#------------------------------------------------------------------------------
#$Date: 2022-10-12 04:29:51 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/56/7245662.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_7245662
loop_
_publ_author_name
'Darii, Mariana'
'Mikosch, Annabel'
'van Leusen, Jan'
'Kravtsov, Victor Ch.'
'Dvornina, Elena G.'
'Clapco, Steliana T.'
'Ciloci, Alexandra'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine:
 synthesis, structures, magnetic and biological properties
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              29034
_journal_page_last               29047
_journal_paper_doi               10.1039/D2RA04868J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C94 H152 Fe7 N6 O37'
_chemical_formula_weight         2349.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.070(2)
_cell_angle_beta                 93.369(2)
_cell_angle_gamma                97.272(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6917(11)
_cell_length_b                   18.5226(17)
_cell_length_c                   24.683(2)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.32
_cell_volume                     5735.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            58376
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         18881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+9.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                14422
_reflns_number_total             18881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra04868j2.cif
_cod_data_source_block           am10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5735.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245662
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22477(5) 0.55352(3) 0.17245(2) 0.02032(15) Uani 1 1 d . . .
Fe2 Fe 0.33956(4) 0.46766(3) 0.23995(2) 0.01633(14) Uani 1 1 d . . .
Fe3 Fe 0.41831(5) 0.65350(3) 0.24455(2) 0.02281(15) Uani 1 1 d . . .
Fe4 Fe 0.06962(4) 0.42617(3) 0.24233(2) 0.01544(14) Uani 1 1 d . . .
Fe5 Fe 0.02253(4) 0.33484(3) 0.33920(2) 0.01609(14) Uani 1 1 d . . .
Fe6 Fe -0.14723(5) 0.18667(3) 0.28770(2) 0.01912(14) Uani 1 1 d . . .
Fe7 Fe 0.09518(5) 0.17181(3) 0.32119(2) 0.01934(15) Uani 1 1 d . . .
N1 N 0.5015(3) 0.44425(19) 0.25668(13) 0.0199(8) Uani 1 1 d . . .
N2 N 0.3181(2) 0.35855(18) 0.26522(13) 0.0166(7) Uani 1 1 d . . .
N3 N 0.2223(3) 0.24663(18) 0.29739(13) 0.0185(8) Uani 1 1 d . . .
N4 N 0.4115(3) 0.26213(19) 0.29369(14) 0.0218(8) Uani 1 1 d . . .
N5 N 0.2302(3) 0.11352(19) 0.33230(15) 0.0263(9) Uani 1 1 d . . .
N6 N 0.0881(3) 0.32890(18) 0.19251(13) 0.0182(8) Uani 1 1 d . . .
O1 O 0.3654(2) 0.56376(15) 0.21211(11) 0.0194(6) Uani 1 1 d . . .
O2 O 0.1947(2) 0.47224(14) 0.21889(11) 0.0179(6) Uani 1 1 d . . .
O3 O -0.0104(2) 0.23229(14) 0.31058(10) 0.0172(6) Uani 1 1 d . . .
O4 O -0.0555(2) 0.37148(15) 0.27642(11) 0.0185(6) Uani 1 1 d . . .
O5 O 0.1490(2) 0.35837(14) 0.29416(10) 0.0160(6) Uani 1 1 d . . .
O6 O 0.1650(2) 0.63193(17) 0.21855(13) 0.0309(8) Uani 1 1 d . . .
O7 O 0.2954(3) 0.70105(18) 0.26801(13) 0.0350(8) Uani 1 1 d . . .
O8 O 0.2729(2) 0.63445(17) 0.12376(13) 0.0315(8) Uani 1 1 d . . .
O9 O 0.4048(3) 0.70365(17) 0.17302(12) 0.0359(8) Uani 1 1 d . . .
O10 O 0.5274(3) 0.74893(17) 0.27329(13) 0.0355(8) Uani 1 1 d . . .
O11 O 0.5772(2) 0.65362(18) 0.23164(14) 0.0382(8) Uani 1 1 d . . .
O12 O 0.4449(2) 0.61781(16) 0.32028(12) 0.0295(7) Uani 1 1 d . . .
O13 O 0.3505(2) 0.50684(15) 0.31771(11) 0.0203(6) Uani 1 1 d . . .
O14 O 0.2727(2) 0.48763(16) 0.11304(11) 0.0244(7) Uani 1 1 d . . .
O15 O 0.3656(2) 0.42008(15) 0.16592(11) 0.0211(6) Uani 1 1 d . . .
O16 O 0.0625(2) 0.50510(15) 0.29967(11) 0.0214(7) Uani 1 1 d . . .
O17 O 0.0446(2) 0.43782(15) 0.37178(11) 0.0208(6) Uani 1 1 d . . .
O18 O 0.1186(2) 0.31638(15) 0.40368(11) 0.0207(6) Uani 1 1 d . . .
