#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033657.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_7033657
loop_
_publ_author_name
'Santo, Kiyokazu'
'Hirotsu, Masakazu'
'Kinoshita, Isamu'
_publ_section_title
;
 Formation, reactivity and redox properties of carbon- and sulfur-bridged
 diiron complexes derived from dibenzothienyl Schiff bases: effect of N,N-
 and N,P-chelating moieties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4155
_journal_page_last               4166
_journal_paper_doi               10.1039/c4dt03422h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H33 Fe N O P S, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H49 Fe N O3 P2 S'
_chemical_formula_weight         789.69
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-12 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0161(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4803(16)
_cell_length_b                   14.0681(8)
_cell_length_c                   21.7716(14)
_cell_measurement_reflns_used    12945
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      4.0242
_cell_volume                     7728.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -80.0000 - 100.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 35.2665
              2theta: 9.7955
scan:
    Number of images: 100
               Slice: -30.0000 - 20.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 0.0000
                 XTD: 35.2665
              2theta: 9.7955
scan:
    Number of images: 100
               Slice: -30.0000 - 20.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 90.0000
                 XTD: 35.2665
              2theta: 9.7955
scan:
    Number of images: 100
               Slice: -30.0000 - 20.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 90.0000
                 Phi: 180.0000
                 XTD: 35.2665
              2theta: 9.7955
;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       'ω or φ'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36785
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.02
_diffrn_source_current           100.0000
_diffrn_source_power             4.6000
_diffrn_source_voltage           46.0000
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                7010
_reflns_number_total             8720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03422h2.cif
_cod_data_source_block           Fe-BPT-NP-P-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033651--7033657.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7033657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82339(9) 0.69813(15) 0.17375(11) 0.0247(5) Uani 1 1 d . . .
C2 C 0.85853(11) 0.75322(17) 0.14446(13) 0.0306(5) Uani 1 1 d . . .
C3 C 0.85336(12) 0.76431(18) 0.08095(13) 0.0361(6) Uani 1 1 d . . .
C4 C 0.81318(12) 0.71689(18) 0.04402(13) 0.0376(6) Uani 1 1 d . . .
C5 C 0.77811(11) 0.66188(17) 0.07141(12) 0.0311(6) Uani 1 1 d . . .
C6 C 0.78048(9) 0.65261(15) 0.13632(11) 0.0252(5) Uani 1 1 d . . .
C7 C 0.74576(9) 0.54914(15) 0.21843(11) 0.0227(5) Uani 1 1 d . . .
C8 C 0.73839(9) 0.59628(15) 0.16061(11) 0.0260(5) Uani 1 1 d . . .
C9 C 0.68847(10) 0.58740(18) 0.12344(12) 0.0317(6) Uani 1 1 d . . .
C10 C 0.64889(11) 0.52806(19) 0.13837(13) 0.0353(6) Uani 1 1 d . . .
C11 C 0.65833(10) 0.47167(18) 0.19075(13) 0.0329(6) Uani 1 1 d . . .
C12 C 0.70616(9) 0.48358(15) 0.23001(11) 0.0262(5) Uani 1 1 d . . .
C13 C 0.72006(10) 0.42904(15) 0.28610(12) 0.0259(5) Uani 1 1 d . . .
C14 C 0.78321(10) 0.39889(16) 0.37620(12) 0.0277(5) Uani 1 1 d . . .
C15 C 0.84333(10) 0.40545(16) 0.38671(12) 0.0277(5) Uani 1 1 d . . .
C16 C 0.93211(9) 0.53039(15) 0.37354(11) 0.0255(5) Uani 1 1 d . . .
C17 C 0.95369(11) 0.5865(2) 0.33115(13) 0.0355(6) Uani 1 1 d . . .
C18 C 1.00858(11) 0.5905(2) 0.33271(14) 0.0419(7) Uani 1 1 d . . .
C19 C 1.04147(11) 0.5379(2) 0.37524(13) 0.0367(6) Uani 1 1 d . . .
C20 C 1.02017(11) 0.48106(19) 0.41687(14) 0.0382(6) Uani 1 1 d . . .
C21 C 0.96559(10) 0.47751(18) 0.41660(13) 0.0336(6) Uani 1 1 d . . .
C22 C 0.86065(9) 0.58213(16) 0.45367(11) 0.0256(5) Uani 1 1 d . . .
C23 C 0.88059(10) 0.67396(17) 0.46473(12) 0.0297(5) Uani 1 1 d . . .
C24 C 0.88100(11) 0.71609(19) 0.52273(13) 0.0373(6) Uani 1 1 d . . .
C25 C 0.86114(11) 0.6678(2) 0.56953(13) 0.0384(6) Uani 1 1 d . . .
C26 C 0.84114(10) 0.5776(2) 0.55952(13) 0.0344(6) Uani 1 1 d . . .
C27 C 0.84123(10) 0.53444(18) 0.50210(11) 0.0286(5) Uani 1 1 d . . .
C28 C 0.84121(9) 0.49685(15) 0.24575(11) 0.0247(5) Uani 1 1 d . . .
C29 C 0.77164(11) 0.76815(17) 0.37491(14) 0.0298(5) Uani 1 1 d . . .
C30 C 0.69739(11) 0.72645(18) 0.27169(12) 0.0287(5) Uani 1 1 d . . .
C31 C 0.70013(9) 0.61386(15) 0.38119(11) 0.0264(5) Uani 1 1 d . . .
C32 C 0.65100(10) 0.57479(17) 0.35784(13) 0.0325(6) Uani 1 1 d . . .
