#------------------------------------------------------------------------------
#$Date: 2024-10-04 20:26:15 +0200 (Fri 04 de Oct de 2024) $
#$Revision: 295057 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717164.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_7717164
loop_
_publ_author_name
'Luo, Yu'
'Zhou, Ren-He'
'Shao, Zhen'
'Liu, Dan'
'Lu, Han-Han'
'Shang, Meng-Jia'
'Zhao, Liang'
'Liu, Tao'
'Meng, Yin-Shan'
_publ_section_title
;
 Effects of mono- or di-fluoro-substitution on spin crossover behavior in
 a pair of Schiff base-like FeII-coordination polymers.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14692
_journal_page_last               14700
_journal_paper_doi               10.1039/d4dt01103a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C36 H31 F3 Fe N4 O6, C36 H29.207 F3 Fe N4 O6, 0.25(C H4 O), 0.5[], 0.5[]'
_chemical_formula_sum            'C72.25 H61.21 F6 Fe2 N8 O12.25'
_chemical_formula_weight         1463.19
_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   mixed
_audit_creation_date             2024-07-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.356(15)
_cell_angle_beta                 93.002(12)
_cell_angle_gamma                107.035(17)
_cell_formula_units_Z            2
_cell_length_a                   12.217(5)
_cell_length_b                   13.650(8)
_cell_length_c                   23.294(9)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.20
_cell_volume                     3667(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83716
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         2.190
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.9327.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             1509
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
TITL 1                P -1         R = 0.09
CELL   12.2170   13.6500   23.2940     97.36     93.00    107.04
SPGR P-1
# Solvent Accessible Volume =       373
# Electrons Found in S.A.V. =        64
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.734 0.903 0.418 !       1.84 eA-3
Q102 0.818 1.008 0.408 !       1.72 eA-3
Q103 0.045 0.980 0.260 !       1.66 eA-3
C104 0.202 0.986 0.368 !       1.61 eA-3
Q105 0.354 0.984 0.440 !       1.59 eA-3
C106 0.194 0.909 0.366 !       1.58 eA-3
C107 0.890 0.781 0.238 !       1.56 eA-3
C108 0.251 0.101 0.378 !       1.52 eA-3
Q109 0.739 0.856 0.462 !       1.52 eA-3
Q110 0.941 0.749 0.061 !       1.46 eA-3
Q111 0.746 0.050 0.268 !       1.24 eA-3
Q112 0.559 0.065 0.479 !       1.22 eA-3
Q113 0.017 0.767 0.336 !       1.14 eA-3
C114 0.096 1.003 0.314 !       1.13 eA-3
C115 0.171 0.067 0.365 !       1.08 eA-3
Q116 0.961 0.879 0.270 !       1.06 eA-3
Q117 0.945 0.828 0.332 !       1.04 eA-3
Q118 0.990 0.719 0.102 !       1.04 eA-3
C119 0.286 0.891 0.413 !       1.04 eA-3
C120 0.174 0.093 0.344 !       1.04 eA-3
Q121 0.722 0.026 0.328 !       0.99 eA-3
C122 0.307 0.079 0.422 !       0.98 eA-3
Q123 0.639 0.952 0.316 !       0.94 eA-3
Q124 0.444 1.000 0.477 !       0.91 eA-3
C125 0.091 0.928 0.318 !       0.89 eA-3
Q126 0.906 0.691 0.336 !       0.89 eA-3
C127 0.147 0.960 0.343 !       0.89 eA-3
Q128 0.485 0.065 0.440 !       0.87 eA-3
C129 0.131 1.000 0.344 !       0.85 eA-3
Q130 1.007 0.765 0.425 !       0.84 eA-3
Q131 0.341 0.919 0.476 !       0.84 eA-3
Q132 0.564 0.302 0.331 !       0.81 eA-3
Q133 0.030 0.123 0.207 !       0.80 eA-3
C134 0.300 0.036 0.362 !       0.80 eA-3
Q135 0.260 0.436 0.382 !       0.79 eA-3
Q136 0.244 0.860 0.472 !       0.76 eA-3
Q137 0.714 0.560 0.353 !       0.72 eA-3
C138 0.028 0.871 0.260 !       0.69 eA-3
Q139 0.618 0.218 0.328 !       0.68 eA-3
Q140 0.948 0.668 0.153 !       0.67 eA-3
Q141 0.140 0.846 0.321 !       0.67 eA-3
C142 0.091 0.958 0.284 !       0.67 eA-3
Q143 0.894 0.030 0.445 !       0.66 eA-3
Q144 0.016 0.736 0.155 !       0.66 eA-3
Q145 0.081 0.965 0.369 !       0.62 eA-3
C146 0.213 0.107 0.429 !       0.61 eA-3
Q147 0.364 0.058 0.387 !       0.60 eA-3
Q148 0.650 0.126 0.468 !       0.60 eA-3
Q149 0.159 0.185 0.296 !       0.60 eA-3
Q150 0.109 0.941 0.243 !       0.60 eA-3
Q151 0.564 0.313 0.437 !       0.59 eA-3
Q152 0.167 0.473 0.319 !       0.59 eA-3
Q153 0.902 0.730 0.104 !       0.57 eA-3
Q154 0.044 0.105 0.363 !       0.56 eA-3
Q155 0.242 0.969 0.336 !       0.55 eA-3
Q156 0.310 0.125 0.359 !       0.55 eA-3
Q157 0.156 0.999 0.269 !       0.55 eA-3
Q158 0.516 0.234 0.447 !       0.53 eA-3
Q159 0.671 0.750 0.429 !       0.53 eA-3
Q160 0.606 0.577 0.097 !       0.52 eA-3
Q161 0.668 0.108 0.213 !       0.52 eA-3
Q162 0.937 0.755 0.180 !       0.52 eA-3
Q163 0.077 0.329 0.397 !       0.52 eA-3
Q164 0.292 0.060 0.313 !       0.52 eA-3
Q165 0.330 0.860 0.453 !       0.51 eA-3
Q166 0.128 0.964 0.403 !       0.51 eA-3
Q167 0.119 0.770 0.393 !       0.50 eA-3
Q168 0.982 0.015 0.046 !       0.50 eA-3
;
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13871
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0807P)²+9.0647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9006
_reflns_number_total             13871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01103a2.cif
_cod_data_source_block           2-120k
_cod_database_code               7717164
_shelx_shelxl_version_number     2018/3
_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   0.991
_shelx_estimated_absorpt_t_min   0.954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-C73
 1.4 with sigma of 0.02
 C79-C78
 1.54 with sigma of 0.02
 O7-C78
 1.45 with sigma of 0.02
 O7-C79
 2.45 with sigma of 0.04
3. Restrained planarity
 C46, C75, C76, C51, C74, C71, F11, F10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C78 \\sim C79: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C78 \\sim C79 \\sim O7 \\sim O14 \\sim C3: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
F10 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
H65 \\sim F8 \\sim C46 \\sim C75 \\sim C76 \\sim C51 \\sim C74 \\sim C71:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O15 \\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H63)=Sof(F5)=1-FVAR(1)
 Sof(H65)=Sof(F8)=FVAR(1)
 Sof(C75)=Sof(H75)=Sof(C76)=Sof(C74)=Sof(H74)=Sof(C71)=1-FVAR(2)
 Sof(C48)=Sof(C50)=Sof(H50)=Sof(C47)=Sof(C49)=FVAR(2)
 Sof(O7)=Sof(O14)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=1-FVAR(3)
 Sof(O8)=Sof(O15)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 FVAR(3)
 Fixed Sof: O13(0.25) H13(0.25) C73(0.25) H73A(0.25) H73B(0.25) H73C(0.25)
 F9(0.25) F7(0.25) F6(0.25) F11(0.125) F10(0.125)
6.a Riding coordinates:
 O13(H13), C79(H79A,H79B,H79C)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C39(H39A,H39B), C19(H19A,H19B), C1(H1A,H1B), C78(H78A,H78B)
6.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C27(H27), C56(H56), C55(H55), C57(H57), C53(H53), C58(H58),
 C59(H59), C54(H54), C70(H70), C7(H7), C42(H42), C66(H66), C65(H65), C34(H34),
 C29(H29), C32(H32), C44(H44), C72(H72), C9(H9), C60(H60), C69(H69), C43(H43),
 C63(H63), C12(H12), C14(H14), C41(H41), C75(H75), C74(H74), C50(H50), C77(H77)
6.d Fitted hexagon refined as free rotating group:
 C46(C75,C76,C51,C74,C71)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C4(H4A,H4B,
 H4C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C), C73(H73A,
 H73B,H73C), C2(H2A,H2B,H2C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe2 Fe 0.49977(5) 0.25325(5) 0.87233(3) 0.02434(18) Uani 1 1 d . . . . .
