#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:53:03 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711343.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_7711343
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         'C46 H63 Fe N3 O P2'
_chemical_formula_sum            'C46 H63 Fe N3 O P2'
_chemical_formula_weight         791.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2021-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                96.9410(10)
_cell_angle_beta                 105.4270(10)
_cell_angle_gamma                108.4270(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5389(2)
_cell_length_b                   13.3995(2)
_cell_length_c                   16.3112(3)
_cell_measurement_reflns_used    23729
_cell_measurement_temperature    99.97(18)
_cell_measurement_theta_max      75.9660
_cell_measurement_theta_min      2.8910
_cell_volume                     2053.00(7)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  29.00   0.50    3.11    --  -46.75  19.00 -60.00  118
  2  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -60.00   70
  3  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -30.00   70
  4  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 -90.00   70
  5  ω    -84.00 -10.00   0.50    3.11    --  -46.75 121.00  -7.00  148
  6  ω    -71.00 -15.00   0.50   12.43    --  -88.50  61.00 120.00  112
  7  ω    -51.00 -16.00   0.50   12.43    --  -88.50  45.00 120.00   70
  8  ω    -84.00 -15.00   0.50   12.43    --  -88.50 121.00  -7.00  138
  9  ω   -104.00 -26.00   0.50    3.11    --  -46.75 151.00 153.00  156
 10  ω     83.00 119.00   0.50    3.11    --   46.75  57.00 -30.00   72
 11  ω     98.00 178.00   0.50   12.43    --  106.69 121.00  -7.00  160
 12  ω     95.00 178.00   0.50   12.43    --  106.69 125.00-150.00  166
 13  ω     95.00 178.00   0.50   12.43    --  106.69 125.00-120.00  166
 14  ω     95.00 178.00   0.50   12.43    --  106.69 125.00 -60.00  166
 15  ω     83.00 119.00   0.50    3.11    --   46.75  57.00 120.00   72
 16  ω     77.00 165.00   0.50   12.43    --  106.69 151.00 153.00  176
 17  ω    101.00 178.00   0.50   12.43    --  106.69  77.00 150.00  154
 18  ω     92.00 178.00   0.50   12.43    --  106.69  45.00 -30.00  172
 19  ω     32.00  94.00   0.50    3.11    --   46.75-121.00 -90.00  124
 20  ω     34.00 109.00   0.50   12.43    --  106.69-121.00 -90.00  150
 21  ω     47.00 128.00   0.50   12.43    --  106.69-148.00  49.21  162
 22  ω     48.00 111.00   0.50    3.11    --   46.75-151.00 109.00  126
 23  ω     48.00 129.00   0.50   12.43    --  106.69-151.00 109.00  162
 24  ω     34.00  71.00   0.50   12.43    --  106.69 -61.00 150.00   74
 25  ω     34.00 106.00   0.50   12.43    --  106.69 -98.00  83.89  144
 26  ω     44.00 125.00   0.50   12.43    --  106.69-143.00 -36.76  162
 27  ω     34.00  71.00   0.50   12.43    --  106.69 -61.00 120.00   74
 28  ω     34.00 105.00   0.50   12.43    --  106.69 -94.00  90.00  142
 29  ω     34.00 101.00   0.50   12.43    --  106.69 -77.00 -60.00  134
 30  ω     34.00 111.00   0.50   12.43    --  106.69-125.00-120.00  154
 31  ω     34.00 101.00   0.50   12.43    --  106.69 -77.00 -90.00  134
 32  ω   -104.00 -26.00   0.50   12.43    --  -88.50 151.00 153.00  156
 33  ω   -119.00 -32.00   0.50    3.11    --  -46.75 -48.00 -85.83  174
 34  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00 -60.00   72
 35  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -52.00  16.16  176
 36  ω   -119.00 -55.00   0.50    3.11    --  -46.75-151.00 109.00  128
 37  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00 150.00   72
 38  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -52.00  97.10  176
 39  ω   -119.00 -88.00   0.50    3.11    --  -46.75-125.00 -60.00   62
 40  ω   -119.00 -31.00   0.50    3.11    --  -46.75 -47.00-169.45  176
