#------------------------------------------------------------------------------
#$Date: 2021-06-29 04:34:20 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563757.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_1563757
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), 6(C2 H3 N)'
_chemical_formula_sum            'C84 H96 B4 F16 Fe2 N30 O6'
_chemical_formula_weight         2080.84
_chemical_name_common
'diiron(II) helicate of ditopic oxazole-triazole ligand'
_chemical_name_systematic
'Iron(II) helicate of 1,3-Bis(4-isobutyl-5-(oxazol-4-yl)-4H-1,2,4-triazol-3-yl)benzene'
_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             2020-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.634(3)
_cell_angle_beta                 91.620(2)
_cell_angle_gamma                96.749(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0743(3)
_cell_length_b                   15.1211(6)
_cell_length_c                   27.2280(8)
_cell_measurement_reflns_used    10269
_cell_measurement_temperature    100(5)
_cell_measurement_theta_max      75.4370
_cell_measurement_theta_min      4.1790
_cell_volume                     5530.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(5)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -14.00   1.00    1.50    --  -41.79 -57.00-150.00   93
  2  ω   -129.00 -34.00   1.00    1.50    --  -41.79 178.00 -30.00   95
  3  ω    -65.00  31.00   1.00    1.50    --  -41.79  57.00   0.00   96
  4  ω    -30.00  54.00   1.00    1.50    --   41.79 -38.00  90.00   84
  5  ω     96.00 121.00   1.00    1.50    --   41.79-178.00 -30.00   25
  6  ω     44.00 139.00   1.00    3.00    --  112.00 -61.00 120.00   95
  7  ω     94.00 126.00   1.00    3.00    --  112.00 -61.00 -30.00   32
  8  ω     46.00 130.00   1.00    3.00    --  112.00-141.00  17.98   84
  9  ω     37.00 140.00   1.00    3.00    --  112.00 -30.00 -30.00  103
 10  ω    131.00 177.00   1.00    3.00    --  112.00 125.00  30.00   46
 11  ω     51.00  95.00   1.00    3.00    --  112.00-125.00 150.00   44
 12  ω     47.00  74.00   1.00    3.00    --  112.00-125.00 -90.00   27
 13  ω     85.00 112.00   1.00    3.00    --  112.00-125.00 -90.00   27
 14  ω     43.00 110.00   1.00    3.00    --  112.00 -95.00  30.00   67
 15  ω     85.00 171.00   1.00    3.00    --  112.00  30.00 -60.00   86
 16  ω    143.00 170.00   1.00    3.00    --  112.00  61.00 -60.00   27
 17  ω     86.00 113.00   1.00    3.00    --  112.00  61.00 -60.00   27
 18  ω     94.00 143.00   1.00    3.00    --  112.00 125.00 120.00   49
 19  ω    145.00 172.00   1.00    3.00    --  112.00  30.00-120.00   27
 20  ω     56.00 115.00   1.00    3.00    --  112.00-125.00  30.00   59
 21  ω     84.00 163.00   1.00    3.00    --  112.00  30.00-150.00   79
 22  ω     60.00 101.00   1.00    3.00    --  112.00-125.00-120.00   41
 23  ω     86.00 125.00   1.00    3.00    --  112.00-135.00-172.87   39
 24  ω     86.00 113.00   1.00    3.00    --  112.00  45.00  30.00   27
 25  ω    148.00 173.00   1.00    3.00    --  112.00  45.00  30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45905
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.934
_diffrn_reflns_theta_min         3.496
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_preparation
'Magnetic properties,redox, ligand field strength, UV-Visible spectra, Evans method NMR, DOSY NMR'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN by diethylether ether vapour diffusion'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1337
_refine_ls_number_reflns         22571
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0916
_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)+(0.0644P)²+14.9910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13069
_reflns_number_total             22571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01458g2.cif
_cod_data_source_block           ss411
_cod_database_code               1563757
_shelx_shelxl_version_number     2016/6
_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   0.919
_shelx_estimated_absorpt_t_min   0.804
_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. Rigid body (RIGU) restrains
 F41, F42, F43, F44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N601, C601, C602
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 F45, F46, F47, F48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Same fragment restrains
{C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as
{C56, C57, C58, C59}
4. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) C18(0.5) H18(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) F41(0.5) F42(0.5) F43(0.5) F44(0.5) F45(0.5) F46(0.5) F47(0.5)
 F48(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18), C21(H21), C33(H33), C45(H45), C57(H57), C69(H69)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C17(H17A,H17B), C17(H17C,H17D), C32(H32A,H32B), C44(H44A,H44B),
 C56(H56A,H56B), C68(H68A,H68B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C15(H15), C26(H26), C27(H27),
 C28(H28), C29(H29), C38(H38), C39(H39), C40(H40), C42(H42), C50(H50), C51(H51),
  C52(H52), C53(H53), C62(H62), C63(H63), C64(H64), C66(H66), C74(H74), C75(H75)
5.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C102(H10A,H10B,H10C),
 C202(H20D,H20E,H20F), C302(H30A,H30B,H30C), C402(H40A,H40B,H40C), C502(H50A,
 H50B,H50C), C602(H60A,H60B,H60C)
;
_platon_squeeze_void_probe_radius 1.20
_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
;
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 0.71323(6) 0.36040(6) 0.04578(3) 0.0330(2) Uani 1 1 d . . . . .
Fe2 Fe 0.73854(6) 0.35620(7) 0.41319(3) 0.0364(2) Uani 1 1 d . . . . .
O1 O 0.9392(3) 0.2669(4) -0.04343(17) 0.0583(13) Uani 1 1 d . . . . .
O2 O 0.4990(4) 0.2609(4) 0.48081(17) 0.0687(15) Uani 1 1 d . . . . .
O3 O 0.7119(3) 0.5954(3) -0.00698(15) 0.0416(9) Uani 1 1 d . . . . .
O4 O 0.9381(3) 0.2142(3) 0.46735(16) 0.0524(11) Uani 1 1 d . . . . .
O5 O 0.4867(3) 0.2039(3) -0.05573(15) 0.0487(10) Uani 1 1 d . . . . .
O6 O 0.8018(3) 0.5996(3) 0.53187(15) 0.0485(10) Uani 1 1 d . . . . .
N1 N 0.8161(3) 0.3065(3) 0.00223(17) 0.0378(10) Uani 1 1 d . . . . .
N2 N 0.7263(3) 0.2544(3) 0.07166(16) 0.0347(10) Uani 1 1 d . . . . .
N3 N 0.6824(3) 0.2206(3) 0.10810(16) 0.0339(10) Uani 1 1 d . . . . .
N4 N 0.8010(3) 0.1392(3) 0.07931(16) 0.0349(10) Uani 1 1 d . . . . .
N5 N 0.7288(3) 0.2117(3) 0.30947(16) 0.0355(10) Uani 1 1 d . . . . .
N6 N 0.6978(3) 0.2454(3) 0.35706(16) 0.0355(10) Uani 1 1 d . . . . .
