#------------------------------------------------------------------------------
#$Date: 2021-11-10 02:08:40 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708754.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_7708754
loop_
_publ_author_name
'Nazarov, Dmitry I.'
'Andronov, Mikhail G.'
'Kuzmin, Aleksey V.'
'Khasanov, Salavat S.'
'Yudanova, Evgeniya I.'
'Shestakov, Alexander F.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Konarev, Dmitri V.'
_publ_section_title
;
 Macrocycle- and metal-centered reduction of metal tetraphenylporphyrins
 where the metal is copper(II), nickel(II) and iron(II).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15620
_journal_page_last               15632
_journal_paper_doi               10.1039/d1dt02573b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H28 Fe N4, C13 H30 P, C7 H8'
_chemical_formula_sum            'C64 H66 Fe N4 P'
_chemical_formula_weight         978.02
_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             2021-07-23
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-07-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.986(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9989(13)
_cell_length_b                   17.5588(12)
_cell_length_c                   27.870(3)
_cell_measurement_reflns_used    3783
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.8710
_cell_measurement_theta_min      1.9610
_cell_volume                     5081.2(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2283
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  51.00   1.00  120.00    --   11.89   0.00-180.00  109
  2  ω   -102.00 -57.00   1.00  120.00    --  -12.20-178.00   0.00   45
  3  ω    -88.00 -62.00   1.00  120.00    --  -12.20 -37.00-150.00   26
  4  ω     16.00  48.00   1.00  120.00    --  -12.20-129.00 -19.00   32
  5  ω    -34.00  56.00   1.00  120.00    --   11.89 -19.00 -90.00   90
  6  ω     -5.00   0.00   1.00  120.00    --  -12.20 -99.00 150.00    5
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0379763000
_diffrn_orient_matrix_UB_12      0.0118147000
_diffrn_orient_matrix_UB_13      -0.0304574000
_diffrn_orient_matrix_UB_21      -0.0229995000
_diffrn_orient_matrix_UB_22      -0.0377761000
_diffrn_orient_matrix_UB_23      -0.0093161000
_diffrn_orient_matrix_UB_31      -0.0519341000
_diffrn_orient_matrix_UB_32      0.0080828000
_diffrn_orient_matrix_UB_33      0.0011473000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.1899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36785
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.093
_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     659
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0803
_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)+(0.0506P)²+1.7214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5297
_reflns_number_total             11350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02573b2.cif
_cod_data_source_block           exp_1535_int1
_cod_original_cell_volume        5081.2(12)
_cod_database_code               7708754
_chemical_oxdiff_formula         'C256  H264  Fe4  N16  P4  '
_shelx_shelxl_version_number     2018/3
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.811
_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.
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21B-C210 \\sim C21A-C210
 with sigma of 0.02
 C23B-C22B \\sim C23A-C22A
 with sigma of 0.02
 C22B-C21B \\sim C22A-C21A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21B) = Uanis(C21A)
4. Others
 Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(H21G)=Sof(H21H)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(H21E)=Sof(H21F)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C202(H20D,
 H20E), C203(H20F,H20G), C204(H20H,H20I), C206(H20M,H20N), C207(H20O,H20P),
 C208(H20Q,H20R), C210(H21E,H21F), C210(H21G,H21H)
5.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C113(H113), C114(H114),
 C118(H118), C119(H119), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C302(H302), C303(H303),
 C304(H304), C305(H305), C306(H306)
5.c Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C201(H20A,H20B,H20C), C205(H20J,
 H20K,H20L), C209(H20S,H20T,H20U), C307(H30A,H30B,H30C)
;
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
Fe11 Fe 0.55402(6) 0.60727(4) 0.70232(3) 0.02502(19) Uani 1 1 d . . . . .
N101 N 0.4038(3) 0.6507(2) 0.69439(14) 0.0229(9) Uani 1 1 d . . . . .
N102 N 0.4813(3) 0.6420(2) 0.62026(15) 0.0230(9) Uani 1 1 d . . . . .
N103 N 0.7069(3) 0.5674(2) 0.71146(15) 0.0243(9) Uani 1 1 d . . . . .
N104 N 0.6277(3) 0.5737(2) 0.78509(15) 0.0231(9) Uani 1 1 d . . . . .
C101 C 0.4609(4) 0.6211(3) 0.79500(18) 0.0224(10) Uani 1 1 d . . . . .
C102 C 0.3813(4) 0.6523(3) 0.73782(19) 0.0258(11) Uani 1 1 d . . . . .
C103 C 0.2629(4) 0.6914(3) 0.7144(2) 0.0273(11) Uani 1 1 d . . . . .
H103 H 0.227403 0.701202 0.735253 0.033 Uiso 1 1 calc R U . . .
C104 C 0.2113(4) 0.7117(3) 0.65747(19) 0.0245(10) Uani 1 1 d . . . . .
H104 H 0.131644 0.737300 0.630553 0.029 Uiso 1 1 calc R U . . .
C105 C 0.2977(4) 0.6878(3) 0.64475(19) 0.0232(10) Uani 1 1 d . . . . .
C106 C 0.2776(4) 0.7001(3) 0.59055(19) 0.0237(10) Uani 1 1 d . . . . .
C107 C 0.3645(4) 0.6785(3) 0.57964(18) 0.0224(10) Uani 1 1 d . . . . .
C108 C 0.3436(4) 0.6909(3) 0.52354(19) 0.0289(11) Uani 1 1 d . . . . .
H108 H 0.270999 0.714757 0.488855 0.035 Uiso 1 1 calc R U . . .
C109 C 0.4474(4) 0.6621(3) 0.5296(2) 0.0285(11) Uani 1 1 d . . . . .
H109 H 0.460845 0.661692 0.499597 0.034 Uiso 1 1 calc R U . . .
C110 C 0.5324(4) 0.6327(3) 0.58852(19) 0.0260(11) Uani 1 1 d . . . . .
C111 C 0.6493(4) 0.5984(3) 0.61151(19) 0.0252(11) Uani 1 1 d . . . . .
