#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/45/1514556.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_1514556
loop_
_publ_author_name
'Saouma, Caroline T.'
'Lu, Connie C.'
'Day, Michael W.'
'Peters, Jonas C.'
_publ_section_title
;
 CO2 reduction by Fe(i): solvent control of C--O cleavage versus C--C
 coupling
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              4042
_journal_paper_doi               10.1039/c3sc51262b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C90 H82 B2 FE2 O P6, 2(C6 H6)'
_chemical_formula_sum            'C102 H94 B2 Fe2 O P6'
_chemical_formula_weight         1654.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.2834(6)
_cell_length_b                   33.2834(6)
_cell_length_c                   16.7509(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.20
_cell_volume                     18556.4(8)
_computing_cell_refinement       'SAINT 7 (Bruker-AXS, 2005)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 7 (Bruker-AXS, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            124894
_diffrn_reflns_theta_full        25.61
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.8367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         8762
_refine_ls_number_restraints     4119
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0554
_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)+(0.0972P)²+24.5799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                8196
_reflns_number_total             8762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51262b.txt
_cod_data_source_block           complex12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1514556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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
O1 O 0.42058(15) 0.7500 0.1250 0.0608(11) Uani 1 2 d SU . .
Fe1 Fe 0.405949(14) 0.768989(15) 0.03185(3) 0.03532(14) Uani 1 1 d U A .
P1 P 0.42778(3) 0.83411(3) -0.01088(5) 0.0404(2) Uani 1 1 d DU . .
C10 C 0.4782(2) 0.8483(3) 0.0219(6) 0.0500(19) Uani 0.59(2) 1 d PDU A 1
C11 C 0.5006(4) 0.8770(4) -0.0169(9) 0.064(3) Uani 0.59(2) 1 d PDU A 1
H11 H 0.4895 0.8909 -0.0613 0.077 Uiso 0.59(2) 1 calc PR A 1
C12 C 0.5394(4) 0.8857(5) 0.0085(9) 0.065(3) Uani 0.59(2) 1 d PDU A 1
H12 H 0.5551 0.9048 -0.0198 0.078 Uiso 0.59(2) 1 calc PR A 1
C13 C 0.5552(4) 0.8669(5) 0.0740(8) 0.072(3) Uani 0.59(2) 1 d PDU A 1
H13 H 0.5815 0.8735 0.0915 0.086 Uiso 0.59(2) 1 calc PR A 1
C14 C 0.5336(3) 0.8389(4) 0.1141(8) 0.071(3) Uani 0.59(2) 1 d PDU A 1
H14 H 0.5445 0.8263 0.1602 0.085 Uiso 0.59(2) 1 calc PR A 1
C15 C 0.4958(3) 0.8289(4) 0.0871(7) 0.054(2) Uani 0.59(2) 1 d PDU A 1
H15 H 0.4813 0.8082 0.1136 0.065 Uiso 0.59(2) 1 calc PR A 1
C10A C 0.4768(3) 0.8493(3) 0.0289(9) 0.046(2) Uani 0.41(2) 1 d PDU A 2
C11A C 0.5058(5) 0.8679(7) -0.0155(11) 0.059(3) Uani 0.41(2) 1 d PDU A 2
H11A H 0.5010 0.8738 -0.0702 0.071 Uiso 0.41(2) 1 calc PR A 2
