#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:47:28 +0300 (Sun, 05 May 2024) $
#$Revision: 291621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715498.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_7715498
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-2018/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0320(10)
_cell_angle_beta                 104.745(2)
_cell_angle_gamma                103.643(2)
_cell_formula_units_Z            2
_cell_length_a                   19.0780(4)
_cell_length_b                   19.7385(3)
_cell_length_c                   19.8266(3)
_cell_measurement_reflns_used    23105
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.1750
_cell_measurement_theta_min      1.8440
_cell_volume                     7001.9(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      200(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  0.0493
_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       23
_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       -24
_diffrn_reflns_number            79839
_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         1.750
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_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    1.548
_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         1.346
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2154
_refine_ls_number_reflns         28534
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+37.4392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19801
_reflns_number_total             28534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00462k2.cif
_cod_data_source_block           3_2_99a2mo_5_200
_cod_depositor_comments
'Adding full bibliography for 7715495--7715502.cif.'
_cod_database_code               7715498
_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_min   0.916
_shelx_estimated_absorpt_t_max   0.975
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 0.25452(4) 0.80085(4) 0.19195(4) 0.02352(18) Uani 1 1 d . . . . .
Fe2 Fe 0.25370(4) 0.81167(4) 0.69322(4) 0.02378(18) Uani 1 1 d . . . . .
Fe3 Fe 0.24323(5) 0.30492(4) 0.69229(4) 0.02498(18) Uani 1 1 d . . . . .
Fe4 Fe 0.24212(4) 0.30383(4) 1.19429(4) 0.02444(18) Uani 1 1 d . . . . .
C1 C 0.2726(4) 0.8892(3) 0.0602(3) 0.0340(13) Uani 1 1 d . . . . .
H1 H 0.321762 0.915490 0.082430 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2349(4) 0.8823(3) -0.1701(3) 0.0329(13) Uani 1 1 d . . . . .
H2 H 0.182237 0.874367 -0.187195 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2511(4) 0.9462(3) -0.0550(3) 0.0371(15) Uani 1 1 d . . . . .
H3A H 0.291458 0.986850 -0.031280 0.044 Uiso 1 1 calc R U . . .
H3B H 0.206274 0.963205 -0.076827 0.044 Uiso 1 1 calc R U . . .
N1 N 0.2342(3) 0.8963(3) -0.0038(3) 0.0317(11) Uani 1 1 d . . . . .
N2 N 0.1680(4) 0.8502(4) -0.0158(3) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.1676(4) 0.8166(4) 0.0384(3) 0.0599(19) Uani 1 1 d . . . . .
N4 N 0.2321(3) 0.8401(2) 0.0880(2) 0.0288(10) Uani 1 1 d . . . . .
N5 N 0.2748(3) 0.9136(3) -0.1091(3) 0.0327(11) Uani 1 1 d . . . . .
N6 N 0.3475(3) 0.9161(3) -0.1038(3) 0.0502(15) Uani 1 1 d . . . . .
N7 N 0.3491(3) 0.8863(3) -0.1606(3) 0.0468(14) Uani 1 1 d . . . . .
N8 N 0.2788(3) 0.8639(3) -0.2036(3) 0.0310(11) Uani 1 1 d . . . . .
C4 C 0.2274(3) 0.6580(3) 0.1014(3) 0.0312(13) Uani 1 1 d . . . . .
H4 H 0.177027 0.656115 0.077269 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2618(3) 0.4482(3) 0.1206(3) 0.0310(13) Uani 1 1 d . . . . .
H5 H 0.314797 0.457888 0.133795 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2432(4) 0.5497(3) 0.0452(3) 0.0396(16) Uani 1 1 d . . . . .
H6A H 0.200815 0.553446 0.005603 0.047 Uiso 1 1 calc R U . . .
H6B H 0.285578 0.546371 0.026153 0.047 Uiso 1 1 calc R U . . .
N9 N 0.2651(3) 0.6121(2) 0.0936(3) 0.0305(11) Uani 1 1 d . . . . .
N10 N 0.3343(4) 0.6327(3) 0.1346(4) 0.0585(19) Uani 1 1 d . . . . .
N11 N 0.3377(3) 0.6895(3) 0.1679(3) 0.0528(17) Uani 1 1 d . . . . .
N12 N 0.2714(3) 0.7070(2) 0.1483(3) 0.0309(11) Uani 1 1 d . . . . .
N13 N 0.2214(3) 0.4869(2) 0.0818(2) 0.0303(11) Uani 1 1 d . . . . .
N14 N 0.1479(3) 0.4560(3) 0.0739(3) 0.0437(14) Uani 1 1 d . . . . .
N15 N 0.1460(3) 0.4003(3) 0.1075(3) 0.0405(13) Uani 1 1 d . . . . .
N16 N 0.2165(3) 0.3941(2) 0.1377(2) 0.0286(10) Uani 1 1 d . . . . .
C7 C 0.2773(3) 0.9487(3) 0.2717(3) 0.0302(12) Uani 1 1 d . . . . .
H7 H 0.330336 0.959087 0.285662 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2262(3) 1.1569(3) 0.2684(3) 0.0329(13) Uani 1 1 d . . . . .
H8 H 0.174354 1.148692 0.265367 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2556(4) 1.0520(3) 0.3331(3) 0.0315(13) Uani 1 1 d . . . . .
H9B H 0.214212 1.052773 0.354537 0.038 Uiso 1 1 calc R U . . .
H9A H 0.300513 1.051588 0.371180 0.038 Uiso 1 1 calc R U . . .
N17 N 0.2355(3) 0.9881(2) 0.2872(3) 0.0299(11) Uani 1 1 d . . . . .
N18 N 0.1635(3) 0.9564(3) 0.2583(4) 0.0514(16) Uani 1 1 d . . . . .
N19 N 0.1622(3) 0.8991(3) 0.2265(4) 0.0518(16) Uani 1 1 d . . . . .
N20 N 0.2329(3) 0.8926(2) 0.2337(3) 0.0296(10) Uani 1 1 d . . . . .
N21 N 0.2705(3) 1.1150(2) 0.2955(3) 0.0325(11) Uani 1 1 d . . . . .
N22 N 0.3394(3) 1.1445(3) 0.2914(4) 0.0547(17) Uani 1 1 d . . . . .
N23 N 0.3375(3) 1.2011(3) 0.2612(4) 0.0544(17) Uani 1 1 d . . . . .
N24 N 0.2668(3) 1.2114(2) 0.2467(3) 0.0302(11) Uani 1 1 d . . . . .
C10 C 0.2325(4) 0.7198(3) 0.3287(3) 0.0338(13) Uani 1 1 d . . . . .
H10 H 0.180034 0.702660 0.310972 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2717(3) 0.7351(3) 0.5597(3) 0.0313(13) Uani 1 1 d . . . . .
H11 H 0.322058 0.734022 0.580585 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2499(4) 0.6664(3) 0.4449(3) 0.0407(16) Uani 1 1 d . . . . .
H12A H 0.291430 0.645760 0.468911 0.049 Uiso 1 1 calc R U . . .
H12B H 0.205914 0.627704 0.424107 0.049 Uiso 1 1 calc R U . . .
N25 N 0.2713(3) 0.7082(3) 0.3899(3) 0.0360(12) Uani 1 1 d . . . . .
N26 N 0.3434(4) 0.7395(4) 0.3958(3) 0.0618(19) Uani 1 1 d . . . . .
N27 N 0.3465(3) 0.7705(4) 0.3400(3) 0.0583(18) Uani 1 1 d . . . . .
N28 N 0.2769(3) 0.7588(3) 0.2952(3) 0.0312(11) Uani 1 1 d . . . . .
N29 N 0.2319(3) 0.7085(3) 0.4961(3) 0.0336(11) Uani 1 1 d . . . . .
N30 N 0.1637(4) 0.7202(4) 0.4853(3) 0.0570(17) Uani 1 1 d . . . . .
N31 N 0.1629(3) 0.7532(4) 0.5409(3) 0.0525(16) Uani 1 1 d . . . . .
N32 N 0.2298(3) 0.7629(2) 0.5889(3) 0.0291(10) Uani 1 1 d . . . . .
C13 C 0.0744(4) 0.7290(3) 0.1603(3) 0.0343(13) Uani 1 1 d . . . . .
C14 C -0.0063(4) 0.7044(4) 0.1394(4) 0.0478(17) Uani 1 1 d . . . . .
H14A H -0.028743 0.744656 0.127376 0.057 Uiso 1 1 calc R U . . .
H14B H -0.023719 0.682666 0.179097 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0324(4) 0.6514(4) 0.0768(4) 0.058(2) Uani 1 1 d . . . . .
H15B H -0.087299 0.642994 0.058522 0.069 Uiso 1 1 calc R U . . .
H15A H -0.009368 0.671172 0.039450 0.069 Uiso 1 1 calc R U . . .
C16 C -0.0128(5) 0.5826(4) 0.0945(5) 0.062(2) Uani 1 1 d . . . . .
H16A H -0.025472 0.552310 0.051109 0.075 Uiso 1 1 calc R U . . .
H16B H 0.041680 0.590951 0.115746 0.075 Uiso 1 1 calc R U . . .
C17 C -0.0533(5) 0.5472(4) 0.1431(6) 0.069(2) Uani 1 1 d . . . . .
N33 N 0.1370(3) 0.7484(3) 0.1743(3) 0.0360(12) Uani 1 1 d . . . . .
N34 N -0.0858(5) 0.5235(5) 0.1814(6) 0.100(3) Uani 1 1 d . . . . .
C18 C 0.4348(4) 0.8748(4) 0.2174(4) 0.0420(15) Uani 1 1 d . . . . .
C19 C 0.5148(5) 0.8998(5) 0.2247(5) 0.076(3) Uani 1 1 d . . . . .
H19A H 0.536391 0.931628 0.267424 0.091 Uiso 0.76(3) 1 calc R U P A 1
H19B H 0.537320 0.859204 0.232539 0.091 Uiso 0.76(3) 1 calc R U P A 1
H19C H 0.541815 0.862672 0.237639 0.091 Uiso 0.24(3) 1 calc R U P A 2
H19D H 0.537786 0.940699 0.258764 0.091 Uiso 0.24(3) 1 calc R U P A 2
C20 C 0.5380(11) 0.9358(9) 0.1679(13) 0.079(6) Uani 0.76(3) 1 d . . P A 1
H20B H 0.593250 0.950322 0.179963 0.095 Uiso 0.76(3) 1 calc R U P A 1
H20A H 0.518910 0.978499 0.161311 0.095 Uiso 0.76(3) 1 calc R U P A 1
C21 C 0.5091(13) 0.8896(13) 0.0989(10) 0.091(7) Uani 0.76(3) 1 d . . P A 1
H21A H 0.453898 0.875177 0.087460 0.110 Uiso 0.76(3) 1 calc R U P A 1
H21B H 0.522994 0.917944 0.061036 0.110 Uiso 0.76(3) 1 calc R U P A 1
C20A C 0.509(4) 0.925(3) 0.128(4) 0.079(6) Uani 0.24(3) 1 d . . P A 2
H20C H 0.479706 0.960606 0.117061 0.095 Uiso 0.24(3) 1 calc R U P A 2
H20D H 0.560293 0.946191 0.123872 0.095 Uiso 0.24(3) 1 calc R U P A 2
C21A C 0.473(4) 0.860(4) 0.075(4) 0.091(7) Uani 0.24(3) 1 d . . P A 2
H21C H 0.425186 0.832391 0.082454 0.110 Uiso 0.24(3) 1 calc R U P A 2
H21D H 0.465490 0.872836 0.025771 0.110 Uiso 0.24(3) 1 calc R U P A 2
C22 C 0.5382(7) 0.8259(8) 0.1003(6) 0.097(4) Uani 1 1 d . . . . .
N35 N 0.3718(3) 0.8537(3) 0.2086(3) 0.0361(12) Uani 1 1 d . . . . .
N36 N 0.5647(6) 0.7809(6) 0.1057(6) 0.113(4) Uani 1 1 d . . . . .
C23 C 0.2803(4) 0.6758(3) 0.7737(3) 0.0346(14) Uani 1 1 d . . . . .
H23 H 0.333284 0.690255 0.785177 0.042 Uiso 1 1 calc R U . B 3
C24 C 0.2327(3) 0.4448(3) 0.7681(3) 0.0305(13) Uani 1 1 d . . . . .