C112 C 0.7309(4) 0.5688(3) 0.66888(19) 0.0259(11) Uani 1 1 d . . . . .
C113 C 0.8535(4) 0.5349(3) 0.6931(2) 0.0311(12) Uani 1 1 d . . . . .
H113 H 0.891357 0.528896 0.672950 0.037 Uiso 1 1 calc R U . . .
C114 C 0.9052(4) 0.5130(3) 0.7499(2) 0.0264(11) Uani 1 1 d . . . . .
H114 H 0.986408 0.489087 0.777118 0.032 Uiso 1 1 calc R U . . .
C115 C 0.8154(4) 0.5326(3) 0.76176(19) 0.0231(10) Uani 1 1 d . . . . .
C116 C 0.8327(4) 0.5164(3) 0.81448(18) 0.0237(10) Uani 1 1 d . . . . .
C117 C 0.7434(4) 0.5348(3) 0.82479(18) 0.0223(10) Uani 1 1 d . . . . .
C118 C 0.7589(4) 0.5172(3) 0.87940(18) 0.0237(10) Uani 1 1 d . . . . .
H118 H 0.828330 0.490027 0.913038 0.028 Uiso 1 1 calc R U . . .
C119 C 0.6557(4) 0.5467(3) 0.87359(19) 0.0240(10) Uani 1 1 d . . . . .
H119 H 0.639684 0.543900 0.902602 0.029 Uiso 1 1 calc R U . . .
C120 C 0.5756(4) 0.5825(3) 0.81651(19) 0.0234(10) Uani 1 1 d . . . . .
C121 C 0.4242(4) 0.6302(3) 0.8359(2) 0.0292(12) Uani 1 1 d . . . . .
C122 C 0.3073(4) 0.6013(3) 0.8201(2) 0.0368(13) Uani 1 1 d . . . . .
H122 H 0.254182 0.572098 0.784457 0.044 Uiso 1 1 calc R U . . .
C123 C 0.2678(5) 0.6146(4) 0.8557(3) 0.0527(17) Uani 1 1 d . . . . .
H123 H 0.186997 0.595679 0.843768 0.063 Uiso 1 1 calc R U . . .
C124 C 0.3446(6) 0.6548(4) 0.9080(3) 0.0548(18) Uani 1 1 d . . . . .
H124 H 0.317581 0.663218 0.932533 0.066 Uiso 1 1 calc R U . . .
C125 C 0.4616(5) 0.6833(3) 0.9252(2) 0.0471(15) Uani 1 1 d . . . . .
H125 H 0.515194 0.711204 0.961578 0.056 Uiso 1 1 calc R U . . .
C126 C 0.5000(5) 0.6709(3) 0.8889(2) 0.0337(12) Uani 1 1 d . . . . .
H126 H 0.580150 0.690722 0.900771 0.040 Uiso 1 1 calc R U . . .
C127 C 0.1551(4) 0.7392(3) 0.54145(18) 0.0251(11) Uani 1 1 d . . . . .
C128 C 0.0396(4) 0.6991(3) 0.5075(2) 0.0308(11) Uani 1 1 d . . . . .
H128 H 0.038523 0.646676 0.515580 0.037 Uiso 1 1 calc R U . . .
C129 C -0.0729(4) 0.7343(3) 0.4626(2) 0.0323(12) Uani 1 1 d . . . . .
H129 H -0.150573 0.705740 0.439963 0.039 Uiso 1 1 calc R U . . .
C130 C -0.0753(4) 0.8106(3) 0.4498(2) 0.0328(12) Uani 1 1 d . . . . .
H130 H -0.153885 0.834482 0.418876 0.039 Uiso 1 1 calc R U . . .
C131 C 0.0379(4) 0.8514(3) 0.4824(2) 0.0341(12) Uani 1 1 d . . . . .
H131 H 0.037881 0.903717 0.473611 0.041 Uiso 1 1 calc R U . . .
C132 C 0.1525(4) 0.8164(3) 0.5282(2) 0.0326(12) Uani 1 1 d . . . . .
H132 H 0.229849 0.845214 0.550731 0.039 Uiso 1 1 calc R U . . .
C133 C 0.6896(4) 0.5939(3) 0.57116(19) 0.0261(11) Uani 1 1 d . . . . .
C134 C 0.6814(4) 0.5261(3) 0.54309(18) 0.0285(11) Uani 1 1 d . . . . .
H134 H 0.651740 0.481287 0.550308 0.034 Uiso 1 1 calc R U . . .
C135 C 0.7160(4) 0.5230(3) 0.50469(19) 0.0318(12) Uani 1 1 d . . . . .
H135 H 0.707959 0.476557 0.485172 0.038 Uiso 1 1 calc R U . . .
C136 C 0.7618(4) 0.5868(3) 0.4950(2) 0.0342(12) Uani 1 1 d . . . . .
H136 H 0.788434 0.583991 0.469859 0.041 Uiso 1 1 calc R U . . .
C137 C 0.7694(5) 0.6550(3) 0.5215(2) 0.0386(13) Uani 1 1 d . . . . .
H137 H 0.798466 0.699650 0.513655 0.046 Uiso 1 1 calc R U . . .
C138 C 0.7342(4) 0.6580(3) 0.5598(2) 0.0347(12) Uani 1 1 d . . . . .
H138 H 0.740862 0.704830 0.578529 0.042 Uiso 1 1 calc R U . . .
C139 C 0.9546(4) 0.4763(3) 0.86387(19) 0.0263(11) Uani 1 1 d . . . . .
C140 C 0.9514(4) 0.4022(3) 0.8803(2) 0.0343(12) Uani 1 1 d . . . . .
H140 H 0.871442 0.376304 0.860877 0.041 Uiso 1 1 calc R U . . .
C141 C 1.0641(5) 0.3660(3) 0.9249(2) 0.0419(14) Uani 1 1 d . . . . .
H141 H 1.060565 0.315211 0.935477 0.050 Uiso 1 1 calc R U . . .
C142 C 1.1809(5) 0.4016(4) 0.9541(2) 0.0411(14) Uani 1 1 d . . . . .