C33 C 0.62068(12) 0.52841(19) 0.39727(15) 0.0401(7) Uani 1 1 d . . .
C34 C 0.63872(12) 0.52147(18) 0.45976(14) 0.0406(7) Uani 1 1 d . . .
C35 C 0.68659(12) 0.56036(17) 0.48403(14) 0.0353(6) Uani 1 1 d . . .
C36 C 0.71712(10) 0.60640(17) 0.44498(12) 0.0297(5) Uani 1 1 d . . .
N1 N 0.76396(8) 0.45156(12) 0.31918(9) 0.0227(4) Uani 1 1 d . . .
O1 O 0.86552(7) 0.45686(12) 0.21318(8) 0.0343(4) Uani 1 1 d . . .
P1 P 0.86063(2) 0.53125(4) 0.37620(3) 0.02204(15) Uani 1 1 d . . .
P2 P 0.74386(2) 0.66586(4) 0.33034(3) 0.02231(15) Uani 1 1 d . . .
S1 S 0.83542(2) 0.69703(4) 0.25509(3) 0.02459(15) Uani 1 1 d . . .
Fe1 Fe 0.801537(12) 0.56136(2) 0.290650(14) 0.02040(11) Uani 1 1 d . . .
C37 C 0.9827(5) 1.0099(7) 0.2829(5) 0.081(3) Uani 0.50 1 d PD A -1
H37A H 0.9977 1.0713 0.2990 0.097 Uiso 0.50 1 calc PR A -1
H37B H 0.9472 1.0209 0.2592 0.097 Uiso 0.50 1 calc PR A -1
C38 C 1.0185(6) 0.9618(8) 0.2438(7) 0.100(4) Uani 0.50 1 d PD A -1
H38A H 1.0564 0.9700 0.2609 0.120 Uiso 0.50 1 calc PR A -1
H38B H 1.0124 0.9841 0.2003 0.120 Uiso 0.50 1 calc PR A -1
C39 C 1.0000 0.8601(5) 0.2500 0.112(3) Uani 1 2 d SD . .
H39A H 0.9689 0.8466 0.2187 0.135 Uiso 0.50 1 calc PR A .
H39B H 1.0286 0.8149 0.2440 0.135 Uiso 0.50 1 calc PR . .
C40A C 0.9867(3) 0.8518(5) 0.3091(4) 0.103(3) Uani 0.32 1 d PD A -1
H40A H 1.0151 0.8182 0.3364 0.124 Uiso 0.32 1 calc PR A -1
H40B H 0.9533 0.8156 0.3083 0.124 Uiso 0.32 1 calc PR A -1
C40B C 0.9805(3) 0.9446(4) 0.3308(3) 0.0699(16) Uani 0.18 1 d P A -1
H37C H 0.9460 0.9501 0.3466 0.084 Uiso 0.18 1 calc PR A -1
H37D H 1.0090 0.9586 0.3655 0.084 Uiso 0.18 1 calc PR A -1
O2A O 0.9805(3) 0.9446(4) 0.3308(3) 0.0699(16) Uani 0.32 1 d PD A -2
O2B O 0.9867(3) 0.8518(5) 0.3091(4) 0.103(3) Uani 0.18 1 d P A -2
C41A C 1.0472(3) 0.7894(5) 0.5762(4) 0.085(2) Uani 0.64 1 d PD B 1
H41A H 1.0772 0.8154 0.6052 0.103 Uiso 0.64 1 calc PR B 1
H41B H 1.0273 0.7442 0.5990 0.103 Uiso 0.64 1 calc PR B 1
C42A C 1.0104(2) 0.8710(5) 0.5480(4) 0.076(2) Uani 0.64 1 d PD B 1
H42A H 0.9767 0.8715 0.5659 0.091 Uiso 0.64 1 calc PR B 1
H42B H 1.0279 0.9335 0.5553 0.091 Uiso 0.64 1 calc PR B 1
C43A C 1.0007(3) 0.8481(5) 0.4801(4) 0.086(2) Uani 0.64 1 d PD B 1
H43A H 1.0210 0.8908 0.4560 0.103 Uiso 0.64 1 calc PR B 1
H43B H 0.9625 0.8523 0.4635 0.103 Uiso 0.64 1 calc PR B 1
C44A C 1.02156(14) 0.7414(3) 0.4792(2) 0.0662(10) Uani 0.64 1 d PD B 1
H44A H 0.9944 0.6956 0.4890 0.079 Uiso 0.64 1 calc PR B 1
H44B H 1.0325 0.7250 0.4387 0.079 Uiso 0.64 1 calc PR B 1
O3A O 1.0657(2) 0.7444(4) 0.5270(2) 0.0834(13) Uani 0.64 1 d PD B 1
C41B C 1.0332(5) 0.7921(7) 0.5329(5) 0.085(4) Uani 0.24 1 d PD C 2
H41C H 1.0672 0.7708 0.5565 0.102 Uiso 0.24 1 calc PR C 2
H41D H 1.0049 0.7846 0.5594 0.102 Uiso 0.24 1 calc PR C 2
C42B C 1.0039(9) 0.8935(8) 0.4607(7) 0.169(10) Uani 0.24 1 d PD C 2
H42C H 1.0153 0.9460 0.4353 0.203 Uiso 0.24 1 calc PR C 2
H42D H 0.9676 0.9079 0.4695 0.203 Uiso 0.24 1 calc PR C 2
C43B C 1.0035(4) 0.8100(6) 0.4284(5) 0.060(3) Uani 0.36 1 d PD C 2
H43C H 1.0283 0.8121 0.3973 0.072 Uiso 0.36 1 calc PR C 2
H43D H 0.9675 0.7943 0.4076 0.072 Uiso 0.36 1 calc PR C 2
C44B C 1.02156(14) 0.7414(3) 0.4792(2) 0.0662(10) Uani 0.36 1 d PD C 2
H44C H 0.9933 0.6945 0.4833 0.079 Uiso 0.36 1 calc PR C 2
H44D H 1.0534 0.7068 0.4700 0.079 Uiso 0.36 1 calc PR C 2
C41C C 1.0367(7) 0.8875(9) 0.5137(7) 0.133(6) Uani 0.24 1 d PD C 2
H41E H 1.0256 0.9315 0.5450 0.160 Uiso 0.24 1 calc PR C 2
H41F H 1.0734 0.9032 0.5072 0.160 Uiso 0.24 1 calc PR C 2
O3B O 1.0367(7) 0.8875(9) 0.5137(7) 0.133(6) Uani 0.12 1 d P D 3
O3C O 1.0332(5) 0.7921(7) 0.5329(5) 0.085(4) Uani 0.12 1 d P D 3
O3D O 1.0039(9) 0.8935(8) 0.4607(7) 0.169(10) Uani 0.12 1 d P D 3
C45 C 1.0492(6) 0.7719(10) 0.7362(16) 0.197(11) Uani 0.50 1 d P . .
