#------------------------------------------------------------------------------
#$Date: 2021-06-29 04:34:20 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563753.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_1563753
loop_
_publ_author_name
'Singh, Sandhya'
'Brooker, Sally'
_publ_section_title
;
 Correlations between ligand field \DO, spin crossover T1/2 and redox
 potential Epa in a family of five dinuclear helicates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01458G
_journal_year                    2021
_chemical_formula_moiety         'C72 H78 Fe2 N24 O6, 4(B F4), 4(C H3 N O2)'
_chemical_formula_sum            'C76 H90 B4 F16 Fe2 N28 O14'
_chemical_formula_weight         2078.69
_chemical_name_systematic        '[Fe2(L4OIm-meta)3](BF4)4'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                93.702(3)
_cell_angle_beta                 101.308(3)
_cell_angle_gamma                93.154(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9427(4)
_cell_length_b                   15.5781(6)
_cell_length_c                   26.0851(9)
_cell_measurement_reflns_used    14970
_cell_measurement_temperature    253.00(10)
_cell_measurement_theta_max      27.8460
_cell_measurement_theta_min      3.7760
_cell_volume                     5134.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  58.00   1.00   60.00    --   -9.35  38.00-120.00   42
  2  ω    -40.00  -4.00   1.00   60.00    --   -9.35  90.00 152.00   36
  3  ω    -20.00  27.00   1.00   60.00    --   -9.35 -90.00  38.00   47
  4  ω    -40.00  18.00   1.00   60.00    --   -9.35  77.00 -30.00   58
  5  ω    -31.00  51.00   1.00   60.00    --   -9.35  38.00-150.00   82
  6  ω    -80.00 -40.00   1.00   60.00    --   -9.35 -38.00-120.00   40
  7  ω    -31.00  -5.00   1.00   60.00    --   -9.35 -77.00 150.00   26
  8  ω    -15.00  25.00   1.00   60.00    --    9.98 -99.00  90.00   40
  9  ω    -10.00  16.00   1.00   60.00    --    9.98  38.00  30.00   26
;
_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      0.0176564000
_diffrn_orient_matrix_UB_12      0.0433417000
_diffrn_orient_matrix_UB_13      -0.0020059000
_diffrn_orient_matrix_UB_21      0.0333365000
_diffrn_orient_matrix_UB_22      0.0004957000
_diffrn_orient_matrix_UB_23      0.0251004000
_diffrn_orient_matrix_UB_31      0.0414176000
_diffrn_orient_matrix_UB_32      -0.0145974000
_diffrn_orient_matrix_UB_33      -0.0118105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57448
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Nitromethane'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         23784
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0871
_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)+(0.1282P)²+11.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16561
_reflns_number_total             23784
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01458g2.cif
_cod_data_source_block           ss711-253k
_cod_database_code               1563753
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNBFFeO
_chemical_oxdiff_usercomment     M390
_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   0.995
_shelx_estimated_absorpt_t_min   0.967
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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. Same fragment restrains
{C18, C19, C20} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31A, C31B, C32B}
{F11, F12, F13, F14, B1} sigma for 1-2: 0.02, 1-3: 0.04
as
{F31, F32, F33, F34, B3}
{O300, O301, N300, C300} sigma for 1-2: 0.02, 1-3: 0.04
as
{O500, O501, N500, C500}
3. Others
 Fixed Sof: C4AA(0.6) H4AA(0.6) H29A(0.6) H29B(0.6) H29C(0.4) H29D(0.4)
 C30A(0.6) H30A(0.6) C30B(0.4) H30B(0.4) C31A(0.6) H31A(0.6) H31B(0.6)
 H31C(0.6) C31B(0.4) H31D(0.4) H31E(0.4) H31F(0.4) C32B(0.4) H32A(0.4)
 H32B(0.4) H32C(0.4) C32A(0.6) H32D(0.6) H32E(0.6) H32F(0.6) H42A(0.7)
 H42B(0.7) H42C(0.3) H42D(0.3) H54A(0.7) H54B(0.7) H54C(0.3) H54D(0.3)
 C55A(0.4) H55A(0.4) C56A(0.6) H56A(0.6) H56B(0.6) H56C(0.6) C56B(0.4)
 H56D(0.4) H56E(0.4) H56F(0.4) C57A(0.6) H57A(0.6) H57B(0.6) H57C(0.6)
 C57B(0.4) H57D(0.4) H57E(0.4) H57F(0.4) F42(0.5) F43(0.5) F44(0.5) F45(0.5)
 F46(0.5) F47(0.5) O400(0.5) O401(0.5) N400(0.5) C400(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) O500(0.5) O501(0.5) N500(0.5) C500(0.5) H50A(0.5) H50B(0.5)
 H50C(0.5) C43A(0.7) H43A(0.7) C45A(0.7) H45A(0.7) H45B(0.7) H45C(0.7)
 C44A(0.7) H44A(0.7) H44B(0.7) H44C(0.7) C43B(0.3) H43B(0.3) C44B(0.3)
 H44D(0.3) H44E(0.3) H44F(0.3) C45B(0.3) H45D(0.3) H45E(0.3) H45F(0.3)
4.a Ternary CH refined with riding coordinates:
 C4AA(H4AA), C6(H6), C18(H18), C30A(H30A), C30B(H30B), C55A(H55A), C67(H67),
 C43A(H43A), C43B(H43B)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C29(H29A,H29B), C29(H29C,H29D), C42(H42A,H42B),
 C42(H42C,H42D), C54(H54A,H54B), C54(H54C,H54D), C66(H66A,H66B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C23(H23), C24(H24),
 C25(H25), C26(H26), C36(H36), C37(H37), C38(H38), C40(H40), C48(H48), C49(H49),
  C50(H50), C51(H51), C60(H60), C61(H61), C62(H62), C64(H64), C72(H72), C73(H73)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C31A(H31A,H31B,H31C), C31B(H31D,H31E,H31F), C32B(H32A,H32B,H32C), C32A(H32D,
 H32E,H32F), C56A(H56A,H56B,H56C), C56B(H56D,H56E,H56F), C57A(H57A,H57B,H57C),
 C57B(H57D,H57E,H57F), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C100(H10A,H10B,
 H10C), C200(H20D,H20E,H20F), C300(H30C,H30D,H30E), C400(H40A,H40B,H40C),
 C500(H50A,H50B,H50C), C45A(H45A,H45B,H45C), C44A(H44A,H44B,H44C), C44B(H44D,
 H44E,H44F), C45B(H45D,H45E,H45F)
;
_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_platon_squeeze_void_probe_radius 1.20
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 -0.28184(4) -0.06020(4) -0.60504(2) 0.02865(15) Uani 1 1 d . . . . .
Fe2 Fe -0.28333(5) -0.56553(4) -0.87583(2) 0.03209(16) Uani 1 1 d . . . . .
O1 O -0.1300(3) 0.1849(2) -0.60151(15) 0.0534(9) Uani 1 1 d . . . . .
O2 O -0.1330(3) -0.7989(2) -0.82178(16) 0.0601(10) Uani 1 1 d . . . . .
O3 O -0.2042(3) -0.0769(2) -0.44254(12) 0.0543(9) Uani 1 1 d . . . . .
O4 O -0.5819(3) -0.6545(3) -0.98408(12) 0.0552(9) Uani 1 1 d . . . . .
O5 O -0.5668(3) 0.0534(2) -0.59968(14) 0.0556(9) Uani 1 1 d . . . . .
O6 O -0.1186(3) -0.5640(2) -1.00728(13) 0.0469(8) Uani 1 1 d . . . . .
N1 N -0.4207(3) -0.0080(2) -0.60608(13) 0.0350(8) Uani 1 1 d . . . . .
N2 N -0.3321(3) -0.0596(2) -0.68059(12) 0.0296(7) Uani 1 1 d . . . . .
N3 N -0.2919(3) -0.0877(2) -0.72301(13) 0.0328(7) Uani 1 1 d . . . . .
N4 N -0.4534(3) -0.0461(2) -0.75021(12) 0.0322(7) Uani 1 1 d . . . . .