H24 H 0.181534 0.428630 0.767662 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2643(4) 0.5630(3) 0.8347(3) 0.0365(14) Uani 1 1 d . . . . .
H25B H 0.310819 0.584070 0.870993 0.044 Uiso 1 1 calc R U . . .
H25A H 0.225112 0.542948 0.858522 0.044 Uiso 1 1 calc R U . . .
N37 N 0.2413(3) 0.6176(3) 0.7905(3) 0.0352(12) Uani 1 1 d . . . . .
N38 N 0.187(5) 0.602(4) 0.748(6) 0.071(4) Uani 0.12(4) 1 d . . P C 3
N39 N 0.146(5) 0.675(5) 0.719(6) 0.064(3) Uani 0.12(4) 1 d . . P C 3
N38A N 0.1671(7) 0.6170(6) 0.7664(8) 0.071(4) Uani 0.88(4) 1 d . . P C 4
N39A N 0.1674(8) 0.6724(6) 0.7358(9) 0.064(3) Uani 0.88(4) 1 d . . P C 4
N40 N 0.2345(3) 0.7111(2) 0.7385(3) 0.0299(11) Uani 1 1 d . . . . .
N41 N 0.2770(3) 0.5072(2) 0.7947(3) 0.0327(11) Uani 1 1 d . . . . .
N42 N 0.3440(4) 0.5099(3) 0.7850(5) 0.070(2) Uani 1 1 d . . . . .
N43 N 0.3421(4) 0.4520(3) 0.7549(4) 0.0623(19) Uani 1 1 d . . . . .
N44 N 0.2716(3) 0.4099(2) 0.7427(3) 0.0311(11) Uani 1 1 d . . . . .
C26 C 0.2276(3) 0.9418(3) 0.6048(3) 0.0300(12) Uani 1 1 d . . . . .
H26 H 0.177107 0.920252 0.581541 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2612(4) 1.1690(3) 0.6198(4) 0.0380(15) Uani 1 1 d . . . . .
H27 H 0.314160 1.183878 0.631289 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2421(5) 1.0570(3) 0.5466(4) 0.0424(16) Uani 1 1 d . . . . .
H28A H 0.199712 1.033445 0.507212 0.051 Uiso 1 1 calc R U . . .
H28B H 0.284264 1.079666 0.527365 0.051 Uiso 1 1 calc R U . . .
N45 N 0.2644(3) 1.0055(2) 0.5951(3) 0.0328(11) Uani 1 1 d . . . . .
N46 N 0.3339(4) 1.0168(3) 0.6375(4) 0.067(2) Uani 1 1 d . . . . .
N47 N 0.3373(4) 0.9612(3) 0.6707(4) 0.063(2) Uani 1 1 d . . . . .
N48 N 0.2719(3) 0.9135(2) 0.6513(3) 0.0304(11) Uani 1 1 d . . . . .
N49 N 0.2198(3) 1.1104(3) 0.5832(3) 0.0349(12) Uani 1 1 d . . . . .
N50 N 0.1474(3) 1.1072(3) 0.5775(4) 0.0537(17) Uani 1 1 d . . . . .
N51 N 0.1462(3) 1.1627(3) 0.6101(4) 0.0506(15) Uani 1 1 d . . . . .
N52 N 0.2168(3) 1.2023(2) 0.6372(3) 0.0310(11) Uani 1 1 d . . . . .
C29 C 0.0741(4) 0.8010(3) 0.6620(3) 0.0359(14) Uani 1 1 d . . . . .
C30 C -0.0072(4) 0.7879(4) 0.6383(5) 0.055(2) Uani 1 1 d . . . . .
H30A H -0.026381 0.801822 0.676763 0.066 Uiso 1 1 calc R U . . .
H30B H -0.028794 0.737251 0.626641 0.066 Uiso 1 1 calc R U . . .
C31 C -0.0324(5) 0.8275(6) 0.5751(5) 0.073(3) Uani 1 1 d . . . . .
H31A H -0.087186 0.810763 0.556332 0.087 Uiso 1 1 calc R U . . .
H31B H -0.008802 0.817252 0.538419 0.087 Uiso 1 1 calc R U . . .
C32 C -0.0125(6) 0.9070(6) 0.5914(6) 0.084(3) Uani 1 1 d . . . . .
H32A H 0.041921 0.923531 0.612900 0.101 Uiso 1 1 calc R U . . .
H32B H -0.024730 0.930423 0.547340 0.101 Uiso 1 1 calc R U . . .
C33 C -0.0530(6) 0.9257(6) 0.6387(6) 0.085(3) Uani 1 1 d . . . . .
N53 N 0.1367(3) 0.8107(3) 0.6773(3) 0.0362(12) Uani 1 1 d . . . . .
N54 N -0.0867(6) 0.9359(5) 0.6756(6) 0.104(3) Uani 1 1 d . . . . .
C34 C 0.4309(4) 0.8152(5) 0.7316(4) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.5090(6) 0.8121(9) 0.7561(6) 0.056(4) Uani 0.73(3) 1 d . . P D 5
H35A H 0.532672 0.817483 0.716711 0.067 Uiso 0.73(3) 1 calc R U P D 5
H35B H 0.512261 0.766562 0.775740 0.067 Uiso 0.73(3) 1 calc R U P D 5
C36 C 0.5478(8) 0.8698(9) 0.8106(8) 0.065(5) Uani 0.73(3) 1 d . . P D 5
H36A H 0.534483 0.913460 0.793729 0.078 Uiso 0.73(3) 1 calc R U P D 5
H36B H 0.602527 0.876999 0.818431 0.078 Uiso 0.73(3) 1 calc R U P D 5
C35A C 0.5155(13) 0.862(2) 0.764(2) 0.049(10) Uani 0.27(3) 1 d . . P D 6
H35C H 0.546911 0.860327 0.731951 0.059 Uiso 0.27(3) 1 calc R U P D 6
H35D H 0.515550 0.910896 0.774221 0.059 Uiso 0.27(3) 1 calc R U P D 6
C36A C 0.5456(14) 0.8267(16) 0.8353(15) 0.041(8) Uani 0.27(3) 1 d . . P D 6
H36C H 0.524156 0.775550 0.829688 0.049 Uiso 0.27(3) 1 calc R U P D 6
H36D H 0.600740 0.835348 0.846544 0.049 Uiso 0.27(3) 1 calc R U P D 6
C37 C 0.5260(5) 0.8539(5) 0.8857(5) 0.068(3) Uani 1 1 d . . . . .
H37A H 0.471158 0.838867 0.878307 0.082 Uiso 0.73(3) 1 calc R U P D 5
H37B H 0.548950 0.817227 0.909254 0.082 Uiso 0.73(3) 1 calc R U P D 5
H37C H 0.526872 0.818594 0.921118 0.082 Uiso 0.27(3) 1 calc R U P D 6
H37D H 0.472577 0.852730 0.865640 0.082 Uiso 0.27(3) 1 calc R U P D 6
C38 C 0.5556(6) 0.9185(7) 0.9251(6) 0.084(3) Uani 1 1 d . . . . .
N55 N 0.3689(3) 0.8098(3) 0.7117(3) 0.0374(12) Uani 1 1 d . . . . .
N56 N 0.5761(12) 0.9763(10) 0.9494(14) 0.107(7) Uani 0.73(3) 1 d . . P D 5
N56A N 0.599(3) 0.943(4) 0.976(3) 0.12(2) Uani 0.27(3) 1 d . . P D 6
C39 C 0.2227(4) 0.3726(3) 0.5467(3) 0.0325(13) Uani 1 1 d . . . . .
H39 H 0.169861 0.362497 0.538067 0.039 Uiso 1 1 calc R U . . .
C40 C 0.2580(4) 0.3901(3) 0.3365(3) 0.0388(15) Uani 1 1 d . . . . .
H40 H 0.307902 0.415287 0.339810 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2384(4) 0.4430(3) 0.4430(3) 0.0370(15) Uani 1 1 d . . . . .
H41A H 0.194497 0.460547 0.445447 0.044 Uiso 1 1 calc R U . . .
H41B H 0.279160 0.483678 0.440131 0.044 Uiso 1 1 calc R U . . .
N57 N 0.2623(3) 0.4072(3) 0.5061(3) 0.0351(12) Uani 1 1 d . . . . .
N58 N 0.3352(3) 0.4118(4) 0.5358(3) 0.0527(16) Uani 1 1 d . . . . .
N59 N 0.3383(3) 0.3795(3) 0.5919(3) 0.0487(15) Uani 1 1 d . . . . .
N60 N 0.2688(3) 0.3547(2) 0.6010(3) 0.0311(11) Uani 1 1 d . . . . .
N61 N 0.2190(3) 0.3963(3) 0.3808(3) 0.0357(12) Uani 1 1 d . . . . .
N62 N 0.1508(4) 0.3522(4) 0.3589(3) 0.0597(18) Uani 1 1 d . . . . .
N63 N 0.1500(4) 0.3203(4) 0.3020(3) 0.0572(18) Uani 1 1 d . . . . .
N64 N 0.2160(3) 0.3427(3) 0.2863(3) 0.0327(11) Uani 1 1 d . . . . .
C42 C 0.2595(4) 0.2308(3) 0.8365(3) 0.0314(13) Uani 1 1 d . . . . .
H42 H 0.309468 0.228298 0.840147 0.038 Uiso 1 1 calc R U . . .
C43 C 0.2210(4) 0.2267(3) 1.0477(3) 0.0329(13) Uani 1 1 d . . . . .
H43 H 0.168065 0.212952 1.038377 0.039 Uiso 1 1 calc R U . . .
C44 C 0.2390(4) 0.1675(3) 0.9432(3) 0.0375(15) Uani 1 1 d . . . . .
H44B H 0.195133 0.129309 0.944055 0.045 Uiso 1 1 calc R U . . .
H44A H 0.280320 0.146199 0.940311 0.045 Uiso 1 1 calc R U . . .
N65 N 0.2202(3) 0.2071(3) 0.8812(3) 0.0341(11) Uani 1 1 d . . . . .
N66 N 0.1521(4) 0.2189(4) 0.8587(3) 0.0545(17) Uani 1 1 d . . . . .
N67 N 0.1514(4) 0.2508(4) 0.8021(3) 0.0534(16) Uani 1 1 d . . . . .
N68 N 0.2180(3) 0.2585(3) 0.7863(3) 0.0317(11) Uani 1 1 d . . . . .
N69 N 0.2611(3) 0.2113(3) 1.0069(3) 0.0337(11) Uani 1 1 d . . . . .
N70 N 0.3342(3) 0.2384(4) 1.0381(3) 0.0529(16) Uani 1 1 d . . . . .
N71 N 0.3370(3) 0.2701(4) 1.0960(3) 0.0512(15) Uani 1 1 d . . . . .
N72 N 0.2668(3) 0.2640(3) 1.1033(2) 0.0294(10) Uani 1 1 d . . . . .
C45 C 0.0652(4) 0.2803(3) 0.6340(3) 0.0339(13) Uani 1 1 d . . . . .
C46 C -0.0152(4) 0.2475(4) 0.6074(4) 0.0487(17) Uani 1 1 d . . . . .
H46A H -0.023819 0.222967 0.561321 0.058 Uiso 1 1 calc R U . . .
H46B H -0.042855 0.284619 0.600132 0.058 Uiso 1 1 calc R U . . .
C47 C -0.0469(5) 0.1955(4) 0.6556(5) 0.059(2) Uani 1 1 d . . . . .
H47A H -0.030565 0.217555 0.703741 0.071 Uiso 1 1 calc R U . . .
H47B H -0.102132 0.185285 0.640636 0.071 Uiso 1 1 calc R U . . .
C48 C -0.0234(5) 0.1275(4) 0.6567(5) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.031774 0.136954 0.672850 0.073 Uiso 1 1 calc R U . . .
H48B H -0.044593 0.097146 0.690017 0.073 Uiso 1 1 calc R U . . .
C49 C -0.0494(5) 0.0913(5) 0.5867(5) 0.063(2) Uani 1 1 d . . . . .
N73 N 0.1271(3) 0.3052(3) 0.6547(3) 0.0367(12) Uani 1 1 d . . . . .
N74 N -0.0713(5) 0.0658(4) 0.5318(5) 0.079(2) Uani 1 1 d . . . . .
C50 C 0.4198(4) 0.3041(3) 0.7361(3) 0.0388(15) Uani 1 1 d . . . . .