C46 C 0.9956(5) 0.7880(9) 0.6935(5) 0.114(4) Uani 0.50 1 d P . .
C47 C 0.9630(3) 0.7223(6) 0.7154(5) 0.207(4) Uani 0.50 1 d P . .
C48 C 0.9731(7) 0.6937(15) 0.7715(9) 0.235(15) Uani 0.50 1 d P . .
O4 O 0.9630(3) 0.7223(6) 0.7154(5) 0.207(4) Uani 0.50 1 d P . .
H2 H 0.8852(11) 0.7815(17) 0.1702(13) 0.029(7) Uiso 1 1 d . . .
H3 H 0.8780(12) 0.804(2) 0.0603(15) 0.054(9) Uiso 1 1 d . . .
H4 H 0.8101(10) 0.7218(18) -0.0009(14) 0.035(7) Uiso 1 1 d . . .
H5 H 0.7494(10) 0.6267(16) 0.0435(12) 0.024(6) Uiso 1 1 d . . .
H9 H 0.6818(11) 0.6215(19) 0.0866(14) 0.041(8) Uiso 1 1 d . . .
H10 H 0.6138(12) 0.5269(19) 0.1099(14) 0.044(8) Uiso 1 1 d . . .
H11 H 0.6345(13) 0.424(2) 0.1987(15) 0.052(9) Uiso 1 1 d . . .
H13 H 0.6978(10) 0.3775(17) 0.2968(12) 0.028(6) Uiso 1 1 d . . .
H14A H 0.7699(10) 0.3304(17) 0.3708(12) 0.027(6) Uiso 1 1 d . . .
H14B H 0.7676(10) 0.4303(17) 0.4106(13) 0.028(7) Uiso 1 1 d . . .
H15A H 0.8580(9) 0.3696(17) 0.3570(12) 0.024(6) Uiso 1 1 d . . .
H15B H 0.8601(11) 0.3791(19) 0.4278(14) 0.042(8) Uiso 1 1 d . . .
H17 H 0.9304(13) 0.613(2) 0.3039(16) 0.055(9) Uiso 1 1 d . . .
H18 H 1.0221(12) 0.626(2) 0.3017(15) 0.051(9) Uiso 1 1 d . . .
H19 H 1.0783(13) 0.542(2) 0.3769(15) 0.049(8) Uiso 1 1 d . . .
H20 H 1.0423(12) 0.446(2) 0.4485(15) 0.046(8) Uiso 1 1 d . . .
H21 H 0.9478(13) 0.433(2) 0.4445(17) 0.064(10) Uiso 1 1 d . . .
H23 H 0.8942(10) 0.7061(17) 0.4320(13) 0.027(7) Uiso 1 1 d . . .
H24 H 0.8993(11) 0.776(2) 0.5304(13) 0.038(7) Uiso 1 1 d . . .
H25 H 0.8636(12) 0.699(2) 0.6104(16) 0.054(9) Uiso 1 1 d . . .
H26 H 0.8246(11) 0.5437(19) 0.5900(14) 0.041(8) Uiso 1 1 d . . .
H27 H 0.8280(11) 0.472(2) 0.4965(13) 0.037(7) Uiso 1 1 d . . .
H29A H 0.7941(12) 0.751(2) 0.4108(15) 0.043(8) Uiso 1 1 d . . .
H29B H 0.7420(11) 0.8077(19) 0.3849(13) 0.038(7) Uiso 1 1 d . . .
H29C H 0.7921(12) 0.8011(19) 0.3514(14) 0.039(8) Uiso 1 1 d . . .
H30A H 0.7182(11) 0.7653(18) 0.2446(13) 0.036(7) Uiso 1 1 d . . .
H30B H 0.6771(13) 0.770(2) 0.2908(16) 0.056(9) Uiso 1 1 d . . .
H30C H 0.6734(10) 0.6809(18) 0.2467(13) 0.030(7) Uiso 1 1 d . . .
H32 H 0.6378(11) 0.5847(19) 0.3145(14) 0.039(8) Uiso 1 1 d . . .
