#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:53:03 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711345.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_7711345
loop_
_publ_author_name
'Narro, Ana L.'
'Arman, Hadi D.'
'Tonzetich, Zachary J.'
_publ_section_title
;
 Insertion chemistry of iron(ii) boryl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02879D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H72 B Fe N O2 P2'
_chemical_formula_sum            'C52 H72 B Fe N O2 P2'
_chemical_formula_weight         871.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                106.5400(10)
_cell_angle_beta                 91.6510(10)
_cell_angle_gamma                95.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   10.58760(10)
_cell_length_b                   10.63030(10)
_cell_length_c                   10.87050(10)
_cell_measurement_reflns_used    18521
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      76.3020
_cell_measurement_theta_min      4.1950
_cell_volume                     1165.13(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  69.00   0.50    0.05    --   46.87 -74.00  -0.00  188
  2  ω     34.00  96.00   0.50    0.05    --   46.87-125.00 -30.00  124
  3  ω     34.00  93.00   0.50    0.18    --  106.69 -74.00  -0.00  118
  4  ω     34.00 106.00   0.50    0.18    --  106.69 -97.00 -93.14  144
  5  ω     34.00 111.00   0.50    0.18    --  106.69-125.00 -90.00  154
  6  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 -30.00  142
  7  ω     34.00 111.00   0.50    0.18    --  106.69-125.00  90.00  154
  8  ω     34.00 111.00   0.50    0.18    --  106.69-125.00 150.00  154
  9  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 150.00   74
 10  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 150.00  142
 11  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00  60.00   74
 12  ω     34.00 109.00   0.50    0.18    --  106.69-118.00  63.92  150
 13  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 -90.00   74
 14  ω     34.00  71.00   0.50    0.18    --  106.69 -61.00 -60.00   74
 15  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00-120.00  142
 16  ω     32.00 120.00   0.50    0.05    --   46.87  52.00  68.21  176
 17  ω     84.00 178.00   0.50    0.18    --  106.69  74.00 127.00  188
 18  ω     95.00 178.00   0.50    0.18    --  106.69 125.00 120.00  166
 19  ω     95.00 178.00   0.50    0.18    --  106.69 125.00 150.00  166
 20  ω    101.00 178.00   0.50    0.18    --  106.69  77.00-120.00  154
 21  ω     91.00 178.00   0.50    0.18    --  106.69  61.00-150.00  174
 22  ω     34.00 105.00   0.50    0.18    --  106.69 -94.00 120.00  142
 23  ω     32.00  80.00   0.50    0.05    --   46.87  51.00 -32.09   96
 24  ω     31.00 120.00   0.50    0.05    --   46.87  55.00-112.52  178
 25  ω     25.00 120.00   0.50    0.05    --   46.87  74.00 127.00  190
 26  ω    -30.00  29.00   0.50    0.05    --  -46.87  19.00 120.00  118
 27  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00  90.00   70
 28  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 120.00   70
 29  ω    -69.00  26.00   0.50    0.05    --  -46.87  74.00 127.00  190
 30  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -30.00   70
 31  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -90.00   70
 32  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00-150.00   70
 33  ω    -51.00 -16.00   0.50    0.18    --  -88.50  45.00 -60.00   70
 34  ω    -93.00 -15.00   0.50    0.18    --  -88.50  74.00 127.00  156
 35  ω   -120.00 -24.00   0.50    0.05    --  -46.87 -74.00  -0.00  192
 36  ω   -120.00 -88.00   0.50    0.05    --  -46.87-125.00 -30.00   64
 37  ω   -160.00 -66.00   0.50    0.18    --  -88.50 -74.00  -0.00  188
 38  ω   -160.00 -91.00   0.50    0.18    --  -88.50 -61.00 150.00  138
 39  ω   -160.00-100.00   0.50    0.18    --  -88.50 -94.00 150.00  120
 40  ω   -160.00-101.00   0.50    0.18    --  -88.50 -77.00  60.00  118
 41  ω   -160.00-101.00   0.50    0.18    --  -88.50 -77.00 120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0531062000
_diffrn_orient_matrix_UB_12      0.0449507000
_diffrn_orient_matrix_UB_13      0.1341188000
_diffrn_orient_matrix_UB_21      -0.1079884000
_diffrn_orient_matrix_UB_22      -0.1143343000
_diffrn_orient_matrix_UB_23      -0.0413276000
_diffrn_orient_matrix_UB_31      0.0834950000
_diffrn_orient_matrix_UB_32      -0.0896998000
_diffrn_orient_matrix_UB_33      0.0473010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22425
_diffrn_reflns_point_group_measured_fraction_full 0.806
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.568
_diffrn_reflns_theta_min         4.203
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0335
_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)+(0.0573P)²+0.2321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.537
_reflns_number_gt                7228
_reflns_number_total             7375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02879d2.cif
_cod_data_source_block           hpd433
_cod_database_code               7711345
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O P B'
_chemical_oxdiff_usercomment     'Ana borane sample'
_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.
