#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:53:03 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711344.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_7711344
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_formula_moiety         'C88 H136 B2 Fe2 N2 O4 P4, C7 H15'
_chemical_formula_sum            'C95 H151 B2 Fe2 N2 O4 P4'
_chemical_formula_weight         1642.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-21
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.741(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7870(3)
_cell_length_b                   23.7592(7)
_cell_length_c                   17.1342(4)
_cell_measurement_reflns_used    13557
_cell_measurement_temperature    99.99(11)
_cell_measurement_theta_max      74.8580
_cell_measurement_theta_min      2.7730
_cell_volume                     4595.1(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-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(11)
_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 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   1.00   0.50   18.90    --  -46.37 107.00  72.00  164
  2  ω    -51.00 -16.00   0.50   75.90    --  -88.50  45.00  30.00   70
  3  ω    -81.00 -15.00   0.50   75.90    --  -88.50 107.00  72.00  132
  4  ω    -45.00 -19.00   0.50   75.90    --  -88.50  45.00-120.00   52
  5  ω    -51.00 -26.00   0.50   75.90    --  -88.50  45.00-150.00   50
  6  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00  30.00   70
  7  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 120.00   70
  8  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 150.00   70
  9  ω   -160.00 -91.00   0.50   75.90    --  -88.50 -61.00  90.00  138
 10  ω   -160.00 -83.00   0.50   75.90    --  -88.50-107.00 -25.00  154
 11  ω   -118.00 -83.00   0.50   18.90    --  -46.37 -57.00 -90.00   70
 12  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-150.00   62
 13  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-180.00   62
 14  ω   -118.00 -87.00   0.50   18.90    --  -46.37-125.00-120.00   62
 15  ω   -142.00-116.00   0.50   75.90    --  -88.50 -77.00-150.00   52
 16  ω     20.00  85.00   0.50   18.90    --   46.37-107.00 -25.00  130
 17  ω     34.00 108.00   0.50   75.90    --  106.69-107.00 -25.00  148
 18  ω     81.00 107.00   0.50   75.90    --  106.69-125.00  60.00   52
 19  ω     39.00  71.00   0.50   75.90    --  106.69 -61.00 150.00   64
 20  ω     44.00  70.00   0.50   75.90    --  106.69 -61.00 120.00   52
 21  ω     34.00  71.00   0.50   75.90    --  106.69 -61.00  30.00   74
 22  ω     43.00 101.00   0.50   75.90    --  106.69 -77.00  30.00  116
 23  ω     53.00  91.00   0.50   75.90    --  106.69 -77.00 -90.00   76
 24  ω     34.00  59.00   0.50   75.90    --  106.69 -61.00-180.00   50
 25  ω     42.00  71.00   0.50   75.90    --  106.69 -61.00-120.00   58
 26  ω     36.00  82.00   0.50   75.90    --  106.69 -77.00 -30.00   92
 27  ω     37.00  69.00   0.50   75.90    --  106.69-125.00  60.00   64
 28  ω     83.00 118.00   0.50   18.90    --   46.37  57.00 -90.00   70
 29  ω    105.00 178.00   0.50   75.90    --  106.69 107.00  72.00  146
 30  ω     83.00 118.00   0.50   18.90    --   46.37  57.00 150.00   70
 31  ω     83.00 118.00   0.50   18.90    --   46.37  57.00  60.00   70
 32  ω     91.00 172.00   0.50   75.90    --  106.69  61.00 120.00  162
 33  ω     93.00 174.00   0.50   75.90    --  106.69  45.00 150.00  162
;
_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      0.0421553000
_diffrn_orient_matrix_UB_12      0.0578827000
_diffrn_orient_matrix_UB_13      0.0377191000
_diffrn_orient_matrix_UB_21      -0.1231703000
_diffrn_orient_matrix_UB_22      0.0249268000
_diffrn_orient_matrix_UB_23      -0.0421735000
_diffrn_orient_matrix_UB_31      -0.0410837000
_diffrn_orient_matrix_UB_32      -0.0151827000
_diffrn_orient_matrix_UB_33      0.0749657000