C51 C 0.4996(4) 0.3149(5) 0.7451(5) 0.061(2) Uani 1 1 d . . . . .
H51A H 0.508398 0.270753 0.729362 0.073 Uiso 0.633(14) 1 calc R U P E 7
H51B H 0.524016 0.322703 0.795867 0.073 Uiso 0.633(14) 1 calc R U P E 7
H51C H 0.514224 0.270256 0.742454 0.073 Uiso 0.367(14) 1 calc R U P E 8
H51D H 0.528963 0.341706 0.789615 0.073 Uiso 0.367(14) 1 calc R U P E 8
C52 C 0.5392(10) 0.3727(8) 0.7095(8) 0.058(4) Uani 0.633(14) 1 d . . P E 7
H52B H 0.593737 0.381213 0.730337 0.070 Uiso 0.633(14) 1 calc R U P E 7
H52A H 0.524075 0.415966 0.717721 0.070 Uiso 0.633(14) 1 calc R U P E 7
C52A C 0.5079(15) 0.3625(17) 0.674(2) 0.073(11) Uani 0.367(14) 1 d . . P E 8
H52C H 0.481584 0.333522 0.630015 0.088 Uiso 0.367(14) 1 calc R U P E 8
H52D H 0.486629 0.403615 0.674437 0.088 Uiso 0.367(14) 1 calc R U P E 8
C53 C 0.5226(8) 0.3566(8) 0.6321(9) 0.059(3) Uani 0.633(14) 1 d . . P E 7
H53A H 0.538409 0.313822 0.623360 0.070 Uiso 0.633(14) 1 calc R U P E 7
H53B H 0.468134 0.347995 0.610780 0.070 Uiso 0.633(14) 1 calc R U P E 7
C54 C 0.5617(10) 0.4143(10) 0.6006(8) 0.068(4) Uani 0.633(14) 1 d . . P E 7
C53A C 0.5904(13) 0.3850(13) 0.6805(13) 0.059(3) Uani 0.367(14) 1 d . . P E 8
H53C H 0.615748 0.413110 0.725174 0.070 Uiso 0.367(14) 1 calc R U P E 8
H53D H 0.610790 0.343213 0.681248 0.070 Uiso 0.367(14) 1 calc R U P E 8
C54A C 0.6054(19) 0.425(2) 0.6246(17) 0.094(12) Uani 0.367(14) 1 d . . P E 8
N75 N 0.3577(3) 0.2973(3) 0.7274(3) 0.0381(12) Uani 1 1 d . . . . .
N76 N 0.5961(18) 0.4669(14) 0.5834(16) 0.096(7) Uani 0.633(14) 1 d . . P E 7
N76A N 0.613(3) 0.442(3) 0.573(3) 0.096(7) Uani 0.367(14) 1 d . . P E 8
C55 C 0.0639(3) 0.2488(3) 1.1350(3) 0.0317(13) Uani 1 1 d . . . . .
C56 C -0.0161(4) 0.2456(4) 1.1074(4) 0.0437(16) Uani 1 1 d . . . . .
H56A H -0.044274 0.195981 1.099583 0.052 Uiso 1 1 calc R U . . .
H56B H -0.023927 0.266662 1.061619 0.052 Uiso 1 1 calc R U . . .
C57 C -0.0472(5) 0.2832(4) 1.1560(5) 0.057(2) Uani 1 1 d . . . . .
H57B H -0.102452 0.267951 1.141724 0.068 Uiso 1 1 calc R U . . .
H57A H -0.029982 0.269303 1.204167 0.068 Uiso 1 1 calc R U . . .
C58 C -0.0244(5) 0.3608(4) 1.1559(4) 0.058(2) Uani 1 1 d . . . . .
H58A H -0.043398 0.381904 1.190763 0.070 Uiso 1 1 calc R U . . .
H58B H 0.030794 0.376530 1.169526 0.070 Uiso 1 1 calc R U . . .
C59 C -0.0537(5) 0.3849(4) 1.0865(5) 0.060(2) Uani 1 1 d . . . . .
N77 N 0.1261(3) 0.2515(3) 1.1566(3) 0.0336(11) Uani 1 1 d . . . . .
N78 N -0.0770(4) 0.4013(4) 1.0310(4) 0.070(2) Uani 1 1 d . . . . .
C60 C 0.4207(4) 0.3800(4) 1.2539(4) 0.0422(16) Uani 1 1 d . . . . .
C61 C 0.5004(5) 0.4072(5) 1.2840(5) 0.070(3) Uani 1 1 d . . . . .
H61A H 0.519482 0.444556 1.255240 0.084 Uiso 1 1 calc R U . . .
H61B H 0.525988 0.369341 1.281985 0.084 Uiso 1 1 calc R U . . .
C62 C 0.5205(8) 0.4364(7) 1.3589(10) 0.153(8) Uani 1 1 d . . . . .
H62A H 0.575427 0.453618 1.375469 0.184 Uiso 1 1 calc R U . . .
H62B H 0.498277 0.476716 1.360394 0.184 Uiso 1 1 calc R U . . .
C63 C 0.4941(10) 0.3841(11) 1.4076(7) 0.165(9) Uani 1 1 d . . . . .
H63A H 0.506690 0.407260 1.454915 0.198 Uiso 1 1 calc R U . . .
H63B H 0.439075 0.367096 1.391535 0.198 Uiso 1 1 calc R U . . .
C64 C 0.5283(7) 0.3243(9) 1.4112(6) 0.111(5) Uani 1 1 d . . . . .
N79 N 0.3579(3) 0.3616(3) 1.2348(3) 0.0368(12) Uani 1 1 d . . . . .
N80 N 0.5559(6) 0.2793(6) 1.4134(6) 0.109(4) Uani 1 1 d . . . . .
C65 C 0.5341(6) 0.8400(6) 0.4130(7) 0.081(3) Uani 1 1 d . . . . .
C66 C 0.4930(9) 0.8591(10) 0.4609(8) 0.143(6) Uani 1 1 d . . . . .
H66A H 0.457571 0.884914 0.433888 0.172 Uiso 1 1 calc R U . . .
H66B H 0.462397 0.815011 0.472476 0.172 Uiso 1 1 calc R U . . .
C67 C 0.5290(7) 0.8974(7) 0.5225(7) 0.102(4) Uani 1 1 d . . . . .
H67A H 0.554228 0.944714 0.512432 0.122 Uiso 1 1 calc R U . . .
H67B H 0.567915 0.875157 0.549217 0.122 Uiso 1 1 calc R U . . .
C68 C 0.4760(7) 0.9043(9) 0.5680(7) 0.116(5) Uani 1 1 d . . . . .
H68A H 0.432678 0.920069 0.539626 0.139 Uiso 1 1 calc R U . . .
H68B H 0.456946 0.858258 0.585100 0.139 Uiso 1 1 calc R U . . .
C69 C 0.5137(5) 0.9522(6) 0.6246(6) 0.071(3) Uani 1 1 d . . . . .
N81 N 0.5612(5) 0.8243(5) 0.3747(6) 0.088(3) Uani 1 1 d . . . . .
N82 N 0.5428(5) 0.9899(5) 0.6725(7) 0.107(4) Uani 1 1 d . . . . .
C70 C 0.9844(13) 0.4097(16) 0.6833(15) 0.078(8) Uani 0.505(13) 1 d . . P F 9
C71 C 1.0281(13) 0.4719(11) 0.6603(12) 0.088(5) Uani 0.505(13) 1 d . . P F 9
H71A H 1.061590 0.457380 0.635423 0.106 Uiso 0.505(13) 1 calc R U P F 9
H71B H 1.060016 0.501870 0.702071 0.106 Uiso 0.505(13) 1 calc R U P F 9
C72 C 0.9842(13) 0.5138(13) 0.6143(16) 0.089(5) Uani 0.505(13) 1 d . . P F 9
H72A H 0.940637 0.516990 0.631441 0.107 Uiso 0.505(13) 1 calc R U P F 9
H72B H 0.965542 0.491192 0.566396 0.107 Uiso 0.505(13) 1 calc R U P F 9
C73 C 1.038(2) 0.5947(15) 0.6130(17) 0.106(11) Uani 0.505(13) 1 d . . P F 9
H73B H 1.042335 0.625242 0.654096 0.127 Uiso 0.505(13) 1 calc R U P F 9
H73A H 1.089091 0.593526 0.609768 0.127 Uiso 0.505(13) 1 calc R U P F 9
C70A C 0.9508(14) 0.4239(14) 0.6698(13) 0.065(6) Uani 0.495(13) 1 d . . P F 10
C71A C 0.9694(15) 0.4994(12) 0.6500(14) 0.088(5) Uani 0.495(13) 1 d . . P F 10
H71C H 0.924045 0.509400 0.618720 0.106 Uiso 0.495(13) 1 calc R U P F 10
H71D H 0.983816 0.530776 0.692823 0.106 Uiso 0.495(13) 1 calc R U P F 10
C72A C 1.0284(13) 0.5147(13) 0.6159(15) 0.089(5) Uani 0.495(13) 1 d . . P F 10
H72C H 1.075235 0.516550 0.652455 0.107 Uiso 0.495(13) 1 calc R U P F 10
H72D H 1.020596 0.473642 0.583808 0.107 Uiso 0.495(13) 1 calc R U P F 10
C73A C 1.0420(14) 0.5715(16) 0.5790(13) 0.081(8) Uani 0.495(13) 1 d . . P F 10
H73C H 1.059826 0.555666 0.540470 0.097 Uiso 0.495(13) 1 calc R U P F 10
H73D H 1.086020 0.604058 0.610143 0.097 Uiso 0.495(13) 1 calc R U P F 10
C74 C 0.9926(5) 0.6161(5) 0.5465(5) 0.069(2) Uani 1 1 d . . . . .
N83 N 0.9441(5) 0.3656(5) 0.6911(5) 0.086(3) Uani 1 1 d . . . . .
N84 N 0.9571(5) 0.6431(6) 0.5104(5) 0.094(3) Uani 1 1 d . . . . .
C75 C 0.4799(5) 0.5435(5) 0.1225(5) 0.063(2) Uani 1 1 d . . . . .
C76 C 0.5241(6) 0.5874(6) 0.0838(6) 0.083(3) Uani 1 1 d . . . . .
H76A H 0.563453 0.565218 0.077063 0.100 Uiso 1 1 calc R U . . .
H76B H 0.548936 0.632628 0.110856 0.100 Uiso 1 1 calc R U . . .
C77 C 0.4764(5) 0.6007(5) 0.0116(6) 0.076(3) Uani 1 1 d . . . . .
H77A H 0.448240 0.555467 -0.014148 0.091 Uiso 1 1 calc R U . . .
H77B H 0.439873 0.626677 0.018160 0.091 Uiso 1 1 calc R U . . .
C78 C 0.5238(6) 0.6408(6) -0.0292(6) 0.083(3) Uani 1 1 d . . . . .
H78B H 0.560453 0.614512 -0.034754 0.100 Uiso 1 1 calc R U . . .
H78A H 0.552218 0.685488 -0.002463 0.100 Uiso 1 1 calc R U . . .
C79 C 0.4834(5) 0.6563(5) -0.0990(6) 0.063(2) Uani 1 1 d . . . . .
N85 N 0.4471(4) 0.5081(4) 0.1549(5) 0.084(3) Uani 1 1 d . . . . .
N86 N 0.4531(4) 0.6675(4) -0.1519(5) 0.076(2) Uani 1 1 d . . . . .