H33 H 0.5860(13) 0.500(2) 0.3787(15) 0.052(9) Uiso 1 1 d . . .
H34 H 0.6182(11) 0.4938(19) 0.4890(14) 0.039(7) Uiso 1 1 d . . .
H35 H 0.7011(11) 0.5593(17) 0.5279(14) 0.033(7) Uiso 1 1 d . . .
H36 H 0.7514(11) 0.6355(18) 0.4618(13) 0.036(7) Uiso 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 118.5(2) . .
C2 C1 S1 115.53(19) . .
C6 C1 S1 125.92(17) . .
C3 C2 C1 122.7(3) . .
C3 C2 H2 121.8(17) . .
C1 C2 H2 115.5(17) . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 122.6(19) . .
C4 C3 H3 118.2(19) . .
C5 C4 C3 119.4(3) . .
C5 C4 H4 120.5(16) . .
C3 C4 H4 120.0(16) . .
C4 C5 C6 123.0(3) . .
C4 C5 H5 118.2(14) . .
C6 C5 H5 118.8(14) . .
C5 C6 C1 117.0(2) . .
C5 C6 C8 118.2(2) . .
C1 C6 C8 124.8(2) . .
C8 C7 C12 117.1(2) . .
C8 C7 Fe1 131.34(17) . .
C12 C7 Fe1 111.51(17) . .
C7 C8 C9 117.8(2) . .
C7 C8 C6 123.6(2) . .
C9 C8 C6 118.6(2) . .
C10 C9 C8 123.1(2) . .
C10 C9 H9 117.6(18) . .
C8 C9 H9 119.3(18) . .
C11 C10 C9 119.5(2) . .
C11 C10 H10 122.1(16) . .
C9 C10 H10 118.4(17) . .
C10 C11 C12 118.2(2) . .
C10 C11 H11 121(2) . .
C12 C11 H11 120(2) . .
C11 C12 C7 123.5(2) . .
C11 C12 C13 122.9(2) . .
C7 C12 C13 113.6(2) . .
N1 C13 C12 115.8(2) . .
N1 C13 H13 122.9(15) . .
C12 C13 H13 121.3(15) . .
N1 C14 C15 107.88(19) . .
N1 C14 H14A 108.2(14) . .
C15 C14 H14A 112.7(14) . .
N1 C14 H14B 106.8(15) . .
C15 C14 H14B 111.0(15) . .
H14A C14 H14B 110.0(19) . .
C14 C15 P1 107.02(16) . .
C14 C15 H15A 110.7(15) . .
P1 C15 H15A 107.8(14) . .
C14 C15 H15B 113.9(16) . .
P1 C15 H15B 112.6(16) . .
H15A C15 H15B 105(2) . .
C17 C16 C21 119.4(2) . .
C17 C16 P1 120.43(19) . .
C21 C16 P1 120.10(18) . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 114(2) . .
C18 C17 H17 126(2) . .
C19 C18 C17 120.6(3) . .
C19 C18 H18 121.3(18) . .
C17 C18 H18 117.9(19) . .
C18 C19 C20 119.8(3) . .
C18 C19 H19 120.3(19) . .
C20 C19 H19 119.9(19) . .
C19 C20 C21 120.3(3) . .
C19 C20 H20 121.6(18) . .
C21 C20 H20 118.0(18) . .
C20 C21 C16 120.2(2) . .
C20 C21 H21 123.1(19) . .
C16 C21 H21 116.6(19) . .
C23 C22 C27 118.2(2) . .
C23 C22 P1 118.26(18) . .
C27 C22 P1 123.53(18) . .
C24 C23 C22 120.4(2) . .
C24 C23 H23 121.3(15) . .
C22 C23 H23 118.3(15) . .
C25 C24 C23 120.2(3) . .
C25 C24 H24 121.3(17) . .
C23 C24 H24 118.1(17) . .
C26 C25 C24 120.3(3) . .
C26 C25 H25 122.3(18) . .
C24 C25 H25 117.3(18) . .
C25 C26 C27 120.0(3) . .
C25 C26 H26 122.6(17) . .
C27 C26 H26 117.3(17) . .
C26 C27 C22 120.9(2) . .
C26 C27 H27 118.5(17) . .
C22 C27 H27 120.6(17) . .
O1 C28 Fe1 175.9(2) . .
P2 C29 H29A 112.9(17) . .
P2 C29 H29B 108.1(16) . .
H29A C29 H29B 111(2) . .
P2 C29 H29C 108.3(18) . .
H29A C29 H29C 106(2) . .
H29B C29 H29C 111(2) . .
P2 C30 H30A 108.7(15) . .
P2 C30 H30B 110(2) . .
H30A C30 H30B 106(2) . .
P2 C30 H30C 111.7(15) . .
H30A C30 H30C 111(2) . .
H30B C30 H30C 109(2) . .
C32 C31 C36 118.0(2) . .
C32 C31 P2 121.9(2) . .
C36 C31 P2 120.01(19) . .
C33 C32 C31 120.4(3) . .
C33 C32 H32 121.4(17) . .
C31 C32 H32 118.1(17) . .
C34 C33 C32 120.3(3) . .
C34 C33 H33 121.6(19) . .
C32 C33 H33 118.1(19) . .
C35 C34 C33 120.5(3) . .
C35 C34 H34 116.3(18) . .
C33 C34 H34 123.1(18) . .
C34 C35 C36 119.5(3) . .
C34 C35 H35 124.4(16) . .