;
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.520
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C19(H19), C12(H12), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B), C18(H18A,H18B), C26(H26A,
 H26B), C24(H24A,H24B), C28(H28A,H28B), C20(H20A,H20B), C11(H11A,H11B),
 C21(H21A,H21B), C13(H13A,H13B), C27(H27A,H27B), C23(H23A,H23B), C7(H7A,H7B),
 C14(H14A,H14B), C10(H10A,H10B), C29(H29A,H29B), C5(H5A,H5B), C30(H30A,H30B),
 C22(H22A,H22B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C43(H43), C42(H42), C44(H44), C46(H46), C45(H45), C40(H40), C2(H2), C38(H38),
 C3(H3), C36(H36), C37(H37), C39(H39)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C49(H49A,H49B,
 H49C)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
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
Fe2 Fe 0.57795(3) 0.42864(3) 0.37525(3) 0.01252(11) Uani 1 1 d . . . . .
P1 P 0.59249(7) 0.27978(6) 0.48837(6) 0.01383(15) Uani 1 1 d . . . . .
P2 P 0.62219(7) 0.55017(7) 0.23593(6) 0.01473(15) Uani 1 1 d . . . . .
O1 O 0.3605(2) 0.3497(2) 0.3087(2) 0.0176(4) Uani 1 1 d . . . . .
O2 O 0.1627(2) 0.4084(2) 0.3620(2) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.6463(2) 0.2926(2) 0.2429(2) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.6057(3) 0.8887(3) 0.7460(3) 0.0206(6) Uani 1 1 d . . . . .
H43 H 0.576414 0.972754 0.779272 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3347(3) 0.3211(3) 0.7764(3) 0.0216(6) Uani 1 1 d . . . . .
H16A H 0.265095 0.347761 0.729835 0.026 Uiso 1 1 calc R U . . .
H16B H 0.341948 0.378674 0.866158 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6547(3) 0.1640(3) 0.2448(3) 0.0161(5) Uani 1 1 d . . . . .
C42 C 0.5296(3) 0.7898(3) 0.6550(3) 0.0175(6) Uani 1 1 d . . . . .
H42 H 0.449411 0.807326 0.626092 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4594(3) 0.3393(3) 0.7129(3) 0.0177(6) Uani 1 1 d . . . . .
H17A H 0.530601 0.321705 0.764411 0.021 Uiso 1 1 calc R U . . .
H17B H 0.475432 0.431523 0.709490 0.021 Uiso 1 1 calc R U . . .
C44 C 0.7237(3) 0.8667(3) 0.7890(3) 0.0216(6) Uani 1 1 d . . . . .
H44 H 0.774373 0.934551 0.852348 0.026 Uiso 1 1 calc R U . . .
C35 C 0.1468(3) 0.7230(3) 0.8001(3) 0.0200(6) Uani 1 1 d . . . . .
C34 C 0.2215(3) 0.6604(3) 0.6959(3) 0.0203(6) Uani 1 1 d . . . . .
C6 C 0.7334(3) 0.3038(3) 0.6012(3) 0.0166(5) Uani 1 1 d . . . . .
H6 H 0.726826 0.387139 0.671216 0.020 Uiso 1 1 calc R U . . .
C31 C 0.4923(3) 0.5554(3) 0.5081(3) 0.0147(6) Uani 1 1 d . . . . .
C19 C 0.7711(3) 0.6657(3) 0.2771(3) 0.0184(6) Uani 1 1 d . . . . .
H19 H 0.801611 0.679068 0.195032 0.022 Uiso 1 1 calc R U . . .
C46 C 0.6908(3) 0.6453(3) 0.6470(3) 0.0188(6) Uani 1 1 d . . . . .
