#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:22:16 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/77/4087709.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_4087709
loop_
_publ_author_name
'Nesbit, Mark A.'
'Suess, Daniel L. M.'
'Peters, Jonas C.'
_publ_section_title
;
 E--H Bond Activations and Hydrosilylation Catalysis with Iron and Cobalt
 Metalloboranes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4741
_journal_paper_doi               10.1021/acs.organomet.5b00530
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C36 H47 B Fe P2 S'
_chemical_formula_sum            'C36 H47 B Fe P2 S'
_chemical_formula_weight         640.39
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.525(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5444(9)
_cell_length_b                   19.5804(15)
_cell_length_c                   16.0331(13)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.48
_cell_volume                     3394.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            115232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.349
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   &#x0091;multi-scan&#x0092;
_exptl_crystal_colour            &#x0091;orange&#x0092;
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       ‘block’
_exptl_crystal_F_000             1360
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         11573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0451
_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)+(0.0451P)²+2.1301P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8206
_reflns_number_total             11573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00530_si_002.cif
_cod_data_source_block           compound1b
_cod_database_code               4087709
_shelxl_version_number           2013-2
_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) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1
 1.12 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C31(H31), C34(H34)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C5(H5), C3(H3), C11(H11), C20(H20), C26(H26),
 C10(H10), C21(H21), C8(H8), C23(H23), C24(H24), C27(H27), C9(H9), C29(H29),
 C28(H28), C22(H22)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C33(H33A,H33B,
 H33C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_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
Fe1 Fe 0.01924(2) 0.03992(2) 0.61389(2) 0.01368(6) Uani 1 1 d .
P1 P -0.11007(4) 0.13544(2) 0.63654(3) 0.01417(9) Uani 1 1 d .
P2 P 0.21936(4) 0.02738(2) 0.74470(3) 0.01641(10) Uani 1 1 d .
S1 S 0.05688(5) 0.05793(2) 0.47595(3) 0.02206(10) Uani 1 1 d .
B1 B -0.03931(19) 0.01401(10) 0.78042(13) 0.0154(4) Uani 1 1 d D
H1 H -0.0615(19) 0.0038(11) 0.6965(10) 0.018 Uiso 1 1 d DR
C1 C 0.10270(18) 0.13240(9) 0.43303(12) 0.0191(4) Uani 1 1 d .
C6 C 0.2158(2) 0.16288(10) 0.48058(14) 0.0250(4) Uani 1 1 d .
H6 H 0.2655 0.1448 0.5367 0.030 Uiso 1 1 calc R
C2 C 0.0307(2) 0.15964(11) 0.35163(13) 0.0251(4) Uani 1 1 d .
H2 H -0.0465 0.1393 0.3186 0.030 Uiso 1 1 calc R
C4 C 0.1834(2) 0.24665(11) 0.36541(16) 0.0340(5) Uani 1 1 d .
H4 H 0.2106 0.2858 0.3424 0.041 Uiso 1 1 calc R
C5 C 0.2558(2) 0.21927(11) 0.44636(16) 0.0338(5) Uani 1 1 d .
H5 H 0.3336 0.2393 0.4787 0.041 Uiso 1 1 calc R
C3 C 0.0715(2) 0.21683(11) 0.31825(15) 0.0309(5) Uani 1 1 d .
H3 H 0.0217 0.2354 0.2625 0.037 Uiso 1 1 calc R
C25 C 0.07826(17) -0.03323(9) 0.83660(11) 0.0166(3) Uani 1 1 d .
C12 C -0.01580(15) 0.09325(9) 0.81272(11) 0.0144(3) Uani 1 1 d .
C7 C -0.04871(16) 0.15097(9) 0.75637(11) 0.0149(3) Uani 1 1 d .
C16 C -0.11937(17) 0.21935(9) 0.58121(12) 0.0180(3) Uani 1 1 d .
H16 H -0.1695 0.2510 0.6040 0.022 Uiso 1 1 calc R
C11 C 0.03607(16) 0.10696(9) 0.90453(12) 0.0175(3) Uani 1 1 d .
H11 H 0.0624 0.0696 0.9446 0.021 Uiso 1 1 calc R
C32 C 0.39791(19) 0.03015(11) 0.66050(14) 0.0253(4) Uani 1 1 d .
H32A H 0.4654 0.0058 0.6496 0.038 Uiso 1 1 calc GR
H32B H 0.4285 0.0739 0.6895 0.038 Uiso 1 1 calc GR
H32C H 0.3308 0.0384 0.6037 0.038 Uiso 1 1 calc GR
C20 C -0.20635(18) 0.00130(11) 0.85900(13) 0.0232(4) Uani 1 1 d .