C80 C -0.0043(13) -0.1187(14) 1.0461(16) 0.037(4) Uani 0.58(3) 1 d . . P G 11
C81 C 0.0351(11) -0.0561(12) 1.0783(13) 0.083(7) Uani 0.58(3) 1 d . . P G 11
H81A H 0.059868 -0.029932 1.044733 0.100 Uiso 0.58(3) 1 calc R U P G 11
H81B H 0.075283 -0.065066 1.117382 0.100 Uiso 0.58(3) 1 calc R U P G 11
C82 C -0.001(3) -0.008(3) 1.107(4) 0.29(4) Uani 0.58(3) 1 d . . P G 11
H82A H 0.030660 0.038793 1.105577 0.348 Uiso 0.58(3) 1 calc R U P G 11
H82B H -0.048435 -0.010995 1.071027 0.348 Uiso 0.58(3) 1 calc R U P G 11
C83 C -0.018(3) -0.006(2) 1.162(3) 0.22(3) Uani 0.58(3) 1 d . . P G 11
H83A H 0.025781 -0.009249 1.200105 0.259 Uiso 0.58(3) 1 calc R U P G 11
H83B H -0.058455 -0.047962 1.161826 0.259 Uiso 0.58(3) 1 calc R U P G 11
C84 C -0.045(2) 0.061(2) 1.179(2) 0.109(13) Uani 0.58(3) 1 d . . P G 11
N87 N -0.0412(12) -0.1728(11) 1.0097(9) 0.059(5) Uani 0.58(3) 1 d . . P G 11
N88 N -0.0621(18) 0.103(2) 1.190(2) 0.113(14) Uani 0.58(3) 1 d . . P G 11
C80A C -0.023(3) -0.136(3) 1.048(4) 0.070(14) Uani 0.42(3) 1 d . . P G 12
C81A C 0.016(2) -0.0873(17) 1.1167(17) 0.100(12) Uani 0.42(3) 1 d . . P G 12
H81D H 0.011760 -0.114311 1.158139 0.120 Uiso 0.42(3) 1 calc R U P G 12
H81C H 0.069831 -0.068905 1.119598 0.120 Uiso 0.42(3) 1 calc R U P G 12
C82A C -0.0227(11) -0.0258(16) 1.1150(12) 0.041(6) Uani 0.42(3) 1 d . . P G 12
H82C H -0.042478 -0.017008 1.065439 0.049 Uiso 0.42(3) 1 calc R U P G 12
H82D H -0.066106 -0.041462 1.134756 0.049 Uiso 0.42(3) 1 calc R U P G 12
C83A C 0.0232(11) 0.0424(13) 1.1525(13) 0.061(8) Uani 0.42(3) 1 d . . P G 12
H83C H 0.062684 0.032988 1.191923 0.073 Uiso 0.42(3) 1 calc R U P G 12
H83D H 0.048140 0.070509 1.120082 0.073 Uiso 0.42(3) 1 calc R U P G 12
C84A C -0.0180(16) 0.0829(17) 1.179(2) 0.057(8) Uani 0.42(3) 1 d . . P G 12
N87A N -0.037(4) -0.160(4) 1.018(4) 0.29(5) Uani 0.42(3) 1 d . . P G 12
N88A N -0.057(3) 0.116(2) 1.1977(19) 0.063(10) Uani 0.42(3) 1 d . . P G 12
B1 B 0.3088(7) 0.7294(5) -0.0433(5) 0.064(3) Uani 1 1 d . . . . .
F1 F 0.2910(6) 0.6597(3) -0.0415(3) 0.128(3) Uani 1 1 d . . . . .
F2 F 0.2537(6) 0.7509(5) -0.0867(6) 0.182(5) Uani 1 1 d . . . . .
F3 F 0.3630(7) 0.7455(5) -0.0779(6) 0.173(4) Uani 1 1 d . . . . .
F4 F 0.3265(6) 0.7614(4) 0.0186(4) 0.129(3) Uani 1 1 d . . . . .
B2 B 0.1936(7) 0.5368(5) 0.2638(5) 0.061(3) Uani 1 1 d . . . . .
F5 F 0.1360(4) 0.4769(3) 0.2479(4) 0.111(2) Uani 1 1 d . . . . .
F6 F 0.1722(5) 0.5890(3) 0.2244(3) 0.107(2) Uani 1 1 d . . . . .
F7 F 0.2529(5) 0.5196(4) 0.2477(4) 0.115(2) Uani 1 1 d . . . . .
F8 F 0.2085(4) 0.5546(3) 0.3332(3) 0.0874(19) Uani 1 1 d . . . . .
B3 B 0.2816(5) 0.9078(4) 0.4439(4) 0.0448(19) Uani 1 1 d . . . . .
F9 F 0.2975(4) 0.8789(3) 0.5065(3) 0.0854(17) Uani 1 1 d . . . . .
F10 F 0.2401(5) 0.8566(4) 0.3927(4) 0.082(3) Uani 0.785(16) 1 d . . P H 13
F11 F 0.3439(4) 0.9419(5) 0.4236(4) 0.087(4) Uani 0.785(16) 1 d . . P H 13
F12 F 0.2378(7) 0.9539(5) 0.4459(5) 0.091(3) Uani 0.785(16) 1 d . . P H 13
F10A F 0.309(3) 0.886(2) 0.4020(17) 0.109(16) Uani 0.215(16) 1 d . . P H 14
F11A F 0.323(2) 0.9775(12) 0.4691(16) 0.086(12) Uani 0.215(16) 1 d . . P H 14
F12A F 0.224(3) 0.934(2) 0.421(2) 0.091(3) Uani 0.215(16) 1 d . . P H 14
B4 B 0.2491(4) 1.2194(4) 0.4271(4) 0.069(4) Uiso 0.417(8) 1 d D . P I 15
F13 F 0.3063(5) 1.2630(4) 0.4037(5) 0.0603(17) Uiso 0.417(8) 1 d D . P I 15
F14 F 0.2629(8) 1.1529(4) 0.4358(7) 0.086(4) Uiso 0.417(8) 1 d D . P I 15
F15 F 0.2466(7) 1.2476(6) 0.4911(5) 0.098(5) Uiso 0.417(8) 1 d D . P I 15
F16 F 0.1805(5) 1.2141(8) 0.3778(6) 0.276(9) Uiso 0.417(8) 1 d D . P I 15
B4A B 0.2972(4) 1.2287(3) 0.4566(4) 0.069(4) Uiso 0.583(8) 1 d D . P I 16
F13A F 0.3050(5) 1.1607(3) 0.4473(4) 0.0603(17) Uiso 0.583(8) 1 d D . P I 16
F14A F 0.3417(7) 1.2581(5) 0.5225(5) 0.157(6) Uiso 0.583(8) 1 d D . P I 16
F15A F 0.3198(10) 1.2694(5) 0.4045(6) 0.276(9) Uiso 0.583(8) 1 d D . P I 16
F16A F 0.2221(5) 1.2265(7) 0.4523(9) 0.276(9) Uiso 0.583(8) 1 d D . P I 16
B5 B 0.2274(8) 0.5522(5) 0.5888(6) 0.067(3) Uani 1 1 d . . . . .
F17 F 0.2082(7) 0.4940(3) 0.6190(4) 0.155(4) Uani 1 1 d . . . . .
F18 F 0.1785(5) 0.5491(4) 0.5250(4) 0.131(3) Uani 1 1 d . . . . .
F19 F 0.2320(6) 0.6085(3) 0.6263(4) 0.146(4) Uani 1 1 d . . . . .
F20 F 0.2895(5) 0.5582(4) 0.5646(4) 0.127(3) Uani 1 1 d . . . . .
B6 B 0.2774(5) 0.4070(4) 0.9502(4) 0.0452(19) Uani 1 1 d . . . . .
F21 F 0.2977(3) 0.3738(3) 0.9023(3) 0.0877(17) Uani 1 1 d . . . . .
F22 F 0.2250(5) 0.4441(4) 0.9235(4) 0.089(2) Uani 0.807(8) 1 d . . P J 17
F23 F 0.3350(5) 0.4525(7) 0.9929(8) 0.181(8) Uani 0.807(8) 1 d . . P J 17
F24 F 0.2411(7) 0.3599(4) 0.9882(5) 0.111(3) Uani 0.807(8) 1 d . . P J 17
F22A F 0.211(2) 0.4022(19) 0.9423(17) 0.089(2) Uani 0.193(8) 1 d . . P J 18
F23A F 0.299(2) 0.469(3) 0.947(4) 0.181(8) Uani 0.193(8) 1 d . . P J 18
F24A F 0.311(3) 0.390(2) 1.014(2) 0.111(3) Uani 0.193(8) 1 d . . P J 18
B7 B 0.2115(11) 0.0561(6) 0.7744(7) 0.103(6) Uani 1 1 d . . . . .
F25 F 0.1933(6) -0.0057(3) 0.7359(4) 0.136(3) Uani 1 1 d . . . . .
F26 F 0.1537(6) 0.0890(4) 0.7590(6) 0.157(4) Uani 1 1 d . . . . .
F27 F 0.2678(6) 0.1028(4) 0.7553(5) 0.140(3) Uani 1 1 d . . . . .
F28 F 0.2280(8) 0.0473(4) 0.8396(3) 0.204(6) Uani 1 1 d . . . . .
B8 B 0.2142(8) 0.0496(6) 1.0875(6) 0.072(3) Uani 1 1 d . . . . .
F29 F 0.2806(6) 0.0838(6) 1.0686(7) 0.198(6) Uani 1 1 d . . . . .
F30 F 0.1948(13) 0.0934(7) 1.1221(7) 0.152(9) Uani 0.69(2) 1 d . . P K 19
F31 F 0.1806(7) 0.0405(7) 1.0228(4) 0.108(5) Uani 0.69(2) 1 d . . P K 19
F32 F 0.2255(11) -0.0043(6) 1.1209(7) 0.124(7) Uani 0.69(2) 1 d . . P K 19
F31A F 0.1601(17) -0.0172(18) 1.060(2) 0.17(2) Uani 0.31(2) 1 d . . P K 20
F30A F 0.161(2) 0.0868(19) 1.075(4) 0.19(3) Uani 0.31(2) 1 d . . P K 20
F32A F 0.247(3) 0.043(3) 1.1489(17) 0.23(3) Uani 0.31(2) 1 d . . P K 20
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
N20 Fe1 N12 177.68(19) . . ?
N20 Fe1 N33 89.31(19) . . ?
N12 Fe1 N33 88.4(2) . . ?
N20 Fe1 N35 90.6(2) . . ?
N12 Fe1 N35 91.6(2) . . ?
N33 Fe1 N35 179.5(2) . . ?
N20 Fe1 N4 89.92(18) . . ?
N12 Fe1 N4 89.54(18) . . ?
N33 Fe1 N4 90.41(19) . . ?
N35 Fe1 N4 89.06(19) . . ?
N20 Fe1 N28 91.47(19) . . ?
N12 Fe1 N28 89.05(18) . . ?
N33 Fe1 N28 89.27(19) . . ?
N35 Fe1 N28 91.26(19) . . ?
N4 Fe1 N28 178.57(18) . . ?
N55 Fe2 N48 92.8(2) . . ?
N55 Fe2 N53 177.9(2) . . ?
N48 Fe2 N53 89.2(2) . . ?
N55 Fe2 N40 88.1(2) . . ?
N48 Fe2 N40 177.92(19) . . ?
N53 Fe2 N40 89.94(19) . . ?
N55 Fe2 N32 90.3(2) . . ?
N48 Fe2 N32 89.92(18) . . ?
N53 Fe2 N32 90.4(2) . . ?
N40 Fe2 N32 91.97(18) . . ?
N55 Fe2 N8 89.5(2) . 1_556 ?
N48 Fe2 N8 88.23(18) . 1_556 ?
N53 Fe2 N8 89.9(2) . 1_556 ?
N40 Fe2 N8 89.88(18) . 1_556 ?
N32 Fe2 N8 178.13(18) . 1_556 ?
N73 Fe3 N75 176.1(2) . . ?
N73 Fe3 N60 91.7(2) . . ?
N75 Fe3 N60 88.9(2) . . ?
N73 Fe3 N44 92.2(2) . . ?
N75 Fe3 N44 91.6(2) . . ?
N60 Fe3 N44 86.93(18) . . ?
N73 Fe3 N52 88.2(2) . 1_545 ?
N75 Fe3 N52 88.0(2) . 1_545 ?
N60 Fe3 N52 90.11(18) . 1_545 ?
N44 Fe3 N52 177.03(19) . 1_545 ?
N73 Fe3 N68 88.1(2) . . ?
N75 Fe3 N68 91.4(2) . . ?
N60 Fe3 N68 177.89(18) . . ?
N44 Fe3 N68 90.97(19) . . ?
N52 Fe3 N68 91.98(19) 1_545 . ?
N77 Fe4 N72 91.32(19) . . ?
N77 Fe4 N79 176.8(2) . . ?
N72 Fe4 N79 91.2(2) . . ?
N77 Fe4 N24 91.2(2) . 1_546 ?
N72 Fe4 N24 88.07(18) . 1_546 ?
N79 Fe4 N24 90.76(19) . 1_546 ?
N77 Fe4 N16 87.98(19) . 1_556 ?
N72 Fe4 N16 89.80(18) . 1_556 ?