N5 N -0.3391(3) -0.3629(2) -0.87831(13) 0.0356(8) Uani 1 1 d . . . . .
N6 N -0.3025(3) -0.4349(2) -0.89951(13) 0.0336(7) Uani 1 1 d . . . . .
N7 N -0.2278(3) -0.3228(2) -0.92841(12) 0.0314(7) Uani 1 1 d . . . . .
N8 N -0.2071(3) -0.5598(2) -0.94345(13) 0.0354(8) Uani 1 1 d . . . . .
N9 N -0.2009(3) 0.0538(2) -0.60141(13) 0.0341(7) Uani 1 1 d . . . . .
N10 N -0.1473(3) -0.0996(2) -0.61914(13) 0.0319(7) Uani 1 1 d . . . . .
N11 N -0.1151(3) -0.1782(2) -0.63418(13) 0.0348(7) Uani 1 1 d . . . . .
N12 N -0.0058(3) -0.0743(2) -0.65195(13) 0.0341(7) Uani 1 1 d . . . . .
N13 N -0.1093(3) -0.4307(2) -0.79859(14) 0.0368(8) Uani 1 1 d . . . . .
N14 N -0.1469(3) -0.5131(2) -0.81891(13) 0.0343(7) Uani 1 1 d . . . . .
N15 N -0.0267(3) -0.5256(2) -0.74872(13) 0.0346(7) Uani 1 1 d . . . . .
N16 N -0.2065(3) -0.6798(2) -0.84502(14) 0.0385(8) Uani 1 1 d . . . . .
N17 N -0.2495(3) -0.0738(2) -0.52794(13) 0.0364(8) Uani 1 1 d . . . . .
N18 N -0.3474(3) -0.1758(2) -0.60442(12) 0.0299(7) Uani 1 1 d . . . . .
N19 N -0.4030(3) -0.2345(2) -0.64262(12) 0.0315(7) Uani 1 1 d . . . . .
N20 N -0.3898(3) -0.2883(2) -0.56491(12) 0.0324(7) Uani 1 1 d . . . . .
N21 N -0.3902(3) -0.5261(2) -0.77408(12) 0.0323(7) Uani 1 1 d . . . . .
N22 N -0.3951(3) -0.5576(2) -0.82519(12) 0.0322(7) Uani 1 1 d . . . . .
N23 N -0.5568(3) -0.5389(2) -0.81604(12) 0.0294(7) Uani 1 1 d . . . . .
N24 N -0.4354(3) -0.6130(2) -0.92722(13) 0.0377(8) Uani 1 1 d . . . . .
C1 C -0.4765(4) 0.0255(3) -0.57536(18) 0.0448(11) Uani 1 1 d . . . . .
H1 H -0.455326 0.029761 -0.539051 0.054 Uiso 1 1 calc R . . . .
C2 C -0.5703(4) 0.0358(3) -0.6526(2) 0.0480(11) Uani 1 1 d . . . . .
H2 H -0.624087 0.048019 -0.679941 0.058 Uiso 1 1 calc R . . . .
C3 C -0.4816(3) -0.0021(3) -0.65721(16) 0.0334(8) Uani 1 1 d . . . . .
C4 C -0.4277(3) -0.0348(2) -0.69720(15) 0.0299(8) Uani 1 1 d . . . . .
C4AA C -0.3307(11) -0.4242(7) -0.5295(4) 0.066(3) Uani 0.6 1 d . . P A 1
H4AA H -0.364444 -0.458533 -0.561804 0.079 Uiso 0.6 1 calc R . P A 1
C5 C -0.5592(4) -0.0425(3) -0.78332(17) 0.0435(10) Uani 1 1 d . . . . .
H5A H -0.552420 -0.014736 -0.814865 0.052 Uiso 1 1 calc R . . . .
H5B H -0.601674 -0.007685 -0.764531 0.052 Uiso 1 1 calc R . . . .
C6 C -0.6142(5) -0.1301(5) -0.7983(3) 0.0753(18) Uani 1 1 d . . . . .
H6 H -0.571887 -0.160964 -0.819853 0.090 Uiso 1 1 calc R . . . .
C7 C -0.7208(6) -0.1217(7) -0.8337(4) 0.113(3) Uani 1 1 d . . . . .
H7A H -0.714530 -0.077167 -0.856904 0.170 Uiso 1 1 calc GR . . . .
H7B H -0.771396 -0.107252 -0.812671 0.170 Uiso 1 1 calc GR . . . .
H7C H -0.743946 -0.175447 -0.853941 0.170 Uiso 1 1 calc GR . . . .
C8 C -0.6206(9) -0.1825(7) -0.7545(4) 0.133(4) Uani 1 1 d . . . . .
H8A H -0.641302 -0.147983 -0.726876 0.199 Uiso 1 1 calc GR . . . .
H8B H -0.552860 -0.203838 -0.741731 0.199 Uiso 1 1 calc GR . . . .
H8C H -0.671886 -0.230215 -0.766031 0.199 Uiso 1 1 calc GR . . . .
C9 C -0.3655(3) -0.0792(3) -0.76434(15) 0.0317(8) Uani 1 1 d . . . . .
C10 C -0.3555(3) -0.1021(3) -0.81886(15) 0.0353(9) Uani 1 1 d . . . . .
C11 C -0.3713(5) -0.0425(3) -0.85616(19) 0.0531(13) Uani 1 1 d . . . . .
H11 H -0.387930 0.013028 -0.847146 0.064 Uiso 1 1 calc R . . . .
C12 C -0.3620(6) -0.0663(4) -0.9073(2) 0.0650(17) Uani 1 1 d . . . . .
H12 H -0.373654 -0.026575 -0.932571 0.078 Uiso 1 1 calc R . . . .
C13 C -0.3358(5) -0.1478(4) -0.92081(17) 0.0525(13) Uani 1 1 d . . . . .
H13 H -0.330881 -0.163288 -0.955240 0.063 Uiso 1 1 calc R . . . .
C14 C -0.3167(3) -0.2070(3) -0.88312(16) 0.0363(9) Uani 1 1 d . . . . .
C15 C -0.3267(3) -0.1840(3) -0.83186(15) 0.0335(9) Uani 1 1 d . . . . .
H15 H -0.314105 -0.223382 -0.806439 0.040 Uiso 1 1 calc R . . . .
C16 C -0.2943(3) -0.2965(3) -0.89614(15) 0.0332(9) Uani 1 1 d . . . . .
C17 C -0.1500(4) -0.2726(3) -0.95001(18) 0.0416(10) Uani 1 1 d . . . . .
H17A H -0.166984 -0.212711 -0.949487 0.050 Uiso 1 1 calc R . . . .
H17B H -0.153954 -0.293406 -0.986251 0.050 Uiso 1 1 calc R . . . .
C18 C -0.0367(4) -0.2785(4) -0.9191(2) 0.0538(12) Uani 1 1 d D . . . .
H18 H -0.021433 -0.339371 -0.918405 0.065 Uiso 1 1 calc R . . . .
C19 C -0.0248(5) -0.2405(5) -0.8634(2) 0.0714(17) Uani 1 1 d D . . . .
H19A H -0.069125 -0.274053 -0.845585 0.107 Uiso 1 1 calc GR . . . .
H19B H -0.045203 -0.182218 -0.863573 0.107 Uiso 1 1 calc GR . . . .
H19C H 0.047498 -0.241176 -0.845703 0.107 Uiso 1 1 calc GR . . . .
C20 C 0.0398(5) -0.2324(5) -0.9472(3) 0.079(2) Uani 1 1 d D . . . .
H20A H 0.028009 -0.172048 -0.946581 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.028727 -0.256158 -0.982871 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.110978 -0.239794 -0.929861 0.119 Uiso 1 1 calc GR . . . .
C21 C -0.2373(3) -0.4101(3) -0.92919(15) 0.0307(8) Uani 1 1 d . . . . .
C22 C -0.1896(3) -0.4758(3) -0.95721(15) 0.0329(8) Uani 1 1 d . . . . .
C23 C -0.1351(4) -0.4787(3) -0.99618(18) 0.0427(10) Uani 1 1 d . . . . .