Fe1 Fe 0.22658(5) 0.48119(5) 0.38200(3) 0.02609(18) Uani 1 1 d . . . . .
O1 O 0.1418(3) 0.5210(2) 0.32115(13) 0.0299(7) Uani 1 1 d . . . . .
O2 O 0.2935(3) 0.4141(2) 0.32122(12) 0.0283(7) Uani 1 1 d . . . . .
O3 O 0.4265(3) 0.3086(2) 0.81391(12) 0.0267(7) Uani 1 1 d . . . . .
O4 O 0.5686(3) 0.1878(2) 0.81124(13) 0.0293(7) Uani 1 1 d . . . . .
F4 F 0.5133(3) 0.1623(3) 1.13486(13) 0.0635(10) Uani 1 1 d . . . . .
O9 O 0.2596(3) 0.5234(3) 0.93390(15) 0.0480(10) Uani 1 1 d . . . . .
N8 N 1.3609(3) 1.1278(3) 0.86307(15) 0.0268(8) Uani 1 1 d . . . . .
N6 N 0.5664(3) 0.1992(3) 0.93149(15) 0.0257(8) Uani 1 1 d . . . . .
N5 N 0.4397(3) 0.3206(3) 0.93412(15) 0.0238(8) Uani 1 1 d . . . . .
N7 N 0.6362(3) 0.3792(3) 0.87686(15) 0.0259(8) Uani 1 1 d . . . . .
O12 O 0.7654(3) 0.0193(3) 0.92430(16) 0.0493(10) Uani 1 1 d . . . . .
F2 F 0.3480(3) 0.4949(3) 0.65437(13) 0.0748(12) Uani 1 1 d . . . . .
N1 N 0.1641(3) 0.5488(3) 0.44273(15) 0.0279(9) Uani 1 1 d . . . . .
F3 F 0.3972(3) 0.3022(3) 1.13890(13) 0.0686(11) Uani 1 1 d . . . . .
O10 O 0.2762(4) 0.5443(3) 0.84127(14) 0.0490(10) Uani 1 1 d . . . . .
N3 N 0.0985(3) 0.3499(3) 0.37711(15) 0.0282(9) Uani 1 1 d . . . . .
F1 F 0.1931(4) 0.6020(3) 0.65412(13) 0.0778(12) Uani 1 1 d . . . . .
N4 N -0.6445(3) -0.3900(3) 0.38095(15) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.3078(3) 0.4427(3) 0.44272(15) 0.0279(9) Uani 1 1 d . . . . .
O8 O -0.0586(6) 0.7110(6) 0.4363(4) 0.0428(18) Uani 0.710(6) 1 d . . P A 3
C25 C 0.3746(4) 0.3771(3) 0.82109(19) 0.0286(10) Uani 1 1 d . . . . .
C64 C 0.8904(4) 0.7313(3) 0.8337(2) 0.0311(11) Uani 1 1 d . . . . .
H64 H 0.823959 0.709922 0.806613 0.037 Uiso 1 1 calc R U . . .
C27 C 0.3853(4) 0.3882(3) 0.92934(19) 0.0275(10) Uani 1 1 d . . . . .
H27 H 0.363814 0.418388 0.964307 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4601(4) 0.2889(3) 0.98837(19) 0.0284(10) Uani 1 1 d . . . . .
C24 C 0.3546(4) 0.4218(3) 0.87713(18) 0.0281(10) Uani 1 1 d . . . . .
C56 C -0.6139(4) -0.3606(4) 0.3297(2) 0.0348(11) Uani 1 1 d . . . . .
H56 H -0.655825 -0.402684 0.295248 0.042 Uiso 1 1 calc R U . . .
C55 C -0.5820(4) -0.3290(3) 0.4288(2) 0.0315(11) Uani 1 1 d . . . . .
H55 H -0.601261 -0.347602 0.465733 0.038 Uiso 1 1 calc R U . . .
C57 C 0.6964(4) 0.4356(3) 0.92691(18) 0.0265(10) Uani 1 1 d . . . . .
H57 H 0.677799 0.410911 0.962581 0.032 Uiso 1 1 calc R U . . .
C53 C -0.5251(4) -0.2728(4) 0.3239(2) 0.0337(11) Uani 1 1 d . . . . .
H53 H -0.508491 -0.255219 0.286443 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2050(4) 0.5379(4) 0.49906(19) 0.0304(11) Uani 1 1 d . . . . .
C58 C 0.6668(4) 0.4159(3) 0.82723(19) 0.0307(11) Uani 1 1 d . . . . .
H58 H 0.627725 0.376391 0.791553 0.037 Uiso 1 1 calc R U . . .
C59 C 0.7835(4) 0.5276(3) 0.92828(19) 0.0277(10) Uani 1 1 d . . . . .
H59 H 0.824274 0.563485 0.964361 0.033 Uiso 1 1 calc R U . . .
C62 C 0.9005(4) 0.6681(3) 0.87518(19) 0.0268(10) Uani 1 1 d . . . . .
O11 O 0.8188(5) 0.0351(5) 0.8354(2) 0.0898(18) Uani 1 1 d . . . . .
C54 C -0.4922(4) -0.2418(4) 0.4270(2) 0.0352(11) Uani 1 1 d . . . . .
H54 H -0.451140 -0.202136 0.462244 0.042 Uiso 1 1 calc R U . . .
C61 C 0.8121(4) 0.5683(3) 0.87674(19) 0.0267(10) Uani 1 1 d . . . . .
C33 C 0.5268(4) 0.2200(3) 0.98667(18) 0.0271(10) Uani 1 1 d . . . . .
C45 C -0.0850(4) 0.1634(3) 0.3691(2) 0.0302(10) Uani 1 1 d . . . . .
C13 C 0.2842(4) 0.4811(4) 0.49924(18) 0.0293(10) Uani 1 1 d . . . . .
C67 C 1.0739(4) 0.8563(3) 0.8685(2) 0.0301(10) Uani 1 1 d . . . . .
O5 O 0.5085(5) 0.2549(4) 0.43400(18) 0.0844(17) Uani 1 1 d . . . . .
C70 C 1.3738(4) 1.0326(3) 0.8628(2) 0.0310(11) Uani 1 1 d . . . . .
H70 H 1.448932 1.025871 0.862064 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0943(4) 0.6039(4) 0.4351(2) 0.0372(12) Uani 1 1 d . . . . .
H7 H 0.071206 0.635659 0.469168 0.045 Uiso 1 1 calc R U . . .
C42 C 0.0638(4) 0.3051(4) 0.4245(2) 0.0347(11) Uani 1 1 d . . . . .
H42 H 0.103085 0.338002 0.461417 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3639(4) 0.3633(4) 0.3264(2) 0.0342(11) Uani 1 1 d . . . . .
C66 C 0.9735(4) 0.8237(3) 0.8308(2) 0.0296(10) Uani 1 1 d . . . . .
H66 H 0.962193 0.865422 0.802753 0.035 Uiso 1 1 calc R U . . .
C65 C 1.0835(4) 0.7940(4) 0.9104(2) 0.0325(11) Uani 1 1 d . . . . .