C36 C35 H35 116.0(16) . .
C35 C36 C31 121.3(3) . .
C35 C36 H36 120.5(16) . .
C31 C36 H36 118.2(16) . .
C13 N1 C14 120.77(19) . .
C13 N1 Fe1 116.25(16) . .
C14 N1 Fe1 122.95(15) . .
C16 P1 C22 99.16(11) . .
C16 P1 C15 104.68(11) . .
C22 P1 C15 103.29(11) . .
C16 P1 Fe1 121.70(8) . .
C22 P1 Fe1 126.77(8) . .
C15 P1 Fe1 97.95(9) . .
C29 P2 C30 99.76(13) . .
C29 P2 C31 102.58(12) . .
C30 P2 C31 102.67(12) . .
C29 P2 Fe1 118.54(9) . .
C30 P2 Fe1 114.60(9) . .
C31 P2 Fe1 116.19(7) . .
C1 S1 Fe1 109.25(8) . .
C28 Fe1 N1 96.52(9) . .
C28 Fe1 C7 85.29(10) . .
N1 Fe1 C7 81.65(9) . .
C28 Fe1 P1 89.59(8) . .
N1 Fe1 P1 83.70(6) . .
C7 Fe1 P1 163.82(7) . .
C28 Fe1 S1 88.22(7) . .
N1 Fe1 S1 173.15(6) . .
C7 Fe1 S1 93.86(7) . .
P1 Fe1 S1 101.33(2) . .
C28 Fe1 P2 167.45(8) . .
N1 Fe1 P2 91.06(6) . .
C7 Fe1 P2 85.93(6) . .
P1 Fe1 P2 101.21(2) . .
S1 Fe1 P2 83.43(2) . .
C40B C37 C38 102.7(6) . .
C40B C37 H37A 111.2 . .
C38 C37 H37A 111.2 . .
C40B C37 H37B 111.2 . .
C38 C37 H37B 111.2 . .
H37A C37 H37B 109.1 . .
C37 C38 C39 98.9(6) . .
C37 C38 H38A 112.0 . .
C39 C38 H38A 112.0 . .
C37 C38 H38B 112.0 . .
C39 C38 H38B 112.0 . .
H38A C38 H38B 109.7 . .
O2B C39 C40A 0.0(7) 2_755 2_755
O2B C39 C40A 170.3(9) 2_755 .
C40A C39 C40A 170.3(9) 2_755 .
O2B C39 C38 106.4(7) 2_755 2_755
C40A C39 C38 106.4(7) 2_755 2_755
C40A C39 C38 83.0(6) . 2_755
O2B C39 C38 83.0(6) 2_755 .
C40A C39 C38 83.0(6) 2_755 .
C40A C39 C38 106.4(7) . .
C38 C39 C38 39.1(9) 2_755 .
O2B C39 H39A 67.5 2_755 .
C40A C39 H39A 67.5 2_755 .
C40A C39 H39A 110.5 . .
C38 C39 H39A 90.8 2_755 .
C38 C39 H39A 110.5 . .
O2B C39 H39B 62.7 2_755 .
C40A C39 H39B 62.7 2_755 .
C40A C39 H39B 110.5 . .
C38 C39 H39B 149.4 2_755 .
C38 C39 H39B 110.5 . .
H39A C39 H39B 108.6 . .
C39 C40A C40B 106.8(7) . .
C39 C40A H40A 110.4 . .
C40B C40A H40A 110.4 . .
C39 C40A H40B 110.4 . .
C40B C40A H40B 110.4 . .
H40A C40A H40B 108.6 . .
C37 C40B C40A 109.9(7) . .
C37 C40B H37C 109.7 . .
C40A C40B H37C 109.7 . .
C37 C40B H37D 109.7 . .
C40A C40B H37D 109.7 . .
H37C C40B H37D 108.2 . .
O3A C41A C42A 106.5(7) . .
O3A C41A H41A 110.4 . .
C42A C41A H41A 110.4 . .
O3A C41A H41B 110.4 . .
C42A C41A H41B 110.4 . .
H41A C41A H41B 108.6 . .
C43A C42A C41A 103.8(6) . .
C43A C42A H42A 111.0 . .
C41A C42A H42A 111.0 . .
C43A C42A H42B 111.0 . .
C41A C42A H42B 111.0 . .
H42A C42A H42B 109.0 . .
C42A C43A C44A 101.8(5) . .
C42A C43A H43A 111.4 . .
C44A C43A H43A 111.4 . .
C42A C43A H43B 111.4 . .
C44A C43A H43B 111.4 . .
H43A C43A H43B 109.3 . .
O3A C44A C43A 101.3(5) . .
O3A C44A H44A 111.5 . .
C43A C44A H44A 111.5 . .
O3A C44A H44B 111.5 . .
C43A C44A H44B 111.5 . .
H44A C44A H44B 109.3 . .
C41A O3A C44A 105.1(6) . .
C41C C41B H41C 110.8 . .
C41C C41B H41D 110.8 . .
H41C C41B H41D 108.8 . .
C41C C42B C43B 110.4(12) . .
C41C C42B H42C 109.6 . .
C43B C42B H42C 109.6 . .
C41C C42B H42D 109.6 . .
C43B C42B H42D 109.6 . .
H42C C42B H42D 108.1 . .
C42B C43B H43C 111.5 . .
C42B C43B H43D 111.5 . .
H43C C43B H43D 109.3 . .
C42B C41C C41B 105.1(11) . .