H23 H -0.112687 -0.431843 -1.012576 0.051 Uiso 1 1 calc R . . . .
C24 C -0.1636(4) -0.6081(3) -0.97392(17) 0.0398(10) Uani 1 1 d . . . . .
H24 H -0.163423 -0.667692 -0.972897 0.048 Uiso 1 1 calc R . . . .
C25 C -0.2100(4) 0.1347(3) -0.59185(19) 0.0442(10) Uani 1 1 d . . . . .
H25 H -0.266725 0.156313 -0.579395 0.053 Uiso 1 1 calc R . . . .
C26 C -0.0628(4) 0.1289(3) -0.6187(2) 0.0491(12) Uani 1 1 d . . . . .
H26 H 0.000597 0.144381 -0.628434 0.059 Uiso 1 1 calc R . . . .
C27 C -0.1043(3) 0.0491(3) -0.61880(16) 0.0355(9) Uani 1 1 d . . . . .
C28 C -0.0812(3) -0.0394(3) -0.62990(15) 0.0312(8) Uani 1 1 d . . . . .
C29 C 0.0697(4) -0.0277(3) -0.6776(2) 0.0451(11) Uani 1 1 d . . . . .
H29A H 0.126156 -0.063878 -0.682497 0.054 Uiso 0.6 1 calc R . P B 1
H29B H 0.100515 0.024029 -0.656078 0.054 Uiso 0.6 1 calc R . P B 1
H29C H 0.139170 -0.048200 -0.665810 0.054 Uiso 0.4 1 calc R . P C 2
H29D H 0.073291 0.033067 -0.666038 0.054 Uiso 0.4 1 calc R . P C 2
C30A C 0.0054(16) -0.0024(11) -0.7340(5) 0.088(6) Uani 0.6 1 d . . P D 1
H30A H -0.033096 0.049853 -0.732786 0.106 Uiso 0.6 1 calc R . P D 1
C30B C 0.0441(11) -0.0366(10) -0.7368(6) 0.040(3) Uani 0.4 1 d . . P D 2
H30B H 0.057158 -0.091276 -0.754408 0.048 Uiso 0.4 1 calc R . P D 2
C31A C 0.1287(14) 0.0104(10) -0.7570(7) 0.088(5) Uani 0.6 1 d D . P D 1
H31A H 0.180252 -0.023293 -0.737330 0.133 Uiso 0.6 1 calc GR . P D 1
H31B H 0.153957 0.070053 -0.752256 0.133 Uiso 0.6 1 calc GR . P D 1
H31C H 0.117169 -0.008820 -0.793494 0.133 Uiso 0.6 1 calc GR . P D 1
C31B C 0.093(2) 0.0543(12) -0.7564(9) 0.084(7) Uani 0.4 1 d D . P D 2
H31D H 0.168001 0.052714 -0.752873 0.126 Uiso 0.4 1 calc GR . P D 2
H31E H 0.077506 0.102710 -0.735173 0.126 Uiso 0.4 1 calc GR . P D 2
H31F H 0.061272 0.059697 -0.792451 0.126 Uiso 0.4 1 calc GR . P D 2
C32B C -0.0718(14) 0.001(2) -0.7544(9) 0.089(8) Uani 0.4 1 d D . P D 2
H32A H -0.069063 0.060152 -0.741350 0.134 Uiso 0.4 1 calc GR . P D 2
H32B H -0.122907 -0.032134 -0.740146 0.134 Uiso 0.4 1 calc GR . P D 2
H32C H -0.091774 -0.003505 -0.791933 0.134 Uiso 0.4 1 calc GR . P D 2
C32A C -0.0474(14) -0.0703(14) -0.7687(6) 0.108(5) Uani 0.6 1 d . . P D 1
H32D H -0.096971 -0.101008 -0.752416 0.162 Uiso 0.6 1 calc GR . P D 1
H32E H 0.002944 -0.108800 -0.777577 0.162 Uiso 0.6 1 calc GR . P D 1
H32F H -0.084283 -0.047572 -0.799982 0.162 Uiso 0.6 1 calc GR . P D 1
C34 C -0.0302(3) -0.1615(3) -0.65377(16) 0.0353(9) Uani 1 1 d . . . . .
C35 C 0.0287(3) -0.2299(3) -0.67439(17) 0.0360(9) Uani 1 1 d . . . . .
C36 C 0.1381(4) -0.2291(3) -0.65989(19) 0.0444(11) Uani 1 1 d . . . . .
H36 H 0.176292 -0.183491 -0.638432 0.053 Uiso 1 1 calc R . . . .
C37 C 0.1896(4) -0.2972(3) -0.6778(2) 0.0485(12) Uani 1 1 d . . . . .
H37 H 0.262788 -0.296898 -0.668302 0.058 Uiso 1 1 calc R . . . .
C38 C 0.1339(4) -0.3654(3) -0.70944(19) 0.0441(11) Uani 1 1 d . . . . .
H38 H 0.169619 -0.410132 -0.721610 0.053 Uiso 1 1 calc R . . . .
C39 C 0.0242(3) -0.3673(3) -0.72325(16) 0.0348(9) Uani 1 1 d . . . . .
C40 C -0.0279(3) -0.2987(3) -0.70628(16) 0.0351(9) Uani 1 1 d . . . . .
H40 H -0.100947 -0.298789 -0.716257 0.042 Uiso 1 1 calc R . . . .
C41 C -0.0375(3) -0.4392(3) -0.75706(16) 0.0343(9) Uani 1 1 d . . . . .
C42 C 0.0234(4) -0.5612(3) -0.69909(19) 0.0504(12) Uani 1 1 d . . . . .
H42A H 0.076415 -0.518967 -0.679148 0.060 Uiso 0.7 1 calc R . P E 1
H42B H 0.058589 -0.612240 -0.707223 0.060 Uiso 0.7 1 calc R . P E 1
H42C H 0.097846 -0.542366 -0.690953 0.060 Uiso 0.3 1 calc R . P F 2
H42D H 0.017790 -0.623652 -0.704126 0.060 Uiso 0.3 1 calc R . P F 2
C46 C -0.0962(3) -0.5678(3) -0.78879(16) 0.0339(9) Uani 1 1 d . . . . .
C47 C -0.1202(3) -0.6593(3) -0.80345(17) 0.0374(9) Uani 1 1 d . . . . .
C48 C -0.0756(4) -0.7322(3) -0.7897(2) 0.0502(12) Uani 1 1 d . . . . .
H48 H -0.016644 -0.736895 -0.763434 0.060 Uiso 1 1 calc R . . . .
C49 C -0.2091(4) -0.7621(3) -0.8531(2) 0.0508(12) Uani 1 1 d . . . . .
H49 H -0.259763 -0.793385 -0.878703 0.061 Uiso 1 1 calc R . . . .
C50 C -0.2027(4) -0.0327(3) -0.48469(18) 0.0461(11) Uani 1 1 d . . . . .
H50 H -0.170757 0.022640 -0.482838 0.055 Uiso 1 1 calc R . . . .
C51 C -0.2578(4) -0.1542(3) -0.46158(17) 0.0484(12) Uani 1 1 d . . . . .
H51 H -0.272542 -0.199004 -0.441682 0.058 Uiso 1 1 calc R . . . .
C52 C -0.2853(3) -0.1540(3) -0.51389(15) 0.0347(9) Uani 1 1 d . . . . .
C53 C -0.3398(3) -0.2089(3) -0.55875(14) 0.0302(8) Uani 1 1 d . . . . .
C54 C -0.3893(4) -0.3490(3) -0.52416(17) 0.0446(11) Uani 1 1 d . . . . .