C12A C 0.5423(6) 0.8783(8) 0.0195(14) 0.067(3) Uani 0.41(2) 1 d PDU A 2
H12A H 0.5620 0.8918 -0.0116 0.080 Uiso 0.41(2) 1 calc PR A 2
C13A C 0.5505(5) 0.8696(7) 0.0965(13) 0.071(3) Uani 0.41(2) 1 d PDU A 2
H13A H 0.5759 0.8759 0.1191 0.085 Uiso 0.41(2) 1 calc PR A 2
C14A C 0.5214(5) 0.8516(6) 0.1406(11) 0.071(3) Uani 0.41(2) 1 d PDU A 2
H14A H 0.5264 0.8459 0.1953 0.085 Uiso 0.41(2) 1 calc PR A 2
C15A C 0.4849(5) 0.8416(6) 0.1084(9) 0.060(3) Uani 0.41(2) 1 d PDU A 2
H15A H 0.4651 0.8291 0.1408 0.072 Uiso 0.41(2) 1 calc PR A 2
C16 C 0.3952(3) 0.8752(3) 0.0201(5) 0.0488(19) Uani 0.502(4) 1 d PDU A 1
C17 C 0.3661(3) 0.8673(3) 0.0765(5) 0.066(2) Uani 0.502(4) 1 d PDU A 1
H17 H 0.3628 0.8409 0.0967 0.080 Uiso 0.502(4) 1 calc PR A 1
C18 C 0.3419(4) 0.8982(3) 0.1037(7) 0.084(3) Uani 0.502(4) 1 d PDU A 1
H18 H 0.3229 0.8929 0.1446 0.101 Uiso 0.502(4) 1 calc PR A 1
C19 C 0.3447(4) 0.9356(4) 0.0734(9) 0.085(3) Uani 0.502(4) 1 d PDU A 1
H19 H 0.3278 0.9565 0.0925 0.102 Uiso 0.502(4) 1 calc PR A 1
C20 C 0.3722(4) 0.9429(3) 0.0149(8) 0.094(3) Uani 0.502(4) 1 d PDU A 1
H20 H 0.3738 0.9689 -0.0082 0.113 Uiso 0.502(4) 1 calc PR A 1
C21 C 0.3980(4) 0.9129(2) -0.0114(7) 0.076(3) Uani 0.502(4) 1 d PDU A 1
H21 H 0.4175 0.9186 -0.0512 0.091 Uiso 0.502(4) 1 calc PR A 1
C16A C 0.3972(2) 0.8760(2) 0.0342(6) 0.0496(19) Uani 0.498(4) 1 d PDU A 2
C17A C 0.3727(3) 0.9007(3) -0.0103(6) 0.066(2) Uani 0.498(4) 1 d PDU A 2
H17A H 0.3730 0.8993 -0.0670 0.079 Uiso 0.498(4) 1 calc PR A 2
C18A C 0.3477(4) 0.9275(4) 0.0282(8) 0.084(3) Uani 0.498(4) 1 d PDU A 2
H18A H 0.3273 0.9408 -0.0015 0.101 Uiso 0.498(4) 1 calc PR A 2
C19A C 0.3516(4) 0.9355(4) 0.1086(7) 0.073(3) Uani 0.498(4) 1 d PDU A 2
H19A H 0.3358 0.9558 0.1330 0.088 Uiso 0.498(4) 1 calc PR A 2
C20A C 0.3781(3) 0.9140(3) 0.1524(6) 0.069(2) Uani 0.498(4) 1 d PDU A 2
H20A H 0.3813 0.9194 0.2077 0.083 Uiso 0.498(4) 1 calc PR A 2
C21A C 0.4007(3) 0.8841(3) 0.1162(5) 0.0580(19) Uani 0.498(4) 1 d PDU A 2
H21A H 0.4189 0.8687 0.1476 0.070 Uiso 0.498(4) 1 calc PR A 2
P2 P 0.43883(3) 0.74047(3) -0.08215(6) 0.0382(2) Uani 1 1 d DU . .
C22 C 0.49237(19) 0.75361(19) -0.0814(5) 0.0435(15) Uani 0.665(19) 1 d PDU A 1
C23 C 0.5136(2) 0.7621(3) -0.1495(5) 0.0571(19) Uani 0.665(19) 1 d PDU A 1
H23 H 0.5005 0.7619 -0.1999 0.069 Uiso 0.665(19) 1 calc PR A 1
C24 C 0.5543(3) 0.7710(4) -0.1449(6) 0.072(2) Uani 0.665(19) 1 d PDU A 1
H24 H 0.5690 0.7762 -0.1924 0.086 Uiso 0.665(19) 1 calc PR A 1
C25 C 0.5732(3) 0.7722(4) -0.0733(7) 0.076(2) Uani 0.665(19) 1 d PDU A 1
H25 H 0.6007 0.7797 -0.0702 0.091 Uiso 0.665(19) 1 calc PR A 1
C26 C 0.5522(3) 0.7624(4) -0.0049(6) 0.075(2) Uani 0.665(19) 1 d PDU A 1
H26 H 0.5659 0.7616 0.0449 0.090 Uiso 0.665(19) 1 calc PR A 1
C27 C 0.5116(2) 0.7539(3) -0.0081(5) 0.054(2) Uani 0.665(19) 1 d PDU A 1
H27 H 0.4971 0.7482 0.0395 0.065 Uiso 0.665(19) 1 calc PR A 1
C22A C 0.4926(3) 0.7519(3) -0.0753(9) 0.045(3) Uani 0.335(19) 1 d PDU A 2
