#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:08:38 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716845.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_7716845
loop_
_publ_author_name
'Hudson, Luke A.'
'Stroek, Wowa'
'Albrecht, Martin'
_publ_section_title
;
 Tailoring C-H amination activity via modification of the
 triazole-derived carbene ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14795
_journal_page_last               14800
_journal_paper_doi               10.1039/d4dt01715c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H44 Fe N6 O2'
_chemical_formula_sum            'C38 H44 Fe N6 O2'
_chemical_formula_weight         672.64
_chemical_name_systematic        LAH070
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1610(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.26012(12)
_cell_length_b                   34.8934(3)
_cell_length_c                   8.50505(8)
_cell_measurement_reflns_used    117086
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.7010
_cell_measurement_theta_min      2.3240
_cell_volume                     3581.37(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -17.00   0.50    3.50    --  -13.54 130.00  95.00  114
  2  ω    -80.00 -22.00   0.50    3.50    --  -13.54 140.00 -91.00  116
  3  ω    -25.00  94.00   0.50    3.50    --   13.07  19.00 150.00  238
  4  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00  90.00  184
  5  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00  30.00   96
  6  ω    -35.00  63.00   0.50    3.50    --  -13.54  57.00 -30.00  196
  7  ω    -94.00   7.00   0.50    3.50    --  -13.54 -38.00-150.00  202
  8  ω    -78.00 -20.00   0.50    3.50    --  -13.54 136.00-142.55  116
  9  ω    -87.00 -42.00   0.50    3.50    --  -13.54-178.00  60.00   90
 10  ω    -78.00 -20.00   0.50    3.50    --  -13.54 136.00 -23.15  116
 11  ω    -90.00   8.00   0.50    3.50    --  -13.54 -57.00 120.00  196
 12  ω    -90.00   8.00   0.50    3.50    --  -13.54 -57.00 -60.00  196
 13  ω    -68.00  28.00   0.50    3.50    --   13.07 -19.00 150.00  192
 14  ω    -62.00  88.00   0.50    3.50    --   13.07   0.00-180.00  300
 15  ω    -75.00 -18.00   0.50    3.50    --  -13.54 132.00  54.38  114
 16  ω    -82.00 -23.00   0.50    3.50    --  -13.54 142.00 122.35  118
 17  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00 -90.00  184
 18  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00-180.00   96
 19  ω    -86.00 -26.00   0.50    3.50    --  -13.54 148.00 130.10  120
 20  ω    -77.00 -19.00   0.50    3.50    --  -13.54 135.00   2.67  116
 21  ω    -80.00 -21.00   0.50    3.50    --  -13.54 139.00 -89.65  118
 22  ω    -79.00 -21.00   0.50    3.50    --  -13.54 138.00 171.69  116
 23  ω    -62.00 -31.00   0.50    3.50    --   13.07   0.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0504095000
_diffrn_orient_matrix_UB_12      -0.0103049000
_diffrn_orient_matrix_UB_13      -0.0200138000
_diffrn_orient_matrix_UB_21      0.0293686000
_diffrn_orient_matrix_UB_22      -0.0175047000
_diffrn_orient_matrix_UB_23      0.0153407000
_diffrn_orient_matrix_UB_31      -0.0071654000
_diffrn_orient_matrix_UB_32      0.0007692000
_diffrn_orient_matrix_UB_33      0.0808816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            152558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.620
_diffrn_reflns_theta_max         24.620
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       N/A
_exptl_crystal_recrystallization_method
'Concentrated solution in THF was layered with hexane in an NMR tube.'
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0254
_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)+(0.0288P)²+1.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5768
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01715c2.cif
_cod_data_source_block           23ma022_absorption
_cod_depositor_comments
'Adding full bibliography for 7716844--7716845.cif.'
_cod_database_code               7716845
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C38H44FeN6O2
_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   0.948
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C36(H36), C33(H33), C12(H12), C17(H17), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C37(H37A,H37B), C35(H35A,H35B), C30(H30A,H30B), C38(H38A,
 H38B), C34(H34A,H34B), C32(H32A,H32B), C11(H11A,H11B), C15(H15A,H15B),
 C19(H19A,H19B), C18(H18A,H18B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C21(H21), C5(H5), C24(H24), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C28(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method
'A single crystal of the compound mounted on a 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 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.40368(2) 0.60074(2) 0.45242(2) 0.01948(7) Uani 1 1 d . . . . .