H65 H 1.150504 0.815048 0.937122 0.039 Uiso 0.345(8) 1 calc R U P B 2
C68 C 1.1698(4) 0.9505(3) 0.86403(19) 0.0295(10) Uani 1 1 d . . . . .
C34 C 0.6402(4) 0.1461(3) 0.9252(2) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.668437 0.125211 0.958896 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4177(4) 0.3179(4) 1.0405(2) 0.0358(12) Uani 1 1 d . . . . .
H29 H 0.374435 0.365670 1.042390 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2935(4) 0.4990(4) 0.8875(2) 0.0349(11) Uani 1 1 d . . . . .
C5 C 0.0774(4) 0.5783(4) 0.3261(2) 0.0328(11) Uani 1 1 d . . . . .
C35 C 0.6809(4) 0.1176(4) 0.8709(2) 0.0347(11) Uani 1 1 d . . . . .
C32 C 0.5450(4) 0.1769(4) 1.0360(2) 0.0373(12) Uani 1 1 d . . . . .
H32 H 0.587396 0.128512 1.034953 0.045 Uiso 1 1 calc R U . . .
C44 C -0.0490(4) 0.2083(4) 0.3201(2) 0.0339(11) Uani 1 1 d . . . . .
H44 H -0.086397 0.175963 0.282734 0.041 Uiso 1 1 calc R U . . .
C72 C 1.1567(4) 1.0467(3) 0.8596(2) 0.0328(11) Uani 1 1 d . . . . .
H72 H 1.081815 1.054085 0.856368 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1735(5) 0.5785(4) 0.5520(2) 0.0426(13) Uani 1 1 d . . . . .
H9 H 0.119549 0.616441 0.552499 0.051 Uiso 1 1 calc R U . . .
C52 C -0.4605(4) -0.2105(4) 0.3738(2) 0.0336(11) Uani 1 1 d . . . . .
C60 C 0.7514(4) 0.5074(4) 0.8252(2) 0.0317(11) Uani 1 1 d . . . . .
H60 H 0.768725 0.529494 0.788734 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6445(4) 0.1411(4) 0.8170(2) 0.0351(11) Uani 1 1 d . . . . .
C69 C 1.2822(4) 0.9448(3) 0.8637(2) 0.0320(11) Uani 1 1 d . . . . .
H69 H 1.295842 0.879845 0.863977 0.038 Uiso 1 1 calc R U . . .
C43 C -0.0249(4) 0.2152(4) 0.4222(2) 0.0335(11) Uani 1 1 d . . . . .
H43 H -0.045470 0.187946 0.457049 0.040 Uiso 1 1 calc R U . . .
C63 C 0.9998(4) 0.7036(3) 0.9145(2) 0.0323(11) Uani 1 1 d . . . . .
H63 H 1.009024 0.664491 0.944358 0.039 Uiso 0.655(8) 1 calc R U P B 1
C12 C 0.3331(5) 0.4665(4) 0.5517(2) 0.0398(12) Uani 1 1 d . . . . .
H12 H 0.387430 0.428933 0.552226 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3731(4) 0.3830(4) 0.4351(2) 0.0366(12) Uani 1 1 d . . . . .
H14 H 0.405116 0.366198 0.469175 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0404(4) 0.2992(4) 0.3254(2) 0.0316(11) Uani 1 1 d . . . . .
H41 H 0.062471 0.327844 0.291175 0.038 Uiso 1 1 calc R U . . .
C46 C -0.1822(3) 0.0643(3) 0.3671(2) 0.0331(11) Uani 1 1 d G U . . .
C75 C -0.1852(7) 0.0100(6) 0.4139(3) 0.035(4) Uani 0.207(6) 1 d G U P C 2
H75 H -0.125651 0.034106 0.444887 0.042 Uiso 0.207(6) 1 calc R U P C 2
C76 C -0.2754(7) -0.0794(6) 0.4153(3) 0.035(4) Uani 0.207(6) 1 d G U P C 2
C51 C -0.3625(4) -0.1147(3) 0.3700(2) 0.0361(11) Uani 1 1 d G U . C .
C74 C -0.3595(7) -0.0604(7) 0.3232(3) 0.044(4) Uani 0.207(6) 1 d G U P C 2
H74 H -0.419014 -0.084446 0.292226 0.053 Uiso 0.207(6) 1 calc R U P C 2
C71 C -0.2693(7) 0.0291(6) 0.3218(3) 0.040(4) Uani 0.207(6) 1 d G U P C 2
C30 C 0.4394(5) 0.2769(5) 1.0883(2) 0.0466(14) Uani 1 1 d . . . . .
O6 O 0.4929(5) 0.2242(4) 0.33740(18) 0.0928(19) Uani 1 1 d . . . . .
C6 C 0.0495(5) 0.6207(4) 0.3805(2) 0.0410(13) Uani 1 1 d . . . . .
C31 C 0.5005(5) 0.2054(4) 1.0862(2) 0.0432(13) Uani 1 1 d . . . . .
C17 C 0.4056(5) 0.3290(5) 0.2697(2) 0.0472(14) Uani 1 1 d . . . . .
H17A H 0.370208 0.254182 0.258240 0.071 Uiso 1 1 calc R U . . .
H17B H 0.489427 0.344768 0.274545 0.071 Uiso 1 1 calc R U . . .
H17C H 0.384278 0.365737 0.239578 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4014(5) 0.3404(4) 0.3816(2) 0.0423(13) Uani 1 1 d . . . . .
C26 C 0.3367(5) 0.4071(4) 0.7653(2) 0.0446(13) Uani 1 1 d . . . . .
H26A H 0.254206 0.399196 0.763716 0.067 Uiso 1 1 calc R U . . .
H26B H 0.351829 0.362332 0.732265 0.067 Uiso 1 1 calc R U . . .
H26C H 0.379396 0.479508 0.763474 0.067 Uiso 1 1 calc R U . . .
C10 C 0.2219(5) 0.5621(5) 0.6024(2) 0.0521(15) Uani 1 1 d . . . . .
C37 C 0.6918(6) 0.1127(5) 0.7609(2) 0.0576(16) Uani 1 1 d . . . . .
H37A H 0.647155 0.126182 0.728302 0.086 Uiso 1 1 calc R U . . .
H37B H 0.686462 0.038975 0.755948 0.086 Uiso 1 1 calc R U . . .
H37C H 0.772428 0.154350 0.762089 0.086 Uiso 1 1 calc R U . . .
C38 C 0.7620(5) 0.0558(5) 0.8733(2) 0.0490(14) Uani 1 1 d . . . . .
C22 C 0.2078(6) 0.6145(5) 0.8490(2) 0.0549(16) Uani 1 1 d . . . . .
H22A H 0.242827 0.670458 0.882012 0.066 Uiso 1 1 calc R U . . .
H22B H 0.129041 0.576910 0.857192 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3006(5) 0.5079(5) 0.6029(2) 0.0501(15) Uani 1 1 d . . . . .
O7 O -0.0021(18) 0.7514(15) 0.3366(7) 0.080(3) Uani 0.290(6) 1 d D U P A 4
C4 C 0.0294(5) 0.5975(5) 0.2688(2) 0.0523(15) Uani 1 1 d . . . . .
H4A H 0.063924 0.670186 0.264169 0.078 Uiso 1 1 calc R U . . .
H4B H -0.054228 0.582410 0.268429 0.078 Uiso 1 1 calc R U . . .
H4C H 0.047236 0.552486 0.236811 0.078 Uiso 1 1 calc R U . . .
C39 C 0.8364(6) -0.0491(5) 0.9289(3) 0.0622(18) Uani 1 1 d . . . . .
H39A H 0.916422 -0.013618 0.921627 0.075 Uiso 1 1 calc R U . . .
H39B H 0.806171 -0.112463 0.899810 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4713(6) 0.2716(6) 0.3874(2) 0.0650(19) Uani 1 1 d . . . . .
C3 C -0.0269(7) 0.6852(6) 0.3832(3) 0.0716(15) Uani 1 1 d . U . . .
