#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:47:28 +0300 (Sun, 05 May 2024) $
#$Revision: 291621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715499.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_7715499
loop_
_publ_author_name
'Tołoczko, Aleksandra'
'Kaźmierczak, Marcin'
'Książek, Maria'
'Weselski, Marek'
'Siczek, Miłosz'
'Kusz, Joachim'
'Bronisz, Robert'
_publ_section_title
;
 Expanding the dimensionality of bis(tetrazolyl)alkane-based Fe(II)
 coordination polymers by the application of dinitrile coligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7163
_journal_page_last               7174
_journal_paper_doi               10.1039/d4dt00462k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C64 H80 Fe4 N80, 4(C5 H6 N2), 8(B F4)'
_chemical_formula_sum            'C84 H104 B8 F32 Fe4 N88'
_chemical_formula_weight         3264.43
_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_method           SHELXL-2019/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0460(10)
_cell_angle_beta                 104.760(2)
_cell_angle_gamma                103.591(2)
_cell_formula_units_Z            2
_cell_length_a                   18.9389(4)
_cell_length_b                   19.4264(3)
_cell_length_c                   19.5685(3)
_cell_measurement_reflns_used    24498
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      34.3010
_cell_measurement_theta_min      1.8560
_cell_volume                     6752.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  40.00   0.50   15.00    --    0.06  36.00 -46.54   50
  2  ω     15.00  40.00   0.50   15.00    --    0.06  35.00  61.28   50
  3  ω    -48.00  19.00   0.50   15.00    --   -8.00 -14.00 106.32  134
  4  ω    -51.00 -26.00   0.50   15.00    --  -16.00 145.00-159.19   50
  5  ω    -50.00 -25.00   0.50   15.00    --  -16.00 143.00 -27.96   50
  6  ω    -36.00  -9.00   0.50   15.00    --  -20.00 116.00  46.95   54
  7  ω    -41.00 -15.00   0.50   15.00    --  -20.00 123.00 -86.90   52
  8  ω    -40.00 -14.00   0.50   15.00    --  -20.00 121.00 -49.86   52
  9  ω    -19.00   7.00   0.50   15.00    --  -32.00  32.00 -67.73   52
 10  ω    -17.00  10.00   0.50   15.00    --  -32.00  36.00 -30.38   54
 11  ω     -4.00  23.00   0.50   15.00    --   36.00 -33.00-131.34   54
 12  ω     -6.00  22.00   0.50   15.00    --   36.00 -34.00  27.86   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27531
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.768
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2173
_refine_ls_number_reflns         27531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0687
_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)+(0.0574P)²+29.0637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20692
_reflns_number_total             27531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00462k2.cif
_cod_data_source_block           3_1_99a2mo_1_80_00
_cod_depositor_comments
'Adding full bibliography for 7715495--7715502.cif.'
_cod_database_code               7715499
_shelx_shelxl_version_number     2019/3
_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_min   0.913
_shelx_estimated_absorpt_t_max   0.974
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 0.25371(3) 0.79624(3) 0.19343(3) 0.01347(13) Uani 1 1 d . . . . .
Fe2 Fe 0.25027(3) 0.81028(3) 0.69372(3) 0.01303(13) Uani 1 1 d . . . . .
Fe3 Fe 0.24391(3) 0.30472(3) 0.69046(3) 0.01373(13) Uani 1 1 d . . . . .
Fe4 Fe 0.24671(4) 0.29921(3) 1.19278(3) 0.01658(14) Uani 1 1 d . . . . .
C1 C 0.2669(3) 0.8855(2) 0.0658(3) 0.0230(10) Uani 1 1 d . . . . .
H1 H 0.311816 0.918716 0.090012 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2273(3) 0.8764(2) -0.1749(2) 0.0193(9) Uani 1 1 d . . . . .
H2 H 0.174521 0.870105 -0.193301 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2452(3) 0.9367(3) -0.0547(3) 0.0240(10) Uani 1 1 d . . . . .
H3A H 0.284979 0.978869 -0.031371 0.029 Uiso 1 1 calc R U . . .
H3B H 0.198837 0.952594 -0.075866 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2311(2) 0.8863(2) -0.0021(2) 0.0218(9) Uani 1 1 d . . . . .
N2 N 0.1704(2) 0.8294(2) -0.0165(2) 0.0297(10) Uani 1 1 d . . . . .
N3 N 0.1708(2) 0.7972(2) 0.0409(2) 0.0287(10) Uani 1 1 d . . . . .
N4 N 0.2312(2) 0.8323(2) 0.0939(2) 0.0189(8) Uani 1 1 d . . . . .
N5 N 0.2686(2) 0.9058(2) -0.1104(2) 0.0205(8) Uani 1 1 d . . . . .
N6 N 0.3409(2) 0.9049(2) -0.1038(2) 0.0304(10) Uani 1 1 d . . . . .
N7 N 0.3435(2) 0.8762(2) -0.1621(2) 0.0280(10) Uani 1 1 d . . . . .
N8 N 0.2729(2) 0.8581(2) -0.2077(2) 0.0182(8) Uani 1 1 d . . . . .
C4 C 0.2272(3) 0.6584(2) 0.1045(2) 0.0188(9) Uani 1 1 d . . . . .
H4 H 0.176165 0.656055 0.080757 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2648(3) 0.4452(2) 0.1192(2) 0.0192(9) Uani 1 1 d . . . . .
H5 H 0.318195 0.455590 0.132537 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2451(3) 0.5496(2) 0.0461(2) 0.0206(10) Uani 1 1 d . . . . .
H6A H 0.202850 0.553794 0.005794 0.025 Uiso 1 1 calc R U . . .
H6B H 0.288258 0.547085 0.027178 0.025 Uiso 1 1 calc R U . . .
N9 N 0.2663(2) 0.61258(19) 0.0950(2) 0.0183(8) Uani 1 1 d . . . . .
N10 N 0.3363(3) 0.6333(2) 0.1375(3) 0.0333(11) Uani 1 1 d . . . . .
N11 N 0.3393(3) 0.6910(2) 0.1730(2) 0.0316(10) Uani 1 1 d . . . . .
N12 N 0.2716(2) 0.7077(2) 0.1530(2) 0.0180(8) Uani 1 1 d . . . . .
N13 N 0.2230(2) 0.48478(19) 0.0803(2) 0.0181(8) Uani 1 1 d . . . . .
N14 N 0.1489(2) 0.4531(2) 0.0728(2) 0.0232(9) Uani 1 1 d . . . . .
N15 N 0.1474(2) 0.3958(2) 0.1060(2) 0.0230(9) Uani 1 1 d . . . . .
N16 N 0.2194(2) 0.38931(19) 0.1358(2) 0.0177(8) Uani 1 1 d . . . . .
C7 C 0.2795(3) 0.9399(2) 0.2730(2) 0.0196(10) Uani 1 1 d . . . . .
H7 H 0.332795 0.948432 0.288640 0.024 Uiso 1 1 calc R U . . .
C8 C 0.2315(3) 1.1513(2) 0.2662(3) 0.0226(10) Uani 1 1 d . . . . .
H8 H 0.178481 1.141325 0.259291 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2600(3) 1.0456(2) 0.3347(3) 0.0231(10) Uani 1 1 d . . . . .
H9A H 0.305272 1.044022 0.372786 0.028 Uiso 1 1 calc R U . . .
H9B H 0.218840 1.046676 0.357089 0.028 Uiso 1 1 calc R U . . .
N17 N 0.2384(2) 0.9819(2) 0.2878(2) 0.0219(9) Uani 1 1 d . . . . .
N18 N 0.1649(3) 0.9520(2) 0.2564(3) 0.0367(12) Uani 1 1 d . . . . .
N19 N 0.1626(2) 0.8934(2) 0.2234(3) 0.0329(11) Uani 1 1 d . . . . .
N20 N 0.2341(2) 0.8845(2) 0.2333(2) 0.0195(8) Uani 1 1 d . . . . .
N21 N 0.2758(2) 1.1106(2) 0.2978(2) 0.0198(8) Uani 1 1 d . . . . .
N22 N 0.3471(2) 1.1418(2) 0.2985(3) 0.0301(10) Uani 1 1 d . . . . .
N23 N 0.3453(2) 1.1999(2) 0.2671(3) 0.0300(10) Uani 1 1 d . . . . .
N24 N 0.2728(2) 1.2074(2) 0.2461(2) 0.0208(8) Uani 1 1 d . . . . .
C10 C 0.2314(3) 0.7186(3) 0.3255(3) 0.0260(11) Uani 1 1 d . . . . .
H10 H 0.179188 0.698124 0.306527 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2719(3) 0.7358(2) 0.5645(2) 0.0190(9) Uani 1 1 d . . . . .
H11 H 0.322058 0.733393 0.586376 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2505(3) 0.6689(3) 0.4466(3) 0.0258(11) Uani 1 1 d . . . . .
H12A H 0.292317 0.647777 0.470522 0.031 Uiso 1 1 calc R U . . .
H12B H 0.205988 0.629664 0.425863 0.031 Uiso 1 1 calc R U . . .
N25 N 0.2716(2) 0.7107(2) 0.3902(2) 0.0237(9) Uani 1 1 d . . . . .
N26 N 0.3428(3) 0.7462(3) 0.3964(3) 0.0501(15) Uani 1 1 d . . . . .
N27 N 0.3446(3) 0.7760(3) 0.3383(3) 0.0456(14) Uani 1 1 d . . . . .
N28 N 0.2756(2) 0.7590(2) 0.2923(2) 0.0202(8) Uani 1 1 d . . . . .
N29 N 0.2330(2) 0.7115(2) 0.4990(2) 0.0214(8) Uani 1 1 d . . . . .
N30 N 0.1637(2) 0.7242(3) 0.4869(2) 0.0301(10) Uani 1 1 d . . . . .
N31 N 0.1618(2) 0.7561(2) 0.5437(2) 0.0274(10) Uani 1 1 d . . . . .
N32 N 0.2285(2) 0.76402(19) 0.5941(2) 0.0168(8) Uani 1 1 d . . . . .
C13 C 0.0813(3) 0.7269(2) 0.1654(2) 0.0198(10) Uani 1 1 d . . . . .
C14 C -0.0012(3) 0.7014(3) 0.1463(3) 0.0256(11) Uani 1 1 d . . . . .
H14A H -0.024141 0.742437 0.137123 0.031 Uiso 1 1 calc R U . . .
H14B H -0.016911 0.677416 0.186500 0.031 Uiso 1 1 calc R U . . .
C15 C -0.0301(3) 0.6497(3) 0.0806(3) 0.0268(11) Uani 1 1 d . . . . .
H15A H -0.007401 0.670941 0.042793 0.032 Uiso 1 1 calc R U . . .
H15B H -0.085317 0.642559 0.063203 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0116(3) 0.5776(3) 0.0949(3) 0.0297(11) Uani 1 1 d . . . . .
H16A H -0.027666 0.547655 0.050107 0.036 Uiso 1 1 calc R U . . .
H16B H 0.043388 0.584346 0.113944 0.036 Uiso 1 1 calc R U . . .
C17 C -0.0506(3) 0.5418(3) 0.1462(3) 0.0328(12) Uani 1 1 d . . . . .
N33 N 0.1447(2) 0.7479(2) 0.1776(2) 0.0196(8) Uani 1 1 d . . . . .
N34 N -0.0813(3) 0.5178(3) 0.1872(3) 0.0492(15) Uani 1 1 d . . . . .
C18 C 0.4237(3) 0.8711(3) 0.2127(3) 0.0270(11) Uani 1 1 d . . . . .
C19 C 0.5023(3) 0.9045(3) 0.2153(3) 0.0399(14) Uani 1 1 d . . . . .
H19A H 0.533242 0.869765 0.229681 0.048 Uiso 1 1 calc R U . . .
H19B H 0.521339 0.944960 0.251315 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5101(4) 0.9312(3) 0.1425(4) 0.0529(19) Uani 1 1 d . . . . .
H20A H 0.481226 0.967761 0.129884 0.064 Uiso 1 1 calc R U . . .
H20B H 0.563706 0.954004 0.146624 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4827(4) 0.8728(4) 0.0826(3) 0.0470(17) Uani 1 1 d . . . . .