C23A C 0.5144(5) 0.7745(6) -0.1287(12) 0.064(3) Uani 0.335(19) 1 d PDU A 2
H23A H 0.5015 0.7858 -0.1740 0.077 Uiso 0.335(19) 1 calc PR A 2
C24A C 0.5552(5) 0.7807(6) -0.1165(14) 0.073(4) Uani 0.335(19) 1 d PDU A 2
H24A H 0.5693 0.7970 -0.1536 0.087 Uiso 0.335(19) 1 calc PR A 2
C25A C 0.5760(6) 0.7646(8) -0.0539(14) 0.078(4) Uani 0.335(19) 1 d PDU A 2
H25A H 0.6041 0.7687 -0.0476 0.093 Uiso 0.335(19) 1 calc PR A 2
C26A C 0.5544(4) 0.7427(7) -0.0017(11) 0.067(3) Uani 0.335(19) 1 d PDU A 2
H26A H 0.5678 0.7305 0.0421 0.080 Uiso 0.335(19) 1 calc PR A 2
C27A C 0.5134(4) 0.7373(7) -0.0096(10) 0.056(3) Uani 0.335(19) 1 d PDU A 2
H27A H 0.4992 0.7233 0.0309 0.068 Uiso 0.335(19) 1 calc PR A 2
C28 C 0.4454(2) 0.6860(2) -0.1019(5) 0.0469(17) Uani 0.577(8) 1 d PDU A 1
C29 C 0.4561(3) 0.6614(2) -0.0384(5) 0.076(2) Uani 0.577(8) 1 d PDU A 1
H29 H 0.4576 0.6726 0.0137 0.091 Uiso 0.577(8) 1 calc PR A 1
C30 C 0.4646(4) 0.6212(3) -0.0488(6) 0.087(3) Uani 0.577(8) 1 d PDU A 1
H30 H 0.4741 0.6058 -0.0049 0.104 Uiso 0.577(8) 1 calc PR A 1
C31 C 0.4598(3) 0.6036(3) -0.1202(6) 0.073(2) Uani 0.577(8) 1 d PDU A 1
H31 H 0.4635 0.5755 -0.1266 0.087 Uiso 0.577(8) 1 calc PR A 1
C32 C 0.4495(3) 0.6269(3) -0.1823(6) 0.071(2) Uani 0.577(8) 1 d PDU A 1
H32 H 0.4469 0.6149 -0.2334 0.085 Uiso 0.577(8) 1 calc PR A 1
C33 C 0.4426(3) 0.6676(2) -0.1749(5) 0.061(2) Uani 0.577(8) 1 d PDU A 1
H33 H 0.4358 0.6830 -0.2207 0.074 Uiso 0.577(8) 1 calc PR A 1
C28A C 0.4389(3) 0.6859(3) -0.0844(6) 0.047(2) Uani 0.423(8) 1 d PDU A 2
C29A C 0.4202(4) 0.6635(3) -0.0268(7) 0.077(3) Uani 0.423(8) 1 d PDU A 2
H29A H 0.4055 0.6764 0.0145 0.093 Uiso 0.423(8) 1 calc PR A 2
C30A C 0.4228(6) 0.6220(3) -0.0288(9) 0.104(4) Uani 0.423(8) 1 d PDU A 2
H30A H 0.4103 0.6066 0.0121 0.125 Uiso 0.423(8) 1 calc PR A 2
C31A C 0.4428(5) 0.6031(4) -0.0882(9) 0.090(3) Uani 0.423(8) 1 d PDU A 2
H31A H 0.4447 0.5746 -0.0887 0.108 Uiso 0.423(8) 1 calc PR A 2
C32A C 0.4599(5) 0.6249(4) -0.1462(9) 0.075(3) Uani 0.423(8) 1 d PDU A 2
H32A H 0.4743 0.6116 -0.1874 0.091 Uiso 0.423(8) 1 calc PR A 2
C33A C 0.4571(4) 0.6668(3) -0.1474(8) 0.067(3) Uani 0.423(8) 1 d PDU A 2
H33A H 0.4675 0.6817 -0.1910 0.080 Uiso 0.423(8) 1 calc PR A 2
P3 P 0.34361(3) 0.77372(3) -0.04068(5) 0.0365(2) Uani 1 1 d DU . .
C34 C 0.32856(17) 0.72534(16) -0.0839(4) 0.0361(12) Uani 0.675(7) 1 d PDU A 1
C35 C 0.3394(2) 0.69020(16) -0.0451(4) 0.0540(15) Uani 0.675(7) 1 d PDU A 1
H35 H 0.3542 0.6919 0.0033 0.065 Uiso 0.675(7) 1 calc PR A 1
C36 C 0.3293(2) 0.65252(18) -0.0748(5) 0.0654(18) Uani 0.675(7) 1 d PDU A 1
H36 H 0.3377 0.6290 -0.0475 0.078 Uiso 0.675(7) 1 calc PR A 1
C37 C 0.3075(2) 0.6494(2) -0.1424(4) 0.0557(16) Uani 0.675(7) 1 d PDU A 1
H37 H 0.2998 0.6237 -0.1619 0.067 Uiso 0.675(7) 1 calc PR A 1
C38 C 0.2965(3) 0.6834(2) -0.1826(4) 0.065(2) Uani 0.675(7) 1 d PDU A 1
H38 H 0.2813 0.6811 -0.2305 0.078 Uiso 0.675(7) 1 calc PR A 1
C39 C 0.3072(3) 0.7216(2) -0.1547(4) 0.0574(19) Uani 0.675(7) 1 d PDU A 1