N7 N 0.5937(3) 0.1261(3) 0.31853(17) 0.0359(10) Uani 1 1 d . . . . .
N8 N 0.6283(4) 0.3015(4) 0.44403(17) 0.0422(11) Uani 1 1 d . . . . .
N9 N 0.7188(3) 0.4744(3) 0.02262(16) 0.0325(9) Uani 1 1 d . . . . .
N10 N 0.8090(3) 0.4400(3) 0.09666(16) 0.0343(10) Uani 1 1 d . . . . .
N11 N 0.8558(3) 0.4280(3) 0.13854(16) 0.0344(10) Uani 1 1 d . . . . .
N12 N 0.8891(3) 0.5744(3) 0.13533(16) 0.0345(10) Uani 1 1 d . . . . .
N13 N 0.8559(3) 0.4459(3) 0.34255(16) 0.0368(10) Uani 1 1 d . . . . .
N14 N 0.8442(3) 0.3934(3) 0.37621(16) 0.0349(10) Uani 1 1 d . . . . .
N15 N 0.9882(3) 0.3837(4) 0.34877(17) 0.0403(11) Uani 1 1 d . . . . .
N16 N 0.8396(4) 0.2957(3) 0.43915(17) 0.0399(11) Uani 1 1 d . . . . .
N17 N 0.6000(3) 0.2915(3) -0.00130(16) 0.0351(10) Uani 1 1 d . . . . .
N18 N 0.6103(3) 0.3943(3) 0.09095(16) 0.0343(10) Uani 1 1 d . . . . .
N19 N 0.6098(3) 0.4431(3) 0.14092(16) 0.0355(10) Uani 1 1 d . . . . .
N20 N 0.4649(3) 0.3677(3) 0.11352(16) 0.0341(10) Uani 1 1 d . . . . .
N21 N 0.6047(3) 0.4123(4) 0.34041(16) 0.0383(11) Uani 1 1 d . . . . .
N22 N 0.6585(3) 0.4291(3) 0.38560(16) 0.0367(10) Uani 1 1 d . . . . .
N23 N 0.6105(3) 0.5601(3) 0.38339(17) 0.0374(10) Uani 1 1 d . . . . .
N24 N 0.7618(3) 0.4741(3) 0.46861(16) 0.0372(10) Uani 1 1 d . . . . .
C1 C 0.8706(4) 0.3238(5) -0.0324(2) 0.0511(16) Uani 1 1 d . . . . .
H1 H 0.863273 0.371428 -0.048443 0.061 Uiso 1 1 calc R . . . .
C2 C 0.9257(5) 0.2090(5) -0.0124(2) 0.0505(16) Uani 1 1 d . . . . .
H2 H 0.962120 0.160369 -0.011408 0.061 Uiso 1 1 calc R . . . .
C3 C 0.8525(4) 0.2331(4) 0.0161(2) 0.0394(13) Uani 1 1 d . . . . .
C4 C 0.7984(4) 0.2052(4) 0.05507(19) 0.0338(11) Uani 1 1 d . . . . .
C5 C 0.8783(4) 0.0815(4) 0.0791(2) 0.0422(13) Uani 1 1 d D . . . .
H5A H 0.914030 0.078909 0.048016 0.051 Uiso 1 1 calc R . . . .
H5B H 0.849430 0.017663 0.077231 0.051 Uiso 1 1 calc R . . . .
C6 C 0.9485(4) 0.1171(4) 0.1260(2) 0.0459(14) Uani 1 1 d D . . . .
H6 H 0.911351 0.117658 0.156855 0.055 Uiso 1 1 calc R . . . .
C7 C 1.0204(5) 0.0498(5) 0.1233(3) 0.0564(17) Uani 1 1 d D . . . .
H7A H 0.986854 -0.011581 0.121720 0.085 Uiso 1 1 calc GR . . . .
H7B H 1.064808 0.071009 0.153762 0.085 Uiso 1 1 calc GR . . . .
H7C H 1.056446 0.046177 0.092700 0.085 Uiso 1 1 calc GR . . . .
C8 C 0.9948(5) 0.2145(5) 0.1316(3) 0.0536(16) Uani 1 1 d D . . . .
H8A H 1.031300 0.216094 0.101646 0.080 Uiso 1 1 calc GR . . . .
H8B H 1.038088 0.235203 0.162459 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.945146 0.255594 0.134265 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.7282(4) 0.1515(4) 0.11210(19) 0.0327(11) Uani 1 1 d . . . . .
C10 C 0.7041(4) 0.0945(4) 0.1471(2) 0.0361(12) Uani 1 1 d . . . . .
C11 C 0.6849(5) -0.0013(4) 0.1300(2) 0.0452(14) Uani 1 1 d . . . . .
H11 H 0.688200 -0.031854 0.094865 0.054 Uiso 1 1 calc R . . . .
C12 C 0.6611(5) -0.0523(4) 0.1641(2) 0.0501(15) Uani 1 1 d . . . . .
H12 H 0.649692 -0.117977 0.152229 0.060 Uiso 1 1 calc R . . . .
C13 C 0.6536(4) -0.0087(4) 0.2153(2) 0.0430(13) Uani 1 1 d . . . . .
H13 H 0.637946 -0.044318 0.238514 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6694(4) 0.0883(4) 0.2327(2) 0.0356(12) Uani 1 1 d . . . . .
C15 C 0.6940(4) 0.1391(4) 0.1983(2) 0.0335(11) Uani 1 1 d . . . . .
H15 H 0.703993 0.204836 0.209722 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6642(4) 0.1400(4) 0.2865(2) 0.0342(11) Uani 1 1 d . . . . .
C17 C 0.5035(4) 0.0627(4) 0.3067(2) 0.0433(14) Uani 1 1 d . . . . .
