#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:11:05 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706330.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_7706330
loop_
_publ_author_name
'Deorukhkar, Neel'
'Besnard, Céline'
'Guénée, Laure'
'Piguet, Claude'
_publ_section_title
;
 Tuning spin-crossover transition temperatures in non-symmetrical
 homoleptic meridional/facial [Fe(didentate)₃]²⁺
 complexes: what for and who cares about it?
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1206
_journal_page_last               1223
_journal_paper_doi               10.1039/d0dt03828h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H30 Fe N12, 2(Cl O4)'
_chemical_formula_sum            'C36 H30 Cl2 Fe N12 O8'
_chemical_formula_weight         885.47
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-05 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.483(3)
_cell_angle_beta                 94.246(3)
_cell_angle_gamma                89.407(4)
_cell_formula_units_Z            4
_cell_length_a                   14.8446(7)
_cell_length_b                   14.4714(7)
_cell_length_c                   17.0415(6)
_cell_measurement_reflns_used    10228
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      68.4140
_cell_measurement_theta_min      2.5180
_cell_volume                     3650.5(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 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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4670
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00   9.00   1.00    1.50    --  -37.94 -19.00-180.00  128
  2  ω    -38.00  -2.00   1.00    1.50    --  -37.94 125.00 -90.00   36
  3  ω   -116.00  -6.00   1.00    1.50    --  -37.94 -57.00 150.00  110
  4  ω    -87.00 -50.00   1.00    1.50    --  -37.94 125.00 -90.00   37
  5  ω     28.00  66.00   1.00    1.50    --   37.94-125.00  30.00   38
  6  ω      2.00  75.00   1.00    1.50    --   37.94 -99.00  90.00   73
  7  ω     20.00  78.00   1.00    6.00    --  100.00-111.00  30.00   58
  8  ω     72.00 145.00   1.00    6.00    --  100.00  45.00-120.00   73
  9  ω     68.00 110.00   1.00    6.00    --  100.00 -94.00  90.00   42
 10  ω     28.00 131.00   1.00    6.00    --  100.00 -61.00  30.00  103
 11  ω    102.00 129.00   1.00    6.00    --  100.00 111.00   0.00   27
 12  ω    140.00 173.00   1.00    6.00    --  100.00 111.00   0.00   33
 13  ω    100.00 174.00   1.00    6.00    --  100.00 111.00  60.00   74
 14  ω    120.00 177.00   1.00    6.00    --  100.00 111.00  30.00   57
 15  ω     70.00 158.00   1.00    6.00    --  100.00  45.00 120.00   88
 16  ω    125.00 151.00   1.00    6.00    --  100.00 178.00  60.00   26
 17  ω     36.00  98.00   1.00    6.00    --  100.00-111.00-150.00   62
 18  ω     21.00  47.00   1.00    6.00    --  100.00-111.00-120.00   26
 19  ω     60.00 110.00   1.00    6.00    --  100.00-111.00-120.00   50
 20  ω     57.00  84.00   1.00    6.00    --  100.00 178.00-180.00   27
 21  ω     27.00  70.00   1.00    6.00    --  100.00 -30.00 -90.00   43
 22  ω     87.00 131.00   1.00    6.00    --  100.00 -30.00 -90.00   44
 23  ω     50.00  77.00   1.00    6.00    --  100.00-111.00-180.00   27
 24  ω     52.00 112.00   1.00    6.00    --  100.00-111.00   0.00   60
 25  ω     77.00 165.00   1.00    6.00    --  100.00  30.00-180.00   88
 26  ω     54.00 113.00   1.00    6.00    --  100.00-111.00  60.00   59
 27  ω     13.00  40.00   1.00    6.00    --  100.00 -94.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0812007158
_diffrn_orient_matrix_UB_12      -0.0647292233
_diffrn_orient_matrix_UB_13      -0.0110714351
_diffrn_orient_matrix_UB_21      0.0582282953
_diffrn_orient_matrix_UB_22      0.0840824075
_diffrn_orient_matrix_UB_23      -0.0167474836
_diffrn_orient_matrix_UB_31      0.0290939115
_diffrn_orient_matrix_UB_32      0.0086618653
_diffrn_orient_matrix_UB_33      0.0884011319
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         69.000
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.286
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'dark red'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.194
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         13344
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0754
_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)+(0.1512P)²+2.6579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10797
_reflns_number_total             13344
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03828h2.cif
_cod_data_source_block           6_FeL6_180K
_cod_depositor_comments
'Adding full bibliography for 7706322--7706338.cif.'
_cod_database_code               7706330
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H30 Cl2 Fe N12 O8'
_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 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.870(2)
 0.130(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uiso(O3B) = Uiso(O3A)
Uiso(O2B) = Uiso(O2A)
Uiso(O1B) = Uiso(O1A)
Uiso(O4B) = Uiso(O4A)
Uanis(O15A) = Uanis(O15B)
Uanis(O14B) = Uanis(O14A)
Uanis(O16B) = Uanis(O16A)
4. Same fragment restrains
{O1B, O2B, O3B, O4B} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O1A, O2A, O3A, O4A}
5. Others
 Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=FVAR(1)
 Sof(O14B)=Sof(O15B)=Sof(O16B)=1-FVAR(2)
 Sof(O14A)=Sof(O15A)=Sof(O16A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C10B(H10B), C11B(H11B), C12B(H12B), C14B(H14B), C15B(H15B),
  C16B(H16B), C17B(H17B), C22B(H22B), C23B(H23B), C24B(H24B), C26B(H26B),
 C27B(H27B), C28B(H28B), C29B(H29B), C34B(H34B), C35B(H35B), C36B(H36B)
6.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C8B(H8BA,H8BB,
 H8BC), C20B(H20D,H20E,H20F), C32B(H32D,H32E,H32F)
;
_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 1.517
_oxdiff_exptl_absorpt_empirical_full_min 0.773
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 0.74859(5) 0.49436(6) 0.30005(4) 0.0412(2) Uani 1 1 d . . . . .
N1 N 0.6435(3) 0.4741(3) 0.2226(2) 0.0486(10) Uani 1 1 d . . . . .
N2 N 0.5386(3) 0.5353(4) 0.1377(3) 0.0565(12) Uani 1 1 d . . . . .
N3 N 0.7385(3) 0.6211(3) 0.2516(2) 0.0481(10) Uani 1 1 d . . . . .
N4 N 0.6397(4) 0.7139(4) 0.1684(3) 0.0600(12) Uani 1 1 d . . . . .
N5 N 0.8441(3) 0.5392(3) 0.3798(2) 0.0440(9) Uani 1 1 d . . . . .
N6 N 0.8767(3) 0.6104(3) 0.4951(2) 0.0500(10) Uani 1 1 d . . . . .
N7 N 0.6707(3) 0.5411(3) 0.3832(2) 0.0425(9) Uani 1 1 d . . . . .
N8 N 0.6771(3) 0.6146(4) 0.5097(2) 0.0516(10) Uani 1 1 d . . . . .
N9 N 0.7620(3) 0.3666(3) 0.3442(2) 0.0419(9) Uani 1 1 d . . . . .
N10 N 0.8417(3) 0.2352(3) 0.3494(2) 0.0471(10) Uani 1 1 d . . . . .
N11 N 0.8342(3) 0.4402(3) 0.2266(2) 0.0475(10) Uani 1 1 d . . . . .
N12 N 0.9293(3) 0.3093(4) 0.2081(3) 0.0579(12) Uani 1 1 d . . . . .
C1 C 0.5806(3) 0.4068(4) 0.2012(3) 0.0506(12) Uani 1 1 d . . . . .
C2 C 0.5759(4) 0.3152(5) 0.2239(3) 0.0563(13) Uani 1 1 d . . . . .
H2 H 0.621336 0.287686 0.258565 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5021(4) 0.2663(5) 0.1937(4) 0.0640(15) Uani 1 1 d . . . . .