H21A H 0.429156 0.849420 0.078204 0.056 Uiso 1 1 calc R U . . .
H21B H 0.486343 0.894183 0.037365 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5282(4) 0.8191(3) 0.0965(3) 0.0385(14) Uani 1 1 d . . . . .
N35 N 0.3620(3) 0.8462(2) 0.2071(2) 0.0242(9) Uani 1 1 d . . . . .
N36 N 0.5631(3) 0.7783(3) 0.1096(3) 0.0461(13) Uani 1 1 d . . . . .
C23 C 0.2781(3) 0.6780(3) 0.7708(3) 0.0244(10) Uani 1 1 d . . . . .
H23 H 0.331107 0.690692 0.777545 0.029 Uiso 0.528(16) 1 calc R U P A 1
H23A H 0.331105 0.694800 0.788244 0.029 Uiso 0.472(16) 1 calc R U P A 2
C24 C 0.2308(3) 0.4411(2) 0.7639(2) 0.0209(10) Uani 1 1 d . . . . .
H24 H 0.179648 0.424277 0.764446 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2622(3) 0.5619(3) 0.8309(3) 0.0277(11) Uani 1 1 d . . . . .
H25A H 0.223219 0.539950 0.854931 0.033 Uiso 0.528(16) 1 calc R U P A 1
H25B H 0.309349 0.580682 0.868344 0.033 Uiso 0.528(16) 1 calc R U P A 1
H25C H 0.308765 0.584068 0.867767 0.033 Uiso 0.472(16) 1 calc R U P A 2
H25D H 0.221663 0.542924 0.854139 0.033 Uiso 0.472(16) 1 calc R U P A 2
N37 N 0.2408(8) 0.6199(7) 0.7971(8) 0.024(3) Uani 0.528(16) 1 d . . P A 1
N38 N 0.1706(5) 0.6279(5) 0.7885(7) 0.035(4) Uani 0.528(16) 1 d . . P A 1
N39 N 0.1671(5) 0.6843(5) 0.7558(8) 0.032(3) Uani 0.528(16) 1 d . . P A 1
N37A N 0.2398(9) 0.6162(8) 0.7784(8) 0.013(3) Uiso 0.472(16) 1 d . . P A 2
N38A N 0.1679(5) 0.6062(5) 0.7375(7) 0.027(3) Uani 0.472(16) 1 d . . P A 2
N39A N 0.1643(5) 0.6659(5) 0.7080(7) 0.029(3) Uani 0.472(16) 1 d . . P A 2
N40 N 0.2331(2) 0.7140(2) 0.7355(2) 0.0204(8) Uani 1 1 d . . . . .
N41 N 0.2748(2) 0.5049(2) 0.7894(2) 0.0240(9) Uani 1 1 d . . . . .
N42 N 0.3438(3) 0.5085(2) 0.7807(3) 0.0464(14) Uani 1 1 d . . . . .
N43 N 0.3402(3) 0.4489(2) 0.7483(3) 0.0438(13) Uani 1 1 d . . . . .
N44 N 0.2699(2) 0.4057(2) 0.7381(2) 0.0206(8) Uani 1 1 d . . . . .
C26 C 0.2249(3) 0.9363(2) 0.6069(2) 0.0178(9) Uani 1 1 d . . . . .
H26 H 0.174658 0.914318 0.581371 0.021 Uiso 1 1 calc R U . . .
C27 C 0.2624(3) 1.1700(3) 0.6209(3) 0.0226(10) Uani 1 1 d . . . . .
H27 H 0.315726 1.185031 0.631534 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2412(3) 1.0539(2) 0.5503(3) 0.0229(10) Uani 1 1 d . . . . .
H28A H 0.198238 1.030164 0.510532 0.027 Uiso 1 1 calc R U . . .
H28B H 0.283920 1.075481 0.530619 0.027 Uiso 1 1 calc R U . . .
N45 N 0.2624(2) 1.0014(2) 0.5994(2) 0.0209(8) Uani 1 1 d . . . . .
N46 N 0.3317(3) 1.0133(2) 0.6449(3) 0.0407(13) Uani 1 1 d . . . . .
N47 N 0.3343(2) 0.9566(2) 0.6780(3) 0.0359(12) Uani 1 1 d . . . . .
N48 N 0.2681(2) 0.90746(19) 0.6548(2) 0.0174(8) Uani 1 1 d . . . . .
N49 N 0.2200(2) 1.1097(2) 0.5855(2) 0.0203(8) Uani 1 1 d . . . . .
N50 N 0.1469(2) 1.1067(2) 0.5797(3) 0.0319(10) Uani 1 1 d . . . . .
N51 N 0.1465(3) 1.1647(2) 0.6127(3) 0.0306(10) Uani 1 1 d . . . . .
N52 N 0.2176(2) 1.2049(2) 0.6386(2) 0.0190(8) Uani 1 1 d . . . . .
C29 C 0.0780(3) 0.8009(2) 0.6635(2) 0.0213(10) Uani 1 1 d . . . . .
C30 C -0.0041(3) 0.7891(3) 0.6415(3) 0.0309(12) Uani 1 1 d . . . . .
H30A H -0.021555 0.805682 0.680750 0.037 Uiso 1 1 calc R U . . .
H30B H -0.027163 0.737614 0.631656 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0305(3) 0.8281(4) 0.5755(3) 0.0417(15) Uani 1 1 d . . . . .
H31A H -0.085453 0.809394 0.555928 0.050 Uiso 1 1 calc R U . . .
H31B H -0.005588 0.817905 0.539195 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0136(4) 0.9090(3) 0.5899(3) 0.0439(16) Uani 1 1 d . . . . .
H32A H 0.040508 0.927776 0.613807 0.053 Uiso 1 1 calc R U . . .
H32B H -0.025211 0.931940 0.544685 0.053 Uiso 1 1 calc R U . . .
C33 C -0.0590(4) 0.9246(4) 0.6346(4) 0.057(2) Uani 1 1 d . . . . .
N53 N 0.1417(2) 0.8081(2) 0.6773(2) 0.0202(8) Uani 1 1 d . . . . .
N54 N -0.1041(18) 0.9279(15) 0.660(2) 0.034(8) Uani 0.57(8) 1 d . . P B 3
N54A N -0.079(3) 0.9474(19) 0.689(2) 0.050(5) Uani 0.43(8) 1 d . . P B 4
C34 C 0.4192(3) 0.8134(3) 0.7255(3) 0.0266(11) Uani 1 1 d . . . . .
C35 C 0.5003(3) 0.8197(3) 0.7471(3) 0.0358(13) Uani 1 1 d . . . . .
H35A H 0.521344 0.831241 0.705948 0.043 Uiso 1 1 calc R U . . .
H35B H 0.509979 0.773781 0.763340 0.043 Uiso 1 1 calc R U . . .
C36 C 0.5390(4) 0.8768(3) 0.8060(3) 0.0421(14) Uani 1 1 d . . . . .
H36A H 0.520434 0.919973 0.793765 0.050 Uiso 1 1 calc R U . . .
H36B H 0.593818 0.889005 0.810338 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5250(3) 0.8532(3) 0.8778(3) 0.0295(12) Uani 1 1 d . . . . .
H37A H 0.470468 0.843228 0.874475 0.035 Uiso 1 1 calc R U . . .
H37B H 0.541773 0.809074 0.889494 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5657(3) 0.9083(3) 0.9335(3) 0.0417(14) Uani 1 1 d . . . . .
N55 N 0.3569(2) 0.8100(2) 0.7098(2) 0.0217(8) Uani 1 1 d . . . . .
N56 N 0.5984(4) 0.9528(4) 0.9758(4) 0.075(2) Uani 1 1 d . . . . .
C39 C 0.2244(3) 0.3707(2) 0.5476(2) 0.0187(9) Uani 1 1 d . . . . .
H39 H 0.171148 0.361316 0.538297 0.022 Uiso 1 1 calc R U . . .
C40 C 0.2608(3) 0.3900(2) 0.3323(3) 0.0218(10) Uani 1 1 d . . . . .
H40 H 0.308811 0.419084 0.332715 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2429(3) 0.4421(3) 0.4431(3) 0.0281(11) Uani 1 1 d . . . . .
H41A H 0.199013 0.460451 0.445494 0.034 Uiso 1 1 calc R U . . .
H41B H 0.284422 0.482986 0.440370 0.034 Uiso 1 1 calc R U . . .
N57 N 0.2663(2) 0.4054(2) 0.5069(2) 0.0227(9) Uani 1 1 d . . . . .
N58 N 0.3390(3) 0.4077(3) 0.5369(2) 0.0410(12) Uani 1 1 d . . . . .
N59 N 0.3411(3) 0.3752(3) 0.5944(2) 0.0370(11) Uani 1 1 d . . . . .
N60 N 0.2703(2) 0.3518(2) 0.6029(2) 0.0192(8) Uani 1 1 d . . . . .
N61 N 0.2231(2) 0.3945(2) 0.3803(2) 0.0209(8) Uani 1 1 d . . . . .
N62 N 0.1583(3) 0.3444(3) 0.3617(2) 0.0364(11) Uani 1 1 d . . . . .
N63 N 0.1569(3) 0.3115(3) 0.3041(2) 0.0369(12) Uani 1 1 d . . . . .
N64 N 0.2212(2) 0.3391(2) 0.2844(2) 0.0214(8) Uani 1 1 d . . . . .
C42 C 0.2579(3) 0.2270(2) 0.8284(3) 0.0213(10) Uani 1 1 d . . . . .
H42 H 0.306835 0.221250 0.830442 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2204(3) 0.2197(2) 1.0441(3) 0.0220(10) Uani 1 1 d . . . . .
H43 H 0.167144 0.206663 1.035724 0.026 Uiso 1 1 calc R U . . .
C44 C 0.2344(3) 0.1614(3) 0.9344(3) 0.0274(11) Uani 1 1 d . . . . .
H44A H 0.274001 0.137424 0.930243 0.033 Uiso 1 1 calc R U . . .
H44B H 0.188385 0.124237 0.933882 0.033 Uiso 1 1 calc R U . . .
N65 N 0.2188(2) 0.2041(2) 0.8741(2) 0.0233(9) Uani 1 1 d . . . . .
N66 N 0.1522(3) 0.2233(3) 0.8541(2) 0.0345(11) Uani 1 1 d . . . . .
N67 N 0.1523(3) 0.2563(3) 0.7973(2) 0.0330(11) Uani 1 1 d . . . . .
N68 N 0.2185(2) 0.25907(19) 0.7795(2) 0.0184(8) Uani 1 1 d . . . . .
N69 N 0.2590(2) 0.2039(2) 1.0011(2) 0.0232(9) Uani 1 1 d . . . . .
N70 N 0.3330(3) 0.2299(3) 1.0316(3) 0.0413(12) Uani 1 1 d . . . . .
N71 N 0.3380(3) 0.2617(3) 1.0906(3) 0.0408(12) Uani 1 1 d . . . . .
N72 N 0.2682(2) 0.2565(2) 1.1003(2) 0.0210(8) Uani 1 1 d . . . . .
C45 C 0.0705(3) 0.2854(2) 0.6321(2) 0.0224(10) Uani 1 1 d . . . . .
C46 C -0.0105(3) 0.2573(3) 0.6065(3) 0.0292(12) Uani 1 1 d . . . . .
H46A H -0.021972 0.232374 0.559360 0.035 Uiso 1 1 calc R U . . .
H46B H -0.035217 0.297290 0.600689 0.035 Uiso 1 1 calc R U . . .
C47 C -0.0437(3) 0.2057(3) 0.6562(3) 0.0332(12) Uani 1 1 d . . . . .
H47A H -0.025743 0.228225 0.704965 0.040 Uiso 1 1 calc R U . . .
H47B H -0.099204 0.197432 0.641748 0.040 Uiso 1 1 calc R U . . .
C48 C -0.0231(3) 0.1338(3) 0.6570(3) 0.0299(12) Uani 1 1 d . . . . .
H48A H 0.032273 0.141310 0.673707 0.036 Uiso 1 1 calc R U . . .
H48B H -0.045795 0.103791 0.690447 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0496(3) 0.0969(3) 0.5864(3) 0.0296(12) Uani 1 1 d . . . . .