 41  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00-180.00   72
 42  ω   -160.00 -76.00   0.50   12.43    --  -88.50-121.00 -90.00  168
 43  ω   -119.00 -83.00   0.50    3.11    --  -46.75 -57.00  60.00   72
 44  ω   -119.00 -79.00   0.50    3.11    --  -46.75 -52.00 152.04   80
 45  ω   -148.00 -55.00   0.50   12.43    --  -88.50-151.00 109.00  186
 46  ω   -160.00 -91.00   0.50   12.43    --  -88.50 -61.00   0.00  138
 47  ω   -160.00 -91.00   0.50   12.43    --  -88.50 -61.00 -90.00  138
 48  ω   -160.00 -72.00   0.50   12.43    --  -88.50 -54.00 -23.84  176
 49  ω   -160.00-100.00   0.50   12.43    --  -88.50 -94.00 -30.00  120
 50  ω   -160.00-101.00   0.50   12.43    --  -88.50 -77.00 -60.00  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      -0.0009102000
_diffrn_orient_matrix_UB_12      -0.0928375000
_diffrn_orient_matrix_UB_13      -0.0661179000
_diffrn_orient_matrix_UB_21      0.0889457000
_diffrn_orient_matrix_UB_22      -0.0338430000
_diffrn_orient_matrix_UB_23      0.0749912000
_diffrn_orient_matrix_UB_31      -0.1363578000
_diffrn_orient_matrix_UB_32      -0.0754857000
_diffrn_orient_matrix_UB_33      0.0105839000
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46922
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.609
_diffrn_reflns_theta_min         2.884
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_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 blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0442
_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)+(0.0607P)²+1.8231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7807
_reflns_number_total             8305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02879d2.cif
_cod_data_source_block           hpd432
_cod_original_cell_volume        2052.99(6)
_cod_database_code               7711343
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O P Fe'
_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   0.823
_shelx_estimated_absorpt_t_min   0.721
_reflns_odcompleteness_completeness 99.97
_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
2.a Ternary CH refined with riding coordinates:
 C6(H6), C26(H26), C20(H20), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C27(H27A,H27B), C11(H11A,H11B), C8(H8A,H8B), C7(H7A,
 H7B), C21(H21A,H21B), C28(H28A,H28B), C31(H31A,H31B), C10(H10A,H10B), C24(H24A,
 H24B), C19(H19A,H19B), C25(H25A,H25B), C17(H17A,H17B), C23(H23A,H23B),
 C29(H29A,H29B), C13(H13A,H13B), C30(H30A,H30B), C14(H14A,H14B), C22(H22A,H22B),
  C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C33(H33), C38(H38), C39(H39), C37(H37), C40(H40), C46(H46),
 C44(H44), C34(H34), C45(H45), C41(H41), C3(H3), C2(H2), C35(H35), C36(H36)
;
_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 1.228
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Fe1 Fe 0.30308(3) 0.74575(3) 0.24521(2) 0.02402(10) Uani 1 1 d . . . . .
P2 P 0.23236(6) 0.58625(5) 0.28953(4) 0.02672(14) Uani 1 1 d . . . . .
P1 P 0.40439(6) 0.87388(5) 0.17723(4) 0.02772(14) Uani 1 1 d . . . . .
O1 O 0.47778(16) 0.78207(14) 0.34660(10) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.24418(19) 0.83626(16) 0.31721(12) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.11893(19) 0.71953(16) 0.16387(12) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.35339(19) 0.65532(17) 0.16625(12) 0.0285(4) Uani 1 1 d . . . . .
C43 C 0.0403(2) 0.77069(19) 0.19310(15) 0.0272(5) Uani 1 1 d . . . . .
C42 C 0.1135(2) 0.83912(19) 0.28059(15) 0.0269(5) Uani 1 1 d . . . . .
C47 C 0.0583(2) 0.6539(2) 0.08265(14) 0.0285(5) Uani 1 1 d . . . . .
H47 H 0.111890 0.618849 0.060625 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6572(2) 0.7266(2) 0.30870(16) 0.0297(5) Uani 1 1 d . . . . .
H33 H 0.612095 0.714549 0.247725 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5954(2) 0.76166(19) 0.36818(15) 0.0271(5) Uani 1 1 d . . . . .