H17A H 0.494861 0.030007 0.333559 0.052 Uiso 0.5 1 calc R . P A 1
H17B H 0.507304 0.015728 0.273783 0.052 Uiso 0.5 1 calc R . P A 1
H17C H 0.471483 0.063623 0.338710 0.052 Uiso 0.5 1 calc R . P B 2
H17D H 0.517491 -0.001156 0.291175 0.052 Uiso 0.5 1 calc R . P B 2
C18 C 0.4183(8) 0.1126(10) 0.3034(5) 0.043(3) Uani 0.5 1 d . . P C 1
H18 H 0.416854 0.162159 0.336065 0.051 Uiso 0.5 1 calc R . P C 1
C19 C 0.3305(10) 0.0449(14) 0.2970(7) 0.076(5) Uani 0.5 1 d . . P C 1
H19A H 0.331067 -0.003929 0.264977 0.114 Uiso 0.5 1 calc GR . P C 1
H19B H 0.273824 0.076548 0.296093 0.114 Uiso 0.5 1 calc GR . P C 1
H19C H 0.328499 0.017354 0.325738 0.114 Uiso 0.5 1 calc GR . P C 1
C20 C 0.4297(13) 0.1593(18) 0.2581(6) 0.068(6) Uani 0.5 1 d . . P C 1
H20A H 0.486914 0.205460 0.265437 0.101 Uiso 0.5 1 calc GR . P C 1
H20B H 0.372991 0.189499 0.254506 0.101 Uiso 0.5 1 calc GR . P C 1
H20C H 0.436150 0.111762 0.226234 0.101 Uiso 0.5 1 calc GR . P C 1
C21 C 0.4335(11) 0.0919(13) 0.2682(8) 0.067(4) Uani 0.5 1 d . . P C 2
H21 H 0.468270 0.089373 0.236430 0.080 Uiso 0.5 1 calc R . P C 2
C22 C 0.4129(13) 0.1814(16) 0.2866(10) 0.084(6) Uani 0.5 1 d . . P C 2
H22A H 0.385513 0.188928 0.319889 0.126 Uiso 0.5 1 calc GR . P C 2
H22B H 0.366722 0.194209 0.262568 0.126 Uiso 0.5 1 calc GR . P C 2
H22C H 0.471918 0.224734 0.290222 0.126 Uiso 0.5 1 calc GR . P C 2
C23 C 0.3457(11) 0.0181(15) 0.2533(9) 0.096(7) Uani 0.5 1 d . . P C 2
H23A H 0.366476 -0.042877 0.239622 0.144 Uiso 0.5 1 calc GR . P C 2
H23B H 0.304821 0.031853 0.227294 0.144 Uiso 0.5 1 calc GR . P C 2
H23C H 0.309434 0.018194 0.283549 0.144 Uiso 0.5 1 calc GR . P C 2
C24 C 0.6175(4) 0.1941(4) 0.3622(2) 0.0359(12) Uani 1 1 d . . . . .
C25 C 0.5743(5) 0.2233(5) 0.4106(2) 0.0474(15) Uani 1 1 d . . . . .
C26 C 0.4970(5) 0.1988(5) 0.4333(2) 0.0595(19) Uani 1 1 d . . . . .
H26 H 0.449059 0.147646 0.419190 0.071 Uiso 1 1 calc R . . . .
C27 C 0.5801(5) 0.3202(5) 0.4844(2) 0.0576(19) Uani 1 1 d . . . . .
H27 H 0.599818 0.370497 0.513713 0.069 Uiso 1 1 calc R . . . .
C28 C 0.6808(4) 0.5067(4) -0.0114(2) 0.0375(12) Uani 1 1 d . . . . .
H28 H 0.634701 0.470490 -0.037421 0.045 Uiso 1 1 calc R . . . .
C29 C 0.7767(4) 0.6229(4) 0.0349(2) 0.0406(13) Uani 1 1 d . . . . .
H29 H 0.812073 0.682688 0.048106 0.049 Uiso 1 1 calc R . . . .
C30 C 0.7807(3) 0.5495(4) 0.05364(19) 0.0333(11) Uani 1 1 d . . . . .
C31 C 0.8290(3) 0.5258(4) 0.09495(18) 0.0290(11) Uani 1 1 d . . . . .
C32 C 0.9194(4) 0.6745(4) 0.1485(2) 0.0390(12) Uani 1 1 d . . . . .
H32A H 0.936921 0.692369 0.117244 0.047 Uiso 1 1 calc R . . . .
H32B H 0.976904 0.690318 0.172522 0.047 Uiso 1 1 calc R . . . .
C33 C 0.8383(8) 0.7305(6) 0.1736(3) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.783618 0.717409 0.147369 0.098 Uiso 1 1 calc R . . . .
C34 C 0.8017(7) 0.7094(7) 0.2179(4) 0.102(3) Uani 1 1 d . . . . .
H34A H 0.775871 0.643647 0.209458 0.152 Uiso 1 1 calc GR . . . .
H34B H 0.750553 0.747184 0.229963 0.152 Uiso 1 1 calc GR . . . .
H34C H 0.853292 0.722876 0.244798 0.152 Uiso 1 1 calc GR . . . .
C35 C 0.8814(9) 0.8345(6) 0.1829(4) 0.101(4) Uani 1 1 d . . . . .
H35A H 0.942507 0.846529 0.203147 0.152 Uiso 1 1 calc GR . . . .
H35B H 0.836546 0.874525 0.201347 0.152 Uiso 1 1 calc GR . . . .
H35C H 0.891911 0.847497 0.149947 0.152 Uiso 1 1 calc GR . . . .
C36 C 0.9034(4) 0.5113(4) 0.16186(19) 0.0344(12) Uani 1 1 d . . . . .
C37 C 0.9614(3) 0.5263(4) 0.2100(2) 0.0357(12) Uani 1 1 d . . . . .
C38 C 1.0500(4) 0.5815(4) 0.2201(2) 0.0405(13) Uani 1 1 d . . . . .
H38 H 1.073823 0.613129 0.196265 0.049 Uiso 1 1 calc R . . . .
C39 C 1.1027(4) 0.5897(5) 0.2647(2) 0.0479(15) Uani 1 1 d . . . . .
H39 H 1.162429 0.628587 0.271972 0.058 Uiso 1 1 calc R . . . .
C40 C 1.0704(4) 0.5423(5) 0.2995(2) 0.0439(14) Uani 1 1 d . . . . .
H40 H 1.108317 0.547507 0.329812 0.053 Uiso 1 1 calc R . . . .
C41 C 0.9814(4) 0.4869(5) 0.2895(2) 0.0409(13) Uani 1 1 d . . . . .
C42 C 0.9270(4) 0.4792(4) 0.2448(2) 0.0370(12) Uani 1 1 d . . . . .
H42 H 0.866347 0.441914 0.237882 0.044 Uiso 1 1 calc R . . . .
C43 C 0.9417(4) 0.4390(4) 0.3264(2) 0.0374(13) Uani 1 1 d . . . . .
C44 C 1.0782(5) 0.3467(6) 0.3352(3) 0.0569(18) Uani 1 1 d . . . . .
H44A H 1.101316 0.321691 0.362724 0.068 Uiso 1 1 calc R . . . .
H44B H 1.127007 0.397462 0.332265 0.068 Uiso 1 1 calc R . . . .
C45 C 1.0665(6) 0.2696(7) 0.2844(3) 0.073(2) Uani 1 1 d . . . . .
H45 H 1.044211 0.296200 0.256876 0.088 Uiso 1 1 calc R . . . .
C46 C 1.1641(7) 0.2383(8) 0.2718(4) 0.104(4) Uani 1 1 d . . . . .
H46A H 1.210239 0.291917 0.271410 0.156 Uiso 1 1 calc GR . . . .
H46B H 1.158784 0.192974 0.238146 0.156 Uiso 1 1 calc GR . . . .
H46C H 1.186017 0.209883 0.297712 0.156 Uiso 1 1 calc GR . . . .
C47 C 0.9929(7) 0.1878(6) 0.2861(3) 0.084(3) Uani 1 1 d . . . . .
H47A H 1.013302 0.161068 0.313019 0.126 Uiso 1 1 calc GR . . . .
H47B H 0.987909 0.140705 0.253023 0.126 Uiso 1 1 calc GR . . . .