O2 O 0.48280(8) 0.62660(3) 0.64104(11) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.29797(8) 0.56228(3) 0.49814(11) 0.0247(2) Uani 1 1 d . . . . .
N3 N 0.58211(9) 0.55228(3) 0.29628(13) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.49854(10) 0.50081(3) 0.23659(14) 0.0229(2) Uani 1 1 d . . . . .
N6 N 0.29571(9) 0.66673(3) 0.21270(13) 0.0210(2) Uani 1 1 d . . . . .
N4 N 0.35958(10) 0.71725(3) 0.32433(13) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.59604(10) 0.51734(3) 0.23902(14) 0.0250(3) Uani 1 1 d . . . . .
N5 N 0.28948(10) 0.70476(3) 0.19813(14) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.47971(11) 0.55922(4) 0.33279(15) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.42413(11) 0.52476(4) 0.28972(15) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.25198(11) 0.53480(4) 0.40267(16) 0.0219(3) Uani 1 1 d . . . . .
C27 C 0.36709(11) 0.65366(4) 0.34388(15) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.23855(11) 0.64326(4) 0.07572(15) 0.0203(3) Uani 1 1 d . . . . .
C16 C 0.63805(12) 0.61676(4) 0.23009(18) 0.0275(3) Uani 1 1 d . . . . .
H16A H 0.574922 0.627465 0.274010 0.033 Uiso 1 1 calc R U . . .
H16B H 0.612878 0.611635 0.114914 0.033 Uiso 1 1 calc R U . . .
C6 C 0.30804(11) 0.51531(4) 0.29297(16) 0.0211(3) Uani 1 1 d . . . . .
C31 C 0.09204(12) 0.64163(4) -0.16914(17) 0.0267(3) Uani 1 1 d . . . . .
H31 H 0.031911 0.656614 -0.237011 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67731(11) 0.57946(4) 0.31674(16) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.27116(12) 0.60723(4) -0.16558(16) 0.0256(3) Uani 1 1 d . . . . .
H36 H 0.327920 0.599677 -0.231014 0.031 Uiso 1 1 calc R U . . .
C37 C 0.17954(12) 0.63041(4) -0.26873(16) 0.0276(3) Uani 1 1 d . . . . .
H37A H 0.144895 0.614943 -0.361828 0.033 Uiso 1 1 calc R U . . .
H37B H 0.211431 0.653763 -0.308851 0.033 Uiso 1 1 calc R U . . .
C20 C 0.52711(11) 0.66074(4) 0.66291(16) 0.0225(3) Uani 1 1 d . . . . .
C35 C 0.32600(11) 0.63170(4) -0.02376(16) 0.0231(3) Uani 1 1 d . . . . .
H35A H 0.385808 0.616917 0.043117 0.028 Uiso 1 1 calc R U . . .
H35B H 0.359127 0.654908 -0.063011 0.028 Uiso 1 1 calc R U . . .
C26 C 0.41096(11) 0.68777(4) 0.41636(16) 0.0215(3) Uani 1 1 d . . . . .
C25 C 0.49803(11) 0.69245(4) 0.55736(16) 0.0228(3) Uani 1 1 d . . . . .
C30 C 0.14600(12) 0.66639(4) -0.02668(17) 0.0256(3) Uani 1 1 d . . . . .
H30A H 0.176962 0.690035 -0.065773 0.031 Uiso 1 1 calc R U . . .
H30B H 0.089767 0.673828 0.038083 0.031 Uiso 1 1 calc R U . . .
C3 C 0.08510(13) 0.49865(4) 0.2955(2) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.010125 0.492432 0.298986 0.041 Uiso 1 1 calc R U . . .
C9 C 0.49099(13) 0.46018(4) 0.19333(19) 0.0320(3) Uani 1 1 d . . . . .
H9A H 0.461658 0.457632 0.078936 0.048 Uiso 1 1 calc R U . . .
H9B H 0.441431 0.447147 0.254710 0.048 Uiso 1 1 calc R U . . .
