O2A C41A H41C 109.9 . .
O2A C41A H41D 109.9 . .
O2A C41A C40A 108.9(17) . .
H41C C41A H41D 108.3 . .
C40A C41A H41C 109.9 . .
C40A C41A H41D 109.9 . .
C41A C40A H40C 112.8 . .
C41A C40A H40D 112.8 . .
C41A C40A C39A 94.6(16) . .
H40C C40A H40D 110.3 . .
C39A C40A H40C 112.8 . .
C39A C40A H40D 112.8 . .
C40A C39A H39C 110.7 . .
C40A C39A H39D 110.7 . .
H39C C39A H39D 108.8 . .
C38A C39A C40A 105(2) . .
C38A C39A H39C 110.7 . .
C38A C39A H39D 110.7 . .
K1 C38A H38C 85.1 . .
K1 C38A H38D 89.4 . .
O2A C38A K1 47(2) . .
O2A C38A H38C 112.5 . .
O2A C38A H38D 112.5 . .
C39A C38A K1 143(3) . .
C39A C38A O2A 96(3) . .
C39A C38A H38C 112.5 . .
C39A C38A H38D 112.5 . .
H38C C38A H38D 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P1 2.172(3) .
Fe1 P2 2.1428(18) .
Fe1 C1 1.742(8) .
Fe1 H 1.55(7) .
K1 O1 2.626(5) .
K1 O2 2.638(10) .
K1 C008 2.97(3) 4_666
K1 C2 3.27(2) 4_666
K1 C4AA 3.23(6) 4_666
K1 C5AA 3.0(2) 4_666
K1 C7AA 2.8(2) 4_666
K1 C0AA 3.0(2) 4_666
K1 C2AA 3.2(2) 4_666
K1 C13 3.084(15) 4_666
K1 C8 3.13(2) 4_666
K1 O2A 2.70(4) .
P1 C20 1.868(7) .
P1 C23 1.846(7) .
P1 C2 1.834(13) .
P1 C0AA 1.85(2) .
P2 C6AA 1.656(19) .
P2 C9 1.910(17) .
P2 C26 1.858(8) .
P2 C29 1.843(7) .
P3 C14 1.833(4) .
P3 C32 1.889(10) .
P3 C35 1.869(8) .
O1 C1 1.185(9) .
O2 C41 1.431(15) .
O2 C38 1.444(14) .
C008 K1 2.97(3) 4_565
C008 C00I 1.3900 .
C008 C6AA 1.3900 .
C008 B1 1.790(17) .
C00I K1 2.89(3) 4_565
C00I H00I 0.9500 .
C00I C00P 1.3900 .
C00P H00P 0.9500 .
C00P C00R 1.3900 .
C00R H00R 0.9500 .
C00R C00S 1.3900 .
C00S H00S 0.9500 .
C00S C6AA 1.3900 .
C7 K1 3.153(18) 4_565
C7 C2 1.424(12) .
C7 C6 1.394(13) .
C7 B1 1.649(14) .
C19 C18 1.3900 .
C19 C14 1.3900 .
C19 B1 1.710(7) .
C18 H18 0.9500 .
C18 C17 1.3900 .
C17 H17 0.9500 .
C17 C16 1.3900 .
C16 H16 0.9500 .
C16 C15 1.3900 .
C15 H15 0.9500 .
C15 C14 1.3900 .
C20 H20 1.0000 .
C20 C21 1.508(10) .
C20 C22 1.544(10) .
C23 H23 1.0000 .
C23 C25 1.508(10) .
C23 C24 1.530(10) .
C9 K1 3.53(2) 4_565
C9 C10 1.398(16) .
C9 C8 1.442(17) .
C2 K1 3.27(2) 4_565
C2 C3 1.404(12) .
C6 K1 3.508(16) 4_565
C6 H6 0.9500 .
C6 C5 1.393(13) .
C21 K1 3.392(7) 4_565
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
B1 H1B 1.0000 .
B1 H1A 1.0000 .
B1 C7AA 1.67(2) .
B1 C8 1.560(18) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C3 H3 0.9500 .
C3 C4 1.392(14) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C29 1.547(12) .
C26 H26 1.0000 .
C26 C28 1.545(14) .
C26 C27 1.463(17) .
C29 H29 1.0000 .
C29 C31 1.523(12) .
C5 H5 0.9500 .
C5 C4 1.357(14) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 C32 1.486(13) .
C32 H32 1.0000 .
C32 C33 1.498(14) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C4 H4 0.9500 .
C35 H35 1.0000 .
C35 C37 1.509(17) .
C35 C36 1.531(16) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C40 1.400(16) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.418(18) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C39 1.74(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C4AA K1 3.23(6) 4_565
C4AA H4AA 0.9500 .
C4AA C5AA 1.3900 .
C4AA C1AA 1.3900 .
C5AA K1 2.97(7) 4_565
C5AA H5AA 0.9500 .
C5AA C7AA 1.3900 .
C7AA K1 2.82(7) 4_565
C7AA C0AA 1.3900 .
C0AA K1 2.95(6) 4_565
C0AA C2AA 1.3900 .
C2AA K1 3.21(5) 4_565
C2AA H2AA 0.9500 .
C2AA C1AA 1.3900 .
C1AA K1 3.34(5) 4_565
C1AA H1AA 0.9500 .
C11 H11 0.9500 .
C11 C12 1.44(2) .
C11 C10 1.37(2) .
C12 H12 0.9500 .
C12 C13 1.386(14) .
C10 H10 0.9500 .
C13 K1 3.084(15) 4_565
C13 H13 0.9500 .
C13 C8 1.434(15) .
C8 K1 3.13(2) 4_565
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
Fe2 P6 2.208(18) .
Fe2 P5 2.29(2) .
Fe2 P4 2.19(3) .
O2A C41A 1.421(17) .
O2A C38A 1.425(18) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C41A C40A 1.43(2) .
C40A H40C 0.9900 .
C40A H40D 0.9900 .
C40A C39A 1.76(3) .
C39A H39C 0.9900 .
C39A H39D 0.9900 .
C39A C38A 1.42(2) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