H47C H 0.930331 0.209185 0.293170 0.126 Uiso 1 1 calc GR . . . .
C48 C 0.9237(4) 0.3566(4) 0.37961(19) 0.0388(13) Uani 1 1 d . . . . .
C49 C 0.9254(4) 0.2999(5) 0.4147(2) 0.0416(13) Uani 1 1 d . . . . .
C50 C 0.9847(5) 0.2491(5) 0.4317(2) 0.0505(15) Uani 1 1 d . . . . .
H50 H 1.047177 0.239376 0.421030 0.061 Uiso 1 1 calc R . . . .
C51 C 0.8507(5) 0.2445(5) 0.4695(2) 0.0491(15) Uani 1 1 d . . . . .
H51 H 0.802850 0.229593 0.490960 0.059 Uiso 1 1 calc R . . . .
C52 C 0.5795(4) 0.2390(4) -0.0470(2) 0.0457(14) Uani 1 1 d . . . . .
H52 H 0.625450 0.226444 -0.072000 0.055 Uiso 1 1 calc R . . . .
C53 C 0.4455(4) 0.2378(4) -0.0107(2) 0.0411(13) Uani 1 1 d . . . . .
H53 H 0.379809 0.225465 -0.004511 0.049 Uiso 1 1 calc R . . . .
C54 C 0.5137(4) 0.2912(4) 0.0229(2) 0.0376(12) Uani 1 1 d . . . . .
C55 C 0.5246(3) 0.3491(4) 0.07514(19) 0.0311(11) Uani 1 1 d . . . . .
C56 C 0.3680(4) 0.3183(5) 0.1145(2) 0.0444(14) Uani 1 1 d D . . . .
H56A H 0.338560 0.295772 0.079159 0.053 Uiso 1 1 calc R . . . .
H56B H 0.327676 0.362426 0.134760 0.053 Uiso 1 1 calc R . . . .
C57 C 0.3686(5) 0.2378(7) 0.1367(4) 0.087(3) Uani 1 1 d D . . . .
H57 H 0.391620 0.267932 0.173165 0.104 Uiso 1 1 calc R . . . .
C58 C 0.4317(7) 0.1727(9) 0.1204(7) 0.178(8) Uani 1 1 d D . . . .
H58A H 0.438207 0.161856 0.083599 0.266 Uiso 1 1 calc GR . . . .
H58B H 0.406655 0.114424 0.127545 0.266 Uiso 1 1 calc GR . . . .
H58C H 0.494547 0.195956 0.138644 0.266 Uiso 1 1 calc GR . . . .
C59 C 0.2675(5) 0.1960(7) 0.1409(4) 0.091(3) Uani 1 1 d D . . . .
H59A H 0.230442 0.244967 0.158285 0.137 Uiso 1 1 calc GR . . . .
H59B H 0.268641 0.150446 0.160514 0.137 Uiso 1 1 calc GR . . . .
H59C H 0.237756 0.165457 0.106613 0.137 Uiso 1 1 calc GR . . . .
C60 C 0.5209(4) 0.4264(4) 0.1540(2) 0.0359(12) Uani 1 1 d . . . . .
C61 C 0.4887(4) 0.4659(4) 0.2052(2) 0.0380(12) Uani 1 1 d . . . . .
C62 C 0.4059(5) 0.5082(5) 0.2124(2) 0.0513(16) Uani 1 1 d . . . . .
H62 H 0.367752 0.511229 0.183732 0.062 Uiso 1 1 calc R . . . .
C63 C 0.3787(4) 0.5460(5) 0.2614(2) 0.0556(18) Uani 1 1 d . . . . .
H63 H 0.321307 0.573860 0.266142 0.067 Uiso 1 1 calc R . . . .
C64 C 0.4346(4) 0.5434(5) 0.3031(2) 0.0511(17) Uani 1 1 d . . . . .
H64 H 0.415840 0.569925 0.336534 0.061 Uiso 1 1 calc R . . . .
C65 C 0.5186(4) 0.5022(4) 0.2967(2) 0.0411(13) Uani 1 1 d . . . . .
C66 C 0.5460(4) 0.4634(4) 0.2474(2) 0.0380(12) Uani 1 1 d . . . . .
H66 H 0.603373 0.435529 0.242610 0.046 Uiso 1 1 calc R . . . .
C67 C 0.5773(4) 0.4925(4) 0.3397(2) 0.0408(13) Uani 1 1 d . . . . .
C68 C 0.6032(5) 0.6603(5) 0.3972(3) 0.0554(17) Uani 1 1 d . . . . .
H68A H 0.584508 0.680548 0.432922 0.066 Uiso 1 1 calc R . . . .
H68B H 0.552732 0.672427 0.374752 0.066 Uiso 1 1 calc R . . . .
C69 C 0.6995(7) 0.7168(6) 0.3920(3) 0.076(3) Uani 1 1 d . . . . .
H69 H 0.749451 0.704420 0.415214 0.091 Uiso 1 1 calc R . . . .
C70 C 0.7318(6) 0.6910(7) 0.3386(4) 0.084(3) Uani 1 1 d . . . . .
H70A H 0.741395 0.625551 0.328817 0.126 Uiso 1 1 calc GR . . . .
H70B H 0.792193 0.729315 0.337039 0.126 Uiso 1 1 calc GR . . . .
H70C H 0.682871 0.701251 0.315149 0.126 Uiso 1 1 calc GR . . . .
C71 C 0.6843(9) 0.8202(6) 0.4115(4) 0.112(4) Uani 1 1 d . . . . .
H71A H 0.631394 0.832253 0.391064 0.168 Uiso 1 1 calc GR . . . .
H71B H 0.743057 0.859437 0.408270 0.168 Uiso 1 1 calc GR . . . .
H71C H 0.668903 0.834064 0.447407 0.168 Uiso 1 1 calc GR . . . .
C72 C 0.6610(3) 0.5169(4) 0.41032(19) 0.0345(12) Uani 1 1 d . . . . .
C73 C 0.7176(4) 0.5469(4) 0.4587(2) 0.0381(12) Uani 1 1 d . . . . .
C74 C 0.8106(4) 0.5096(4) 0.5115(2) 0.0446(14) Uani 1 1 d . . . . .
H74 H 0.848796 0.475792 0.527242 0.054 Uiso 1 1 calc R . . . .
C75 C 0.7426(4) 0.6232(5) 0.4976(2) 0.0433(14) Uani 1 1 d . . . . .
H75 H 0.723046 0.682472 0.500871 0.052 Uiso 1 1 calc R . . . .
F11 F 0.8151(3) 0.7609(2) -0.02928(14) 0.0548(9) Uani 1 1 d . . . . .
F12 F 0.7495(3) 0.8907(3) 0.00755(16) 0.0627(11) Uani 1 1 d . . . . .
F13 F 0.9059(2) 0.9012(2) -0.01061(14) 0.0509(9) Uani 1 1 d . . . . .