H9C H 0.564820 0.448555 0.217386 0.048 Uiso 1 1 calc R U . . .
C38 C 0.22202(13) 0.57121(4) -0.10295(17) 0.0291(3) Uani 1 1 d . . . . .
H38A H 0.281481 0.556229 -0.036319 0.035 Uiso 1 1 calc R U . . .
H38B H 0.187754 0.554965 -0.193774 0.035 Uiso 1 1 calc R U . . .
C2 C 0.14087(12) 0.52446(4) 0.40358(18) 0.0295(3) Uani 1 1 d . . . . .
H2 H 0.103350 0.535600 0.480940 0.035 Uiso 1 1 calc R U . . .
C34 C 0.18936(12) 0.60730(4) 0.13864(16) 0.0249(3) Uani 1 1 d . . . . .
H34A H 0.133573 0.614647 0.204314 0.030 Uiso 1 1 calc R U . . .
H34B H 0.248527 0.592484 0.206645 0.030 Uiso 1 1 calc R U . . .
C33 C 0.13462(12) 0.58260(4) -0.00356(17) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.102501 0.559002 0.036997 0.033 Uiso 1 1 calc R U . . .
C32 C 0.04252(12) 0.60548(4) -0.10759(18) 0.0302(3) Uani 1 1 d . . . . .
H32A H -0.014710 0.612683 -0.044162 0.036 Uiso 1 1 calc R U . . .
H32B H 0.006996 0.589601 -0.198866 0.036 Uiso 1 1 calc R U . . .
C28 C 0.36081(14) 0.75901(4) 0.34712(18) 0.0317(3) Uani 1 1 d . . . . .
H28A H 0.428858 0.769658 0.319192 0.048 Uiso 1 1 calc R U . . .
H28B H 0.358041 0.764861 0.459046 0.048 Uiso 1 1 calc R U . . .
H28C H 0.296358 0.770356 0.278324 0.048 Uiso 1 1 calc R U . . .
C4 C 0.13777(13) 0.48171(4) 0.18163(19) 0.0326(3) Uani 1 1 d . . . . .
H4 H 0.098643 0.464667 0.104546 0.039 Uiso 1 1 calc R U . . .
C21 C 0.61019(13) 0.66677(4) 0.79839(17) 0.0309(3) Uani 1 1 d . . . . .
H21 H 0.628158 0.646457 0.872822 0.037 Uiso 1 1 calc R U . . .
C5 C 0.24792(12) 0.48999(4) 0.18210(17) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.284181 0.478168 0.104857 0.032 Uiso 1 1 calc R U . . .
C11 C 0.77391(12) 0.56263(4) 0.24702(18) 0.0291(3) Uani 1 1 d . . . . .
H11A H 0.749630 0.557006 0.132076 0.035 Uiso 1 1 calc R U . . .
H11B H 0.798971 0.538391 0.302325 0.035 Uiso 1 1 calc R U . . .
C12 C 0.86941(12) 0.59163(5) 0.26875(19) 0.0318(3) Uani 1 1 d . . . . .
H12 H 0.932670 0.580806 0.223203 0.038 Uiso 1 1 calc R U . . .
C24 C 0.55897(13) 0.72656(4) 0.58838(18) 0.0310(3) Uani 1 1 d . . . . .
H24 H 0.542713 0.747319 0.515775 0.037 Uiso 1 1 calc R U . . .
C15 C 0.71512(12) 0.58711(4) 0.49540(16) 0.0270(3) Uani 1 1 d . . . . .
H15A H 0.740148 0.562917 0.551113 0.032 Uiso 1 1 calc R U . . .
H15B H 0.652627 0.597400 0.542004 0.032 Uiso 1 1 calc R U . . .
C17 C 0.73406(13) 0.64561(4) 0.2524(2) 0.0349(4) Uani 1 1 d . . . . .
H17 H 0.708745 0.670064 0.196293 0.042 Uiso 1 1 calc R U . . .
C22 C 0.66599(14) 0.70093(5) 0.82651(19) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.721428 0.703894 0.918973 0.045 Uiso 1 1 calc R U . . .
C19 C 0.83049(13) 0.62894(5) 0.1822(2) 0.0364(4) Uani 1 1 d . . . . .