H54A H -0.360212 -0.318392 -0.490406 0.054 Uiso 0.7 1 calc R . P A 1
H54B H -0.461825 -0.368136 -0.523972 0.054 Uiso 0.7 1 calc R . P A 1
H54C H -0.442359 -0.395989 -0.536905 0.054 Uiso 0.3 1 calc R . P A 2
H54D H -0.407360 -0.319814 -0.493469 0.054 Uiso 0.3 1 calc R . P A 2
C55A C -0.2775(13) -0.3867(8) -0.5083(5) 0.044(3) Uani 0.4 1 d . . P A 2
H55A H -0.229523 -0.339372 -0.489137 0.053 Uiso 0.4 1 calc R . P A 2
C56A C -0.332(2) -0.4804(12) -0.4822(8) 0.098(6) Uani 0.6 1 d . . P A 1
H56A H -0.403825 -0.495996 -0.480137 0.148 Uiso 0.6 1 calc GR . P A 1
H56B H -0.297136 -0.448100 -0.450374 0.148 Uiso 0.6 1 calc GR . P A 1
H56C H -0.296076 -0.531615 -0.487119 0.148 Uiso 0.6 1 calc GR . P A 1
C56B C -0.287(3) -0.4529(16) -0.4696(11) 0.092(9) Uani 0.4 1 d . . P A 2
H56D H -0.349027 -0.490962 -0.482788 0.139 Uiso 0.4 1 calc GR . P A 2
H56E H -0.293266 -0.424389 -0.436709 0.139 Uiso 0.4 1 calc GR . P A 2
H56F H -0.225814 -0.485595 -0.464735 0.139 Uiso 0.4 1 calc GR . P A 2
C57A C -0.222(3) -0.400(2) -0.5324(13) 0.140(15) Uani 0.6 1 d . . P A 1
H57A H -0.197530 -0.349024 -0.509952 0.210 Uiso 0.6 1 calc GR . P A 1
H57B H -0.218333 -0.389955 -0.567854 0.210 Uiso 0.6 1 calc GR . P A 1
H57C H -0.178648 -0.446374 -0.521239 0.210 Uiso 0.6 1 calc GR . P A 1
C57B C -0.226(3) -0.421(2) -0.5526(16) 0.081(8) Uani 0.4 1 d . . P A 2
H57D H -0.220745 -0.377353 -0.576167 0.121 Uiso 0.4 1 calc GR . P A 2
H57E H -0.268483 -0.470443 -0.571254 0.121 Uiso 0.4 1 calc GR . P A 2
H57F H -0.156867 -0.438388 -0.538152 0.121 Uiso 0.4 1 calc GR . P A 2
C58 C -0.4285(3) -0.3015(3) -0.61784(15) 0.0309(8) Uani 1 1 d . . . . .
C59 C -0.4888(3) -0.3795(3) -0.64579(15) 0.0303(8) Uani 1 1 d . . . . .
C60 C -0.5733(3) -0.4201(3) -0.62844(16) 0.0347(9) Uani 1 1 d . . . . .
H60 H -0.592996 -0.398058 -0.598039 0.042 Uiso 1 1 calc R . . . .
C61 C -0.6273(4) -0.4920(3) -0.65605(17) 0.0378(9) Uani 1 1 d . . . . .
H61 H -0.682519 -0.519177 -0.643849 0.045 Uiso 1 1 calc R . . . .
C62 C -0.6004(3) -0.5248(3) -0.70191(17) 0.0363(9) Uani 1 1 d . . . . .
H62 H -0.636885 -0.574132 -0.720229 0.044 Uiso 1 1 calc R . . . .
C63 C -0.5184(3) -0.4834(3) -0.72044(15) 0.0301(8) Uani 1 1 d . . . . .
C64 C -0.4626(3) -0.4119(3) -0.69231(15) 0.0318(8) Uani 1 1 d . . . . .
H64 H -0.407087 -0.385109 -0.704445 0.038 Uiso 1 1 calc R . . . .
C65 C -0.4878(3) -0.5160(2) -0.76941(14) 0.0281(8) Uani 1 1 d . . . . .
C66 C -0.6696(3) -0.5214(3) -0.83017(18) 0.0395(10) Uani 1 1 d . . . . .
H66A H -0.706076 -0.542504 -0.803857 0.047 Uiso 1 1 calc R . . . .
H66B H -0.700813 -0.552679 -0.863478 0.047 Uiso 1 1 calc R . . . .
C67 C -0.6851(5) -0.4263(4) -0.8343(3) 0.0644(16) Uani 1 1 d . . . . .
H67 H -0.654111 -0.396384 -0.800072 0.077 Uiso 1 1 calc R . . . .
C68 C -0.8012(5) -0.4114(5) -0.8458(3) 0.080(2) Uani 1 1 d . . . . .
H68A H -0.835104 -0.438933 -0.820977 0.119 Uiso 1 1 calc GR . . . .
H68B H -0.832433 -0.435238 -0.880622 0.119 Uiso 1 1 calc GR . . . .
H68C H -0.810156 -0.350631 -0.843137 0.119 Uiso 1 1 calc GR . . . .
C69 C -0.6314(7) -0.3888(5) -0.8734(4) 0.105(3) Uani 1 1 d . . . . .
H69A H -0.644961 -0.426456 -0.904974 0.158 Uiso 1 1 calc GR . . . .
H69B H -0.556735 -0.381860 -0.859732 0.158 Uiso 1 1 calc GR . . . .
H69C H -0.657620 -0.333590 -0.881090 0.158 Uiso 1 1 calc GR . . . .
C70 C -0.4953(3) -0.5653(2) -0.84935(15) 0.0286(8) Uani 1 1 d . . . . .
C71 C -0.5222(3) -0.5992(3) -0.90367(16) 0.0324(8) Uani 1 1 d . . . . .
C72 C -0.6105(4) -0.6254(4) -0.93872(18) 0.0481(12) Uani 1 1 d . . . . .
H72 H -0.679161 -0.623928 -0.933119 0.058 Uiso 1 1 calc R . . . .
C73 C -0.4759(4) -0.6453(3) -0.97373(18) 0.0465(11) Uani 1 1 d . . . . .
H73 H -0.435393 -0.660900 -0.998168 0.056 Uiso 1 1 calc R . . . .
F11 F -0.9020(4) -0.7711(3) -0.6758(3) 0.1250(19) Uani 1 1 d D . . . .
F12 F -0.7416(4) -0.8216(3) -0.66409(19) 0.1079(16) Uani 1 1 d D . . . .
F13 F -0.7630(5) -0.6939(4) -0.6266(2) 0.1292(19) Uani 1 1 d D . . . .
F14 F -0.7836(5) -0.7092(4) -0.7106(2) 0.144(2) Uani 1 1 d D . . . .
B1 B -0.7978(5) -0.7511(4) -0.6703(2) 0.0555(15) Uani 1 1 d D . . . .
F21 F -0.0043(3) -0.7138(3) -0.90128(17) 0.0847(11) Uani 1 1 d . . . . .
F22 F 0.1118(3) -0.6372(3) -0.83652(13) 0.0887(13) Uani 1 1 d . . . . .
F23 F 0.0328(3) -0.5722(3) -0.90654(17) 0.0863(11) Uani 1 1 d . . . . .
F24 F 0.1563(3) -0.6645(3) -0.91521(15) 0.0813(11) Uani 1 1 d . . . . .
B2 B 0.0737(5) -0.6480(5) -0.8891(3) 0.0601(17) Uani 1 1 d . . . . .
F31 F -0.4822(16) -0.8915(9) -0.9434(6) 0.416(13) Uani 1 1 d D . . . .
F32 F -0.5677(5) -0.9196(4) -0.8862(2) 0.132(2) Uani 1 1 d D . . . .
F33 F -0.6195(8) -0.8198(5) -0.9404(3) 0.196(4) Uani 1 1 d D . . . .
F34 F -0.4903(10) -0.7902(7) -0.8825(5) 0.283(7) Uani 1 1 d D . . . .
B3 B -0.5354(9) -0.8560(6) -0.9127(4) 0.093(3) Uani 1 1 d D . . . .
F41 F -0.5267(4) -0.1587(5) -0.5158(3) 0.177(4) Uani 1 1 d . . . . .