O19 O 0.1294(2) 0.19712(15) 0.40065(11) 0.0238(7) Uani 1 1 d . . .
O20 O -0.0999(2) 0.32142(16) 0.38699(11) 0.0233(7) Uani 1 1 d . . .
O21 O -0.2265(2) 0.24622(16) 0.33843(11) 0.0233(7) Uani 1 1 d . . .
O22 O 0.0019(2) 0.08351(15) 0.34758(12) 0.0261(7) Uani 1 1 d . . .
O23 O -0.1655(2) 0.10963(16) 0.34124(12) 0.0247(7) Uani 1 1 d . . .
O24 O 0.0744(2) 0.11815(15) 0.24740(12) 0.0244(7) Uani 1 1 d . . .
O25 O -0.1030(2) 0.10934(16) 0.23502(12) 0.0254(7) Uani 1 1 d . . .
O26 O -0.1725(2) 0.24936(16) 0.22091(11) 0.0243(7) Uani 1 1 d . . .
O27 O -0.2958(2) 0.16494(17) 0.24146(12) 0.0280(7) Uani 1 1 d . . .
O28 O 0.0788(2) 0.53474(16) 0.13566(12) 0.0267(7) Uani 1 1 d . . .
O29 O -0.0271(2) 0.45962(15) 0.18391(11) 0.0216(7) Uani 1 1 d . . .
O30 O 0.5625(3) 0.8498(3) 0.44798(18) 0.0684(12) Uani 1 1 d . . .
O31 O 0.3528(3) 0.8640(2) 0.41066(18) 0.0605(11) Uani 1 1 d . . .
O32 O 0.5553(4) 0.9539(2) 0.2841(2) 0.0777(14) Uani 1 1 d . . .
O33 O 0.5143(5) 0.9639(3) 0.1719(2) 0.0987(18) Uani 1 1 d . . .
O34 O 1.0177(3) 0.12672(19) 0.93225(14) 0.0482(10) Uani 1 1 d . . .
O35 O 0.8910(3) 0.20024(19) 1.00109(14) 0.0445(9) Uani 1 1 d . . .
O36 O 0.5462(3) 0.9186(3) 0.9875(2) 0.0713(13) Uani 1 1 d . . .
O37 O 0.7594(3) 0.9373(3) 0.9597(2) 0.0703(13) Uani 1 1 d . . .
C1 C 0.2041(4) 0.6900(3) 0.24464(19) 0.0312(11) Uani 1 1 d . . .
C2 C 0.1387(4) 0.7549(3) 0.2434(2) 0.0438(13) Uani 1 1 d . . .
C3 C 0.1281(9) 0.7851(5) 0.2994(3) 0.128(4) Uani 1 1 d . . .
H3A H 0.0781 0.8213 0.2983 0.192 Uiso 1 1 calc R . .
H3B H 0.1978 0.8083 0.3149 0.192 Uiso 1 1 calc R . .
H3C H 0.1013 0.7456 0.3218 0.192 Uiso 1 1 calc R . .
C4 C 0.0324(6) 0.7318(5) 0.2164(6) 0.176(6) Uani 1 1 d . . .
H4A H -0.0098 0.6999 0.2397 0.263 Uiso 1 1 calc R . .
H4B H 0.0395 0.7052 0.1817 0.263 Uiso 1 1 calc R . .
H4C H -0.0031 0.7748 0.2099 0.263 Uiso 1 1 calc R . .
C5 C 0.1969(8) 0.8125(5) 0.2106(4) 0.145(5) Uani 1 1 d . . .
H5A H 0.2112 0.7903 0.1752 0.217 Uiso 1 1 calc R . .
H5B H 0.2644 0.8327 0.2302 0.217 Uiso 1 1 calc R . .
H5C H 0.1528 0.8515 0.2050 0.217 Uiso 1 1 calc R . .
C6 C 0.3548(4) 0.6812(2) 0.12882(18) 0.0260(10) Uani 1 1 d . . .
C7 C 0.3969(4) 0.7128(3) 0.07695(19) 0.0321(11) Uani 1 1 d . . .
C8 C 0.3367(5) 0.6730(4) 0.0266(2) 0.0608(18) Uani 1 1 d . . .
H8A H 0.3682 0.6915 -0.0060 0.091 Uiso 1 1 calc R . .
H8B H 0.2619 0.6812 0.0260 0.091 Uiso 1 1 calc R . .
H8C H 0.3413 0.6206 0.0275 0.091 Uiso 1 1 calc R . .
C9 C 0.3824(6) 0.7936(3) 0.0783(3) 0.0668(19) Uani 1 1 d . . .
H9A H 0.4224 0.8191 0.1104 0.100 Uiso 1 1 calc R . .
H9B H 0.3067 0.7986 0.0800 0.100 Uiso 1 1 calc R . .
H9C H 0.4088 0.8148 0.0454 0.100 Uiso 1 1 calc R . .
C10 C 0.5142(4) 0.7049(4) 0.0769(2) 0.0567(17) Uani 1 1 d . . .