H19A H 0.806347 0.623871 0.066725 0.044 Uiso 1 1 calc R U . . .
H19B H 0.892360 0.647554 0.194650 0.044 Uiso 1 1 calc R U . . .
C23 C 0.64135(14) 0.73107(5) 0.7199(2) 0.0378(4) Uani 1 1 d . . . . .
H23 H 0.680819 0.754562 0.737361 0.045 Uiso 1 1 calc R U . . .
C18 C 0.77126(13) 0.65345(5) 0.4306(2) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.708828 0.664266 0.475811 0.048 Uiso 1 1 calc R U . . .
H18B H 0.832326 0.672395 0.446031 0.048 Uiso 1 1 calc R U . . .
C13 C 0.90726(12) 0.59961(5) 0.44697(19) 0.0360(4) Uani 1 1 d . . . . .
H13A H 0.969624 0.618038 0.461980 0.043 Uiso 1 1 calc R U . . .
H13B H 0.933271 0.575550 0.503025 0.043 Uiso 1 1 calc R U . . .
C14 C 0.81059(13) 0.61616(5) 0.51704(19) 0.0344(4) Uani 1 1 d . . . . .
H14 H 0.835439 0.621453 0.633402 0.041 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0629
2 2 1 0.0774
2 1 -1 0.0645
1 0 -2 0.0714
13 33 -2 0.0710
12 25 -7 0.0601
-6 -46 0 0.0637
8 34 -8 0.0573
5 37 -8 0.0642
4 48 -2 0.0814
5 -47 -2 0.0440
2 22 -11 0.0808
-5 47 2 0.0920
-10 39 -1 0.0760
-1 2 0 0.0736
12 -27 4 0.0704
2 -1 1 0.0676
-2 1 0 0.0586
2 -1 0 0.0575
-2 -1 0 0.0460
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
O2 Fe1 O1 114.01(4) . . ?
O2 Fe1 C8 121.65(5) . . ?
O2 Fe1 C27 89.50(5) . . ?
O1 Fe1 C8 89.38(5) . . ?
O1 Fe1 C27 126.92(5) . . ?
C27 Fe1 C8 118.77(5) . . ?
C20 O2 Fe1 132.36(9) . . ?
C1 O1 Fe1 127.21(8) . . ?
N2 N3 C8 115.25(11) . . ?
N2 N3 C10 118.42(11) . . ?
C8 N3 C10 126.32(11) . . ?
N2 N1 C7 112.38(11) . . ?
N2 N1 C9 116.28(11) . . ?
C7 N1 C9 131.06(12) . . ?
N5 N6 C27 115.15(11) . . ?
N5 N6 C29 117.50(10) . . ?
C27 N6 C29 126.70(11) . . ?
N5 N4 C26 112.42(11) . . ?
N5 N4 C28 115.03(11) . . ?
C26 N4 C28 132.31(12) . . ?
N1 N2 N3 103.30(10) . . ?
N4 N5 N6 103.52(10) . . ?
N3 C8 Fe1 137.94(10) . . ?
N3 C8 C7 102.28(11) . . ?
C7 C8 Fe1 119.11(10) . . ?
N1 C7 C8 106.77(12) . . ?
N1 C7 C6 125.01(12) . . ?
C8 C7 C6 128.19(12) . . ?
O1 C1 C6 123.19(12) . . ?
O1 C1 C2 119.45(13) . . ?
C2 C1 C6 117.34(13) . . ?
N6 C27 Fe1 135.64(10) . . ?
N6 C27 C26 102.47(11) . . ?
C26 C27 Fe1 121.51(10) . . ?
N6 C29 C35 107.30(10) . . ?
N6 C29 C30 110.68(11) . . ?
N6 C29 C34 109.67(10) . . ?
C35 C29 C30 110.17(11) . . ?
C34 C29 C35 109.56(11) . . ?
C34 C29 C30 109.43(11) . . ?
H16A C16 H16B 108.3 . . ?
C10 C16 H16A 109.8 . . ?
C10 C16 H16B 109.8 . . ?
C10 C16 C17 109.20(12) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C1 C6 C7 119.13(12) . . ?