F42 F -0.6276(16) -0.1626(18) -0.5890(6) 0.196(8) Uani 0.5 1 d . . P G 1
F43 F -0.647(3) -0.264(2) -0.5475(12) 0.166(13) Uani 0.5 1 d . . P G 1
F44 F -0.6968(9) -0.1500(10) -0.5153(8) 0.118(5) Uani 0.5 1 d . . P G 1
F45 F -0.6825(18) -0.1181(10) -0.5519(11) 0.182(8) Uani 0.5 1 d . . P G 2
F46 F -0.658(2) -0.1986(14) -0.4888(7) 0.198(9) Uani 0.5 1 d . . P G 2
F47 F -0.6413(16) -0.2534(19) -0.5665(9) 0.113(9) Uani 0.5 1 d . . P G 2
B4 B -0.6268(6) -0.1836(6) -0.5355(3) 0.076(2) Uani 1 1 d . . . . .
O100 O -0.7507(8) -1.1863(6) -1.0218(3) 0.170(4) Uani 1 1 d . . . . .
O101 O -0.6522(9) -1.2225(5) -0.9571(4) 0.164(4) Uani 1 1 d . . . . .
N100 N -0.6848(7) -1.1680(5) -0.9835(3) 0.096(2) Uani 1 1 d . . . . .
C100 C -0.6472(11) -1.0797(6) -0.9706(4) 0.139(4) Uani 1 1 d . . . . .
H10A H -0.699533 -1.043146 -0.986769 0.209 Uiso 1 1 calc GR . . . .
H10B H -0.583122 -1.068981 -0.983233 0.209 Uiso 1 1 calc GR . . . .
H10C H -0.633625 -1.067624 -0.933280 0.209 Uiso 1 1 calc GR . . . .
O200 O -0.6044(6) -0.7105(4) -0.7779(3) 0.132(3) Uani 1 1 d . . . . .
O201 O -0.6048(6) -0.8407(4) -0.7565(2) 0.115(2) Uani 1 1 d . . . . .
N200 N -0.6412(6) -0.7849(4) -0.7827(3) 0.0882(19) Uani 1 1 d . . . . .
C200 C -0.7367(8) -0.8070(7) -0.8233(5) 0.122(3) Uani 1 1 d . . . . .
H20D H -0.793087 -0.774081 -0.815514 0.184 Uiso 1 1 calc GR . . . .
H20E H -0.756640 -0.867367 -0.823945 0.184 Uiso 1 1 calc GR . . . .
H20F H -0.722816 -0.793892 -0.856850 0.184 Uiso 1 1 calc GR . . . .
O300 O -0.0475(6) 0.1430(5) -0.4759(3) 0.150(3) Uani 1 1 d D . . . .
O301 O 0.0546(6) 0.2292(7) -0.5047(3) 0.161(3) Uani 1 1 d D . . . .
N300 N -0.0182(5) 0.2119(5) -0.4836(2) 0.0883(19) Uani 1 1 d D . . . .
C300 C -0.0732(9) 0.2823(7) -0.4676(4) 0.122(3) Uani 1 1 d D . . . .
H30C H -0.033667 0.310161 -0.435220 0.183 Uiso 1 1 calc GR . . . .
H30D H -0.141463 0.261418 -0.462688 0.183 Uiso 1 1 calc GR . . . .
H30E H -0.081438 0.322843 -0.494061 0.183 Uiso 1 1 calc GR . . . .
O400 O -0.4442(11) -0.6081(9) -0.5711(7) 0.137(5) Uani 0.5 1 d . . P . .
O401 O -0.3337(12) -0.6717(9) -0.5980(7) 0.148(7) Uani 0.5 1 d . . P . .
N400 N -0.4172(10) -0.6676(6) -0.5984(4) 0.064(3) Uani 0.5 1 d . . P . .
C400 C -0.5021(9) -0.7269(9) -0.6160(5) 0.067(3) Uani 0.5 1 d . . P . .
H40A H -0.502525 -0.769678 -0.591089 0.100 Uiso 0.5 1 calc GR . P . .
H40B H -0.496114 -0.754304 -0.649219 0.100 Uiso 0.5 1 calc GR . P . .
H40C H -0.566488 -0.698103 -0.619854 0.100 Uiso 0.5 1 calc GR . P . .
O500 O -0.2976(16) 0.1372(9) -0.7563(8) 0.174(8) Uani 0.5 1 d D . P . .
O501 O -0.3522(9) 0.1577(7) -0.6926(4) 0.097(4) Uani 0.5 1 d D . P . .
N500 N -0.3250(7) 0.1845(5) -0.7305(3) 0.049(2) Uani 0.5 1 d D . P . .
C500 C -0.3564(8) 0.2656(7) -0.7477(5) 0.061(3) Uani 0.5 1 d D . P . .
H50A H -0.310111 0.310897 -0.727166 0.091 Uiso 0.5 1 calc GR . P . .
H50B H -0.427518 0.272763 -0.743497 0.091 Uiso 0.5 1 calc GR . P . .
H50C H -0.352637 0.267890 -0.783954 0.091 Uiso 0.5 1 calc GR . P . .
C43A C -0.0582(10) -0.5850(8) -0.6653(4) 0.074(3) Uani 0.7 1 d . . P H 1
H43A H -0.096369 -0.638911 -0.681826 0.088 Uiso 0.7 1 calc R . P H 1
C45A C -0.0041(11) -0.6041(10) -0.6110(4) 0.093(4) Uani 0.7 1 d . . P H 1
H45A H 0.024358 -0.551140 -0.591099 0.139 Uiso 0.7 1 calc GR . P H 1
H45B H 0.052139 -0.640922 -0.613449 0.139 Uiso 0.7 1 calc GR . P H 1
H45C H -0.054179 -0.632382 -0.593905 0.139 Uiso 0.7 1 calc GR . P H 1
C44A C -0.1407(10) -0.5196(12) -0.6643(4) 0.106(5) Uani 0.7 1 d . . P H 1
H44A H -0.175748 -0.511907 -0.699566 0.158 Uiso 0.7 1 calc GR . P H 1
H44B H -0.106971 -0.465507 -0.648011 0.158 Uiso 0.7 1 calc GR . P H 1
H44C H -0.191452 -0.539993 -0.644810 0.158 Uiso 0.7 1 calc GR . P H 1
C43B C -0.0252(17) -0.5344(16) -0.6536(8) 0.058(5) Uiso 0.3 1 d . . P H 2
H43B H -0.032758 -0.472119 -0.650896 0.070 Uiso 0.3 1 calc R . P H 2
C44B C -0.135(3) -0.587(3) -0.6681(15) 0.107(11) Uiso 0.3 1 d . . P H 2
H44D H -0.125098 -0.647446 -0.669598 0.161 Uiso 0.3 1 calc GR . P H 2
H44E H -0.172445 -0.572034 -0.701597 0.161 Uiso 0.3 1 calc GR . P H 2
H44F H -0.175922 -0.573114 -0.641904 0.161 Uiso 0.3 1 calc GR . P H 2
C45B C 0.041(3) -0.564(2) -0.6035(15) 0.106(12) Uiso 0.3 1 d . . P H 2
H45D H 0.101753 -0.523953 -0.591494 0.160 Uiso 0.3 1 calc GR . P H 2
H45E H 0.064577 -0.620170 -0.610659 0.160 Uiso 0.3 1 calc GR . P H 2
H45F H -0.000323 -0.566253 -0.576922 0.160 Uiso 0.3 1 calc GR . P H 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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
N2 Fe1 N1 80.23(13) . . ?
N2 Fe1 N9 92.15(14) . . ?
N2 Fe1 N10 88.34(14) . . ?
N2 Fe1 N17 171.10(15) . . ?
N9 Fe1 N1 93.90(14) . . ?
N9 Fe1 N17 96.13(14) . . ?
N10 Fe1 N1 167.09(14) . . ?
N10 Fe1 N9 80.46(14) . . ?
N10 Fe1 N17 96.23(14) . . ?
N17 Fe1 N1 95.91(14) . . ?
N18 Fe1 N1 91.23(14) . . ?
N18 Fe1 N2 91.73(13) . . ?
N18 Fe1 N9 174.03(14) . . ?
N18 Fe1 N10 95.12(14) . . ?
N18 Fe1 N17 80.29(14) . . ?
N6 Fe2 N8 75.58(13) . . ?
N6 Fe2 N16 160.10(14) . . ?
N6 Fe2 N24 91.61(14) . . ?
N8 Fe2 N16 96.21(13) . . ?