N73 N 0.1342(2) 0.3054(2) 0.6526(2) 0.0229(9) Uani 1 1 d . . . . .
N74 N -0.0722(3) 0.0703(3) 0.5307(3) 0.0366(11) Uani 1 1 d . . . . .
C50 C 0.4147(3) 0.3052(2) 0.7389(3) 0.0234(10) Uani 1 1 d . . . . .
C51 C 0.4969(3) 0.3187(3) 0.7546(3) 0.0324(12) Uani 1 1 d . . . . .
H51A H 0.510406 0.274104 0.744855 0.039 Uiso 1 1 calc R U . . .
H51B H 0.518871 0.332927 0.805578 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5309(4) 0.3759(3) 0.7117(3) 0.0407(14) Uani 1 1 d . . . . .
H52A H 0.505502 0.415223 0.709366 0.049 Uiso 1 1 calc R U . . .
H52B H 0.584847 0.395037 0.735912 0.049 Uiso 1 1 calc R U . . .
C53 C 0.5240(4) 0.3491(3) 0.6387(3) 0.0414(14) Uani 1 1 d . . . . .
H53A H 0.542911 0.305544 0.640617 0.050 Uiso 1 1 calc R U . . .
H53B H 0.470241 0.336481 0.611971 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5664(4) 0.4021(4) 0.6018(4) 0.0507(17) Uani 1 1 d . . . . .
N75 N 0.3516(2) 0.2978(2) 0.7255(2) 0.0212(8) Uani 1 1 d . . . . .
N76 N 0.6009(4) 0.4445(4) 0.5748(3) 0.0664(19) Uani 1 1 d . . . . .
C55 C 0.0695(3) 0.2460(2) 1.1348(2) 0.0198(10) Uani 1 1 d . . . . .
C56 C -0.0092(3) 0.2487(4) 1.1085(3) 0.0417(15) Uani 1 1 d . . . . .
H56A H -0.039255 0.199726 1.092623 0.050 Uiso 0.657(14) 1 calc R U P C 5
H56B H -0.013338 0.276757 1.066085 0.050 Uiso 0.657(14) 1 calc R U P C 5
H56C H -0.044152 0.202630 1.111090 0.050 Uiso 0.343(14) 1 calc R U P C 6
H56D H -0.020474 0.263808 1.059410 0.050 Uiso 0.343(14) 1 calc R U P C 6
C57 C -0.0448(6) 0.2781(6) 1.1566(5) 0.025(2) Uani 0.657(14) 1 d . . P C 5
H57A H -0.028617 0.262063 1.204812 0.030 Uiso 0.657(14) 1 calc R U P C 5
H57B H -0.100256 0.261722 1.139688 0.030 Uiso 0.657(14) 1 calc R U P C 5
C58 C -0.0203(4) 0.3606(4) 1.1579(4) 0.023(2) Uani 0.657(14) 1 d . . P C 5
H58A H -0.035113 0.382504 1.196075 0.028 Uiso 0.657(14) 1 calc R U P C 5
H58B H 0.034921 0.376909 1.165795 0.028 Uiso 0.657(14) 1 calc R U P C 5
C57A C -0.0114(12) 0.3131(10) 1.1692(8) 0.020(4) Uani 0.343(14) 1 d . . P C 6
H57C H -0.007814 0.294042 1.216566 0.024 Uiso 0.343(14) 1 calc R U P C 6
H57D H 0.031242 0.354988 1.173068 0.024 Uiso 0.343(14) 1 calc R U P C 6
C58A C -0.0854(8) 0.3337(8) 1.1424(9) 0.027(4) Uani 0.343(14) 1 d . . P C 6
H58C H -0.097349 0.360910 1.178894 0.033 Uiso 0.343(14) 1 calc R U P C 6
H58D H -0.127858 0.292252 1.122740 0.033 Uiso 0.343(14) 1 calc R U P C 6
C59 C -0.0618(6) 0.3806(4) 1.0841(4) 0.069(3) Uani 1 1 d . . . . .
N77 N 0.1309(2) 0.2443(2) 1.1564(2) 0.0221(8) Uani 1 1 d . . . . .
N78 N -0.0815(3) 0.3994(2) 1.0295(3) 0.0337(11) Uani 1 1 d . . . . .
C60 C 0.4244(3) 0.3816(3) 1.2545(3) 0.0235(10) Uani 1 1 d . . . . .
C61 C 0.5023(3) 0.4136(3) 1.2929(3) 0.0409(14) Uani 1 1 d . . . . .
H61A H 0.521485 0.457113 1.270410 0.049 Uiso 1 1 calc R U . . .
H61B H 0.533778 0.380050 1.290392 0.049 Uiso 1 1 calc R U . . .
C62 C 0.5086(4) 0.4326(4) 1.3721(4) 0.056(2) Uani 1 1 d . . . . .
H62A H 0.562137 0.452801 1.396847 0.067 Uiso 1 1 calc R U . . .
H62B H 0.480882 0.469524 1.374360 0.067 Uiso 1 1 calc R U . . .
C63 C 0.4779(4) 0.3699(4) 1.4102(3) 0.0526(18) Uani 1 1 d . . . . .
H63A H 0.479427 0.385980 1.458714 0.063 Uiso 1 1 calc R U . . .
H63B H 0.424789 0.348399 1.384978 0.063 Uiso 1 1 calc R U . . .
C64 C 0.5222(4) 0.3165(4) 1.4141(4) 0.0519(18) Uani 1 1 d . . . . .
N79 N 0.3619(2) 0.3587(2) 1.2310(2) 0.0233(9) Uani 1 1 d . . . . .
N80 N 0.5569(3) 0.2771(3) 1.4151(3) 0.0562(16) Uani 1 1 d . . . . .
C65 C 0.5347(3) 0.8441(4) 0.4026(4) 0.0428(15) Uani 1 1 d . . . . .
C66 C 0.4889(5) 0.8548(5) 0.4524(5) 0.021(2) Uani 0.605(19) 1 d . . P D 7
H66A H 0.465230 0.808067 0.466807 0.025 Uiso 0.605(19) 1 calc R U P D 7
H66B H 0.448147 0.876746 0.427277 0.025 Uiso 0.605(19) 1 calc R U P D 7
C67 C 0.5356(4) 0.9014(4) 0.5179(4) 0.018(2) Uani 0.605(19) 1 d . . P D 7
H67A H 0.562170 0.947407 0.504270 0.022 Uiso 0.605(19) 1 calc R U P D 7
H67B H 0.573645 0.878048 0.546016 0.022 Uiso 0.605(19) 1 calc R U P D 7
C68 C 0.4833(8) 0.9134(7) 0.5613(8) 0.031(3) Uani 0.605(19) 1 d . . P D 7
H68A H 0.444553 0.934636 0.531144 0.037 Uiso 0.605(19) 1 calc R U P D 7
H68B H 0.457162 0.866559 0.573609 0.037 Uiso 0.605(19) 1 calc R U P D 7
C66A C 0.5153(15) 0.8905(16) 0.4549(14) 0.066(7) Uani 0.395(19) 1 d . . P D 8
H66C H 0.553543 0.936185 0.467249 0.079 Uiso 0.395(19) 1 calc R U P D 8
H66D H 0.465355 0.900231 0.434556 0.079 Uiso 0.395(19) 1 calc R U P D 8
C67A C 0.5147(12) 0.8502(13) 0.5155(11) 0.066(7) Uani 0.395(19) 1 d . . P D 8
H67C H 0.567012 0.851961 0.542595 0.079 Uiso 0.395(19) 1 calc R U P D 8
H67D H 0.488625 0.799982 0.500471 0.079 Uiso 0.395(19) 1 calc R U P D 8
C68A C 0.4723(15) 0.8819(16) 0.5644(11) 0.048(6) Uani 0.395(19) 1 d . . P D 8
H68C H 0.453947 0.843136 0.593053 0.058 Uiso 0.395(19) 1 calc R U P D 8
H68D H 0.427087 0.892650 0.532284 0.058 Uiso 0.395(19) 1 calc R U P D 8
C69 C 0.5156(3) 0.9548(4) 0.6211(4) 0.0436(16) Uani 1 1 d . . . . .
N81 N 0.5607(3) 0.8274(3) 0.3611(3) 0.0429(12) Uani 1 1 d . . . . .
N82 N 0.5427(3) 0.9932(3) 0.6707(4) 0.0591(17) Uani 1 1 d . . . . .
C70 C 0.9528(4) 0.4303(3) 0.6723(3) 0.0427(15) Uani 1 1 d . . . . .
C71 C 0.9735(6) 0.5034(3) 0.6500(4) 0.071(3) Uani 1 1 d . . . . .
H71A H 0.932042 0.507950 0.608944 0.085 Uiso 0.534(12) 1 calc R U P E 9
H71B H 0.972458 0.535527 0.688908 0.085 Uiso 0.534(12) 1 calc R U P E 9
H71C H 1.007818 0.535733 0.690134 0.085 Uiso 0.466(12) 1 calc R U P E 10
H71D H 0.928100 0.521698 0.631452 0.085 Uiso 0.466(12) 1 calc R U P E 10
C72 C 1.0330(7) 0.5285(5) 0.6334(6) 0.034(3) Uani 0.534(12) 1 d . . P E 9
H72A H 1.032906 0.500641 0.590982 0.040 Uiso 0.534(12) 1 calc R U P E 9
H72B H 1.075477 0.521859 0.672405 0.040 Uiso 0.534(12) 1 calc R U P E 9
C73 C 1.0478(7) 0.6071(6) 0.6179(6) 0.043(3) Uani 0.534(12) 1 d . . P E 9
H73A H 1.100443 0.624246 0.615179 0.051 Uiso 0.534(12) 1 calc R U P E 9
H73B H 1.040808 0.634998 0.656934 0.051 Uiso 0.534(12) 1 calc R U P E 9
C72A C 1.0159(7) 0.4963(7) 0.5872(7) 0.033(3) Uani 0.466(12) 1 d . . P E 10
H72C H 1.056571 0.471786 0.605365 0.039 Uiso 0.466(12) 1 calc R U P E 10
H72D H 0.979164 0.466652 0.546466 0.039 Uiso 0.466(12) 1 calc R U P E 10
C73A C 1.0499(6) 0.5687(6) 0.5613(6) 0.031(3) Uani 0.466(12) 1 d . . P E 10
H73C H 1.063641 0.560693 0.516911 0.037 Uiso 0.466(12) 1 calc R U P E 10
H73D H 1.096549 0.592676 0.597226 0.037 Uiso 0.466(12) 1 calc R U P E 10
C74 C 0.9940(3) 0.6183(3) 0.5478(4) 0.0469(17) Uani 1 1 d . . . . .
N83 N 0.9392(3) 0.3730(3) 0.6883(3) 0.0403(12) Uani 1 1 d . . . . .
N84 N 0.9526(3) 0.6412(3) 0.5140(3) 0.0427(13) Uani 1 1 d . . . . .
C75 C 0.4833(3) 0.5422(3) 0.1170(3) 0.0278(11) Uani 1 1 d . . . . .
C76 C 0.5243(3) 0.5895(3) 0.0754(3) 0.0349(13) Uani 1 1 d . . . . .
H76A H 0.566087 0.570189 0.068530 0.042 Uiso 1 1 calc R U . . .
H76B H 0.546463 0.636295 0.101883 0.042 Uiso 1 1 calc R U . . .
C77 C 0.4742(3) 0.5996(3) 0.0024(3) 0.0346(13) Uani 1 1 d . . . . .
H77A H 0.448844 0.552911 -0.023390 0.041 Uiso 1 1 calc R U . . .
H77B H 0.435060 0.623316 0.008471 0.041 Uiso 1 1 calc R U . . .
C78 C 0.5234(3) 0.6448(3) -0.0393(3) 0.0366(13) Uani 1 1 d . . . . .
H78A H 0.548742 0.690969 -0.012476 0.044 Uiso 1 1 calc R U . . .
H78B H 0.562876 0.620883 -0.043840 0.044 Uiso 1 1 calc R U . . .
C79 C 0.4817(3) 0.6578(3) -0.1103(3) 0.0318(12) Uani 1 1 d . . . . .