F14 F 0.8572(3) 0.8395(3) 0.05268(14) 0.0591(10) Uani 1 1 d . . . . .
B1 B 0.8313(5) 0.8480(5) 0.0045(3) 0.0408(15) Uani 1 1 d . . . . .
F21 F 0.7554(5) 0.4094(6) 0.5942(3) 0.149(3) Uani 1 1 d . . . . .
F22 F 0.7379(3) 0.3275(3) 0.64919(15) 0.0743(13) Uani 1 1 d . . . . .
F23 F 0.7776(6) 0.2618(7) 0.5731(3) 0.170(4) Uani 1 1 d . . . . .
F24 F 0.6295(4) 0.2994(5) 0.5859(2) 0.109(2) Uani 1 1 d . . . . .
B2 B 0.7268(5) 0.3249(7) 0.5993(3) 0.058(2) Uani 1 1 d . . . . .
F31 F 0.8313(4) 0.3343(6) -0.1376(2) 0.125(3) Uani 1 1 d . . . . .
F32 F 0.6818(5) 0.2511(6) -0.1455(4) 0.168(4) Uani 1 1 d . . . . .
F33 F 0.7014(5) 0.4057(7) -0.1216(2) 0.164(4) Uani 1 1 d . . . . .
F34 F 0.7252(3) 0.3297(4) -0.20026(17) 0.0751(13) Uani 1 1 d . . . . .
B3 B 0.7361(7) 0.3318(10) -0.1510(4) 0.088(4) Uani 1 1 d . . . . .
F41 F 0.2649(15) 0.1605(9) 0.4616(4) 0.126(6) Uani 0.5 1 d . U P D 1
F42 F 0.2124(9) 0.2124(7) 0.3979(4) 0.073(3) Uani 0.5 1 d . U P D 1
F43 F 0.1301(6) 0.0824(8) 0.4016(5) 0.106(4) Uani 0.5 1 d . U P D 1
F44 F 0.2832(6) 0.0803(7) 0.3826(5) 0.095(4) Uani 0.5 1 d . U P D 1
F45 F 0.1539(7) 0.1687(6) 0.4721(4) 0.073(2) Uiso 0.5 1 d . U P D 2
F46 F 0.1867(12) 0.0473(12) 0.4153(6) 0.140(5) Uiso 0.5 1 d . U P D 2
F47 F 0.1790(13) 0.1794(12) 0.3916(7) 0.119(7) Uiso 0.5 1 d . U P D 2
F48 F 0.2923(11) 0.1678(11) 0.4424(6) 0.104(5) Uiso 0.5 1 d . U P D 2
B4 B 0.2110(11) 0.1346(10) 0.4182(6) 0.098(4) Uiso 1 1 d . . . . .
N101 N 0.5354(3) 0.5888(5) 0.0708(2) 0.0580(16) Uani 1 1 d . . . . .
C101 C 0.5361(4) 0.6300(5) 0.1118(3) 0.0515(16) Uani 1 1 d . . . . .
C102 C 0.5367(6) 0.6843(6) 0.1650(3) 0.079(3) Uani 1 1 d . . . . .
H10A H 0.485991 0.724426 0.168702 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.599002 0.722396 0.175262 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.525394 0.642443 0.186766 0.119 Uiso 1 1 calc GR . . . .
N201 N 0.4167(5) 0.1713(5) 0.7204(2) 0.0648(16) Uani 1 1 d . . . . .
C201 C 0.4924(6) 0.1828(5) 0.7090(3) 0.0558(17) Uani 1 1 d . . . . .
C202 C 0.5916(7) 0.1973(7) 0.6946(4) 0.090(3) Uani 1 1 d . . . . .
H20D H 0.595445 0.237228 0.671547 0.135 Uiso 1 1 calc GR . . . .
H20E H 0.611878 0.137470 0.677310 0.135 Uiso 1 1 calc GR . . . .
H20F H 0.633740 0.226892 0.725368 0.135 Uiso 1 1 calc GR . . . .
N301 N 1.0043(5) 0.4330(5) 0.5489(2) 0.0652(17) Uani 1 1 d . . . . .
C301 C 1.0137(5) 0.3768(6) 0.5670(3) 0.0542(17) Uani 1 1 d . . . . .
C302 C 1.0286(8) 0.3031(7) 0.5901(4) 0.103(4) Uani 1 1 d . . . . .
H30A H 1.066222 0.259715 0.568044 0.155 Uiso 1 1 calc GR . . . .
H30B H 0.966408 0.270311 0.594374 0.155 Uiso 1 1 calc GR . . . .
H30C H 1.063195 0.329682 0.623601 0.155 Uiso 1 1 calc GR . . . .
N401 N 0.7514(6) 0.0653(5) 0.3999(3) 0.086(2) Uani 1 1 d . . . . .
C401 C 0.7877(7) 0.0248(6) 0.3662(3) 0.076(2) Uani 1 1 d . . . . .
C402 C 0.8302(10) -0.0284(9) 0.3227(4) 0.130(5) Uani 1 1 d . . . . .
H40A H 0.835654 0.005520 0.296672 0.195 Uiso 1 1 calc GR . . . .
H40B H 0.789888 -0.087927 0.308570 0.195 Uiso 1 1 calc GR . . . .
H40C H 0.894057 -0.039295 0.333025 0.195 Uiso 1 1 calc GR . . . .
N501 N 0.4539(11) -0.0314(7) 0.4153(4) 0.148(5) Uani 1 1 d . . . . .
C501 C 0.4055(11) -0.0431(8) 0.4462(5) 0.115(4) Uani 1 1 d . . . . .
C502 C 0.3372(12) -0.0530(9) 0.4864(5) 0.166(7) Uani 1 1 d . . . . .
H50A H 0.281952 -0.020630 0.483066 0.249 Uiso 1 1 calc GR . . . .
H50B H 0.369811 -0.025970 0.520317 0.249 Uiso 1 1 calc GR . . . .
H50C H 0.315198 -0.118748 0.481963 0.249 Uiso 1 1 calc GR . . . .
N601 N 0.4491(6) 0.4704(7) 0.4412(4) 0.101(3) Uani 1 1 d . U . . .
C601 C 0.4004(6) 0.4264(7) 0.4081(4) 0.077(2) Uani 1 1 d . U . . .
C602 C 0.3436(11) 0.3705(13) 0.3659(5) 0.198(9) Uani 1 1 d . U . . .
H60A H 0.383326 0.353803 0.336670 0.298 Uiso 1 1 calc GR . . . .
H60B H 0.292867 0.404168 0.357619 0.298 Uiso 1 1 calc GR . . . .
H60C H 0.314800 0.314074 0.373825 0.298 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_
_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 N17 97.52(19) . . ?
N2 Fe1 N1 80.42(19) . . ?
N2 Fe1 N9 172.07(18) . . ?
N2 Fe1 N10 92.15(19) . . ?
N2 Fe1 N17 91.76(19) . . ?
N2 Fe1 N18 90.72(19) . . ?
N9 Fe1 N1 95.62(19) . . ?