N8 Fe2 N24 91.10(13) . . ?
N14 Fe2 N6 87.03(13) . . ?
N14 Fe2 N8 95.47(13) . . ?
N14 Fe2 N16 75.58(13) . . ?
N14 Fe2 N24 172.73(13) . . ?
N16 Fe2 N24 106.84(14) . . ?
N22 Fe2 N6 93.96(13) . . ?
N22 Fe2 N8 163.34(13) . . ?
N22 Fe2 N14 96.92(13) . . ?
N22 Fe2 N16 97.64(13) . . ?
N22 Fe2 N24 76.05(13) . . ?
C25 O1 C26 105.3(4) . . ?
C49 O2 C48 105.3(4) . . ?
C50 O3 C51 105.2(4) . . ?
C73 O4 C72 104.9(3) . . ?
C1 O5 C2 105.9(4) . . ?
C24 O6 C23 105.5(3) . . ?
C1 N1 Fe1 141.6(3) . . ?
C1 N1 C3 104.3(4) . . ?
C3 N1 Fe1 114.1(2) . . ?
N3 N2 Fe1 133.1(3) . . ?
C4 N2 Fe1 117.7(3) . . ?
C4 N2 N3 108.9(3) . . ?
C9 N3 N2 106.0(3) . . ?
C4 N4 C5 126.8(3) . . ?
C4 N4 C9 104.1(3) . . ?
C9 N4 C5 127.7(3) . . ?
C16 N5 N6 106.5(3) . . ?
N5 N6 Fe2 134.0(3) . . ?
C21 N6 Fe2 113.7(3) . . ?
C21 N6 N5 108.1(3) . . ?
C16 N7 C17 130.1(4) . . ?
C21 N7 C16 103.6(3) . . ?
C21 N7 C17 125.6(3) . . ?
C22 N8 Fe2 113.1(2) . . ?
C24 N8 Fe2 141.1(3) . . ?
C24 N8 C22 105.4(4) . . ?
C25 N9 Fe1 140.9(3) . . ?
C25 N9 C27 105.1(4) . . ?
C27 N9 Fe1 113.8(3) . . ?
N11 N10 Fe1 133.8(3) . . ?
C28 N10 Fe1 115.7(3) . . ?
C28 N10 N11 107.9(3) . . ?
C34 N11 N10 106.0(3) . . ?
C28 N12 C29 126.3(4) . . ?
C28 N12 C34 103.8(3) . . ?
C34 N12 C29 128.7(4) . . ?
C41 N13 N14 106.4(3) . . ?
N13 N14 Fe2 134.1(3) . . ?
C46 N14 Fe2 116.5(3) . . ?
C46 N14 N13 108.0(3) . . ?
C41 N15 C42 126.6(4) . . ?
C46 N15 C41 104.2(3) . . ?
C46 N15 C42 126.7(4) . . ?
C47 N16 Fe2 113.3(3) . . ?
C49 N16 Fe2 142.1(4) . . ?
C49 N16 C47 104.4(4) . . ?
C50 N17 Fe1 140.5(3) . . ?
C50 N17 C52 105.3(4) . . ?
C52 N17 Fe1 114.2(3) . . ?
N19 N18 Fe1 133.8(2) . . ?
C53 N18 Fe1 117.5(3) . . ?
C53 N18 N19 108.7(3) . . ?
C58 N19 N18 105.6(3) . . ?
C53 N20 C54 126.3(3) . . ?
C53 N20 C58 104.2(3) . . ?
C58 N20 C54 129.0(4) . . ?
C65 N21 N22 106.2(3) . . ?
N21 N22 Fe2 134.6(3) . . ?
C70 N22 Fe2 115.1(2) . . ?
C70 N22 N21 108.2(3) . . ?
C65 N23 C66 127.6(3) . . ?
C70 N23 C65 104.9(3) . . ?
C70 N23 C66 126.4(3) . . ?
C71 N24 Fe2 112.7(3) . . ?
C73 N24 Fe2 142.4(3) . . ?
C73 N24 C71 104.8(4) . . ?
O5 C1 H1 122.8 . . ?
N1 C1 O5 114.5(4) . . ?
N1 C1 H1 122.8 . . ?
O5 C2 H2 126.5 . . ?
C3 C2 O5 107.1(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 C4 111.5(3) . . ?
C2 C3 N1 108.3(4) . . ?
C2 C3 C4 140.1(4) . . ?
N2 C4 N4 109.8(3) . . ?
N2 C4 C3 116.2(3) . . ?
N4 C4 C3 134.0(4) . . ?
C54 C4AA H4AA 108.6 . . ?
C54 C4AA C56A 110.2(13) . . ?
C54 C4AA C57A 111.4(14) . . ?
C56A C4AA H4AA 108.6 . . ?
C57A C4AA H4AA 108.6 . . ?
C57A C4AA C56A 109.3(17) . . ?
N4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
N4 C5 C6 112.2(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6 106.2 . . ?
C5 C6 C7 109.3(6) . . ?
C7 C6 H6 106.2 . . ?
C8 C6 C5 115.0(6) . . ?
C8 C6 H6 106.2 . . ?
C8 C6 C7 113.2(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 N4 111.1(3) . . ?
N3 C9 C10 124.4(4) . . ?
N4 C9 C10 124.5(4) . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 C15 120.2(4) . . ?
C15 C10 C9 118.9(4) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C16 122.1(4) . . ?
C15 C14 C16 118.0(4) . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N5 C16 N7 111.1(4) . . ?
N5 C16 C14 122.6(4) . . ?
N7 C16 C14 126.3(4) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 C18 112.2(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C17 C18 H18 108.6 . . ?
C19 C18 C17 111.0(5) . . ?
C19 C18 H18 108.6 . . ?
C19 C18 C20 111.1(5) . . ?
C20 C18 C17 108.8(5) . . ?
C20 C18 H18 108.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 N7 110.8(3) . . ?
N6 C21 C22 118.4(4) . . ?
N7 C21 C22 130.8(4) . . ?
N8 C22 C21 114.9(3) . . ?
C23 C22 N8 108.5(4) . . ?
C23 C22 C21 136.5(4) . . ?
O6 C23 H23 126.4 . . ?
C22 C23 O6 107.2(4) . . ?
C22 C23 H23 126.4 . . ?
O6 C24 H24 123.3 . . ?
N8 C24 O6 113.3(4) . . ?
N8 C24 H24 123.3 . . ?
O1 C25 H25 123.2 . . ?
N9 C25 O1 113.5(4) . . ?
N9 C25 H25 123.2 . . ?
O1 C26 H26 125.9 . . ?
C27 C26 O1 108.2(4) . . ?
C27 C26 H26 125.9 . . ?
N9 C27 C28 111.7(4) . . ?
C26 C27 N9 107.9(4) . . ?
C26 C27 C28 140.3(4) . . ?
N10 C28 N12 111.0(3) . . ?
N10 C28 C27 116.5(4) . . ?
N12 C28 C27 132.4(4) . . ?
N12 C29 H29A 110.2 . . ?
N12 C29 H29B 110.2 . . ?
N12 C29 H29C 108.5 . . ?
N12 C29 H29D 108.5 . . ?
N12 C29 C30A 107.7(6) . . ?
N12 C29 C30B 115.2(7) . . ?
H29A C29 H29B 108.5 . . ?
H29C C29 H29D 107.5 . . ?
C30A C29 H29A 110.2 . . ?
C30A C29 H29B 110.2 . . ?
C30B C29 H29C 108.5 . . ?
C30B C29 H29D 108.5 . . ?
C29 C30A H30A 115.1 . . ?
C29 C30A C31A 90.1(12) . . ?
C31A C30A H30A 115.1 . . ?
C32A C30A C29 116.9(16) . . ?
C32A C30A H30A 115.1 . . ?
C32A C30A C31A 101.0(12) . . ?
C29 C30B H30B 117.7 . . ?
C29 C30B C31B 106.3(11) . . ?
C29 C30B C32B 106.3(12) . . ?
C31B C30B H30B 117.7 . . ?
C32B C30B H30B 117.7 . . ?