N85 N 0.4500(3) 0.5051(3) 0.1497(3) 0.0382(12) Uani 1 1 d . . . . .
N86 N 0.4510(3) 0.6691(2) -0.1654(3) 0.0371(11) Uani 1 1 d . . . . .
C80 C -0.0020(8) -0.1240(9) 1.0420(8) 0.018(3) Uani 0.509(11) 1 d . . P F 11
C81 C 0.0455(7) -0.0549(6) 1.0620(7) 0.045(4) Uani 0.509(11) 1 d . . P F 11
H81A H 0.069033 -0.038966 1.023140 0.054 Uiso 0.509(11) 1 calc R U P F 11
H81B H 0.086432 -0.057831 1.104156 0.054 Uiso 0.509(11) 1 calc R U P F 11
C82 C 0.0069(9) 0.0017(9) 1.0789(9) 0.060(4) Uani 0.509(11) 1 d . . P F 11
H82A H 0.041151 0.049414 1.081958 0.072 Uiso 0.509(11) 1 calc R U P F 11
H82B H -0.039173 0.000209 1.040568 0.072 Uiso 0.509(11) 1 calc R U P F 11
C83 C -0.0130(11) -0.0111(9) 1.1467(9) 0.042(5) Uani 0.509(11) 1 d . . P F 11
H83A H 0.031629 -0.017742 1.183030 0.050 Uiso 0.509(11) 1 calc R U P F 11
H83B H -0.053082 -0.055421 1.140987 0.050 Uiso 0.509(11) 1 calc R U P F 11
C84 C -0.0402(9) 0.0501(10) 1.1725(11) 0.057(5) Uani 0.509(11) 1 d . . P F 11
N87 N -0.0349(18) -0.1780(15) 1.0190(18) 0.029(4) Uani 0.509(11) 1 d . . P F 11
N88 N -0.0625(12) 0.0970(9) 1.1854(12) 0.049(5) Uani 0.509(11) 1 d . . P F 11
C80A C -0.0190(11) -0.1353(11) 1.0613(11) 0.032(4) Uani 0.491(11) 1 d . . P F 12
C81A C 0.0009(7) -0.0947(6) 1.1278(7) 0.039(3) Uani 0.491(11) 1 d . . P F 12
H81C H 0.055874 -0.085366 1.148886 0.047 Uiso 0.491(11) 1 calc R U P F 12
H81D H -0.024732 -0.122165 1.160956 0.047 Uiso 0.491(11) 1 calc R U P F 12
C82A C -0.0222(8) -0.0236(8) 1.1174(7) 0.019(3) Uani 0.491(11) 1 d . . P F 12
H82C H -0.076897 -0.031720 1.095418 0.023 Uiso 0.491(11) 1 calc R U P F 12
H82D H 0.005467 0.006129 1.086964 0.023 Uiso 0.491(11) 1 calc R U P F 12
C83A C -0.0008(7) 0.0123(7) 1.1932(8) 0.037(3) Uani 0.491(11) 1 d . . P F 12
H83C H -0.025752 -0.020114 1.223646 0.044 Uiso 0.491(11) 1 calc R U P F 12
H83D H 0.054263 0.021253 1.213440 0.044 Uiso 0.491(11) 1 calc R U P F 12
C84A C -0.0242(9) 0.0822(9) 1.1930(8) 0.033(4) Uiso 0.491(11) 1 d . . P F 12
N87A N -0.042(3) -0.168(2) 1.010(3) 0.080(14) Uani 0.491(11) 1 d . . P F 12
N88A N -0.0494(11) 0.1276(8) 1.1962(10) 0.031(3) Uani 0.491(11) 1 d . . P F 12
B1 B 0.3172(4) 0.7291(3) -0.0424(3) 0.0292(13) Uani 1 1 d . . . . .
F1 F 0.3006(2) 0.65533(16) -0.04020(18) 0.0452(9) Uani 1 1 d . . . . .
F2 F 0.2640(2) 0.74809(18) -0.09640(19) 0.0489(9) Uani 1 1 d . . . . .
F3 F 0.3883(2) 0.7502(2) -0.0559(2) 0.0609(12) Uani 1 1 d . . . . .
F4 F 0.3203(2) 0.75962(17) 0.02173(17) 0.0399(8) Uani 1 1 d . . . . .
B2 B 0.1948(4) 0.5328(3) 0.2617(3) 0.0326(14) Uani 1 1 d . . . . .
F5 F 0.1406(2) 0.47011(17) 0.24821(19) 0.0468(9) Uani 1 1 d . . . . .
F6 F 0.1698(2) 0.58515(18) 0.22102(18) 0.0480(9) Uani 1 1 d . . . . .
F7 F 0.2604(2) 0.5223(2) 0.2467(2) 0.0520(10) Uani 1 1 d . . . . .
F8 F 0.21220(19) 0.55402(15) 0.33406(15) 0.0330(7) Uani 1 1 d . . . . .
B3 B 0.2819(3) 0.9055(3) 0.4463(3) 0.0247(12) Uani 1 1 d . . . . .
F9 F 0.29784(19) 0.87633(16) 0.51077(16) 0.0353(7) Uani 1 1 d . . . . .
F10 F 0.2365(2) 0.85105(19) 0.3934(2) 0.0312(11) Uani 0.797(7) 1 d . . P G 13
F11 F 0.3451(2) 0.9372(2) 0.4256(2) 0.0291(11) Uani 0.797(7) 1 d . . P G 13
F12 F 0.2391(3) 0.9549(3) 0.4484(3) 0.0377(13) Uani 0.797(7) 1 d . . P G 13
F10A F 0.3134(10) 0.8771(8) 0.4053(8) 0.035(5) Uani 0.203(7) 1 d . . P G 14
F11A F 0.3334(9) 0.9799(7) 0.4668(8) 0.037(5) Uani 0.203(7) 1 d . . P G 14
F12A F 0.2184(13) 0.9199(14) 0.4233(17) 0.063(7) Uani 0.203(7) 1 d . . P G 14
B4 B 0.3008(6) 1.2254(4) 0.4563(4) 0.060(3) Uani 1 1 d . . . . .
F13 F 0.3067(2) 1.26023(19) 0.39825(19) 0.0501(9) Uani 1 1 d . . . . .
F14 F 0.2973(3) 1.15576(19) 0.4468(2) 0.0679(13) Uani 1 1 d . . . . .
F15 F 0.2443(4) 1.2391(2) 0.4827(3) 0.0888(17) Uani 1 1 d . . . . .
F16 F 0.3685(6) 1.2512(4) 0.5095(4) 0.175(4) Uani 1 1 d . . . . .
F17 F 0.2021(3) 0.48987(19) 0.6171(2) 0.0598(12) Uani 1 1 d . . . . .
B5 B 0.2186(8) 0.5483(10) 0.5839(10) 0.030(3) Uani 0.655(10) 1 d . . P H 15
F18 F 0.1667(6) 0.5479(5) 0.5178(5) 0.067(3) Uani 0.655(10) 1 d . . P H 15
F19 F 0.2225(6) 0.6052(4) 0.6260(4) 0.056(2) Uani 0.655(10) 1 d . . P H 15
F20 F 0.2859(6) 0.5565(5) 0.5642(5) 0.059(2) Uani 0.655(10) 1 d . . P H 15
B5A B 0.2470(18) 0.550(2) 0.592(2) 0.030(3) Uani 0.345(10) 1 d . . P H 16
F18A F 0.2039(12) 0.5579(11) 0.5285(11) 0.067(3) Uani 0.345(10) 1 d . . P H 16
F19A F 0.2669(11) 0.6145(8) 0.6326(9) 0.056(2) Uani 0.345(10) 1 d . . P H 16
F20A F 0.3097(12) 0.5358(10) 0.5817(10) 0.059(2) Uani 0.345(10) 1 d . . P H 16
B6 B 0.2727(3) 0.4056(3) 0.9489(3) 0.0236(11) Uani 1 1 d . . . . .
F21 F 0.29401(17) 0.37411(16) 0.89552(16) 0.0321(7) Uani 1 1 d . . . . .
F22 F 0.2202(2) 0.4427(2) 0.92066(19) 0.0483(9) Uani 1 1 d . . . . .
F23 F 0.3346(2) 0.4501(3) 0.9929(3) 0.0758(15) Uani 1 1 d . . . . .
F24 F 0.2400(3) 0.3536(2) 0.9862(2) 0.0670(13) Uani 1 1 d . . . . .
B7 B 0.1908(4) 0.0495(3) 0.7662(3) 0.0358(15) Uani 1 1 d . . . . .
F25 F 0.1666(3) -0.01359(18) 0.72294(19) 0.0550(11) Uani 1 1 d . . . . .
F26 F 0.1361(2) 0.0866(2) 0.7548(2) 0.0576(11) Uani 1 1 d . . . . .
F27 F 0.2538(2) 0.0908(2) 0.7495(2) 0.0576(11) Uani 1 1 d . . . . .
F28 F 0.2075(3) 0.03330(19) 0.83584(18) 0.0619(12) Uani 1 1 d . . . . .
B8 B 0.2299(11) 0.0562(8) 1.0943(7) 0.032(3) Uani 0.531(9) 1 d . . P I 17
F29 F 0.2949(4) 0.1079(4) 1.1055(5) 0.071(3) Uani 0.531(9) 1 d . . P I 17
F32 F 0.2426(7) -0.0028(5) 1.1281(6) 0.056(3) Uani 0.531(9) 1 d . . P I 17
B8A B 0.1890(11) 0.0317(8) 1.0909(8) 0.028(3) Uani 0.469(9) 1 d . . P I 18
F29A F 0.1445(5) -0.0385(4) 1.0800(5) 0.055(3) Uani 0.469(9) 1 d . . P I 18
F32A F 0.2537(8) 0.0325(8) 1.1437(7) 0.070(4) Uani 0.469(9) 1 d . . P I 18
F30 F 0.1682(4) 0.0796(2) 1.1191(3) 0.0883(17) Uani 1 1 d . . . . .
F31 F 0.2005(3) 0.0449(2) 1.0266(2) 0.0675(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N33 Fe1 N35 178.48(16) . . ?
N33 Fe1 N12 89.89(16) . . ?
N35 Fe1 N12 90.56(16) . . ?
N33 Fe1 N20 89.30(16) . . ?
N35 Fe1 N20 90.24(16) . . ?
N12 Fe1 N20 179.14(16) . . ?
N33 Fe1 N28 89.77(16) . . ?
N35 Fe1 N28 91.68(16) . . ?
N12 Fe1 N28 90.03(15) . . ?
N20 Fe1 N28 90.25(15) . . ?
N33 Fe1 N4 89.85(15) . . ?
N35 Fe1 N4 88.70(16) . . ?
N12 Fe1 N4 89.41(15) . . ?
N20 Fe1 N4 90.31(15) . . ?
N28 Fe1 N4 179.32(16) . . ?
N55 Fe2 N53 178.61(16) . . ?
N55 Fe2 N48 91.48(16) . . ?
N53 Fe2 N48 89.78(15) . . ?
N55 Fe2 N40 88.47(16) . . ?
N53 Fe2 N40 90.28(15) . . ?
N48 Fe2 N40 178.44(16) . . ?
N55 Fe2 N8 89.98(16) . 1_556 ?
N53 Fe2 N8 90.62(16) . 1_556 ?
N48 Fe2 N8 88.85(15) . 1_556 ?
N40 Fe2 N8 89.59(16) . 1_556 ?
N55 Fe2 N32 89.69(16) . . ?
N53 Fe2 N32 89.72(16) . . ?
N48 Fe2 N32 90.10(15) . . ?
N40 Fe2 N32 91.46(15) . . ?
N8 Fe2 N32 178.89(16) 1_556 . ?
N75 Fe3 N73 176.42(16) . . ?
N75 Fe3 N60 88.63(16) . . ?
N73 Fe3 N60 91.67(16) . . ?
N75 Fe3 N44 91.60(15) . . ?
N73 Fe3 N44 91.97(15) . . ?
N60 Fe3 N44 87.23(15) . . ?
N75 Fe3 N68 91.05(15) . . ?
N73 Fe3 N68 88.71(15) . . ?