N9 Fe1 N17 95.59(18) . . ?
N10 Fe1 N1 91.05(19) . . ?
N10 Fe1 N9 81.01(18) . . ?
N10 Fe1 N17 171.06(19) . . ?
N10 Fe1 N18 91.32(18) . . ?
N18 Fe1 N1 170.9(2) . . ?
N18 Fe1 N9 93.42(19) . . ?
N18 Fe1 N17 80.60(18) . . ?
N6 Fe2 N8 80.87(19) . . ?
N6 Fe2 N16 91.9(2) . . ?
N6 Fe2 N24 171.8(2) . . ?
N8 Fe2 N16 97.6(2) . . ?
N8 Fe2 N24 95.33(19) . . ?
N14 Fe2 N6 91.52(19) . . ?
N14 Fe2 N8 172.2(2) . . ?
N14 Fe2 N16 80.85(19) . . ?
N14 Fe2 N22 90.08(19) . . ?
N14 Fe2 N24 92.44(19) . . ?
N22 Fe2 N6 92.22(19) . . ?
N22 Fe2 N8 91.9(2) . . ?
N22 Fe2 N16 170.1(2) . . ?
N22 Fe2 N24 80.6(2) . . ?
N24 Fe2 N16 95.8(2) . . ?
C1 O1 C2 105.5(5) . . ?
C27 O2 C26 105.4(5) . . ?
C28 O3 C29 105.4(4) . . ?
C51 O4 C50 105.7(5) . . ?
C52 O5 C53 105.4(4) . . ?
C74 O6 C75 106.0(5) . . ?
C1 N1 Fe1 139.9(5) . . ?
C1 N1 C3 105.0(5) . . ?
C3 N1 Fe1 114.4(4) . . ?
N3 N2 Fe1 133.7(4) . . ?
C4 N2 Fe1 117.2(4) . . ?
C4 N2 N3 108.7(4) . . ?
C9 N3 N2 105.6(4) . . ?
C4 N4 C5 126.4(5) . . ?
C4 N4 C9 104.8(4) . . ?
C9 N4 C5 127.4(5) . . ?
C16 N5 N6 105.3(4) . . ?
N5 N6 Fe2 133.7(4) . . ?
C24 N6 Fe2 116.5(3) . . ?
C24 N6 N5 109.5(4) . . ?
C16 N7 C17 128.8(5) . . ?
C24 N7 C16 104.7(4) . . ?
C24 N7 C17 125.8(4) . . ?
C25 N8 Fe2 114.2(4) . . ?
C27 N8 Fe2 140.3(5) . . ?
C27 N8 C25 104.8(5) . . ?
C28 N9 Fe1 141.3(4) . . ?
C28 N9 C30 104.9(5) . . ?
C30 N9 Fe1 113.7(3) . . ?
N11 N10 Fe1 133.0(4) . . ?
C31 N10 Fe1 116.9(3) . . ?
C31 N10 N11 109.8(4) . . ?
C36 N11 N10 104.8(4) . . ?
C31 N12 C32 125.1(5) . . ?
C31 N12 C36 104.2(5) . . ?
C36 N12 C32 130.3(5) . . ?
C43 N13 N14 106.6(5) . . ?
N13 N14 Fe2 134.8(4) . . ?
C48 N14 Fe2 116.7(4) . . ?
C48 N14 N13 108.3(4) . . ?
C43 N15 C44 127.9(5) . . ?
C48 N15 C43 104.4(5) . . ?
C48 N15 C44 126.7(5) . . ?
C49 N16 Fe2 114.0(4) . . ?
C51 N16 Fe2 140.1(5) . . ?
C51 N16 C49 105.5(5) . . ?
C52 N17 Fe1 140.9(4) . . ?
C52 N17 C54 105.4(5) . . ?
C54 N17 Fe1 113.3(3) . . ?
N19 N18 Fe1 132.9(3) . . ?
C55 N18 Fe1 116.3(3) . . ?
C55 N18 N19 109.4(4) . . ?
C60 N19 N18 105.6(4) . . ?
C55 N20 C56 126.4(5) . . ?
C55 N20 C60 104.6(4) . . ?
C60 N20 C56 127.7(5) . . ?
C67 N21 N22 105.7(5) . . ?
N21 N22 Fe2 133.3(4) . . ?
C72 N22 Fe2 117.7(4) . . ?
C72 N22 N21 108.5(5) . . ?
C67 N23 C68 129.5(5) . . ?
C72 N23 C67 104.5(5) . . ?
C72 N23 C68 125.7(5) . . ?
C73 N24 Fe2 114.3(3) . . ?
C74 N24 Fe2 140.1(5) . . ?
C74 N24 C73 105.5(5) . . ?
O1 C1 H1 123.6 . . ?
N1 C1 O1 112.8(6) . . ?
N1 C1 H1 123.6 . . ?
O1 C2 H2 126.0 . . ?
C3 C2 O1 107.9(6) . . ?
C3 C2 H2 126.0 . . ?
N1 C3 C4 111.7(5) . . ?
C2 C3 N1 108.7(5) . . ?
C2 C3 C4 139.5(6) . . ?
N2 C4 C3 115.4(5) . . ?
N4 C4 N2 109.3(5) . . ?
N4 C4 C3 135.3(5) . . ?
N4 C5 H5A 108.9 . . ?
N4 C5 H5B 108.9 . . ?
N4 C5 C6 113.4(4) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6 107.7 . . ?
C7 C6 C5 108.8(5) . . ?
C7 C6 H6 107.7 . . ?
C8 C6 C5 112.0(5) . . ?
C8 C6 H6 107.7 . . ?
C8 C6 C7 112.8(5) . . ?
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 111.5(5) . . ?
N3 C9 C10 124.1(5) . . ?
N4 C9 C10 124.3(5) . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 C15 119.4(5) . . ?
C15 C10 C9 118.4(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C16 123.2(5) . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 C16 117.5(5) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
N5 C16 N7 111.1(5) . . ?
N5 C16 C14 121.7(5) . . ?
N7 C16 C14 127.0(5) . . ?
N7 C17 H17A 109.2 . . ?
N7 C17 H17B 109.2 . . ?
N7 C17 H17C 109.4 . . ?
N7 C17 H17D 109.4 . . ?
N7 C17 C18 112.2(7) . . ?
N7 C17 C21 111.0(7) . . ?
H17A C17 H17B 107.9 . . ?
H17C C17 H17D 108.0 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C21 C17 H17C 109.4 . . ?
C21 C17 H17D 109.4 . . ?
C17 C18 H18 108.8 . . ?
C17 C18 C20 108.8(11) . . ?
C19 C18 C17 108.1(12) . . ?
C19 C18 H18 108.8 . . ?
C19 C18 C20 113.5(14) . . ?
C20 C18 H18 108.8 . . ?
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 . . ?
C17 C21 H21 106.8 . . ?
C22 C21 C17 112.9(17) . . ?
C22 C21 H21 106.8 . . ?
C22 C21 C23 114.7(16) . . ?