F8 F 1.0221(7) 0.6481(7) 0.9556(4) 0.047(3) Uani 0.345(8) 1 d . . P B 2
C19 C 0.5598(9) 0.1526(8) 0.3408(3) 0.108(3) Uani 1 1 d . . . . .
H19A H 0.518621 0.094151 0.360342 0.130 Uiso 1 1 calc R U . . .
H19B H 0.635304 0.188341 0.363064 0.130 Uiso 1 1 calc R U . . .
C21 C 0.2042(8) 0.6591(5) 0.7936(3) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.172647 0.602815 0.761113 0.118 Uiso 1 1 calc R U . . .
H21B H 0.282203 0.698928 0.787049 0.118 Uiso 1 1 calc R U . . .
H21C H 0.155367 0.704812 0.796570 0.118 Uiso 1 1 calc R U . . .
C40 C 0.8334(6) -0.0761(5) 0.9875(3) 0.0687(19) Uani 1 1 d . . . . .
H40A H 0.872572 -0.128831 0.990284 0.103 Uiso 1 1 calc R U . . .
H40B H 0.753354 -0.103519 0.995906 0.103 Uiso 1 1 calc R U . . .
H40C H 0.872442 -0.014211 1.015614 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5753(9) 0.1148(7) 0.2809(4) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.500194 0.086885 0.258164 0.158 Uiso 1 1 calc R U . . .
H20B H 0.612435 0.060195 0.280965 0.158 Uiso 1 1 calc R U . . .
H20C H 0.623700 0.172157 0.263527 0.158 Uiso 1 1 calc R U . . .
F5 F 1.1751(4) 0.8228(4) 0.9494(2) 0.0503(16) Uani 0.655(8) 1 d . . P B 1
O13 O 1.018(4) -0.332(3) 1.0993(19) 0.224(18) Uani 0.25 1 d D U P . .
H13 H 0.984606 -0.354048 1.127620 0.337 Uiso 0.25 1 d R U P . .
C73 C 0.964(3) -0.262(2) 1.0765(16) 0.102(11) Uani 0.25 1 d D U P . .
H73A H 0.884335 -0.300760 1.061774 0.153 Uiso 0.25 1 calc R U P . .
H73B H 1.005848 -0.233254 1.044850 0.153 Uiso 0.25 1 calc R U P . .
H73C H 0.964930 -0.206282 1.107489 0.153 Uiso 0.25 1 calc R U P . .
C48 C -0.2109(6) -0.0143(5) 0.3229(3) 0.0363(17) Uani 0.793(6) 1 d . . P C 1
C50 C -0.3018(6) -0.1035(5) 0.3242(3) 0.0401(18) Uani 0.793(6) 1 d . . P C 1
H50 H -0.320731 -0.157384 0.291799 0.048 Uiso 0.793(6) 1 calc R U P C 1
C47 C -0.2532(6) 0.0611(5) 0.4137(3) 0.0366(16) Uani 0.793(6) 1 d . . P C 1
C49 C -0.3443(5) -0.0273(5) 0.4155(3) 0.0363(16) Uani 0.793(6) 1 d . . P C 1
F9 F -0.1520(9) -0.0089(7) 0.2765(4) 0.037(3) Uani 0.25 1 d . . P C 1
F7 F -0.2402(10) 0.1380(9) 0.4559(5) 0.047(3) Uani 0.25 1 d . . P C 1
F6 F -0.4128(10) -0.0217(9) 0.4571(4) 0.043(3) Uani 0.25 1 d . . P C 1
F11 F -0.259(2) -0.136(2) 0.4568(11) 0.067(8) Uani 0.125 1 d . . P C 2
F10 F -0.259(2) 0.062(2) 0.2703(10) 0.063(7) Uani 0.125 1 d . U P C 2
C77 C 1.2520(4) 1.1325(4) 0.85990(19) 0.0310(11) Uani 1 1 d . . . . .
H77 H 1.240061 1.197665 0.857750 0.037 Uiso 1 1 calc R U . . .
O15 O -0.0857(7) 0.6970(6) 0.3403(3) 0.0699(15) Uani 0.710(6) 1 d . U P A 3
O14 O -0.020(2) 0.747(2) 0.4311(11) 0.072(5) Uani 0.290(6) 1 d . U P A 4
C1 C -0.1359(8) 0.7743(7) 0.4398(4) 0.061(3) Uani 0.710(6) 1 d . . P A 3
H1A H -0.173985 0.768046 0.476254 0.074 Uiso 0.710(6) 1 calc R U P A 3
H1B H -0.196166 0.749067 0.406735 0.074 Uiso 0.710(6) 1 calc R U P A 3
C2 C -0.0710(13) 0.8862(10) 0.4386(6) 0.114(5) Uani 0.710(6) 1 d . . P A 3
H2A H -0.033684 0.892363 0.402460 0.170 Uiso 0.710(6) 1 calc R U P A 3
H2B H -0.012540 0.911567 0.471917 0.170 Uiso 0.710(6) 1 calc R U P A 3
H2C H -0.124624 0.927405 0.440665 0.170 Uiso 0.710(6) 1 calc R U P A 3
C78 C -0.073(2) 0.818(2) 0.3405(11) 0.090(4) Uani 0.290(6) 1 d D U P A 4
H78A H -0.058584 0.859097 0.379889 0.108 Uiso 0.290(6) 1 calc R U P A 4
H78B H -0.155051 0.774740 0.335475 0.108 Uiso 0.290(6) 1 calc R U P A 4
C79 C -0.053(3) 0.893(2) 0.2945(13) 0.129(7) Uani 0.290(6) 1 d D U P A 4
H79A H -0.049945 0.855496 0.256268 0.193 Uiso 0.290(6) 1 d R U P A 4
H79B H 0.016715 0.951856 0.304668 0.193 Uiso 0.290(6) 1 d R U P A 4
H79C H -0.120455 0.918776 0.293438 0.193 Uiso 0.290(6) 1 d R U P A 4
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'
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
O3 Fe2 O4 89.04(13) . . ?
O3 Fe2 N8 89.46(14) . 1_445 ?
O3 Fe2 N7 87.67(14) . . ?
O4 Fe2 N8 90.94(14) . 1_445 ?
O4 Fe2 N7 87.46(14) . . ?
N6 Fe2 O3 177.61(14) . . ?
N6 Fe2 O4 93.08(15) . . ?
N6 Fe2 N8 89.39(15) . 1_445 ?
N6 Fe2 N5 85.31(15) . . ?
N6 Fe2 N7 93.53(15) . . ?
N5 Fe2 O3 92.62(14) . . ?
N5 Fe2 O4 177.17(15) . . ?
N5 Fe2 N8 91.37(15) . 1_445 ?
N5 Fe2 N7 90.31(15) . . ?
N7 Fe2 N8 176.73(14) . 1_445 ?
O1 Fe1 N3 88.93(14) . . ?
O1 Fe1 N4 88.84(14) . 1_665 ?
O2 Fe1 O1 87.39(13) . . ?
O2 Fe1 N3 88.75(14) . . ?
O2 Fe1 N4 87.80(14) . 1_665 ?
N1 Fe1 O1 93.46(15) . . ?
N1 Fe1 O2 178.70(15) . . ?
N1 Fe1 N3 92.25(15) . . ?
N1 Fe1 N4 91.24(16) . 1_665 ?
N3 Fe1 N4 175.97(15) . 1_665 ?
N2 Fe1 O1 178.92(15) . . ?
N2 Fe1 O2 93.65(15) . . ?
N2 Fe1 N1 85.50(17) . . ?
N2 Fe1 N3 90.81(16) . . ?
N2 Fe1 N4 91.48(15) . 1_665 ?
C5 O1 Fe1 128.5(3) . . ?
C16 O2 Fe1 128.3(3) . . ?
C25 O3 Fe2 128.6(3) . . ?
C36 O4 Fe2 127.7(3) . . ?
C70 N8 Fe2 120.0(3) . 1_665 ?
C77 N8 Fe2 123.4(3) . 1_665 ?