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         3.273
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.912
_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    1.187
_exptl_crystal_description       plate
_exptl_crystal_F_000             1778
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+12.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6978
_reflns_number_total             8663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02879d2.cif
_cod_data_source_block           hpd066a
_cod_original_cell_volume        4595.0(2)
_cod_database_code               7711344
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Fe1B1N2P2C20h20
_chemical_oxdiff_usercomment     'Ana 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   0.904
_shelx_estimated_absorpt_t_min   0.776
_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. Others
 Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C23(H23), C2(H2), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C20(H20A,H20B), C9(H9A,H9B), C19(H19A,H19B), C21(H21A,H21B),
 C18(H18A,H18B), C27(H27A,H27B), C3(H3A,H3B), C26(H26A,H26B), C17(H17A,H17B),
 C24(H24A,H24B), C25(H25A,H25B), C16(H16A,H16B), C7(H7A,H7B), C5(H5A,H5B),
 C6(H6A,H6B), C34(H34A,H34B), C4(H4A,H4B), C33(H33A,H33B), C30(H30A,H30B),
 C32(H32A,H32B), C31(H31A,H31B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C40(H40), C39(H39), C13(H13), C37(H37), C42(H42), C38(H38), C12(H12)
3.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C48(H48A,H48B,
 H48C), C55(H55A,H55B,H55C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.205
_oxdiff_exptl_absorpt_empirical_full_min 0.478
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64073(5) 0.32921(2) 0.33578(3) 0.02532(14) Uani 1 1 d . . . . .
P8 P 0.45517(8) 0.29240(4) 0.31577(5) 0.0268(2) Uani 1 1 d . . . . .
P22 P 0.83890(8) 0.34235(4) 0.39553(5) 0.0282(2) Uani 1 1 d . . . . .
O44 O 0.5796(3) 0.42774(11) 0.31917(15) 0.0376(6) Uani 1 1 d . . . . .
O47 O 0.5322(3) 0.49240(12) 0.21664(16) 0.0446(7) Uani 1 1 d . . . . .
N10 N 0.6380(3) 0.32934(13) 0.44844(17) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.7307(3) 0.34455(16) 0.5156(2) 0.0307(8) Uani 1 1 d . . . . .
C15 C 0.3256(3) 0.32148(16) 0.2382(2) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.334571 0.363256 0.243919 0.036 Uiso 1 1 calc R U . . .
C41 C 0.6389(3) 0.34129(16) 0.2211(2) 0.0283(8) Uani 1 1 d . . . . .
C35 C 0.6791(3) 0.29876(16) 0.1715(2) 0.0285(8) Uani 1 1 d . . . . .
C23 C 0.9294(3) 0.27756(17) 0.4100(2) 0.0314(8) Uani 1 1 d . . . . .
H23 H 1.011514 0.287947 0.442713 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8856(3) 0.23262(17) 0.4573(2) 0.0344(9) Uani 1 1 d . . . . .
H28A H 0.802389 0.223124 0.428159 0.041 Uiso 1 1 calc R U . . .
H28B H 0.887564 0.247562 0.511651 0.041 Uiso 1 1 calc R U . . .
C2 C 0.4505(3) 0.21469(17) 0.3044(2) 0.0328(8) Uani 1 1 d . . . . .
H2 H 0.433372 0.206794 0.244822 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5404(3) 0.31949(16) 0.4761(2) 0.0304(8) Uani 1 1 d . . . . .
C36 C 0.7639(3) 0.31266(18) 0.1314(2) 0.0337(8) Uani 1 1 d . . . . .
H36 H 0.793786 0.349995 0.134880 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6378(3) 0.24373(17) 0.1635(2) 0.0338(9) Uani 1 1 d . . . . .
H40 H 0.580600 0.232991 0.189990 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6772(3) 0.20395(18) 0.1183(2) 0.0364(9) Uani 1 1 d . . . . .
H39 H 0.645836 0.166857 0.113247 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6930(3) 0.34329(18) 0.5837(2) 0.0365(9) Uani 1 1 d . . . . .
H13 H 0.739413 0.351603 0.637673 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5334(4) 0.47661(17) 0.3526(2) 0.0350(9) Uani 1 1 d . . . . .
C37 C 0.8047(3) 0.27272(19) 0.0866(2) 0.0381(9) Uani 1 1 d . . . . .
H37 H 0.862242 0.283043 0.060174 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6052(3) 0.39307(17) 0.1876(2) 0.0338(9) Uani 1 1 d . . . . .