N79 Fe4 N16 90.17(19) . 1_556 ?
N24 Fe4 N16 177.69(19) 1_546 1_556 ?
N77 Fe4 N64 88.0(2) . 1_556 ?
N72 Fe4 N64 179.20(19) . 1_556 ?
N79 Fe4 N64 89.4(2) . 1_556 ?
N24 Fe4 N64 91.47(18) 1_546 1_556 ?
N16 Fe4 N64 90.66(18) 1_556 1_556 ?
N4 C1 N1 109.0(5) . . ?
N4 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N8 C2 N5 109.6(6) . . ?
N8 C2 H2 125.2 . . ?
N5 C2 H2 125.2 . . ?
N1 C3 N5 110.5(5) . . ?
N1 C3 H3A 109.5 . . ?
N5 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N5 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 N1 N2 107.6(5) . . ?
C1 N1 C3 131.2(6) . . ?
N2 N1 C3 121.1(5) . . ?
N3 N2 N1 107.3(6) . . ?
N2 N3 N4 110.5(6) . . ?
C1 N4 N3 105.6(5) . . ?
C1 N4 Fe1 130.9(4) . . ?
N3 N4 Fe1 123.5(4) . . ?
C2 N5 N6 108.1(5) . . ?
C2 N5 C3 129.8(6) . . ?
N6 N5 C3 122.0(5) . . ?
N7 N6 N5 106.2(5) . . ?
N6 N7 N8 110.7(5) . . ?
C2 N8 N7 105.4(5) . . ?
C2 N8 Fe2 130.6(4) . 1_554 ?
N7 N8 Fe2 124.0(4) . 1_554 ?
N12 C4 N9 108.1(5) . . ?
N12 C4 H4 125.9 . . ?
N9 C4 H4 125.9 . . ?
N16 C5 N13 108.6(5) . . ?
N16 C5 H5 125.7 . . ?
N13 C5 H5 125.7 . . ?
N13 C6 N9 109.9(5) . . ?
N13 C6 H6A 109.7 . . ?
N9 C6 H6A 109.7 . . ?
N13 C6 H6B 109.7 . . ?
N9 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C4 N9 N10 109.1(5) . . ?
C4 N9 C6 130.0(5) . . ?
N10 N9 C6 120.7(5) . . ?
N11 N10 N9 106.6(5) . . ?
N10 N11 N12 110.2(5) . . ?
C4 N12 N11 106.0(5) . . ?
C4 N12 Fe1 132.4(4) . . ?
N11 N12 Fe1 121.6(4) . . ?
C5 N13 N14 108.6(5) . . ?
C5 N13 C6 131.2(6) . . ?
N14 N13 C6 120.0(5) . . ?
N15 N14 N13 106.0(5) . . ?
N14 N15 N16 110.5(5) . . ?
C5 N16 N15 106.2(5) . . ?
C5 N16 Fe4 129.5(4) . 1_554 ?
N15 N16 Fe4 124.0(4) . 1_554 ?
N20 C7 N17 108.5(5) . . ?
N20 C7 H7 125.8 . . ?
N17 C7 H7 125.8 . . ?
N24 C8 N21 108.1(5) . . ?
N24 C8 H8 125.9 . . ?
N21 C8 H8 125.9 . . ?
N21 C9 N17 112.2(5) . . ?
N21 C9 H9B 109.2 . . ?
N17 C9 H9B 109.2 . . ?
N21 C9 H9A 109.2 . . ?
N17 C9 H9A 109.2 . . ?
H9B C9 H9A 107.9 . . ?
C7 N17 N18 108.4(5) . . ?
C7 N17 C9 131.0(5) . . ?
N18 N17 C9 120.4(5) . . ?
N19 N18 N17 107.2(5) . . ?
N18 N19 N20 109.9(5) . . ?
C7 N20 N19 106.0(5) . . ?
C7 N20 Fe1 132.5(4) . . ?
N19 N20 Fe1 121.4(4) . . ?
N22 N21 C8 108.5(5) . . ?
N22 N21 C9 120.7(5) . . ?
C8 N21 C9 130.4(5) . . ?
N23 N22 N21 107.5(5) . . ?
N22 N23 N24 110.1(5) . . ?
C8 N24 N23 105.8(5) . . ?
C8 N24 Fe4 133.8(4) . 1_564 ?
N23 N24 Fe4 120.4(4) . 1_564 ?
N25 C10 N28 109.9(6) . . ?
N25 C10 H10 125.0 . . ?
N28 C10 H10 125.0 . . ?
N32 C11 N29 108.6(5) . . ?
N32 C11 H11 125.7 . . ?
N29 C11 H11 125.7 . . ?
N25 C12 N29 111.4(5) . . ?
N25 C12 H12A 109.4 . . ?
N29 C12 H12A 109.4 . . ?
N25 C12 H12B 109.4 . . ?
N29 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C10 N25 N26 107.9(5) . . ?
C10 N25 C12 131.6(6) . . ?
N26 N25 C12 120.4(6) . . ?
N27 N26 N25 107.3(6) . . ?
N26 N27 N28 110.2(6) . . ?
C10 N28 N27 104.7(5) . . ?
C10 N28 Fe1 131.9(4) . . ?
N27 N28 Fe1 123.4(4) . . ?
C11 N29 N30 108.3(5) . . ?
C11 N29 C12 130.3(6) . . ?
N30 N29 C12 121.1(6) . . ?
N31 N30 N29 106.9(5) . . ?
N30 N31 N32 110.3(6) . . ?
C11 N32 N31 105.9(5) . . ?
C11 N32 Fe2 130.2(4) . . ?
N31 N32 Fe2 123.9(4) . . ?
N33 C13 C14 177.8(7) . . ?
C13 C14 C15 111.6(6) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 112.9(7) . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
H15B C15 H15A 107.8 . . ?
C17 C16 C15 110.9(8) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
N34 C17 C16 175.8(11) . . ?
C13 N33 Fe1 170.5(5) . . ?
N35 C18 C19 176.8(8) . . ?
C20 C19 C18 117.7(12) . . ?
C18 C19 C20A 98(2) . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19B 107.9 . . ?
C18 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C18 C19 H19C 112.2 . . ?
C20A C19 H19C 112.2 . . ?
C18 C19 H19D 112.2 . . ?
C20A C19 H19D 112.2 . . ?
H19C C19 H19D 109.8 . . ?
C19 C20 C21 112.0(13) . . ?
C19 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
H20B C20 H20A 107.9 . . ?
C22 C21 C20 114.6(14) . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21A C20A C19 112(4) . . ?
C21A C20A H20C 109.3 . . ?
C19 C20A H20C 109.3 . . ?
C21A C20A H20D 109.3 . . ?
C19 C20A H20D 109.3 . . ?
H20C C20A H20D 107.9 . . ?
C22 C21A C20A 94(4) . . ?
C22 C21A H21C 113.0 . . ?
C20A C21A H21C 113.0 . . ?
C22 C21A H21D 113.0 . . ?
C20A C21A H21D 113.0 . . ?
H21C C21A H21D 110.4 . . ?
N36 C22 C21 174.4(17) . . ?
N36 C22 C21A 154(3) . . ?
C18 N35 Fe1 172.9(5) . . ?
N40 C23 N37 109.0(6) . . ?
N40 C23 N38 79(2) . . ?
N37 C23 N38 34(3) . . ?
N40 C23 H23 125.5 . . ?
N37 C23 H23 125.5 . . ?
N38 C23 H23 151.0 . . ?
N44 C24 N41 108.5(5) . . ?
N44 C24 H24 125.7 . . ?
N41 C24 H24 125.7 . . ?
N41 C25 N37 112.3(5) . . ?
N41 C25 H25B 109.1 . . ?
N37 C25 H25B 109.1 . . ?
N41 C25 H25A 109.1 . . ?
N37 C25 H25A 109.1 . . ?
H25B C25 H25A 107.9 . . ?
N38 N37 C23 107(4) . . ?
C23 N37 N38A 107.9(6) . . ?
N38 N37 C25 118(4) . . ?
C23 N37 C25 131.2(6) . . ?
N38A N37 C25 120.5(6) . . ?
N37 N38 N39 114(7) . . ?
N37 N38 C23 40(2) . . ?
N39 N38 C23 83(4) . . ?
N40 N39 N38 78(5) . . ?
N39A N38A N37 104.1(12) . . ?
N38A N39A N40 114.3(17) . . ?
C23 N40 N39A 104.7(8) . . ?
C23 N40 N39 118(3) . . ?
C23 N40 Fe2 132.1(4) . . ?
N39A N40 Fe2 123.1(7) . . ?
N39 N40 Fe2 110(3) . . ?
N42 N41 C24 107.5(5) . . ?
N42 N41 C25 121.1(5) . . ?
C24 N41 C25 131.1(6) . . ?
N43 N42 N41 108.6(6) . . ?
N42 N43 N44 109.1(6) . . ?
C24 N44 N43 106.3(5) . . ?
C24 N44 Fe3 132.3(4) . . ?
N43 N44 Fe3 121.4(4) . . ?
N48 C26 N45 109.2(5) . . ?
N48 C26 H26 125.4 . . ?
N45 C26 H26 125.4 . . ?
N52 C27 N49 108.2(6) . . ?
N52 C27 H27 125.9 . . ?
N49 C27 H27 125.9 . . ?
N45 C28 N49 110.0(5) . . ?
N45 C28 H28A 109.7 . . ?
N49 C28 H28A 109.7 . . ?
N45 C28 H28B 109.7 . . ?
N49 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C26 N45 N46 107.4(5) . . ?
C26 N45 C28 131.1(6) . . ?
N46 N45 C28 121.5(5) . . ?
N47 N46 N45 106.8(5) . . ?
N46 N47 N48 110.6(6) . . ?
C26 N48 N47 106.1(5) . . ?
C26 N48 Fe2 131.2(4) . . ?
N47 N48 Fe2 122.8(4) . . ?
C27 N49 N50 108.9(5) . . ?
C27 N49 C28 129.9(6) . . ?
N50 N49 C28 120.9(5) . . ?
N51 N50 N49 106.0(5) . . ?
N50 N51 N52 110.6(6) . . ?
C27 N52 N51 106.4(5) . . ?
C27 N52 Fe3 129.3(4) . 1_565 ?
N51 N52 Fe3 124.2(4) . 1_565 ?
N53 C29 C30 177.0(7) . . ?
C29 C30 C31 112.3(7) . . ?
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 113.0(8) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 111.4(9) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N54 C33 C32 175.5(13) . . ?
C29 N53 Fe2 168.8(5) . . ?
N55 C34 C35 172.3(12) . . ?
N55 C34 C35A 151.6(16) . . ?
C34 C35 C36 107.9(12) . . ?
C34 C35 H35A 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 C37 112.6(13) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36A C35A C34 105(2) . . ?
C36A C35A H35C 110.7 . . ?
C34 C35A H35C 110.7 . . ?
C36A C35A H35D 110.7 . . ?
C34 C35A H35D 110.7 . . ?
H35C C35A H35D 108.8 . . ?
C37 C36A C35A 109(3) . . ?
C37 C36A H36C 110.0 . . ?
C35A C36A H36C 110.0 . . ?
C37 C36A H36D 110.0 . . ?
C35A C36A H36D 110.0 . . ?
H36C C36A H36D 108.3 . . ?
C36A C37 C38 131.7(16) . . ?
C38 C37 C36 104.0(10) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C36A C37 H37C 104.3 . . ?
C38 C37 H37C 104.3 . . ?
C36A C37 H37D 104.3 . . ?
C38 C37 H37D 104.3 . . ?
H37C C37 H37D 105.6 . . ?
N56A C38 C37 140(4) . . ?
N56 C38 C37 171(2) . . ?
C34 N55 Fe2 168.2(6) . . ?
N60 C39 N57 108.5(6) . . ?
N60 C39 H39 125.8 . . ?
N57 C39 H39 125.8 . . ?
N61 C40 N64 108.3(6) . . ?
N61 C40 H40 125.9 . . ?
N64 C40 H40 125.9 . . ?
N61 C41 N57 111.0(5) . . ?
N61 C41 H41A 109.4 . . ?
N57 C41 H41A 109.4 . . ?
N61 C41 H41B 109.4 . . ?
N57 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C39 N57 N58 108.6(5) . . ?
C39 N57 C41 129.9(6) . . ?
N58 N57 C41 121.2(5) . . ?