C77 N8 C70 116.5(4) . . ?
C33 N6 Fe2 112.8(3) . . ?
C34 N6 Fe2 126.7(3) . . ?
C34 N6 C33 120.5(4) . . ?
C27 N5 Fe2 125.7(3) . . ?
C27 N5 C28 121.6(4) . . ?
C28 N5 Fe2 112.6(3) . . ?
C57 N7 Fe2 124.9(3) . . ?
C58 N7 Fe2 118.3(3) . . ?
C58 N7 C57 116.6(4) . . ?
C38 O12 C39 116.0(4) . . ?
C8 N1 Fe1 113.0(3) . . ?
C7 N1 Fe1 125.1(3) . . ?
C7 N1 C8 121.9(4) . . ?
C23 O10 C22 116.2(4) . . ?
C42 N3 Fe1 122.8(3) . . ?
C41 N3 Fe1 121.4(3) . . ?
C41 N3 C42 115.8(4) . . ?
C56 N4 Fe1 119.4(3) . 1_445 ?
C56 N4 C55 116.0(4) . . ?
C55 N4 Fe1 124.6(3) . 1_445 ?
C13 N2 Fe1 112.8(3) . . ?
C14 N2 Fe1 124.9(3) . . ?
C14 N2 C13 122.2(4) . . ?
C3 O8 C1 116.9(7) . . ?
O3 C25 C24 123.2(4) . . ?
O3 C25 C26 113.7(4) . . ?
C24 C25 C26 123.0(4) . . ?
C62 C64 H64 118.9 . . ?
C66 C64 H64 118.9 . . ?
C66 C64 C62 122.3(4) . . ?
N5 C27 H27 116.6 . . ?
N5 C27 C24 126.7(4) . . ?
C24 C27 H27 116.6 . . ?
C33 C28 N5 114.4(4) . . ?
C29 C28 N5 125.7(4) . . ?
C29 C28 C33 119.9(4) . . ?
C25 C24 C23 125.2(4) . . ?
C27 C24 C25 122.2(4) . . ?
C27 C24 C23 112.4(4) . . ?
N4 C56 H56 117.9 . . ?
N4 C56 C53 124.3(4) . . ?
C53 C56 H56 117.9 . . ?
N4 C55 H55 118.2 . . ?
N4 C55 C54 123.6(4) . . ?
C54 C55 H55 118.2 . . ?
N7 C57 H57 118.6 . . ?
N7 C57 C59 122.9(4) . . ?
C59 C57 H57 118.6 . . ?
C56 C53 H53 120.4 . . ?
C56 C53 C52 119.1(4) . . ?
C52 C53 H53 120.4 . . ?
C13 C8 N1 114.4(4) . . ?
C9 C8 N1 125.8(5) . . ?
C9 C8 C13 119.8(4) . . ?
N7 C58 H58 118.1 . . ?
N7 C58 C60 123.8(4) . . ?
C60 C58 H58 118.1 . . ?
C57 C59 H59 119.7 . . ?
C57 C59 C61 120.5(4) . . ?
C61 C59 H59 119.7 . . ?
C64 C62 C61 121.5(4) . . ?
C64 C62 C63 116.7(4) . . ?
C63 C62 C61 121.8(4) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C52 120.6(4) . . ?
C52 C54 H54 119.7 . . ?
C59 C61 C62 123.5(4) . . ?
C59 C61 C60 115.8(4) . . ?
C60 C61 C62 120.7(4) . . ?
C28 C33 N6 113.9(4) . . ?
C32 C33 N6 126.3(4) . . ?
C32 C33 C28 119.8(4) . . ?
C44 C45 C46 123.9(4) . . ?
C43 C45 C44 116.1(4) . . ?
C43 C45 C46 120.0(4) . . ?
C8 C13 N2 114.4(4) . . ?
C12 C13 N2 125.3(4) . . ?
C12 C13 C8 120.3(4) . . ?
C66 C67 C65 117.0(4) . . ?
C66 C67 C68 122.7(4) . . ?
C65 C67 C68 120.2(4) . . ?
N8 C70 H70 118.6 . . ?
N8 C70 C69 122.8(4) . . ?
C69 C70 H70 118.6 . . ?
N1 C7 H7 116.9 . . ?
N1 C7 C6 126.2(5) . . ?
C6 C7 H7 116.9 . . ?
N3 C42 H42 118.1 . . ?
N3 C42 C43 123.8(4) . . ?
C43 C42 H42 118.1 . . ?
O2 C16 C17 113.9(4) . . ?
O2 C16 C15 123.1(4) . . ?
C15 C16 C17 123.0(5) . . ?
C64 C66 C67 120.7(4) . . ?
C64 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C67 C65 H65 118.8 . . ?
C63 C65 C67 122.5(4) . . ?
C63 C65 H65 118.8 . . ?
F5 C65 C67 120.1(4) . . ?
F5 C65 C63 117.4(4) . . ?
C72 C68 C67 124.5(4) . . ?
C72 C68 C69 115.8(4) . . ?
C69 C68 C67 119.7(4) . . ?
N6 C34 H34 117.8 . . ?
N6 C34 C35 124.3(4) . . ?
C35 C34 H34 117.8 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
O9 C23 O10 120.3(4) . . ?
O9 C23 C24 124.6(4) . . ?
O10 C23 C24 115.2(4) . . ?
O1 C5 C6 123.7(4) . . ?
O1 C5 C4 114.4(4) . . ?
C6 C5 C4 121.9(5) . . ?
C34 C35 C38 115.6(4) . . ?
C36 C35 C34 124.1(5) . . ?
C36 C35 C38 120.2(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 H32 120.6 . . ?
C45 C44 H44 119.7 . . ?
C41 C44 C45 120.5(4) . . ?
C41 C44 H44 119.7 . . ?
C68 C72 H72 119.7 . . ?
C68 C72 C77 120.6(5) . . ?
C77 C72 H72 119.7 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 H9 120.7 . . ?
C53 C52 C51 121.3(4) . . ?
C54 C52 C53 116.4(4) . . ?
C54 C52 C51 122.3(4) . . ?
C58 C60 C61 120.2(4) . . ?
C58 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
O4 C36 C35 123.4(4) . . ?
O4 C36 C37 113.9(4) . . ?
C35 C36 C37 122.7(5) . . ?
C70 C69 C68 120.8(4) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C45 C43 H43 119.8 . . ?
C42 C43 C45 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C62 C63 H63 119.6 . . ?
C65 C63 C62 120.8(4) . . ?
C65 C63 H63 119.6 . . ?
F8 C63 C62 122.6(5) . . ?
F8 C63 C65 116.5(5) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.8 . . ?
N2 C14 H14 116.5 . . ?
N2 C14 C15 126.9(5) . . ?
C15 C14 H14 116.5 . . ?
N3 C41 C44 123.3(4) . . ?
N3 C41 H41 118.3 . . ?
C44 C41 H41 118.3 . . ?
C75 C46 C45 117.7(3) . . ?
C75 C46 C71 120.0 . . ?
C71 C46 C45 122.3(3) . . ?
C48 C46 C45 124.8(4) . . ?
C48 C46 C47 119.1(4) . . ?
C47 C46 C45 115.8(4) . . ?
C46 C75 H75 120.0 . . ?
C46 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C51 C76 C75 120.0 . . ?
F11 C76 C75 114.8(11) . . ?
F11 C76 C51 124.1(11) . . ?
C76 C51 C52 118.5(3) . . ?
C76 C51 C74 120.0 . . ?
C74 C51 C52 121.5(3) . . ?
C50 C51 C52 123.1(5) . . ?
C50 C51 C49 119.3(4) . . ?
C49 C51 C52 117.3(4) . . ?
C51 C74 H74 120.0 . . ?
C71 C74 C51 120.0 . . ?
C71 C74 H74 120.0 . . ?
C74 C71 C46 120.0 . . ?
F10 C71 C46 122.7(10) . . ?
F10 C71 C74 115.5(10) . . ?
F3 C30 C29 120.0(5) . . ?