H46 H 0.721794 0.562463 0.611818 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7674(3) 0.7442(3) 0.7385(3) 0.0228(6) Uani 1 1 d . . . . .
H45 H 0.848609 0.728079 0.766102 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3025(3) 0.1770(3) 0.7754(3) 0.0239(6) Uani 1 1 d . . . . .
H15A H 0.368172 0.152907 0.828679 0.029 Uiso 1 1 calc R U . . .
H15B H 0.219732 0.167242 0.813730 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6666(3) 0.4251(3) 0.0902(3) 0.0202(6) Uani 1 1 d . . . . .
H18A H 0.601360 0.411522 0.019143 0.024 Uiso 1 1 calc R U . . .
H18B H 0.749085 0.456246 0.062227 0.024 Uiso 1 1 calc R U . . .
C26 C 0.4308(3) 0.7259(3) 0.2634(3) 0.0201(6) Uani 1 1 d . . . . .
H26A H 0.393335 0.680794 0.324016 0.024 Uiso 1 1 calc R U . . .
H26B H 0.490163 0.802460 0.313401 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6764(3) 0.2982(3) 0.1218(3) 0.0164(6) Uani 1 1 d . . . . .
C33 C 0.2875(3) 0.6100(3) 0.6114(3) 0.0170(6) Uani 1 1 d . . . . .
C24 C 0.7584(3) 0.8022(3) 0.3690(3) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.725940 0.792510 0.450704 0.027 Uiso 1 1 calc R U . . .
H24B H 0.696654 0.846420 0.330531 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4526(3) 0.2442(3) 0.5757(3) 0.0156(5) Uani 1 1 d . . . . .
H12 H 0.378237 0.265771 0.529722 0.019 Uiso 1 1 calc R U . . .
C28 C 0.3764(3) 0.8356(3) 0.0932(3) 0.0237(6) Uani 1 1 d . . . . .
H28A H 0.433686 0.916887 0.135145 0.028 Uiso 1 1 calc R U . . .
H28B H 0.304604 0.860466 0.048027 0.028 Uiso 1 1 calc R U . . .
C20 C 0.8728(3) 0.5997(3) 0.3321(3) 0.0231(6) Uani 1 1 d . . . . .
H20A H 0.843464 0.582080 0.411813 0.028 Uiso 1 1 calc R U . . .
H20B H 0.883451 0.513857 0.269407 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7482(3) 0.1954(3) 0.6666(3) 0.0203(6) Uani 1 1 d . . . . .
H11A H 0.672039 0.183858 0.714671 0.024 Uiso 1 1 calc R U . . .
H11B H 0.755259 0.110763 0.600498 0.024 Uiso 1 1 calc R U . . .
C40 C 0.1183(3) 0.8525(3) 0.8181(3) 0.0232(6) Uani 1 1 d . . . . .
H40 H 0.147430 0.899692 0.760214 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0013(3) 0.6846(3) 0.3619(4) 0.0281(7) Uani 1 1 d . . . . .
H21A H 1.061664 0.640895 0.402666 0.034 Uiso 1 1 calc R U . . .
H21B H 1.036173 0.693464 0.280871 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5042(3) 0.6300(3) 0.1649(3) 0.0176(6) Uani 1 1 d . . . . .
H25 H 0.438709 0.556546 0.117566 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6901(3) 0.0906(3) 0.1278(3) 0.0206(6) Uani 1 1 d . . . . .
H2 H 0.703011 -0.000145 0.104113 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4202(3) 0.0996(3) 0.5745(3) 0.0191(6) Uani 1 1 d . . . . .
H13A H 0.411898 0.041920 0.484744 0.023 Uiso 1 1 calc R U . . .
H13B H 0.489752 0.072322 0.620603 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3253(3) 0.7742(3) 0.1955(3) 0.0231(6) Uani 1 1 d . . . . .
H27A H 0.260565 0.698939 0.154679 0.028 Uiso 1 1 calc R U . . .
H27B H 0.283530 0.840476 0.259876 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5700(3) 0.6641(3) 0.6055(3) 0.0154(5) Uani 1 1 d . . . . .
C38 C 0.0030(3) 0.8451(4) 1.0043(3) 0.0292(8) Uani 1 1 d . . . . .
H38 H -0.045645 0.886640 1.073367 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7039(3) 0.1771(3) 0.0487(3) 0.0208(6) Uani 1 1 d . . . . .