H10A H 0.5510 0.7277 0.1108 0.085 Uiso 1 1 calc R . .
H10B H 0.5446 0.7289 0.0459 0.085 Uiso 1 1 calc R . .
H10C H 0.5230 0.6531 0.0740 0.085 Uiso 1 1 calc R . .
C11 C 0.6010(4) 0.7172(3) 0.2550(2) 0.0382(13) Uani 1 1 d . . .
C12 C 0.7162(4) 0.7519(3) 0.2591(3) 0.0514(15) Uani 1 1 d . . .
C13 C 0.7456(5) 0.7645(4) 0.2010(3) 0.071(2) Uani 1 1 d . . .
H13A H 0.6997 0.7974 0.1848 0.107 Uiso 1 1 calc R . .
H13B H 0.7360 0.7178 0.1795 0.107 Uiso 1 1 calc R . .
H13C H 0.8201 0.7864 0.2013 0.107 Uiso 1 1 calc R . .
C14 C 0.7342(5) 0.8207(4) 0.2934(3) 0.084(2) Uani 1 1 d . . .
H14A H 0.6890 0.8552 0.2789 0.125 Uiso 1 1 calc R . .
H14B H 0.8091 0.8415 0.2936 0.125 Uiso 1 1 calc R . .
H14C H 0.7164 0.8109 0.3307 0.125 Uiso 1 1 calc R . .
C15 C 0.7828(5) 0.6971(4) 0.2837(3) 0.091(3) Uani 1 1 d . . .
H15A H 0.8575 0.7189 0.2885 0.136 Uiso 1 1 calc R . .
H15B H 0.7767 0.6531 0.2592 0.136 Uiso 1 1 calc R . .
H15C H 0.7570 0.6842 0.3190 0.136 Uiso 1 1 calc R . .
C16 C 0.4119(3) 0.5594(2) 0.34172(17) 0.0217(10) Uani 1 1 d . . .
C17 C 0.4533(4) 0.5499(2) 0.39982(17) 0.0279(11) Uani 1 1 d . . .
C18 C 0.4654(4) 0.6210(3) 0.43430(18) 0.0325(11) Uani 1 1 d . . .
H18A H 0.3957 0.6382 0.4364 0.049 Uiso 1 1 calc R . .
H18B H 0.5142 0.6575 0.4178 0.049 Uiso 1 1 calc R . .
H18C H 0.4941 0.6132 0.4710 0.049 Uiso 1 1 calc R . .
C19 C 0.5651(4) 0.5270(3) 0.3948(2) 0.0508(16) Uani 1 1 d . . .
H19A H 0.5974 0.5212 0.4311 0.076 Uiso 1 1 calc R . .
H19B H 0.6098 0.5646 0.3770 0.076 Uiso 1 1 calc R . .
H19C H 0.5593 0.4806 0.3731 0.076 Uiso 1 1 calc R . .
C20 C 0.3830(5) 0.4911(3) 0.4252(2) 0.0523(16) Uani 1 1 d . . .
H20A H 0.4128 0.4846 0.4619 0.078 Uiso 1 1 calc R . .
H20B H 0.3791 0.4453 0.4030 0.078 Uiso 1 1 calc R . .
H20C H 0.3114 0.5052 0.4273 0.078 Uiso 1 1 calc R . .
C21 C 0.3334(3) 0.4391(2) 0.12007(17) 0.0236(10) Uani 1 1 d . . .
C22 C 0.3789(4) 0.4049(3) 0.07038(18) 0.0334(12) Uani 1 1 d . . .
C23 C 0.4922(5) 0.4468(4) 0.0681(3) 0.0654(19) Uani 1 1 d . . .
H23A H 0.5263 0.4273 0.0369 0.098 Uiso 1 1 calc R . .
H23B H 0.5346 0.4409 0.1016 0.098 Uiso 1 1 calc R . .
H23C H 0.4872 0.4987 0.0643 0.098 Uiso 1 1 calc R . .
C24 C 0.3119(6) 0.4140(5) 0.0201(2) 0.093(3) Uani 1 1 d . . .
H24A H 0.3459 0.3964 -0.0118 0.139 Uiso 1 1 calc R . .
H24B H 0.3043 0.4657 0.0174 0.139 Uiso 1 1 calc R . .
H24C H 0.2415 0.3859 0.0218 0.139 Uiso 1 1 calc R . .
C25 C 0.3915(5) 0.3264(3) 0.0787(2) 0.0456(14) Uani 1 1 d . . .
H25A H 0.3211 0.2980 0.0799 0.068 Uiso 1 1 calc R . .
H25B H 0.4332 0.3232 0.1130 0.068 Uiso 1 1 calc R . .
H25C H 0.4284 0.3067 0.0485 0.068 Uiso 1 1 calc R . .
C26 C 0.0512(3) 0.4979(2) 0.34943(17) 0.0206(9) Uani 1 1 d . . .