N60 Fe3 N68 178.97(16) . . ?
N44 Fe3 N68 91.80(15) . . ?
N75 Fe3 N52 88.97(15) . 1_545 ?
N73 Fe3 N52 87.47(16) . 1_545 ?
N60 Fe3 N52 90.51(15) . 1_545 ?
N44 Fe3 N52 177.66(15) . 1_545 ?
N68 Fe3 N52 90.46(15) . 1_545 ?
N77 Fe4 N79 177.35(16) . . ?
N77 Fe4 N72 89.84(15) . . ?
N79 Fe4 N72 92.19(16) . . ?
N77 Fe4 N64 88.09(15) . 1_556 ?
N79 Fe4 N64 89.89(16) . 1_556 ?
N72 Fe4 N64 177.88(15) . 1_556 ?
N77 Fe4 N24 90.62(15) . 1_546 ?
N79 Fe4 N24 91.16(15) . 1_546 ?
N72 Fe4 N24 87.81(15) . 1_546 ?
N64 Fe4 N24 91.70(15) 1_556 1_546 ?
N77 Fe4 N16 88.54(15) . 1_556 ?
N79 Fe4 N16 89.75(15) . 1_556 ?
N72 Fe4 N16 90.39(15) . 1_556 ?
N64 Fe4 N16 90.06(14) 1_556 1_556 ?
N24 Fe4 N16 178.02(15) 1_546 1_556 ?
N4 C1 N1 109.9(4) . . ?
N4 C1 H1 125.1 . . ?
N1 C1 H1 125.1 . . ?
N8 C2 N5 107.7(4) . . ?
N8 C2 H2 126.1 . . ?
N5 C2 H2 126.1 . . ?
N1 C3 N5 111.6(4) . . ?
N1 C3 H3A 109.3 . . ?
N5 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N5 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C1 N1 N2 106.8(4) . . ?
C1 N1 C3 131.2(4) . . ?
N2 N1 C3 121.9(4) . . ?
N3 N2 N1 107.5(4) . . ?
N2 N3 N4 109.4(4) . . ?
C1 N4 N3 106.3(4) . . ?
C1 N4 Fe1 132.0(3) . . ?
N3 N4 Fe1 121.6(3) . . ?
N6 N5 C2 108.5(4) . . ?
N6 N5 C3 122.0(4) . . ?
C2 N5 C3 129.4(4) . . ?
N7 N6 N5 107.0(4) . . ?
N6 N7 N8 109.9(4) . . ?
C2 N8 N7 106.9(4) . . ?
C2 N8 Fe2 129.7(3) . 1_554 ?
N7 N8 Fe2 123.5(3) . 1_554 ?
N12 C4 N9 107.8(4) . . ?
N12 C4 H4 126.1 . . ?
N9 C4 H4 126.1 . . ?
N16 C5 N13 108.3(4) . . ?
N16 C5 H5 125.8 . . ?
N13 C5 H5 125.8 . . ?
N13 C6 N9 112.0(4) . . ?
N13 C6 H6A 109.2 . . ?
N9 C6 H6A 109.2 . . ?
N13 C6 H6B 109.2 . . ?
N9 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C4 N9 N10 109.1(4) . . ?
C4 N9 C6 130.5(4) . . ?
N10 N9 C6 120.3(4) . . ?
N11 N10 N9 106.8(4) . . ?
N10 N11 N12 109.3(4) . . ?
C4 N12 N11 107.0(4) . . ?
C4 N12 Fe1 131.1(3) . . ?
N11 N12 Fe1 121.8(3) . . ?
C5 N13 N14 108.9(4) . . ?
C5 N13 C6 130.3(4) . . ?
N14 N13 C6 120.8(4) . . ?
N15 N14 N13 106.2(4) . . ?
N14 N15 N16 110.3(4) . . ?
C5 N16 N15 106.3(4) . . ?
C5 N16 Fe4 129.1(3) . 1_554 ?
N15 N16 Fe4 124.4(3) . 1_554 ?
N20 C7 N17 108.5(4) . . ?
N20 C7 H7 125.8 . . ?
N17 C7 H7 125.8 . . ?
N24 C8 N21 108.7(4) . . ?
N24 C8 H8 125.6 . . ?
N21 C8 H8 125.6 . . ?
N17 C9 N21 112.7(4) . . ?
N17 C9 H9A 109.1 . . ?
N21 C9 H9A 109.1 . . ?
N17 C9 H9B 109.1 . . ?
N21 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C7 N17 N18 108.6(4) . . ?
C7 N17 C9 130.6(4) . . ?
N18 N17 C9 120.6(4) . . ?
N19 N18 N17 106.7(4) . . ?
N18 N19 N20 109.7(4) . . ?
C7 N20 N19 106.5(4) . . ?
C7 N20 Fe1 131.8(3) . . ?
N19 N20 Fe1 121.6(3) . . ?
C8 N21 N22 109.0(4) . . ?
C8 N21 C9 131.3(4) . . ?
N22 N21 C9 119.5(4) . . ?
N23 N22 N21 106.4(4) . . ?
N22 N23 N24 110.2(4) . . ?
C8 N24 N23 105.7(4) . . ?
C8 N24 Fe4 132.9(3) . 1_564 ?
N23 N24 Fe4 121.4(3) . 1_564 ?
N28 C10 N25 108.8(5) . . ?
N28 C10 H10 125.6 . . ?
N25 C10 H10 125.6 . . ?
N29 C11 N32 108.2(4) . . ?
N29 C11 H11 125.9 . . ?
N32 C11 H11 125.9 . . ?
N25 C12 N29 112.3(4) . . ?
N25 C12 H12A 109.2 . . ?
N29 C12 H12A 109.2 . . ?
N25 C12 H12B 109.2 . . ?
N29 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C10 N25 N26 107.7(4) . . ?
C10 N25 C12 130.8(5) . . ?
N26 N25 C12 121.3(4) . . ?
N27 N26 N25 107.3(4) . . ?
N26 N27 N28 110.1(5) . . ?
C10 N28 N27 106.0(4) . . ?
C10 N28 Fe1 131.2(3) . . ?
N27 N28 Fe1 122.8(3) . . ?
C11 N29 N30 108.9(4) . . ?
C11 N29 C12 130.7(4) . . ?
N30 N29 C12 120.0(4) . . ?
N31 N30 N29 106.6(4) . . ?
N30 N31 N32 110.5(4) . . ?
C11 N32 N31 105.9(4) . . ?
C11 N32 Fe2 130.0(3) . . ?
N31 N32 Fe2 124.1(3) . . ?
N33 C13 C14 177.2(5) . . ?
C13 C14 C15 111.8(4) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.8(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 110.2(5) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N34 C17 C16 175.9(6) . . ?
C13 N33 Fe1 172.7(4) . . ?
N35 C18 C19 176.4(6) . . ?
C18 C19 C20 111.2(5) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 114.0(5) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 110.9(6) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
N36 C22 C21 177.4(7) . . ?
C18 N35 Fe1 176.0(4) . . ?
N37A C23 N40 109.2(8) . . ?
N40 C23 N37 112.3(7) . . ?
N40 C23 H23 123.8 . . ?
N37 C23 H23 123.8 . . ?
N37A C23 H23A 125.4 . . ?
N40 C23 H23A 125.4 . . ?
N44 C24 N41 108.6(4) . . ?
N44 C24 H24 125.7 . . ?
N41 C24 H24 125.7 . . ?
N37 C25 N41 119.8(7) . . ?
N41 C25 N37A 106.3(7) . . ?
N37 C25 H25A 107.4 . . ?
N41 C25 H25A 107.4 . . ?
N37 C25 H25B 107.4 . . ?
N41 C25 H25B 107.4 . . ?
H25A C25 H25B 106.9 . . ?
N41 C25 H25C 110.5 . . ?
N37A C25 H25C 110.5 . . ?
N41 C25 H25D 110.5 . . ?
N37A C25 H25D 110.5 . . ?
H25C C25 H25D 108.7 . . ?
N38 N37 C23 105.7(10) . . ?
N38 N37 C25 120.5(11) . . ?
C23 N37 C25 133.7(11) . . ?
N39 N38 N37 106.7(9) . . ?
N38 N39 N40 112.6(7) . . ?
C23 N37A N38A 109.7(11) . . ?
C23 N37A C25 128.9(12) . . ?
N38A N37A C25 121.0(12) . . ?
N39A N38A N37A 105.8(10) . . ?
N38A N39A N40 107.5(7) . . ?
C23 N40 N39A 106.4(5) . . ?
C23 N40 N39 100.9(5) . . ?
C23 N40 Fe2 133.2(3) . . ?
N39A N40 Fe2 117.8(4) . . ?
N39 N40 Fe2 122.0(4) . . ?
C24 N41 N42 108.3(4) . . ?
C24 N41 C25 131.1(4) . . ?
N42 N41 C25 119.9(4) . . ?
N43 N42 N41 106.8(4) . . ?
N42 N43 N44 109.5(4) . . ?
C24 N44 N43 106.7(4) . . ?
C24 N44 Fe3 132.7(3) . . ?
N43 N44 Fe3 120.6(3) . . ?
N48 C26 N45 108.8(4) . . ?
N48 C26 H26 125.6 . . ?
N45 C26 H26 125.6 . . ?
N52 C27 N49 107.9(4) . . ?
N52 C27 H27 126.0 . . ?
N49 C27 H27 126.0 . . ?
N45 C28 N49 111.3(4) . . ?
N45 C28 H28A 109.4 . . ?
N49 C28 H28A 109.4 . . ?
N45 C28 H28B 109.4 . . ?
N49 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C26 N45 N46 107.9(4) . . ?
C26 N45 C28 130.5(4) . . ?
N46 N45 C28 121.4(4) . . ?
N47 N46 N45 106.7(4) . . ?
N46 N47 N48 110.0(4) . . ?
C26 N48 N47 106.6(4) . . ?
C26 N48 Fe2 131.4(3) . . ?
N47 N48 Fe2 122.0(3) . . ?
C27 N49 N50 109.5(4) . . ?
C27 N49 C28 130.2(4) . . ?
N50 N49 C28 120.1(4) . . ?
N51 N50 N49 105.4(4) . . ?
N50 N51 N52 110.6(4) . . ?
C27 N52 N51 106.5(4) . . ?
C27 N52 Fe3 129.3(3) . 1_565 ?
N51 N52 Fe3 124.1(3) . 1_565 ?
N53 C29 C30 176.2(5) . . ?
C29 C30 C31 112.0(4) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 113.3(5) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 109.2(5) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N54 C33 C32 167(3) . . ?
N54A C33 C32 162(2) . . ?
C29 N53 Fe2 173.2(4) . . ?
N55 C34 C35 178.3(6) . . ?
C34 C35 C36 111.3(5) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.1(5) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 110.4(5) . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
N56 C38 C37 178.0(7) . . ?
C34 N55 Fe2 173.0(4) . . ?
N60 C39 N57 107.6(4) . . ?
N60 C39 H39 126.2 . . ?
N57 C39 H39 126.2 . . ?
N64 C40 N61 109.3(4) . . ?
N64 C40 H40 125.3 . . ?
N61 C40 H40 125.3 . . ?
N61 C41 N57 110.8(4) . . ?
N61 C41 H41A 109.5 . . ?
N57 C41 H41A 109.5 . . ?
N61 C41 H41B 109.5 . . ?
N57 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C39 N57 N58 109.1(4) . . ?
C39 N57 C41 128.9(4) . . ?
N58 N57 C41 121.8(4) . . ?
N59 N58 N57 106.6(4) . . ?
N58 N59 N60 110.2(4) . . ?
C39 N60 N59 106.5(4) . . ?
C39 N60 Fe3 127.7(3) . . ?
N59 N60 Fe3 125.6(3) . . ?
C40 N61 N62 107.6(4) . . ?
C40 N61 C41 130.4(4) . . ?
N62 N61 C41 122.0(4) . . ?
N63 N62 N61 107.4(4) . . ?
N62 N63 N64 109.9(4) . . ?
C40 N64 N63 105.8(4) . . ?
C40 N64 Fe4 130.4(3) . 1_554 ?
N63 N64 Fe4 123.7(3) . 1_554 ?