H3 H 0.727510 0.154987 -0.037841 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3608(3) 0.5395(3) 0.5102(3) 0.0149(5) Uani 1 1 d . . . . .
C23 C 0.8873(3) 0.8872(3) 0.3963(4) 0.0278(7) Uani 1 1 d . . . . .
H23A H 0.916273 0.902704 0.315503 0.033 Uiso 1 1 calc R U . . .
H23B H 0.877569 0.974041 0.457761 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2696(3) 0.2473(3) 0.2222(3) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.8537(3) 0.3279(3) 0.5312(3) 0.0197(6) Uani 1 1 d . . . . .
H7A H 0.865437 0.246631 0.462309 0.024 Uiso 1 1 calc R U . . .
H7B H 0.843623 0.399112 0.490772 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1019(3) 0.6558(3) 0.8861(3) 0.0236(6) Uani 1 1 d . . . . .
H36 H 0.120633 0.567900 0.875824 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0229(3) 0.2311(4) 0.2190(3) 0.0287(7) Uani 1 1 d . . . . .
H52A H 0.021225 0.185941 0.286099 0.043 Uiso 1 1 calc R U . . .
H52B H 0.013698 0.165377 0.134289 0.043 Uiso 1 1 calc R U . . .
H52C H -0.047217 0.286135 0.228266 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2959(3) 0.0840(3) 0.6393(3) 0.0233(6) Uani 1 1 d . . . . .
H14A H 0.225144 0.102899 0.588092 0.028 Uiso 1 1 calc R U . . .
H14B H 0.278333 -0.008337 0.642078 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0298(3) 0.7166(4) 0.9870(3) 0.0301(8) Uani 1 1 d . . . . .
H37 H -0.001203 0.669516 1.044180 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0480(3) 0.9127(3) 0.9198(3) 0.0270(7) Uani 1 1 d . . . . .
H39 H 0.030497 1.001147 0.931608 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8668(3) 0.2315(4) 0.7591(3) 0.0266(7) Uani 1 1 d . . . . .
H10A H 0.854662 0.309997 0.831103 0.032 Uiso 1 1 calc R U . . .
H10B H 0.877819 0.157543 0.795469 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4491(3) 0.7393(3) -0.0048(3) 0.0254(7) Uani 1 1 d . . . . .
H29A H 0.389589 0.662322 -0.053524 0.031 Uiso 1 1 calc R U . . .
H29B H 0.485341 0.783653 -0.066560 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6165(3) 0.1263(3) 0.3621(3) 0.0190(6) Uani 1 1 d . . . . .
H5A H 0.683768 0.081346 0.391792 0.023 Uiso 1 1 calc R U . . .
H5B H 0.536899 0.065275 0.342584 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5560(3) 0.6922(3) 0.0623(3) 0.0223(6) Uani 1 1 d . . . . .
H30A H 0.620254 0.767885 0.103318 0.027 Uiso 1 1 calc R U . . .
H30B H 0.598133 0.626304 -0.002138 0.027 Uiso 1 1 calc R U . . .
C22 C 0.9874(3) 0.8215(4) 0.4518(4) 0.0305(7) Uani 1 1 d . . . . .
H22A H 0.962591 0.813461 0.536619 0.037 Uiso 1 1 calc R U . . .
H22B H 1.070092 0.877118 0.464611 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1481(3) 0.3171(3) 0.2319(3) 0.0247(7) Uani 1 1 d . . . . .
C8 C 0.9705(3) 0.3667(4) 0.6249(4) 0.0292(7) Uani 1 1 d . . . . .
H8A H 0.961871 0.451799 0.689598 0.035 Uiso 1 1 calc R U . . .
H8B H 1.047224 0.378552 0.577571 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9863(3) 0.2608(4) 0.6929(4) 0.0324(8) Uani 1 1 d . . . . .
H9A H 1.005569 0.178736 0.629205 0.039 Uiso 1 1 calc R U . . .
H9B H 1.058984 0.291118 0.757471 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2902(3) 0.4325(3) 0.3954(3) 0.0160(6) Uani 1 1 d . . . . .
C51 C 0.1428(4) 0.3988(4) 0.1359(3) 0.0302(7) Uani 1 1 d . . . . .
H51A H 0.074887 0.456381 0.156825 0.045 Uiso 1 1 calc R U . . .