H39 H 0.2999 0.7449 -0.1842 0.069 Uiso 0.675(7) 1 calc PR A 1
C34A C 0.3249(3) 0.7240(3) -0.0643(7) 0.045(2) Uani 0.325(7) 1 d PDU A 2
C35A C 0.3122(4) 0.7000(3) -0.0033(7) 0.058(3) Uani 0.325(7) 1 d PDU A 2
H35A H 0.3132 0.7089 0.0506 0.069 Uiso 0.325(7) 1 calc PR A 2
C36A C 0.2978(5) 0.6625(4) -0.0224(9) 0.077(3) Uani 0.325(7) 1 d PDU A 2
H36A H 0.2880 0.6457 0.0190 0.092 Uiso 0.325(7) 1 calc PR A 2
C37A C 0.2973(6) 0.6490(4) -0.0980(10) 0.076(3) Uani 0.325(7) 1 d PDU A 2
H37A H 0.2882 0.6225 -0.1088 0.091 Uiso 0.325(7) 1 calc PR A 2
C38A C 0.3095(5) 0.6726(5) -0.1587(10) 0.063(3) Uani 0.325(7) 1 d PDU A 2
H38A H 0.3095 0.6627 -0.2118 0.076 Uiso 0.325(7) 1 calc PR A 2
C39A C 0.3221(4) 0.7118(4) -0.1429(8) 0.049(3) Uani 0.325(7) 1 d PDU A 2
H39A H 0.3285 0.7296 -0.1852 0.059 Uiso 0.325(7) 1 calc PR A 2
C40 C 0.2949(2) 0.7898(3) 0.0008(5) 0.0475(19) Uani 0.502(4) 1 d PDU A 1
C41 C 0.2757(3) 0.8244(3) -0.0219(7) 0.088(3) Uani 0.502(4) 1 d PDU A 1
H41 H 0.2868 0.8406 -0.0629 0.106 Uiso 0.502(4) 1 calc PR A 1
C42 C 0.2398(3) 0.8358(4) 0.0151(7) 0.086(3) Uani 0.502(4) 1 d PDU A 1
H42 H 0.2277 0.8605 -0.0003 0.103 Uiso 0.502(4) 1 calc PR A 1
C43 C 0.2217(3) 0.8134(3) 0.0716(7) 0.079(3) Uani 0.502(4) 1 d PDU A 1
H43 H 0.1993 0.8230 0.1010 0.095 Uiso 0.502(4) 1 calc PR A 1
C44 C 0.2374(3) 0.7763(4) 0.0840(8) 0.098(3) Uani 0.502(4) 1 d PDU A 1
H44 H 0.2231 0.7580 0.1170 0.117 Uiso 0.502(4) 1 calc PR A 1
C45 C 0.2736(3) 0.7640(3) 0.0502(7) 0.083(3) Uani 0.502(4) 1 d PDU A 1
H45 H 0.2838 0.7378 0.0610 0.099 Uiso 0.502(4) 1 calc PR A 1
C40A C 0.3015(3) 0.7962(3) 0.0136(5) 0.0533(19) Uani 0.498(4) 1 d PDU A 2
C41A C 0.2619(2) 0.7889(4) -0.0051(7) 0.085(3) Uani 0.498(4) 1 d PDU A 2
H41A H 0.2556 0.7716 -0.0483 0.101 Uiso 0.498(4) 1 calc PR A 2
C42A C 0.2310(3) 0.8068(5) 0.0386(8) 0.097(3) Uani 0.498(4) 1 d PDU A 2
H42A H 0.2039 0.7990 0.0296 0.117 Uiso 0.498(4) 1 calc PR A 2
C43A C 0.2396(3) 0.8349(4) 0.0932(7) 0.086(3) Uani 0.498(4) 1 d PDU A 2
H43A H 0.2187 0.8514 0.1139 0.103 Uiso 0.498(4) 1 calc PR A 2
C44A C 0.2774(3) 0.8401(4) 0.1190(6) 0.074(3) Uani 0.498(4) 1 d PDU A 2
H44A H 0.2829 0.8569 0.1636 0.088 Uiso 0.498(4) 1 calc PR A 2
C45A C 0.3084(2) 0.8205(3) 0.0793(5) 0.057(2) Uani 0.498(4) 1 d PDU A 2
H45A H 0.3352 0.8239 0.0978 0.069 Uiso 0.498(4) 1 calc PR A 2
C7 C 0.42862(13) 0.83781(12) -0.1195(2) 0.0451(8) Uani 1 1 d U A .
H7A H 0.4217 0.8657 -0.1345 0.054 Uiso 1 1 calc R . .
H7B H 0.4564 0.8327 -0.1379 0.054 Uiso 1 1 calc R . .
C8 C 0.41809(11) 0.76103(12) -0.1737(2) 0.0391(7) Uani 1 1 d U A .
H8A H 0.4397 0.7615 -0.2144 0.047 Uiso 1 1 calc R . .
H8B H 0.3970 0.7425 -0.1931 0.047 Uiso 1 1 calc R . .
C9 C 0.35239(11) 0.80626(11) -0.1264(2) 0.0411(7) Uani 1 1 d U A .
H9A H 0.3330 0.7985 -0.1685 0.049 Uiso 1 1 calc R . .
H9B H 0.3457 0.8341 -0.1101 0.049 Uiso 1 1 calc R . .
B1 B 0.39823(12) 0.80718(13) -0.1682(2) 0.0380(8) Uani 1 1 d DU . .
C1 C 0.38958(12) 0.82497(12) -0.2584(2) 0.0458(8) Uani 1 1 d DU A .