C38 C 0.3211(2) 0.89792(19) 0.39859(14) 0.0268(5) Uani 1 1 d . . . . .
H38 H 0.411791 0.895795 0.425365 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5974(2) 0.9468(2) 0.22200(15) 0.0285(5) Uani 1 1 d . . . . .
H6 H 0.637647 0.888594 0.226920 0.034 Uiso 1 1 calc R U . . .
C39 C 0.2732(3) 0.9634(2) 0.44390(15) 0.0314(5) Uani 1 1 d . . . . .
H39 H 0.331061 1.006708 0.500244 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2775(2) 0.5943(2) 0.40799(16) 0.0308(5) Uani 1 1 d . . . . .
H26 H 0.377562 0.646190 0.432778 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3702(2) 0.5598(2) 0.17676(16) 0.0306(5) Uani 1 1 d . . . . .
C37 C 0.6673(3) 0.7761(2) 0.45774(16) 0.0324(5) Uani 1 1 d . . . . .
H37 H 0.627632 0.797338 0.499617 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1394(3) 0.9656(2) 0.40651(16) 0.0320(5) Uani 1 1 d . . . . .
H40 H 0.103826 1.009489 0.437113 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3950(2) 0.6831(2) 0.09686(15) 0.0317(5) Uani 1 1 d . . . . .
C46 C -0.0769(3) 0.6357(2) 0.03085(15) 0.0324(5) Uani 1 1 d . . . . .
H46 H -0.114977 0.589028 -0.025457 0.039 Uiso 1 1 calc R U . . .
C44 C -0.0974(2) 0.7546(2) 0.14306(16) 0.0311(5) Uani 1 1 d . . . . .
H44 H -0.149722 0.790694 0.165245 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7835(3) 0.7098(2) 0.33891(18) 0.0350(5) Uani 1 1 d . . . . .
H34 H 0.822299 0.685414 0.297760 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0511(2) 0.4902(2) 0.22745(17) 0.0333(5) Uani 1 1 d . . . . .
H20 H 0.035675 0.500835 0.166447 0.040 Uiso 1 1 calc R U . . .
C45 C -0.1574(2) 0.6864(2) 0.06154(16) 0.0337(5) Uani 1 1 d . . . . .
H45 H -0.251386 0.674142 0.027127 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3838(3) 0.7858(2) 0.07426(15) 0.0337(5) Uani 1 1 d . . . . .
H5A H 0.290822 0.771150 0.030564 0.040 Uiso 1 1 calc R U . . .
H5B H 0.458941 0.820545 0.049921 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3128(3) 0.9671(2) 0.14384(17) 0.0363(6) Uani 1 1 d . . . . .
H18 H 0.209797 0.922813 0.126885 0.044 Uiso 1 1 calc R U . . .
C9 C 0.8875(3) 1.1044(2) 0.29652(17) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.989113 1.115959 0.319866 0.045 Uiso 1 1 calc R U . . .
H9B H 0.879009 1.176135 0.298710 0.045 Uiso 1 1 calc R U . . .
C41 C 0.0596(2) 0.9030(2) 0.32422(15) 0.0301(5) Uani 1 1 d . . . . .
H41 H -0.032012 0.903275 0.297286 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2810(3) 0.4927(2) 0.44026(17) 0.0361(6) Uani 1 1 d . . . . .
H27A H 0.331418 0.457809 0.410298 0.043 Uiso 1 1 calc R U . . .
H27B H 0.183443 0.440946 0.427001 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6686(3) 1.0126(2) 0.16545(16) 0.0335(5) Uani 1 1 d . . . . .
H11A H 0.647400 1.079467 0.165694 0.040 Uiso 1 1 calc R U . . .
H11B H 0.631661 0.970154 0.104515 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8108(3) 1.0464(2) 0.35382(16) 0.0355(5) Uani 1 1 d . . . . .
H8A H 0.844966 1.093943 0.412662 0.043 Uiso 1 1 calc R U . . .
H8B H 0.832930 0.980627 0.360043 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6499(3) 1.0146(2) 0.31555(16) 0.0330(5) Uani 1 1 d . . . . .