C32B C30B C31B 86.3(14) . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32A 109.5 . . ?
C30B C32B H32B 109.5 . . ?
C30B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N11 C34 N12 111.2(4) . . ?
N11 C34 C35 122.7(4) . . ?
N12 C34 C35 126.1(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 C40 120.0(4) . . ?
C40 C35 C34 118.7(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(4) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C41 121.3(4) . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 C41 119.3(4) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
N13 C41 N15 110.8(4) . . ?
N13 C41 C39 124.9(4) . . ?
N15 C41 C39 124.3(4) . . ?
N15 C42 H42A 109.2 . . ?
N15 C42 H42B 109.2 . . ?
N15 C42 H42C 108.9 . . ?
N15 C42 H42D 108.9 . . ?
N15 C42 C43A 112.0(5) . . ?
N15 C42 C43B 113.3(9) . . ?
H42A C42 H42B 107.9 . . ?
H42C C42 H42D 107.7 . . ?
C43A C42 H42A 109.2 . . ?
C43A C42 H42B 109.2 . . ?
C43B C42 H42C 108.9 . . ?
C43B C42 H42D 108.9 . . ?
N14 C46 N15 110.6(4) . . ?
N14 C46 C47 118.1(4) . . ?
N15 C46 C47 131.4(4) . . ?
N16 C47 C46 115.2(4) . . ?
C48 C47 N16 108.6(4) . . ?
C48 C47 C46 136.0(4) . . ?
O2 C48 H48 126.4 . . ?
C47 C48 O2 107.3(4) . . ?
C47 C48 H48 126.4 . . ?
O2 C49 H49 122.8 . . ?
N16 C49 O2 114.3(5) . . ?
N16 C49 H49 122.8 . . ?
O3 C50 H50 123.1 . . ?
N17 C50 O3 113.8(4) . . ?
N17 C50 H50 123.1 . . ?
O3 C51 H51 125.9 . . ?
C52 C51 O3 108.2(4) . . ?
C52 C51 H51 125.9 . . ?
N17 C52 C53 112.2(3) . . ?
C51 C52 N17 107.6(4) . . ?
C51 C52 C53 140.1(4) . . ?
N18 C53 N20 110.2(3) . . ?
N18 C53 C52 115.7(4) . . ?
N20 C53 C52 134.0(4) . . ?
N20 C54 H54A 108.3 . . ?
N20 C54 H54B 108.3 . . ?
N20 C54 H54C 109.4 . . ?
N20 C54 H54D 109.4 . . ?
N20 C54 C55A 111.3(6) . . ?
C4AA C54 N20 115.8(5) . . ?
C4AA C54 H54A 108.3 . . ?
C4AA C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
H54C C54 H54D 108.0 . . ?
C55A C54 H54C 109.4 . . ?
C55A C54 H54D 109.4 . . ?
C54 C55A H55A 106.5 . . ?
C56B C55A C54 107.3(18) . . ?
C56B C55A H55A 106.5 . . ?
C56B C55A C57B 112(2) . . ?
C57B C55A C54 117.4(19) . . ?
C57B C55A H55A 106.5 . . ?
C4AA C56A H56A 109.5 . . ?
C4AA C56A H56B 109.5 . . ?
C4AA C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55A C56B H56D 109.5 . . ?
C55A C56B H56E 109.5 . . ?
C55A C56B H56F 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C4AA C57A H57A 109.5 . . ?
C4AA C57A H57B 109.5 . . ?
C4AA C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55A C57B H57D 109.5 . . ?
C55A C57B H57E 109.5 . . ?
C55A C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
N19 C58 N20 111.2(3) . . ?
N19 C58 C59 122.3(3) . . ?
N20 C58 C59 126.5(4) . . ?
C60 C59 C58 122.5(3) . . ?
C64 C59 C58 118.5(3) . . ?
C64 C59 C60 119.0(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(4) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.2 . . ?
C61 C62 C63 119.5(4) . . ?
C63 C62 H62 120.2 . . ?
C62 C63 C65 121.2(4) . . ?
C64 C63 C62 120.0(4) . . ?
C64 C63 C65 118.9(3) . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.5(4) . . ?
C63 C64 H64 119.7 . . ?
N21 C65 N23 110.9(3) . . ?
N21 C65 C63 124.0(3) . . ?
N23 C65 C63 125.1(3) . . ?
N23 C66 H66A 109.2 . . ?
N23 C66 H66B 109.2 . . ?
N23 C66 C67 112.2(4) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67 107.6 . . ?
C68 C67 C66 110.2(5) . . ?
C68 C67 H67 107.6 . . ?
C69 C67 C66 112.7(5) . . ?
C69 C67 H67 107.6 . . ?
C69 C67 C68 111.0(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N22 C70 N23 109.8(3) . . ?
N22 C70 C71 119.2(3) . . ?
N23 C70 C71 131.0(4) . . ?
N24 C71 C70 114.8(4) . . ?
C72 C71 N24 108.2(4) . . ?
C72 C71 C70 137.0(4) . . ?
O4 C72 H72 126.0 . . ?
C71 C72 O4 108.1(4) . . ?
C71 C72 H72 126.0 . . ?
O4 C73 H73 123.0 . . ?
N24 C73 O4 114.1(4) . . ?
N24 C73 H73 123.0 . . ?
F11 B1 F12 111.8(6) . . ?
F11 B1 F13 109.8(6) . . ?
F12 B1 F13 108.1(5) . . ?
F14 B1 F11 107.7(6) . . ?
F14 B1 F12 113.4(6) . . ?
F14 B1 F13 105.8(6) . . ?
F21 B2 F23 109.1(5) . . ?
F21 B2 F24 110.4(6) . . ?
F22 B2 F21 111.1(5) . . ?
F22 B2 F23 109.4(6) . . ?
F22 B2 F24 109.8(5) . . ?
F23 B2 F24 107.0(5) . . ?
F31 B3 F32 105.5(8) . . ?
F31 B3 F33 110.5(11) . . ?
F31 B3 F34 117.2(15) . . ?
F32 B3 F33 110.5(9) . . ?
F34 B3 F32 112.9(9) . . ?
F34 B3 F33 100.3(8) . . ?
F41 B4 F42 97.4(10) . . ?
F41 B4 F45 112.0(13) . . ?
F41 B4 F46 97.9(12) . . ?
F43 B4 F41 116.0(16) . . ?
F43 B4 F42 94.5(17) . . ?
F44 B4 F41 118.5(9) . . ?
F44 B4 F42 114.2(16) . . ?
F44 B4 F43 112.5(18) . . ?
F45 B4 F46 102.8(15) . . ?
F47 B4 F41 114.8(10) . . ?
F47 B4 F45 116.5(15) . . ?
F47 B4 F46 110.5(19) . . ?
O100 N100 C100 119.0(10) . . ?
O101 N100 O100 119.5(10) . . ?
O101 N100 C100 121.5(10) . . ?
N100 C100 H10A 109.5 . . ?
N100 C100 H10B 109.5 . . ?
N100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O200 N200 C200 117.3(8) . . ?
O201 N200 O200 124.3(9) . . ?
O201 N200 C200 118.3(8) . . ?
N200 C200 H20D 109.5 . . ?
N200 C200 H20E 109.5 . . ?
N200 C200 H20F 109.5 . . ?
H20D C200 H20E 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O300 N300 O301 125.5(10) . . ?
O300 N300 C300 117.8(9) . . ?
O301 N300 C300 116.7(9) . . ?
N300 C300 H30C 109.5 . . ?
N300 C300 H30D 109.5 . . ?
N300 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
O400 N400 C400 109.5(13) . . ?
O401 N400 O400 118.1(13) . . ?
O401 N400 C400 131.0(12) . . ?
N400 C400 H40A 109.5 . . ?
N400 C400 H40B 109.5 . . ?
N400 C400 H40C 109.5 . . ?
H40A C400 H40B 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
O500 N500 O501 116.2(11) . . ?
O500 N500 C500 121.3(12) . . ?
O501 N500 C500 120.0(10) . . ?
N500 C500 H50A 109.5 . . ?
N500 C500 H50B 109.5 . . ?
