#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:12:20 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709876.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_7709876
loop_
_publ_author_name
'Esarte Palomero, Orhi'
'Jones, Richard A.'
_publ_section_title
;
 Ferrocene Tethered Boramidinate Frustrated Lewis Pairs: Stepwise Capture
 of CO2 and CO
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00691J
_journal_year                    2022
_chemical_formula_moiety         'C48 H67 B2 Fe N4'
_chemical_formula_sum            'C48 H67 B2 Fe N4'
_chemical_formula_weight         777.52
_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             2018-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.457(5)
_cell_angle_beta                 91.662(5)
_cell_angle_gamma                90.120(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8547(6)
_cell_length_b                   16.8578(13)
_cell_length_c                   18.2501(9)
_cell_measurement_reflns_used    3281
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      74.6610
_cell_measurement_theta_min      3.2000
_cell_volume                     2050.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  26.00   1.00   11.00    --  -42.67  57.00 -30.00   93
  2  ω     47.00 133.00   1.00   38.50    --  111.00 -61.00-150.00   86
  3  ω   -111.00 -18.00   1.00   11.00    --  -42.67 -57.00-180.00   93
  4  ω     87.00 114.00   1.00   38.50    --  111.00  77.00 -30.00   27
  5  ω    -25.00  74.00   1.00   11.00    --   42.67 -77.00  60.00   99
  6  ω     93.00 178.00   1.00   38.50    --  111.00  30.00 -60.00   85
  7  ω     40.00  74.00   1.00   38.50    --  111.00-125.00 -90.00   34
  8  ω     39.00 110.00   1.00   38.50    --  111.00-125.00  60.00   71
  9  ω     77.00 117.00   1.00   38.50    --  111.00-125.00 -90.00   40
 10  ω    127.00 178.00   1.00   38.50    --  111.00  77.00 -30.00   51
 11  ω     45.00 138.00   1.00   38.50    --  111.00 -61.00   0.00   93
 12  ω     40.00 117.00   1.00   38.50    --  111.00-125.00-150.00   77
 13  ω    114.00 140.00   1.00   38.50    --  111.00 125.00-150.00   26
 14  ω    150.00 175.00   1.00   38.50    --  111.00 125.00-150.00   25
 15  ω     68.00 175.00   1.00   38.50    --  111.00  15.00  60.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1357311000
_diffrn_orient_matrix_UB_12      0.0732323000
_diffrn_orient_matrix_UB_13      0.0023671000
_diffrn_orient_matrix_UB_21      -0.1706085000
_diffrn_orient_matrix_UB_22      -0.0486877000
_diffrn_orient_matrix_UB_23      0.0217479000
_diffrn_orient_matrix_UB_31      0.0550338000
_diffrn_orient_matrix_UB_32      0.0331285000
_diffrn_orient_matrix_UB_33      0.0840352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13182
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.481
_diffrn_reflns_theta_min         2.695
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_recrystallization_method
'Crystallized from toluene solution at room temperature'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0822
_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)+(0.1327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2153
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6044
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00691j2.cif
_cod_data_source_block           fcada9bbn-fullpt75
_cod_database_code               7709876
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C48H28N8Fe
_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   0.847
_shelx_estimated_absorpt_t_min   0.583
_reflns_odcompleteness_completeness 96.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C46-C47 \\sim C35-C40
 with sigma of 0.02
 C46-C41 \\sim C35-C32
 with sigma of 0.02
 C46-C45 \\sim C35-C36
 with sigma of 0.02
 C49-C44 \\sim C38-C37
 with sigma of 0.02
 C49-C48 \\sim C38-C39
 with sigma of 0.02
 C50-C42 \\sim C31-C34
 with sigma of 0.02
 C50-C43 \\sim C31-C33
 with sigma of 0.02
 C50-C41 \\sim C31-C32
 with sigma of 0.02
 C50-N4 \\sim C31-N1A
 with sigma of 0.02
 C30-N4 \\sim C30-N1A
 with sigma of 0.02
 C44-C43 \\sim C37-C33
 with sigma of 0.02
 C44-C45 \\sim C37-C36
 with sigma of 0.02
 C48-C42 \\sim C39-C34
 with sigma of 0.02
 C48-C47 \\sim C39-C40
 with sigma of 0.02
 C46-C50 \\sim C35-C31
 with sigma of 0.04
 C46-C44 \\sim C35-C37
 with sigma of 0.04