H20 H -0.1675 0.0383 0.8968 0.028 Uiso 1 1 calc R
C30 C 0.19604(17) -0.02940(9) 0.82834(11) 0.0179(3) Uani 1 1 d .
C19 C -0.16603(17) -0.01646(9) 0.78872(12) 0.0173(3) Uani 1 1 d .
C13 C -0.27156(17) 0.11054(10) 0.62364(12) 0.0183(3) Uani 1 1 d .
H13 H -0.2635 0.0817 0.6769 0.022 Uiso 1 1 calc R
C26 C 0.06763(18) -0.07860(10) 0.90129(13) 0.0223(4) Uani 1 1 d .
H26 H -0.0105 -0.0830 0.9082 0.027 Uiso 1 1 calc R
C18 C -0.18465(19) 0.21063(10) 0.48087(12) 0.0243(4) Uani 1 1 d .
H18A H -0.1941 0.2553 0.4517 0.036 Uiso 1 1 calc GR
H18B H -0.2664 0.1902 0.4692 0.036 Uiso 1 1 calc GR
H18C H -0.1353 0.1807 0.4573 0.036 Uiso 1 1 calc GR
C10 C 0.05035(18) 0.17244(10) 0.93892(12) 0.0211(4) Uani 1 1 d .
H10 H 0.0861 0.1793 1.0014 0.025 Uiso 1 1 calc R
C21 C -0.30161(19) -0.03376(12) 0.87489(14) 0.0292(5) Uani 1 1 d .
H21 H -0.3254 -0.0213 0.9239 0.035 Uiso 1 1 calc R
C17 C 0.00759(19) 0.25163(10) 0.59839(14) 0.0247(4) Uani 1 1 d .
H17A H 0.0559 0.2225 0.5730 0.037 Uiso 1 1 calc GR
H17B H 0.0512 0.2562 0.6627 0.037 Uiso 1 1 calc GR
H17C H -0.0029 0.2968 0.5705 0.037 Uiso 1 1 calc GR
C8 C -0.03574(18) 0.21711(9) 0.79130(12) 0.0199(4) Uani 1 1 d .
H8 H -0.0604 0.2550 0.7520 0.024 Uiso 1 1 calc R
C33 C 0.30966(18) -0.08354(10) 0.67990(13) 0.0235(4) Uani 1 1 d .
H33A H 0.2406 -0.0786 0.6234 0.035 Uiso 1 1 calc GR
H33B H 0.2836 -0.1115 0.7208 0.035 Uiso 1 1 calc GR
H33C H 0.3793 -0.1057 0.6692 0.035 Uiso 1 1 calc GR
C23 C -0.3295(2) -0.10251(11) 0.74553(17) 0.0330(5) Uani 1 1 d .
H23 H -0.3733 -0.1370 0.7050 0.040 Uiso 1 1 calc R
C24 C -0.23309(19) -0.06781(10) 0.73095(15) 0.0263(4) Uani 1 1 d .
H24 H -0.2121 -0.0793 0.6804 0.032 Uiso 1 1 calc R
C31 C 0.34953(17) -0.01308(10) 0.72094(12) 0.0199(4) Uani 1 1 d .
H31 H 0.4190 -0.0196 0.7789 0.024 Uiso 1 1 calc R
C27 C 0.1655(2) -0.11716(11) 0.95543(13) 0.0270(4) Uani 1 1 d .
H27 H 0.1540 -0.1467 0.9989 0.032 Uiso 1 1 calc R
C9 C 0.01252(19) 0.22815(10) 0.88218(13) 0.0225(4) Uani 1 1 d .
H9 H 0.0197 0.2732 0.9055 0.027 Uiso 1 1 calc R
C34 C 0.28205(17) 0.10679(10) 0.80803(13) 0.0220(4) Uani 1 1 d .
H34 H 0.2233 0.1194 0.8389 0.026 Uiso 1 1 calc R
C15 C -0.35188(18) 0.17144(10) 0.62974(13) 0.0228(4) Uani 1 1 d .
H15A H -0.3701 0.1998 0.5763 0.034 Uiso 1 1 calc GR
H15B H -0.3074 0.1987 0.6825 0.034 Uiso 1 1 calc GR
H15C H -0.4294 0.1547 0.6344 0.034 Uiso 1 1 calc GR
C29 C 0.29502(18) -0.06911(11) 0.88316(13) 0.0253(4) Uani 1 1 d .
H29 H 0.3735 -0.0659 0.8767 0.030 Uiso 1 1 calc R
C14 C -0.33559(19) 0.06525(11) 0.54387(13) 0.0253(4) Uani 1 1 d .