C23 C21 C17 108.4(15) . . ?
C23 C21 H21 106.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 N7 109.4(4) . . ?
N6 C24 C25 115.8(5) . . ?
N7 C24 C25 134.7(5) . . ?
N8 C25 C24 112.1(5) . . ?
C26 C25 N8 109.0(5) . . ?
C26 C25 C24 138.9(6) . . ?
O2 C26 H26 126.2 . . ?
C25 C26 O2 107.6(6) . . ?
C25 C26 H26 126.2 . . ?
O2 C27 H27 123.4 . . ?
N8 C27 O2 113.2(5) . . ?
N8 C27 H27 123.4 . . ?
O3 C28 H28 123.0 . . ?
N9 C28 O3 114.0(5) . . ?
N9 C28 H28 123.0 . . ?
O3 C29 H29 126.3 . . ?
C30 C29 O3 107.4(5) . . ?
C30 C29 H29 126.3 . . ?
N9 C30 C31 112.5(5) . . ?
C29 C30 N9 108.2(5) . . ?
C29 C30 C31 139.3(5) . . ?
N10 C31 N12 110.0(4) . . ?
N10 C31 C30 115.8(4) . . ?
N12 C31 C30 134.1(5) . . ?
N12 C32 H32A 109.3 . . ?
N12 C32 H32B 109.3 . . ?
N12 C32 C33 111.6(5) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33 107.3 . . ?
C32 C33 C35 104.5(7) . . ?
C34 C33 C32 116.3(8) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 113.7(8) . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 N12 111.2(4) . . ?
N11 C36 C37 120.6(5) . . ?
N12 C36 C37 128.2(5) . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 C42 120.2(5) . . ?
C42 C37 C36 117.7(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C43 121.4(5) . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 C43 118.8(5) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
N13 C43 N15 111.0(5) . . ?
N13 C43 C41 122.9(5) . . ?
N15 C43 C41 126.1(5) . . ?
N15 C44 H44A 109.2 . . ?
N15 C44 H44B 109.2 . . ?
N15 C44 C45 112.0(6) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45 108.3 . . ?
C46 C45 C44 108.6(7) . . ?
C46 C45 H45 108.3 . . ?
C46 C45 C47 110.9(8) . . ?
C47 C45 C44 112.4(6) . . ?
C47 C45 H45 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N14 C48 N15 109.7(5) . . ?
N14 C48 C49 116.2(5) . . ?
N15 C48 C49 134.1(6) . . ?
N16 C49 C48 111.6(5) . . ?
C50 C49 N16 108.6(5) . . ?
C50 C49 C48 139.8(6) . . ?
O4 C50 H50 126.3 . . ?
C49 C50 O4 107.5(6) . . ?
C49 C50 H50 126.3 . . ?
O4 C51 H51 123.6 . . ?
N16 C51 O4 112.7(6) . . ?
N16 C51 H51 123.6 . . ?
O5 C52 H52 123.4 . . ?
N17 C52 O5 113.2(5) . . ?
N17 C52 H52 123.4 . . ?
O5 C53 H53 126.0 . . ?
C54 C53 O5 108.0(5) . . ?
C54 C53 H53 126.0 . . ?
N17 C54 C55 112.2(4) . . ?
C53 C54 N17 108.0(5) . . ?
C53 C54 C55 139.7(5) . . ?
N18 C55 N20 109.6(4) . . ?
N18 C55 C54 116.4(5) . . ?
N20 C55 C54 134.0(5) . . ?
N20 C56 H56A 109.0 . . ?
N20 C56 H56B 109.0 . . ?
N20 C56 C57 113.1(5) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57 103.1 . . ?
C56 C57 C59 110.4(6) . . ?
C58 C57 C56 120.6(8) . . ?
C58 C57 H57 103.1 . . ?
C58 C57 C59 114.0(8) . . ?
C59 C57 H57 103.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N19 C60 N20 110.8(5) . . ?
N19 C60 C61 123.6(5) . . ?
N20 C60 C61 125.5(5) . . ?
C62 C61 C60 121.9(5) . . ?
C62 C61 C66 120.0(5) . . ?
C66 C61 C60 118.1(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(6) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(5) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 119.5(5) . . ?
C64 C65 C67 122.7(5) . . ?
C66 C65 C67 117.7(5) . . ?
C61 C66 C65 119.6(5) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
N21 C67 N23 110.9(5) . . ?
N21 C67 C65 121.7(5) . . ?
N23 C67 C65 127.4(6) . . ?
N23 C68 H68A 109.4 . . ?
N23 C68 H68B 109.4 . . ?
N23 C68 C69 111.3(6) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C68 C69 H69 108.3 . . ?
C68 C69 C71 105.9(8) . . ?
C70 C69 C68 112.4(6) . . ?
C70 C69 H69 108.3 . . ?
C70 C69 C71 113.3(8) . . ?
C71 C69 H69 108.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N22 C72 N23 110.4(5) . . ?
N22 C72 C73 115.5(5) . . ?
N23 C72 C73 134.1(6) . . ?
N24 C73 C72 111.6(5) . . ?
C75 C73 N24 108.3(5) . . ?
C75 C73 C72 140.1(6) . . ?
O6 C74 H74 123.5 . . ?
N24 C74 O6 112.9(6) . . ?
N24 C74 H74 123.5 . . ?
O6 C75 H75 126.4 . . ?
C73 C75 O6 107.3(6) . . ?
C73 C75 H75 126.4 . . ?
F11 B1 F12 110.5(5) . . ?
F11 B1 F13 110.2(5) . . ?
F11 B1 F14 108.7(5) . . ?
F12 B1 F13 110.1(5) . . ?
F12 B1 F14 108.9(5) . . ?
F13 B1 F14 108.5(5) . . ?
F21 B2 F22 108.8(8) . . ?
F21 B2 F24 110.8(7) . . ?
F22 B2 F24 105.8(6) . . ?
F23 B2 F21 112.4(8) . . ?
F23 B2 F22 107.8(8) . . ?
F23 B2 F24 111.1(9) . . ?
F31 B3 F32 111.2(9) . . ?
F33 B3 F31 110.3(11) . . ?
F33 B3 F32 108.7(8) . . ?
F34 B3 F31 109.8(7) . . ?
F34 B3 F32 106.6(11) . . ?
F34 B3 F33 110.2(9) . . ?
F41 B4 F42 108.2(13) . . ?
F41 B4 F44 98.8(13) . . ?
F42 B4 F44 98.9(11) . . ?
F43 B4 F41 136.0(17) . . ?
F43 B4 F42 106.6(14) . . ?
F43 B4 F44 101.6(11) . . ?
F46 B4 F45 92.1(12) . . ?
F47 B4 F45 101.9(14) . . ?
F47 B4 F46 127.6(17) . . ?
F47 B4 F48 116.8(17) . . ?
F48 B4 F45 91.1(11) . . ?
F48 B4 F46 113.0(16) . . ?