 C46-C48 \\sim C35-C39
 with sigma of 0.04
 C49-C42 \\sim C38-C34
 with sigma of 0.04
 C49-C47 \\sim C38-C40
 with sigma of 0.04
 C49-C43 \\sim C38-C33
 with sigma of 0.04
 C49-C45 \\sim C38-C36
 with sigma of 0.04
 C50-C30 \\sim C31-C30
 with sigma of 0.04
 C50-C44 \\sim C31-C37
 with sigma of 0.04
 C50-C48 \\sim C31-C39
 with sigma of 0.04
 C44-C48 \\sim C37-C39
 with sigma of 0.04
 C42-C47 \\sim C34-C40
 with sigma of 0.04
 C42-C43 \\sim C34-C33
 with sigma of 0.04
 C42-C41 \\sim C34-C32
 with sigma of 0.04
 C42-N4 \\sim C34-N1A
 with sigma of 0.04
 C47-C41 \\sim C40-C32
 with sigma of 0.04
 C47-C45 \\sim C40-C36
 with sigma of 0.04
 C43-C41 \\sim C33-C32
 with sigma of 0.04
 C43-C45 \\sim C33-C36
 with sigma of 0.04
 C43-N4 \\sim C33-N1A
 with sigma of 0.04
 C41-C45 \\sim C32-C36
 with sigma of 0.04
 C41-N4 \\sim C32-N1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C37)=Sof(H37)=Sof(C31)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(N1A)=1-FVAR(1)
 Sof(C46)=Sof(H46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(C44)=Sof(H44)=
 Sof(C48)=Sof(H48)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(N4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C55(H55), C17(H17), C21(H21), C46(H46), C11(H11), C51(H51), C15(H15),
 C13(H13), C44(H44), C48(H48), C35(H35), C39(H39), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C8(H8A,H8B), C23(H23A,H23B), C14(H14A,H14B), C58(H58A,H58B),
 C57(H57A,H57B), C20(H20A,H20B), C56(H56A,H56B), C9(H9A,H9B), C54(H54A,H54B),
 C10(H10A,H10B), C49(H49A,H49B), C53(H53A,H53B), C18(H18A,H18B), C22(H22A,H22B),
  C19(H19A,H19B), C52(H52A,H52B), C12(H12A,H12B), C16(H16A,H16B), C42(H42A,
 H42B), C47(H47A,H47B), C43(H43A,H43B), C41(H41A,H41B), C45(H45A,H45B),
 C32(H32A,H32B), C36(H36A,H36B), C40(H40A,H40B), C38(H38A,H38B), C34(H34A,H34B),
  C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C3(H3), C26(H26), C5(H5), C27(H27), C29(H29), C4(H4), C28(H28)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.266
_oxdiff_exptl_absorpt_empirical_full_min 0.626
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 0.29409(9) 0.62790(4) 0.64015(3) 0.0287(2) Uani 1 1 d . . . . .
N2 N 0.2337(5) 0.6801(2) 0.83997(17) 0.0286(7) Uani 1 1 d . . . . .
N1 N 0.4271(5) 0.56594(19) 0.78717(16) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.1128(5) 0.7715(2) 0.57124(19) 0.0329(7) Uani 1 1 d . . . . .
C1 C 0.4708(5) 0.5950(2) 0.7216(2) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.5143(5) 0.6767(3) 0.7171(2) 0.0314(8) Uani 1 1 d . . . . .
H2 H 0.506340 0.723261 0.755955 0.038 Uiso 1 1 calc R . . . .
C6 C 0.3035(5) 0.6113(2) 0.84177(19) 0.0250(7) Uani 1 1 d . . . . .
H6 H 0.271088 0.588915 0.881878 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5726(5) 0.6735(3) 0.6417(3) 0.0370(10) Uani 1 1 d . . . . .
H3 H 0.611576 0.717961 0.623487 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1072(6) 0.6184(3) 0.5485(2) 0.0340(9) Uani 1 1 d . . . . .
H26 H 0.143228 0.605231 0.498421 0.041 Uiso 1 1 calc R . . . .
C25 C 0.0934(5) 0.6979(3) 0.5954(2) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.4961(6) 0.5421(3) 0.6481(2) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.474094 0.486026 0.634654 0.038 Uiso 1 1 calc R . . . .
C7 C 0.1103(6) 0.7224(2) 0.9014(2) 0.0303(8) Uani 1 1 d . . . . .
C24 C 0.8837(6) 0.4652(3) 0.8115(2) 0.0348(9) Uani 1 1 d . . . . .
H24A H 0.991577 0.434747 0.785690 0.042 Uiso 1 1 calc R . . . .
H24B H 0.920435 0.522431 0.823471 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0704(6) 0.6781(3) 0.9652(2) 0.0338(9) Uani 1 1 d . . . . .
H8A H 0.006909 0.625953 0.944004 0.041 Uiso 1 1 calc R . . . .
H8B H 0.192987 0.667814 0.989109 0.041 Uiso 1 1 calc R . . . .
C27 C 0.0551(7) 0.5621(3) 0.5931(3) 0.0444(11) Uani 1 1 d . . . . .
H27 H 0.048542 0.505606 0.576326 0.053 Uiso 1 1 calc R . . . .
C29 C 0.0406(6) 0.6908(3) 0.6692(2) 0.0385(10) Uani 1 1 d . . . . .
H29 H 0.025698 0.733701 0.711027 0.046 Uiso 1 1 calc R . . . .
C55 C -0.1704(6) 0.7282(3) 0.4670(2) 0.0313(8) Uani 1 1 d . . . . .
H55 H -0.181793 0.681274 0.489749 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7037(6) 0.4530(2) 0.7568(2) 0.0289(8) Uani 1 1 d . . . . .
H17 H 0.729453 0.479522 0.715587 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5612(6) 0.5917(3) 0.5996(2) 0.0383(10) Uani 1 1 d . . . . .