C27 C 0.0442(4) 0.5669(2) 0.38476(18) 0.0291(11) Uani 1 1 d . . .
C28 C 0.1459(4) 0.6194(3) 0.3800(2) 0.0458(14) Uani 1 1 d . . .
H28A H 0.2069 0.5989 0.3964 0.069 Uiso 1 1 calc R . .
H28B H 0.1396 0.6663 0.3990 0.069 Uiso 1 1 calc R . .
H28C H 0.1564 0.6267 0.3416 0.069 Uiso 1 1 calc R . .
C29 C -0.0529(5) 0.5997(3) 0.3629(2) 0.0530(16) Uani 1 1 d . . .
H29A H -0.0461 0.6088 0.3245 0.080 Uiso 1 1 calc R . .
H29B H -0.0578 0.6456 0.3836 0.080 Uiso 1 1 calc R . .
H29C H -0.1174 0.5655 0.3666 0.080 Uiso 1 1 calc R . .
C30 C 0.0334(4) 0.5500(3) 0.44387(18) 0.0364(12) Uani 1 1 d . . .
H30A H -0.0302 0.5148 0.4467 0.055 Uiso 1 1 calc R . .
H30B H 0.0269 0.5950 0.4655 0.055 Uiso 1 1 calc R . .
H30C H 0.0964 0.5294 0.4575 0.055 Uiso 1 1 calc R . .
C31 C 0.1477(3) 0.2606(2) 0.42346(17) 0.0217(10) Uani 1 1 d . . .
C32 C 0.2145(4) 0.2689(2) 0.47781(17) 0.0272(11) Uani 1 1 d . . .
C33 C 0.3293(4) 0.2600(3) 0.4627(2) 0.0432(14) Uani 1 1 d . . .
H33A H 0.3769 0.2655 0.4958 0.065 Uiso 1 1 calc R . .
H33B H 0.3534 0.2975 0.4380 0.065 Uiso 1 1 calc R . .
H33C H 0.3300 0.2116 0.4448 0.065 Uiso 1 1 calc R . .
C34 C 0.1749(5) 0.2078(3) 0.5129(2) 0.0558(17) Uani 1 1 d . . .
H34A H 0.1020 0.2127 0.5221 0.084 Uiso 1 1 calc R . .
H34B H 0.2211 0.2105 0.5464 0.084 Uiso 1 1 calc R . .
H34C H 0.1761 0.1607 0.4930 0.084 Uiso 1 1 calc R . .
C35 C 0.2129(4) 0.3438(3) 0.50593(19) 0.0362(12) Uani 1 1 d . . .
H35A H 0.1398 0.3498 0.5142 0.054 Uiso 1 1 calc R . .
H35B H 0.2395 0.3815 0.4819 0.054 Uiso 1 1 calc R . .
H35C H 0.2584 0.3484 0.5398 0.054 Uiso 1 1 calc R . .
C36 C -0.1913(3) 0.2865(2) 0.38070(16) 0.0214(10) Uani 1 1 d . . .
C37 C -0.2625(3) 0.2935(3) 0.42798(17) 0.0271(10) Uani 1 1 d . . .
C38 C -0.2739(4) 0.3744(3) 0.4375(2) 0.0404(13) Uani 1 1 d . . .
H38A H -0.2032 0.4026 0.4443 0.061 Uiso 1 1 calc R . .
H38B H -0.3160 0.3811 0.4690 0.061 Uiso 1 1 calc R . .
H38C H -0.3099 0.3912 0.4052 0.061 Uiso 1 1 calc R . .
C39 C -0.3718(4) 0.2483(3) 0.41623(19) 0.0407(13) Uani 1 1 d . . .
H39A H -0.4084 0.2663 0.3846 0.061 Uiso 1 1 calc R . .
H39B H -0.4142 0.2527 0.4479 0.061 Uiso 1 1 calc R . .
H39C H -0.3628 0.1971 0.4087 0.061 Uiso 1 1 calc R . .
C40 C -0.2053(4) 0.2662(3) 0.47785(18) 0.0350(12) Uani 1 1 d . . .
H40A H -0.1977 0.2145 0.4711 0.053 Uiso 1 1 calc R . .
H40B H -0.2470 0.2720 0.5096 0.053 Uiso 1 1 calc R . .
H40C H -0.1347 0.2945 0.4847 0.053 Uiso 1 1 calc R . .
C41 C -0.0945(4) 0.0742(2) 0.35966(17) 0.0242(10) Uani 1 1 d . . .
C42 C -0.1255(4) 0.0178(3) 0.4006(2) 0.0343(12) Uani 1 1 d . . .
C43 C -0.0971(6) 0.0565(3) 0.4569(2) 0.0674(19) Uani 1 1 d . . .
H43A H -0.1384 0.0975 0.4613 0.101 Uiso 1 1 calc R . .
H43B H -0.0209 0.0747 0.4605 0.101 Uiso 1 1 calc R . .