C42B C41C H41E 110.7 . .
C41B C41C H41E 110.7 . .
C42B C41C H41F 110.7 . .
C41B C41C H41F 110.7 . .
H41E C41C H41F 108.8 . .
C48 C45 O4 59.4(12) 2_756 2_756
C48 C45 C47 59.4(12) 2_756 2_756
O4 C45 C47 0.0(12) 2_756 2_756
C48 C45 C46 72.6(16) 2_756 .
O4 C45 C46 105.4(9) 2_756 .
C47 C45 C46 105.4(9) 2_756 .
C47 C46 C45 102.6(10) . .
C47 C46 C48 65.2(10) . 2_756
C45 C46 C48 44.9(8) . 2_756
C48 C47 C45 56.5(14) . 2_756
C48 C47 C46 119.6(9) . .
C45 C47 C46 98.1(11) 2_756 .
C48 C47 C48 73(2) . 2_756
C45 C47 C48 108.7(14) 2_756 2_756
C46 C47 C48 66.2(11) . 2_756
C45 C48 C47 64.2(14) 2_756 .
C45 C48 O4 103.2(13) 2_756 2_756
C47 C48 O4 98.6(12) . 2_756
C45 C48 C47 103.2(13) 2_756 2_756
C47 C48 C47 98.6(12) . 2_756
O4 C48 C47 0.0(7) 2_756 2_756
C45 C48 C46 62.5(17) 2_756 2_756
C47 C48 C46 101.8(10) . 2_756
O4 C48 C46 48.6(7) 2_756 2_756
C47 C48 C46 48.6(7) 2_756 2_756
C45 C48 C48 107.6(18) 2_756 2_756
C47 C48 C48 63.8(16) . 2_756
O4 C48 C48 43.7(8) 2_756 2_756
C47 C48 C48 43.7(8) 2_756 2_756
C46 C48 C48 83.4(10) 2_756 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.403(3) .
C1 C6 1.422(3) .
C1 S1 1.755(2) .
C2 C3 1.379(4) .
C2 H2 0.91(3) .
C3 C4 1.382(4) .
C3 H3 0.99(3) .
C4 C5 1.379(4) .
C4 H4 0.97(3) .
C5 C6 1.412(3) .
C5 H5 1.01(3) .
C6 C8 1.489(3) .
C7 C8 1.412(3) .
C7 C12 1.415(3) .
C7 Fe1 1.975(2) .
C8 C9 1.415(3) .
C9 C10 1.383(4) .
C9 H9 0.93(3) .
C10 C11 1.382(4) .
C10 H10 1.02(3) .
C11 C12 1.398(4) .
C11 H11 0.93(3) .
C12 C13 1.444(3) .
C13 N1 1.283(3) .
C13 H13 0.97(2) .
C14 N1 1.470(3) .
C14 C15 1.520(4) .
C14 H14A 1.02(2) .
C14 H14B 1.00(3) .
C15 P1 1.846(2) .
C15 H15A 0.94(3) .
C15 H15B 1.01(3) .
C16 C17 1.385(3) .
C16 C21 1.392(3) .
C16 P1 1.830(2) .
C17 C18 1.395(4) .
C17 H17 0.86(3) .
C18 C19 1.375(4) .
C18 H18 0.94(3) .
C19 C20 1.376(4) .
C19 H19 0.94(3) .
C20 C21 1.391(4) .
C20 H20 0.96(3) .
C21 H21 1.02(3) .
C22 C23 1.397(3) .
C22 C27 1.397(3) .
C22 P1 1.832(2) .
C23 C24 1.394(4) .
C23 H23 0.95(3) .
C24 C25 1.378(4) .
C24 H24 0.97(3) .
C25 C26 1.373(4) .
C25 H25 0.99(3) .
C26 C27 1.390(4) .
C26 H26 0.96(3) .
C27 H27 0.95(3) .
C28 O1 1.151(3) .
C28 Fe1 1.754(2) .
C29 P2 1.823(3) .
C29 H29A 0.93(3) .
C29 H29B 0.99(3) .
C29 H29C 0.91(3) .
C30 P2 1.827(3) .
C30 H30A 1.01(3) .
C30 H30B 0.94(3) .
C30 H30C 0.99(3) .
C31 C32 1.396(4) .
C31 C36 1.400(4) .
C31 P2 1.829(2) .
C32 C33 1.394(4) .
C32 H32 0.97(3) .
C33 C34 1.377(4) .
C33 H33 1.00(3) .
C34 C35 1.374(4) .
C34 H34 0.96(3) .
C35 C36 1.390(4) .
C35 H35 0.98(3) .
C36 H36 0.99(3) .
N1 Fe1 1.9632(18) .
P1 Fe1 2.2657(7) .
P2 Fe1 2.3285(6) .
S1 Fe1 2.2746(6) .
C37 C40B 1.397(10) .
C37 C38 1.493(11) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.519(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 O2B 1.380(9) 2_755
C39 C40A 1.380(9) 2_755
C39 C40A 1.380(9) .
C39 C38 1.518(11) 2_755
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40A C40B 1.405(8) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C40B H37C 0.9900 .
C40B H37D 0.9900 .
C41A O3A 1.381(8) .
C41A C42A 1.554(9) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.499(10) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.593(8) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A O3A 1.421(6) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C41B C41C 1.412(12) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C41C 1.330(13) .
C42B C43B 1.369(12) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C41C H41E 0.9900 .
C41C H41F 0.9900 .