H142 H 1.257833 0.375794 0.984413 0.049 Uiso 1 1 calc R U . . .
C143 C 1.1848(4) 0.4762(4) 0.9388(2) 0.0416(14) Uani 1 1 d . . . . .
H143 H 1.265001 0.502032 0.958857 0.050 Uiso 1 1 calc R U . . .
C144 C 1.0730(4) 0.5128(3) 0.8945(2) 0.0370(13) Uani 1 1 d . . . . .
H144 H 1.076735 0.564074 0.884768 0.044 Uiso 1 1 calc R U . . .
P21 P 0.41375(11) 0.36275(8) 0.74777(6) 0.0321(3) Uani 1 1 d . . . . .
C21A C 0.2063(8) 0.4363(5) 0.6433(4) 0.0363(17) Uani 0.536(6) 1 d D . P A 1
H21A H 0.147718 0.394589 0.636654 0.044 Uiso 0.536(6) 1 calc R U P A 1
H21B H 0.246586 0.421223 0.623858 0.044 Uiso 0.536(6) 1 calc R U P A 1
C21B C 0.1729(8) 0.4331(6) 0.6814(5) 0.0363(17) Uani 0.464(6) 1 d D . P A 2
H21C H 0.159407 0.429504 0.712716 0.044 Uiso 0.464(6) 1 calc R U P A 2
H21D H 0.143208 0.384816 0.658401 0.044 Uiso 0.464(6) 1 calc R U P A 2
C22A C 0.1257(13) 0.5082(9) 0.6122(6) 0.031(3) Uani 0.536(6) 1 d D . P A 1
H22A H 0.183269 0.550794 0.619317 0.037 Uiso 0.536(6) 1 calc R U P A 1
H22B H 0.065474 0.499244 0.568301 0.037 Uiso 0.536(6) 1 calc R U P A 1
C22B C 0.0950(13) 0.4984(8) 0.6398(6) 0.040(4) Uani 0.464(6) 1 d D . P A 2
H22C H 0.005606 0.493085 0.626547 0.049 Uiso 0.464(6) 1 calc R U P A 2
H22D H 0.129958 0.546227 0.663223 0.049 Uiso 0.464(6) 1 calc R U P A 2
C23A C 0.0502(10) 0.5297(9) 0.6352(5) 0.043(4) Uani 0.536(6) 1 d D . P A 1
H23A H -0.003966 0.574003 0.612940 0.064 Uiso 0.536(6) 1 calc R U P A 1
H23B H 0.109889 0.542211 0.678004 0.064 Uiso 0.536(6) 1 calc R U P A 1
H23C H -0.004342 0.486821 0.629574 0.064 Uiso 0.536(6) 1 calc R U P A 1
C23B C 0.090(2) 0.5072(15) 0.5849(8) 0.062(6) Uani 0.464(6) 1 d D . P A 2
H23D H 0.026302 0.546301 0.558647 0.092 Uiso 0.464(6) 1 calc R U P A 2
H23E H 0.064982 0.458633 0.563267 0.092 Uiso 0.464(6) 1 calc R U P A 2
H23F H 0.174758 0.522467 0.596746 0.092 Uiso 0.464(6) 1 calc R U P A 2
C201 C 0.3287(4) 0.2777(3) 0.7109(2) 0.0432(14) Uani 1 1 d . . . . .
H20A H 0.300751 0.278406 0.669437 0.065 Uiso 1 1 calc R U . . .
H20B H 0.253269 0.273908 0.710668 0.065 Uiso 1 1 calc R U . . .
H20C H 0.385204 0.233817 0.732097 0.065 Uiso 1 1 calc R U . . .
C202 C 0.5496(4) 0.3689(3) 0.7470(2) 0.0358(12) Uani 1 1 d . . . . .
H20D H 0.603731 0.412436 0.772294 0.043 Uiso 1 1 calc R U . . .
H20E H 0.601721 0.322009 0.765085 0.043 Uiso 1 1 calc R U . . .
C203 C 0.5135(4) 0.3791(3) 0.6833(2) 0.0404(13) Uani 1 1 d . . . . .
H20F H 0.443348 0.343131 0.655519 0.048 Uiso 1 1 calc R U . . .
H20G H 0.480327 0.431380 0.669106 0.048 Uiso 1 1 calc R U . . .
C204 C 0.6246(5) 0.3659(3) 0.6807(2) 0.0392(13) Uani 1 1 d . . . . .
H20H H 0.652808 0.312172 0.690931 0.047 Uiso 1 1 calc R U . . .
H20I H 0.697889 0.398670 0.710761 0.047 Uiso 1 1 calc R U . . .
C205 C 0.5874(5) 0.3834(3) 0.6191(2) 0.0441(14) Uani 1 1 d . . . . .
H20J H 0.515821 0.350381 0.589402 0.066 Uiso 1 1 calc R U . . .
H20K H 0.661325 0.374312 0.618773 0.066 Uiso 1 1 calc R U . . .
H20L H 0.560876 0.436795 0.609216 0.066 Uiso 1 1 calc R U . . .
C206 C 0.4686(4) 0.3606(3) 0.8245(2) 0.0392(13) Uani 1 1 d . . . . .
H20M H 0.526166 0.316142 0.844807 0.047 Uiso 1 1 calc R U . . .
H20N H 0.520466 0.406965 0.845159 0.047 Uiso 1 1 calc R U . . .
C207 C 0.3635(5) 0.3563(4) 0.8323(2) 0.0579(18) Uani 1 1 d . . . . .
H20O H 0.311741 0.309897 0.811871 0.069 Uiso 1 1 calc R U . . .
H20P H 0.305895 0.400775 0.812128 0.069 Uiso 1 1 calc R U . . .
C208 C 0.4113(5) 0.3547(3) 0.8969(2) 0.0488(15) Uani 1 1 d . . . . .
H20Q H 0.469478 0.310465 0.917105 0.059 Uiso 1 1 calc R U . . .
H20R H 0.336691 0.346871 0.897509 0.059 Uiso 1 1 calc R U . . .