H51B H 0.125874 0.339268 0.048531 0.045 Uiso 1 1 calc R U . . .
H51C H 0.224439 0.452848 0.141171 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2541(4) 0.1306(3) 0.2811(3) 0.0290(7) Uani 1 1 d . . . . .
H50A H 0.337823 0.103833 0.295704 0.044 Uiso 1 1 calc R U . . .
H50B H 0.200913 0.056145 0.221758 0.044 Uiso 1 1 calc R U . . .
H50C H 0.213596 0.158051 0.362983 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3254(3) 0.2024(4) 0.0945(3) 0.0290(7) Uani 1 1 d . . . . .
H49A H 0.348767 0.278712 0.062991 0.043 Uiso 1 1 calc R U . . .
H49B H 0.262775 0.139824 0.033289 0.043 Uiso 1 1 calc R U . . .
H49C H 0.401345 0.159061 0.103258 0.043 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 5 0.1079
-1 -3 -5 0.0487
-4 4 -5 0.0598
1 3 5 0.0693
-1 -6 5 0.0701
-6 -2 3 0.0789
-3 6 -4 0.0444
6 2 -3 0.0489
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
_geom_angle_publ_flag
P1 Fe2 P2 161.26(3) . . ?
P1 Fe2 O1 92.18(6) . . ?
P2 Fe2 O1 99.75(6) . . ?
N1 Fe2 P1 82.14(7) . . ?
N1 Fe2 P2 82.48(7) . . ?
N1 Fe2 O1 94.95(9) . . ?
N1 Fe2 C31 174.25(12) . . ?
C31 Fe2 P1 95.75(8) . . ?
C31 Fe2 P2 100.53(8) . . ?
C31 Fe2 O1 79.75(10) . . ?
C6 P1 Fe2 117.74(9) . . ?
C6 P1 C5 102.93(14) . . ?
C12 P1 Fe2 117.19(10) . . ?
C12 P1 C6 106.56(13) . . ?
C12 P1 C5 108.04(13) . . ?
C5 P1 Fe2 102.98(10) . . ?
C19 P2 Fe2 115.34(10) . . ?
C19 P2 C18 101.01(14) . . ?
C18 P2 Fe2 102.99(10) . . ?
C25 P2 Fe2 124.82(10) . . ?
C25 P2 C19 107.65(13) . . ?
C25 P2 C18 100.91(14) . . ?
C47 O1 Fe2 147.33(19) . . ?
B1 O1 Fe2 105.53(17) . . ?
B1 O1 C47 106.9(2) . . ?
B1 O2 C48 106.8(2) . . ?
C1 N1 Fe2 125.86(19) . . ?
C4 N1 Fe2 126.7(2) . . ?
C4 N1 C1 106.7(2) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C17 C16 C15 111.0(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
N1 C1 C5 118.3(2) . . ?
C2 C1 N1 109.7(3) . . ?
C2 C1 C5 131.7(3) . . ?
C43 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C12 110.1(2) . . ?
H17A C17 H17B 108.2 . . ?
C12 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C40 C35 C34 120.9(3) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 C40 118.5(3) . . ?
C33 C34 C35 177.8(3) . . ?
P1 C6 H6 106.7 . . ?
C11 C6 P1 117.0(2) . . ?
C11 C6 H6 106.7 . . ?
C11 C6 C7 110.3(2) . . ?
C7 C6 P1 108.8(2) . . ?
C7 C6 H6 106.7 . . ?
C41 C31 Fe2 119.4(2) . . ?
C32 C31 Fe2 119.5(2) . . ?
C32 C31 C41 121.0(3) . . ?
P2 C19 H19 107.3 . . ?
C24 C19 P2 115.6(2) . . ?
C24 C19 H19 107.3 . . ?
C24 C19 C20 110.0(2) . . ?
C20 C19 P2 108.8(2) . . ?
C20 C19 H19 107.3 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C41 122.2(3) . . ?
C41 C46 H46 118.9 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 C16 111.3(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
P2 C18 H18A 109.9 . . ?
P2 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C4 C18 P2 108.7(2) . . ?
C4 C18 H18A 109.9 . . ?
C4 C18 H18B 109.9 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 C25 110.6(3) . . ?
N1 C4 C18 118.0(3) . . ?
C3 C4 N1 110.1(3) . . ?
C3 C4 C18 131.8(3) . . ?