C45 C48 1.24(2) 2_756
C45 O4 1.34(2) 2_756
C45 C47 1.34(2) 2_756
C45 C46 1.56(3) .
C46 C47 1.372(13) .
C46 C48 1.67(2) 2_756
C47 C48 1.279(15) .
C47 C45 1.34(2) 2_756
C47 C48 1.662(16) 2_756
C48 C45 1.24(2) 2_756
C48 O4 1.662(16) 2_756
C48 C47 1.662(16) 2_756
C48 C46 1.67(2) 2_756
C48 C48 1.77(5) 2_756
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
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -0.5(3) . .
S1 C1 C2 C3 -177.58(19) . .
C1 C2 C3 C4 -2.3(4) . .
C2 C3 C4 C5 2.0(4) . .
C3 C4 C5 C6 1.2(4) . .
C4 C5 C6 C1 -4.0(3) . .
C4 C5 C6 C8 176.1(2) . .
C2 C1 C6 C5 3.6(3) . .
S1 C1 C6 C5 -179.73(17) . .
C2 C1 C6 C8 -176.6(2) . .
S1 C1 C6 C8 0.1(3) . .
C12 C7 C8 C9 10.7(3) . .
Fe1 C7 C8 C9 -166.32(18) . .
C12 C7 C8 C6 -167.9(2) . .
Fe1 C7 C8 C6 15.1(3) . .
C5 C6 C8 C7 153.3(2) . .
C1 C6 C8 C7 -26.5(3) . .
C5 C6 C8 C9 -25.2(3) . .
C1 C6 C8 C9 154.9(2) . .
C7 C8 C9 C10 -6.3(4) . .
C6 C8 C9 C10 172.3(2) . .
C8 C9 C10 C11 -2.3(4) . .
C9 C10 C11 C12 6.0(4) . .
C10 C11 C12 C7 -1.1(4) . .
C10 C11 C12 C13 179.6(2) . .
C8 C7 C12 C11 -7.4(3) . .
Fe1 C7 C12 C11 170.18(19) . .
C8 C7 C12 C13 171.92(19) . .
Fe1 C7 C12 C13 -10.5(2) . .
C11 C12 C13 N1 -176.3(2) . .
C7 C12 C13 N1 4.4(3) . .
N1 C14 C15 P1 47.0(2) . .
C21 C16 C17 C18 -1.0(4) . .
P1 C16 C17 C18 175.2(2) . .
C16 C17 C18 C19 1.2(5) . .
C17 C18 C19 C20 -0.3(5) . .
C18 C19 C20 C21 -0.8(4) . .
C19 C20 C21 C16 1.0(4) . .
C17 C16 C21 C20 -0.1(4) . .
P1 C16 C21 C20 -176.3(2) . .
C27 C22 C23 C24 0.1(4) . .
P1 C22 C23 C24 179.41(19) . .
C22 C23 C24 C25 -0.8(4) . .
C23 C24 C25 C26 0.4(4) . .
C24 C25 C26 C27 0.5(4) . .
C25 C26 C27 C22 -1.1(4) . .
C23 C22 C27 C26 0.8(4) . .
P1 C22 C27 C26 -178.45(19) . .
C36 C31 C32 C33 -1.2(4) . .
P2 C31 C32 C33 174.43(19) . .
C31 C32 C33 C34 0.6(4) . .
C32 C33 C34 C35 0.3(4) . .
C33 C34 C35 C36 -0.5(4) . .
C34 C35 C36 C31 -0.1(4) . .
C32 C31 C36 C35 0.9(3) . .
P2 C31 C36 C35 -174.74(18) . .
C12 C13 N1 C14 -177.87(19) . .
C12 C13 N1 Fe1 4.1(3) . .
C15 C14 N1 C13 152.3(2) . .
C15 C14 N1 Fe1 -29.8(2) . .
C17 C16 P1 C22 -115.1(2) . .
C21 C16 P1 C22 61.1(2) . .
C17 C16 P1 C15 138.5(2) . .
C21 C16 P1 C15 -45.3(2) . .
C17 C16 P1 Fe1 29.2(2) . .
C21 C16 P1 Fe1 -154.57(17) . .
C23 C22 P1 C16 62.4(2) . .
C27 C22 P1 C16 -118.4(2) . .
C23 C22 P1 C15 169.94(19) . .
C27 C22 P1 C15 -10.8(2) . .
C23 C22 P1 Fe1 -79.3(2) . .
C27 C22 P1 Fe1 99.9(2) . .
C14 C15 P1 C16 -168.76(17) . .
C14 C15 P1 C22 87.89(19) . .
C14 C15 P1 Fe1 -42.95(17) . .
C32 C31 P2 C29 141.8(2) . .
C36 C31 P2 C29 -42.7(2) . .
C32 C31 P2 C30 38.6(2) . .
C36 C31 P2 C30 -145.87(19) . .
C32 C31 P2 Fe1 -87.3(2) . .
C36 C31 P2 Fe1 88.25(18) . .
C2 C1 S1 Fe1 -155.09(15) . .
C6 C1 S1 Fe1 28.1(2) . .
O1 C28 Fe1 N1 111(3) . .
O1 C28 Fe1 C7 30(3) . .
O1 C28 Fe1 P1 -166(3) . .
O1 C28 Fe1 S1 -64(3) . .
O1 C28 Fe1 P2 -16(3) . .
C13 N1 Fe1 C28 -92.20(18) . .
C14 N1 Fe1 C28 89.85(19) . .
C13 N1 Fe1 C7 -7.96(17) . .