C2 C 0.3881(2) 0.80174(16) -0.3254(3) 0.0784(16) Uani 1 1 d DU . .
H2 H 0.3945 0.7740 -0.3208 0.094 Uiso 1 1 calc R A .
C3 C 0.3778(2) 0.81649(19) -0.3997(3) 0.0864(18) Uani 1 1 d DU A .
H3 H 0.3759 0.7985 -0.4436 0.104 Uiso 1 1 calc R . .
C4 C 0.37051(19) 0.85598(17) -0.4111(3) 0.0739(14) Uani 1 1 d DU . .
H4 H 0.3665 0.8664 -0.4633 0.089 Uiso 1 1 calc R A .
C5 C 0.36896(19) 0.88089(16) -0.3453(3) 0.0732(14) Uani 1 1 d DU A .
H5 H 0.3618 0.9084 -0.3509 0.088 Uiso 1 1 calc R . .
C6 C 0.37813(17) 0.86493(15) -0.2699(3) 0.0673(12) Uani 1 1 d DU . .
H6 H 0.3765 0.8821 -0.2246 0.081 Uiso 1 1 calc R A .
C1S C 0.4272(4) 1.0080(3) 0.8867(7) 0.114(4) Uani 0.50 1 d PDU . .
H1S H 0.4405 1.0188 0.9321 0.136 Uiso 0.50 1 calc PR . .
C2S C 0.3914(4) 1.0232(3) 0.8642(7) 0.116(4) Uani 0.50 1 d PDU . .
H2S H 0.3796 1.0445 0.8939 0.140 Uiso 0.50 1 calc PR . .
C3S C 0.3723(4) 1.0083(3) 0.8001(7) 0.111(4) Uani 0.50 1 d PDU . .
H3S H 0.3471 1.0189 0.7840 0.133 Uiso 0.50 1 calc PR . .
C4S C 0.3892(4) 0.9783(4) 0.7592(7) 0.117(4) Uani 0.50 1 d PDU . .
H4S H 0.3758 0.9674 0.7141 0.141 Uiso 0.50 1 calc PR . .
C5S C 0.4251(4) 0.9633(3) 0.7809(7) 0.108(4) Uani 0.50 1 d PDU . .
H5S H 0.4370 0.9423 0.7505 0.130 Uiso 0.50 1 calc PR . .
C6S C 0.4442(4) 0.9779(3) 0.8456(7) 0.108(4) Uani 0.50 1 d PDU . .
H6S H 0.4692 0.9670 0.8618 0.129 Uiso 0.50 1 calc PR . .
C1T C 0.5440(8) 0.7126(7) 0.6208(18) 0.075(6) Uani 0.153(6) 1 d PDU B -1
H1T H 0.5503 0.6848 0.6234 0.090 Uiso 0.153(6) 1 calc PR B -1
C2T C 0.5055(8) 0.7247(8) 0.6183(17) 0.071(6) Uani 0.153(6) 1 d PDU B -1
H2T H 0.4845 0.7054 0.6190 0.085 Uiso 0.153(6) 1 calc PR B -1
C3T C 0.4967(7) 0.7640(8) 0.6149(17) 0.066(5) Uani 0.153(6) 1 d PDU B -1
H3T H 0.4695 0.7725 0.6134 0.079 Uiso 0.153(6) 1 calc PR B -1
C4T C 0.5262(7) 0.7915(7) 0.6136(15) 0.072(5) Uani 0.153(6) 1 d PDU B -1
H4T H 0.5200 0.8193 0.6104 0.086 Uiso 0.153(6) 1 calc PR B -1
C5T C 0.5648(7) 0.7794(7) 0.6168(16) 0.074(5) Uani 0.153(6) 1 d PDU B -1
H5T H 0.5858 0.7987 0.6171 0.089 Uiso 0.153(6) 1 calc PR B -1
C6T C 0.5735(7) 0.7400(7) 0.620(2) 0.080(6) Uani 0.153(6) 1 d PDU B -1
H6T H 0.6008 0.7316 0.6209 0.096 Uiso 0.153(6) 1 calc PR B -1
C1TA C 0.5358(12) 0.7314(11) 0.615(2) 0.068(5) Uani 0.097(6) 1 d PDU B -2
H1TA H 0.5433 0.7047 0.6017 0.082 Uiso 0.097(6) 1 calc PR B -2
C2TA C 0.4973(11) 0.7428(12) 0.6095(19) 0.067(6) Uani 0.097(6) 1 d PDU B -2
H2TA H 0.4775 0.7243 0.5916 0.080 Uiso 0.097(6) 1 calc PR B -2
C3TA C 0.4869(10) 0.7805(13) 0.6290(18) 0.069(6) Uani 0.097(6) 1 d PDU B -2
H3TA H 0.4596 0.7887 0.6249 0.083 Uiso 0.097(6) 1 calc PR B -2
C4TA C 0.5147(12) 0.8067(10) 0.6544(19) 0.073(6) Uani 0.097(6) 1 d PDU B -2
H4TA H 0.5072 0.8333 0.6681 0.088 Uiso 0.097(6) 1 calc PR B -2