C209 C 0.4819(6) 0.4257(4) 0.9323(2) 0.0599(17) Uani 1 1 d . . . . .
H20S H 0.428309 0.470487 0.910838 0.090 Uiso 1 1 calc R U . . .
H20T H 0.562930 0.429979 0.937194 0.090 Uiso 1 1 calc R U . . .
H20U H 0.500421 0.422735 0.971942 0.090 Uiso 1 1 calc R U . . .
C210 C 0.3110(4) 0.4438(3) 0.7101(2) 0.0328(12) Uani 1 1 d D . . . .
H21E H 0.269648 0.456073 0.729554 0.039 Uiso 0.536(6) 1 calc R U P A 1
H21F H 0.365819 0.487742 0.716648 0.039 Uiso 0.536(6) 1 calc R U P A 1
H21G H 0.342904 0.485702 0.739626 0.039 Uiso 0.464(6) 1 calc R U P A 2
H21H H 0.319967 0.460597 0.678870 0.039 Uiso 0.464(6) 1 calc R U P A 2
C301 C 1.0033(5) 0.2764(3) 0.7395(2) 0.0421(14) Uani 1 1 d . . . . .
C302 C 0.9275(5) 0.3285(4) 0.6950(2) 0.0496(15) Uani 1 1 d . . . . .
H302 H 0.889044 0.368452 0.702224 0.060 Uiso 1 1 calc R U . . .
C303 C 0.9054(5) 0.3247(3) 0.6404(2) 0.0474(15) Uani 1 1 d . . . . .
H303 H 0.852696 0.361810 0.610528 0.057 Uiso 1 1 calc R U . . .
C304 C 0.9593(4) 0.2674(3) 0.6288(2) 0.0407(14) Uani 1 1 d . . . . .
H304 H 0.944256 0.264570 0.591018 0.049 Uiso 1 1 calc R U . . .
C305 C 1.0348(5) 0.2143(3) 0.6723(3) 0.0446(14) Uani 1 1 d . . . . .
H305 H 1.072206 0.174271 0.664568 0.053 Uiso 1 1 calc R U . . .
C306 C 1.0572(5) 0.2185(3) 0.7274(2) 0.0447(14) Uani 1 1 d . . . . .
H306 H 1.110087 0.181400 0.757327 0.054 Uiso 1 1 calc R U . . .
C307 C 1.0271(6) 0.2815(4) 0.7992(2) 0.073(2) Uani 1 1 d . . . . .
H30A H 1.104848 0.311725 0.826872 0.110 Uiso 1 1 calc R U . . .
H30B H 1.038895 0.230146 0.815565 0.110 Uiso 1 1 calc R U . . .
H30C H 0.953265 0.305823 0.794035 0.110 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 3 0.1206
1 -1 -3 0.1217
0 1 2 0.0728
0 -1 -2 0.0496
2 2 -1 0.1039
-2 -2 1 0.0911
0 2 -1 0.0951
0 -2 1 0.0701
1 1 -3 0.1077
1 -1 1 0.1019
-1 0 3 0.1114
-2 1 0 0.1247
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
N101 Fe11 N104 89.89(13) . . ?
N102 Fe11 N101 89.95(14) . . ?
N102 Fe11 N103 90.13(14) . . ?
N102 Fe11 N104 179.32(16) . . ?
N103 Fe11 N101 178.02(16) . . ?
N103 Fe11 N104 90.01(14) . . ?
C102 N101 Fe11 127.8(3) . . ?
C105 N101 Fe11 127.6(3) . . ?
C105 N101 C102 104.5(3) . . ?
C107 N102 Fe11 127.9(3) . . ?
C107 N102 C110 103.9(3) . . ?
C110 N102 Fe11 128.2(3) . . ?
C112 N103 Fe11 127.3(3) . . ?
C115 N103 Fe11 128.0(3) . . ?
C115 N103 C112 104.7(3) . . ?
C117 N104 Fe11 127.1(3) . . ?
C117 N104 C120 104.7(3) . . ?
C120 N104 Fe11 128.1(3) . . ?
C102 C101 C120 123.2(4) . . ?
C102 C101 C121 118.5(4) . . ?
C120 C101 C121 118.3(4) . . ?
N101 C102 C103 109.9(4) . . ?
C101 C102 N101 125.6(4) . . ?
C101 C102 C103 124.5(4) . . ?
C102 C103 H103 126.3 . . ?
C104 C103 C102 107.5(4) . . ?
C104 C103 H103 126.3 . . ?
C103 C104 H104 126.1 . . ?
C103 C104 C105 107.8(4) . . ?
C105 C104 H104 126.1 . . ?
N101 C105 C104 110.3(3) . . ?
C106 C105 N101 125.4(4) . . ?
C106 C105 C104 124.3(4) . . ?
C105 C106 C107 123.4(4) . . ?
C105 C106 C127 117.7(4) . . ?
C107 C106 C127 118.8(4) . . ?
N102 C107 C108 110.9(4) . . ?
C106 C107 N102 125.6(4) . . ?
C106 C107 C108 123.5(4) . . ?
C107 C108 H108 126.7 . . ?
C109 C108 C107 106.7(4) . . ?
C109 C108 H108 126.7 . . ?
C108 C109 H109 126.2 . . ?
C108 C109 C110 107.7(4) . . ?
C110 C109 H109 126.2 . . ?
N102 C110 C109 110.9(4) . . ?
C111 C110 N102 124.4(4) . . ?
C111 C110 C109 124.7(4) . . ?
C110 C111 C112 124.4(4) . . ?
C110 C111 C133 117.2(4) . . ?
C112 C111 C133 118.4(4) . . ?
N103 C112 C113 110.2(4) . . ?
C111 C112 N103 125.5(4) . . ?
C111 C112 C113 124.3(4) . . ?
C112 C113 H113 126.3 . . ?
C114 C113 C112 107.4(4) . . ?
C114 C113 H113 126.3 . . ?
C113 C114 H114 126.2 . . ?
C113 C114 C115 107.6(4) . . ?
C115 C114 H114 126.2 . . ?