H42 H 0.603478 0.400398 0.132710 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3284(3) 0.30869(18) 0.1506(2) 0.0351(9) Uani 1 1 d . . . . .
H20A H 0.408341 0.316840 0.145445 0.042 Uiso 1 1 calc R U . . .
H20B H 0.311355 0.268314 0.138383 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4253(3) 0.30594(18) 0.4141(2) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.369647 0.337882 0.408610 0.039 Uiso 1 1 calc R U . . .
H9B H 0.389091 0.272315 0.431259 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2363(4) 0.3447(2) 0.0897(2) 0.0403(10) Uani 1 1 d . . . . .
H19A H 0.257066 0.384961 0.099449 0.048 Uiso 1 1 calc R U . . .
H19B H 0.237137 0.335321 0.033574 0.048 Uiso 1 1 calc R U . . .
C21 C 0.8442(3) 0.36233(17) 0.5009(2) 0.0327(8) Uani 1 1 d . . . . .
H21A H 0.911920 0.343554 0.540196 0.039 Uiso 1 1 calc R U . . .
H21B H 0.854532 0.403550 0.507992 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7627(3) 0.21830(19) 0.0803(2) 0.0399(10) Uani 1 1 d . . . . .
H38 H 0.791691 0.190957 0.050427 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5710(4) 0.32721(18) 0.5592(2) 0.0377(9) Uani 1 1 d . . . . .
H12 H 0.521045 0.322740 0.593443 0.045 Uiso 1 1 calc R U . . .
C18 C 0.1127(4) 0.3345(2) 0.0981(2) 0.0421(10) Uani 1 1 d . . . . .
H18A H 0.055675 0.359983 0.060674 0.051 Uiso 1 1 calc R U . . .
H18B H 0.088424 0.295297 0.082263 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9609(4) 0.17955(18) 0.4679(2) 0.0415(10) Uani 1 1 d . . . . .
H27A H 1.042369 0.188167 0.501847 0.050 Uiso 1 1 calc R U . . .
H27B H 0.927510 0.150620 0.496559 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5738(3) 0.19066(18) 0.3455(2) 0.0387(9) Uani 1 1 d . . . . .
H3A H 0.632534 0.210592 0.324262 0.046 Uiso 1 1 calc R U . . .
H3B H 0.594258 0.197961 0.404818 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9652(4) 0.15660(19) 0.3862(3) 0.0469(11) Uani 1 1 d . . . . .
H26A H 1.017171 0.123042 0.394910 0.056 Uiso 1 1 calc R U . . .
H26B H 0.884743 0.144950 0.353958 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1091(4) 0.3448(2) 0.1851(2) 0.0467(11) Uani 1 1 d . . . . .
H17A H 0.029331 0.335264 0.189397 0.056 Uiso 1 1 calc R U . . .
H17B H 0.123750 0.385128 0.198609 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9372(4) 0.25399(18) 0.3282(2) 0.0398(10) Uani 1 1 d . . . . .
H24A H 0.856411 0.245644 0.292915 0.048 Uiso 1 1 calc R U . . .
H24B H 0.972457 0.282778 0.300470 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0118(4) 0.2007(2) 0.3397(3) 0.0490(11) Uani 1 1 d . . . . .
H25A H 1.010855 0.185461 0.285686 0.059 Uiso 1 1 calc R U . . .
H25B H 1.094849 0.209794 0.369726 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2022(3) 0.3092(2) 0.2461(2) 0.0411(10) Uani 1 1 d . . . . .
H16A H 0.200263 0.317817 0.302215 0.049 Uiso 1 1 calc R U . . .
H16B H 0.183786 0.268731 0.235677 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9354(4) 0.39298(18) 0.3626(2) 0.0399(9) Uani 1 1 d . . . . .
H29 H 0.947180 0.377216 0.311356 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3581(4) 0.18176(18) 0.3337(3) 0.0455(10) Uani 1 1 d . . . . .
H7A H 0.370356 0.189253 0.392439 0.055 Uiso 1 1 calc R U . . .
H7B H 0.277707 0.195031 0.303761 0.055 Uiso 1 1 calc R U . . .
C46 C 0.5332(4) 0.52356(19) 0.2902(3) 0.0438(10) Uani 1 1 d . . . . .