C5TA C 0.5534(11) 0.7952(11) 0.660(2) 0.071(6) Uani 0.097(6) 1 d PDU B -2
H5TA H 0.5732 0.8137 0.6781 0.085 Uiso 0.097(6) 1 calc PR B -2
C6TA C 0.5638(10) 0.7575(13) 0.641(2) 0.074(6) Uani 0.097(6) 1 d PDU B -2
H6TA H 0.5911 0.7492 0.6449 0.089 Uiso 0.097(6) 1 calc PR B -2
C1U C 0.5015(9) 1.0245(9) 0.2043(11) 0.109(7) Uani 0.25 1 d PDU C -1
H1U H 0.5025 1.0382 0.2540 0.131 Uiso 0.25 1 calc PR C -1
C2U C 0.5175(7) 1.0416(7) 0.1389(15) 0.096(6) Uani 0.25 1 d PDU C -1
H2U H 0.5300 1.0672 0.1424 0.115 Uiso 0.25 1 calc PR C -1
C3U C 0.5159(8) 1.0222(8) 0.0688(12) 0.085(6) Uani 0.25 1 d PDU C -1
H3U H 0.5272 1.0342 0.0225 0.102 Uiso 0.25 1 calc PR C -1
C4U C 0.4983(8) 0.9859(9) 0.0637(11) 0.083(6) Uani 0.25 1 d PDU C -1
H4U H 0.4973 0.9724 0.0138 0.099 Uiso 0.25 1 calc PR C -1
C5U C 0.4822(7) 0.9688(8) 0.1286(15) 0.098(6) Uani 0.25 1 d PDU C -1
H5U H 0.4696 0.9433 0.1248 0.118 Uiso 0.25 1 calc PR C -1
C6U C 0.4840(8) 0.9880(9) 0.1994(12) 0.104(6) Uani 0.25 1 d PDU C -1
H6U H 0.4729 0.9759 0.2458 0.125 Uiso 0.25 1 calc PR C -1
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'
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'
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_3
Fe1 O1 Fe1 147.7(3) 14_464
O1 Fe1 P1 120.54(9) .
O1 Fe1 P2 116.08(11) .
P1 Fe1 P2 88.96(4) .
O1 Fe1 P3 135.38(16) .
P1 Fe1 P3 92.94(4) .
P2 Fe1 P3 90.99(3) .
C16 P1 C7 104.1(3) .
C16 P1 C10 105.5(4) .
C7 P1 C10 105.5(4) .
C16 P1 C10A 102.6(4) .
C7 P1 C10A 109.3(5) .
C10 P1 C10A 4.1(7) .
C16 P1 C16A 7.4(5) .
C7 P1 C16A 111.0(3) .
C10 P1 C16A 100.6(4) .
C10A P1 C16A 97.5(4) .
C16 P1 Fe1 114.4(3) .
C7 P1 Fe1 111.34(13) .
C10 P1 Fe1 115.0(3) .
C10A P1 Fe1 114.3(4) .
C16A P1 Fe1 112.7(3) .
C11 C10 C15 117.6(8) .
C11 C10 P1 122.4(8) .
C15 C10 P1 120.0(7) .
C10 C11 C12 120.2(9) .
C13 C12 C11 120.5(9) .
C14 C13 C12 120.7(9) .
C13 C14 C15 119.2(8) .
C14 C15 C10 121.8(7) .
C11A C10A C15A 118.1(10) .
C11A C10A P1 123.7(11) .
C15A C10A P1 118.2(10) .
C10A C11A C12A 119.9(12) .
C13A C12A C11A 121.7(13) .
C12A C13A C14A 118.1(13) .
C13A C14A C15A 121.6(12) .
C14A C15A C10A 120.5(10) .
C21 C16 C17 119.2(8) .
C21 C16 P1 122.7(7) .
C17 C16 P1 118.2(7) .
C16 C17 C18 119.7(8) .
C19 C18 C17 121.4(10) .
C18 C19 C20 118.7(10) .
C19 C20 C21 121.2(10) .
C16 C21 C20 119.7(9) .
C17A C16A C21A 117.6(8) .
C17A C16A P1 123.0(7) .
C21A C16A P1 119.3(7) .
C18A C17A C16A 119.4(8) .
C19A C18A C17A 121.6(10) .
C20A C19A C18A 119.3(10) .
C19A C20A C21A 119.8(9) .
C20A C21A C16A 121.3(8) .
C8 P2 C28A 111.1(3) .
C8 P2 C22A 110.3(5) .
C28A P2 C22A 102.0(5) .
C8 P2 C22 106.6(3) .
C28A P2 C22 103.8(4) .
C22A P2 C22 3.7(7) .
C8 P2 C28 105.2(3) .
C28A P2 C28 11.3(5) .
C22A P2 C28 95.6(4) .
C22 P2 C28 96.9(3) .
C8 P2 Fe1 110.48(12) .
C28A P2 Fe1 114.4(4) .
C22A P2 Fe1 108.3(4) .