N68 C42 N65 109.0(4) . . ?
N68 C42 H42 125.5 . . ?
N65 C42 H42 125.5 . . ?
N72 C43 N69 108.4(4) . . ?
N72 C43 H43 125.8 . . ?
N69 C43 H43 125.8 . . ?
N65 C44 N69 111.8(4) . . ?
N65 C44 H44A 109.2 . . ?
N69 C44 H44A 109.2 . . ?
N65 C44 H44B 109.2 . . ?
N69 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C42 N65 N66 108.4(4) . . ?
C42 N65 C44 130.8(4) . . ?
N66 N65 C44 120.7(4) . . ?
N67 N66 N65 106.8(4) . . ?
N66 N67 N68 109.5(4) . . ?
C42 N68 N67 106.3(4) . . ?
C42 N68 Fe3 129.7(3) . . ?
N67 N68 Fe3 123.9(3) . . ?
C43 N69 N70 108.7(4) . . ?
C43 N69 C44 131.0(4) . . ?
N70 N69 C44 120.2(4) . . ?
N71 N70 N69 106.6(4) . . ?
N70 N71 N72 110.5(4) . . ?
C43 N72 N71 105.9(4) . . ?
C43 N72 Fe4 129.4(3) . . ?
N71 N72 Fe4 124.7(3) . . ?
N73 C45 C46 178.0(5) . . ?
C45 C46 C47 113.2(4) . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
C47 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.0(4) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 111.4(4) . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
N74 C49 C48 177.1(6) . . ?
C45 N73 Fe3 160.3(4) . . ?
N75 C50 C51 176.8(5) . . ?
C50 C51 C52 113.1(5) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 112.4(5) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 111.3(5) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N76 C54 C53 178.0(8) . . ?
C50 N75 Fe3 167.2(4) . . ?
N77 C55 C56 178.8(5) . . ?
C55 C56 C57 118.6(6) . . ?
C55 C56 C57A 99.1(8) . . ?
C55 C56 H56A 107.7 . . ?
C57 C56 H56A 107.7 . . ?
C55 C56 H56B 107.7 . . ?
C57 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
C55 C56 H56C 111.9 . . ?
C57A C56 H56C 111.9 . . ?
C55 C56 H56D 111.9 . . ?
C57A C56 H56D 111.9 . . ?
H56C C56 H56D 109.6 . . ?
C56 C57 C58 108.1(7) . . ?
C56 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
C56 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C59 C58 C57 105.6(6) . . ?
C59 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
C59 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
H58A C58 H58B 108.7 . . ?
C58A C57A C56 107.0(13) . . ?
C58A C57A H57C 110.3 . . ?
C56 C57A H57C 110.3 . . ?
C58A C57A H57D 110.3 . . ?
C56 C57A H57D 110.3 . . ?
H57C C57A H57D 108.6 . . ?
C57A C58A C59 96.1(11) . . ?
C57A C58A H58C 112.5 . . ?
C59 C58A H58C 112.5 . . ?
C57A C58A H58D 112.5 . . ?
C59 C58A H58D 112.5 . . ?
H58C C58A H58D 110.1 . . ?
N78 C59 C58A 145.4(11) . . ?
N78 C59 C58 169.8(10) . . ?
C55 N77 Fe4 149.4(4) . . ?
N79 C60 C61 172.5(6) . . ?
C60 C61 C62 111.1(5) . . ?
C60 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 113.3(5) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 110.7(6) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
N80 C64 C63 177.5(9) . . ?
C60 N79 Fe4 170.7(4) . . ?
N81 C65 C66 169.8(7) . . ?
N81 C65 C66A 161.1(13) . . ?
C65 C66 C67 112.7(8) . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 C68 108.2(8) . . ?
C66 C67 H67A 110.1 . . ?
C68 C67 H67A 110.1 . . ?
C66 C67 H67B 110.1 . . ?
C68 C67 H67B 110.1 . . ?
H67A C67 H67B 108.4 . . ?
C69 C68 C67 116.1(10) . . ?
C69 C68 H68A 108.3 . . ?
C67 C68 H68A 108.3 . . ?
C69 C68 H68B 108.3 . . ?
C67 C68 H68B 108.3 . . ?
H68A C68 H68B 107.4 . . ?
C67A C66A C65 105(2) . . ?
C67A C66A H66C 110.8 . . ?
C65 C66A H66C 110.8 . . ?
C67A C66A H66D 110.8 . . ?
C65 C66A H66D 110.8 . . ?
H66C C66A H66D 108.8 . . ?
C66A C67A C68A 109.5(18) . . ?
C66A C67A H67C 109.8 . . ?
C68A C67A H67C 109.8 . . ?
C66A C67A H67D 109.8 . . ?
C68A C67A H67D 109.8 . . ?
H67C C67A H67D 108.2 . . ?
C67A C68A C69 122.2(18) . . ?
C67A C68A H68C 106.8 . . ?
C69 C68A H68C 106.8 . . ?
C67A C68A H68D 106.8 . . ?
C69 C68A H68D 106.8 . . ?
H68C C68A H68D 106.6 . . ?
N82 C69 C68 176.6(9) . . ?
N82 C69 C68A 164.7(11) . . ?
N83 C70 C71 176.9(7) . . ?
C72 C71 C70 123.4(9) . . ?
C70 C71 C72A 104.5(6) . . ?
C72 C71 H71A 106.5 . . ?
C70 C71 H71A 106.5 . . ?
C72 C71 H71B 106.5 . . ?
C70 C71 H71B 106.5 . . ?
H71A C71 H71B 106.5 . . ?
C70 C71 H71C 110.8 . . ?
C72A C71 H71C 110.8 . . ?
C70 C71 H71D 110.8 . . ?
C72A C71 H71D 110.8 . . ?
H71C C71 H71D 108.9 . . ?
C71 C72 C73 115.9(10) . . ?
C71 C72 H72A 108.3 . . ?
C73 C72 H72A 108.3 . . ?
C71 C72 H72B 108.3 . . ?
C73 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
C72 C73 C74 110.9(9) . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73A C72A C71 113.2(9) . . ?
C73A C72A H72C 108.9 . . ?
C71 C72A H72C 108.9 . . ?
C73A C72A H72D 108.9 . . ?
C71 C72A H72D 108.9 . . ?
H72C C72A H72D 107.7 . . ?
C72A C73A C74 112.2(9) . . ?
C72A C73A H73C 109.2 . . ?
C74 C73A H73C 109.2 . . ?
C72A C73A H73D 109.2 . . ?
C74 C73A H73D 109.2 . . ?
H73C C73A H73D 107.9 . . ?
N84 C74 C73 155.9(9) . . ?
N84 C74 C73A 152.6(9) . . ?
N85 C75 C76 179.2(6) . . ?
C75 C76 C77 112.7(5) . . ?
C75 C76 H76A 109.0 . . ?
C77 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C77 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
C78 C77 C76 108.7(5) . . ?
C78 C77 H77A 109.9 . . ?
C76 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
C76 C77 H77B 109.9 . . ?
H77A C77 H77B 108.3 . . ?
C79 C78 C77 113.7(5) . . ?
C79 C78 H78A 108.8 . . ?
C77 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C77 C78 H78B 108.8 . . ?
H78A C78 H78B 107.7 . . ?
N86 C79 C78 178.3(6) . . ?
N87 C80 C81 171(2) . . ?
C80 C81 C82 115.6(13) . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C81 110.0(13) . . ?
C83 C82 H82A 109.7 . . ?
C81 C82 H82A 109.7 . . ?
C83 C82 H82B 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 C84 112.4(13) . . ?
C82 C83 H83A 109.1 . . ?
C84 C83 H83A 109.1 . . ?
C82 C83 H83B 109.1 . . ?
C84 C83 H83B 109.1 . . ?
H83A C83 H83B 107.9 . . ?
N88 C84 C83 174(2) . . ?
N87A C80A C81A 173(3) . . ?
C80A C81A C82A 110.7(12) . . ?
C80A C81A H81C 109.5 . . ?
C82A C81A H81C 109.5 . . ?
C80A C81A H81D 109.5 . . ?
C82A C81A H81D 109.5 . . ?
H81C C81A H81D 108.1 . . ?
C81A C82A C83A 104.8(11) . . ?
C81A C82A H82C 110.8 . . ?
C83A C82A H82C 110.8 . . ?
C81A C82A H82D 110.8 . . ?
C83A C82A H82D 110.8 . . ?
H82C C82A H82D 108.9 . . ?
C84A C83A C82A 111.7(12) . . ?
C84A C83A H83C 109.3 . . ?
C82A C83A H83C 109.3 . . ?
C84A C83A H83D 109.3 . . ?
C82A C83A H83D 109.3 . . ?
H83C C83A H83D 107.9 . . ?
N88A C84A C83A 170.0(18) . . ?
F4 B1 F2 111.6(5) . . ?
F4 B1 F1 109.8(4) . . ?
F2 B1 F1 109.5(5) . . ?
F4 B1 F3 109.2(5) . . ?
F2 B1 F3 109.7(5) . . ?
F1 B1 F3 107.0(4) . . ?
F5 B2 F6 110.7(5) . . ?
F5 B2 F7 109.3(5) . . ?
F6 B2 F7 109.9(5) . . ?
F5 B2 F8 109.0(5) . . ?
F6 B2 F8 109.7(4) . . ?
F7 B2 F8 108.3(5) . . ?
F12A B3 F10A 122.2(18) . . ?
F12A B3 F9 119.1(14) . . ?
F10A B3 F9 107.2(7) . . ?
F11 B3 F9 113.1(5) . . ?
F11 B3 F12 109.6(5) . . ?
F9 B3 F12 110.0(5) . . ?
F11 B3 F10 108.2(4) . . ?
F9 B3 F10 109.3(4) . . ?
F12 B3 F10 106.5(5) . . ?
F12A B3 F11A 101.0(14) . . ?
F10A B3 F11A 103.7(11) . . ?
F9 B3 F11A 99.3(7) . . ?
F13 B4 F14 112.2(6) . . ?
F13 B4 F15 111.8(6) . . ?
F14 B4 F15 114.2(8) . . ?
F13 B4 F16 107.7(8) . . ?
F14 B4 F16 104.0(7) . . ?
F15 B4 F16 106.1(7) . . ?
F17 B5 F19 109.2(14) . . ?
F17 B5 F20 113.0(9) . . ?
F19 B5 F20 109.8(13) . . ?
F17 B5 F18 113.0(13) . . ?
F19 B5 F18 110.1(10) . . ?
F20 B5 F18 101.5(13) . . ?
F18A B5A F20A 107(3) . . ?
F18A B5A F19A 108(3) . . ?
F20A B5A F19A 109(3) . . ?
F18A B5A F17 104(3) . . ?
F20A B5A F17 112(3) . . ?
F19A B5A F17 117(3) . . ?
F23 B6 F22 109.7(5) . . ?
F23 B6 F24 110.2(5) . . ?
F22 B6 F24 107.0(5) . . ?
F23 B6 F21 109.7(4) . . ?
F22 B6 F21 110.9(4) . . ?
F24 B6 F21 109.2(4) . . ?
F26 B7 F28 108.9(5) . . ?
F26 B7 F27 108.6(5) . . ?
F28 B7 F27 111.0(6) . . ?
F26 B7 F25 111.1(6) . . ?
F28 B7 F25 109.0(5) . . ?
F27 B7 F25 108.2(5) . . ?
F31 B8 F29 108.3(13) . . ?
F31 B8 F32 114.0(12) . . ?
F29 B8 F32 110.7(14) . . ?
F31 B8 F30 102.2(12) . . ?
F29 B8 F30 113.1(10) . . ?
F32 B8 F30 108.2(12) . . ?
F30 B8A F31 115.1(11) . . ?
F30 B8A F32A 97.7(13) . . ?
F31 B8A F32A 114.4(16) . . ?
F30 B8A F29A 120.2(16) . . ?
F31 B8A F29A 102.2(11) . . ?
F32A B8A F29A 107.6(12) . . ?
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 N33 2.001(4) . ?
Fe1 N35 2.002(5) . ?
Fe1 N12 2.028(4) . ?
Fe1 N20 2.032(4) . ?