H4 H 0.590898 0.573301 0.549083 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8560(7) 0.4389(3) 0.8857(2) 0.0425(11) Uani 1 1 d . . . . .
H23A H 0.860102 0.379825 0.875772 0.051 Uiso 1 1 calc R . . . .
H23B H 0.963872 0.460233 0.920333 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0154(6) 0.6071(4) 0.6669(3) 0.0493(13) Uani 1 1 d . . . . .
H28 H -0.020903 0.585249 0.706832 0.059 Uiso 1 1 calc R . . . .
C14 C 0.0392(8) 0.8122(3) 1.0584(2) 0.0446(11) Uani 1 1 d . . . . .
H14A H 0.162595 0.803384 1.082542 0.054 Uiso 1 1 calc R . . . .
H14B H -0.042649 0.844725 1.096241 0.054 Uiso 1 1 calc R . . . .
C58 C -0.1658(8) 0.9118(3) 0.4882(3) 0.0489(12) Uani 1 1 d . . . . .
H58A H -0.169672 0.934760 0.542033 0.059 Uiso 1 1 calc R . . . .
H58B H -0.159917 0.956728 0.463440 0.059 Uiso 1 1 calc R . . . .
C57 C -0.3534(7) 0.8636(3) 0.4627(3) 0.0440(11) Uani 1 1 d . . . . .
H57A H -0.370831 0.856487 0.408569 0.053 Uiso 1 1 calc R . . . .
H57B H -0.462404 0.895301 0.486202 0.053 Uiso 1 1 calc R . . . .
C21 C 0.4818(6) 0.4540(3) 0.8692(2) 0.0363(9) Uani 1 1 d . . . . .
H21 H 0.369189 0.480516 0.896246 0.044 Uiso 1 1 calc R . . . .
C46 C 0.687(3) 0.9778(11) 0.7921(10) 0.050(6) Uani 0.572(6) 1 d D . P A 1
H46 H 0.814232 0.961547 0.809425 0.060 Uiso 0.572(6) 1 calc R . P A 1
C11 C -0.2209(8) 0.7892(4) 0.9238(2) 0.0505(14) Uani 1 1 d . . . . .
H11 H -0.345753 0.797898 0.899435 0.061 Uiso 1 1 calc R . . . .
C20 C 0.4299(7) 0.3632(3) 0.8346(3) 0.0470(11) Uani 1 1 d . . . . .
H20A H 0.418462 0.335644 0.875406 0.056 Uiso 1 1 calc R . . . .
H20B H 0.302840 0.360692 0.809299 0.056 Uiso 1 1 calc R . . . .
C56 C -0.3589(6) 0.7798(3) 0.4813(2) 0.0381(10) Uani 1 1 d . . . . .
H56A H -0.465221 0.748425 0.451906 0.046 Uiso 1 1 calc R . . . .
H56B H -0.389421 0.787379 0.534013 0.046 Uiso 1 1 calc R . . . .
C9 C 0.2049(7) 0.8054(3) 0.9369(3) 0.0402(10) Uani 1 1 d . . . . .
H9A H 0.228900 0.834194 0.897833 0.048 Uiso 1 1 calc R . . . .
H9B H 0.329575 0.797049 0.960427 0.048 Uiso 1 1 calc R . . . .
C54 C -0.1228(7) 0.6979(3) 0.3831(2) 0.0441(11) Uani 1 1 d . . . . .
H54A H -0.011629 0.661765 0.379138 0.053 Uiso 1 1 calc R . . . .
H54B H -0.233036 0.666319 0.356936 0.053 Uiso 1 1 calc R . . . .
C51 C 0.0230(7) 0.8606(3) 0.4714(4) 0.0493(12) Uani 1 1 d . . . . .
H51 H 0.134455 0.893863 0.496007 0.059 Uiso 1 1 calc R . . . .
C10 C -0.0885(7) 0.7373(3) 0.8657(2) 0.0416(11) Uani 1 1 d . . . . .
H10A H -0.068120 0.764666 0.825247 0.050 Uiso 1 1 calc R . . . .
H10B H -0.152015 0.685265 0.844063 0.050 Uiso 1 1 calc R . . . .
C49 C 0.396(3) 1.1007(10) 0.7921(9) 0.040(4) Uani 0.572(6) 1 d D . P A 1
H49A H 0.271542 1.120229 0.776772 0.048 Uiso 0.572(6) 1 calc R . P A 1
H49B H 0.463136 1.146122 0.825862 0.048 Uiso 0.572(6) 1 calc R . P A 1
C53 C -0.0771(8) 0.7661(4) 0.3439(3) 0.0575(16) Uani 1 1 d . . . . .
H53A H -0.023052 0.742396 0.295195 0.069 Uiso 1 1 calc R . . . .
H53B H -0.197860 0.792801 0.335020 0.069 Uiso 1 1 calc R . . . .
C18 C 0.6484(7) 0.3636(3) 0.7231(3) 0.0447(11) Uani 1 1 d . . . . .
H18A H 0.548117 0.361826 0.684117 0.054 Uiso 1 1 calc R . . . .
H18B H 0.761895 0.336010 0.699009 0.054 Uiso 1 1 calc R . . . .
C22 C 0.6635(7) 0.4680(3) 0.9237(2) 0.0426(11) Uani 1 1 d . . . . .