C22 P2 Fe1 110.1(2) .
C28 P2 Fe1 125.6(2) .
C23 C22 C27 119.8(6) .
C23 C22 P2 123.0(6) .
C27 C22 P2 117.2(6) .
C22 C23 C24 120.1(7) .
C25 C24 C23 120.5(8) .
C24 C25 C26 119.6(8) .
C25 C26 C27 120.7(7) .
C26 C27 C22 119.2(7) .
C23A C22A C27A 116.4(11) .
C23A C22A P2 125.9(11) .
C27A C22A P2 117.7(10) .
C22A C23A C24A 120.0(12) .
C25A C24A C23A 123.5(13) .
C26A C25A C24A 116.0(13) .
C25A C26A C27A 122.3(13) .
C26A C27A C22A 121.6(12) .
C33 C28 C29 116.0(7) .
C33 C28 P2 125.9(6) .
C29 C28 P2 118.0(6) .
C30 C29 C28 121.8(8) .
C31 C30 C29 120.8(9) .
C32 C31 C30 117.9(8) .
C31 C32 C33 122.8(9) .
C28 C33 C32 120.4(8) .
C29A C28A C33A 119.3(9) .
C29A C28A P2 122.0(8) .
C33A C28A P2 118.7(8) .
C28A C29A C30A 119.9(10) .
C31A C30A C29A 120.8(11) .
C32A C31A C30A 119.5(11) .
C31A C32A C33A 121.4(11) .
C28A C33A C32A 118.8(10) .
C34A P3 C9 115.2(4) .
C34A P3 C40A 102.6(4) .
C9 P3 C40A 105.7(3) .
C34A P3 C34 11.0(5) .
C9 P3 C34 104.8(2) .
C40A P3 C34 110.2(3) .
C34A P3 C40 92.5(4) .
C9 P3 C40 105.4(3) .
C40A P3 C40 11.7(4) .
C34 P3 C40 99.4(3) .
C34A P3 Fe1 110.3(3) .
C9 P3 Fe1 107.34(12) .
C40A P3 Fe1 115.9(3) .
C34 P3 Fe1 112.12(19) .
C40 P3 Fe1 125.9(2) .
C35 C34 C39 117.3(5) .
C35 C34 P3 119.0(5) .
C39 C34 P3 123.7(5) .
C34 C35 C36 122.0(6) .
C37 C36 C35 120.0(6) .
C36 C37 C38 119.6(6) .
C37 C38 C39 121.2(6) .
C34 C39 C38 119.8(6) .
C35A C34A C39A 121.4(10) .
C35A C34A P3 118.5(9) .
C39A C34A P3 120.1(9) .
C34A C35A C36A 117.7(11) .
C37A C36A C35A 121.8(12) .
C36A C37A C38A 120.8(12) .
C37A C38A C39A 119.5(12) .
C34A C39A C38A 118.5(11) .
C41 C40 C45 116.7(8) .
C41 C40 P3 123.3(7) .
C45 C40 P3 119.6(6) .
C40 C41 C42 120.3(9) .
C43 C42 C41 122.9(9) .
C42 C43 C44 116.0(9) .
C43 C44 C45 122.6(10) .
C40 C45 C44 120.0(9) .
C41A C40A C45A 116.4(8) .
C41A C40A P3 123.2(7) .
C45A C40A P3 120.4(7) .
C40A C41A C42A 120.8(9) .
C43A C42A C41A 119.8(10) .
C42A C43A C44A 120.7(9) .
C43A C44A C45A 118.7(9) .
C40A C45A C44A 122.1(8) .
B1 C7 P1 116.2(3) .
B1 C8 P2 116.7(2) .
B1 C9 P3 119.0(3) .
C1 B1 C7 109.7(3) .
C1 B1 C8 110.3(3) .
C7 B1 C8 110.6(3) .
C1 B1 C9 103.3(3) .
C7 B1 C9 111.2(3) .
C8 B1 C9 111.4(3) .
C2 C1 C6 114.7(4) .
C2 C1 B1 123.9(4) .
C6 C1 B1 121.0(4) .
C1 C2 C3 123.3(5) .
C4 C3 C2 121.2(5) .
C3 C4 C5 118.6(5) .
C4 C5 C6 118.9(5) .
C1 C6 C5 122.9(5) .
C6S C1S C2S 120.6(8) .
C3S C2S C1S 120.2(8) .
C4S C3S C2S 119.2(8) .
C3S C4S C5S 120.9(8) .
C4S C5S C6S 120.3(8) .
C1S C6S C5S 118.9(8) .
C6T C1T C2T 119.7(9) .
C1T C2T C3T 120.0(9) .
C4T C3T C2T 120.4(9) .
C3T C4T C5T 119.7(9) .
C6T C5T C4T 119.9(9) .
C1T C6T C5T 120.4(9) .
C2TA C1TA C6TA 120.2(9) .
C1TA C2TA C3TA 119.6(9) .
C4TA C3TA C2TA 120.4(9) .
C3TA C4TA C5TA 120.0(9) .