N59 N58 N57 106.4(6) . . ?
N58 N59 N60 110.8(6) . . ?
C39 N60 N59 105.7(5) . . ?
C39 N60 Fe3 128.2(4) . . ?
N59 N60 Fe3 125.9(4) . . ?
C40 N61 N62 108.9(5) . . ?
C40 N61 C41 129.9(6) . . ?
N62 N61 C41 121.1(6) . . ?
N63 N62 N61 106.3(6) . . ?
N62 N63 N64 110.3(6) . . ?
C40 N64 N63 106.2(5) . . ?
C40 N64 Fe4 129.7(4) . 1_554 ?
N63 N64 Fe4 124.1(4) . 1_554 ?
N68 C42 N65 108.4(6) . . ?
N68 C42 H42 125.8 . . ?
N65 C42 H42 125.8 . . ?
N72 C43 N69 108.4(6) . . ?
N72 C43 H43 125.8 . . ?
N69 C43 H43 125.8 . . ?
N69 C44 N65 111.8(5) . . ?
N69 C44 H44B 109.3 . . ?
N65 C44 H44B 109.3 . . ?
N69 C44 H44A 109.3 . . ?
N65 C44 H44A 109.3 . . ?
H44B C44 H44A 107.9 . . ?
C42 N65 N66 109.1(5) . . ?
C42 N65 C44 129.8(6) . . ?
N66 N65 C44 120.8(5) . . ?
N67 N66 N65 106.3(6) . . ?
N66 N67 N68 110.3(5) . . ?
C42 N68 N67 105.8(5) . . ?
C42 N68 Fe3 129.6(4) . . ?
N67 N68 Fe3 124.5(4) . . ?
C43 N69 N70 108.7(5) . . ?
C43 N69 C44 130.7(6) . . ?
N70 N69 C44 120.2(5) . . ?
N71 N70 N69 106.3(6) . . ?
N70 N71 N72 110.3(6) . . ?
C43 N72 N71 106.3(5) . . ?
C43 N72 Fe4 129.3(4) . . ?
N71 N72 Fe4 124.3(4) . . ?
N73 C45 C46 179.6(8) . . ?
C45 C46 C47 114.0(6) . . ?
C45 C46 H46A 108.8 . . ?
C47 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C47 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C48 C47 C46 114.0(7) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C49 C48 C47 110.7(8) . . ?
C49 C48 H48A 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
N74 C49 C48 176.7(11) . . ?
C45 N73 Fe3 155.0(5) . . ?
N75 C50 C51 177.6(8) . . ?
C50 C51 C52 119.2(10) . . ?
C50 C51 C52A 98.9(11) . . ?
C50 C51 H51A 107.5 . . ?
C52 C51 H51A 107.5 . . ?
C50 C51 H51B 107.5 . . ?
C52 C51 H51B 107.5 . . ?
H51A C51 H51B 107.0 . . ?
C50 C51 H51C 112.0 . . ?
C52A C51 H51C 112.0 . . ?
C50 C51 H51D 112.0 . . ?
C52A C51 H51D 112.0 . . ?
H51C C51 H51D 109.7 . . ?
C51 C52 C53 112.6(13) . . ?
C51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
H52B C52 H52A 107.8 . . ?
C53A C52A C51 105.3(19) . . ?
C53A C52A H52C 110.7 . . ?
C51 C52A H52C 110.7 . . ?
C53A C52A H52D 110.7 . . ?
C51 C52A H52D 110.7 . . ?
H52C C52A H52D 108.8 . . ?
C54 C53 C52 110.0(13) . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C52 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N76 C54 C53 171(2) . . ?
C54A C53A C52A 111(2) . . ?
C54A C53A H53C 109.4 . . ?
C52A C53A H53C 109.4 . . ?
C54A C53A H53D 109.4 . . ?
C52A C53A H53D 109.4 . . ?
H53C C53A H53D 108.0 . . ?
N76A C54A C53A 164(5) . . ?
C50 N75 Fe3 165.3(5) . . ?
N77 C55 C56 179.7(8) . . ?
C55 C56 C57 113.1(6) . . ?
C55 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C58 C57 C56 113.6(7) . . ?
C58 C57 H57B 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57A 108.8 . . ?
H57B C57 H57A 107.7 . . ?
C59 C58 C57 111.2(7) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
N78 C59 C58 177.4(9) . . ?
C55 N77 Fe4 154.7(5) . . ?
N79 C60 C61 174.5(9) . . ?
C60 C61 C62 113.9(10) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 113.5(10) . . ?
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 112.0(14) . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C62 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
N80 C64 C63 178.3(19) . . ?
C60 N79 Fe4 167.2(6) . . ?
N81 C65 C66 176.2(13) . . ?
C67 C66 C65 121.9(13) . . ?
C67 C66 H66A 106.9 . . ?
C65 C66 H66A 106.9 . . ?
C67 C66 H66B 106.9 . . ?
C65 C66 H66B 106.9 . . ?
H66A C66 H66B 106.7 . . ?
C66 C67 C68 113.1(12) . . ?
C66 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 110.1(11) . . ?
C69 C68 H68A 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.2 . . ?
N82 C69 C68 177.3(13) . . ?
N83 C70 C71 168(3) . . ?
C70 C71 C72 115(2) . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
C70 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 109(2) . . ?
C71 C72 H72A 109.8 . . ?
C73 C72 H72A 109.8 . . ?
C71 C72 H72B 109.8 . . ?
C73 C72 H72B 109.8 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 98(2) . . ?
C74 C73 H73B 112.1 . . ?
C72 C73 H73B 112.1 . . ?
C74 C73 H73A 112.1 . . ?
C72 C73 H73A 112.1 . . ?
H73B C73 H73A 109.7 . . ?
N83 C70A C71A 172(3) . . ?
C72A C71A C70A 114(2) . . ?
C72A C71A H71C 108.9 . . ?
C70A C71A H71C 108.9 . . ?
C72A C71A H71D 108.9 . . ?
C70A C71A H71D 108.9 . . ?
H71C C71A H71D 107.7 . . ?
C73A C72A C71A 124(2) . . ?
C73A C72A H72C 106.4 . . ?
C71A C72A H72C 106.4 . . ?
C73A C72A H72D 106.4 . . ?
C71A C72A H72D 106.4 . . ?
H72C C72A H72D 106.5 . . ?
C72A C73A C74 130(2) . . ?
C72A C73A H73C 104.7 . . ?
C74 C73A H73C 104.7 . . ?
C72A C73A H73D 104.7 . . ?
C74 C73A H73D 104.7 . . ?
H73C C73A H73D 105.7 . . ?
N84 C74 C73A 165.6(16) . . ?
N84 C74 C73 161.6(18) . . ?
N85 C75 C76 177.4(11) . . ?
C75 C76 C77 111.9(9) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 110.7(8) . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 C79 114.8(9) . . ?
C77 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
H78B C78 H78A 107.6 . . ?
N86 C79 C78 179.4(12) . . ?
N87 C80 C81 173(3) . . ?
C80 C81 C82 122(3) . . ?
C80 C81 H81A 106.9 . . ?
C82 C81 H81A 106.9 . . ?
C80 C81 H81B 106.9 . . ?
C82 C81 H81B 106.9 . . ?
H81A C81 H81B 106.7 . . ?
C83 C82 C81 132(6) . . ?
C83 C82 H82A 104.2 . . ?
C81 C82 H82A 104.2 . . ?
C83 C82 H82B 104.2 . . ?
C81 C82 H82B 104.2 . . ?
H82A C82 H82B 105.5 . . ?
C82 C83 C84 117(4) . . ?
C82 C83 H83A 108.0 . . ?
C84 C83 H83A 108.0 . . ?
C82 C83 H83B 108.0 . . ?
C84 C83 H83B 108.0 . . ?
H83A C83 H83B 107.3 . . ?
N88 C84 C83 179(5) . . ?
N87A C80A C81A 173(10) . . ?
C82A C81A C80A 108(3) . . ?
C82A C81A H81D 110.0 . . ?
C80A C81A H81D 110.0 . . ?
C82A C81A H81C 110.0 . . ?
C80A C81A H81C 110.0 . . ?
H81D C81A H81C 108.4 . . ?
C83A C82A C81A 117.9(18) . . ?
C83A C82A H82C 107.8 . . ?
C81A C82A H82C 107.8 . . ?
C83A C82A H82D 107.8 . . ?
C81A C82A H82D 107.8 . . ?
H82C C82A H82D 107.2 . . ?
C84A C83A C82A 114.8(19) . . ?
C84A C83A H83C 108.6 . . ?
C82A C83A H83C 108.6 . . ?
C84A C83A H83D 108.6 . . ?
C82A C83A H83D 108.6 . . ?
H83C C83A H83D 107.5 . . ?
N88A C84A C83A 176(4) . . ?
F4 B1 F2 110.8(10) . . ?
F4 B1 F1 112.7(8) . . ?
F2 B1 F1 110.7(11) . . ?
F4 B1 F3 114.5(11) . . ?
F2 B1 F3 101.0(10) . . ?
F1 B1 F3 106.6(8) . . ?
F8 B2 F7 111.5(9) . . ?
F8 B2 F6 111.0(7) . . ?
F7 B2 F6 111.3(8) . . ?
F8 B2 F5 108.0(8) . . ?
F7 B2 F5 105.8(7) . . ?
F6 B2 F5 109.2(9) . . ?
F10A B3 F12A 119(2) . . ?
F10A B3 F9 112.4(18) . . ?
F12A B3 F9 125(2) . . ?
F9 B3 F10 109.7(7) . . ?
F9 B3 F11 113.8(8) . . ?
F10 B3 F11 107.8(8) . . ?
F9 B3 F12 109.9(7) . . ?
F10 B3 F12 106.4(9) . . ?
F11 B3 F12 108.9(8) . . ?
F10A B3 F11A 110(3) . . ?
F12A B3 F11A 86(2) . . ?
F9 B3 F11A 96.0(14) . . ?
F13 B4 F14 109.49(9) . . ?
F13 B4 F15 109.50(9) . . ?
F14 B4 F15 109.45(9) . . ?
F13 B4 F16 109.46(9) . . ?
F14 B4 F16 109.46(9) . . ?
F15 B4 F16 109.48(9) . . ?
F13A B4A F16A 109.50(9) . . ?
F13A B4A F15A 109.47(9) . . ?
F16A B4A F15A 109.48(9) . . ?
F13A B4A F14A 109.43(9) . . ?
F16A B4A F14A 109.47(9) . . ?
F15A B4A F14A 109.47(9) . . ?
F19 B5 F17 113.6(9) . . ?
F19 B5 F18 111.0(10) . . ?
F17 B5 F18 109.0(11) . . ?
F19 B5 F20 111.2(10) . . ?
F17 B5 F20 114.7(10) . . ?
F18 B5 F20 96.0(8) . . ?
F23A B6 F22A 100(3) . . ?
F23A B6 F21 109(3) . . ?
F22A B6 F21 117.8(18) . . ?
F23A B6 F24A 108(4) . . ?
F22A B6 F24A 113(3) . . ?
F21 B6 F24A 108.4(18) . . ?
F21 B6 F23 113.0(8) . . ?
F21 B6 F24 110.4(7) . . ?
F23 B6 F24 110.1(10) . . ?
F21 B6 F22 115.0(8) . . ?
F23 B6 F22 105.9(9) . . ?
F24 B6 F22 101.9(8) . . ?
F28 B7 F25 111.4(9) . . ?
F28 B7 F27 112.1(16) . . ?
F25 B7 F27 110.2(10) . . ?
F28 B7 F26 108.8(11) . . ?
F25 B7 F26 111.3(15) . . ?
F27 B7 F26 102.8(9) . . ?
F31 B8 F30 115.3(13) . . ?
F31 B8 F32 118.2(12) . . ?
F30 B8 F32 113.5(11) . . ?
F32A B8 F30A 119(4) . . ?
F32A B8 F29 94(3) . . ?
F31 B8 F29 88.1(10) . . ?
F30 B8 F29 109.1(14) . . ?
F32 B8 F29 109.2(13) . . ?
F30A B8 F29 113.4(17) . . ?
F32A B8 F31A 108(3) . . ?
F30A B8 F31A 94(2) . . ?
F29 B8 F31A 130.0(19) . . ?
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 N20 2.160(5) . ?
Fe1 N12 2.169(5) . ?
Fe1 N33 2.173(6) . ?