H22A H 0.675279 0.525827 0.947012 0.051 Uiso 1 1 calc R . . . .
H22B H 0.642914 0.439741 0.963512 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5748(8) 0.3161(3) 0.7785(4) 0.0521(13) Uani 1 1 d . . . . .
H19A H 0.685789 0.301107 0.806412 0.063 Uiso 1 1 calc R . . . .
H19B H 0.512491 0.266176 0.750298 0.063 Uiso 1 1 calc R . . . .
C52 C 0.0644(8) 0.8295(4) 0.3880(4) 0.0642(18) Uani 1 1 d . . . . .
H52A H 0.064748 0.875666 0.364755 0.077 Uiso 1 1 calc R . . . .
H52B H 0.194317 0.806527 0.383908 0.077 Uiso 1 1 calc R . . . .
C15 C 0.0745(8) 0.8573(3) 0.9962(3) 0.0452(11) Uani 1 1 d . . . . .
H15 H 0.138777 0.909882 1.017950 0.054 Uiso 1 1 calc R . . . .
C13 C -0.0603(7) 0.7303(3) 1.0241(2) 0.0389(10) Uani 1 1 d . . . . .
H13 H -0.083875 0.701713 1.064057 0.047 Uiso 1 1 calc R . . . .
C50 C 0.3860(19) 0.9268(6) 0.7129(5) 0.035(2) Uani 0.572(6) 1 d D . P A 1
C12 C -0.2561(7) 0.7450(4) 0.9864(3) 0.0480(12) Uani 1 1 d . . . . .
H12A H -0.321270 0.693186 0.965545 0.058 Uiso 1 1 calc R . . . .
H12B H -0.339630 0.777550 1.023648 0.058 Uiso 1 1 calc R . . . .
C16 C -0.1212(9) 0.8716(3) 0.9574(3) 0.0553(15) Uani 1 1 d . . . . .
H16A H -0.205031 0.905178 0.993807 0.066 Uiso 1 1 calc R . . . .
H16B H -0.098026 0.899867 0.917805 0.066 Uiso 1 1 calc R . . . .
C30 C 0.2269(7) 0.8342(4) 0.6179(3) 0.066(2) Uani 1 1 d D . . . .
B1 B 0.5260(6) 0.4967(3) 0.8024(2) 0.0252(8) Uani 1 1 d . . . . .
B2 B 0.0002(7) 0.7852(3) 0.5081(3) 0.0334(10) Uani 1 1 d . . . . .
C44 C 0.3600(14) 1.0332(5) 0.8335(4) 0.0322(18) Uani 0.572(6) 1 d D . P A 1
H44 H 0.278920 1.053826 0.877061 0.039 Uiso 0.572(6) 1 calc R . P A 1
C48 C 0.5160(14) 1.0699(5) 0.7237(4) 0.0360(19) Uani 0.572(6) 1 d D . P A 1
H48 H 0.534640 1.113409 0.697060 0.043 Uiso 0.572(6) 1 calc R . P A 1
C42 C 0.4138(11) 0.9972(5) 0.6716(4) 0.0374(18) Uani 0.572(6) 1 d D . P A 1
H42A H 0.490779 0.977974 0.627286 0.045 Uiso 0.572(6) 1 calc R . P A 1
H42B H 0.287512 1.013735 0.655232 0.045 Uiso 0.572(6) 1 calc R . P A 1
C47 C 0.7151(12) 1.0431(6) 0.7503(5) 0.0356(18) Uani 0.572(6) 1 d D . P A 1
H47A H 0.795241 1.022758 0.707125 0.043 Uiso 0.572(6) 1 calc R . P A 1
H47B H 0.781961 1.089438 0.782902 0.043 Uiso 0.572(6) 1 calc R . P A 1
C43 C 0.2583(11) 0.9612(5) 0.7803(4) 0.0388(19) Uani 0.572(6) 1 d D . P A 1
H43A H 0.134392 0.978491 0.762569 0.047 Uiso 0.572(6) 1 calc R . P A 1
H43B H 0.232544 0.918970 0.807007 0.047 Uiso 0.572(6) 1 calc R . P A 1
C41 C 0.5865(12) 0.9040(5) 0.7396(5) 0.044(2) Uani 0.572(6) 1 d D . P A 1
H41A H 0.666591 0.883874 0.696354 0.053 Uiso 0.572(6) 1 calc R . P A 1
H41B H 0.572306 0.860651 0.766013 0.053 Uiso 0.572(6) 1 calc R . P A 1
C45 C 0.5577(14) 1.0071(6) 0.8599(5) 0.041(2) Uani 0.572(6) 1 d D . P A 1
H45A H 0.539759 0.963557 0.885735 0.050 Uiso 0.572(6) 1 calc R . P A 1
H45B H 0.620321 1.052808 0.895067 0.050 Uiso 0.572(6) 1 calc R . P A 1
N4 N 0.2997(10) 0.8475(4) 0.6713(4) 0.0379(16) Uani 0.572(6) 1 d D . P A 1