H3 H 0.496246 0.203652 0.208615 0.077 Uiso 1 1 calc R U . . .
C4 C 0.4359(4) 0.3052(6) 0.1422(4) 0.0687(18) Uani 1 1 d . . . . .
H4 H 0.386665 0.268156 0.122718 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4389(4) 0.3941(6) 0.1186(3) 0.0642(17) Uani 1 1 d . . . . .
H5 H 0.392477 0.420800 0.084477 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5149(4) 0.4448(4) 0.1477(3) 0.0519(13) Uani 1 1 d . . . . .
C7 C 0.6167(4) 0.5496(4) 0.1840(3) 0.0495(12) Uani 1 1 d . . . . .
C8 C 0.4858(5) 0.6045(6) 0.0888(4) 0.0747(19) Uani 1 1 d . . . . .
H8A H 0.432898 0.574717 0.062018 0.112 Uiso 1 1 calc R U . . .
H8B H 0.523708 0.629667 0.049647 0.112 Uiso 1 1 calc R U . . .
H8C H 0.465832 0.654629 0.122660 0.112 Uiso 1 1 calc R U . . .
C9 C 0.6659(4) 0.6341(5) 0.1990(3) 0.0533(13) Uani 1 1 d . . . . .
C10 C 0.6865(5) 0.7888(5) 0.1915(4) 0.0637(15) Uani 1 1 d . . . . .
H10 H 0.668242 0.847398 0.170948 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7619(5) 0.7827(5) 0.2453(3) 0.0630(15) Uani 1 1 d . . . . .
H11 H 0.794594 0.836108 0.262554 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7868(4) 0.6969(4) 0.2722(3) 0.0533(13) Uani 1 1 d . . . . .
H12 H 0.839932 0.690465 0.306451 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9361(3) 0.5540(4) 0.3872(3) 0.0469(11) Uani 1 1 d . . . . .
C14 C 1.0037(4) 0.5366(5) 0.3369(3) 0.0542(13) Uani 1 1 d . . . . .
H14 H 0.990789 0.506260 0.287732 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0898(4) 0.5643(5) 0.3602(3) 0.0617(16) Uani 1 1 d . . . . .
H15 H 1.137243 0.551563 0.327162 0.074 Uiso 1 1 calc R U . . .
C16 C 1.1092(4) 0.6112(5) 0.4321(4) 0.0649(17) Uani 1 1 d . . . . .
H16 H 1.169081 0.631804 0.445106 0.078 Uiso 1 1 calc R U . . .
C17 C 1.0444(4) 0.6282(5) 0.4838(3) 0.0605(15) Uani 1 1 d . . . . .
H17 H 1.058383 0.657763 0.533131 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9561(4) 0.5996(4) 0.4601(3) 0.0503(12) Uani 1 1 d . . . . .
C19 C 0.8124(3) 0.5737(4) 0.4445(3) 0.0459(11) Uani 1 1 d . . . . .
C20 C 0.8652(4) 0.6542(5) 0.5726(3) 0.0624(15) Uani 1 1 d . . . . .
H20A H 0.923572 0.677109 0.594915 0.094 Uiso 1 1 calc R U . . .
H20B H 0.842278 0.608522 0.608139 0.094 Uiso 1 1 calc R U . . .
H20C H 0.822158 0.705798 0.566086 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7149(3) 0.5773(4) 0.4488(3) 0.0442(11) Uani 1 1 d . . . . .
C22 C 0.5862(4) 0.6160(5) 0.5052(3) 0.0578(14) Uani 1 1 d . . . . .
H22 H 0.556312 0.641620 0.547855 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5354(4) 0.5821(5) 0.4417(3) 0.0554(13) Uani 1 1 d . . . . .
H23 H 0.471302 0.584502 0.439610 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5802(3) 0.5437(4) 0.3799(3) 0.0462(11) Uani 1 1 d . . . . .
H24 H 0.546353 0.519131 0.335195 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7349(3) 0.3153(4) 0.4063(3) 0.0427(10) Uani 1 1 d . . . . .
C26 C 0.6712(3) 0.3321(4) 0.4618(3) 0.0477(11) Uani 1 1 d . . . . .
H26 H 0.635668 0.387168 0.460499 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6620(4) 0.2664(4) 0.5179(3) 0.0519(12) Uani 1 1 d . . . . .
H27 H 0.620047 0.277003 0.556557 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7125(4) 0.1841(5) 0.5202(3) 0.0554(13) Uani 1 1 d . . . . .
H28 H 0.703935 0.140508 0.560296 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7745(4) 0.1647(4) 0.4654(3) 0.0515(12) Uani 1 1 d . . . . .
H29 H 0.808063 0.108488 0.466230 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7851(4) 0.2324(4) 0.4088(3) 0.0468(11) Uani 1 1 d . . . . .
C31 C 0.8257(3) 0.3167(4) 0.3123(3) 0.0442(11) Uani 1 1 d . . . . .
C32 C 0.9056(4) 0.1596(5) 0.3322(3) 0.0584(14) Uani 1 1 d . . . . .
H32A H 0.951571 0.153470 0.376209 0.088 Uiso 1 1 calc R U . . .
H32B H 0.934895 0.173794 0.284088 0.088 Uiso 1 1 calc R U . . .
H32C H 0.872630 0.101438 0.324867 0.088 Uiso 1 1 calc R U . . .
C33 C 0.8667(3) 0.3555(4) 0.2452(3) 0.0474(12) Uani 1 1 d . . . . .
C34 C 0.9600(4) 0.3508(5) 0.1457(3) 0.0621(15) Uani 1 1 d . . . . .
H34 H 1.005147 0.320559 0.117815 0.075 Uiso 1 1 calc R U . . .
C35 C 0.9284(4) 0.4355(5) 0.1208(3) 0.0607(15) Uani 1 1 d . . . . .
H35 H 0.949649 0.462932 0.075295 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8647(4) 0.4805(4) 0.1632(3) 0.0512(12) Uani 1 1 d . . . . .
H36 H 0.842727 0.539915 0.147435 0.061 Uiso 1 1 calc R U . . .
Fe1B Fe 0.74714(5) 1.00459(6) 0.79953(4) 0.0430(2) Uani 1 1 d . . . . .
N1B N 0.8416(3) 0.9551(3) 0.8849(2) 0.0449(9) Uani 1 1 d . . . . .
N2B N 0.8713(3) 0.8891(4) 1.0020(2) 0.0503(10) Uani 1 1 d . . . . .
N3B N 0.7416(3) 0.8665(4) 0.7498(3) 0.0538(11) Uani 1 1 d . . . . .
N4B N 0.6445(4) 0.7693(4) 0.6690(3) 0.0596(12) Uani 1 1 d . . . . .
N5B N 0.6397(3) 1.0124(4) 0.7166(3) 0.0535(11) Uani 1 1 d . . . . .
N6B N 0.5383(3) 0.9426(4) 0.6346(3) 0.0626(13) Uani 1 1 d . . . . .
N7B N 0.6660(3) 0.9578(3) 0.8862(2) 0.0460(9) Uani 1 1 d . . . . .
N8B N 0.6725(3) 0.8845(4) 1.0112(3) 0.0565(12) Uani 1 1 d . . . . .
N9B N 0.7591(3) 1.1388(4) 0.8430(2) 0.0486(10) Uani 1 1 d . . . . .
N10B N 0.8402(3) 1.2685(3) 0.8497(2) 0.0475(10) Uani 1 1 d . . . . .
N11B N 0.8381(3) 1.0612(4) 0.7259(2) 0.0539(12) Uani 1 1 d . . . . .
N12B N 0.9311(4) 1.1924(4) 0.7109(3) 0.0657(13) Uani 1 1 d . . . . .
C1B C 0.9335(3) 0.9378(4) 0.8950(3) 0.0487(12) Uani 1 1 d . . . . .