H7A H 0.602882 0.972463 0.352029 0.040 Uiso 1 1 calc R U . . .
H7B H 0.626106 1.080372 0.315297 0.040 Uiso 1 1 calc R U . . .
C21 C -0.0616(2) 0.5216(2) 0.25610(18) 0.0362(6) Uani 1 1 d . . . . .
H21A H -0.059658 0.505612 0.314020 0.043 Uiso 1 1 calc R U . . .
H21B H -0.039199 0.600109 0.261687 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3568(3) 0.5237(3) 0.53889(18) 0.0417(6) Uani 1 1 d . . . . .
H28A H 0.358733 0.457913 0.560283 0.050 Uiso 1 1 calc R U . . .
H28B H 0.455699 0.572587 0.551399 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4228(2) 0.5267(2) 0.11342(17) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.444667 0.463364 0.105829 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1955(3) 0.6462(2) 0.45338(16) 0.0359(6) Uani 1 1 d . . . . .
H31A H 0.191625 0.711576 0.431972 0.043 Uiso 1 1 calc R U . . .
H31B H 0.097409 0.594801 0.439089 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8284(3) 1.0410(2) 0.20132(17) 0.0350(5) Uani 1 1 d . . . . .
H10A H 0.874836 1.084875 0.165468 0.042 Uiso 1 1 calc R U . . .
H10B H 0.849435 0.973975 0.197692 0.042 Uiso 1 1 calc R U . . .
C24 C -0.1300(3) 0.3096(2) 0.15053(18) 0.0411(6) Uani 1 1 d . . . . .
H24A H -0.128766 0.326432 0.093229 0.049 Uiso 1 1 calc R U . . .
H24B H -0.153062 0.230901 0.144339 0.049 Uiso 1 1 calc R U . . .
C2 C 0.4380(3) 0.6049(2) 0.06229(16) 0.0378(6) Uani 1 1 d . . . . .
H2 H 0.471168 0.603934 0.013569 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3473(2) 0.5217(2) 0.25586(16) 0.0319(5) Uani 1 1 d . . . . .
H19A H 0.438512 0.543038 0.303162 0.038 Uiso 1 1 calc R U . . .
H19B H 0.301109 0.442145 0.242071 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8542(3) 0.7275(2) 0.42669(19) 0.0402(6) Uani 1 1 d . . . . .
H35 H 0.941867 0.717700 0.446046 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7941(3) 0.7600(2) 0.48623(18) 0.0390(6) Uani 1 1 d . . . . .
H36 H 0.840289 0.771370 0.546991 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0171(3) 0.3701(2) 0.2183(2) 0.0425(6) Uani 1 1 d . . . . .
H25A H 0.018375 0.350996 0.275165 0.051 Uiso 1 1 calc R U . . .
H25B H 0.088698 0.349350 0.199221 0.051 Uiso 1 1 calc R U . . .
C17 C 0.3396(3) 1.0593(2) 0.21935(18) 0.0412(6) Uani 1 1 d . . . . .
H17A H 0.326800 1.029790 0.270615 0.049 Uiso 1 1 calc R U . . .
H17B H 0.438263 1.110602 0.235997 0.049 Uiso 1 1 calc R U . . .
C23 C -0.2440(3) 0.3402(3) 0.1764(2) 0.0451(7) Uani 1 1 d . . . . .
H23A H -0.336142 0.302728 0.129765 0.054 Uiso 1 1 calc R U . . .
H23B H -0.252361 0.316563 0.230561 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2833(3) 0.5792(3) 0.58677(18) 0.0443(6) Uani 1 1 d . . . . .
H29A H 0.188456 0.527129 0.580058 0.053 Uiso 1 1 calc R U . . .
H29B H 0.338228 0.602379 0.649766 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3308(3) 1.0122(3) 0.06402(18) 0.0430(6) Uani 1 1 d . . . . .
H13A H 0.311072 0.952339 0.014857 0.052 Uiso 1 1 calc R U . . .
H13B H 0.429588 1.062123 0.077822 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2680(3) 0.6767(3) 0.55259(18) 0.0446(7) Uani 1 1 d . . . . .
H30A H 0.362622 0.733468 0.567111 0.054 Uiso 1 1 calc R U . . .