H43C H -0.1139 0.0221 0.4849 0.101 Uiso 1 1 calc R . .
C44 C -0.0625(5) -0.0457(3) 0.3943(2) 0.0540(16) Uani 1 1 d . . .
H44A H -0.0875 -0.0832 0.4188 0.081 Uiso 1 1 calc R . .
H44B H 0.0131 -0.0289 0.4034 0.081 Uiso 1 1 calc R . .
H44C H -0.0723 -0.0662 0.3566 0.081 Uiso 1 1 calc R . .
C45 C -0.2447(5) -0.0077(4) 0.3952(3) 0.071(2) Uani 1 1 d . . .
H45A H -0.2836 0.0346 0.3992 0.107 Uiso 1 1 calc R . .
H45B H -0.2633 -0.0411 0.4237 0.107 Uiso 1 1 calc R . .
H45C H -0.2641 -0.0329 0.3594 0.107 Uiso 1 1 calc R . .
C46 C -0.0147(4) 0.0898(2) 0.22446(17) 0.0238(10) Uani 1 1 d . . .
C47 C -0.0149(4) 0.0253(2) 0.18353(18) 0.0272(10) Uani 1 1 d . . .
C48 C -0.0861(4) 0.0357(3) 0.1330(2) 0.0477(15) Uani 1 1 d . . .
H48A H -0.1578 0.0416 0.1437 0.072 Uiso 1 1 calc R . .
H48B H -0.0897 -0.0070 0.1075 0.072 Uiso 1 1 calc R . .
H48C H -0.0563 0.0793 0.1155 0.072 Uiso 1 1 calc R . .
C49 C -0.0622(5) -0.0422(3) 0.2110(2) 0.0465(14) Uani 1 1 d . . .
H49A H -0.0165 -0.0493 0.2431 0.070 Uiso 1 1 calc R . .
H49B H -0.0670 -0.0851 0.1855 0.070 Uiso 1 1 calc R . .
H49C H -0.1335 -0.0356 0.2219 0.070 Uiso 1 1 calc R . .
C50 C 0.0972(4) 0.0157(3) 0.1679(2) 0.0393(13) Uani 1 1 d . . .
H50A H 0.1274 0.0587 0.1499 0.059 Uiso 1 1 calc R . .
H50B H 0.0944 -0.0278 0.1431 0.059 Uiso 1 1 calc R . .
H50C H 0.1420 0.0100 0.2007 0.059 Uiso 1 1 calc R . .
C51 C -0.2640(3) 0.2132(2) 0.20974(17) 0.0251(10) Uani 1 1 d . . .
C52 C -0.3287(4) 0.2257(3) 0.15773(18) 0.0329(12) Uani 1 1 d . . .
C53 C -0.3107(4) 0.3053(3) 0.1449(2) 0.0433(14) Uani 1 1 d . . .
H53A H -0.3361 0.3352 0.1741 0.065 Uiso 1 1 calc R . .
H53B H -0.3499 0.3119 0.1105 0.065 Uiso 1 1 calc R . .
H53C H -0.2346 0.3203 0.1418 0.065 Uiso 1 1 calc R . .
C54 C -0.4473(4) 0.2001(3) 0.1639(2) 0.0439(14) Uani 1 1 d . . .
H54A H -0.4567 0.1483 0.1714 0.066 Uiso 1 1 calc R . .
H54B H -0.4886 0.2070 0.1302 0.066 Uiso 1 1 calc R . .
H54C H -0.4722 0.2286 0.1940 0.066 Uiso 1 1 calc R . .
C55 C -0.2864(5) 0.1791(3) 0.11243(19) 0.0489(15) Uani 1 1 d . . .
H55A H -0.2095 0.1931 0.1112 0.073 Uiso 1 1 calc R . .
H55B H -0.3221 0.1871 0.0774 0.073 Uiso 1 1 calc R . .
H55C H -0.3006 0.1274 0.1198 0.073 Uiso 1 1 calc R . .
C56 C -0.0097(3) 0.5031(2) 0.14589(17) 0.0226(10) Uani 1 1 d . . .
C57 C -0.1046(3) 0.5155(3) 0.10766(18) 0.0299(11) Uani 1 1 d . . .
C58 C -0.0807(4) 0.5908(3) 0.0845(2) 0.0545(17) Uani 1 1 d . . .
H58A H -0.0679 0.6284 0.1145 0.082 Uiso 1 1 calc R . .
H58B H -0.1417 0.6001 0.0608 0.082 Uiso 1 1 calc R . .
H58C H -0.0175 0.5920 0.0635 0.082 Uiso 1 1 calc R . .
C59 C -0.2048(4) 0.5131(3) 0.1376(2) 0.0540(16) Uani 1 1 d . . .
H59A H -0.2197 0.4656 0.1531 0.081 Uiso 1 1 calc R . .
H59B H -0.2644 0.5205 0.1123 0.081 Uiso 1 1 calc R . .