Fe1 N28 2.043(4) . ?
Fe1 N4 2.046(4) . ?
Fe2 N55 1.965(4) . ?
Fe2 N53 1.988(4) . ?
Fe2 N48 2.023(4) . ?
Fe2 N40 2.030(4) . ?
Fe2 N8 2.039(4) 1_556 ?
Fe2 N32 2.048(4) . ?
Fe3 N75 2.016(4) . ?
Fe3 N73 2.023(4) . ?
Fe3 N60 2.061(4) . ?
Fe3 N44 2.067(4) . ?
Fe3 N68 2.070(4) . ?
Fe3 N52 2.079(4) 1_545 ?
Fe4 N77 2.136(4) . ?
Fe4 N79 2.153(4) . ?
Fe4 N72 2.158(4) . ?
Fe4 N64 2.158(4) 1_556 ?
Fe4 N24 2.161(4) 1_546 ?
Fe4 N16 2.170(4) 1_556 ?
C1 N4 1.299(6) . ?
C1 N1 1.329(6) . ?
C1 H1 0.9500 . ?
C2 N8 1.308(6) . ?
C2 N5 1.349(6) . ?
C2 H2 0.9500 . ?
C3 N1 1.452(6) . ?
C3 N5 1.455(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 N2 1.364(6) . ?
N2 N3 1.285(6) . ?
N3 N4 1.371(6) . ?
N5 N6 1.346(6) . ?
N6 N7 1.286(6) . ?
N7 N8 1.370(6) . ?
C4 N12 1.318(6) . ?
C4 N9 1.325(6) . ?
C4 H4 0.9500 . ?
C5 N16 1.314(6) . ?
C5 N13 1.333(6) . ?
C5 H5 0.9500 . ?
C6 N13 1.451(6) . ?
C6 N9 1.464(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N9 N10 1.340(6) . ?
N10 N11 1.301(6) . ?
N11 N12 1.356(6) . ?
N13 N14 1.363(6) . ?
N14 N15 1.288(5) . ?
N15 N16 1.376(5) . ?
C7 N20 1.314(6) . ?
C7 N17 1.331(6) . ?
C7 H7 0.9500 . ?
C8 N24 1.309(6) . ?
C8 N21 1.327(6) . ?
C8 H8 0.9500 . ?
C9 N17 1.453(6) . ?
C9 N21 1.462(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N17 N18 1.355(6) . ?
N18 N19 1.295(6) . ?
N19 N20 1.370(5) . ?
N21 N22 1.341(6) . ?
N22 N23 1.289(6) . ?
N23 N24 1.371(6) . ?
C10 N28 1.307(7) . ?
C10 N25 1.329(6) . ?
C10 H10 0.9500 . ?
C11 N29 1.327(6) . ?
C11 N32 1.328(6) . ?
C11 H11 0.9500 . ?
C12 N25 1.453(6) . ?
C12 N29 1.466(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N25 N26 1.337(7) . ?
N26 N27 1.281(7) . ?
N27 N28 1.351(6) . ?
N29 N30 1.352(6) . ?
N30 N31 1.286(6) . ?
N31 N32 1.365(5) . ?
C13 N33 1.135(6) . ?
C13 C14 1.471(7) . ?
C14 C15 1.530(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.473(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N34 1.145(8) . ?
C18 N35 1.132(7) . ?
C18 C19 1.464(8) . ?
C19 C20 1.548(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.487(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N36 1.136(7) . ?
C23 N37A 1.279(17) . ?
C23 N40 1.294(6) . ?
C23 N37 1.361(15) . ?
C23 H23 0.9500 . ?
C23 H23A 0.9500 . ?
C24 N44 1.305(6) . ?
C24 N41 1.334(6) . ?
C24 H24 0.9500 . ?
C25 N37 1.396(14) . ?
C25 N41 1.470(6) . ?
C25 N37A 1.527(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
N37 N38 1.343(16) . ?
N38 N39 1.277(12) . ?
N39 N40 1.404(10) . ?
N37A N38A 1.361(18) . ?
N38A N39A 1.306(12) . ?
N39A N40 1.390(10) . ?
N41 N42 1.346(6) . ?
N42 N43 1.298(6) . ?
N43 N44 1.364(6) . ?
C26 N48 1.299(6) . ?
C26 N45 1.325(6) . ?
C26 H26 0.9500 . ?
C27 N52 1.312(6) . ?
C27 N49 1.329(6) . ?
C27 H27 0.9500 . ?
C28 N45 1.456(6) . ?
C28 N49 1.468(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N45 N46 1.353(6) . ?
N46 N47 1.282(6) . ?
N47 N48 1.356(6) . ?
N49 N50 1.347(6) . ?
N50 N51 1.301(6) . ?
N51 N52 1.355(6) . ?
C29 N53 1.141(6) . ?
C29 C30 1.466(7) . ?
C30 C31 1.530(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.539(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.449(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N54 1.113(14) . ?
C33 N54A 1.32(3) . ?
C34 N55 1.126(6) . ?
C34 C35 1.460(7) . ?
C35 C36 1.509(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.547(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.453(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N56 1.140(8) . ?
C39 N60 1.315(6) . ?
C39 N57 1.339(6) . ?
C39 H39 0.9500 . ?
C40 N64 1.308(6) . ?
C40 N61 1.330(6) . ?
C40 H40 0.9500 . ?
C41 N61 1.452(6) . ?
C41 N57 1.458(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N57 N58 1.342(6) . ?
N58 N59 1.287(7) . ?
N59 N60 1.365(6) . ?
N61 N62 1.341(6) . ?
N62 N63 1.287(6) . ?
N63 N64 1.361(6) . ?
C42 N68 1.308(6) . ?
C42 N65 1.317(6) . ?
C42 H42 0.9500 . ?
C43 N72 1.316(6) . ?
C43 N69 1.326(6) . ?
C43 H43 0.9500 . ?
C44 N65 1.452(6) . ?
C44 N69 1.453(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N65 N66 1.360(6) . ?
N66 N67 1.284(7) . ?
N67 N68 1.374(6) . ?
N69 N70 1.347(6) . ?
N70 N71 1.281(7) . ?
N71 N72 1.362(6) . ?
C45 N73 1.140(6) . ?
C45 C46 1.456(7) . ?
C46 C47 1.537(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.536(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.465(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N74 1.138(7) . ?
C50 N75 1.131(6) . ?
C50 C51 1.465(7) . ?
C51 C52 1.516(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.484(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.462(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N76 1.143(9) . ?
C55 N77 1.139(6) . ?
C55 C56 1.461(7) . ?
C56 C57 1.473(10) . ?
C56 C57A 1.741(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C57 C58 1.558(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.556(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C57A C58A 1.51(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A C59 1.550(17) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59 N78 1.129(8) . ?
C60 N79 1.134(6) . ?
C60 C61 1.459(8) . ?
C61 C62 1.561(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.505(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.471(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N80 1.117(8) . ?
C65 N81 1.133(8) . ?
C65 C66 1.503(12) . ?
C65 C66A 1.53(3) . ?
C66 C67 1.513(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.513(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.340(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C66A C67A 1.42(3) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C68A 1.60(3) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69 1.70(3) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69 N82 1.151(9) . ?
C70 N83 1.145(8) . ?
C70 C71 1.480(9) . ?
C71 C72 1.242(14) . ?
C71 C72A 1.653(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 H71C 0.9900 . ?
C71 H71D 0.9900 . ?
C72 C73 1.532(14) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.536(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C72A C73A 1.547(16) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74 1.568(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74 N84 1.072(7) . ?
C75 N85 1.149(7) . ?
C75 C76 1.448(8) . ?
C76 C77 1.541(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.520(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.466(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 N86 1.136(7) . ?
C80 N87 1.11(4) . ?
C80 C81 1.42(2) . ?
C81 C82 1.534(19) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.47(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.53(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 N88 1.14(3) . ?
C80A N87A 1.11(5) . ?
C80A C81A 1.44(2) . ?
C81A C82A 1.541(19) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.552(18) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.52(2) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A N88A 1.11(3) . ?
B1 F4 1.369(7) . ?
B1 F2 1.379(7) . ?
B1 F1 1.397(6) . ?
B1 F3 1.404(7) . ?
B2 F5 1.371(8) . ?
B2 F6 1.389(7) . ?
B2 F7 1.405(8) . ?
B2 F8 1.407(7) . ?
B3 F12A 1.27(2) . ?
B3 F10A 1.305(16) . ?
B3 F11 1.370(7) . ?
B3 F9 1.374(6) . ?
B3 F12 1.401(7) . ?
B3 F10 1.430(7) . ?
B3 F11A 1.530(15) . ?
B4 F13 1.339(8) . ?
B4 F14 1.348(8) . ?
B4 F15 1.378(11) . ?
B4 F16 1.412(12) . ?
F17 B5 1.32(2) . ?
F17 B5A 1.43(4) . ?
B5 F19 1.36(2) . ?
B5 F20 1.398(18) . ?
B5 F18 1.411(16) . ?
B5A F18A 1.34(4) . ?
B5A F20A 1.34(4) . ?
B5A F19A 1.40(5) . ?
B6 F23 1.368(7) . ?
B6 F22 1.368(6) . ?
B6 F24 1.370(7) . ?
B6 F21 1.399(6) . ?
B7 F26 1.370(8) . ?
B7 F28 1.373(7) . ?
B7 F27 1.387(8) . ?
B7 F25 1.401(7) . ?
B8 F31 1.297(15) . ?
B8 F29 1.36(2) . ?
B8 F32 1.365(17) . ?
B8 F30 1.531(17) . ?
B8A F30 1.268(14) . ?
B8A F31 1.345(16) . ?
B8A F32A 1.38(2) . ?
B8A F29A 1.41(2) . ?
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
N4 C1 N1 N2 -1.1(5) . . . . ?
N4 C1 N1 C3 175.5(4) . . . . ?
N5 C3 N1 C1 113.0(5) . . . . ?
N5 C3 N1 N2 -70.8(6) . . . . ?
C1 N1 N2 N3 0.5(5) . . . . ?
C3 N1 N2 N3 -176.5(4) . . . . ?
N1 N2 N3 N4 0.3(5) . . . . ?
N1 C1 N4 N3 1.2(5) . . . . ?
N1 C1 N4 Fe1 178.1(3) . . . . ?
N2 N3 N4 C1 -0.9(5) . . . . ?
N2 N3 N4 Fe1 -178.2(3) . . . . ?
N8 C2 N5 N6 -0.3(5) . . . . ?
N8 C2 N5 C3 177.7(4) . . . . ?
N1 C3 N5 N6 -85.2(5) . . . . ?
N1 C3 N5 C2 97.0(5) . . . . ?
C2 N5 N6 N7 0.1(5) . . . . ?
C3 N5 N6 N7 -178.1(4) . . . . ?
N5 N6 N7 N8 0.2(5) . . . . ?
N5 C2 N8 N7 0.5(5) . . . . ?
N5 C2 N8 Fe2 179.4(3) . . . 1_554 ?
N6 N7 N8 C2 -0.4(5) . . . . ?
N6 N7 N8 Fe2 -179.4(3) . . . 1_554 ?
N12 C4 N9 N10 -0.3(5) . . . . ?
N12 C4 N9 C6 -177.8(4) . . . . ?
N13 C6 N9 C4 -98.5(5) . . . . ?
N13 C6 N9 N10 84.2(5) . . . . ?
C4 N9 N10 N11 0.5(6) . . . . ?
C6 N9 N10 N11 178.3(4) . . . . ?
N9 N10 N11 N12 -0.5(6) . . . . ?
N9 C4 N12 N11 0.0(5) . . . . ?
N9 C4 N12 Fe1 177.9(3) . . . . ?
N10 N11 N12 C4 0.4(6) . . . . ?
N10 N11 N12 Fe1 -177.8(3) . . . . ?
N16 C5 N13 N14 0.6(5) . . . . ?
N16 C5 N13 C6 -176.7(4) . . . . ?
N9 C6 N13 C5 -83.8(6) . . . . ?
N9 C6 N13 N14 99.2(5) . . . . ?
C5 N13 N14 N15 -0.7(5) . . . . ?
C6 N13 N14 N15 176.9(4) . . . . ?