C5 C6 C7 121.72(13) . . ?
C5 C6 C1 118.92(13) . . ?
C37 C31 H31 109.4 . . ?
C37 C31 C30 109.47(11) . . ?
C37 C31 C32 109.72(12) . . ?
C30 C31 H31 109.4 . . ?
C32 C31 H31 109.4 . . ?
C32 C31 C30 109.53(12) . . ?
N3 C10 C16 108.16(11) . . ?
N3 C10 C11 110.72(11) . . ?
N3 C10 C15 108.69(11) . . ?
C16 C10 C11 109.78(11) . . ?
C16 C10 C15 110.11(12) . . ?
C15 C10 C11 109.36(11) . . ?
C37 C36 H36 109.4 . . ?
C37 C36 C35 109.42(11) . . ?
C37 C36 C38 109.88(12) . . ?
C35 C36 H36 109.4 . . ?
C38 C36 H36 109.4 . . ?
C38 C36 C35 109.19(11) . . ?
C31 C37 H37A 109.8 . . ?
C31 C37 H37B 109.8 . . ?
C36 C37 C31 109.48(11) . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O2 C20 C25 124.32(12) . . ?
O2 C20 C21 118.23(13) . . ?
C21 C20 C25 117.45(13) . . ?
C29 C35 C36 109.19(11) . . ?
C29 C35 H35A 109.8 . . ?
C29 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
N4 C26 C27 106.42(11) . . ?
N4 C26 C25 125.15(12) . . ?
C27 C26 C25 128.37(12) . . ?
C20 C25 C26 119.46(12) . . ?
C24 C25 C20 118.17(13) . . ?
C24 C25 C26 122.27(13) . . ?
C29 C30 C31 108.91(11) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.43(14) . . ?
C4 C3 H3 119.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C38 H38A 109.7 . . ?
C36 C38 H38B 109.7 . . ?
C36 C38 C33 109.66(12) . . ?
H38A C38 H38B 108.2 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.94(14) . . ?
C3 C2 H2 119.0 . . ?
C29 C34 H34A 109.8 . . ?
C29 C34 H34B 109.8 . . ?
C29 C34 C33 109.19(11) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C38 C33 C34 109.20(12) . . ?
C38 C33 H33 109.5 . . ?
C38 C33 C32 109.47(12) . . ?
C34 C33 H33 109.5 . . ?
C32 C33 C34 109.69(12) . . ?
C32 C33 H33 109.5 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 C31 109.31(12) . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.97(14) . . ?
C5 C4 H4 120.5 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.44(14) . . ?
C22 C21 H21 118.8 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.12(14) . . ?
C4 C5 H5 118.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 109.05(12) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12 109.4 . . ?
C19 C12 C11 109.67(12) . . ?
C19 C12 H12 109.4 . . ?
C19 C12 C13 109.64(14) . . ?
C13 C12 C11 109.33(13) . . ?
C13 C12 H12 109.4 . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.60(14) . . ?
C23 C24 H24 118.7 . . ?
C10 C15 H15A 109.9 . . ?
C10 C15 H15B 109.9 . . ?
C10 C15 C14 108.96(12) . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C17 H17 109.5 . . ?
C19 C17 C16 109.31(13) . . ?
C19 C17 H17 109.5 . . ?
C18 C17 C16 109.17(13) . . ?
C18 C17 H17 109.5 . . ?
C18 C17 C19 109.83(13) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.99(14) . . ?
C23 C22 H22 120.0 . . ?
C12 C19 C17 109.40(12) . . ?
C12 C19 H19A 109.8 . . ?
C12 C19 H19B 109.8 . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C24 C23 C22 119.21(14) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C14 109.75(13) . . ?
H18A C18 H18B 108.2 . . ?
C14 C18 H18A 109.7 . . ?
C14 C18 H18B 109.7 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.52(12) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C15 C14 H14 109.5 . . ?
C18 C14 C15 109.57(12) . . ?
C18 C14 C13 109.50(13) . . ?
C18 C14 H14 109.5 . . ?
C13 C14 C15 109.32(13) . . ?
C13 C14 H14 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 O2 1.9442(9) . ?
Fe1 O1 1.9518(9) . ?
Fe1 C8 2.0827(13) . ?