H59C H -0.1956 0.5517 0.1669 0.081 Uiso 1 1 calc R . .
C60 C -0.1144(5) 0.4572(3) 0.0621(2) 0.0601(17) Uani 1 1 d . . .
H60A H -0.0477 0.4602 0.0438 0.090 Uiso 1 1 calc R . .
H60B H -0.1727 0.4644 0.0360 0.090 Uiso 1 1 calc R . .
H60C H -0.1291 0.4092 0.0769 0.090 Uiso 1 1 calc R . .
C61 C 0.5911(3) 0.4893(2) 0.25257(17) 0.0241(10) Uani 1 1 d . . .
H61 H 0.5870 0.5367 0.2404 0.029 Uiso 1 1 calc R . .
C62 C 0.6899(3) 0.4681(3) 0.26565(18) 0.0285(11) Uani 1 1 d . . .
H62 H 0.7526 0.5012 0.2626 0.034 Uiso 1 1 calc R . .
C63 C 0.6973(3) 0.3996(3) 0.28292(18) 0.0289(11) Uani 1 1 d . . .
H63 H 0.7648 0.3850 0.2924 0.035 Uiso 1 1 calc R . .
C64 C 0.6048(3) 0.3523(2) 0.28628(17) 0.0240(10) Uani 1 1 d . . .
H64 H 0.6074 0.3042 0.2974 0.029 Uiso 1 1 calc R . .
C65 C 0.5080(3) 0.3767(2) 0.27306(16) 0.0187(9) Uani 1 1 d . . .
C66 C 0.4047(3) 0.3298(2) 0.27731(16) 0.0185(9) Uani 1 1 d . . .
C67 C 0.3181(3) 0.2259(2) 0.30371(17) 0.0201(9) Uani 1 1 d . . .
C68 C 0.2141(3) 0.3142(2) 0.26864(16) 0.0151(9) Uani 1 1 d . . .
C69 C 0.3235(3) 0.1525(2) 0.32474(18) 0.0255(10) Uani 1 1 d . . .
C70 C 0.4196(4) 0.1259(3) 0.3343(2) 0.0393(13) Uani 1 1 d . . .
H70 H 0.4851 0.1545 0.3285 0.047 Uiso 1 1 calc R . .
C71 C 0.4176(4) 0.0566(3) 0.3524(3) 0.0517(16) Uani 1 1 d . . .
H71 H 0.4823 0.0370 0.3596 0.062 Uiso 1 1 calc R . .
C72 C 0.3216(4) 0.0159(3) 0.3600(3) 0.0526(16) Uani 1 1 d . . .
H72 H 0.3191 -0.0320 0.3723 0.063 Uiso 1 1 calc R . .
C73 C 0.2293(4) 0.0461(3) 0.3495(2) 0.0401(13) Uani 1 1 d . . .
H73 H 0.1629 0.0182 0.3546 0.048 Uiso 1 1 calc R . .
C74 C 0.1656(3) 0.2910(2) 0.21079(16) 0.0171(9) Uani 1 1 d . . .
C75 C 0.1974(3) 0.2349(2) 0.17955(17) 0.0226(10) Uani 1 1 d . . .
H75 H 0.2535 0.2098 0.1927 0.027 Uiso 1 1 calc R . .
C76 C 0.1467(4) 0.2156(2) 0.12881(17) 0.0279(11) Uani 1 1 d . . .
H76 H 0.1682 0.1774 0.1065 0.034 Uiso 1 1 calc R . .
C77 C 0.0643(4) 0.2525(2) 0.11073(18) 0.0300(11) Uani 1 1 d . . .
H77 H 0.0265 0.2391 0.0766 0.036 Uiso 1 1 calc R . .
C78 C 0.0387(3) 0.3089(2) 0.14334(17) 0.0255(10) Uani 1 1 d . . .
H78 H -0.0165 0.3351 0.1307 0.031 Uiso 1 1 calc R . .
C79 C 0.5214(5) 0.8264(4) 0.3936(3) 0.0602(17) Uani 1 1 d . . .
H79A H 0.5561 0.7845 0.3803 0.072 Uiso 1 1 calc R . .
H79B H 0.5370 0.8665 0.3691 0.072 Uiso 1 1 calc R . .
C80 C 0.4041(5) 0.8046(3) 0.3929(3) 0.0540(16) Uani 1 1 d . . .
H80A H 0.3761 0.7873 0.3556 0.065 Uiso 1 1 calc R . .
H80B H 0.3889 0.7640 0.4170 0.065 Uiso 1 1 calc R . .
C81 C 0.3939(6) 0.8896(4) 0.4642(3) 0.0665(19) Uani 1 1 d . . .
H81A H 0.3766 0.8510 0.4896 0.080 Uiso 1 1 calc R . .
H81B H 0.3595 0.9324 0.4759 0.080 Uiso 1 1 calc R . .