N103 C115 C114 110.2(4) . . ?
C116 C115 N103 125.4(4) . . ?
C116 C115 C114 124.4(4) . . ?
C115 C116 C117 123.6(4) . . ?
C115 C116 C139 118.5(4) . . ?
C117 C116 C139 117.9(4) . . ?
N104 C117 C118 109.9(3) . . ?
C116 C117 N104 125.8(4) . . ?
C116 C117 C118 124.3(4) . . ?
C117 C118 H118 126.5 . . ?
C119 C118 C117 107.0(4) . . ?
C119 C118 H118 126.5 . . ?
C118 C119 H119 126.0 . . ?
C118 C119 C120 108.0(4) . . ?
C120 C119 H119 126.0 . . ?
N104 C120 C101 125.2(4) . . ?
N104 C120 C119 110.3(4) . . ?
C101 C120 C119 124.6(4) . . ?
C122 C121 C101 120.6(4) . . ?
C126 C121 C101 121.6(4) . . ?
C126 C121 C122 117.7(4) . . ?
C121 C122 H122 119.5 . . ?
C123 C122 C121 121.0(5) . . ?
C123 C122 H122 119.5 . . ?
C122 C123 H123 119.9 . . ?
C124 C123 C122 120.2(5) . . ?
C124 C123 H123 119.9 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(5) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C125 121.5(5) . . ?
C121 C126 H126 119.3 . . ?
C125 C126 H126 119.3 . . ?
C128 C127 C106 120.5(4) . . ?
C128 C127 C132 117.7(4) . . ?
C132 C127 C106 121.7(4) . . ?
C127 C128 H128 119.5 . . ?
C129 C128 C127 120.9(5) . . ?
C129 C128 H128 119.5 . . ?
C128 C129 H129 119.4 . . ?
C128 C129 C130 121.2(5) . . ?
C130 C129 H129 119.4 . . ?
C129 C130 H130 120.5 . . ?
C131 C130 C129 119.0(5) . . ?
C131 C130 H130 120.5 . . ?
C130 C131 H131 119.9 . . ?
C130 C131 C132 120.2(5) . . ?
C132 C131 H131 119.9 . . ?
C127 C132 H132 119.6 . . ?
C131 C132 C127 120.9(5) . . ?
C131 C132 H132 119.6 . . ?
C134 C133 C111 121.6(4) . . ?
C138 C133 C111 120.7(4) . . ?
C138 C133 C134 117.8(4) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 C133 121.1(4) . . ?
C135 C134 H134 119.5 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.1(5) . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(4) . . ?
C137 C136 H136 119.9 . . ?
C136 C137 H137 120.3 . . ?
C136 C137 C138 119.5(5) . . ?
C138 C137 H137 120.3 . . ?
C133 C138 C137 121.3(5) . . ?
C133 C138 H138 119.3 . . ?
C137 C138 H138 119.3 . . ?
C140 C139 C116 121.0(4) . . ?
C144 C139 C116 120.8(4) . . ?
C144 C139 C140 118.2(4) . . ?
C139 C140 H140 119.9 . . ?
C141 C140 C139 120.1(5) . . ?
C141 C140 H140 119.9 . . ?
C140 C141 H141 119.2 . . ?
C142 C141 C140 121.6(5) . . ?
C142 C141 H141 119.2 . . ?
C141 C142 H142 120.6 . . ?
C141 C142 C143 118.7(5) . . ?
C143 C142 H142 120.6 . . ?
C142 C143 H143 119.9 . . ?
C144 C143 C142 120.1(5) . . ?
C144 C143 H143 119.9 . . ?
C139 C144 H144 119.4 . . ?
C143 C144 C139 121.2(5) . . ?
C143 C144 H144 119.4 . . ?
C201 P21 C202 108.7(2) . . ?
C201 P21 C206 109.6(3) . . ?
C201 P21 C210 110.1(2) . . ?
C202 P21 C206 109.2(2) . . ?
C202 P21 C210 109.8(2) . . ?
C210 P21 C206 109.5(2) . . ?
H21A C21A H21B 107.5 . . ?
C22A C21A H21A 108.4 . . ?
C22A C21A H21B 108.4 . . ?
C210 C21A H21A 108.4 . . ?
C210 C21A H21B 108.4 . . ?
C210 C21A C22A 115.3(8) . . ?
H21C C21B H21D 108.1 . . ?
C22B C21B H21C 109.5 . . ?
C22B C21B H21D 109.5 . . ?
C210 C21B H21C 109.5 . . ?
C210 C21B H21D 109.5 . . ?
C210 C21B C22B 110.8(9) . . ?
C21A C22A H22A 109.4 . . ?
C21A C22A H22B 109.4 . . ?
H22A C22A H22B 108.0 . . ?
C23A C22A C21A 111.3(10) . . ?
C23A C22A H22A 109.4 . . ?
C23A C22A H22B 109.4 . . ?
C21B C22B H22C 107.9 . . ?
C21B C22B H22D 107.9 . . ?
H22C C22B H22D 107.2 . . ?
C23B C22B C21B 117.4(14) . . ?
C23B C22B H22C 107.9 . . ?
C23B C22B H22D 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P21 C201 H20A 109.5 . . ?
P21 C201 H20B 109.5 . . ?
P21 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
P21 C202 H20D 108.8 . . ?
P21 C202 H20E 108.8 . . ?
H20D C202 H20E 107.7 . . ?
C203 C202 P21 113.7(3) . . ?
C203 C202 H20D 108.8 . . ?
C203 C202 H20E 108.8 . . ?
C202 C203 H20F 108.9 . . ?
C202 C203 H20G 108.9 . . ?
H20F C203 H20G 107.7 . . ?
C204 C203 C202 113.5(4) . . ?
C204 C203 H20F 108.9 . . ?
C204 C203 H20G 108.9 . . ?
C203 C204 H20H 109.4 . . ?
C203 C204 H20I 109.4 . . ?
C203 C204 C205 111.3(4) . . ?
H20H C204 H20I 108.0 . . ?
C205 C204 H20H 109.4 . . ?