N13 N14 N15 N16 0.5(5) . . . . ?
N13 C5 N16 N15 -0.3(5) . . . . ?
N13 C5 N16 Fe4 176.3(3) . . . 1_554 ?
N14 N15 N16 C5 -0.1(5) . . . . ?
N14 N15 N16 Fe4 -176.9(3) . . . 1_554 ?
N20 C7 N17 N18 0.0(5) . . . . ?
N20 C7 N17 C9 173.4(4) . . . . ?
N21 C9 N17 C7 94.6(6) . . . . ?
N21 C9 N17 N18 -92.7(5) . . . . ?
C7 N17 N18 N19 -0.2(6) . . . . ?
C9 N17 N18 N19 -174.4(4) . . . . ?
N17 N18 N19 N20 0.3(6) . . . . ?
N17 C7 N20 N19 0.2(5) . . . . ?
N17 C7 N20 Fe1 -177.0(3) . . . . ?
N18 N19 N20 C7 -0.3(6) . . . . ?
N18 N19 N20 Fe1 177.2(4) . . . . ?
N24 C8 N21 N22 0.6(6) . . . . ?
N24 C8 N21 C9 174.4(4) . . . . ?
N17 C9 N21 C8 90.3(6) . . . . ?
N17 C9 N21 N22 -96.5(5) . . . . ?
C8 N21 N22 N23 -0.6(6) . . . . ?
C9 N21 N22 N23 -175.3(4) . . . . ?
N21 N22 N23 N24 0.4(6) . . . . ?
N21 C8 N24 N23 -0.3(5) . . . . ?
N21 C8 N24 Fe4 -179.3(3) . . . 1_564 ?
N22 N23 N24 C8 -0.1(6) . . . . ?
N22 N23 N24 Fe4 179.1(3) . . . 1_564 ?
N28 C10 N25 N26 -1.2(6) . . . . ?
N28 C10 N25 C12 -177.0(4) . . . . ?
N29 C12 N25 C10 -97.8(6) . . . . ?
N29 C12 N25 N26 86.9(6) . . . . ?
C10 N25 N26 N27 1.9(7) . . . . ?
C12 N25 N26 N27 178.2(5) . . . . ?
N25 N26 N27 N28 -1.9(7) . . . . ?
N25 C10 N28 N27 0.1(6) . . . . ?
N25 C10 N28 Fe1 -178.0(3) . . . . ?
N26 N27 N28 C10 1.1(7) . . . . ?
N26 N27 N28 Fe1 179.4(4) . . . . ?
N32 C11 N29 N30 -0.3(5) . . . . ?
N32 C11 N29 C12 -172.2(4) . . . . ?
N25 C12 N29 C11 -105.8(5) . . . . ?
N25 C12 N29 N30 82.9(6) . . . . ?
C11 N29 N30 N31 0.6(5) . . . . ?
C12 N29 N30 N31 173.6(4) . . . . ?
N29 N30 N31 N32 -0.8(6) . . . . ?
N29 C11 N32 N31 -0.2(5) . . . . ?
N29 C11 N32 Fe2 179.2(3) . . . . ?
N30 N31 N32 C11 0.6(5) . . . . ?
N30 N31 N32 Fe2 -178.9(3) . . . . ?
C13 C14 C15 C16 71.6(5) . . . . ?
C14 C15 C16 C17 64.0(6) . . . . ?
C18 C19 C20 C21 -59.4(7) . . . . ?
C19 C20 C21 C22 -62.7(7) . . . . ?
N40 C23 N37 N38 -11.7(12) . . . . ?
N40 C23 N37 C25 171.7(13) . . . . ?
N41 C25 N37 N38 108.6(12) . . . . ?
N41 C25 N37 C23 -75.2(17) . . . . ?
C23 N37 N38 N39 3.5(14) . . . . ?
C25 N37 N38 N39 -179.3(11) . . . . ?
N37 N38 N39 N40 5.0(15) . . . . ?
N40 C23 N37A N38A 9.7(12) . . . . ?
N40 C23 N37A C25 -162.4(11) . . . . ?
N41 C25 N37A C23 -107.5(13) . . . . ?
N41 C25 N37A N38A 81.1(12) . . . . ?
C23 N37A N38A N39A -3.0(15) . . . . ?
C25 N37A N38A N39A 169.8(11) . . . . ?
N37A N38A N39A N40 -4.3(14) . . . . ?
N37A C23 N40 N39A -12.0(10) . . . . ?
N37 C23 N40 N39 13.8(9) . . . . ?
N37A C23 N40 Fe2 -172.8(7) . . . . ?
N37 C23 N40 Fe2 170.8(7) . . . . ?
N38A N39A N40 C23 10.1(12) . . . . ?
N38A N39A N40 Fe2 174.3(7) . . . . ?
N38 N39 N40 C23 -11.7(11) . . . . ?
N38 N39 N40 Fe2 -172.1(7) . . . . ?
N44 C24 N41 N42 -1.5(6) . . . . ?
N44 C24 N41 C25 -172.2(5) . . . . ?
N37 C25 N41 C24 -99.8(9) . . . . ?
N37A C25 N41 C24 -99.9(8) . . . . ?
N37 C25 N41 N42 90.4(9) . . . . ?
N37A C25 N41 N42 90.4(8) . . . . ?
C24 N41 N42 N43 2.2(7) . . . . ?
C25 N41 N42 N43 174.1(5) . . . . ?
N41 N42 N43 N44 -2.0(7) . . . . ?
N41 C24 N44 N43 0.3(5) . . . . ?
N41 C24 N44 Fe3 179.5(3) . . . . ?
N42 N43 N44 C24 1.1(7) . . . . ?
N42 N43 N44 Fe3 -178.2(4) . . . . ?
N48 C26 N45 N46 -0.2(5) . . . . ?
N48 C26 N45 C28 176.1(4) . . . . ?
N49 C28 N45 C26 103.6(6) . . . . ?
N49 C28 N45 N46 -80.5(6) . . . . ?
C26 N45 N46 N47 -0.2(6) . . . . ?
C28 N45 N46 N47 -176.9(5) . . . . ?
N45 N46 N47 N48 0.4(7) . . . . ?
N45 C26 N48 N47 0.4(5) . . . . ?
N45 C26 N48 Fe2 -179.5(3) . . . . ?
N46 N47 N48 C26 -0.5(6) . . . . ?
N46 N47 N48 Fe2 179.4(4) . . . . ?
N52 C27 N49 N50 0.9(5) . . . . ?
N52 C27 N49 C28 175.7(4) . . . . ?
N45 C28 N49 C27 87.4(6) . . . . ?
N45 C28 N49 N50 -98.2(5) . . . . ?
C27 N49 N50 N51 -1.1(6) . . . . ?
C28 N49 N50 N51 -176.5(4) . . . . ?
N49 N50 N51 N52 0.8(6) . . . . ?
N49 C27 N52 N51 -0.4(5) . . . . ?
N49 C27 N52 Fe3 -177.0(3) . . . 1_565 ?
N50 N51 N52 C27 -0.3(6) . . . . ?
N50 N51 N52 Fe3 176.6(3) . . . 1_565 ?
C29 C30 C31 C32 -72.5(6) . . . . ?
C30 C31 C32 C33 -67.3(7) . . . . ?
C31 C32 C33 N54 -46(4) . . . . ?
C31 C32 C33 N54A 119(4) . . . . ?
C34 C35 C36 C37 74.3(6) . . . . ?
C35 C36 C37 C38 177.6(5) . . . . ?
N60 C39 N57 N58 0.5(5) . . . . ?
N60 C39 N57 C41 -174.2(4) . . . . ?
N61 C41 N57 C39 -91.3(6) . . . . ?
N61 C41 N57 N58 94.6(6) . . . . ?
C39 N57 N58 N59 0.0(6) . . . . ?
C41 N57 N58 N59 175.2(4) . . . . ?
N57 N58 N59 N60 -0.5(6) . . . . ?
N57 C39 N60 N59 -0.7(5) . . . . ?
N57 C39 N60 Fe3 174.0(3) . . . . ?
N58 N59 N60 C39 0.8(6) . . . . ?
N58 N59 N60 Fe3 -174.1(4) . . . . ?
N64 C40 N61 N62 0.4(5) . . . . ?
N64 C40 N61 C41 -179.9(4) . . . . ?
N57 C41 N61 C40 -104.3(6) . . . . ?
N57 C41 N61 N62 75.4(6) . . . . ?
C40 N61 N62 N63 -0.6(6) . . . . ?
C41 N61 N62 N63 179.7(5) . . . . ?
N61 N62 N63 N64 0.6(6) . . . . ?
N61 C40 N64 N63 -0.1(5) . . . . ?
N61 C40 N64 Fe4 -178.2(3) . . . 1_554 ?
N62 N63 N64 C40 -0.3(6) . . . . ?
N62 N63 N64 Fe4 178.0(4) . . . 1_554 ?
N68 C42 N65 N66 -0.9(5) . . . . ?
N68 C42 N65 C44 174.9(4) . . . . ?
N69 C44 N65 C42 103.9(6) . . . . ?
N69 C44 N65 N66 -80.7(6) . . . . ?
C42 N65 N66 N67 0.5(6) . . . . ?
C44 N65 N66 N67 -175.8(4) . . . . ?
N65 N66 N67 N68 0.1(6) . . . . ?
N65 C42 N68 N67 0.9(5) . . . . ?
N65 C42 N68 Fe3 -178.0(3) . . . . ?
N66 N67 N68 C42 -0.6(6) . . . . ?
N66 N67 N68 Fe3 178.3(3) . . . . ?
N72 C43 N69 N70 1.5(5) . . . . ?
N72 C43 N69 C44 176.2(4) . . . . ?
N65 C44 N69 C43 91.9(6) . . . . ?
N65 C44 N69 N70 -93.9(5) . . . . ?
C43 N69 N70 N71 -1.4(6) . . . . ?
C44 N69 N70 N71 -176.8(5) . . . . ?
N69 N70 N71 N72 0.7(7) . . . . ?
N69 C43 N72 N71 -1.0(5) . . . . ?
N69 C43 N72 Fe4 -179.2(3) . . . . ?
N70 N71 N72 C43 0.2(6) . . . . ?
N70 N71 N72 Fe4 178.4(4) . . . . ?
C45 C46 C47 C48 -71.3(6) . . . . ?
C46 C47 C48 C49 -59.7(6) . . . . ?
C50 C51 C52 C53 -79.8(6) . . . . ?
C51 C52 C53 C54 -171.9(5) . . . . ?
C55 C56 C57 C58 80.0(8) . . . . ?
C56 C57 C58 C59 70.8(8) . . . . ?
C55 C56 C57A C58A 169.5(11) . . . . ?
C56 C57A C58A C59 -76.8(12) . . . . ?
C57A C58A C59 N78 146.5(12) . . . . ?
C57 C58 C59 N78 -119(4) . . . . ?
C60 C61 C62 C63 57.0(7) . . . . ?
C61 C62 C63 C64 64.0(8) . . . . ?
N81 C65 C66 C67 159(4) . . . . ?
C65 C66 C67 C68 175.6(8) . . . . ?
C66 C67 C68 C69 -179.0(10) . . . . ?
N81 C65 C66A C67A -139(3) . . . . ?
C65 C66A C67A C68A -163.6(17) . . . . ?
C66A C67A C68A C69 -80(3) . . . . ?
C67A C68A C69 N82 -114(4) . . . . ?
C70 C71 C72 C73 -175.0(8) . . . . ?
C71 C72 C73 C74 -70.9(14) . . . . ?
C70 C71 C72A C73A -174.0(9) . . . . ?
C71 C72A C73A C74 -45.7(13) . . . . ?
C72 C73 C74 N84 126.0(17) . . . . ?
C72A C73A C74 N84 -98.1(17) . . . . ?
C75 C76 C77 C78 -175.3(5) . . . . ?
C76 C77 C78 C79 179.7(5) . . . . ?
C80 C81 C82 C83 71.6(17) . . . . ?
C81 C82 C83 C84 170.8(14) . . . . ?
C80A C81A C82A C83A 177.5(13) . . . . ?
C81A C82A C83A C84A -176.7(11) . . . . ?