C82 C 0.5129(5) 0.9107(4) 0.4664(3) 0.0656(18) Uani 1 1 d . . .
H82A H 0.5303 0.9519 0.4431 0.079 Uiso 1 1 calc R . .
H82B H 0.5398 0.9267 0.5041 0.079 Uiso 1 1 calc R . .
C83 C 0.4610(6) 0.9212(5) 0.2570(3) 0.084(2) Uani 1 1 d . . .
H83A H 0.4055 0.9534 0.2625 0.100 Uiso 1 1 calc R . .
H83B H 0.4384 0.8749 0.2738 0.100 Uiso 1 1 calc R . .
C84 C 0.4658(11) 0.9063(7) 0.2013(4) 0.221(9) Uani 1 1 d . . .
H84A H 0.3923 0.8918 0.1852 0.266 Uiso 1 1 calc R . .
H84B H 0.5052 0.8639 0.1960 0.266 Uiso 1 1 calc R . .
C85 C 0.6158(7) 0.9928(5) 0.2011(4) 0.110(3) Uani 1 1 d . . .
H85A H 0.6649 0.9554 0.1997 0.132 Uiso 1 1 calc R . .
H85B H 0.6485 1.0359 0.1831 0.132 Uiso 1 1 calc R . .
C86 C 0.6012(7) 1.0134(5) 0.2569(3) 0.098(3) Uani 1 1 d . . .
H86A H 0.6710 1.0330 0.2755 0.117 Uiso 1 1 calc R . .
H86B H 0.5548 1.0525 0.2582 0.117 Uiso 1 1 calc R . .
C87 C 1.0427(5) 0.2028(3) 0.9462(2) 0.0499(15) Uani 1 1 d . . .
H87A H 1.0765 0.2273 0.9158 0.060 Uiso 1 1 calc R . .
H87B H 1.0938 0.2107 0.9785 0.060 Uiso 1 1 calc R . .
C88 C 0.9431(5) 0.2354(3) 0.9584(2) 0.0537(16) Uani 1 1 d . . .
H88A H 0.9618 0.2880 0.9688 0.064 Uiso 1 1 calc R . .
H88B H 0.8942 0.2305 0.9252 0.064 Uiso 1 1 calc R . .
C89 C 0.9663(5) 0.0921(3) 0.9751(2) 0.0456(14) Uani 1 1 d . . .
H89A H 1.0154 0.0975 1.0082 0.055 Uiso 1 1 calc R . .
H89B H 0.9479 0.0393 0.9650 0.055 Uiso 1 1 calc R . .
C90 C 0.8668(4) 0.1243(3) 0.9871(2) 0.0435(13) Uani 1 1 d . . .
H90A H 0.8158 0.1163 0.9548 0.052 Uiso 1 1 calc R . .
H90B H 0.8330 0.0998 1.0175 0.052 Uiso 1 1 calc R . .
C91 C 0.6720(5) 0.9335(4) 0.9203(3) 0.078(2) Uani 1 1 d . . .
H91A H 0.6524 0.8822 0.9061 0.093 Uiso 1 1 calc R . .
H91B H 0.6938 0.9628 0.8895 0.093 Uiso 1 1 calc R . .
C92 C 0.5784(5) 0.9602(4) 0.9429(3) 0.075(2) Uani 1 1 d . . .
H92A H 0.5961 1.0123 0.9553 0.090 Uiso 1 1 calc R . .
H92B H 0.5194 0.9559 0.9144 0.090 Uiso 1 1 calc R . .
C93 C 0.7260(5) 0.8969(4) 1.0049(3) 0.075(2) Uani 1 1 d . . .
H93A H 0.7858 0.9000 1.0329 0.090 Uiso 1 1 calc R . .
H93B H 0.7056 0.8449 0.9928 0.090 Uiso 1 1 calc R . .
C94 C 0.6335(5) 0.9263(4) 1.0288(3) 0.078(2) Uani 1 1 d . . .
H94A H 0.6121 0.8990 1.0607 0.093 Uiso 1 1 calc R . .
H94B H 0.6533 0.9783 1.0410 0.093 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
O2 Fe1 O1 82.90(11) . . ?
O2 Fe1 O28 91.89(12) . . ?
O1 Fe1 O28 174.75(12) . . ?
O2 Fe1 O14 91.96(12) . . ?
O1 Fe1 O14 91.76(11) . . ?
O28 Fe1 O14 87.80(12) . . ?
O2 Fe1 O8 173.41(12) . . ?
O1 Fe1 O8 91.87(12) . . ?
O28 Fe1 O8 93.28(12) . . ?
O14 Fe1 O8 84.16(13) . . ?
O2 Fe1 O6 98.46(12) . . ?
O1 Fe1 O6 96.25(12) . . ?
O28 Fe1 O6 85.09(13) . . ?
O14 Fe1 O6 167.55(12) . . ?
O8 Fe1 O6 86.06(13) . . ?
O2 Fe1 Fe2 41.82(8) . . ?