C2B C 1.0023(4) 0.9528(5) 0.8460(3) 0.0566(14) Uani 1 1 d . . . . .
H2B H 0.990737 0.982326 0.796619 0.068 Uiso 1 1 calc R U . . .
C3B C 1.0884(4) 0.9230(5) 0.8715(4) 0.0609(15) Uani 1 1 d . . . . .
H3B H 1.136766 0.931535 0.838816 0.073 Uiso 1 1 calc R U . . .
C4B C 1.1052(4) 0.8809(5) 0.9444(4) 0.0667(17) Uani 1 1 d . . . . .
H4B H 1.165029 0.861202 0.960025 0.080 Uiso 1 1 calc R U . . .
C5B C 1.0393(4) 0.8668(5) 0.9940(4) 0.0602(15) Uani 1 1 d . . . . .
H5B H 1.052063 0.838864 1.043870 0.072 Uiso 1 1 calc R U . . .
C6B C 0.9517(4) 0.8952(4) 0.9683(3) 0.0537(13) Uani 1 1 d . . . . .
C7B C 0.8073(3) 0.9248(4) 0.9486(3) 0.0447(11) Uani 1 1 d . . . . .
C8B C 0.8580(4) 0.8527(5) 1.0798(3) 0.0640(16) Uani 1 1 d . . . . .
H8BA H 0.825218 0.794337 1.074279 0.096 Uiso 1 1 calc R U . . .
H8BB H 0.823067 0.897377 1.108979 0.096 Uiso 1 1 calc R U . . .
H8BC H 0.916893 0.842001 1.108382 0.096 Uiso 1 1 calc R U . . .
C9B C 0.6687(4) 0.8508(4) 0.6985(3) 0.0517(13) Uani 1 1 d . . . . .
C10B C 0.6919(5) 0.6960(5) 0.6932(3) 0.0633(15) Uani 1 1 d . . . . .
H10B H 0.674084 0.636547 0.674137 0.076 Uiso 1 1 calc R U . . .
C11B C 0.7676(5) 0.7039(5) 0.7463(3) 0.0637(15) Uani 1 1 d . . . . .
H11B H 0.801495 0.651075 0.763987 0.076 Uiso 1 1 calc R U . . .
C12B C 0.7913(4) 0.7919(5) 0.7723(3) 0.0568(14) Uani 1 1 d . . . . .
H12B H 0.844003 0.799662 0.806734 0.068 Uiso 1 1 calc R U . . .
C13B C 0.5745(4) 1.0774(5) 0.6928(3) 0.0584(14) Uani 1 1 d . . . . .
C14B C 0.5660(4) 1.1695(5) 0.7121(4) 0.0669(17) Uani 1 1 d . . . . .
H14B H 0.609609 1.199683 0.746648 0.080 Uiso 1 1 calc R U . . .
C15B C 0.4902(5) 1.2164(6) 0.6784(5) 0.081(2) Uani 1 1 d . . . . .
H15B H 0.481992 1.280104 0.690034 0.097 Uiso 1 1 calc R U . . .
C16B C 0.4257(5) 1.1709(7) 0.6276(5) 0.086(3) Uani 1 1 d . . . . .
H16B H 0.374612 1.204776 0.606377 0.103 Uiso 1 1 calc R U . . .
C17B C 0.4339(5) 1.0800(7) 0.6079(4) 0.079(2) Uani 1 1 d . . . . .
H17B H 0.389406 1.049892 0.574100 0.095 Uiso 1 1 calc R U . . .
C18B C 0.5114(4) 1.0326(5) 0.6398(3) 0.0609(15) Uani 1 1 d . . . . .
C19B C 0.6164(4) 0.9337(4) 0.6813(3) 0.0518(13) Uani 1 1 d . . . . .
C20B C 0.4873(5) 0.8714(7) 0.5883(4) 0.083(2) Uani 1 1 d . . . . .
H20D H 0.435447 0.852420 0.616490 0.124 Uiso 1 1 calc R U . . .
H20E H 0.526656 0.817747 0.580657 0.124 Uiso 1 1 calc R U . . .
H20F H 0.465962 0.896581 0.536979 0.124 Uiso 1 1 calc R U . . .
C21B C 0.7091(3) 0.9222(4) 0.9517(3) 0.0464(11) Uani 1 1 d . . . . .
C22B C 0.5816(4) 0.8812(5) 1.0051(3) 0.0608(15) Uani 1 1 d . . . . .
H22B H 0.551611 0.854647 1.046612 0.073 Uiso 1 1 calc R U . . .
C23B C 0.5310(4) 0.9148(5) 0.9412(3) 0.0583(14) Uani 1 1 d . . . . .
H23B H 0.467044 0.910554 0.937636 0.070 Uiso 1 1 calc R U . . .
C24B C 0.5749(3) 0.9547(4) 0.8823(3) 0.0512(12) Uani 1 1 d . . . . .
H24B H 0.540817 0.980503 0.838279 0.061 Uiso 1 1 calc R U . . .
C25B C 0.7309(3) 1.1933(4) 0.9038(3) 0.0495(12) Uani 1 1 d . . . . .
C26B C 0.6665(4) 1.1795(5) 0.9578(3) 0.0535(13) Uani 1 1 d . . . . .
H26B H 0.630311 1.125642 0.955213 0.064 Uiso 1 1 calc R U . . .
C27B C 0.6565(4) 1.2463(5) 1.0156(3) 0.0576(14) Uani 1 1 d . . . . .
H27B H 0.614210 1.236933 1.053973 0.069 Uiso 1 1 calc R U . . .
C28B C 0.7072(4) 1.3266(5) 1.0183(3) 0.0577(14) Uani 1 1 d . . . . .
H28B H 0.697977 1.371086 1.058264 0.069 Uiso 1 1 calc R U . . .
C29B C 0.7702(4) 1.3442(5) 0.9653(3) 0.0559(13) Uani 1 1 d . . . . .
H29B H 0.804222 1.399490 0.967151 0.067 Uiso 1 1 calc R U . . .
C30B C 0.7811(3) 1.2752(4) 0.9084(3) 0.0479(12) Uani 1 1 d . . . . .
C31B C 0.8236(3) 1.1866(4) 0.8125(3) 0.0479(12) Uani 1 1 d . . . . .
C32B C 0.9048(4) 1.3414(5) 0.8357(3) 0.0579(14) Uani 1 1 d . . . . .
H32D H 0.875937 1.401983 0.841837 0.087 Uiso 1 1 calc R U . . .
H32E H 0.924329 1.335157 0.782206 0.087 Uiso 1 1 calc R U . . .
H32F H 0.957410 1.335874 0.873744 0.087 Uiso 1 1 calc R U . . .
C33B C 0.8676(4) 1.1462(4) 0.7460(3) 0.0510(13) Uani 1 1 d . . . . .
C34B C 0.9630(5) 1.1505(7) 0.6490(4) 0.079(2) Uani 1 1 d . . . . .
H34B H 1.007510 1.181373 0.621886 0.094 Uiso 1 1 calc R U . . .
C35B C 0.9349(5) 1.0644(6) 0.6217(4) 0.075(2) Uani 1 1 d . . . . .
H35B H 0.958697 1.036612 0.576821 0.090 Uiso 1 1 calc R U . . .
C36B C 0.8713(4) 1.0207(6) 0.6623(3) 0.0658(17) Uani 1 1 d . . . . .
H36B H 0.850512 0.961392 0.645418 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32553(9) 0.57629(12) 0.28450(8) 0.0592(4) Uani 1 1 d . . . . .