Fe1 C27 2.0778(14) . ?
O2 C20 1.3089(17) . ?
O1 C1 1.3173(16) . ?
N3 N2 1.3349(16) . ?
N3 C8 1.3670(17) . ?
N3 C10 1.4903(17) . ?
N1 N2 1.3240(16) . ?
N1 C7 1.3713(18) . ?
N1 C9 1.4636(18) . ?
N6 N5 1.3339(16) . ?
N6 C27 1.3689(17) . ?
N6 C29 1.4936(16) . ?
N4 N5 1.3248(16) . ?
N4 C26 1.3761(18) . ?
N4 C28 1.4696(17) . ?
C8 C7 1.3987(19) . ?
C7 C6 1.4660(19) . ?
C1 C6 1.4253(19) . ?
C1 C2 1.411(2) . ?
C27 C26 1.4031(19) . ?
C29 C35 1.5324(18) . ?
C29 C30 1.5324(18) . ?
C29 C34 1.5292(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C10 1.5309(19) . ?
C16 C17 1.535(2) . ?
C6 C5 1.4027(19) . ?
C31 H31 1.0000 . ?
C31 C37 1.530(2) . ?
C31 C30 1.5392(19) . ?
C31 C32 1.532(2) . ?
C10 C11 1.5320(19) . ?
C10 C15 1.5318(19) . ?
C36 H36 1.0000 . ?
C36 C37 1.529(2) . ?
C36 C35 1.5330(19) . ?
C36 C38 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C20 C25 1.430(2) . ?
C20 C21 1.413(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C26 C25 1.4672(19) . ?
C25 C24 1.405(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.379(2) . ?
C3 C4 1.387(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C33 1.530(2) . ?
C2 H2 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.5394(19) . ?
C33 H33 1.0000 . ?
C33 C32 1.531(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(2) . ?
C5 H5 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) . ?
C12 H12 1.0000 . ?
C12 C19 1.530(2) . ?
C12 C13 1.530(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.535(2) . ?
C17 H17 1.0000 . ?
C17 C19 1.531(2) . ?
C17 C18 1.528(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 H23 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C14 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(2) . ?
C14 H14 1.0000 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C28 H28B N5 0.98 2.56 3.4923(19) 158.3 4_576 yes
C15 H15B O2 0.99 2.59 3.5763(18) 175.3 . yes
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 O2 C20 C25 20.5(2) . . . . ?
Fe1 O2 C20 C21 -158.70(10) . . . . ?
Fe1 O1 C1 C6 34.81(18) . . . . ?
Fe1 O1 C1 C2 -143.23(11) . . . . ?
Fe1 C8 C7 N1 -170.78(9) . . . . ?
Fe1 C8 C7 C6 11.36(19) . . . . ?
Fe1 C27 C26 N4 -172.41(9) . . . . ?
Fe1 C27 C26 C25 10.33(19) . . . . ?
O2 C20 C25 C26 1.8(2) . . . . ?
O2 C20 C25 C24 -174.67(13) . . . . ?
O2 C20 C21 C22 176.15(14) . . . . ?
O1 C1 C6 C7 2.83(19) . . . . ?
O1 C1 C6 C5 -171.85(12) . . . . ?
O1 C1 C2 C3 173.45(13) . . . . ?
N3 C8 C7 N1 1.47(14) . . . . ?
N3 C8 C7 C6 -176.40(13) . . . . ?
N3 C10 C11 C12 179.35(11) . . . . ?
N3 C10 C15 C14 -178.09(11) . . . . ?
N1 C7 C6 C1 155.86(13) . . . . ?
N1 C7 C6 C5 -29.6(2) . . . . ?
N6 C27 C26 N4 1.57(14) . . . . ?
N6 C27 C26 C25 -175.70(13) . . . . ?
N6 C29 C35 C36 179.58(10) . . . . ?
N6 C29 C30 C31 178.14(11) . . . . ?
N6 C29 C34 C33 -177.83(11) . . . . ?
N4 C26 C25 C20 166.03(13) . . . . ?
N4 C26 C25 C24 -17.7(2) . . . . ?
N2 N3 C8 Fe1 168.57(11) . . . . ?