F3 C30 C31 118.7(4) . . ?
C29 C30 C31 121.3(4) . . ?
C18 O6 C19 117.6(5) . . ?
C7 C6 C3 116.1(5) . . ?
C5 C6 C7 122.9(5) . . ?
C5 C6 C3 121.0(5) . . ?
F4 C31 C32 120.6(5) . . ?
F4 C31 C30 118.4(4) . . ?
C32 C31 C30 121.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C15 C18 123.5(5) . . ?
C14 C15 C16 122.7(5) . . ?
C14 C15 C18 113.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C10 C11 118.8(5) . . ?
C9 C10 F1 119.2(5) . . ?
C9 C10 C11 121.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C38 C35 112.2(4) . . ?
O11 C38 O12 120.6(5) . . ?
O11 C38 C35 127.2(5) . . ?
O10 C22 H22A 110.3 . . ?
O10 C22 H22B 110.3 . . ?
O10 C22 C21 107.1(5) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
F2 C11 C12 119.1(5) . . ?
F2 C11 C10 119.8(5) . . ?
C10 C11 C12 121.1(5) . . ?
C78 O7 C3 108.4(15) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O12 C39 H39A 110.1 . . ?
O12 C39 H39B 110.1 . . ?
O12 C39 C40 107.8(5) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
O5 C18 O6 120.1(6) . . ?
O5 C18 C15 124.5(5) . . ?
O6 C18 C15 115.4(5) . . ?
O8 C3 C6 116.0(6) . . ?
C6 C3 O7 108.1(8) . . ?
O15 C3 O8 116.9(7) . . ?
O15 C3 C6 124.8(6) . . ?
O14 C3 C6 117.1(13) . . ?
O14 C3 O7 106.5(14) . . ?
O6 C19 H19A 110.4 . . ?
O6 C19 H19B 110.4 . . ?
O6 C19 C20 106.9(6) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C73 O13 H13 109.4 . . ?
O13 C73 H73A 109.5 . . ?
O13 C73 H73B 109.5 . . ?
O13 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C46 C48 C50 121.7(5) . . ?
F9 C48 C46 120.2(6) . . ?
F9 C48 C50 118.1(6) . . ?
C51 C50 C48 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C48 C50 H50 119.5 . . ?
C49 C47 C46 119.6(5) . . ?
F7 C47 C46 124.2(7) . . ?
F7 C47 C49 116.2(7) . . ?
C47 C49 C51 118.5(5) . . ?
F6 C49 C51 125.0(7) . . ?
F6 C49 C47 116.4(7) . . ?
N8 C77 C72 123.2(4) . . ?
N8 C77 H77 118.4 . . ?
C72 C77 H77 118.4 . . ?
O8 C1 H1A 109.5 . . ?
O8 C1 H1B 109.5 . . ?
O8 C1 C2 110.7(9) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C78 H78A 108.9 . . ?
O7 C78 H78B 108.9 . . ?
O7 C78 C79 113(2) . . ?
H78A C78 H78B 107.7 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C78 C79 H79A 110.0 . . ?
C78 C79 H79B 112.6 . . ?
C78 C79 H79C 105.7 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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
Fe2 O3 1.938(3) . ?
Fe2 O4 1.942(3) . ?
Fe2 N8 2.006(4) 1_445 ?
Fe2 N6 1.898(4) . ?
Fe2 N5 1.903(4) . ?
Fe2 N7 2.001(4) . ?
Fe1 O1 1.936(3) . ?
Fe1 O2 1.934(3) . ?
Fe1 N1 1.905(4) . ?
Fe1 N3 1.990(4) . ?
Fe1 N4 1.991(4) 1_665 ?
Fe1 N2 1.900(4) . ?
O1 C5 1.261(6) . ?
O2 C16 1.263(6) . ?
O3 C25 1.274(5) . ?
O4 C36 1.280(6) . ?
F4 C31 1.365(5) . ?
O9 C23 1.219(6) . ?
N8 C70 1.352(6) . ?
N8 C77 1.349(6) . ?
N6 C33 1.421(5) . ?
N6 C34 1.315(6) . ?
N5 C27 1.298(6) . ?
N5 C28 1.420(5) . ?
N7 C57 1.357(5) . ?
N7 C58 1.346(5) . ?
O12 C38 1.348(6) . ?
O12 C39 1.458(6) . ?
F2 C11 1.359(6) . ?
N1 C8 1.421(6) . ?
N1 C7 1.311(6) . ?
F3 C30 1.355(5) . ?
O10 C23 1.345(5) . ?
O10 C22 1.446(6) . ?
N3 C42 1.358(5) . ?
N3 C41 1.357(6) . ?
F1 C10 1.364(6) . ?
N4 C56 1.344(5) . ?
N4 C55 1.349(6) . ?
N2 C13 1.429(6) . ?
N2 C14 1.301(6) . ?
O8 C3 1.351(10) . ?
O8 C1 1.453(11) . ?
C25 C24 1.433(6) . ?
C25 C26 1.502(6) . ?
C64 H64 0.9500 . ?
C64 C62 1.399(6) . ?
C64 C66 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C24 1.424(6) . ?
C28 C33 1.412(6) . ?
C28 C29 1.402(6) . ?
C24 C23 1.463(7) . ?
C56 H56 0.9500 . ?
C56 C53 1.389(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.369(6) . ?
C57 H57 0.9500 . ?
C57 C59 1.383(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.399(6) . ?
C8 C13 1.407(7) . ?
C8 C9 1.405(6) . ?
C58 H58 0.9500 . ?
C58 C60 1.376(6) . ?
C59 H59 0.9500 . ?
C59 C61 1.405(6) . ?
C62 C61 1.476(6) . ?
C62 C63 1.404(7) . ?
O11 C38 1.206(6) . ?
C54 H54 0.9500 . ?
C54 C52 1.399(6) . ?
C61 C60 1.405(6) . ?
C33 C32 1.392(6) . ?
C45 C44 1.396(6) . ?
C45 C43 1.395(6) . ?
C45 C46 1.509(5) . ?
C13 C12 1.395(6) . ?
C67 C66 1.394(7) . ?
C67 C65 1.397(6) . ?
C67 C68 1.483(6) . ?
O5 C18 1.230(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.382(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.431(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(6) . ?
C16 C17 1.507(7) . ?
C16 C15 1.444(7) . ?
C66 H66 0.9500 . ?
C65 H65 0.9500 . ?
C65 C63 1.370(6) . ?
C65 F5 1.332(6) . ?
C68 C72 1.384(6) . ?
C68 C69 1.399(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.432(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(7) . ?
C5 C6 1.426(7) . ?
C5 C4 1.513(7) . ?
C35 C36 1.416(7) . ?
C35 C38 1.481(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(7) . ?
C44 H44 0.9500 . ?
C44 C41 1.379(6) . ?
C72 H72 0.9500 . ?
C72 C77 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(7) . ?
C52 C51 1.509(5) . ?
C60 H60 0.9500 . ?
C36 C37 1.507(7) . ?
C69 H69 0.9500 . ?
C43 H43 0.9500 . ?
C63 H63 0.9500 . ?
C63 F8 1.357(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(7) . ?
C41 H41 0.9500 . ?
C46 C75 1.3900 . ?
C46 C71 1.3900 . ?
C46 C48 1.339(7) . ?
C46 C47 1.422(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 C51 1.3900 . ?
C76 F11 1.35(3) . ?
C51 C74 1.3900 . ?
C51 C50 1.331(7) . ?
C51 C49 1.447(8) . ?
C74 H74 0.9500 . ?
C74 C71 1.3900 . ?
C71 F10 1.34(2) . ?
C30 C31 1.389(7) . ?
O6 C18 1.336(7) . ?
O6 C19 1.451(8) . ?
C6 C3 1.458(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 C18 1.455(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 C11 1.376(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.499(8) . ?
O7 C3 1.487(18) . ?
O7 C78 1.429(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.458(8) . ?
C3 O15 1.255(8) . ?