N101 C101 C102 179.5(9) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N201 C201 C202 179.3(9) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N301 C301 C302 178.5(9) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
N401 C401 C402 177.8(12) . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40B 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
N501 C501 C502 175.6(16) . . ?
C501 C502 H50A 109.5 . . ?
C501 C502 H50B 109.5 . . ?
C501 C502 H50C 109.5 . . ?
H50A C502 H50B 109.5 . . ?
H50A C502 H50C 109.5 . . ?
H50B C502 H50C 109.5 . . ?
N601 C601 C602 177.4(12) . . ?
C601 C602 H60A 109.5 . . ?
C601 C602 H60B 109.5 . . ?
C601 C602 H60C 109.5 . . ?
H60A C602 H60B 109.5 . . ?
H60A C602 H60C 109.5 . . ?
H60B C602 H60C 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 2.005(4) . ?
Fe1 N2 1.942(5) . ?
Fe1 N9 1.983(5) . ?
Fe1 N10 1.949(5) . ?
Fe1 N17 2.011(4) . ?
Fe1 N18 1.951(4) . ?
Fe2 N6 1.954(4) . ?
Fe2 N8 1.986(5) . ?
Fe2 N14 1.933(4) . ?
Fe2 N16 1.990(5) . ?
Fe2 N22 1.934(5) . ?
Fe2 N24 1.987(5) . ?
O1 C1 1.355(8) . ?
O1 C2 1.373(8) . ?
O2 C26 1.377(8) . ?
O2 C27 1.351(8) . ?
O3 C28 1.333(7) . ?
O3 C29 1.379(6) . ?
O4 C50 1.371(8) . ?
O4 C51 1.360(8) . ?
O5 C52 1.340(7) . ?
O5 C53 1.368(7) . ?
O6 C74 1.346(8) . ?
O6 C75 1.378(7) . ?
N1 C1 1.294(7) . ?
N1 C3 1.409(7) . ?
N2 N3 1.364(6) . ?
N2 C4 1.345(7) . ?
N3 C9 1.318(7) . ?
N4 C4 1.340(7) . ?
N4 C5 1.471(7) . ?
N4 C9 1.374(6) . ?
N5 N6 1.363(6) . ?
N5 C16 1.329(7) . ?
N6 C24 1.326(7) . ?
N7 C16 1.374(7) . ?
N7 C17 1.469(7) . ?
N7 C24 1.350(7) . ?
N8 C25 1.405(8) . ?
N8 C27 1.292(7) . ?
N9 C28 1.289(7) . ?
N9 C30 1.403(7) . ?
N10 N11 1.365(6) . ?
N10 C31 1.308(7) . ?
N11 C36 1.336(7) . ?
N12 C31 1.353(6) . ?
N12 C32 1.466(7) . ?
N12 C36 1.371(7) . ?
N13 N14 1.367(6) . ?
N13 C43 1.304(7) . ?
N14 C48 1.318(7) . ?
N15 C43 1.371(7) . ?
N15 C44 1.461(8) . ?
N15 C48 1.356(7) . ?
N16 C49 1.399(7) . ?
N16 C51 1.293(7) . ?
N17 C52 1.286(7) . ?
N17 C54 1.398(7) . ?
N18 N19 1.363(6) . ?
N18 C55 1.313(6) . ?
N19 C60 1.325(7) . ?
N20 C55 1.351(6) . ?
N20 C56 1.479(7) . ?
N20 C60 1.372(7) . ?
N21 N22 1.373(6) . ?
N21 C67 1.320(8) . ?
N22 C72 1.313(7) . ?
N23 C67 1.371(7) . ?
N23 C68 1.477(8) . ?
N23 C72 1.344(7) . ?
N24 C73 1.408(8) . ?
N24 C74 1.287(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.332(8) . ?
C3 C4 1.448(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(8) . ?
C6 H6 1.0000 . ?
C6 C7 1.508(8) . ?
C6 C8 1.505(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.468(8) . ?
C10 C11 1.387(8) . ?
C10 C15 1.395(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(8) . ?
C14 C15 1.390(8) . ?
C14 C16 1.471(7) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.503(14) . ?
C17 C21 1.60(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.484(19) . ?
C18 C20 1.58(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.38(3) . ?
C21 C23 1.53(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.447(8) . ?
C25 C26 1.331(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.347(8) . ?
C30 C31 1.445(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.562(10) . ?
C33 H33 1.0000 . ?
C33 C34 1.423(12) . ?
C33 C35 1.568(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.474(7) . ?
C37 C38 1.393(7) . ?
C37 C42 1.394(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(8) . ?
C41 C42 1.390(7) . ?
C41 C43 1.475(8) . ?
C42 H42 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.539(11) . ?
C45 H45 1.0000 . ?
C45 C46 1.524(10) . ?
C45 C47 1.528(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.445(8) . ?
C49 C50 1.350(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.336(8) . ?
C54 C55 1.448(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.500(9) . ?
C57 H57 1.0000 . ?
C57 C58 1.395(12) . ?
C57 C59 1.508(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.471(7) . ?
C61 C62 1.387(8) . ?
C61 C66 1.396(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(8) . ?
C65 C66 1.398(7) . ?
C65 C67 1.463(8) . ?
C66 H66 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.546(11) . ?
C69 H69 1.0000 . ?
C69 C70 1.497(12) . ?
C69 C71 1.551(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.451(7) . ?
C73 C75 1.343(8) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
F11 B1 1.377(8) . ?
F12 B1 1.379(8) . ?
F13 B1 1.386(7) . ?
F14 B1 1.395(8) . ?
F21 B2 1.339(11) . ?
F22 B2 1.354(8) . ?
F23 B2 1.323(11) . ?
F24 B2 1.389(9) . ?
F31 B3 1.372(11) . ?
F32 B3 1.407(13) . ?
F33 B3 1.340(15) . ?
F34 B3 1.338(10) . ?
F41 B4 1.32(2) . ?
F42 B4 1.426(19) . ?
F43 B4 1.301(17) . ?
F44 B4 1.571(17) . ?
F45 B4 1.679(17) . ?
F46 B4 1.305(19) . ?
F47 B4 1.23(2) . ?
F48 B4 1.280(19) . ?
N101 C101 1.123(9) . ?
C101 C102 1.459(10) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N201 C201 1.126(9) . ?
C201 C202 1.469(11) . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
N301 C301 1.108(9) . ?
C301 C302 1.452(12) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
N401 C401 1.131(11) . ?
C401 C402 1.430(14) . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
N501 C501 1.134(15) . ?
C501 C502 1.504(17) . ?
C502 H50A 0.9800 . ?
C502 H50B 0.9800 . ?
C502 H50C 0.9800 . ?
N601 C601 1.122(12) . ?
C601 C602 1.393(15) . ?
C602 H60A 0.9800 . ?
C602 H60B 0.9800 . ?
C602 H60C 0.9800 . ?
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 0.500 0.000 173 44 ' '
2 0.159 1.000 0.341 620 135 ' '
3 0.125 0.729 0.777 9 0 ' '
4 0.875 0.271 0.223 9 0 ' '