C5 C 0.4900(4) 0.09594(19) 0.3600(3) 0.0487(11) Uani 1 1 d . . . . .
H5A H 0.492234 0.055698 0.345526 0.058 Uiso 1 1 calc R U . . .
H5B H 0.508638 0.098661 0.420026 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3664(4) 0.1193(2) 0.3208(3) 0.0515(12) Uani 1 1 d . . . . .
H6A H 0.343766 0.111519 0.261503 0.062 Uiso 1 1 calc R U . . .
H6B H 0.309300 0.099613 0.343719 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0603(4) 0.3990(2) 0.4231(3) 0.0503(12) Uani 1 1 d . . . . .
H34A H 1.053285 0.413017 0.475862 0.060 Uiso 1 1 calc R U . . .
H34B H 1.098668 0.361500 0.432556 0.060 Uiso 1 1 calc R U . . .
C50 C 0.4141(4) 0.4606(2) 0.3592(3) 0.0524(12) Uani 1 1 d . . . . .
H50A H 0.361877 0.451474 0.304943 0.079 Uiso 1 1 calc R U . . .
H50B H 0.380549 0.492189 0.382024 0.079 Uiso 1 1 calc R U . . .
H50C H 0.421503 0.427794 0.394876 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5830(4) 0.12815(19) 0.3318(3) 0.0492(11) Uani 1 1 d . . . . .
H4A H 0.662979 0.114731 0.362251 0.059 Uiso 1 1 calc R U . . .
H4B H 0.571452 0.120883 0.273124 0.059 Uiso 1 1 calc R U . . .
B43 B 0.5706(4) 0.4389(2) 0.2384(3) 0.0342(10) Uani 1 1 d . . . . .
C33 C 1.1378(4) 0.4392(2) 0.3914(3) 0.0554(12) Uani 1 1 d . . . . .
H33A H 1.214565 0.444248 0.433666 0.066 Uiso 1 1 calc R U . . .
H33B H 1.153861 0.422627 0.342641 0.066 Uiso 1 1 calc R U . . .
C49 C 0.6153(4) 0.4873(2) 0.4379(3) 0.0508(11) Uani 1 1 d . . . . .
H49A H 0.614140 0.454603 0.472553 0.076 Uiso 1 1 calc R U . . .
H49B H 0.588197 0.520665 0.461095 0.076 Uiso 1 1 calc R U . . .
H49C H 0.696137 0.493534 0.435029 0.076 Uiso 1 1 calc R U . . .
C51 C 0.4279(5) 0.5617(2) 0.2707(3) 0.0559(12) Uani 1 1 d . . . . .
H51A H 0.433982 0.588963 0.229184 0.084 Uiso 1 1 calc R U . . .
H51B H 0.425174 0.581765 0.320123 0.084 Uiso 1 1 calc R U . . .
H51C H 0.355499 0.539397 0.250055 0.084 Uiso 1 1 calc R U . . .
C30 C 0.8801(4) 0.4495(2) 0.3406(3) 0.0567(13) Uani 1 1 d . . . . .
H30A H 0.865948 0.466847 0.389563 0.068 Uiso 1 1 calc R U . . .
H30B H 0.802369 0.444949 0.299179 0.068 Uiso 1 1 calc R U . . .
C48 C 0.6443(4) 0.5607(2) 0.3121(3) 0.0618(14) Uani 1 1 d . . . . .
H48A H 0.715043 0.536749 0.325669 0.093 Uiso 1 1 calc R U . . .
H48B H 0.644852 0.584299 0.359067 0.093 Uiso 1 1 calc R U . . .
H48C H 0.644036 0.584646 0.265508 0.093 Uiso 1 1 calc R U . . .
C32 C 1.0794(5) 0.4951(2) 0.3699(4) 0.0700(16) Uani 1 1 d . . . . .
H32A H 1.130112 0.519564 0.347257 0.084 Uiso 1 1 calc R U . . .
H32B H 1.070193 0.513250 0.419703 0.084 Uiso 1 1 calc R U . . .
C31 C 0.9576(5) 0.4887(2) 0.3073(4) 0.0713(17) Uani 1 1 d . . . . .
H31A H 0.919208 0.526064 0.295310 0.086 Uiso 1 1 calc R U . . .