Fe1 N35 2.174(5) . ?
Fe1 N4 2.176(5) . ?
Fe1 N28 2.187(5) . ?
Fe2 N55 2.143(5) . ?
Fe2 N48 2.161(5) . ?
Fe2 N53 2.169(5) . ?
Fe2 N40 2.170(5) . ?
Fe2 N32 2.173(5) . ?
Fe2 N8 2.178(5) 1_556 ?
Fe3 N73 2.151(5) . ?
Fe3 N75 2.158(5) . ?
Fe3 N60 2.168(5) . ?
Fe3 N44 2.185(5) . ?
Fe3 N52 2.188(5) 1_545 ?
Fe3 N68 2.189(5) . ?
Fe4 N77 2.146(5) . ?
Fe4 N72 2.168(5) . ?
Fe4 N79 2.175(6) . ?
Fe4 N24 2.188(5) 1_546 ?
Fe4 N16 2.193(5) 1_556 ?
Fe4 N64 2.193(5) 1_556 ?
C1 N4 1.305(8) . ?
C1 N1 1.320(8) . ?
C1 H1 0.9500 . ?
C2 N8 1.303(8) . ?
C2 N5 1.316(8) . ?
C2 H2 0.9500 . ?
C3 N1 1.457(7) . ?
C3 N5 1.468(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 N2 1.336(8) . ?
N2 N3 1.266(8) . ?
N3 N4 1.346(8) . ?
N5 N6 1.354(8) . ?
N6 N7 1.282(8) . ?
N7 N8 1.363(7) . ?
C4 N12 1.313(8) . ?
C4 N9 1.314(7) . ?
C4 H4 0.9500 . ?
C5 N16 1.309(7) . ?
C5 N13 1.321(7) . ?
C5 H5 0.9500 . ?
C6 N13 1.466(7) . ?
C6 N9 1.472(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N9 N10 1.331(8) . ?
N10 N11 1.281(8) . ?
N11 N12 1.350(7) . ?
N13 N14 1.359(8) . ?
N14 N15 1.284(7) . ?
N15 N16 1.360(7) . ?
C7 N20 1.320(7) . ?
C7 N17 1.322(7) . ?
C7 H7 0.9500 . ?
C8 N24 1.311(8) . ?
C8 N21 1.336(8) . ?
C8 H8 0.9500 . ?
C9 N21 1.457(7) . ?
C9 N17 1.471(7) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
N17 N18 1.340(8) . ?
N18 N19 1.285(8) . ?
N19 N20 1.356(7) . ?
N21 N22 1.329(8) . ?
N22 N23 1.273(8) . ?
N23 N24 1.369(7) . ?
C10 N25 1.302(8) . ?
C10 N28 1.316(8) . ?
C10 H10 0.9500 . ?
C11 N32 1.310(8) . ?
C11 N29 1.330(8) . ?
C11 H11 0.9500 . ?
C12 N25 1.450(8) . ?
C12 N29 1.466(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N25 N26 1.343(8) . ?
N26 N27 1.273(8) . ?
N27 N28 1.364(8) . ?
N29 N30 1.338(8) . ?
N30 N31 1.285(8) . ?
N31 N32 1.355(7) . ?
C13 N33 1.125(8) . ?
C13 C14 1.449(9) . ?
C14 C15 1.524(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(12) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C17 1.464(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N34 1.132(12) . ?
C18 N35 1.143(8) . ?
C18 C19 1.459(11) . ?
C19 C20 1.440(19) . ?
C19 C20A 1.96(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.54(2) . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20A C21A 1.56(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22 1.54(7) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22 N36 1.114(14) . ?
C23 N40 1.307(8) . ?
C23 N37 1.309(8) . ?
C23 N38 1.97(8) . ?
C23 H23 0.9500 . ?
C24 N44 1.309(8) . ?
C24 N41 1.338(7) . ?
C24 H24 0.9500 . ?
C25 N41 1.456(7) . ?
C25 N37 1.466(8) . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
N37 N38 1.14(9) . ?
N37 N38A 1.371(15) . ?
N38 N39 1.80(14) . ?
N39 N40 1.61(9) . ?
N38A N39A 1.250(16) . ?
N39A N40 1.315(13) . ?
N41 N42 1.330(8) . ?
N42 N43 1.277(8) . ?
N43 N44 1.365(8) . ?
C26 N48 1.304(7) . ?
C26 N45 1.327(7) . ?
C26 H26 0.9500 . ?
C27 N52 1.296(8) . ?
C27 N49 1.329(8) . ?
C27 H27 0.9500 . ?
C28 N45 1.461(8) . ?
C28 N49 1.478(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
N45 N46 1.345(8) . ?
N46 N47 1.285(8) . ?
N47 N48 1.340(8) . ?
N49 N50 1.343(8) . ?
N50 N51 1.279(8) . ?
N51 N52 1.359(8) . ?
C29 N53 1.124(8) . ?
C29 C30 1.460(10) . ?
C30 C31 1.511(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.538(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.456(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N54 1.134(13) . ?
C34 N55 1.127(9) . ?
C34 C35 1.461(13) . ?
C34 C35A 1.62(3) . ?
C35 C36 1.485(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.656(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35A C36A 1.60(4) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37 1.31(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37 C38 1.410(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 N56A 1.14(5) . ?
C38 N56 1.17(2) . ?
C39 N60 1.313(8) . ?
C39 N57 1.324(8) . ?
C39 H39 0.9500 . ?
C40 N61 1.311(8) . ?
C40 N64 1.320(8) . ?
C40 H40 0.9500 . ?
C41 N61 1.454(8) . ?
C41 N57 1.461(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N57 N58 1.347(8) . ?
N58 N59 1.277(8) . ?
N59 N60 1.359(8) . ?
N61 N62 1.347(8) . ?
N62 N63 1.286(8) . ?
N63 N64 1.348(8) . ?
C42 N68 1.313(8) . ?
C42 N65 1.318(8) . ?
C42 H42 0.9500 . ?
C43 N72 1.314(8) . ?
C43 N69 1.326(8) . ?
C43 H43 0.9500 . ?
C44 N69 1.440(8) . ?
C44 N65 1.470(8) . ?
C44 H44B 0.9900 . ?
C44 H44A 0.9900 . ?
N65 N66 1.338(8) . ?
N66 N67 1.286(8) . ?
N67 N68 1.358(8) . ?
N69 N70 1.350(8) . ?
N70 N71 1.291(8) . ?
N71 N72 1.359(8) . ?
C45 N73 1.134(8) . ?
C45 C46 1.473(9) . ?
C46 C47 1.529(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.511(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.472(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N74 1.132(11) . ?
C50 N75 1.128(8) . ?
C50 C51 1.450(10) . ?
C51 C52 1.496(17) . ?
C51 C52A 1.72(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 C53 1.50(2) . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C52A C53A 1.50(4) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53 C54 1.44(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N76 1.19(3) . ?
C53A C54A 1.41(4) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A N76A 1.10(6) . ?
C55 N77 1.143(8) . ?
C55 C56 1.469(9) . ?
C56 C57 1.527(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.490(12) . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.471(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 N78 1.154(11) . ?
C60 N79 1.129(8) . ?
C60 C61 1.453(11) . ?
C61 C62 1.512(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.50(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.472(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N80 1.128(15) . ?
C65 N81 1.101(13) . ?
C65 C66 1.478(18) . ?
C66 C67 1.365(17) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.544(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.391(17) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 N82 1.140(14) . ?
C70 N83 1.06(3) . ?
C70 C71 1.46(3) . ?
C71 C72 1.47(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.69(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.51(3) . ?
C73 H73B 0.9900 . ?
C73 H73A 0.9900 . ?
C70A N83 1.22(3) . ?
C70A C71A 1.52(3) . ?
C71A C72A 1.43(3) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.35(3) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74 1.47(3) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74 N84 1.084(11) . ?
C75 N85 1.135(12) . ?
C75 C76 1.428(14) . ?
C76 C77 1.548(15) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.460(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.475(15) . ?
C78 H78B 0.9900 . ?
C78 H78A 0.9900 . ?
C79 N86 1.110(12) . ?
C80 N87 1.24(4) . ?
C80 C81 1.35(3) . ?
C81 C82 1.48(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.21(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.60(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 N88 1.01(6) . ?
C80A N87A 0.70(12) . ?
C80A C81A 1.58(8) . ?
C81A C82A 1.56(4) . ?
C81A H81D 0.9900 . ?
C81A H81C 0.9900 . ?
C82A C83A 1.50(4) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.43(4) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A N88A 1.22(6) . ?
B1 F4 1.306(11) . ?
B1 F2 1.333(13) . ?
B1 F1 1.340(11) . ?
B1 F3 1.360(13) . ?
B2 F8 1.360(10) . ?
B2 F7 1.364(13) . ?
B2 F6 1.369(11) . ?
B2 F5 1.383(12) . ?
B3 F10A 1.21(3) . ?
B3 F12A 1.30(5) . ?
B3 F9 1.360(9) . ?
B3 F10 1.374(11) . ?
B3 F11 1.377(11) . ?
B3 F12 1.381(12) . ?
B3 F11A 1.43(3) . ?
B4 F13 1.4018(9) . ?
B4 F14 1.4018(9) . ?
B4 F15 1.4018(9) . ?
B4 F16 1.4019(9) . ?
B4A F13A 1.4016(9) . ?
B4A F16A 1.4018(9) . ?
B4A F15A 1.4018(9) . ?
B4A F14A 1.4019(9) . ?
B5 F19 1.311(11) . ?
B5 F17 1.314(11) . ?
B5 F18 1.358(14) . ?
B5 F20 1.367(14) . ?
B6 F23A 1.20(7) . ?
B6 F22A 1.21(4) . ?
B6 F21 1.337(10) . ?
B6 F24A 1.34(4) . ?
B6 F23 1.339(13) . ?
B6 F24 1.369(11) . ?
B6 F22 1.375(11) . ?
B7 F28 1.271(14) . ?
B7 F25 1.362(13) . ?
B7 F27 1.374(17) . ?
B7 F26 1.377(18) . ?
B8 F32A 1.24(3) . ?
B8 F31 1.271(14) . ?
B8 F30 1.278(16) . ?
B8 F32 1.286(13) . ?
B8 F30A 1.37(4) . ?
B8 F29 1.429(16) . ?
B8 F31A 1.47(3) . ?
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 0.0(8) . . . . ?
N4 C1 N1 C3 175.1(6) . . . . ?
N5 C3 N1 C1 103.3(7) . . . . ?
N5 C3 N1 N2 -82.1(8) . . . . ?
C1 N1 N2 N3 -0.8(9) . . . . ?
C3 N1 N2 N3 -176.5(6) . . . . ?
N1 N2 N3 N4 1.3(10) . . . . ?
N1 C1 N4 N3 0.8(7) . . . . ?
N1 C1 N4 Fe1 -177.6(4) . . . . ?
N2 N3 N4 C1 -1.3(9) . . . . ?
N2 N3 N4 Fe1 177.2(6) . . . . ?
N8 C2 N5 N6 0.9(7) . . . . ?
N8 C2 N5 C3 176.7(5) . . . . ?
N1 C3 N5 C2 93.0(7) . . . . ?
N1 C3 N5 N6 -91.7(7) . . . . ?
C2 N5 N6 N7 -0.5(7) . . . . ?
C3 N5 N6 N7 -176.7(6) . . . . ?
N5 N6 N7 N8 -0.1(8) . . . . ?
N5 C2 N8 N7 -0.9(7) . . . . ?
N5 C2 N8 Fe2 -179.1(4) . . . 1_554 ?
N6 N7 N8 C2 0.6(7) . . . . ?
N6 N7 N8 Fe2 178.9(5) . . . 1_554 ?
N12 C4 N9 N10 -1.5(7) . . . . ?
N12 C4 N9 C6 -176.3(6) . . . . ?
N13 C6 N9 C4 -100.9(7) . . . . ?
N13 C6 N9 N10 84.7(8) . . . . ?
C4 N9 N10 N11 1.4(8) . . . . ?
C6 N9 N10 N11 176.9(6) . . . . ?
N9 N10 N11 N12 -0.9(9) . . . . ?
N9 C4 N12 N11 0.9(7) . . . . ?
N9 C4 N12 Fe1 -179.9(4) . . . . ?
N10 N11 N12 C4 0.0(8) . . . . ?
N10 N11 N12 Fe1 -179.3(5) . . . . ?