C205 C204 H20I 109.4 . . ?
C204 C205 H20J 109.5 . . ?
C204 C205 H20K 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20J C205 H20K 109.5 . . ?
H20J C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
P21 C206 H20M 108.5 . . ?
P21 C206 H20N 108.5 . . ?
H20M C206 H20N 107.5 . . ?
C207 C206 P21 115.2(3) . . ?
C207 C206 H20M 108.5 . . ?
C207 C206 H20N 108.5 . . ?
C206 C207 H20O 108.7 . . ?
C206 C207 H20P 108.7 . . ?
C206 C207 C208 114.4(4) . . ?
H20O C207 H20P 107.6 . . ?
C208 C207 H20O 108.7 . . ?
C208 C207 H20P 108.7 . . ?
C207 C208 H20Q 108.6 . . ?
C207 C208 H20R 108.6 . . ?
C207 C208 C209 114.6(5) . . ?
H20Q C208 H20R 107.6 . . ?
C209 C208 H20Q 108.6 . . ?
C209 C208 H20R 108.6 . . ?
C208 C209 H20S 109.5 . . ?
C208 C209 H20T 109.5 . . ?
C208 C209 H20U 109.5 . . ?
H20S C209 H20T 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
P21 C210 H21E 108.1 . . ?
P21 C210 H21F 108.1 . . ?
P21 C210 H21G 108.1 . . ?
P21 C210 H21H 108.1 . . ?
C21A C210 P21 116.9(5) . . ?
C21A C210 H21E 108.1 . . ?
C21A C210 H21F 108.1 . . ?
C21B C210 P21 116.8(5) . . ?
C21B C210 H21G 108.1 . . ?
C21B C210 H21H 108.1 . . ?
H21E C210 H21F 107.3 . . ?
H21G C210 H21H 107.3 . . ?
C302 C301 C306 117.7(5) . . ?
C302 C301 C307 121.4(5) . . ?
C306 C301 C307 121.0(5) . . ?
C301 C302 H302 119.1 . . ?
C301 C302 C303 121.9(5) . . ?
C303 C302 H302 119.1 . . ?
C302 C303 H303 119.9 . . ?
C302 C303 C304 120.2(5) . . ?
C304 C303 H303 119.9 . . ?
C303 C304 H304 120.4 . . ?
C305 C304 C303 119.2(5) . . ?
C305 C304 H304 120.4 . . ?
C304 C305 H305 119.8 . . ?
C304 C305 C306 120.5(5) . . ?
C306 C305 H305 119.8 . . ?
C301 C306 H306 119.7 . . ?
C305 C306 C301 120.6(5) . . ?
C305 C306 H306 119.7 . . ?
C301 C307 H30A 109.5 . . ?
C301 C307 H30B 109.5 . . ?
C301 C307 H30C 109.5 . . ?
H30A C307 H30B 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 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
Fe11 N101 1.981(3) . ?
Fe11 N102 1.973(3) . ?
Fe11 N103 1.974(3) . ?
Fe11 N104 1.982(3) . ?
N101 C102 1.406(5) . ?
N101 C105 1.395(5) . ?
N102 C107 1.389(5) . ?
N102 C110 1.400(5) . ?
N103 C112 1.397(5) . ?
N103 C115 1.396(5) . ?
N104 C117 1.397(5) . ?
N104 C120 1.401(5) . ?
C101 C102 1.388(6) . ?
C101 C120 1.402(6) . ?
C101 C121 1.487(5) . ?
C102 C103 1.434(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.347(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.429(5) . ?
C105 C106 1.387(6) . ?
C106 C107 1.388(5) . ?
C106 C127 1.502(6) . ?
C107 C108 1.434(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.354(6) . ?
C109 H109 0.9500 . ?
C109 C110 1.415(6) . ?
C110 C111 1.382(6) . ?
C111 C112 1.382(6) . ?
C111 C133 1.501(5) . ?
C112 C113 1.433(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.352(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.432(5) . ?
C115 C116 1.376(5) . ?
C116 C117 1.391(5) . ?
C116 C139 1.509(6) . ?
C117 C118 1.444(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.353(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.421(6) . ?
C121 C122 1.399(6) . ?
C121 C126 1.382(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.383(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.367(8) . ?
C124 H124 0.9500 . ?
C124 C125 1.384(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.388(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.391(6) . ?
C127 C132 1.400(6) . ?
C128 H128 0.9500 . ?
C128 C129 1.373(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.381(7) . ?
C130 H130 0.9500 . ?
C130 C131 1.378(6) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(6) . ?
C133 C138 1.387(6) . ?
C134 H134 0.9500 . ?
C134 C135 1.389(6) . ?
C135 H135 0.9500 . ?
C135 C136 1.370(6) . ?
C136 H136 0.9500 . ?
C136 C137 1.380(7) . ?
C137 H137 0.9500 . ?
C137 C138 1.394(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.389(6) . ?
C139 C144 1.388(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.379(6) . ?
C141 H141 0.9500 . ?
C141 C142 1.367(7) . ?
C142 H142 0.9500 . ?
C142 C143 1.389(7) . ?
C143 H143 0.9500 . ?
C143 C144 1.375(6) . ?
C144 H144 0.9500 . ?
P21 C201 1.772(5) . ?
P21 C202 1.783(4) . ?
P21 C206 1.803(5) . ?
P21 C210 1.796(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.533(15) . ?
C21A C210 1.512(9) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.508(14) . ?
C21B C210 1.473(9) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.508(12) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.499(14) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 C203 1.550(6) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 C204 1.507(6) . ?
C204 H20H 0.9900 . ?
C204 H20I 0.9900 . ?
C204 C205 1.507(6) . ?
C205 H20J 0.9800 . ?
C205 H20K 0.9800 . ?
C205 H20L 0.9800 . ?
C206 H20M 0.9900 . ?
C206 H20N 0.9900 . ?
C206 C207 1.509(6) . ?
C207 H20O 0.9900 . ?
C207 H20P 0.9900 . ?
C207 C208 1.510(7) . ?
C208 H20Q 0.9900 . ?