C32 C 0.3669(14) 0.9159(6) 0.7744(5) 0.032(2) Uani 0.428(6) 1 d D . P A 2
H32A H 0.242605 0.916037 0.798528 0.039 Uiso 0.428(6) 1 calc R . P A 2
H32B H 0.411499 0.859944 0.760208 0.039 Uiso 0.428(6) 1 calc R . P A 2
C35 C 0.5166(16) 0.9679(7) 0.8301(6) 0.036(2) Uani 0.428(6) 1 d D . P A 2
H35 H 0.533703 0.945350 0.874693 0.043 Uiso 0.428(6) 1 calc R . P A 2
C36 C 0.4387(19) 1.0549(7) 0.8533(6) 0.035(3) Uani 0.428(6) 1 d D . P A 2
H36A H 0.314676 1.054439 0.877423 0.042 Uiso 0.428(6) 1 calc R . P A 2
H36B H 0.529598 1.088571 0.889175 0.042 Uiso 0.428(6) 1 calc R . P A 2
C40 C 0.708(3) 0.9681(13) 0.7924(9) 0.027(5) Uani 0.428(6) 1 d D . P A 2
H40A H 0.755929 0.912714 0.777882 0.033 Uiso 0.428(6) 1 calc R . P A 2
H40B H 0.802430 1.000275 0.827681 0.033 Uiso 0.428(6) 1 calc R . P A 2
C39 C 0.6871(14) 1.0034(7) 0.7223(6) 0.034(2) Uani 0.428(6) 1 d D . P A 2
H39 H 0.813728 1.004313 0.698883 0.041 Uiso 0.428(6) 1 calc R . P A 2
C38 C 0.6063(18) 1.0881(7) 0.7450(6) 0.037(2) Uani 0.428(6) 1 d D . P A 2
H38A H 0.588064 1.109696 0.700482 0.044 Uiso 0.428(6) 1 calc R . P A 2
H38B H 0.700162 1.122916 0.778548 0.044 Uiso 0.428(6) 1 calc R . P A 2
C37 C 0.412(3) 1.0905(12) 0.7844(10) 0.043(7) Uani 0.428(6) 1 d D U P A 2
H37 H 0.365335 1.146685 0.799209 0.052 Uiso 0.428(6) 1 calc R . P A 2
C31 C 0.3406(14) 0.9501(7) 0.7032(6) 0.024(3) Uani 0.428(6) 1 d D . P A 2
C34 C 0.5399(13) 0.9500(6) 0.6667(5) 0.033(2) Uani 0.428(6) 1 d D . P A 2
H34A H 0.525805 0.970879 0.621590 0.040 Uiso 0.428(6) 1 calc R . P A 2
H34B H 0.587764 0.894656 0.652243 0.040 Uiso 0.428(6) 1 calc R . P A 2
C33 C 0.2671(13) 1.0374(6) 0.7281(5) 0.033(2) Uani 0.428(6) 1 d D . P A 2
H33A H 0.141677 1.037129 0.751313 0.040 Uiso 0.428(6) 1 calc R . P A 2
H33B H 0.249149 1.060441 0.684356 0.040 Uiso 0.428(6) 1 calc R . P A 2
N1A N 0.1960(9) 0.8988(4) 0.6494(3) 0.0185(15) Uani 0.428(6) 1 d D . P A 2
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0269
0 0 1 0.0269
0 -1 0 0.0787
0 1 0 0.0787
-2 1 1 0.0266
2 -1 -1 0.0266
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
C1 Fe1 C25 157.12(16) . . ?
C2 Fe1 C1 40.50(16) . . ?
C2 Fe1 C25 123.80(17) . . ?
C3 Fe1 C1 68.06(15) . . ?
C3 Fe1 C2 40.71(17) . . ?
C3 Fe1 C25 111.41(17) . . ?
C3 Fe1 C29 128.3(2) . . ?
C26 Fe1 C1 160.50(18) . . ?
C26 Fe1 C2 157.44(17) . . ?
C26 Fe1 C3 121.79(17) . . ?
C26 Fe1 C25 40.03(18) . . ?
C26 Fe1 C29 68.58(17) . . ?
C5 Fe1 C1 41.26(15) . . ?
C5 Fe1 C2 69.22(17) . . ?
C5 Fe1 C3 68.71(18) . . ?
C5 Fe1 C26 123.03(18) . . ?
C5 Fe1 C25 161.48(16) . . ?
C5 Fe1 C29 153.73(18) . . ?
C5 Fe1 C4 41.18(17) . . ?
C5 Fe1 C28 117.5(2) . . ?
C27 Fe1 C1 122.80(18) . . ?
C27 Fe1 C2 160.66(17) . . ?
C27 Fe1 C3 155.4(2) . . ?
C27 Fe1 C26 41.24(18) . . ?
C27 Fe1 C25 67.79(19) . . ?
C27 Fe1 C5 104.0(2) . . ?
C27 Fe1 C29 68.3(2) . . ?
C27 Fe1 C4 118.7(2) . . ?
C27 Fe1 C28 40.8(2) . . ?
C29 Fe1 C1 120.46(15) . . ?
C29 Fe1 C2 109.38(18) . . ?
C29 Fe1 C25 40.59(16) . . ?
C4 Fe1 C1 68.78(15) . . ?
C4 Fe1 C2 68.81(18) . . ?