C3 O14 1.29(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.466(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O13 H13 0.8398 . ?
O13 C73 1.438(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C48 C50 1.391(8) . ?
C48 F9 1.328(11) . ?
C50 H50 0.9500 . ?
C47 C49 1.388(8) . ?
C47 F7 1.309(13) . ?
C49 F6 1.322(12) . ?
C77 H77 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(16) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.558(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9797 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 O3 C25 C24 -4.6(6) . . . . ?
Fe2 O3 C25 C26 175.2(3) . . . . ?
Fe2 O4 C36 C35 8.7(7) . . . . ?
Fe2 O4 C36 C37 -171.6(4) . . . . ?
Fe2 N8 C70 C69 172.0(3) 1_665 . . . ?
Fe2 N8 C77 C72 -173.0(3) 1_665 . . . ?
Fe2 N6 C33 C28 -8.9(5) . . . . ?
Fe2 N6 C33 C32 168.9(4) . . . . ?
Fe2 N6 C34 C35 -1.7(7) . . . . ?
Fe2 N5 C27 C24 3.4(6) . . . . ?
Fe2 N5 C28 C33 4.1(5) . . . . ?
Fe2 N5 C28 C29 -174.2(4) . . . . ?
Fe2 N7 C57 C59 -173.8(3) . . . . ?
Fe2 N7 C58 C60 173.2(4) . . . . ?
Fe1 O1 C5 C6 -4.0(7) . . . . ?
Fe1 O1 C5 C4 177.0(3) . . . . ?
Fe1 O2 C16 C17 -175.3(3) . . . . ?
Fe1 O2 C16 C15 4.5(7) . . . . ?
Fe1 N1 C8 C13 0.8(5) . . . . ?
Fe1 N1 C8 C9 -179.4(4) . . . . ?
Fe1 N1 C7 C6 2.1(7) . . . . ?
Fe1 N3 C42 C43 179.4(4) . . . . ?
Fe1 N3 C41 C44 -179.8(4) . . . . ?
Fe1 N4 C56 C53 -179.6(4) 1_445 . . . ?
Fe1 N4 C55 C54 178.7(4) 1_445 . . . ?
Fe1 N2 C13 C8 0.9(5) . . . . ?
Fe1 N2 C13 C12 -178.8(4) . . . . ?
Fe1 N2 C14 C15 3.8(7) . . . . ?
O1 C5 C6 C7 1.3(8) . . . . ?
O1 C5 C6 C3 -179.1(5) . . . . ?
O2 C16 C15 C14 -7.5(8) . . . . ?
O2 C16 C15 C18 172.3(5) . . . . ?
O3 C25 C24 C27 -3.9(7) . . . . ?
O3 C25 C24 C23 -178.7(4) . . . . ?
O4 Fe2 N6 C33 -173.4(3) . . . . ?
O4 Fe2 N6 C34 5.5(4) . . . . ?
N8 Fe2 N6 C33 -82.5(3) 1_445 . . . ?
N8 Fe2 N6 C34 96.4(4) 1_445 . . . ?
N8 C70 C69 C68 0.8(7) . . . . ?
N6 C33 C32 C31 -179.9(5) . . . . ?
N6 C34 C35 C36 -1.5(8) . . . . ?
N6 C34 C35 C38 -178.8(5) . . . . ?
N5 Fe2 N6 C33 8.9(3) . . . . ?
N5 Fe2 N6 C34 -172.2(4) . . . . ?
N5 C27 C24 C25 4.5(7) . . . . ?
N5 C27 C24 C23 179.9(4) . . . . ?
N5 C28 C33 N6 3.1(6) . . . . ?
N5 C28 C33 C32 -174.9(4) . . . . ?
N5 C28 C29 C30 176.5(5) . . . . ?
N7 Fe2 N6 C33 98.9(3) . . . . ?
N7 Fe2 N6 C34 -82.2(4) . . . . ?
N7 C57 C59 C61 1.4(7) . . . . ?
N7 C58 C60 C61 0.4(8) . . . . ?
N1 C8 C13 N2 -1.1(5) . . . . ?
N1 C8 C13 C12 178.6(4) . . . . ?
N1 C8 C9 C10 -179.2(5) . . . . ?
N1 C7 C6 C5 -0.4(9) . . . . ?
N1 C7 C6 C3 -180.0(6) . . . . ?
F3 C30 C31 F4 1.3(8) . . . . ?
F3 C30 C31 C32 179.9(5) . . . . ?
N3 C42 C43 C45 0.4(8) . . . . ?
F1 C10 C11 F2 0.0(9) . . . . ?
F1 C10 C11 C12 -179.7(5) . . . . ?
N4 C56 C53 C52 1.3(8) . . . . ?
N4 C55 C54 C52 0.3(8) . . . . ?
N2 C13 C12 C11 -179.5(5) . . . . ?
N2 C14 C15 C16 3.2(9) . . . . ?
N2 C14 C15 C18 -176.7(5) . . . . ?
C25 C24 C23 O9 166.7(5) . . . . ?
C25 C24 C23 O10 -13.6(7) . . . . ?
C64 C62 C61 C59 -147.0(5) . . . . ?
C64 C62 C61 C60 33.4(7) . . . . ?
C64 C62 C63 C65 -2.3(7) . . . . ?
C64 C62 C63 F8 -177.6(6) . . . . ?
C27 N5 C28 C33 -176.1(4) . . . . ?
C27 N5 C28 C29 5.7(7) . . . . ?
C27 C24 C23 O9 -8.5(7) . . . . ?
C27 C24 C23 O10 171.2(4) . . . . ?
C28 N5 C27 C24 -176.4(4) . . . . ?
C28 C33 C32 C31 -2.3(7) . . . . ?
C28 C29 C30 F3 -178.6(5) . . . . ?
C28 C29 C30 C31 -1.3(9) . . . . ?
C56 N4 C55 C54 0.0(7) . . . . ?
C56 C53 C52 C54 -0.8(7) . . . . ?
C56 C53 C52 C51 179.6(5) . . . . ?
C55 N4 C56 C53 -0.8(7) . . . . ?
C55 C54 C52 C53 0.1(8) . . . . ?
C55 C54 C52 C51 179.7(5) . . . . ?
C57 N7 C58 C60 -2.2(7) . . . . ?
C57 C59 C61 C62 177.3(4) . . . . ?
C57 C59 C61 C60 -3.1(7) . . . . ?
C53 C52 C51 C76 -155.1(7) . . . . ?
C53 C52 C51 C74 26.4(9) . . . . ?
C53 C52 C51 C50 -27.5(8) . . . . ?
C53 C52 C51 C49 145.0(5) . . . . ?
C8 N1 C7 C6 179.1(5) . . . . ?
C8 C13 C12 C11 0.8(7) . . . . ?
C8 C9 C10 F1 179.3(5) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C58 N7 C57 C59 1.3(7) . . . . ?
C59 C61 C60 C58 2.3(7) . . . . ?
C62 C64 C66 C67 2.0(7) . . . . ?
C62 C61 C60 C58 -178.1(4) . . . . ?
C54 C52 C51 C76 25.3(9) . . . . ?
C54 C52 C51 C74 -153.2(7) . . . . ?
C54 C52 C51 C50 153.0(6) . . . . ?
C54 C52 C51 C49 -34.6(7) . . . . ?
C61 C62 C63 C65 176.7(4) . . . . ?
C61 C62 C63 F8 1.4(8) . . . . ?
C33 N6 C34 C35 177.1(4) . . . . ?
C33 C28 C29 C30 -1.7(7) . . . . ?
C33 C32 C31 F4 177.9(5) . . . . ?
C33 C32 C31 C30 -0.7(8) . . . . ?
C45 C44 C41 N3 0.3(8) . . . . ?
C45 C46 C75 C76 177.4(4) . . . . ?
C45 C46 C71 C74 -177.3(4) . . . . ?
C45 C46 C71 F10 18.5(18) . . . . ?
C45 C46 C48 C50 179.9(6) . . . . ?