C34 C33 C32 175.3(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 C23 110.6(3) . . ?
H24A C24 H24B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
P1 C12 H12 105.5 . . ?
C17 C12 P1 111.10(19) . . ?
C17 C12 H12 105.5 . . ?
C13 C12 P1 116.4(2) . . ?
C13 C12 C17 111.8(2) . . ?
C13 C12 H12 105.5 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.3(3) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C19 112.6(3) . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C10 C11 C6 110.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P2 C25 H25 105.1 . . ?
C26 C25 P2 114.7(2) . . ?
C26 C25 H25 105.1 . . ?
C30 C25 P2 114.1(2) . . ?
C30 C25 C26 111.6(2) . . ?
C30 C25 H25 105.1 . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 110.1(2) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 C26 111.9(3) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C42 C41 C31 122.6(3) . . ?
C46 C41 C42 117.4(3) . . ?
C46 C41 C31 119.9(3) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(3) . . ?
C39 C38 H38 120.4 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C31 C32 C33 125.6(3) . . ?
C31 C32 B1 115.9(2) . . ?
C33 C32 B1 118.5(3) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C22 C23 C24 111.7(3) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
O1 C47 C48 101.8(2) . . ?
O1 C47 C50 106.7(3) . . ?
O1 C47 C49 108.5(3) . . ?
C48 C47 C50 111.2(3) . . ?
C49 C47 C48 118.9(3) . . ?
C49 C47 C50 108.9(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 C11 112.1(3) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 110.9(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
P1 C5 H5A 110.2 . . ?
P1 C5 H5B 110.2 . . ?
C1 C5 P1 107.7(2) . . ?
C1 C5 H5A 110.2 . . ?
C1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 C25 111.0(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 C21 110.8(3) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O2 C48 C47 103.0(2) . . ?
O2 C48 C52 108.2(3) . . ?
O2 C48 C51 108.2(3) . . ?
C47 C48 C51 111.7(3) . . ?
C52 C48 C47 116.8(3) . . ?
C52 C48 C51 108.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C10 C9 C8 111.5(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O1 B1 C32 118.8(3) . . ?
O2 B1 O1 112.5(2) . . ?
O2 B1 C32 128.7(3) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 P1 2.2770(7) . ?
Fe2 P2 2.2843(7) . ?
Fe2 O1 2.389(2) . ?
Fe2 N1 1.940(2) . ?
Fe2 C31 1.982(3) . ?
P1 C6 1.853(3) . ?
P1 C12 1.847(3) . ?
P1 C5 1.854(3) . ?
P2 C19 1.860(3) . ?
P2 C18 1.862(3) . ?
P2 C25 1.845(3) . ?
O1 C47 1.468(3) . ?
O1 B1 1.383(4) . ?
O2 C48 1.463(4) . ?
O2 B1 1.367(4) . ?
N1 C1 1.385(4) . ?
N1 C4 1.380(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(4) . ?
C43 C44 1.386(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 C15 1.533(4) . ?
C1 C2 1.374(4) . ?
C1 C5 1.496(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.406(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C12 1.540(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(4) . ?
C35 C34 1.442(4) . ?
C35 C40 1.399(5) . ?
C35 C36 1.396(4) . ?
C34 C33 1.204(5) . ?
C6 H6 1.0000 . ?
C6 C11 1.535(4) . ?
C6 C7 1.539(4) . ?
C31 C41 1.484(4) . ?
C31 C32 1.388(4) . ?
C19 H19 1.0000 . ?
C19 C24 1.531(4) . ?
C19 C20 1.536(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(4) . ?
C46 C41 1.395(4) . ?
C45 H45 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.524(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C4 1.496(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.540(4) . ?
C26 C27 1.528(4) . ?
C4 C3 1.371(4) . ?
C33 C32 1.438(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.533(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.538(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.528(4) . ?
C28 C29 1.535(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.529(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.532(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(5) . ?
C25 H25 1.0000 . ?
C25 C30 1.538(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.384(6) . ?
C38 C39 1.385(5) . ?
C3 H3 0.9500 . ?
C32 B1 1.543(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.524(5) . ?
C47 C48 1.538(5) . ?
C47 C50 1.547(5) . ?
C47 C49 1.494(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C48 1.514(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C37 H37 0.9500 . ?