C4 Fe1 C3 40.5(2) . . ?
C4 Fe1 C26 106.89(17) . . ?
C4 Fe1 C25 126.77(17) . . ?
C4 Fe1 C29 164.6(2) . . ?
C28 Fe1 C1 105.83(16) . . ?
C28 Fe1 C2 124.92(18) . . ?
C28 Fe1 C3 163.6(2) . . ?
C28 Fe1 C26 69.06(17) . . ?
C28 Fe1 C25 67.94(18) . . ?
C28 Fe1 C29 40.4(2) . . ?
C28 Fe1 C4 153.3(2) . . ?
C6 N2 C7 119.5(3) . . ?
C6 N1 C1 119.9(3) . . ?
C6 N1 B1 119.2(3) . . ?
B1 N1 C1 120.4(3) . . ?
C25 N3 B2 121.0(3) . . ?
C30 N3 C25 117.0(4) . . ?
C30 N3 B2 121.5(5) . . ?
N1 C1 Fe1 132.1(3) . . ?
N1 C1 C5 123.5(4) . . ?
C2 C1 Fe1 69.7(2) . . ?
C2 C1 N1 128.1(4) . . ?
C2 C1 C5 108.1(3) . . ?
C5 C1 Fe1 68.1(2) . . ?
Fe1 C2 H2 126.2 . . ?
C1 C2 Fe1 69.8(2) . . ?
C1 C2 H2 126.4 . . ?
C1 C2 C3 107.3(4) . . ?
C3 C2 Fe1 69.2(2) . . ?
C3 C2 H2 126.4 . . ?
N2 C6 N1 124.6(3) . . ?
N2 C6 H6 117.7 . . ?
N1 C6 H6 117.7 . . ?
Fe1 C3 H3 126.9 . . ?
C2 C3 Fe1 70.1(2) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 Fe1 69.1(2) . . ?
C4 C3 C2 108.9(4) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C26 H26 125.4 . . ?
C25 C26 Fe1 71.2(2) . . ?
C25 C26 H26 126.5 . . ?
C25 C26 C27 107.0(4) . . ?
C27 C26 Fe1 68.5(2) . . ?
C27 C26 H26 126.5 . . ?
N3 C25 Fe1 132.3(3) . . ?
N3 C25 C29 126.1(4) . . ?
C26 C25 Fe1 68.8(2) . . ?
C26 C25 N3 125.3(3) . . ?
C26 C25 C29 108.4(4) . . ?
C29 C25 Fe1 68.6(2) . . ?
Fe1 C5 H5 125.1 . . ?
C1 C5 Fe1 70.6(2) . . ?
C1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.6(2) . . ?
C4 C5 C1 107.4(4) . . ?
C4 C5 H5 126.3 . . ?
N2 C7 C8 117.1(3) . . ?
N2 C7 C9 108.1(3) . . ?
N2 C7 C10 107.3(3) . . ?
C9 C7 C8 108.3(3) . . ?
C9 C7 C10 108.3(4) . . ?
C10 C7 C8 107.4(4) . . ?
H24A C24 H24B 107.5 . . ?
C17 C24 H24A 108.4 . . ?
C17 C24 H24B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C23 C24 C17 115.5(4) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C13 C8 C7 110.2(3) . . ?
C13 C8 H8A 109.6 . . ?
C13 C8 H8B 109.6 . . ?
Fe1 C27 H27 125.8 . . ?
C26 C27 Fe1 70.2(2) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 Fe1 69.8(2) . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 H27 125.8 . . ?
Fe1 C29 H29 125.7 . . ?
C25 C29 Fe1 70.8(2) . . ?
C25 C29 H29 126.1 . . ?
C28 C29 Fe1 69.0(3) . . ?
C28 C29 C25 107.8(4) . . ?
C28 C29 H29 126.1 . . ?
C56 C55 H55 109.2 . . ?
C56 C55 B2 106.0(4) . . ?
C54 C55 H55 109.2 . . ?
C54 C55 C56 114.3(3) . . ?
C54 C55 B2 108.9(4) . . ?
B2 C55 H55 109.2 . . ?
C24 C17 H17 108.8 . . ?
C24 C17 B1 107.3(3) . . ?
C18 C17 C24 114.3(4) . . ?
C18 C17 H17 108.8 . . ?
C18 C17 B1 108.8(3) . . ?
B1 C17 H17 108.8 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 70.4(2) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 69.2(2) . . ?
C5 C4 H4 125.9 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C22 C23 C24 113.6(3) . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
Fe1 C28 H28 125.7 . . ?
C27 C28 Fe1 69.4(3) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 Fe1 70.6(2) . . ?
C29 C28 C27 108.2(4) . . ?
C29 C28 H28 125.9 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.4(4) . . ?
H58A C58 H58B 107.6 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C57 C58 C51 114.2(4) . . ?
C51 C58 H58A 108.7 . . ?
C51 C58 H58B 108.7 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
C58 C57 C56 114.3(4) . . ?
H57A C57 H57B 107.6 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C20 C21 H21 108.8 . . ?
C20 C21 C22 114.7(4) . . ?
C20 C21 B1 108.3(4) . . ?