N2 N3 C8 C7 -1.29(15) . . . . ?
N2 N3 C10 C16 126.93(12) . . . . ?
N2 N3 C10 C11 6.60(16) . . . . ?
N2 N3 C10 C15 -113.53(13) . . . . ?
N2 N1 C7 C8 -1.31(15) . . . . ?
N2 N1 C7 C6 176.65(12) . . . . ?
N5 N6 C27 Fe1 171.55(10) . . . . ?
N5 N6 C27 C26 -1.10(15) . . . . ?
N5 N6 C29 C35 97.30(13) . . . . ?
N5 N6 C29 C30 -22.94(16) . . . . ?
N5 N6 C29 C34 -143.78(12) . . . . ?
N5 N4 C26 C27 -1.67(15) . . . . ?
N5 N4 C26 C25 175.70(12) . . . . ?
C8 N3 N2 N1 0.54(15) . . . . ?
C8 N3 C10 C16 -54.06(17) . . . . ?
C8 N3 C10 C11 -174.38(12) . . . . ?
C8 N3 C10 C15 65.48(16) . . . . ?
C8 C7 C6 C1 -26.6(2) . . . . ?
C8 C7 C6 C5 147.90(14) . . . . ?
C7 N1 N2 N3 0.50(14) . . . . ?
C7 C6 C5 C4 -178.26(13) . . . . ?
C1 C6 C5 C4 -3.7(2) . . . . ?
C27 N6 N5 N4 0.13(15) . . . . ?
C27 N6 C29 C35 -72.96(16) . . . . ?
C27 N6 C29 C30 166.80(12) . . . . ?
C27 N6 C29 C34 45.96(17) . . . . ?
C27 C26 C25 C20 -17.2(2) . . . . ?
C27 C26 C25 C24 159.11(14) . . . . ?
C29 N6 N5 N4 -171.26(11) . . . . ?
C29 N6 C27 Fe1 -18.0(2) . . . . ?
C29 N6 C27 C26 169.36(12) . . . . ?
C29 C34 C33 C38 59.98(15) . . . . ?
C29 C34 C33 C32 -59.99(15) . . . . ?
C16 C10 C11 C12 60.00(15) . . . . ?
C16 C10 C15 C14 -59.77(15) . . . . ?
C16 C17 C19 C12 -60.29(17) . . . . ?
C16 C17 C18 C14 60.38(16) . . . . ?
C6 C1 C2 C3 -4.7(2) . . . . ?
C10 N3 N2 N1 179.66(11) . . . . ?
C10 N3 C8 Fe1 -10.5(2) . . . . ?
C10 N3 C8 C7 179.67(12) . . . . ?
C10 C16 C17 C19 60.21(16) . . . . ?
C10 C16 C17 C18 -59.95(16) . . . . ?
C10 C11 C12 C19 -59.89(16) . . . . ?
C10 C11 C12 C13 60.35(16) . . . . ?
C10 C15 C14 C18 59.53(16) . . . . ?
C10 C15 C14 C13 -60.47(16) . . . . ?
C36 C38 C33 C34 -60.28(15) . . . . ?
C36 C38 C33 C32 59.82(15) . . . . ?
C37 C31 C30 C29 -59.76(15) . . . . ?
C37 C31 C32 C33 60.11(15) . . . . ?
C37 C36 C35 C29 59.92(14) . . . . ?
C37 C36 C38 C33 -59.46(15) . . . . ?
C20 C25 C24 C23 -3.2(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C35 C29 C30 C31 59.64(14) . . . . ?
C35 C29 C34 C33 -60.31(14) . . . . ?
C35 C36 C37 C31 -60.65(15) . . . . ?
C35 C36 C38 C33 60.55(15) . . . . ?
C26 N4 N5 N6 0.97(15) . . . . ?
C26 C25 C24 C23 -179.54(15) . . . . ?
C25 C20 C21 C22 -3.1(2) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
C30 C29 C35 C36 -59.85(14) . . . . ?
C30 C29 C34 C33 60.58(14) . . . . ?
C30 C31 C37 C36 60.63(15) . . . . ?
C30 C31 C32 C33 -60.08(15) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C9 N1 N2 N3 -174.14(11) . . . . ?