C208 H20R 0.9900 . ?
C208 C209 1.511(8) . ?
C209 H20S 0.9800 . ?
C209 H20T 0.9800 . ?
C209 H20U 0.9800 . ?
C210 H21E 0.9900 . ?
C210 H21F 0.9900 . ?
C210 H21G 0.9900 . ?
C210 H21H 0.9900 . ?
C301 C302 1.368(7) . ?
C301 C306 1.386(7) . ?
C301 C307 1.500(7) . ?
C302 H302 0.9500 . ?
C302 C303 1.370(7) . ?
C303 H303 0.9500 . ?
C303 C304 1.371(7) . ?
C304 H304 0.9500 . ?
C304 C305 1.367(7) . ?
C305 H305 0.9500 . ?
C305 C306 1.384(7) . ?
C306 H306 0.9500 . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe11 N101 C102 C101 -2.0(7) . . . . ?
Fe11 N101 C102 C103 178.0(3) . . . . ?
Fe11 N101 C105 C104 -179.0(3) . . . . ?
Fe11 N101 C105 C106 0.9(6) . . . . ?
Fe11 N102 C107 C106 2.4(6) . . . . ?
Fe11 N102 C107 C108 -177.1(3) . . . . ?
Fe11 N102 C110 C109 176.8(3) . . . . ?
Fe11 N102 C110 C111 -2.3(7) . . . . ?
Fe11 N103 C112 C111 -0.7(7) . . . . ?
Fe11 N103 C112 C113 179.3(3) . . . . ?
Fe11 N103 C115 C114 -179.1(3) . . . . ?
Fe11 N103 C115 C116 3.2(7) . . . . ?
Fe11 N104 C117 C116 4.2(6) . . . . ?
Fe11 N104 C117 C118 -176.9(3) . . . . ?
Fe11 N104 C120 C101 -3.1(6) . . . . ?
Fe11 N104 C120 C119 176.8(3) . . . . ?
N101 C102 C103 C104 1.6(5) . . . . ?
N101 C105 C106 C107 -2.0(7) . . . . ?
N101 C105 C106 C127 178.1(4) . . . . ?
N102 C107 C108 C109 -0.1(5) . . . . ?
N102 C110 C111 C112 -0.1(7) . . . . ?
N102 C110 C111 C133 -179.6(4) . . . . ?
N103 C112 C113 C114 -0.3(5) . . . . ?
N103 C115 C116 C117 -1.6(7) . . . . ?
N103 C115 C116 C139 178.2(4) . . . . ?
N104 C117 C118 C119 -1.5(5) . . . . ?
C101 C102 C103 C104 -178.4(4) . . . . ?
C101 C121 C122 C123 -175.0(5) . . . . ?
C101 C121 C126 C125 175.9(4) . . . . ?
C102 N101 C105 C104 -0.1(5) . . . . ?
C102 N101 C105 C106 179.8(4) . . . . ?
C102 C101 C120 N104 3.3(7) . . . . ?
C102 C101 C120 C119 -176.7(4) . . . . ?
C102 C101 C121 C122 59.9(6) . . . . ?
C102 C101 C121 C126 -116.4(5) . . . . ?
C102 C103 C104 C105 -1.6(5) . . . . ?
C103 C104 C105 N101 1.1(5) . . . . ?
C103 C104 C105 C106 -178.8(4) . . . . ?
C104 C105 C106 C107 178.0(4) . . . . ?
C104 C105 C106 C127 -1.9(7) . . . . ?
C105 N101 C102 C101 179.2(4) . . . . ?
C105 N101 C102 C103 -0.9(5) . . . . ?
C105 C106 C107 N102 0.3(7) . . . . ?
C105 C106 C107 C108 179.7(4) . . . . ?
C105 C106 C127 C128 -78.1(5) . . . . ?
C105 C106 C127 C132 101.7(5) . . . . ?
C106 C107 C108 C109 -179.5(4) . . . . ?
C106 C127 C128 C129 179.9(4) . . . . ?
C106 C127 C132 C131 179.8(4) . . . . ?
C107 N102 C110 C109 -0.8(5) . . . . ?
C107 N102 C110 C111 -179.9(4) . . . . ?
C107 C106 C127 C128 102.0(5) . . . . ?
C107 C106 C127 C132 -78.2(6) . . . . ?
C107 C108 C109 C110 -0.5(5) . . . . ?
C108 C109 C110 N102 0.8(5) . . . . ?
C108 C109 C110 C111 179.9(5) . . . . ?
C109 C110 C111 C112 -179.0(5) . . . . ?
C109 C110 C111 C133 1.5(7) . . . . ?
C110 N102 C107 C106 -180.0(4) . . . . ?
C110 N102 C107 C108 0.6(5) . . . . ?
C110 C111 C112 N103 1.6(8) . . . . ?
C110 C111 C112 C113 -178.4(5) . . . . ?
C110 C111 C133 C134 -103.9(5) . . . . ?
C110 C111 C133 C138 74.9(6) . . . . ?
C111 C112 C113 C114 179.8(5) . . . . ?
C111 C133 C134 C135 178.4(4) . . . . ?
C111 C133 C138 C137 -178.6(4) . . . . ?
C112 N103 C115 C114 0.1(5) . . . . ?
C112 N103 C115 C116 -177.6(4) . . . . ?
C112 C111 C133 C134 76.6(6) . . . . ?
C112 C111 C133 C138 -104.6(5) . . . . ?
C112 C113 C114 C115 0.4(5) . . . . ?
C113 C114 C115 N103 -0.3(5) . . . . ?
C113 C114 C115 C116 177.4(5) . . . . ?
C114 C115 C116 C117 -179.0(4) . . . . ?
C114 C115 C116 C139 0.8(7) . . . . ?
C115 N103 C112 C111 -180.0(4) . . . . ?
C115 N103 C112 C113 0.1(5) . . . . ?
C115 C116 C117 N104 -2.3(7) . . . . ?
C115 C116 C117 C118 179.0(4) . . . . ?
C115 C116 C139 C140 -112.0(5) . . . . ?