H30B H 0.211632 0.706144 0.581282 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2299(4) 1.0724(3) 0.0374(2) 0.0540(8) Uani 1 1 d . . . . .
H14A H 0.246163 1.103999 -0.012443 0.065 Uiso 1 1 calc R U . . .
H14B H 0.131108 1.020665 0.018073 0.065 Uiso 1 1 calc R U . . .
C22 C -0.2089(3) 0.4604(3) 0.1909(2) 0.0482(7) Uani 1 1 d . . . . .
H22A H -0.279291 0.479118 0.212962 0.058 Uiso 1 1 calc R U . . .
H22B H -0.214032 0.482501 0.134686 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2509(4) 1.1621(3) 0.1127(2) 0.0628(10) Uani 1 1 d . . . . .
H15A H 0.345414 1.218900 0.126891 0.075 Uiso 1 1 calc R U . . .
H15B H 0.179124 1.195204 0.094694 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2383(4) 1.1188(3) 0.1933(2) 0.0570(9) Uani 1 1 d . . . . .
H16A H 0.140067 1.068896 0.181413 0.068 Uiso 1 1 calc R U . . .
H16B H 0.259660 1.179422 0.242277 0.068 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'
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
0 -7 7 0.0292
6 -2 0 0.0357
1 7 -7 0.0357
-6 2 0 0.0225
-3 -5 0 0.0234
4 -3 -9 0.0160
4 5 -1 0.0243
-4 3 9 0.0402
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 Fe1 P2 161.55(3) . . ?
O1 Fe1 P2 83.75(5) . . ?
O1 Fe1 P1 95.03(5) . . ?
N2 Fe1 P2 101.18(6) . . ?
N2 Fe1 P1 97.16(6) . . ?
N2 Fe1 O1 87.54(7) . . ?
N2 Fe1 N1 176.32(8) . . ?
N3 Fe1 P2 94.61(6) . . ?
N3 Fe1 P1 89.99(6) . . ?
N3 Fe1 O1 168.82(7) . . ?
N3 Fe1 N2 81.91(8) . . ?
N3 Fe1 N1 94.65(8) . . ?
N1 Fe1 P2 80.35(6) . . ?
N1 Fe1 P1 81.47(6) . . ?
N1 Fe1 O1 95.97(7) . . ?
C26 P2 Fe1 117.18(8) . . ?
C26 P2 C20 112.77(12) . . ?
C26 P2 C19 104.16(11) . . ?
C20 P2 Fe1 115.96(9) . . ?
C19 P2 Fe1 100.22(9) . . ?
C19 P2 C20 103.81(11) . . ?
C6 P1 Fe1 117.88(8) . . ?
C6 P1 C5 102.53(11) . . ?
C6 P1 C18 110.72(12) . . ?
C5 P1 Fe1 99.82(9) . . ?
C5 P1 C18 105.41(12) . . ?
C18 P1 Fe1 117.64(8) . . ?
C32 O1 Fe1 139.98(15) . . ?
C42 N2 Fe1 115.80(15) . . ?
C38 N2 Fe1 126.46(15) . . ?
C38 N2 C42 117.72(19) . . ?
C43 N3 Fe1 115.68(15) . . ?
C47 N3 Fe1 127.18(15) . . ?
C47 N3 C43 117.11(19) . . ?
C4 N1 Fe1 125.96(16) . . ?
C1 N1 Fe1 125.41(18) . . ?
C1 N1 C4 108.2(2) . . ?
N3 C43 C42 113.32(19) . . ?
N3 C43 C44 121.8(2) . . ?
C44 C43 C42 124.9(2) . . ?
N2 C42 C43 113.26(19) . . ?
N2 C42 C41 121.8(2) . . ?
C41 C42 C43 125.0(2) . . ?
N3 C47 H47 118.4 . . ?
N3 C47 C46 123.1(2) . . ?
C46 C47 H47 118.4 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
O1 C32 C33 125.4(2) . . ?
O1 C32 C37 118.1(2) . . ?
C37 C32 C33 116.6(2) . . ?
N2 C38 H38 118.7 . . ?
N2 C38 C39 122.7(2) . . ?
C39 C38 H38 118.7 . . ?