C45 C46 C48 F9 0.4(11) . . . . ?
C45 C46 C47 C49 -179.6(5) . . . . ?
C45 C46 C47 F7 1.5(11) . . . . ?
C13 N2 C14 C15 179.6(5) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C13 C12 C11 F2 -179.6(5) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C67 C65 C63 C62 1.5(7) . . . . ?
C67 C65 C63 F8 177.1(6) . . . . ?
C67 C68 C72 C77 175.3(4) . . . . ?
C67 C68 C69 C70 -176.3(4) . . . . ?
C70 N8 C77 C72 3.5(6) . . . . ?
C7 N1 C8 C13 -176.5(4) . . . . ?
C7 N1 C8 C9 3.2(7) . . . . ?
C7 C6 C3 O8 -8.1(10) . . . . ?
C7 C6 C3 O7 141.7(10) . . . . ?
C7 C6 C3 O15 -170.1(8) . . . . ?
C7 C6 C3 O14 21.4(16) . . . . ?
C42 N3 C41 C44 0.3(7) . . . . ?
C16 C15 C18 O5 176.5(7) . . . . ?
C16 C15 C18 O6 -4.4(10) . . . . ?
C66 C64 C62 C61 -178.4(4) . . . . ?
C66 C64 C62 C63 0.5(7) . . . . ?
C66 C67 C65 C63 1.0(7) . . . . ?
C66 C67 C65 F5 -177.2(5) . . . . ?
C66 C67 C68 C72 49.5(7) . . . . ?
C66 C67 C68 C69 -130.0(5) . . . . ?
C65 C67 C66 C64 -2.8(7) . . . . ?
C65 C67 C68 C72 -132.9(5) . . . . ?
C65 C67 C68 C69 47.6(6) . . . . ?
C68 C67 C66 C64 175.0(4) . . . . ?
C68 C67 C65 C63 -176.8(4) . . . . ?
C68 C67 C65 F5 5.0(7) . . . . ?
C68 C72 C77 N8 1.5(7) . . . . ?
C34 N6 C33 C28 172.2(4) . . . . ?
C34 N6 C33 C32 -10.1(7) . . . . ?
C34 C35 C36 O4 -2.2(8) . . . . ?
C34 C35 C36 C37 178.1(5) . . . . ?
C34 C35 C38 O12 12.7(7) . . . . ?
C34 C35 C38 O11 -169.2(7) . . . . ?
C29 C28 C33 N6 -178.6(4) . . . . ?
C29 C28 C33 C32 3.5(7) . . . . ?
C29 C30 C31 F4 -176.1(5) . . . . ?
C29 C30 C31 C32 2.6(9) . . . . ?
C23 O10 C22 C21 177.5(5) . . . . ?
C5 C6 C3 O8 172.3(6) . . . . ?
C5 C6 C3 O7 -38.0(12) . . . . ?
C5 C6 C3 O15 10.3(12) . . . . ?
C5 C6 C3 O14 -158.2(14) . . . . ?
C44 C45 C43 C42 0.3(7) . . . . ?
C44 C45 C46 C75 159.0(7) . . . . ?
C44 C45 C46 C71 -23.6(9) . . . . ?
C44 C45 C46 C48 31.4(8) . . . . ?
C44 C45 C46 C47 -142.3(5) . . . . ?
C72 C68 C69 C70 4.1(7) . . . . ?
C9 C8 C13 N2 179.1(4) . . . . ?
C9 C8 C13 C12 -1.2(7) . . . . ?
C9 C10 C11 F2 179.0(6) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
C52 C51 C74 C71 178.4(4) . . . . ?
C52 C51 C50 C48 -179.0(6) . . . . ?
C52 C51 C49 C47 178.6(5) . . . . ?
C52 C51 C49 F6 -6.4(11) . . . . ?
C36 C35 C38 O12 -164.7(5) . . . . ?
C36 C35 C38 O11 13.4(10) . . . . ?
C69 C68 C72 C77 -5.2(7) . . . . ?
C43 C45 C44 C41 -0.6(7) . . . . ?
C43 C45 C46 C75 -20.5(8) . . . . ?
C43 C45 C46 C71 156.8(7) . . . . ?
C43 C45 C46 C48 -148.1(6) . . . . ?
C43 C45 C46 C47 38.1(7) . . . . ?
C63 C62 C61 C59 34.0(7) . . . . ?
C63 C62 C61 C60 -145.5(5) . . . . ?
C14 N2 C13 C8 -175.3(4) . . . . ?
C14 N2 C13 C12 5.0(7) . . . . ?
C14 C15 C18 O5 -3.6(10) . . . . ?
C14 C15 C18 O6 175.5(6) . . . . ?
C41 N3 C42 C43 -0.7(7) . . . . ?
C46 C45 C44 C41 179.8(4) . . . . ?
C46 C45 C43 C42 179.8(5) . . . . ?
C46 C75 C76 C51 0.0 . . . . ?
C46 C75 C76 F11 168.5(16) . . . . ?
C46 C48 C50 C51 -1.1(11) . . . . ?
C46 C47 C49 C51 1.2(9) . . . . ?
C46 C47 C49 F6 -174.2(8) . . . . ?
C75 C46 C71 C74 0.0 . . . . ?
C75 C46 C71 F10 -164.2(18) . . . . ?
C75 C76 C51 C52 -178.5(4) . . . . ?
C75 C76 C51 C74 0.0 . . . . ?
C76 C51 C74 C71 0.0 . . . . ?
C51 C74 C71 C46 0.0 . . . . ?
C51 C74 C71 F10 165.3(17) . . . . ?
C71 C46 C75 C76 0.0 . . . . ?
C17 C16 C15 C14 172.2(5) . . . . ?
C17 C16 C15 C18 -8.0(9) . . . . ?
C26 C25 C24 C27 176.4(5) . . . . ?
C26 C25 C24 C23 1.6(7) . . . . ?
C38 O12 C39 C40 177.4(6) . . . . ?
C38 C35 C36 O4 175.0(5) . . . . ?
C38 C35 C36 C37 -4.8(8) . . . . ?
C22 O10 C23 O9 -5.3(7) . . . . ?
C22 O10 C23 C24 175.0(5) . . . . ?
C4 C5 C6 C7 -179.8(5) . . . . ?
C4 C5 C6 C3 -0.2(8) . . . . ?
C39 O12 C38 O11 -2.8(9) . . . . ?
C39 O12 C38 C35 175.4(5) . . . . ?
C18 O6 C19 C20 -177.7(8) . . . . ?
C3 O8 C1 C2 -78.8(11) . . . . ?
C3 O7 C78 C79 179(2) . . . . ?
C19 O6 C18 O5 0.7(12) . . . . ?
C19 O6 C18 C15 -178.4(7) . . . . ?
F5 C65 C63 C62 179.8(5) . . . . ?
C48 C46 C47 C49 6.2(9) . . . . ?
C48 C46 C47 F7 -172.6(9) . . . . ?
C50 C51 C49 C47 -8.6(9) . . . . ?
C50 C51 C49 F6 166.4(9) . . . . ?
C47 C46 C48 C50 -6.5(10) . . . . ?
C47 C46 C48 F9 174.0(8) . . . . ?
C49 C51 C50 C48 8.7(10) . . . . ?
F9 C48 C50 C51 178.5(8) . . . . ?
F7 C47 C49 C51 -179.9(8) . . . . ?
F7 C47 C49 F6 4.7(12) . . . . ?
F11 C76 C51 C52 14.2(18) . . . . ?
F11 C76 C51 C74 -167.4(18) . . . . ?
C77 N8 C70 C69 -4.7(6) . . . . ?
C1 O8 C3 C6 -179.3(7) . . . . ?
C1 O8 C3 O15 -15.8(12) . . . . ?
C78 O7 C3 C6 -177.7(17) . . . . ?
C78 O7 C3 O14 -51(2) . . . . ?
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 -0.163 0.039 0.654 188 32 ' '
2 0.163 0.961 0.346 187 32 ' '