C115 C116 C139 C144 68.7(6) . . . . ?
C116 C117 C118 C119 177.4(4) . . . . ?
C116 C139 C140 C141 178.9(4) . . . . ?
C116 C139 C144 C143 -178.7(4) . . . . ?
C117 N104 C120 C101 177.6(4) . . . . ?
C117 N104 C120 C119 -2.4(5) . . . . ?
C117 C116 C139 C140 67.7(6) . . . . ?
C117 C116 C139 C144 -111.6(5) . . . . ?
C117 C118 C119 C120 -0.1(5) . . . . ?
C118 C119 C120 N104 1.6(5) . . . . ?
C118 C119 C120 C101 -178.5(4) . . . . ?
C120 N104 C117 C116 -176.5(4) . . . . ?
C120 N104 C117 C118 2.4(5) . . . . ?
C120 C101 C102 N101 -0.7(7) . . . . ?
C120 C101 C102 C103 179.4(4) . . . . ?
C120 C101 C121 C122 -121.2(5) . . . . ?
C120 C101 C121 C126 62.5(6) . . . . ?
C121 C101 C102 N101 178.1(4) . . . . ?
C121 C101 C102 C103 -1.8(7) . . . . ?
C121 C101 C120 N104 -175.5(4) . . . . ?
C121 C101 C120 C119 4.5(7) . . . . ?
C121 C122 C123 C124 -1.7(8) . . . . ?
C122 C121 C126 C125 -0.5(7) . . . . ?
C122 C123 C124 C125 0.8(9) . . . . ?
C123 C124 C125 C126 0.1(8) . . . . ?
C124 C125 C126 C121 -0.3(8) . . . . ?
C126 C121 C122 C123 1.5(7) . . . . ?
C127 C106 C107 N102 -179.8(4) . . . . ?
C127 C106 C107 C108 -0.4(7) . . . . ?
C127 C128 C129 C130 -0.2(7) . . . . ?
C128 C127 C132 C131 -0.3(6) . . . . ?
C128 C129 C130 C131 0.7(7) . . . . ?
C129 C130 C131 C132 -0.9(7) . . . . ?
C130 C131 C132 C127 0.7(7) . . . . ?
C132 C127 C128 C129 0.0(6) . . . . ?
C133 C111 C112 N103 -178.9(4) . . . . ?
C133 C111 C112 C113 1.1(7) . . . . ?
C133 C134 C135 C136 1.5(7) . . . . ?
C134 C133 C138 C137 0.2(7) . . . . ?
C134 C135 C136 C137 -2.3(7) . . . . ?
C135 C136 C137 C138 2.1(7) . . . . ?
C136 C137 C138 C133 -1.0(7) . . . . ?
C138 C133 C134 C135 -0.4(7) . . . . ?
C139 C116 C117 N104 178.0(4) . . . . ?
C139 C116 C117 C118 -0.8(7) . . . . ?
C139 C140 C141 C142 0.4(7) . . . . ?
C140 C139 C144 C143 2.0(7) . . . . ?
C140 C141 C142 C143 0.7(8) . . . . ?
C141 C142 C143 C144 -0.5(7) . . . . ?
C142 C143 C144 C139 -0.8(7) . . . . ?
C144 C139 C140 C141 -1.8(7) . . . . ?
P21 C202 C203 C204 -166.4(4) . . . . ?
P21 C206 C207 C208 -179.9(4) . . . . ?
C22A C21A C210 P21 -176.6(7) . . . . ?
C22B C21B C210 P21 -166.6(8) . . . . ?
C201 P21 C202 C203 66.2(4) . . . . ?
C201 P21 C206 C207 -61.7(5) . . . . ?
C201 P21 C210 C21A -29.5(5) . . . . ?
C201 P21 C210 C21B 32.3(6) . . . . ?
C202 P21 C206 C207 179.4(4) . . . . ?
C202 P21 C210 C21A 90.1(5) . . . . ?
C202 P21 C210 C21B 151.9(6) . . . . ?
C202 C203 C204 C205 -174.9(4) . . . . ?
C206 P21 C202 C203 -174.3(4) . . . . ?
C206 P21 C210 C21A -150.0(5) . . . . ?
C206 P21 C210 C21B -88.2(6) . . . . ?
C206 C207 C208 C209 63.7(7) . . . . ?
C210 P21 C202 C203 -54.2(4) . . . . ?
C210 P21 C206 C207 59.1(5) . . . . ?
C210 C21A C22A C23A -64.2(13) . . . . ?
C210 C21B C22B C23B 66.5(17) . . . . ?
C301 C302 C303 C304 0.3(9) . . . . ?
C302 C301 C306 C305 0.2(8) . . . . ?
C302 C303 C304 C305 0.1(8) . . . . ?
C303 C304 C305 C306 -0.3(8) . . . . ?
C304 C305 C306 C301 0.2(8) . . . . ?
C306 C301 C302 C303 -0.4(8) . . . . ?
C307 C301 C302 C303 179.7(5) . . . . ?
C307 C301 C306 C305 -180.0(5) . . . . ?
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
-1.0004 0.9945 2.9969 -0.0415 -0.0425 0.0634
1.0004 -0.9945 -2.9969 0.0415 0.0425 -0.0634
-0.0002 0.9940 1.9973 -0.0491 -0.0562 0.0103
0.0002 -0.9940 -1.9973 0.0491 0.0562 -0.0103
2.0013 1.9947 -1.0013 -0.0219 -0.1121 -0.0890
-2.0013 -1.9947 1.0013 0.0219 0.1121 0.0890
0.0016 2.0009 -0.9998 0.0540 -0.0663 0.0149
-0.0016 -2.0009 0.9998 -0.0540 0.0663 -0.0149
1.0016 1.0038 -2.9978 0.0651 -0.0330 -0.0473
0.9989 -1.0048 0.9986 -0.0802 0.0057 -0.0589
-1.0010 -0.0047 2.9974 -0.0533 -0.0047 0.0554
-1.9991 1.0053 0.0011 0.0878 0.0080 0.1119