H31B H 0.966963 0.473153 0.255902 0.086 Uiso 1 1 calc R U . . .
C52 C 0.5631(6) 0.5103(3) 0.0171(3) 0.081(2) Uani 1 1 d . . . . .
H52A H 0.568945 0.548875 -0.003105 0.097 Uiso 1 1 calc R U . . .
H52B H 0.582362 0.512144 0.077231 0.097 Uiso 1 1 calc R U . . .
C53 C 0.6534(6) 0.4735(3) -0.0052(3) 0.082(2) Uani 1 1 d . . . . .
H53A H 0.639690 0.474892 -0.064976 0.098 Uiso 1 1 calc R U . . .
H53B H 0.642097 0.434043 0.009697 0.098 Uiso 1 1 calc R U . . .
C54 C 0.7806(7) 0.4911(3) 0.0369(5) 0.102(3) Uani 1 1 d . . . . .
H54A H 0.792766 0.530291 0.021265 0.122 Uiso 1 1 calc R U . . .
H54B H 0.794473 0.490144 0.096673 0.122 Uiso 1 1 calc R U . . .
C55 C 0.8533(10) 0.4596(5) 0.0181(7) 0.066(3) Uani 0.5 1 d . . P . .
H55A H 0.830123 0.420253 0.021576 0.099 Uiso 0.5 1 calc R U P . .
H55B H 0.932363 0.465826 0.055755 0.099 Uiso 0.5 1 calc R U P . .
H55C H 0.854419 0.467901 -0.037657 0.099 Uiso 0.5 1 calc R U P . .
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
-3 -5 10 0.0191
3 12 4 0.0019
-1 -9 -8 0.0167
-1 -8 10 0.0234
7 -7 -3 0.0344
-5 9 -2 0.0151
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
P22 Fe1 P8 158.26(4) . . ?
N10 Fe1 P8 81.99(9) . . ?
N10 Fe1 P22 82.05(9) . . ?
N10 Fe1 C41 171.45(15) . . ?
C41 Fe1 P8 99.80(11) . . ?
C41 Fe1 P22 98.17(10) . . ?
C15 P8 Fe1 121.47(12) . . ?
C15 P8 C2 107.67(17) . . ?
C2 P8 Fe1 113.23(12) . . ?
C9 P8 Fe1 102.82(12) . . ?
C9 P8 C15 104.83(17) . . ?
C9 P8 C2 105.15(17) . . ?
C23 P22 Fe1 114.96(13) . . ?
C23 P22 C21 103.09(17) . . ?
C23 P22 C29 101.59(18) . . ?
C21 P22 Fe1 102.43(12) . . ?
C21 P22 C29 106.23(18) . . ?
C29 P22 Fe1 126.18(14) . . ?
B43 O44 C45 108.1(3) . . ?
B43 O47 C46 108.5(3) . . ?
C14 N10 Fe1 126.3(2) . . ?
C11 N10 Fe1 126.4(2) . . ?
C11 N10 C14 107.0(3) . . ?
N10 C14 C21 117.6(3) . . ?
C13 C14 N10 109.4(3) . . ?
C13 C14 C21 132.9(3) . . ?
P8 C15 H15 105.0 . . ?
C20 C15 P8 112.4(2) . . ?
C20 C15 H15 105.0 . . ?
C16 C15 P8 118.5(3) . . ?
C16 C15 H15 105.0 . . ?
C16 C15 C20 109.7(3) . . ?
C35 C41 Fe1 123.8(3) . . ?
C42 C41 Fe1 117.8(3) . . ?
C42 C41 C35 118.2(3) . . ?
C36 C35 C41 120.6(3) . . ?
C40 C35 C41 122.5(3) . . ?
C40 C35 C36 116.8(3) . . ?
P22 C23 H23 107.3 . . ?
C28 C23 P22 112.7(2) . . ?
C28 C23 H23 107.3 . . ?
C28 C23 C24 110.5(3) . . ?
C24 C23 P22 111.4(3) . . ?
C24 C23 H23 107.3 . . ?
C23 C28 H28A 109.3 . . ?
C23 C28 H28B 109.3 . . ?
C23 C28 C27 111.7(3) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
P8 C2 H2 106.5 . . ?
C3 C2 P8 109.1(3) . . ?