H14A H -0.4127 0.0476 0.5482 0.038 Uiso 1 1 calc GR
H14B H -0.2812 0.0270 0.5430 0.038 Uiso 1 1 calc GR
H14C H -0.3541 0.0919 0.4890 0.038 Uiso 1 1 calc GR
C28 C 0.27976(19) -0.11268(12) 0.94631(13) 0.0278(4) Uani 1 1 d .
H28 H 0.3472 -0.1393 0.9831 0.033 Uiso 1 1 calc R
C22 C -0.3620(2) -0.08705(11) 0.81894(16) 0.0314(5) Uani 1 1 d .
H22 H -0.4246 -0.1125 0.8309 0.038 Uiso 1 1 calc R
C35 C 0.4082(2) 0.09796(13) 0.88143(15) 0.0352(5) Uani 1 1 d .
H35A H 0.4704 0.0872 0.8546 0.053 Uiso 1 1 calc GR
H35B H 0.4041 0.0606 0.9210 0.053 Uiso 1 1 calc GR
H35C H 0.4311 0.1404 0.9157 0.053 Uiso 1 1 calc GR
C36 C 0.2822(2) 0.16685(11) 0.74758(16) 0.0333(5) Uani 1 1 d .
H36A H 0.2925 0.2095 0.7814 0.050 Uiso 1 1 calc GR
H36B H 0.2036 0.1680 0.6973 0.050 Uiso 1 1 calc GR
H36C H 0.3505 0.1617 0.7252 0.050 Uiso 1 1 calc GR
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 P2 111.763(18) . .
P1 Fe1 H1 74.2(6) . .
P2 Fe1 H1 85.3(5) . .
S1 Fe1 P1 109.341(19) . .
S1 Fe1 P1 125.44(2) 3_556 .
S1 Fe1 P2 117.46(2) 3_556 .
S1 Fe1 P2 111.51(2) . .
S1 Fe1 S1 73.166(19) 3_556 .
S1 Fe1 H1 158.6(5) . .
S1 Fe1 H1 87.5(5) 3_556 .
C7 P1 Fe1 104.28(6) . .
C7 P1 C16 107.00(8) . .
C7 P1 C13 99.45(8) . .
C16 P1 Fe1 122.12(6) . .
C16 P1 C13 106.90(8) . .
C13 P1 Fe1 114.39(6) . .
C30 P2 Fe1 109.86(6) . .
C30 P2 C31 103.22(9) . .
C30 P2 C34 103.68(9) . .
C31 P2 Fe1 116.22(6) . .
C31 P2 C34 106.35(9) . .
C34 P2 Fe1 116.05(7) . .
Fe1 S1 Fe1 106.834(19) 3_556 .
C1 S1 Fe1 130.38(6) . .
C1 S1 Fe1 121.77(6) . 3_556
C25 B1 H1 108.1(9) . .
C12 B1 H1 115.4(9) . .
C12 B1 C25 110.60(15) . .
C19 B1 H1 99.9(10) . .
C19 B1 C25 110.19(14) . .
C19 B1 C12 112.19(14) . .
C6 C1 S1 119.35(15) . .
C2 C1 S1 121.39(15) . .
C2 C1 C6 119.22(18) . .
C1 C6 H6 119.9 . .
C5 C6 C1 120.3(2) . .
C5 C6 H6 119.9 . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.0(2) . .
C3 C2 H2 120.0 . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C3 C4 C5 119.6(2) . .
C6 C5 H5 119.8 . .
C4 C5 C6 120.4(2) . .
C4 C5 H5 119.8 . .
C2 C3 H3 119.7 . .
C4 C3 C2 120.6(2) . .
C4 C3 H3 119.7 . .
C30 C25 B1 124.10(15) . .
C26 C25 B1 119.77(16) . .
C26 C25 C30 116.04(17) . .
C7 C12 B1 125.54(15) . .
C11 C12 B1 118.49(15) . .
C11 C12 C7 115.90(16) . .
C12 C7 P1 117.25(13) . .
C8 C7 P1 121.57(13) . .
C8 C7 C12 121.18(16) . .
P1 C16 H16 108.6 . .
C18 C16 P1 109.24(13) . .
C18 C16 H16 108.6 . .
C18 C16 C17 108.87(15) . .
C17 C16 P1 112.91(13) . .
C17 C16 H16 108.6 . .
C12 C11 H11 118.6 . .
C10 C11 C12 122.80(17) . .
C10 C11 H11 118.6 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C21 C20 C19 121.95(19) . .
C25 C30 P2 119.57(13) . .