P1 C6 H6 104.5 . . ?
C11 C6 P1 117.43(16) . . ?
C11 C6 H6 104.5 . . ?
C11 C6 C7 109.7(2) . . ?
C7 C6 P1 114.58(16) . . ?
C7 C6 H6 104.5 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.5(2) . . ?
C40 C39 H39 120.3 . . ?
P2 C26 H26 104.3 . . ?
C27 C26 P2 117.91(18) . . ?
C27 C26 H26 104.3 . . ?
C27 C26 C31 109.3(2) . . ?
C31 C26 P2 114.94(17) . . ?
C31 C26 H26 104.3 . . ?
N1 C4 C3 108.7(2) . . ?
N1 C4 C19 116.8(2) . . ?
C3 C4 C19 134.0(2) . . ?
C32 C37 H37 119.1 . . ?
C36 C37 C32 121.8(2) . . ?
C36 C37 H37 119.1 . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.6(2) . . ?
C41 C40 H40 120.7 . . ?
N1 C1 C5 116.4(2) . . ?
N1 C1 C2 109.2(2) . . ?
C2 C1 C5 134.4(2) . . ?
C47 C46 H46 120.2 . . ?
C47 C46 C45 119.5(2) . . ?
C45 C46 H46 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 120.0 . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(2) . . ?
C35 C34 H34 119.0 . . ?
P2 C20 H20 104.6 . . ?
C21 C20 P2 111.95(17) . . ?
C21 C20 H20 104.6 . . ?
C25 C20 P2 119.92(18) . . ?
C25 C20 H20 104.6 . . ?
C25 C20 C21 109.6(2) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 C46 118.3(2) . . ?
C44 C45 H45 120.8 . . ?
P1 C5 H5A 110.5 . . ?
P1 C5 H5B 110.5 . . ?
C1 C5 P1 106.25(16) . . ?
C1 C5 H5A 110.5 . . ?
C1 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
P1 C18 H18 105.0 . . ?
C17 C18 P1 113.18(18) . . ?
C17 C18 H18 105.0 . . ?
C13 C18 P1 117.71(18) . . ?
C13 C18 H18 105.0 . . ?
C13 C18 C17 109.7(2) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(2) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C26 C27 C28 109.0(2) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C6 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C6 C11 C10 109.4(2) . . ?
H11A C11 H11B 108.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C9 C8 C7 111.8(2) . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C6 C7 C8 109.55(19) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 C20 111.5(2) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.2(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C4 C3 H3 126.4 . . ?
C4 C3 C2 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C30 C31 C26 110.1(2) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 111.9(2) . . ?
C1 C2 C3 106.7(2) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 H2 126.6 . . ?
P2 C19 H19A 110.4 . . ?
P2 C19 H19B 110.4 . . ?
C4 C19 P2 106.44(16) . . ?
C4 C19 H19A 110.4 . . ?
C4 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(2) . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C20 C25 C24 108.8(2) . . ?
C20 C25 H25A 109.9 . . ?
C20 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 C18 110.8(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 C24 110.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.0(2) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C18 C13 H13A 109.6 . . ?
C18 C13 H13B 109.6 . . ?
C18 C13 C14 110.4(2) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 C31 110.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.6(3) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 C21 111.1(2) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.2(3) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
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 P2 2.3019(7) . ?
Fe1 P1 2.2910(7) . ?
Fe1 O1 1.9952(16) . ?
Fe1 N2 1.9378(19) . ?
Fe1 N3 1.9331(19) . ?
Fe1 N1 1.9495(19) . ?
P2 C26 1.844(2) . ?
P2 C20 1.853(2) . ?
P2 C19 1.848(2) . ?
P1 C6 1.846(2) . ?
P1 C5 1.851(2) . ?
P1 C18 1.853(3) . ?
O1 C32 1.320(3) . ?
N2 C42 1.363(3) . ?
N2 C38 1.357(3) . ?
N3 C43 1.369(3) . ?
N3 C47 1.360(3) . ?
N1 C4 1.371(3) . ?
N1 C1 1.369(3) . ?
C43 C42 1.457(3) . ?
C43 C44 1.396(3) . ?
C42 C41 1.391(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.416(3) . ?