O1A O 0.3338(4) 0.5350(4) 0.3607(3) 0.0735(14) Uiso 0.890(5) 1 d D . P A 1
O2A O 0.4142(4) 0.5923(5) 0.2602(4) 0.0868(17) Uiso 0.890(5) 1 d D . P A 1
O3A O 0.2738(4) 0.5195(5) 0.2308(4) 0.0820(16) Uiso 0.890(5) 1 d D . P A 1
O4A O 0.2810(4) 0.6650(4) 0.2929(3) 0.0673(13) Uiso 0.890(5) 1 d D . P A 1
O1B O 0.401(2) 0.482(3) 0.303(2) 0.0735(14) Uiso 0.110(5) 1 d D . P A 2
O2B O 0.347(3) 0.594(3) 0.215(2) 0.0868(17) Uiso 0.110(5) 1 d D . P A 2
O3B O 0.246(3) 0.492(3) 0.263(3) 0.0820(16) Uiso 0.110(5) 1 d D . P A 2
O4B O 0.315(3) 0.602(3) 0.351(2) 0.0673(13) Uiso 0.110(5) 1 d D . P A 2
Cl2 Cl 0.83428(11) 0.87894(12) 0.47581(9) 0.0661(4) Uani 1 1 d . . . . .
O5 O 0.8156(4) 0.7964(4) 0.4311(3) 0.0868(16) Uani 1 1 d . . . . .
O6 O 0.8486(6) 0.9529(5) 0.4235(4) 0.119(2) Uani 1 1 d . . . . .
O7 O 0.7617(4) 0.9023(6) 0.5215(4) 0.113(2) Uani 1 1 d . . . . .
O8 O 0.9157(4) 0.8654(5) 0.5241(3) 0.0926(16) Uani 1 1 d . . . . .
Cl3 Cl 0.83048(11) 0.62153(11) -0.02308(9) 0.0646(4) Uani 1 1 d . . . . .
O9 O 0.8575(5) 0.5527(5) -0.0777(4) 0.109(2) Uani 1 1 d . . . . .
O10 O 0.8053(5) 0.7031(4) -0.0644(3) 0.0954(18) Uani 1 1 d . . . . .
O11 O 0.7573(4) 0.5885(5) 0.0166(3) 0.0989(19) Uani 1 1 d . . . . .
O12 O 0.9045(5) 0.6397(5) 0.0316(4) 0.111(2) Uani 1 1 d . . . . .
Cl4 Cl 0.68016(9) 1.06000(13) 0.21548(9) 0.0638(4) Uani 1 1 d . . . . .
O13 O 0.7499(4) 1.0010(5) 0.2450(5) 0.114(3) Uani 1 1 d . . . . .
O14A O 0.7176(7) 1.1560(7) 0.2096(6) 0.090(2) Uani 0.560(6) 1 d . . P B 1
O15A O 0.6700(8) 1.0337(9) 0.1355(6) 0.094(3) Uani 0.560(6) 1 d . . P B 1
O16A O 0.5941(6) 1.0763(9) 0.2440(6) 0.093(2) Uani 0.560(6) 1 d . . P B 1
O14B O 0.6643(9) 1.1094(9) 0.2842(8) 0.090(2) Uani 0.440(6) 1 d . . P B 2
O15B O 0.6869(10) 1.1047(12) 0.1458(8) 0.094(3) Uani 0.440(6) 1 d . . P B 2
O16B O 0.6029(7) 0.9955(12) 0.2013(8) 0.093(2) Uani 0.440(6) 1 d . . P B 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0918
0 -1 -1 0.1184
3 5 4 0.0804
-2 2 5 0.0767
0 0 -1 0.1008
-1 0 0 0.1061
5 1 2 0.1197
3 -3 2 0.0914
-3 -5 0 0.1382
-1 0 2 0.0916
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
N1 Fe1 N3 80.47(19) . . ?
N1 Fe1 N5 168.95(19) . . ?
N1 Fe1 N7 93.05(17) . . ?
N1 Fe1 N9 99.30(18) . . ?
N1 Fe1 N11 91.77(17) . . ?
N5 Fe1 N3 90.47(18) . . ?
N5 Fe1 N7 80.23(17) . . ?
N5 Fe1 N9 90.04(17) . . ?
N7 Fe1 N3 87.91(18) . . ?
N7 Fe1 N9 94.71(17) . . ?
N9 Fe1 N3 177.38(17) . . ?
N11 Fe1 N3 96.96(19) . . ?
N11 Fe1 N5 95.62(17) . . ?
N11 Fe1 N7 173.65(16) . . ?
N11 Fe1 N9 80.43(18) . . ?
C1 N1 Fe1 139.6(4) . . ?
C7 N1 Fe1 113.5(4) . . ?
C7 N1 C1 106.4(4) . . ?
C6 N2 C8 125.7(5) . . ?
C7 N2 C6 106.9(5) . . ?
C7 N2 C8 127.4(6) . . ?
C9 N3 Fe1 115.1(4) . . ?
C12 N3 Fe1 128.1(3) . . ?
C12 N3 C9 116.2(5) . . ?
C9 N4 C10 117.8(5) . . ?
C13 N5 Fe1 139.8(4) . . ?
C19 N5 Fe1 114.1(3) . . ?
C19 N5 C13 105.8(4) . . ?
C18 N6 C20 126.3(5) . . ?
C19 N6 C18 105.9(4) . . ?
C19 N6 C20 127.8(5) . . ?
C21 N7 Fe1 116.0(3) . . ?
C24 N7 Fe1 127.2(3) . . ?
C24 N7 C21 116.7(4) . . ?
C21 N8 C22 116.0(5) . . ?
C25 N9 Fe1 139.9(3) . . ?
C31 N9 Fe1 113.1(3) . . ?
C31 N9 C25 106.2(4) . . ?
C30 N10 C32 123.7(5) . . ?
C31 N10 C30 106.7(4) . . ?
C31 N10 C32 129.7(5) . . ?
C33 N11 Fe1 115.6(3) . . ?
C36 N11 Fe1 127.1(4) . . ?
C36 N11 C33 117.2(5) . . ?
C33 N12 C34 116.3(6) . . ?
N1 C1 C2 130.7(5) . . ?
N1 C1 C6 108.6(5) . . ?
C2 C1 C6 120.7(5) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(6) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.5(6) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.1(6) . . ?
C6 C5 H5 121.9 . . ?
N2 C6 C1 106.4(5) . . ?
N2 C6 C5 131.7(6) . . ?
C1 C6 C5 121.7(6) . . ?
N1 C7 N2 111.7(5) . . ?
N1 C7 C9 119.1(4) . . ?
N2 C7 C9 129.0(5) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C7 111.5(5) . . ?
N4 C9 N3 125.2(6) . . ?
N4 C9 C7 123.2(5) . . ?
N4 C10 H10 119.3 . . ?
N4 C10 C11 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.4(6) . . ?
C12 C11 H11 121.3 . . ?
N3 C12 C11 122.0(5) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N5 C13 C14 132.1(5) . . ?
N5 C13 C18 107.4(5) . . ?
C14 C13 C18 120.5(5) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.6(6) . . ?
C18 C17 H17 121.7 . . ?
N6 C18 C13 107.3(4) . . ?
N6 C18 C17 131.3(5) . . ?
C17 C18 C13 121.4(5) . . ?
N5 C19 N6 113.6(5) . . ?
N5 C19 C21 117.9(4) . . ?
N6 C19 C21 128.2(5) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 C19 111.7(4) . . ?
N8 C21 N7 126.3(5) . . ?
N8 C21 C19 122.0(5) . . ?
N8 C22 H22 118.8 . . ?
N8 C22 C23 122.5(5) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.1(5) . . ?
C24 C23 H23 120.9 . . ?
N7 C24 C23 120.5(5) . . ?
N7 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N9 C25 C26 132.6(5) . . ?
N9 C25 C30 107.5(4) . . ?
C26 C25 C30 119.9(5) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.7(5) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(5) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.5(5) . . ?
C30 C29 H29 121.8 . . ?
N10 C30 C25 107.3(5) . . ?
N10 C30 C29 130.4(5) . . ?
C29 C30 C25 122.3(5) . . ?
N9 C31 N10 112.3(4) . . ?