C39 H39 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.523(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C48 C51 1.540(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 P1 C6 C11 -174.19(18) . . . . ?
Fe2 P1 C6 C7 -48.4(2) . . . . ?
Fe2 P1 C12 C17 -89.5(2) . . . . ?
Fe2 P1 C12 C13 140.96(19) . . . . ?
Fe2 P1 C5 C1 16.1(2) . . . . ?
Fe2 P2 C19 C24 -86.8(2) . . . . ?
Fe2 P2 C19 C20 37.5(2) . . . . ?
Fe2 P2 C18 C4 -8.2(2) . . . . ?
Fe2 P2 C25 C26 56.3(2) . . . . ?
Fe2 P2 C25 C30 -173.29(17) . . . . ?
Fe2 O1 C47 C48 -162.2(3) . . . . ?
Fe2 O1 C47 C50 81.2(4) . . . . ?
Fe2 O1 C47 C49 -36.0(5) . . . . ?
Fe2 O1 B1 O2 173.5(2) . . . . ?
Fe2 O1 B1 C32 -4.3(3) . . . . ?
Fe2 N1 C1 C2 171.1(2) . . . . ?
Fe2 N1 C1 C5 -4.3(4) . . . . ?
Fe2 N1 C4 C18 5.5(4) . . . . ?
Fe2 N1 C4 C3 -170.9(2) . . . . ?
Fe2 C31 C41 C42 145.3(2) . . . . ?
Fe2 C31 C41 C46 -31.8(3) . . . . ?
Fe2 C31 C32 C33 169.6(2) . . . . ?
Fe2 C31 C32 B1 -7.8(3) . . . . ?
P1 C6 C11 C10 -178.5(2) . . . . ?
P1 C6 C7 C8 172.3(2) . . . . ?
P1 C12 C13 C14 -174.6(2) . . . . ?
P2 C19 C24 C23 179.4(2) . . . . ?
P2 C19 C20 C21 176.8(2) . . . . ?
P2 C18 C4 N1 3.3(3) . . . . ?
P2 C18 C4 C3 178.8(3) . . . . ?
P2 C25 C30 C29 172.2(2) . . . . ?
O1 C47 C48 O2 -29.4(3) . . . . ?
O1 C47 C48 C52 -147.7(3) . . . . ?
O1 C47 C48 C51 86.5(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C1 C5 P1 -9.7(3) . . . . ?
N1 C4 C3 C2 0.1(4) . . . . ?
C43 C42 C41 C31 -179.9(3) . . . . ?
C43 C42 C41 C46 -2.7(4) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C16 C17 C12 P1 172.0(2) . . . . ?
C16 C17 C12 C13 -56.0(3) . . . . ?
C16 C15 C14 C13 56.9(4) . . . . ?
C1 N1 C4 C18 176.2(2) . . . . ?
C1 N1 C4 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C42 C43 C44 C45 1.1(5) . . . . ?
C17 C16 C15 C14 -56.7(4) . . . . ?
C17 C12 C13 C14 56.1(3) . . . . ?
C44 C43 C42 C41 0.8(5) . . . . ?
C35 C40 C39 C38 -0.9(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C34 C35 C40 C39 -179.0(3) . . . . ?
C34 C35 C36 C37 179.9(3) . . . . ?
C6 P1 C12 C17 44.9(2) . . . . ?
C6 P1 C12 C13 -84.7(2) . . . . ?
C6 P1 C5 C1 -106.8(2) . . . . ?
C6 C11 C10 C9 -54.9(4) . . . . ?
C6 C7 C8 C9 57.1(4) . . . . ?
C31 C32 B1 O1 8.1(4) . . . . ?
C31 C32 B1 O2 -169.3(3) . . . . ?
C19 P2 C18 C4 111.3(2) . . . . ?
C19 P2 C25 C26 -83.9(2) . . . . ?
C19 P2 C25 C30 46.5(3) . . . . ?
C19 C24 C23 C22 -57.4(4) . . . . ?
C19 C20 C21 C22 55.2(4) . . . . ?
C45 C46 C41 C42 2.9(4) . . . . ?
C45 C46 C41 C31 -179.8(3) . . . . ?
C15 C16 C17 C12 55.7(3) . . . . ?
C18 P2 C19 C24 163.0(2) . . . . ?
C18 P2 C19 C20 -72.7(2) . . . . ?
C18 P2 C25 C26 170.7(2) . . . . ?