C29 C30 P2 119.80(14) . .
C29 C30 C25 120.63(17) . .
C20 C19 B1 122.31(17) . .
C24 C19 B1 120.86(16) . .
C24 C19 C20 116.47(17) . .
P1 C13 H13 105.2 . .
C15 C13 P1 113.09(13) . .
C15 C13 H13 105.2 . .
C14 C13 P1 114.72(13) . .
C14 C13 H13 105.2 . .
C14 C13 C15 112.39(16) . .
C25 C26 H26 118.5 . .
C27 C26 C25 123.08(18) . .
C27 C26 H26 118.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C11 C10 H10 120.0 . .
C11 C10 C9 120.06(17) . .
C9 C10 H10 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.02(19) . .
C22 C21 H21 120.0 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C7 C8 H8 119.5 . .
C9 C8 C7 120.93(17) . .
C9 C8 H8 119.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.4(2) . .
C19 C24 H24 119.1 . .
C23 C24 C19 121.87(19) . .
C23 C24 H24 119.1 . .
P2 C31 H31 107.9 . .
C32 C31 P2 113.30(14) . .
C32 C31 H31 107.9 . .
C33 C31 P2 109.33(13) . .
C33 C31 C32 110.37(15) . .
C33 C31 H31 107.9 . .
C26 C27 H27 120.0 . .
C28 C27 C26 119.97(18) . .
C28 C27 H27 120.0 . .
C10 C9 H9 120.5 . .
C8 C9 C10 119.05(17) . .
C8 C9 H9 120.5 . .
P2 C34 H34 106.0 . .
C35 C34 P2 114.17(15) . .
C35 C34 H34 106.0 . .
C36 C34 P2 112.64(14) . .
C36 C34 H34 106.0 . .
C36 C34 C35 111.34(18) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C30 C29 H29 119.5 . .
C28 C29 C30 120.99(18) . .
C28 C29 H29 119.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C27 C28 C29 119.28(18) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C21 C22 H22 120.5 . .
C23 C22 C21 119.08(19) . .
C23 C22 H22 120.5 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P1 2.4977(5) .
Fe1 P2 2.5296(6) .
Fe1 S1 2.3729(5) 3_556
Fe1 S1 2.4244(5) .
Fe1 H1 1.997(18) .
P1 C7 1.8251(17) .
P1 C16 1.8524(18) .
P1 C13 1.8670(19) .
P2 C30 1.8331(18) .
P2 C31 1.8527(18) .
P2 C34 1.8593(19) .
S1 Fe1 2.3728(5) 3_556
S1 C1 1.7705(18) .
B1 H1 1.294(14) .
B1 C25 1.629(3) .
B1 C12 1.628(3) .
B1 C19 1.628(3) .
C1 C6 1.394(3) .
C1 C2 1.385(3) .
C6 H6 0.9500 .
C6 C5 1.383(3) .
C2 H2 0.9500 .
C2 C3 1.393(3) .
C4 H4 0.9500 .
C4 C5 1.382(3) .
C4 C3 1.377(3) .
C5 H5 0.9500 .
C3 H3 0.9500 .
C25 C30 1.414(2) .
C25 C26 1.403(2) .
C12 C7 1.413(2) .
C12 C11 1.407(2) .
C7 C8 1.398(2) .
C16 H16 1.0000 .
C16 C18 1.528(3) .
C16 C17 1.530(3) .
C11 H11 0.9500 .
C11 C10 1.383(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32 C31 1.532(3) .
C20 H20 0.9500 .
C20 C19 1.405(3) .
C20 C21 1.394(3) .
C30 C29 1.407(3) .
C19 C24 1.402(3) .
C13 H13 1.0000 .
C13 C15 1.535(3) .
C13 C14 1.518(3) .
C26 H26 0.9500 .
C26 C27 1.383(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C10 H10 0.9500 .
C10 C9 1.389(3) .
C21 H21 0.9500 .
C21 C22 1.393(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C8 H8 0.9500 .
C8 C9 1.382(3) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 C31 1.528(3) .
C23 H23 0.9500 .
C23 C24 1.392(3) .
C23 C22 1.388(3) .
C24 H24 0.9500 .
C31 H31 1.0000 .
C27 H27 0.9500 .
C27 C28 1.380(3) .
C9 H9 0.9500 .
C34 H34 1.0000 .
C34 C35 1.528(3) .
C34 C36 1.524(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C29 H29 0.9500 .
C29 C28 1.382(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C28 H28 0.9500 .
C22 H22 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Fe1 P1 C7 C12 -40.08(14) .
Fe1 P1 C7 C8 140.51(14) .