N9 C31 C33 117.6(5) . . ?
N10 C31 C33 130.1(5) . . ?
N10 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
N10 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N11 C33 C31 112.5(5) . . ?
N12 C33 N11 125.8(5) . . ?
N12 C33 C31 121.7(5) . . ?
N12 C34 H34 119.1 . . ?
N12 C34 C35 121.9(6) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(5) . . ?
C36 C35 H35 120.6 . . ?
N11 C36 C35 120.0(6) . . ?
N11 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N1B Fe1B N3B 87.81(18) . . ?
N1B Fe1B N7B 77.52(16) . . ?
N1B Fe1B N9B 92.04(17) . . ?
N1B Fe1B N11B 97.32(17) . . ?
N5B Fe1B N1B 162.2(2) . . ?
N5B Fe1B N3B 76.9(2) . . ?
N5B Fe1B N7B 92.56(17) . . ?
N5B Fe1B N9B 103.76(19) . . ?
N5B Fe1B N11B 93.96(17) . . ?
N7B Fe1B N3B 87.70(18) . . ?
N9B Fe1B N3B 176.46(17) . . ?
N9B Fe1B N7B 95.73(18) . . ?
N9B Fe1B N11B 78.22(19) . . ?
N11B Fe1B N3B 98.28(19) . . ?
N11B Fe1B N7B 172.01(17) . . ?
C1B N1B Fe1B 139.2(4) . . ?
C7B N1B Fe1B 114.6(3) . . ?
C7B N1B C1B 106.1(4) . . ?
C6B N2B C7B 106.1(4) . . ?
C6B N2B C8B 126.3(5) . . ?
C7B N2B C8B 127.6(5) . . ?
C9B N3B Fe1B 114.4(4) . . ?
C12B N3B Fe1B 128.4(4) . . ?
C12B N3B C9B 116.2(5) . . ?
C10B N4B C9B 118.1(5) . . ?
C13B N5B Fe1B 136.7(5) . . ?
C19B N5B Fe1B 115.6(4) . . ?
C19B N5B C13B 107.1(5) . . ?
C18B N6B C19B 106.8(6) . . ?
C18B N6B C20B 124.1(6) . . ?
C19B N6B C20B 129.0(6) . . ?
C21B N7B Fe1B 116.7(3) . . ?
C21B N7B C24B 115.9(5) . . ?
C24B N7B Fe1B 127.3(4) . . ?
C21B N8B C22B 115.4(5) . . ?
C25B N9B Fe1B 140.1(4) . . ?
C31B N9B Fe1B 113.7(4) . . ?
C31B N9B C25B 105.2(5) . . ?
C30B N10B C32B 122.2(5) . . ?
C31B N10B C30B 106.6(5) . . ?
C31B N10B C32B 131.2(5) . . ?
C33B N11B Fe1B 115.4(4) . . ?
C33B N11B C36B 117.5(6) . . ?
C36B N11B Fe1B 127.1(5) . . ?
C34B N12B C33B 115.6(7) . . ?
N1B C1B C2B 131.2(5) . . ?
N1B C1B C6B 108.1(5) . . ?
C2B C1B C6B 120.6(5) . . ?
C1B C2B H2B 121.2 . . ?
C3B C2B C1B 117.6(6) . . ?
C3B C2B H2B 121.2 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 121.0(6) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B H4B 118.7 . . ?
C5B C4B C3B 122.6(5) . . ?
C5B C4B H4B 118.7 . . ?
C4B C5B H5B 121.5 . . ?
C4B C5B C6B 117.0(6) . . ?
C6B C5B H5B 121.5 . . ?
N2B C6B C1B 107.0(4) . . ?
N2B C6B C5B 131.7(6) . . ?
C5B C6B C1B 121.3(6) . . ?
N1B C7B N2B 112.8(4) . . ?
N1B C7B C21B 119.4(4) . . ?
N2B C7B C21B 127.4(5) . . ?
N2B C8B H8BA 109.5 . . ?
N2B C8B H8BB 109.5 . . ?
N2B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N3B C9B C19B 112.4(5) . . ?
N4B C9B N3B 125.3(6) . . ?
N4B C9B C19B 122.3(5) . . ?
N4B C10B H10B 119.3 . . ?
N4B C10B C11B 121.4(6) . . ?
C11B C10B H10B 119.3 . . ?
C10B C11B H11B 121.3 . . ?
C12B C11B C10B 117.3(6) . . ?
C12B C11B H11B 121.3 . . ?
N3B C12B C11B 121.6(6) . . ?
N3B C12B H12B 119.2 . . ?
C11B C12B H12B 119.2 . . ?
N5B C13B C18B 107.0(6) . . ?
C14B C13B N5B 131.0(6) . . ?
C14B C13B C18B 122.0(6) . . ?
C13B C14B H14B 121.6 . . ?
C13B C14B C15B 116.8(8) . . ?
C15B C14B H14B 121.6 . . ?
C14B C15B H15B 119.4 . . ?
C14B C15B C16B 121.1(8) . . ?
C16B C15B H15B 119.4 . . ?
C15B C16B H16B 118.8 . . ?
C17B C16B C15B 122.4(7) . . ?
C17B C16B H16B 118.8 . . ?
C16B C17B H17B 121.5 . . ?
C16B C17B C18B 116.9(8) . . ?
C18B C17B H17B 121.5 . . ?
N6B C18B C13B 107.3(5) . . ?
N6B C18B C17B 131.9(7) . . ?
C13B C18B C17B 120.6(7) . . ?
N5B C19B N6B 111.7(6) . . ?
N5B C19B C9B 120.1(5) . . ?
N6B C19B C9B 128.1(6) . . ?
N6B C20B H20D 109.5 . . ?
N6B C20B H20E 109.5 . . ?
N6B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N7B C21B C7B 111.7(4) . . ?
N8B C21B N7B 127.3(5) . . ?
N8B C21B C7B 121.0(5) . . ?
N8B C22B H22B 118.8 . . ?
N8B C22B C23B 122.3(6) . . ?
C23B C22B H22B 118.8 . . ?
C22B C23B H23B 120.8 . . ?
C22B C23B C24B 118.4(5) . . ?
C24B C23B H23B 120.8 . . ?
N7B C24B C23B 120.7(5) . . ?
N7B C24B H24B 119.6 . . ?
C23B C24B H24B 119.6 . . ?
N9B C25B C26B 131.9(6) . . ?
N9B C25B C30B 109.2(5) . . ?
C26B C25B C30B 118.9(5) . . ?
C25B C26B H26B 120.8 . . ?
C27B C26B C25B 118.4(6) . . ?
C27B C26B H26B 120.8 . . ?
C26B C27B H27B 119.5 . . ?
C26B C27B C28B 121.1(5) . . ?
C28B C27B H27B 119.5 . . ?
C27B C28B H28B 118.7 . . ?
C29B C28B C27B 122.6(6) . . ?
C29B C28B H28B 118.7 . . ?
C28B C29B H29B 122.1 . . ?
C28B C29B C30B 115.7(6) . . ?
C30B C29B H29B 122.1 . . ?
N10B C30B C25B 105.8(5) . . ?
N10B C30B C29B 130.9(6) . . ?
C29B C30B C25B 123.3(5) . . ?
N9B C31B N10B 113.1(5) . . ?
N9B C31B C33B 118.3(5) . . ?
N10B C31B C33B 128.6(5) . . ?
N10B C32B H32D 109.5 . . ?
N10B C32B H32E 109.5 . . ?
N10B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N11B C33B C31B 113.4(5) . . ?
N12B C33B N11B 125.4(5) . . ?
N12B C33B C31B 121.2(6) . . ?
N12B C34B H34B 118.2 . . ?
N12B C34B C35B 123.5(7) . . ?
C35B C34B H34B 118.2 . . ?
C34B C35B H35B 121.4 . . ?