C18 P2 C25 C30 -58.9(2) . . . . ?
C18 C4 C3 C2 -175.7(3) . . . . ?
C26 C25 C30 C29 -55.8(3) . . . . ?
C4 N1 C1 C2 0.3(3) . . . . ?
C4 N1 C1 C5 -175.1(2) . . . . ?
C33 C32 B1 O1 -169.5(3) . . . . ?
C33 C32 B1 O2 13.1(4) . . . . ?
C24 C19 C20 C21 -55.6(4) . . . . ?
C24 C23 C22 C21 56.7(4) . . . . ?
C12 P1 C6 C11 51.8(2) . . . . ?
C12 P1 C6 C7 177.5(2) . . . . ?
C12 P1 C5 C1 140.7(2) . . . . ?
C12 C13 C14 C15 -56.1(3) . . . . ?
C28 C29 C30 C25 55.8(4) . . . . ?
C20 C19 C24 C23 55.7(3) . . . . ?
C20 C21 C22 C23 -54.8(4) . . . . ?
C11 C6 C7 C8 -58.1(3) . . . . ?
C11 C10 C9 C8 54.1(4) . . . . ?
C40 C35 C36 C37 0.4(4) . . . . ?
C25 P2 C19 C24 57.7(3) . . . . ?
C25 P2 C19 C20 -178.0(2) . . . . ?
C25 P2 C18 C4 -138.1(2) . . . . ?
C25 C26 C27 C28 -54.9(3) . . . . ?
C2 C1 C5 P1 176.0(3) . . . . ?
C27 C26 C25 P2 -173.4(2) . . . . ?
C27 C26 C25 C30 55.0(3) . . . . ?
C27 C28 C29 C30 -55.7(4) . . . . ?
C41 C31 C32 C33 -9.1(4) . . . . ?
C41 C31 C32 B1 173.5(2) . . . . ?
C41 C46 C45 C44 -1.1(5) . . . . ?
C32 C31 C41 C42 -36.0(4) . . . . ?
C32 C31 C41 C46 146.9(3) . . . . ?
C47 O1 B1 O2 -10.2(3) . . . . ?
C47 O1 B1 C32 172.0(3) . . . . ?
C7 C6 C11 C10 56.5(3) . . . . ?
C7 C8 C9 C10 -55.0(4) . . . . ?
C36 C35 C40 C39 0.5(5) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C39 C38 C37 C36 0.4(5) . . . . ?
C29 C28 C27 C26 55.6(3) . . . . ?
C5 P1 C6 C11 -61.8(2) . . . . ?
C5 P1 C6 C7 64.0(2) . . . . ?
C5 P1 C12 C17 154.9(2) . . . . ?
C5 P1 C12 C13 25.3(3) . . . . ?
C5 C1 C2 C3 174.4(3) . . . . ?
C48 O2 B1 O1 -9.8(3) . . . . ?
C48 O2 B1 C32 167.7(3) . . . . ?
B1 O1 C47 C48 24.5(3) . . . . ?
B1 O1 C47 C50 -92.1(3) . . . . ?
B1 O1 C47 C49 150.7(3) . . . . ?
B1 O2 C48 C47 24.5(3) . . . . ?
B1 O2 C48 C52 148.7(3) . . . . ?
B1 O2 C48 C51 -93.8(3) . . . . ?
C50 C47 C48 O2 83.9(3) . . . . ?
C50 C47 C48 C52 -34.4(4) . . . . ?
C50 C47 C48 C51 -160.2(3) . . . . ?
C49 C47 C48 O2 -148.5(3) . . . . ?
C49 C47 C48 C52 93.2(4) . . . . ?
C49 C47 C48 C51 -32.6(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0646 -3.5075 5.3088 0.3385 -0.2573 0.9051
-0.6472 -2.8246 -5.2163 -0.7922 0.6084 -0.0474
-4.1826 3.9787 -4.9854 -0.2677 0.2028 -0.9419
0.7134 2.7393 5.2662 0.7915 -0.6079 0.0629
-0.6754 -5.9904 4.9298 0.4278 0.5541 0.7141
-6.2382 -1.7433 2.5138 0.5901 0.7691 -0.2456
-2.7511 5.9438 -4.2805 -0.1608 -0.2056 -0.9653
5.8364 2.4638 -3.0204 -0.6043 -0.7871 0.1234