N16 C5 N13 N14 -0.3(7) . . . . ?
N16 C5 N13 C6 -175.1(5) . . . . ?
N9 C6 N13 C5 -84.4(8) . . . . ?
N9 C6 N13 N14 101.3(7) . . . . ?
C5 N13 N14 N15 -0.1(7) . . . . ?
C6 N13 N14 N15 175.4(5) . . . . ?
N13 N14 N15 N16 0.5(7) . . . . ?
N13 C5 N16 N15 0.6(6) . . . . ?
N13 C5 N16 Fe4 175.0(4) . . . 1_554 ?
N14 N15 N16 C5 -0.6(7) . . . . ?
N14 N15 N16 Fe4 -175.4(4) . . . 1_554 ?
N20 C7 N17 N18 -0.1(7) . . . . ?
N20 C7 N17 C9 173.5(5) . . . . ?
N21 C9 N17 C7 91.8(7) . . . . ?
N21 C9 N17 N18 -95.2(7) . . . . ?
C7 N17 N18 N19 0.3(8) . . . . ?
C9 N17 N18 N19 -174.1(6) . . . . ?
N17 N18 N19 N20 -0.3(8) . . . . ?
N17 C7 N20 N19 -0.1(7) . . . . ?
N17 C7 N20 Fe1 -176.4(4) . . . . ?
N18 N19 N20 C7 0.2(8) . . . . ?
N18 N19 N20 Fe1 177.1(5) . . . . ?
N24 C8 N21 N22 0.9(7) . . . . ?
N24 C8 N21 C9 172.8(6) . . . . ?
N17 C9 N21 N22 -91.6(7) . . . . ?
N17 C9 N21 C8 97.2(7) . . . . ?
C8 N21 N22 N23 -1.7(8) . . . . ?
C9 N21 N22 N23 -174.6(6) . . . . ?
N21 N22 N23 N24 2.0(9) . . . . ?
N21 C8 N24 N23 0.3(7) . . . . ?
N21 C8 N24 Fe4 178.3(4) . . . 1_564 ?
N22 N23 N24 C8 -1.4(8) . . . . ?
N22 N23 N24 Fe4 -179.8(5) . . . 1_564 ?
N28 C10 N25 N26 -1.3(8) . . . . ?
N28 C10 N25 C12 -177.0(6) . . . . ?
N29 C12 N25 C10 -93.2(8) . . . . ?
N29 C12 N25 N26 91.6(8) . . . . ?
C10 N25 N26 N27 1.8(9) . . . . ?
C12 N25 N26 N27 178.1(6) . . . . ?
N25 N26 N27 N28 -1.7(9) . . . . ?
N25 C10 N28 N27 0.3(7) . . . . ?
N25 C10 N28 Fe1 -179.4(4) . . . . ?
N26 N27 N28 C10 0.9(8) . . . . ?
N26 N27 N28 Fe1 -179.4(5) . . . . ?
N32 C11 N29 N30 0.1(7) . . . . ?
N32 C11 N29 C12 -173.5(6) . . . . ?
N25 C12 N29 C11 -102.6(7) . . . . ?
N25 C12 N29 N30 84.5(8) . . . . ?
C11 N29 N30 N31 0.4(8) . . . . ?
C12 N29 N30 N31 174.7(6) . . . . ?
N29 N30 N31 N32 -0.7(9) . . . . ?
N29 C11 N32 N31 -0.5(7) . . . . ?
N29 C11 N32 Fe2 177.0(4) . . . . ?
N30 N31 N32 C11 0.8(8) . . . . ?
N30 N31 N32 Fe2 -176.9(5) . . . . ?
C13 C14 C15 C16 69.7(9) . . . . ?
C14 C15 C16 C17 65.9(9) . . . . ?
C18 C19 C20 C21 -59.5(17) . . . . ?
C19 C20 C21 C22 -63.0(19) . . . . ?
C19 C20A C21A C22 -68(4) . . . . ?
C20A C21A C22 N36 162(5) . . . . ?
N40 C23 N37 N38 30(7) . . . . ?
N40 C23 N37 N38A -1.8(11) . . . . ?
N40 C23 N37 C25 -173.8(6) . . . . ?
N38 C23 N37 C25 156(7) . . . . ?
N41 C25 N37 N38 62(8) . . . . ?
N41 C25 N37 C23 -92.0(8) . . . . ?
N41 C25 N37 N38A 96.8(12) . . . . ?
C23 N37 N38 N39 -41(10) . . . . ?
C25 N37 N38 N39 159(5) . . . . ?
C25 N37 N38 C23 -160(6) . . . . ?
N37 N38 N39 N40 32(9) . . . . ?
C23 N38 N39 N40 7(4) . . . . ?
C23 N37 N38A N39A 2.1(15) . . . . ?
C25 N37 N38A N39A 175.1(9) . . . . ?
N37 N38A N39A N40 -1.7(18) . . . . ?
N37 C23 N40 N39A 0.8(9) . . . . ?
N37 C23 N40 N39 -5(5) . . . . ?
N38 C23 N40 N39 11(6) . . . . ?
N37 C23 N40 Fe2 179.2(4) . . . . ?
N38 C23 N40 Fe2 -165(4) . . . . ?
N38A N39A N40 C23 0.6(15) . . . . ?
N38A N39A N40 Fe2 -178.0(11) . . . . ?
N38 N39 N40 C23 -12(7) . . . . ?
N38 N39 N40 Fe2 164(4) . . . . ?
N44 C24 N41 N42 0.2(7) . . . . ?
N44 C24 N41 C25 -173.4(6) . . . . ?
N37 C25 N41 N42 90.3(8) . . . . ?
N37 C25 N41 C24 -96.9(7) . . . . ?
C24 N41 N42 N43 -1.0(9) . . . . ?
C25 N41 N42 N43 173.3(7) . . . . ?
N41 N42 N43 N44 1.5(10) . . . . ?
N41 C24 N44 N43 0.7(7) . . . . ?
N41 C24 N44 Fe3 178.8(4) . . . . ?
N42 N43 N44 C24 -1.3(9) . . . . ?
N42 N43 N44 Fe3 -179.7(6) . . . . ?
N48 C26 N45 N46 -0.2(8) . . . . ?
N48 C26 N45 C28 176.3(6) . . . . ?
N49 C28 N45 C26 100.2(8) . . . . ?
N49 C28 N45 N46 -83.7(8) . . . . ?
C26 N45 N46 N47 0.1(9) . . . . ?
C28 N45 N46 N47 -176.8(7) . . . . ?
N45 N46 N47 N48 0.1(10) . . . . ?
N45 C26 N48 N47 0.2(7) . . . . ?
N45 C26 N48 Fe2 -178.8(4) . . . . ?
N46 N47 N48 C26 -0.2(9) . . . . ?
N46 N47 N48 Fe2 179.0(6) . . . . ?
N52 C27 N49 N50 0.2(8) . . . . ?
N52 C27 N49 C28 174.7(6) . . . . ?
N45 C28 N49 C27 86.5(8) . . . . ?
N45 C28 N49 N50 -99.6(7) . . . . ?
C27 N49 N50 N51 -0.1(8) . . . . ?
C28 N49 N50 N51 -175.2(6) . . . . ?
N49 N50 N51 N52 0.0(8) . . . . ?
N49 C27 N52 N51 -0.2(7) . . . . ?
N49 C27 N52 Fe3 -176.0(4) . . . 1_565 ?
N50 N51 N52 C27 0.1(8) . . . . ?
N50 N51 N52 Fe3 176.3(5) . . . 1_565 ?
C29 C30 C31 C32 -68.3(10) . . . . ?
C30 C31 C32 C33 -65.8(11) . . . . ?
C34 C35 C36 C37 74.3(18) . . . . ?
N55 C34 C35A C36A 123(2) . . . . ?
C34 C35A C36A C37 -87(3) . . . . ?
C35A C36A C37 C38 -78(2) . . . . ?
C35 C36 C37 C38 -168.8(13) . . . . ?
C36A C37 C38 N56A -90(6) . . . . ?
C35A C34 N55 Fe2 -48(5) . . . . ?
N60 C39 N57 N58 -0.6(7) . . . . ?
N60 C39 N57 C41 -174.3(5) . . . . ?
N61 C41 N57 C39 -91.1(8) . . . . ?
N61 C41 N57 N58 95.8(7) . . . . ?
C39 N57 N58 N59 1.3(8) . . . . ?
C41 N57 N58 N59 175.6(6) . . . . ?
N57 N58 N59 N60 -1.4(8) . . . . ?
N57 C39 N60 N59 -0.2(7) . . . . ?
N57 C39 N60 Fe3 174.3(4) . . . . ?
N58 N59 N60 C39 1.1(8) . . . . ?
N58 N59 N60 Fe3 -173.6(5) . . . . ?
N64 C40 N61 N62 0.0(8) . . . . ?
N64 C40 N61 C41 -177.2(6) . . . . ?
N57 C41 N61 C40 -99.7(8) . . . . ?
N57 C41 N61 N62 83.4(8) . . . . ?
C40 N61 N62 N63 0.1(9) . . . . ?
C41 N61 N62 N63 177.6(6) . . . . ?
N61 N62 N63 N64 -0.1(9) . . . . ?
N61 C40 N64 N63 -0.1(7) . . . . ?
N61 C40 N64 Fe4 -179.9(4) . . . 1_554 ?
N62 N63 N64 C40 0.1(9) . . . . ?
N62 N63 N64 Fe4 179.9(5) . . . 1_554 ?
N68 C42 N65 N66 0.8(7) . . . . ?
N68 C42 N65 C44 175.2(6) . . . . ?
N69 C44 N65 C42 102.4(7) . . . . ?
N69 C44 N65 N66 -83.8(8) . . . . ?
C42 N65 N66 N67 -1.4(8) . . . . ?
C44 N65 N66 N67 -176.4(6) . . . . ?
N65 N66 N67 N68 1.4(9) . . . . ?
N65 C42 N68 N67 0.1(7) . . . . ?
N65 C42 N68 Fe3 -177.7(4) . . . . ?
N66 N67 N68 C42 -0.9(8) . . . . ?
N66 N67 N68 Fe3 177.0(5) . . . . ?
N72 C43 N69 N70 1.3(7) . . . . ?
N72 C43 N69 C44 174.5(5) . . . . ?
N65 C44 N69 C43 90.5(8) . . . . ?
N65 C44 N69 N70 -96.9(7) . . . . ?
C43 N69 N70 N71 -0.8(8) . . . . ?
C44 N69 N70 N71 -174.9(6) . . . . ?
N69 N70 N71 N72 0.1(8) . . . . ?
N69 C43 N72 N71 -1.2(7) . . . . ?
N69 C43 N72 Fe4 -177.0(4) . . . . ?
N70 N71 N72 C43 0.7(8) . . . . ?
N70 N71 N72 Fe4 176.8(5) . . . . ?
C45 C46 C47 C48 -72.9(9) . . . . ?
C46 C47 C48 C49 -60.9(9) . . . . ?
C50 C51 C52 C53 -73.7(16) . . . . ?
C50 C51 C52A C53A 174(2) . . . . ?
C51 C52 C53 C54 179.5(14) . . . . ?
C51 C52A C53A C54A 180(3) . . . . ?
C52A C53A C54A N76A -81(17) . . . . ?
C55 C56 C57 C58 74.7(8) . . . . ?
C56 C57 C58 C59 63.1(9) . . . . ?
C60 C61 C62 C63 58.4(13) . . . . ?
C61 C62 C63 C64 61.9(16) . . . . ?
C65 C66 C67 C68 -173.5(15) . . . . ?
C66 C67 C68 C69 -171.1(14) . . . . ?
N83 C70 C71 C72 22(18) . . . . ?
C70 C71 C72 C73 162(2) . . . . ?
C71 C72 C73 C74 161(2) . . . . ?
C70A C71A C72A C73A 163(3) . . . . ?
C71A C72A C73A C74 -21(5) . . . . ?
C72A C73A C74 N84 -111(6) . . . . ?
C72 C73 C74 N84 113(5) . . . . ?
C75 C76 C77 C78 -175.2(9) . . . . ?
C76 C77 C78 C79 -179.9(9) . . . . ?
C80 C81 C82 C83 83(9) . . . . ?
C81 C82 C83 C84 170(4) . . . . ?
C80A C81A C82A C83A -151(3) . . . . ?
C81A C82A C83A C84A -150(3) . . . . ?