C36B C35B C34B 117.2(6) . . ?
C36B C35B H35B 121.4 . . ?
N11B C36B C35B 120.7(7) . . ?
N11B C36B H36B 119.7 . . ?
C35B C36B H36B 119.7 . . ?
O1A Cl1 O4A 107.0(3) . . ?
O2A Cl1 O1A 108.6(4) . . ?
O2A Cl1 O4A 108.2(4) . . ?
O3A Cl1 O1A 110.3(4) . . ?
O3A Cl1 O2A 112.4(4) . . ?
O3A Cl1 O4A 110.2(3) . . ?
O2B Cl1 O1B 97(2) . . ?
O2B Cl1 O3B 99(2) . . ?
O3B Cl1 O1B 84.5(17) . . ?
O4B Cl1 O1B 101(2) . . ?
O4B Cl1 O2B 150(3) . . ?
O4B Cl1 O3B 106(2) . . ?
O6 Cl2 O5 109.3(4) . . ?
O7 Cl2 O5 110.9(4) . . ?
O7 Cl2 O6 109.2(5) . . ?
O7 Cl2 O8 111.2(4) . . ?
O8 Cl2 O5 108.6(4) . . ?
O8 Cl2 O6 107.6(5) . . ?
O10 Cl3 O9 109.1(4) . . ?
O10 Cl3 O12 109.6(4) . . ?
O11 Cl3 O9 109.4(4) . . ?
O11 Cl3 O10 110.3(4) . . ?
O11 Cl3 O12 109.8(4) . . ?
O12 Cl3 O9 108.5(5) . . ?
O13 Cl4 O14A 108.5(5) . . ?
O13 Cl4 O15A 102.2(6) . . ?
O13 Cl4 O16A 129.1(6) . . ?
O13 Cl4 O16B 102.4(6) . . ?
O15A Cl4 O14A 101.1(7) . . ?
O15A Cl4 O16A 109.7(6) . . ?
O16A Cl4 O14A 103.0(7) . . ?
O14B Cl4 O13 99.7(6) . . ?
O14B Cl4 O16B 106.2(8) . . ?
O15B Cl4 O13 120.2(7) . . ?
O15B Cl4 O14B 120.8(9) . . ?
O15B Cl4 O16B 105.6(8) . . ?
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 N1 1.989(4) . ?
Fe1 N3 2.018(5) . ?
Fe1 N5 1.999(4) . ?
Fe1 N7 2.003(4) . ?
Fe1 N9 2.005(4) . ?
Fe1 N11 1.998(4) . ?
N1 C1 1.384(7) . ?
N1 C7 1.323(8) . ?
N2 C6 1.375(8) . ?
N2 C7 1.370(7) . ?
N2 C8 1.487(8) . ?
N3 C9 1.362(7) . ?
N3 C12 1.347(8) . ?
N4 C9 1.315(8) . ?
N4 C10 1.334(9) . ?
N5 C13 1.381(7) . ?
N5 C19 1.323(7) . ?
N6 C18 1.366(7) . ?
N6 C19 1.348(7) . ?
N6 C20 1.481(7) . ?
N7 C21 1.356(6) . ?
N7 C24 1.341(6) . ?
N8 C21 1.324(7) . ?
N8 C22 1.346(7) . ?
N9 C25 1.384(6) . ?
N9 C31 1.328(7) . ?
N10 C30 1.363(7) . ?
N10 C31 1.354(7) . ?
N10 C32 1.483(7) . ?
N11 C33 1.345(8) . ?
N11 C36 1.342(7) . ?
N12 C33 1.333(7) . ?
N12 C34 1.338(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.397(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(8) . ?
C7 C9 1.443(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.396(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.364(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 C18 1.415(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.408(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(8) . ?
C19 C21 1.456(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.363(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(7) . ?
C25 C30 1.405(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(8) . ?
C31 C33 1.454(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.367(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C36 H36 0.9500 . ?
Fe1B N1B 2.071(4) . ?
Fe1B N3B 2.164(5) . ?
Fe1B N5B 2.054(4) . ?
Fe1B N7B 2.095(4) . ?
Fe1B N9B 2.078(5) . ?
Fe1B N11B 2.088(5) . ?
N1B C1B 1.383(6) . ?
N1B C7B 1.314(7) . ?
N2B C6B 1.367(7) . ?
N2B C7B 1.367(6) . ?
N2B C8B 1.457(7) . ?
N3B C9B 1.359(7) . ?
N3B C12B 1.344(8) . ?
N4B C9B 1.322(8) . ?
N4B C10B 1.319(9) . ?
N5B C13B 1.384(8) . ?
N5B C19B 1.321(8) . ?
N6B C18B 1.362(9) . ?
N6B C19B 1.362(7) . ?
N6B C20B 1.474(10) . ?
N7B C21B 1.349(7) . ?
N7B C24B 1.350(7) . ?
N8B C21B 1.311(7) . ?
N8B C22B 1.347(8) . ?
N9B C25B 1.383(7) . ?
N9B C31B 1.325(7) . ?
N10B C30B 1.381(7) . ?
N10B C31B 1.355(8) . ?
N10B C32B 1.466(8) . ?
N11B C33B 1.345(8) . ?
N11B C36B 1.350(7) . ?
N12B C33B 1.341(8) . ?
N12B C34B 1.328(9) . ?
C1B C2B 1.386(8) . ?
C1B C6B 1.404(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.385(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.394(10) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.356(10) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.400(7) . ?
C7B C21B 1.462(7) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C19B 1.442(9) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.395(9) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.384(10) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.376(10) . ?
C13B C18B 1.410(10) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.397(9) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.407(13) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.361(13) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.411(9) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.365(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.371(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.393(8) . ?
C25B C30B 1.405(9) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.389(9) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.390(10) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.374(9) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.402(8) . ?
C31B C33B 1.464(8) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C34B H34B 0.9500 . ?
C34B C35B 1.385(12) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.373(11) . ?
C36B H36B 0.9500 . ?
Cl1 O1A 1.431(6) . ?
Cl1 O2A 1.430(7) . ?
Cl1 O3A 1.413(7) . ?
Cl1 O4A 1.450(6) . ?
Cl1 O1B 1.77(3) . ?
Cl1 O2B 1.28(3) . ?
Cl1 O3B 1.73(4) . ?
Cl1 O4B 1.22(3) . ?
Cl2 O5 1.430(6) . ?
Cl2 O6 1.427(7) . ?
Cl2 O7 1.413(6) . ?
Cl2 O8 1.424(6) . ?
Cl3 O9 1.432(6) . ?
Cl3 O10 1.412(6) . ?
Cl3 O11 1.410(6) . ?
Cl3 O12 1.413(6) . ?
Cl4 O13 1.402(6) . ?
Cl4 O14A 1.509(12) . ?
Cl4 O15A 1.410(11) . ?
Cl4 O16A 1.416(9) . ?
Cl4 O14B 1.401(13) . ?
Cl4 O15B 1.368(15) . ?
Cl4 O16B 1.491(14) . ?
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 N1 C1 C2 -9.7(10) . . . . ?
Fe1 N1 C1 C6 170.8(4) . . . . ?
Fe1 N1 C7 N2 -173.5(3) . . . . ?
Fe1 N1 C7 C9 2.3(6) . . . . ?
Fe1 N3 C9 N4 170.6(4) . . . . ?
Fe1 N3 C9 C7 -5.7(6) . . . . ?
Fe1 N3 C12 C11 -166.8(4) . . . . ?
Fe1 N5 C13 C14 -4.2(10) . . . . ?
Fe1 N5 C13 C18 172.4(4) . . . . ?
Fe1 N5 C19 N6 -175.1(4) . . . . ?
Fe1 N5 C19 C21 -1.7(6) . . . . ?
Fe1 N7 C21 N8 177.8(4) . . . . ?
Fe1 N7 C21 C19 -0.3(6) . . . . ?