C6TA C5TA C4TA 119.7(9) .
C1TA C6TA C5TA 120.1(9) .
C2U C1U C6U 120.2(9) .
C3U C2U C1U 119.6(8) .
C2U C3U C4U 120.3(9) .
C5U C4U C3U 120.3(9) .
C4U C5U C6U 119.7(8) .
C5U C6U C1U 119.9(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Fe1 1.7525(15) .
O1 Fe1 1.7525(15) 14_464
Fe1 P1 2.3953(11) .
Fe1 P2 2.3969(10) .
Fe1 P3 2.4096(10) .
P1 C16 1.820(8) .
P1 C7 1.824(4) .
P1 C10 1.827(8) .
P1 C10A 1.833(10) .
P1 C16A 1.883(8) .
C10 C11 1.374(9) .
C10 C15 1.398(9) .
C11 C12 1.391(10) .
C12 C13 1.367(10) .
C13 C14 1.353(10) .
C14 C15 1.379(9) .
C10A C11A 1.366(11) .
C10A C15A 1.382(11) .
C11A C12A 1.394(11) .
C12A C13A 1.349(12) .
C13A C14A 1.357(12) .
C14A C15A 1.370(11) .
C16 C21 1.366(10) .
C16 C17 1.377(10) .
C17 C18 1.383(10) .
C18 C19 1.349(11) .
C19 C20 1.363(11) .
C20 C21 1.387(10) .
C16A C17A 1.380(10) .
C16A C21A 1.405(10) .
C17A C18A 1.379(10) .
C18A C19A 1.379(11) .
C19A C20A 1.353(11) .
C20A C21A 1.387(10) .
P2 C8 1.815(4) .
P2 C28A 1.817(9) .
P2 C22A 1.833(10) .
P2 C22 1.835(6) .
P2 C28 1.856(7) .
C22 C23 1.372(8) .
C22 C27 1.386(8) .
C23 C24 1.388(8) .
C24 C25 1.355(10) .
C25 C26 1.380(10) .
C26 C27 1.382(8) .
C22A C23A 1.376(12) .
C22A C27A 1.387(12) .
C23A C24A 1.390(12) .
C24A C25A 1.366(12) .
C25A C26A 1.348(12) .
C26A C27A 1.383(12) .
C28 C33 1.371(9) .
C28 C29 1.388(9) .
C29 C30 1.378(9) .
C30 C31 1.342(10) .
C31 C32 1.342(10) .
C32 C33 1.381(9) .
C28A C29A 1.369(11) .
C28A C33A 1.373(10) .
C29A C30A 1.383(11) .
C30A C31A 1.353(12) .
C31A C32A 1.340(12) .
C32A C33A 1.397(11) .
P3 C34A 1.811(10) .
P3 C9 1.823(4) .
P3 C40A 1.832(8) .
P3 C34 1.835(6) .
P3 C40 1.844(7) .
C34 C35 1.386(8) .
C34 C39 1.389(8) .
C35 C36 1.391(8) .
C36 C37 1.347(9) .
C37 C38 1.367(9) .
C38 C39 1.400(8) .
C34A C35A 1.365(11) .
C34A C39A 1.381(11) .
C35A C36A 1.374(11) .
C36A C37A 1.345(12) .
C37A C38A 1.346(12) .
C38A C39A 1.394(12) .
C40 C41 1.370(10) .
C40 C45 1.386(10) .
C41 C42 1.398(10) .
C42 C43 1.348(11) .
C43 C44 1.357(11) .
C44 C45 1.394(9) .
C40A C41A 1.373(10) .
C40A C45A 1.385(10) .
C41A C42A 1.397(10) .
C42A C43A 1.341(11) .
C43A C44A 1.343(11) .
C44A C45A 1.389(9) .
C7 B1 1.651(5) .
C8 B1 1.675(6) .
C9 B1 1.678(6) .
B1 C1 1.649(5) .
C1 C2 1.364(6) .
C1 C6 1.397(6) .
C2 C3 1.381(7) .
C3 C4 1.350(8) .
C4 C5 1.381(7) .
C5 C6 1.404(6) .
C1S C6S 1.343(8) .
C1S C2S 1.347(8) .
C2S C3S 1.343(8) .
C3S C4S 1.336(8) .
C4S C5S 1.342(8) .
C5S C6S 1.346(8) .
C1T C6T 1.341(8) .
C1T C2T 1.343(8) .
C2T C3T 1.344(8) .
C3T C4T 1.341(8) .
C4T C5T 1.344(8) .
C5T C6T 1.344(8) .
C1TA C2TA 1.341(8) .
C1TA C6TA 1.342(8) .
C2TA C3TA 1.343(8) .
C3TA C4TA 1.340(8) .
C4TA C5TA 1.346(8) .
C5TA C6TA 1.343(8) .
C1U C2U 1.344(8) .
C1U C6U 1.350(8) .
C2U C3U 1.342(8) .
C3U C4U 1.344(8) .
C4U C5U 1.340(8) .
C5U C6U 1.348(8) .