C33 C34 1.389(3) . ?
C32 C37 1.413(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(3) . ?
C6 H6 1.0000 . ?
C6 C11 1.529(3) . ?
C6 C7 1.536(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.525(4) . ?
C26 C31 1.541(3) . ?
C4 C3 1.386(3) . ?
C4 C19 1.494(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(3) . ?
C1 C5 1.498(4) . ?
C1 C2 1.384(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.539(3) . ?
C20 C25 1.513(4) . ?
C45 H45 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C17 1.533(4) . ?
C18 C13 1.532(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.521(4) . ?
C9 C10 1.534(4) . ?
C41 H41 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.530(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.536(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.523(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(4) . ?
C24 C23 1.527(4) . ?
C2 H2 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.528(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.507(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.521(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
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 P2 C26 C27 -158.52(15) . . . . ?
Fe1 P2 C26 C31 70.3(2) . . . . ?
Fe1 P2 C20 C21 -79.2(2) . . . . ?
Fe1 P2 C20 C25 150.30(19) . . . . ?
Fe1 P2 C19 C4 -31.31(17) . . . . ?
Fe1 P1 C6 C11 166.41(16) . . . . ?
Fe1 P1 C6 C7 -62.7(2) . . . . ?
Fe1 P1 C5 C1 -32.46(16) . . . . ?
Fe1 P1 C18 C17 79.7(2) . . . . ?
Fe1 P1 C18 C13 -150.61(19) . . . . ?
Fe1 O1 C32 C33 22.0(4) . . . . ?
Fe1 O1 C32 C37 -158.33(19) . . . . ?
Fe1 N2 C42 C43 1.1(3) . . . . ?
Fe1 N2 C42 C41 -178.33(18) . . . . ?
Fe1 N2 C38 C39 177.30(18) . . . . ?
Fe1 N3 C43 C42 1.8(3) . . . . ?
Fe1 N3 C43 C44 -176.56(19) . . . . ?
Fe1 N3 C47 C46 176.49(19) . . . . ?
Fe1 N1 C4 C3 -172.63(16) . . . . ?
Fe1 N1 C4 C19 0.3(3) . . . . ?
Fe1 N1 C1 C5 -7.7(3) . . . . ?
Fe1 N1 C1 C2 172.98(16) . . . . ?
P2 C26 C27 C28 165.30(17) . . . . ?
P2 C26 C31 C30 -164.61(19) . . . . ?
P2 C20 C21 C22 165.7(2) . . . . ?
P2 C20 C25 C24 -169.49(18) . . . . ?
P1 C6 C11 C10 -164.91(18) . . . . ?
P1 C6 C7 C8 165.21(18) . . . . ?
P1 C18 C17 C16 -167.9(2) . . . . ?
P1 C18 C13 C14 170.9(2) . . . . ?
O1 C32 C37 C36 -177.8(2) . . . . ?
N2 C42 C41 C40 0.2(4) . . . . ?
N2 C38 C39 C40 1.5(4) . . . . ?
N3 C43 C42 N2 -1.9(3) . . . . ?
N3 C43 C42 C41 177.5(2) . . . . ?
N3 C43 C44 C45 -0.6(4) . . . . ?
N3 C47 C46 C45 0.2(4) . . . . ?
N1 C4 C3 C2 -0.3(3) . . . . ?
N1 C4 C19 P2 23.3(2) . . . . ?
N1 C1 C5 P1 28.4(2) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
C43 N3 C47 C46 -1.4(4) . . . . ?
C43 C42 C41 C40 -179.1(2) . . . . ?
C43 C44 C45 C46 -0.7(4) . . . . ?
C42 N2 C38 C39 -1.1(3) . . . . ?
C42 C43 C44 C45 -178.8(2) . . . . ?
C47 N3 C43 C42 179.9(2) . . . . ?
C47 N3 C43 C44 1.5(3) . . . . ?
C47 C46 C45 C44 0.9(4) . . . . ?
C33 C32 C37 C36 1.9(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C32 C37 C36 C35 -0.8(4) . . . . ?
C38 N2 C42 C43 179.6(2) . . . . ?
C38 N2 C42 C41 0.2(3) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C6 P1 C5 C1 89.18(17) . . . . ?