Fe1 N7 C24 C23 -177.3(4) . . . . ?
Fe1 N9 C25 C26 10.9(9) . . . . ?
Fe1 N9 C25 C30 -168.9(4) . . . . ?
Fe1 N9 C31 N10 172.3(3) . . . . ?
Fe1 N9 C31 C33 -7.8(5) . . . . ?
Fe1 N11 C33 N12 -174.8(4) . . . . ?
Fe1 N11 C33 C31 5.3(5) . . . . ?
Fe1 N11 C36 C35 176.1(4) . . . . ?
N1 C1 C2 C3 177.9(5) . . . . ?
N1 C1 C6 N2 -0.5(6) . . . . ?
N1 C1 C6 C5 -176.4(5) . . . . ?
N1 C7 C9 N3 2.3(7) . . . . ?
N1 C7 C9 N4 -174.1(5) . . . . ?
N2 C7 C9 N3 177.2(5) . . . . ?
N2 C7 C9 N4 0.8(9) . . . . ?
N4 C10 C11 C12 1.3(9) . . . . ?
N5 C13 C14 C15 176.5(6) . . . . ?
N5 C13 C18 N6 0.6(6) . . . . ?
N5 C13 C18 C17 -177.2(5) . . . . ?
N5 C19 C21 N7 1.3(7) . . . . ?
N5 C19 C21 N8 -176.8(5) . . . . ?
N6 C19 C21 N7 173.6(5) . . . . ?
N6 C19 C21 N8 -4.6(9) . . . . ?
N8 C22 C23 C24 0.7(10) . . . . ?
N9 C25 C26 C27 -178.5(5) . . . . ?
N9 C25 C30 N10 0.5(5) . . . . ?
N9 C25 C30 C29 179.6(5) . . . . ?
N9 C31 C33 N11 1.7(6) . . . . ?
N9 C31 C33 N12 -178.1(5) . . . . ?
N10 C31 C33 N11 -178.4(5) . . . . ?
N10 C31 C33 N12 1.8(8) . . . . ?
N12 C34 C35 C36 2.1(10) . . . . ?
C1 N1 C7 N2 -0.2(6) . . . . ?
C1 N1 C7 C9 175.5(5) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C1 C6 N2 -180.0(5) . . . . ?
C2 C1 C6 C5 4.1(8) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 C6 1.8(9) . . . . ?
C4 C5 C6 N2 -178.3(6) . . . . ?
C4 C5 C6 C1 -3.6(8) . . . . ?
C6 N2 C7 N1 -0.1(6) . . . . ?
C6 N2 C7 C9 -175.3(5) . . . . ?
C6 C1 C2 C3 -2.7(8) . . . . ?
C7 N1 C1 C2 179.9(6) . . . . ?
C7 N1 C1 C6 0.4(6) . . . . ?
C7 N2 C6 C1 0.3(6) . . . . ?
C7 N2 C6 C5 175.6(6) . . . . ?
C8 N2 C6 C1 -176.7(5) . . . . ?
C8 N2 C6 C5 -1.4(10) . . . . ?
C8 N2 C7 N1 176.9(5) . . . . ?
C8 N2 C7 C9 1.7(9) . . . . ?
C9 N3 C12 C11 3.4(8) . . . . ?
C9 N4 C10 C11 1.1(9) . . . . ?
C10 N4 C9 N3 -1.3(9) . . . . ?
C10 N4 C9 C7 174.6(5) . . . . ?
C10 C11 C12 N3 -3.6(9) . . . . ?
C12 N3 C9 N4 -0.9(8) . . . . ?
C12 N3 C9 C7 -177.2(5) . . . . ?
C13 N5 C19 N6 -0.3(6) . . . . ?
C13 N5 C19 C21 173.1(5) . . . . ?
C13 C14 C15 C16 -1.6(10) . . . . ?
C14 C13 C18 N6 177.7(5) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C14 C15 C16 C17 2.8(11) . . . . ?
C15 C16 C17 C18 -2.5(10) . . . . ?
C16 C17 C18 N6 -176.0(6) . . . . ?
C16 C17 C18 C13 1.2(9) . . . . ?
C18 N6 C19 N5 0.7(6) . . . . ?
C18 N6 C19 C21 -171.9(5) . . . . ?
C18 C13 C14 C15 0.3(9) . . . . ?
C19 N5 C13 C14 -176.8(6) . . . . ?
C19 N5 C13 C18 -0.2(6) . . . . ?
C19 N6 C18 C13 -0.7(6) . . . . ?
C19 N6 C18 C17 176.8(6) . . . . ?
C20 N6 C18 C13 179.6(5) . . . . ?
C20 N6 C18 C17 -2.8(10) . . . . ?
C20 N6 C19 N5 -179.7(5) . . . . ?
C20 N6 C19 C21 7.8(9) . . . . ?
C21 N7 C24 C23 0.0(8) . . . . ?
C21 N8 C22 C23 -0.6(9) . . . . ?
C22 N8 C21 N7 0.1(8) . . . . ?
C22 N8 C21 C19 178.0(5) . . . . ?
C22 C23 C24 N7 -0.5(9) . . . . ?
C24 N7 C21 N8 0.2(8) . . . . ?
C24 N7 C21 C19 -177.9(4) . . . . ?
C25 N9 C31 N10 0.4(5) . . . . ?
C25 N9 C31 C33 -179.6(4) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C25 C30 N10 -179.3(4) . . . . ?
C26 C25 C30 C29 -0.3(8) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 N10 177.9(5) . . . . ?
C28 C29 C30 C25 -0.9(8) . . . . ?
C30 N10 C31 N9 -0.1(6) . . . . ?
C30 N10 C31 C33 180.0(5) . . . . ?
C30 C25 C26 C27 1.3(7) . . . . ?
C31 N9 C25 C26 179.2(5) . . . . ?
C31 N9 C25 C30 -0.6(5) . . . . ?
C31 N10 C30 C25 -0.3(5) . . . . ?
C31 N10 C30 C29 -179.2(5) . . . . ?
C32 N10 C30 C25 -179.6(5) . . . . ?
C32 N10 C30 C29 1.5(9) . . . . ?
C32 N10 C31 N9 179.1(5) . . . . ?
C32 N10 C31 C33 -0.8(9) . . . . ?
C33 N11 C36 C35 -1.1(7) . . . . ?
C33 N12 C34 C35 -0.6(9) . . . . ?
C34 N12 C33 N11 -1.9(8) . . . . ?
C34 N12 C33 C31 178.0(5) . . . . ?
C34 C35 C36 N11 -1.1(9) . . . . ?
C36 N11 C33 N12 2.8(8) . . . . ?
C36 N11 C33 C31 -177.1(4) . . . . ?
Fe1B N1B C1B C2B 2.9(11) . . . . ?
Fe1B N1B C1B C6B -174.8(4) . . . . ?
Fe1B N1B C7B N2B 177.4(4) . . . . ?
Fe1B N1B C7B C21B 4.3(6) . . . . ?
Fe1B N3B C9B N4B -170.6(4) . . . . ?
Fe1B N3B C9B C19B 6.9(5) . . . . ?
Fe1B N3B C12B C11B 165.9(4) . . . . ?
Fe1B N5B C13B C14B 9.5(10) . . . . ?
Fe1B N5B C13B C18B -171.0(4) . . . . ?
Fe1B N5B C19B N6B 172.6(3) . . . . ?
Fe1B N5B C19B C9B -3.7(6) . . . . ?
Fe1B N7B C21B N8B -176.1(5) . . . . ?
Fe1B N7B C21B C7B 0.6(6) . . . . ?
Fe1B N7B C24B C23B 174.3(4) . . . . ?
Fe1B N9B C25B C26B -11.7(9) . . . . ?
Fe1B N9B C25B C30B 167.0(4) . . . . ?
Fe1B N9B C31B N10B -170.4(3) . . . . ?