C9 N1 C7 C8 172.32(14) . . . . ?
C9 N1 C7 C6 -9.7(2) . . . . ?
C38 C36 C37 C31 59.22(15) . . . . ?
C38 C36 C35 C29 -60.37(14) . . . . ?
C38 C33 C32 C31 -60.09(15) . . . . ?
C2 C1 C6 C7 -179.09(12) . . . . ?
C2 C1 C6 C5 6.22(19) . . . . ?
C2 C3 C4 C5 2.4(2) . . . . ?
C34 C29 C35 C36 60.59(14) . . . . ?
C34 C29 C30 C31 -60.88(14) . . . . ?
C34 C33 C32 C31 59.71(15) . . . . ?
C32 C31 C37 C36 -59.60(15) . . . . ?
C32 C31 C30 C29 60.59(15) . . . . ?
C28 N4 N5 N6 -174.05(12) . . . . ?
C28 N4 C26 C27 172.23(14) . . . . ?
C28 N4 C26 C25 -10.4(2) . . . . ?
C4 C3 C2 C1 0.4(2) . . . . ?
C21 C20 C25 C26 -179.05(13) . . . . ?
C21 C20 C25 C24 4.5(2) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C11 C10 C15 C14 60.93(15) . . . . ?
C11 C12 C19 C17 60.31(17) . . . . ?
C11 C12 C13 C14 -60.21(17) . . . . ?
C12 C13 C14 C15 60.28(17) . . . . ?
C12 C13 C14 C18 -59.77(17) . . . . ?
C15 C10 C11 C12 -60.91(15) . . . . ?
C17 C16 C10 N3 178.79(12) . . . . ?
C17 C16 C10 C11 -60.30(15) . . . . ?
C17 C16 C10 C15 60.15(15) . . . . ?
C17 C18 C14 C15 -60.39(16) . . . . ?
C17 C18 C14 C13 59.50(16) . . . . ?
C19 C12 C13 C14 60.06(16) . . . . ?
C19 C17 C18 C14 -59.46(16) . . . . ?
C18 C17 C19 C12 59.45(17) . . . . ?
C13 C12 C19 C17 -59.75(16) . . . . ?
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
-0.9999 0.0002 1.9997 0.0104 0.0013 0.1689
2.0003 2.0002 0.9997 -0.1415 0.0391 0.0681
2.0001 0.9999 -1.0000 -0.0911 0.0259 -0.0944
0.9999 -0.0002 -1.9997 -0.0104 -0.0013 -0.1689
13.0012 33.0037 -2.0004 -0.9554 -0.2266 -0.2296
12.0006 25.0023 -6.9996 -0.7225 -0.1926 -0.6329
-6.0008 -46.0063 0.0003 0.7766 0.6291 0.0076
8.0002 34.0039 -7.9992 -0.5936 -0.4830 -0.6782
5.0000 37.0046 -7.9990 -0.4733 -0.6236 -0.6543
4.0005 48.0067 -1.9999 -0.6563 -0.7535 -0.1535
5.0000 -47.0074 -2.0000 0.2724 0.9390 -0.2337
1.9994 22.0024 -10.9983 -0.1074 -0.4951 -0.8870
-5.0000 47.0074 2.0000 -0.2724 -0.9390 0.2337
-10.0008 39.0065 -0.9992 0.1222 -0.9918 0.0208
-1.0001 2.0004 0.0001 0.0298 -0.0644 0.0087
12.0013 -27.0047 3.9986 -0.4067 0.8865 0.2167
2.0003 -1.0002 0.9997 -0.1105 0.0916 0.0658
-2.0002 1.0003 0.0001 0.0905 -0.0763 0.0151
2.0002 -1.0003 -0.0001 -0.0905 0.0763 -0.0151
-2.0002 -1.0000 0.0001 0.1111 -0.0412 0.0136
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.001 0.250 -0.722 249.6 51.0 ?
2 -0.001 0.750 0.169 249.6 51.0 ?
3 0.487 0.189 0.395 11.0 0.0 ?
4 0.487 0.311 0.895 11.0 0.0 ?
5 0.513 0.689 0.105 11.0 0.0 ?
6 0.513 0.811 0.605 11.0 0.0 ?