C6 P1 C18 C17 -60.0(2) . . . . ?
C6 P1 C18 C13 69.7(2) . . . . ?
C6 C11 C10 C9 -58.0(3) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C26 P2 C20 C21 59.9(2) . . . . ?
C26 P2 C20 C25 -70.6(2) . . . . ?
C26 P2 C19 C4 -152.92(16) . . . . ?
C26 C27 C28 C29 58.6(3) . . . . ?
C26 C31 C30 C29 -56.0(3) . . . . ?
C4 N1 C1 C5 179.68(19) . . . . ?
C4 N1 C1 C2 0.4(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C1 N1 C4 C3 -0.1(3) . . . . ?
C1 N1 C4 C19 172.8(2) . . . . ?
C44 C43 C42 N2 176.5(2) . . . . ?
C44 C43 C42 C41 -4.2(4) . . . . ?
C34 C33 C32 O1 178.6(2) . . . . ?
C34 C33 C32 C37 -1.1(4) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C20 P2 C26 C27 63.0(2) . . . . ?
C20 P2 C26 C31 -68.3(2) . . . . ?
C20 P2 C19 C4 88.85(18) . . . . ?
C20 C21 C22 C23 55.7(3) . . . . ?
C5 P1 C6 C11 58.0(2) . . . . ?
C5 P1 C6 C7 -171.07(19) . . . . ?
C5 P1 C18 C17 -170.14(19) . . . . ?
C5 P1 C18 C13 -40.5(2) . . . . ?
C5 C1 C2 C3 -179.7(3) . . . . ?
C18 P1 C6 C11 -54.0(2) . . . . ?
C18 P1 C6 C7 76.9(2) . . . . ?
C18 P1 C5 C1 -154.89(16) . . . . ?
C18 C17 C16 C15 -57.1(4) . . . . ?
C18 C13 C14 C15 56.3(4) . . . . ?
C9 C8 C7 C6 55.3(3) . . . . ?
C27 C26 C31 C30 60.2(3) . . . . ?
C27 C28 C29 C30 -55.2(3) . . . . ?
C11 C6 C7 C8 -60.2(3) . . . . ?
C8 C9 C10 C11 53.6(3) . . . . ?
C7 C6 C11 C10 62.0(3) . . . . ?
C21 C20 C25 C24 59.0(3) . . . . ?
C28 C29 C30 C31 53.6(3) . . . . ?
C3 C4 C19 P2 -166.1(2) . . . . ?
C31 C26 C27 C28 -61.0(3) . . . . ?
C10 C9 C8 C7 -52.4(3) . . . . ?
C24 C23 C22 C21 -53.8(3) . . . . ?
C2 C1 C5 P1 -152.5(2) . . . . ?
C19 P2 C26 C27 -48.9(2) . . . . ?
C19 P2 C26 C31 179.86(19) . . . . ?
C19 P2 C20 C21 171.98(19) . . . . ?
C19 P2 C20 C25 41.5(2) . . . . ?
C19 C4 C3 C2 -171.4(3) . . . . ?
C25 C20 C21 C22 -58.7(3) . . . . ?
C25 C24 C23 C22 56.1(3) . . . . ?
C17 C18 C13 C14 -57.8(3) . . . . ?
C23 C24 C25 C20 -58.7(3) . . . . ?
C13 C18 C17 C16 58.5(3) . . . . ?
C13 C14 C15 C16 -54.5(4) . . . . ?
C14 C15 C16 C17 54.7(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
-0.2055 -7.0227 7.1031 0.1825 0.7521 0.6333
6.4799 -1.8891 0.2041 0.1560 0.6556 -0.7388
1.0315 6.7727 -7.0678 -0.1624 -0.6675 -0.7267
-6.4904 1.7380 -0.0497 -0.1522 -0.6398 0.7533
-3.4945 -5.2272 0.2399 0.4726 -0.1159 0.8736
3.8290 -3.4150 -8.9829 0.9075 -0.2175 -0.3594
3.9306 4.9159 -1.1889 -0.3814 0.0941 -0.9196
-4.3092 2.7868 9.1017 -0.8566 0.2050 0.4736