C3 C2 H2 106.5 . . ?
C3 C2 C7 109.2(3) . . ?
C7 C2 P8 118.3(3) . . ?
C7 C2 H2 106.5 . . ?
N10 C11 C9 117.7(3) . . ?
C12 C11 N10 109.6(3) . . ?
C12 C11 C9 132.6(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.4 . . ?
C35 C40 H40 118.9 . . ?
C39 C40 C35 122.3(3) . . ?
C39 C40 H40 118.9 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C14 C13 H13 126.2 . . ?
C14 C13 C12 107.6(3) . . ?
C12 C13 H13 126.2 . . ?
O44 C45 C46 103.2(3) . . ?
O44 C45 C50 107.0(3) . . ?
O44 C45 C49 107.6(3) . . ?
C50 C45 C46 115.0(4) . . ?
C50 C45 C49 108.7(4) . . ?
C49 C45 C46 114.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 B43 119.7(3) . . ?
B43 C42 H42 120.1 . . ?
C15 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 C15 110.1(3) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
P8 C9 H9A 110.0 . . ?
P8 C9 H9B 110.0 . . ?
C11 C9 P8 108.3(2) . . ?
C11 C9 H9A 110.0 . . ?
C11 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 C20 110.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
P22 C21 H21A 110.1 . . ?
P22 C21 H21B 110.1 . . ?
C14 C21 P22 108.2(2) . . ?
C14 C21 H21A 110.1 . . ?
C14 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.5 . . ?
C11 C12 C13 106.4(3) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C17 C18 C19 111.4(3) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C26 C27 C28 111.2(3) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.3(4) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C25 C26 C27 110.6(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 C16 111.3(3) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.7(3) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C26 C25 C24 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C15 C16 C17 110.3(3) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
P22 C29 H29 106.1 . . ?
C34 C29 P22 113.9(3) . . ?
C34 C29 H29 106.1 . . ?
C30 C29 P22 113.5(3) . . ?
C30 C29 H29 106.1 . . ?
C30 C29 C34 110.4(4) . . ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C6 C7 C2 111.7(4) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
O47 C46 C45 103.3(3) . . ?
O47 C46 C51 108.4(4) . . ?
O47 C46 C48 107.2(4) . . ?
C51 C46 C45 115.3(4) . . ?
C51 C46 C48 107.6(4) . . ?
C48 C46 C45 114.5(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C6 C5 C4 111.1(4) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C7 C6 C5 112.9(4) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C29 C34 H34A 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C33 C34 C29 111.8(4) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3 C4 C5 110.7(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O44 B43 C42 118.7(4) . . ?
O47 B43 O44 112.0(3) . . ?
O47 B43 C42 129.3(4) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 C34 111.4(4) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 112.2(4) . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C33 C32 C31 111.0(4) . . ?
H32A C32 H32B 108.0 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C30 C31 C32 109.8(5) . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C52 C52 H52A 108.8 3_665 . ?
C52 C52 H52B 108.8 3_665 . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C52 113.7(6) . 3_665 ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C52 C53 C54 112.9(5) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C53 111.6(8) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
Fe1 P8 2.2879(10) . ?
Fe1 P22 2.2857(10) . ?
Fe1 N10 1.940(3) . ?
Fe1 C41 1.979(3) . ?
P8 C15 1.846(4) . ?
P8 C2 1.856(4) . ?
P8 C9 1.845(3) . ?
P22 C23 1.848(4) . ?
P22 C21 1.850(4) . ?
P22 C29 1.852(4) . ?
O44 C45 1.467(4) . ?
O44 B43 1.384(5) . ?
O47 C46 1.459(5) . ?
O47 B43 1.365(5) . ?
N10 C14 1.387(4) . ?
N10 C11 1.385(4) . ?
C14 C13 1.362(5) . ?
C14 C21 1.493(5) . ?
C15 H15 1.0000 . ?
C15 C20 1.542(5) . ?
C15 C16 1.526(5) . ?
C41 C35 1.483(5) . ?
C41 C42 1.368(5) . ?
C35 C36 1.406(5) . ?
C35 C40 1.388(5) . ?
C23 H23 1.0000 . ?
C23 C28 1.518(5) . ?
C23 C24 1.537(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.523(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.532(5) . ?
C2 C7 1.538(5) . ?