C14 N1 Fe1 C7 174.10(18) . .
C13 N1 Fe1 P1 178.93(16) . .
C14 N1 Fe1 P1 0.99(16) . .
C13 N1 Fe1 S1 41.4(6) . .
C14 N1 Fe1 S1 -136.6(4) . .
C13 N1 Fe1 P2 77.77(16) . .
C14 N1 Fe1 P2 -100.17(17) . .
C8 C7 Fe1 C28 -75.7(2) . .
C12 C7 Fe1 C28 107.11(16) . .
C8 C7 Fe1 N1 -173.1(2) . .
C12 C7 Fe1 N1 9.79(15) . .
C8 C7 Fe1 P1 -147.71(18) . .
C12 C7 Fe1 P1 35.1(3) . .
C8 C7 Fe1 S1 12.2(2) . .
C12 C7 Fe1 S1 -165.00(15) . .
C8 C7 Fe1 P2 95.3(2) . .
C12 C7 Fe1 P2 -81.88(15) . .
C16 P1 Fe1 C28 37.98(11) . .
C22 P1 Fe1 C28 172.00(12) . .
C15 P1 Fe1 C28 -74.79(11) . .
C16 P1 Fe1 N1 134.59(10) . .
C22 P1 Fe1 N1 -91.39(11) . .
C15 P1 Fe1 N1 21.82(10) . .
C16 P1 Fe1 C7 109.4(3) . .
C22 P1 Fe1 C7 -116.6(3) . .
C15 P1 Fe1 C7 -3.4(3) . .
C16 P1 Fe1 S1 -50.12(9) . .
C22 P1 Fe1 S1 83.90(10) . .
C15 P1 Fe1 S1 -162.89(8) . .
C16 P1 Fe1 P2 -135.58(9) . .
C22 P1 Fe1 P2 -1.56(10) . .
C15 P1 Fe1 P2 111.65(8) . .
C1 S1 Fe1 C28 56.95(11) . .
C1 S1 Fe1 N1 -77.0(5) . .
C1 S1 Fe1 C7 -28.20(10) . .
C1 S1 Fe1 P1 146.18(8) . .
C1 S1 Fe1 P2 -113.65(8) . .
C29 P2 Fe1 C28 -98.3(4) . .
C30 P2 Fe1 C28 19.1(4) . .
C31 P2 Fe1 C28 138.7(4) . .
C29 P2 Fe1 N1 134.38(12) . .
C30 P2 Fe1 N1 -108.16(11) . .
C31 P2 Fe1 N1 11.44(11) . .
C29 P2 Fe1 C7 -144.07(13) . .
C30 P2 Fe1 C7 -26.61(12) . .
C31 P2 Fe1 C7 93.00(11) . .
C29 P2 Fe1 P1 50.59(11) . .
C30 P2 Fe1 P1 168.05(10) . .
C31 P2 Fe1 P1 -72.35(9) . .
C29 P2 Fe1 S1 -49.71(11) . .
C30 P2 Fe1 S1 67.75(10) . .
C31 P2 Fe1 S1 -172.64(9) . .
C40B C37 C38 C39 37.5(10) . .
C37 C38 C39 O2B 148.6(9) . 2_755
C37 C38 C39 C40A 148.6(9) . 2_755
C37 C38 C39 C40A -34.1(10) . .
C37 C38 C39 C38 21.6(12) . 2_755
O2B C39 C40A C40B -179(100) 2_755 .
C40A C39 C40A C40B -179(100) 2_755 .
C38 C39 C40A C40B -14.2(8) 2_755 .
C38 C39 C40A C40B 17.5(9) . .
C38 C37 C40B C40A -30.1(9) . .
C39 C40A C40B C37 8.0(10) . .
O3A C41A C42A C43A 14.0(8) . .
C41A C42A C43A C44A 13.6(7) . .
C42A C43A C44A O3A -36.4(6) . .
C42A C41A O3A C44A -39.5(6) . .
C43A C44A O3A C41A 47.3(6) . .
C43B C42B C41C C41B -34(2) . .
C48 C45 C46 C47 33.7(19) 2_756 .
O4 C45 C46 C47 -16.5(19) 2_756 .
C47 C45 C46 C47 -16.5(19) 2_756 .
O4 C45 C46 C48 -50.2(11) 2_756 2_756
C47 C45 C46 C48 -50.2(11) 2_756 2_756
C45 C46 C47 C48 26(2) . .
C48 C46 C47 C48 51(2) 2_756 .
C45 C46 C47 C45 81.4(11) . 2_756
C48 C46 C47 C45 107.0(17) 2_756 2_756
C45 C46 C47 C48 -25.6(13) . 2_756
C46 C47 C48 C45 79.5(17) . 2_756
C48 C47 C48 C45 127.8(10) 2_756 2_756
C45 C47 C48 O4 -100.6(16) 2_756 2_756
C46 C47 C48 O4 -21(3) . 2_756
C48 C47 C48 O4 27.2(18) 2_756 2_756
C45 C47 C48 C47 -100.6(16) 2_756 2_756
C46 C47 C48 C47 -21(3) . 2_756
C48 C47 C48 C47 27.2(18) 2_756 2_756
C45 C47 C48 C46 -51.3(13) 2_756 2_756
C46 C47 C48 C46 28(3) . 2_756
C48 C47 C48 C46 76.5(17) 2_756 2_756
C45 C47 C48 C48 -127.8(10) 2_756 2_756
C46 C47 C48 C48 -48.3(12) . 2_756