C22 C21 H21 108.8 . . ?
C22 C21 B1 107.3(4) . . ?
B1 C21 H21 108.8 . . ?
C47 C46 H46 109.5 . . ?
C47 C46 C41 109.3(13) . . ?
C47 C46 C45 111.1(12) . . ?
C41 C46 H46 109.5 . . ?
C45 C46 H46 109.5 . . ?
C45 C46 C41 108.0(13) . . ?
C10 C11 H11 109.6 . . ?
C10 C11 C16 109.3(5) . . ?
C12 C11 H11 109.6 . . ?
C12 C11 C10 109.1(4) . . ?
C12 C11 C16 109.4(4) . . ?
C16 C11 H11 109.6 . . ?
C21 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C19 C20 C21 115.8(4) . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C55 C56 H56A 108.1 . . ?
C55 C56 H56B 108.1 . . ?
C57 C56 C55 116.6(4) . . ?
C57 C56 H56A 108.1 . . ?
C57 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.3 . . ?
C7 C9 C15 111.5(4) . . ?
H9A C9 H9B 108.0 . . ?
C15 C9 H9A 109.3 . . ?
C15 C9 H9B 109.3 . . ?
C55 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C53 C54 C55 113.9(4) . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C58 C51 H51 108.7 . . ?
C58 C51 B2 106.7(4) . . ?
C52 C51 C58 115.1(5) . . ?
C52 C51 H51 108.7 . . ?
C52 C51 B2 108.8(4) . . ?
B2 C51 H51 108.7 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
C11 C10 C7 111.5(3) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
H49A C49 H49B 108.1 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C44 110.8(11) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C52 C53 C54 113.7(4) . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 115.8(4) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C23 C22 C21 114.1(4) . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 C20 114.0(4) . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C51 C52 H52A 108.3 . . ?
C51 C52 H52B 108.3 . . ?
C53 C52 C51 115.7(4) . . ?
C53 C52 H52A 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C14 C15 C9 109.2(4) . . ?
C14 C15 H15 109.6 . . ?
C14 C15 C16 110.1(5) . . ?
C9 C15 H15 109.6 . . ?
C9 C15 C16 108.6(4) . . ?
C16 C15 H15 109.6 . . ?
C8 C13 H13 109.3 . . ?
C8 C13 C12 109.5(4) . . ?
C14 C13 C8 110.0(4) . . ?
C14 C13 H13 109.3 . . ?
C14 C13 C12 109.4(4) . . ?
C12 C13 H13 109.3 . . ?
C43 C50 C42 106.3(8) . . ?
C41 C50 C42 108.1(7) . . ?
C41 C50 C43 110.6(7) . . ?
N4 C50 C42 120.0(7) . . ?
N4 C50 C43 108.0(7) . . ?
N4 C50 C41 103.8(9) . . ?
C11 C12 C13 109.8(4) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C11 C16 C15 109.3(4) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N4 C30 N3 139.5(8) . . ?
N1A C30 N3 134.0(5) . . ?
N1 B1 C17 124.8(3) . . ?
N1 B1 C21 125.8(3) . . ?
C17 B1 C21 109.4(3) . . ?
N3 B2 C55 124.5(4) . . ?
N3 B2 C51 125.6(4) . . ?
C55 B2 C51 109.9(4) . . ?
C49 C44 H44 109.8 . . ?
C43 C44 C49 109.7(10) . . ?
C43 C44 H44 109.8 . . ?
C43 C44 C45 110.0(7) . . ?
C45 C44 C49 107.9(11) . . ?
C45 C44 H44 109.8 . . ?
C49 C48 H48 109.9 . . ?
C49 C48 C42 109.8(9) . . ?
C49 C48 C47 108.2(9) . . ?
C42 C48 H48 109.9 . . ?
C42 C48 C47 109.3(7) . . ?
C47 C48 H48 109.9 . . ?
C50 C42 H42A 109.6 . . ?
C50 C42 H42B 109.6 . . ?
C48 C42 C50 110.5(6) . . ?
C48 C42 H42A 109.6 . . ?
C48 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C46 C47 C48 110.0(10) . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C50 C43 H43A 109.6 . . ?
C50 C43 H43B 109.6 . . ?
C44 C43 C50 110.3(6) . . ?
C44 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C46 C41 H41A 109.5 . . ?
C46 C41 H41B 109.5 . . ?
C50 C41 C46 110.8(9) . . ?
C50 C41 H41A 109.5 . . ?
C50 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C44 C45 C46 109.8(9) . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C30 N4 C50 127.6(8) . . ?
H32A C32 H32B 108.1 . . ?
C35 C32 H32A 109.6 . . ?
C35 C32 H32B 109.6 . . ?
C35 C32 C31 110.3(8) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C32 C35 H35 109.7 . . ?
C36 C35 C32 108.2(9) . . ?
C36 C35 H35 109.7 . . ?
C40 C35 C32 109.4(12) . . ?
C40 C35 H35 109.7 . . ?
C40 C35 C36 110.0(13) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 110.1(11) . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C40 H40A 109.4 . . ?
C35 C40 H40B 109.4 . . ?
C35 C40 C39 111.3(13) . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C40 C39 H39 110.5 . . ?