C11 C9 1.497(5) . ?
C11 C12 1.376(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.428(5) . ?
C45 C46 1.544(6) . ?
C45 C50 1.491(6) . ?
C45 C49 1.523(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(6) . ?
C42 H42 0.9500 . ?
C42 B43 1.521(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.531(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.524(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C38 H38 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.522(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.516(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.512(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.534(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C34 1.544(6) . ?
C29 C30 1.494(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.508(6) . ?
C46 C51 1.495(6) . ?
C46 C48 1.533(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(6) . ?
C5 C4 1.524(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.525(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.492(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.533(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C52 C52 1.514(12) 3_665 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.523(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.248(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
Fe1 P8 C15 C20 70.3(3) . . . . ?
Fe1 P8 C15 C16 -160.1(3) . . . . ?
Fe1 P8 C2 C3 23.7(3) . . . . ?
Fe1 P8 C2 C7 149.2(3) . . . . ?
Fe1 P8 C9 C11 -16.1(3) . . . . ?
Fe1 P22 C23 C28 -54.9(3) . . . . ?
Fe1 P22 C23 C24 69.9(3) . . . . ?
Fe1 P22 C21 C14 18.4(3) . . . . ?
Fe1 P22 C29 C34 170.6(3) . . . . ?
Fe1 P22 C29 C30 43.0(4) . . . . ?
Fe1 N10 C14 C13 175.5(3) . . . . ?
Fe1 N10 C14 C21 -0.4(5) . . . . ?
Fe1 N10 C11 C9 1.6(5) . . . . ?
Fe1 N10 C11 C12 -175.6(3) . . . . ?
Fe1 C41 C35 C36 -127.0(3) . . . . ?
Fe1 C41 C35 C40 51.6(5) . . . . ?
Fe1 C41 C42 B43 -0.1(5) . . . . ?
P8 C15 C20 C19 -166.9(3) . . . . ?
P8 C15 C16 C17 170.5(3) . . . . ?
P8 C2 C3 C4 -173.7(3) . . . . ?
P8 C2 C7 C6 -179.6(3) . . . . ?
P22 C23 C28 C27 179.6(3) . . . . ?
P22 C23 C24 C25 179.9(3) . . . . ?
P22 C29 C34 C33 177.6(3) . . . . ?
P22 C29 C30 C31 -175.4(4) . . . . ?
O44 C45 C46 O47 21.8(4) . . . . ?
O44 C45 C46 C51 139.9(4) . . . . ?
O44 C45 C46 C48 -94.4(4) . . . . ?
N10 C14 C13 C12 -0.6(5) . . . . ?
N10 C14 C21 P22 -13.5(4) . . . . ?
N10 C11 C9 P8 11.2(4) . . . . ?
N10 C11 C12 C13 0.8(5) . . . . ?
C14 N10 C11 C9 176.1(3) . . . . ?
C14 N10 C11 C12 -1.1(4) . . . . ?
C14 C13 C12 C11 -0.1(5) . . . . ?
C15 P8 C2 C3 160.8(2) . . . . ?
C15 P8 C2 C7 -73.7(3) . . . . ?
C15 P8 C9 C11 -144.0(3) . . . . ?
C15 C20 C19 C18 -57.4(5) . . . . ?
C41 C35 C36 C37 178.1(3) . . . . ?
C41 C35 C40 C39 -178.8(4) . . . . ?
C41 C42 B43 O44 3.1(6) . . . . ?
C41 C42 B43 O47 -178.4(4) . . . . ?
C35 C41 C42 B43 -176.3(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C40 C39 C38 1.3(6) . . . . ?
C23 P22 C21 C14 -101.3(3) . . . . ?
C23 P22 C29 C34 -56.3(4) . . . . ?
C23 P22 C29 C30 176.1(3) . . . . ?
C23 C28 C27 C26 -56.3(5) . . . . ?
C23 C24 C25 C26 55.7(5) . . . . ?
C28 C23 C24 C25 -54.0(4) . . . . ?
C28 C27 C26 C25 57.0(5) . . . . ?
C2 P8 C15 C20 -62.6(3) . . . . ?
C2 P8 C15 C16 67.1(3) . . . . ?
C2 P8 C9 C11 102.6(3) . . . . ?