Fe1 P1 C16 C18 66.98(14) .
Fe1 P1 C16 C17 -54.31(15) .
Fe1 P1 C13 C15 -174.90(11) .
Fe1 P1 C13 C14 -44.20(15) .
Fe1 P2 C30 C25 -29.25(16) .
Fe1 P2 C30 C29 150.25(14) .
Fe1 P2 C31 C32 66.89(15) .
Fe1 P2 C31 C33 -56.66(14) .
Fe1 P2 C34 C35 -175.13(13) .
Fe1 P2 C34 C36 -46.88(16) .
Fe1 S1 C1 C6 -132.02(13) 3_556
Fe1 S1 C1 C6 61.08(18) .
Fe1 S1 C1 C2 45.61(18) 3_556
Fe1 S1 C1 C2 -121.29(14) .
P1 C7 C8 C9 -179.07(15) .
P2 C30 C29 C28 -179.55(16) .
S1 C1 C6 C5 177.12(16) .
S1 C1 C2 C3 -177.68(15) .
B1 C25 C30 P2 -4.4(2) .
B1 C25 C30 C29 176.14(17) .
B1 C25 C26 C27 -175.82(18) .
B1 C12 C7 P1 -5.8(2) .
B1 C12 C7 C8 173.58(16) .
B1 C12 C11 C10 -174.65(16) .
B1 C19 C24 C23 169.23(19) .
C1 C6 C5 C4 1.0(3) .
C1 C2 C3 C4 0.2(3) .
C6 C1 C2 C3 0.0(3) .
C2 C1 C6 C5 -0.6(3) .
C5 C4 C3 C2 0.2(3) .
C3 C4 C5 C6 -0.9(3) .
C25 B1 C12 C7 140.59(16) .
C25 B1 C12 C11 -42.7(2) .
C25 B1 C19 C20 87.0(2) .
C25 B1 C19 C24 -85.8(2) .
C25 C30 C29 C28 -0.1(3) .
C25 C26 C27 C28 -0.9(3) .
C12 B1 C25 C30 -69.1(2) .
C12 B1 C25 C26 107.29(19) .
C12 B1 C19 C20 -36.7(2) .
C12 B1 C19 C24 150.50(17) .
C12 C7 C8 C9 1.5(3) .
C12 C11 C10 C9 0.2(3) .
C7 P1 C16 C18 -173.25(12) .
C7 P1 C16 C17 65.46(14) .
C7 P1 C13 C15 74.61(14) .
C7 P1 C13 C14 -154.68(14) .
C7 C12 C11 C10 2.4(3) .
C7 C8 C9 C10 1.1(3) .
C16 P1 C7 C12 -170.74(13) .
C16 P1 C7 C8 9.86(17) .
C16 P1 C13 C15 -36.50(15) .
C16 P1 C13 C14 94.20(15) .
C11 C12 C7 P1 177.41(12) .
C11 C12 C7 C8 -3.2(2) .
C11 C10 C9 C8 -2.0(3) .
C20 C19 C24 C23 -4.0(3) .
C20 C21 C22 C23 -2.7(3) .
C30 P2 C31 C32 -172.79(14) .
C30 P2 C31 C33 63.66(14) .
C30 P2 C34 C35 64.32(17) .
C30 P2 C34 C36 -167.42(15) .
C30 C25 C26 C27 0.9(3) .
C30 C29 C28 C27 0.1(3) .
C19 B1 C25 C30 166.28(16) .
C19 B1 C25 C26 -17.3(2) .
C19 B1 C12 C7 -95.93(19) .
C19 B1 C12 C11 80.75(19) .
C19 C20 C21 C22 -1.6(3) .
C13 P1 C7 C12 78.23(14) .
C13 P1 C7 C8 -101.18(16) .
C13 P1 C16 C18 -67.45(14) .
C13 P1 C16 C17 171.25(13) .
C26 C25 C30 P2 179.12(14) .
C26 C25 C30 C29 -0.4(3) .
C26 C27 C28 C29 0.4(3) .
C21 C20 C19 B1 -168.21(18) .
C21 C20 C19 C24 4.9(3) .
C24 C23 C22 C21 3.6(3) .
C31 P2 C30 C25 -153.82(15) .
C31 P2 C30 C29 25.68(18) .
C31 P2 C34 C35 -44.15(17) .
C31 P2 C34 C36 84.11(16) .
C34 P2 C30 C25 95.40(15) .
C34 P2 C30 C29 -85.11(17) .
C34 P2 C31 C32 -64.00(16) .
C34 P2 C31 C33 172.45(13) .
C22 C23 C24 C19 -0.2(3) .