N500 C500 H50C 109.5 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
C42 C43A H43A 106.4 . . ?
C45A C43A C42 111.1(10) . . ?
C45A C43A H43A 106.4 . . ?
C45A C43A C44A 112.4(9) . . ?
C44A C43A C42 113.7(9) . . ?
C44A C43A H43A 106.4 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C42 C43B H43B 111.7 . . ?
C42 C43B C44B 102(2) . . ?
C42 C43B C45B 109(2) . . ?
C44B C43B H43B 111.7 . . ?
C45B C43B H43B 111.7 . . ?
C45B C43B C44B 111(2) . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43B C45B H45D 109.5 . . ?
C43B C45B H45E 109.5 . . ?
C43B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 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 N1 2.010(4) . ?
Fe1 N2 1.951(3) . ?
Fe1 N9 1.999(4) . ?
Fe1 N10 1.971(3) . ?
Fe1 N17 2.000(4) . ?
Fe1 N18 1.951(3) . ?
Fe2 N6 2.177(4) . ?
Fe2 N8 2.188(3) . ?
Fe2 N14 2.155(4) . ?
Fe2 N16 2.207(4) . ?
Fe2 N22 2.145(3) . ?
Fe2 N24 2.213(4) . ?
O1 C25 1.335(6) . ?
O1 C26 1.379(6) . ?
O2 C48 1.374(6) . ?
O2 C49 1.331(7) . ?
O3 C50 1.337(6) . ?
O3 C51 1.369(6) . ?
O4 C72 1.365(5) . ?
O4 C73 1.343(6) . ?
O5 C1 1.326(6) . ?
O5 C2 1.382(6) . ?
O6 C23 1.379(6) . ?
O6 C24 1.342(6) . ?
N1 C1 1.284(5) . ?
N1 C3 1.421(5) . ?
N2 N3 1.369(4) . ?
N2 C4 1.316(5) . ?
N3 C9 1.311(5) . ?
N4 C4 1.355(5) . ?
N4 C5 1.474(6) . ?
N4 C9 1.379(5) . ?
N5 N6 1.368(5) . ?
N5 C16 1.313(6) . ?
N6 C21 1.311(5) . ?
N7 C16 1.376(5) . ?
N7 C17 1.462(5) . ?
N7 C21 1.357(5) . ?
N8 C22 1.397(6) . ?
N8 C24 1.289(5) . ?
N9 C25 1.285(6) . ?
N9 C27 1.416(5) . ?
N10 N11 1.374(5) . ?
N10 C28 1.315(5) . ?
N11 C34 1.320(6) . ?
N12 C28 1.347(5) . ?
N12 C29 1.474(6) . ?
N12 C34 1.373(5) . ?
N13 N14 1.382(5) . ?
N13 C41 1.301(5) . ?
N14 C46 1.312(5) . ?
N15 C41 1.387(5) . ?
N15 C42 1.486(6) . ?
N15 C46 1.346(5) . ?
N16 C47 1.402(6) . ?
N16 C49 1.283(6) . ?
N17 C50 1.283(6) . ?
N17 C52 1.404(6) . ?
N18 N19 1.369(4) . ?
N18 C53 1.316(5) . ?
N19 C58 1.323(5) . ?
N20 C53 1.350(5) . ?
N20 C54 1.467(5) . ?
N20 C58 1.371(5) . ?
N21 N22 1.379(4) . ?
N21 C65 1.310(5) . ?
N22 C70 1.321(5) . ?
N23 C65 1.373(5) . ?
N23 C66 1.479(5) . ?
N23 C70 1.348(5) . ?
N24 C71 1.402(5) . ?
N24 C73 1.281(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.343(6) . ?
C3 C4 1.446(5) . ?
C4AA H4AA 0.9800 . ?
C4AA C54 1.443(11) . ?
C4AA C56A 1.56(2) . ?
C4AA C57A 1.45(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.497(8) . ?
C6 H6 0.9800 . ?
C6 C7 1.521(9) . ?
C6 C8 1.459(11) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.476(5) . ?
C10 C11 1.382(6) . ?
C10 C15 1.387(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 C15 1.394(5) . ?
C14 C16 1.472(6) . ?
C15 H15 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.540(7) . ?
C18 H18 0.9800 . ?
C18 C19 1.507(8) . ?
C18 C20 1.519(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.455(5) . ?
C22 C23 1.346(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.326(6) . ?
C27 C28 1.450(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C29 C30A 1.63(2) . ?
C29 C30B 1.511(15) . ?
C30A H30A 0.9800 . ?
C30A C31A 1.82(2) . ?
C30A C32A 1.40(2) . ?
C30B H30B 0.9800 . ?
C30B C31B 1.67(2) . ?
C30B C32B 1.63(2) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32A 0.9600 . ?
C32B H32B 0.9600 . ?
C32B H32C 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C34 C35 1.477(6) . ?
C35 C36 1.392(6) . ?
C35 C40 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.387(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.377(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(6) . ?
C39 C40 1.388(6) . ?
C39 C41 1.472(6) . ?
C40 H40 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 C43A 1.547(12) . ?
C42 C43B 1.50(2) . ?
C46 C47 1.452(6) . ?
C47 C48 1.340(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.341(6) . ?
C52 C53 1.442(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C54 H54D 0.9700 . ?
C54 C55A 1.581(16) . ?
C55A H55A 0.9800 . ?
C55A C56B 1.51(3) . ?
C55A C57B 1.53(3) . ?
C56A H56A 0.9600 . ?
C56A H56B 0.9600 . ?
C56A H56C 0.9600 . ?
C56B H56D 0.9600 . ?
C56B H56E 0.9600 . ?
C56B H56F 0.9600 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
C58 C59 1.474(6) . ?
C59 C60 1.399(6) . ?
C59 C64 1.394(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.370(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.384(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.395(6) . ?
C63 C64 1.377(6) . ?
C63 C65 1.477(5) . ?
C64 H64 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.514(7) . ?
C67 H67 0.9800 . ?
C67 C68 1.509(8) . ?
C67 C69 1.475(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.448(5) . ?
C71 C72 1.341(6) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
F11 B1 1.344(7) . ?
F12 B1 1.351(7) . ?
F13 B1 1.384(8) . ?
F14 B1 1.312(7) . ?
F21 B2 1.375(8) . ?
F22 B2 1.360(8) . ?
F23 B2 1.388(8) . ?
F24 B2 1.402(7) . ?
F31 B3 1.274(10) . ?
F32 B3 1.338(9) . ?
F33 B3 1.357(11) . ?
F34 B3 1.289(12) . ?
F41 B4 1.322(9) . ?
F42 B4 1.453(17) . ?
F43 B4 1.27(3) . ?
F44 B4 1.256(12) . ?
F45 B4 1.328(17) . ?
F46 B4 1.385(16) . ?
F47 B4 1.30(2) . ?
O100 N100 1.188(10) . ?
O101 N100 1.173(10) . ?
N100 C100 1.430(11) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
O200 N200 1.217(8) . ?
O201 N200 1.201(8) . ?
N200 C200 1.469(12) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
O300 N300 1.161(8) . ?
O301 N300 1.208(8) . ?
N300 C300 1.424(10) . ?
C300 H30C 0.9600 . ?
C300 H30D 0.9600 . ?
C300 H30E 0.9600 . ?
O400 N400 1.239(17) . ?
O401 N400 1.084(16) . ?
N400 C400 1.381(16) . ?
C400 H40A 0.9600 . ?
C400 H40B 0.9600 . ?
C400 H40C 0.9600 . ?
O500 N500 1.087(13) . ?
O501 N500 1.204(11) . ?
N500 C500 1.422(11) . ?
C500 H50A 0.9600 . ?
C500 H50B 0.9600 . ?
C500 H50C 0.9600 . ?
C43A H43A 0.9800 . ?
C43A C45A 1.508(14) . ?
C43A C44A 1.518(17) . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C43B H43B 0.9800 . ?
C43B C44B 1.57(4) . ?
C43B C45B 1.53(4) . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 237 59 ' '
2 0.283 0.361 0.765 7 0 ' '
3 0.717 0.639 0.235 7 0 ' '