C2 C3 C4 C5 -56.0(5) . . . . ?
C2 C7 C6 C5 55.0(5) . . . . ?
C11 N10 C14 C13 1.1(4) . . . . ?
C11 N10 C14 C21 -174.8(3) . . . . ?
C36 C35 C40 C39 -0.1(5) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C40 C35 C36 C37 -0.6(5) . . . . ?
C40 C39 C38 C37 -1.7(6) . . . . ?
C13 C14 C21 P22 171.8(4) . . . . ?
C45 O44 B43 O47 5.2(5) . . . . ?
C45 O44 B43 C42 -176.0(3) . . . . ?
C42 C41 C35 C36 49.0(5) . . . . ?
C42 C41 C35 C40 -132.4(4) . . . . ?
C20 C15 C16 C17 -58.6(5) . . . . ?
C20 C19 C18 C17 55.5(5) . . . . ?
C9 P8 C15 C20 -174.2(3) . . . . ?
C9 P8 C15 C16 -44.5(3) . . . . ?
C9 P8 C2 C3 -87.8(3) . . . . ?
C9 P8 C2 C7 37.7(3) . . . . ?
C9 C11 C12 C13 -175.9(4) . . . . ?
C19 C18 C17 C16 -55.1(5) . . . . ?
C21 P22 C23 C28 55.7(3) . . . . ?
C21 P22 C23 C24 -179.5(3) . . . . ?
C21 P22 C29 C34 51.2(4) . . . . ?
C21 P22 C29 C30 -76.4(4) . . . . ?
C21 C14 C13 C12 174.4(4) . . . . ?
C12 C11 C9 P8 -172.4(4) . . . . ?
C18 C17 C16 C15 56.9(5) . . . . ?
C27 C26 C25 C24 -56.8(5) . . . . ?
C3 C2 C7 C6 -54.2(5) . . . . ?
C24 C23 C28 C27 54.2(4) . . . . ?
C16 C15 C20 C19 59.1(4) . . . . ?
C29 P22 C23 C28 165.6(3) . . . . ?
C29 P22 C23 C24 -69.6(3) . . . . ?
C29 P22 C21 C14 152.3(3) . . . . ?
C29 C34 C33 C32 54.5(6) . . . . ?
C29 C30 C31 C32 -57.4(6) . . . . ?
C7 C2 C3 C4 55.6(4) . . . . ?
C46 O47 B43 O44 9.9(5) . . . . ?
C46 O47 B43 C42 -168.7(4) . . . . ?
C6 C5 C4 C3 53.5(5) . . . . ?
C34 C29 C30 C31 55.2(6) . . . . ?
C34 C33 C32 C31 -56.5(6) . . . . ?
C50 C45 C46 O47 -94.3(4) . . . . ?
C50 C45 C46 C51 23.7(5) . . . . ?
C50 C45 C46 C48 149.4(4) . . . . ?
C4 C5 C6 C7 -54.1(5) . . . . ?
B43 O44 C45 C46 -16.9(4) . . . . ?
B43 O44 C45 C50 104.8(4) . . . . ?
B43 O44 C45 C49 -138.6(4) . . . . ?
B43 O47 C46 C45 -19.7(4) . . . . ?
B43 O47 C46 C51 -142.6(4) . . . . ?
B43 O47 C46 C48 101.6(4) . . . . ?
C33 C32 C31 C30 57.4(6) . . . . ?
C49 C45 C46 O47 138.6(3) . . . . ?
C49 C45 C46 C51 -103.4(5) . . . . ?
C49 C45 C46 C48 22.3(5) . . . . ?
C30 C29 C34 C33 -53.3(5) . . . . ?
C52 C52 C53 C54 -173.9(6) 3_665 . . . ?
C52 C53 C54 C55 179.2(8) . . . . ?
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
-3.1124 -5.2015 10.3441 -0.0421 -0.1825 0.9823
2.9817 12.0480 3.9552 0.9723 -0.2337 -0.0089
-0.7829 -9.2049 -8.1522 -0.8733 0.2108 -0.4392
-0.9714 -7.5371 9.5941 -0.1153 -0.4728 0.8736
6.8520 -6.8590 -2.8234 -0.2147 -0.8959 -0.3890
-5.1137 9.3348 -2.4478 0.2324 0.9658 -0.1151