C40 C39 C34 108.2(11) . . ?
C38 C39 C40 108.9(11) . . ?
C38 C39 H39 110.5 . . ?
C38 C39 C34 108.2(9) . . ?
C34 C39 H39 110.5 . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C39 C38 C37 112.6(12) . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C36 C37 C38 109.4(13) . . ?
C36 C37 H37 110.3 . . ?
C36 C37 C33 109.4(14) . . ?
C38 C37 H37 110.3 . . ?
C38 C37 C33 107.0(14) . . ?
C33 C37 H37 110.3 . . ?
C34 C31 C32 108.5(8) . . ?
C33 C31 C32 107.7(8) . . ?
C33 C31 C34 109.8(9) . . ?
N1A C31 C32 109.8(9) . . ?
N1A C31 C34 110.7(8) . . ?
N1A C31 C33 110.3(8) . . ?
C39 C34 H34A 109.6 . . ?
C39 C34 H34B 109.6 . . ?
C31 C34 C39 110.3(7) . . ?
C31 C34 H34A 109.6 . . ?
C31 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C37 C33 H33A 109.5 . . ?
C37 C33 H33B 109.5 . . ?
C31 C33 C37 110.9(10) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C30 N1A C31 122.9(7) . . ?
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 C1 2.066(3) . ?
Fe1 C2 2.065(4) . ?
Fe1 C3 2.053(4) . ?
Fe1 C26 2.053(4) . ?
Fe1 C25 2.084(4) . ?
Fe1 C5 2.031(4) . ?
Fe1 C27 2.030(4) . ?
Fe1 C29 2.055(4) . ?
Fe1 C4 2.036(4) . ?
Fe1 C28 2.035(4) . ?
N2 C6 1.263(5) . ?
N2 C7 1.472(5) . ?
N1 C1 1.434(5) . ?
N1 C6 1.412(4) . ?
N1 B1 1.429(5) . ?
N3 C25 1.418(6) . ?
N3 C30 1.411(6) . ?
N3 B2 1.431(6) . ?
C1 C2 1.430(6) . ?
C1 C5 1.444(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.433(6) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.415(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.416(6) . ?
C26 C27 1.438(6) . ?
C25 C29 1.436(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.430(6) . ?
C7 C8 1.554(5) . ?
C7 C9 1.532(6) . ?
C7 C10 1.540(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C17 1.548(5) . ?
C24 C23 1.536(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C13 1.534(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.412(8) . ?
C55 H55 0.9800 . ?
C55 C56 1.553(6) . ?
C55 C54 1.541(6) . ?
C55 B2 1.569(6) . ?
C17 H17 0.9800 . ?
C17 C18 1.531(6) . ?
C17 B1 1.579(5) . ?
C4 H4 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.536(6) . ?
C28 H28 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.531(7) . ?
C14 C13 1.526(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C57 1.521(7) . ?
C58 C51 1.555(7) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.530(7) . ?
C21 H21 0.9800 . ?
C21 C20 1.550(7) . ?
C21 C22 1.554(7) . ?
C21 B1 1.589(6) . ?
C46 H46 0.9800 . ?
C46 C47 1.49(2) . ?
C46 C41 1.532(18) . ?
C46 C45 1.530(18) . ?
C11 H11 0.9800 . ?
C11 C10 1.531(6) . ?
C11 C12 1.528(7) . ?
C11 C16 1.532(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.533(7) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C15 1.534(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.527(7) . ?
C51 H51 0.9800 . ?
C51 C52 1.524(9) . ?
C51 B2 1.579(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C44 1.529(15) . ?
C49 C48 1.506(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.510(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.524(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.545(7) . ?
C13 H13 0.9800 . ?
C13 C12 1.537(6) . ?
C50 C42 1.561(11) . ?
C50 C43 1.532(12) . ?
C50 C41 1.525(15) . ?
C50 N4 1.488(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C30 N4 1.058(8) . ?
C30 N1A 1.130(8) . ?
C44 H44 0.9800 . ?
C44 C43 1.520(12) . ?
C44 C45 1.525(12) . ?
C48 H48 0.9800 . ?
C48 C42 1.521(11) . ?
C48 C47 1.539(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C35 1.541(14) . ?
C32 C31 1.547(16) . ?
C35 H35 0.9800 . ?
C35 C36 1.530(15) . ?
C35 C40 1.50(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.520(18) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.535(16) . ?
C39 H39 0.9800 . ?
C39 C38 1.503(15) . ?
C39 C34 1.539(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.53(2) . ?
C37 H37 0.9800 . ?
C37 C33 1.535(17) . ?
C31 C34 1.537(13) . ?
C31 C33 1.527(13) . ?
C31 N1A 1.497(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
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
-0.0001 0.0004 -0.9998 -0.0023 -0.0218 -0.0840
0.0001 -0.0004 0.9998 0.0023 0.0218 0.0840
0.0003 -1.0008 0.0008 -0.0733 0.0487 -0.0331
-0.0003 1.0008 -0.0008 0.0733 -0.0487 0.0331
-1.9990 1.0061 1.0034 0.3474 0.3139 0.0076
1.9990 -1.0061 -1.0034 -0.3474 -0.3139 -0.0076