Fe1B N9B C31B C33B 8.9(5) . . . . ?
Fe1B N11B C33B N12B 174.5(4) . . . . ?
Fe1B N11B C33B C31B -5.2(5) . . . . ?
Fe1B N11B C36B C35B -176.3(5) . . . . ?
N1B C1B C2B C3B -176.6(6) . . . . ?
N1B C1B C6B N2B -1.2(7) . . . . ?
N1B C1B C6B C5B 178.0(6) . . . . ?
N1B C7B C21B N7B -3.3(7) . . . . ?
N1B C7B C21B N8B 173.6(5) . . . . ?
N2B C7B C21B N7B -175.2(5) . . . . ?
N2B C7B C21B N8B 1.7(9) . . . . ?
N3B C9B C19B N5B -2.4(7) . . . . ?
N3B C9B C19B N6B -177.9(5) . . . . ?
N4B C9B C19B N5B 175.1(5) . . . . ?
N4B C9B C19B N6B -0.4(9) . . . . ?
N4B C10B C11B C12B -0.3(9) . . . . ?
N5B C13B C14B C15B -178.9(6) . . . . ?
N5B C13B C18B N6B 1.5(6) . . . . ?
N5B C13B C18B C17B 176.9(5) . . . . ?
N8B C22B C23B C24B -1.3(10) . . . . ?
N9B C25B C26B C27B 176.7(5) . . . . ?
N9B C25B C30B N10B -0.4(5) . . . . ?
N9B C25B C30B C29B -178.4(5) . . . . ?
N9B C31B C33B N11B -2.6(6) . . . . ?
N9B C31B C33B N12B 177.8(5) . . . . ?
N10B C31B C33B N11B 176.6(5) . . . . ?
N10B C31B C33B N12B -3.1(8) . . . . ?
N12B C34B C35B C36B -0.7(11) . . . . ?
C1B N1B C7B N2B 0.9(6) . . . . ?
C1B N1B C7B C21B -172.1(5) . . . . ?
C1B C2B C3B C4B -0.9(10) . . . . ?
C2B C1B C6B N2B -179.2(5) . . . . ?
C2B C1B C6B C5B 0.0(9) . . . . ?
C2B C3B C4B C5B -0.1(11) . . . . ?
C3B C4B C5B C6B 1.1(10) . . . . ?
C4B C5B C6B N2B 178.0(7) . . . . ?
C4B C5B C6B C1B -1.0(10) . . . . ?
C6B N2B C7B N1B -1.7(7) . . . . ?
C6B N2B C7B C21B 170.6(6) . . . . ?
C6B C1B C2B C3B 1.0(9) . . . . ?
C7B N1B C1B C2B 177.9(6) . . . . ?
C7B N1B C1B C6B 0.2(6) . . . . ?
C7B N2B C6B C1B 1.7(6) . . . . ?
C7B N2B C6B C5B -177.4(7) . . . . ?
C8B N2B C6B C1B -177.6(6) . . . . ?
C8B N2B C6B C5B 3.3(11) . . . . ?
C8B N2B C7B N1B 177.6(6) . . . . ?
C8B N2B C7B C21B -10.1(10) . . . . ?
C9B N3B C12B C11B -2.0(8) . . . . ?
C9B N4B C10B C11B -2.4(9) . . . . ?
C10B N4B C9B N3B 3.1(9) . . . . ?
C10B N4B C9B C19B -174.1(5) . . . . ?
C10B C11B C12B N3B 2.6(9) . . . . ?
C12B N3B C9B N4B -0.9(8) . . . . ?
C12B N3B C9B C19B 176.5(5) . . . . ?
C13B N5B C19B N6B 0.1(6) . . . . ?
C13B N5B C19B C9B -176.1(5) . . . . ?
C13B C14B C15B C16B 0.3(9) . . . . ?
C14B C13B C18B N6B -179.0(5) . . . . ?
C14B C13B C18B C17B -3.6(9) . . . . ?
C14B C15B C16B C17B -0.8(11) . . . . ?
C15B C16B C17B C18B -0.9(10) . . . . ?
C16B C17B C18B N6B 177.2(6) . . . . ?
C16B C17B C18B C13B 3.0(9) . . . . ?
C18B N6B C19B N5B 0.9(6) . . . . ?
C18B N6B C19B C9B 176.7(5) . . . . ?
C18B C13B C14B C15B 1.8(9) . . . . ?
C19B N5B C13B C14B 179.6(6) . . . . ?
C19B N5B C13B C18B -1.0(6) . . . . ?
C19B N6B C18B C13B -1.4(6) . . . . ?
C19B N6B C18B C17B -176.2(6) . . . . ?
C20B N6B C18B C13B 176.5(6) . . . . ?
C20B N6B C18B C17B 1.7(10) . . . . ?
C20B N6B C19B N5B -176.9(6) . . . . ?
C20B N6B C19B C9B -1.1(10) . . . . ?
C21B N7B C24B C23B -2.0(8) . . . . ?
C21B N8B C22B C23B 0.0(10) . . . . ?
C22B N8B C21B N7B 0.3(9) . . . . ?
C22B N8B C21B C7B -176.1(6) . . . . ?
C22B C23B C24B N7B 2.3(9) . . . . ?
C24B N7B C21B N8B 0.6(9) . . . . ?
C24B N7B C21B C7B 177.3(5) . . . . ?
C25B N9B C31B N10B 0.6(5) . . . . ?
C25B N9B C31B C33B 179.9(4) . . . . ?
C25B C26B C27B C28B 2.0(8) . . . . ?
C26B C25B C30B N10B 178.5(4) . . . . ?
C26B C25B C30B C29B 0.4(8) . . . . ?
C26B C27B C28B C29B -0.8(9) . . . . ?
C27B C28B C29B C30B -0.7(8) . . . . ?
C28B C29B C30B N10B -176.7(5) . . . . ?
C28B C29B C30B C25B 0.8(8) . . . . ?
C30B N10B C31B N9B -0.9(5) . . . . ?
C30B N10B C31B C33B 179.9(5) . . . . ?
C30B C25B C26B C27B -1.8(7) . . . . ?
C31B N9B C25B C26B -178.8(5) . . . . ?
C31B N9B C25B C30B -0.1(5) . . . . ?
C31B N10B C30B C25B 0.7(5) . . . . ?
C31B N10B C30B C29B 178.6(5) . . . . ?
C32B N10B C30B C25B -179.9(4) . . . . ?
C32B N10B C30B C29B -2.0(8) . . . . ?
C32B N10B C31B N9B 179.8(5) . . . . ?
C32B N10B C31B C33B 0.6(9) . . . . ?
C33B N11B C36B C35B 2.0(8) . . . . ?
C33B N12B C34B C35B -1.0(10) . . . . ?
C34B N12B C33B N11B 3.4(9) . . . . ?
C34B N12B C33B C31B -177.0(5) . . . . ?
C34B C35B C36B N11B 0.2(10) . . . . ?
C36B N11B C33B N12B -3.9(8) . . . . ?
C36B N11B C33B C31B 176.4(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.870(2)
2 0.130(2)
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
-0.9945 1.0006 -1.0045 -0.1344 0.0430 -0.1091
-0.0017 -0.9981 -0.9999 0.0755 -0.0673 -0.0971
3.0075 4.9822 4.0076 -0.1227 0.5269 0.4849
-1.9993 2.0017 4.9961 -0.3472 -0.0318 0.4008
0.0015 -0.0001 -1.0007 0.0112 0.0168 -0.0884
-0.9992 0.0027 -0.0030 -0.0813 -0.0579 -0.0293
4.9960 0.9848 2.0154 0.3196 0.3400 0.3320
2.9851 -3.0018 2.0129 0.4144 -0.1123 0.2388
-3.0133 -4.9819 -0.0046 0.0778 -0.5943 -0.1312
-1.0021 0.0028 1.9985 -0.1037 -0.0916 0.1475