O1 Fe1 Fe2 43.15(8) . . ?
O28 Fe1 Fe2 131.65(9) . . ?
O14 Fe1 Fe2 82.18(8) . . ?
O8 Fe1 Fe2 132.02(9) . . ?
O6 Fe1 Fe2 110.16(9) . . ?
O2 Fe2 O1 85.24(11) . . ?
O2 Fe2 O13 102.18(12) . . ?
O1 Fe2 O13 93.41(11) . . ?
O2 Fe2 O15 92.14(11) . . ?
O1 Fe2 O15 90.75(11) . . ?
O13 Fe2 O15 165.36(11) . . ?
O2 Fe2 N2 96.57(12) . . ?
O1 Fe2 N2 175.25(12) . . ?
O13 Fe2 N2 90.50(12) . . ?
O15 Fe2 N2 84.80(12) . . ?
O2 Fe2 N1 170.22(13) . . ?
O1 Fe2 N1 101.04(12) . . ?
O13 Fe2 N1 85.05(12) . . ?
O15 Fe2 N1 80.38(12) . . ?
N2 Fe2 N1 76.60(12) . . ?
O2 Fe2 Fe1 43.46(8) . . ?
O1 Fe2 Fe1 43.94(8) . . ?
O13 Fe2 Fe1 111.30(8) . . ?
O15 Fe2 Fe1 81.22(8) . . ?
N2 Fe2 Fe1 136.43(9) . . ?
N1 Fe2 Fe1 139.83(9) . . ?
O1 Fe3 O7 107.47(13) . . ?
O1 Fe3 O12 95.86(12) . . ?
O7 Fe3 O12 91.46(13) . . ?
O1 Fe3 O9 92.55(12) . . ?
O7 Fe3 O9 87.68(14) . . ?
O12 Fe3 O9 171.40(12) . . ?
O1 Fe3 O11 99.51(13) . . ?
O7 Fe3 O11 152.73(14) . . ?
O12 Fe3 O11 89.64(13) . . ?
O9 Fe3 O11 87.23(14) . . ?
O1 Fe3 O10 161.49(13) . . ?
O7 Fe3 O10 90.92(14) . . ?
O12 Fe3 O10 85.48(12) . . ?
O9 Fe3 O10 85.98(12) . . ?
O11 Fe3 O10 62.01(13) . . ?
O1 Fe3 C11 130.77(16) . . ?
O7 Fe3 C11 121.61(17) . . ?
O12 Fe3 C11 87.05(15) . . ?
O9 Fe3 C11 86.12(15) . . ?
O11 Fe3 C11 31.26(15) . . ?
O10 Fe3 C11 30.75(15) . . ?
O2 Fe4 O16 92.38(12) . . ?
O2 Fe4 O29 96.19(11) . . ?
O16 Fe4 O29 99.04(12) . . ?
O2 Fe4 O4 172.31(11) . . ?
O16 Fe4 O4 85.99(11) . . ?
O29 Fe4 O4 91.49(11) . . ?
O2 Fe4 O5 93.64(11) . . ?
O16 Fe4 O5 95.36(11) . . ?
O29 Fe4 O5 162.17(11) . . ?
O4 Fe4 O5 79.05(10) . . ?
O2 Fe4 N6 89.91(12) . . ?
O16 Fe4 N6 169.13(12) . . ?
O29 Fe4 N6 91.26(12) . . ?
O4 Fe4 N6 90.33(12) . . ?
O5 Fe4 N6 73.88(11) . . ?
O3 Fe5 O4 92.84(11) . . ?
O3 Fe5 O20 90.34(11) . . ?
O4 Fe5 O20 97.11(11) . . ?
O3 Fe5 O17 175.08(11) . . ?
O4 Fe5 O17 87.31(11) . . ?
O20 Fe5 O17 84.76(11) . . ?
O3 Fe5 O18 96.77(11) . . ?
O4 Fe5 O18 169.11(12) . . ?
O20 Fe5 O18 87.98(12) . . ?
O17 Fe5 O18 83.56(11) . . ?
O3 Fe5 O5 95.19(11) . . ?
O4 Fe5 O5 82.79(11) . . ?
O20 Fe5 O5 174.46(11) . . ?
O17 Fe5 O5 89.71(11) . . ?
O18 Fe5 O5 91.22(11) . . ?
O3 Fe6 O23 100.27(11) . . ?
O3 Fe6 O21 96.48(11) . . ?
O23 Fe6 O21 86.06(12) . . ?
O3 Fe6 O25 97.52(12) . . ?
O23 Fe6 O25 87.25(12) . . ?
O21 Fe6 O25 165.36(12) . . ?
O3 Fe6 O26 97.45(11) . . ?
O23 Fe6 O26 162.12(11) . . ?
O21 Fe6 O26 94.35(12) . . ?
O25 Fe6 O26 88.08(12) . . ?
O3 Fe6 O27 159.20(12) . . ?
O23 Fe6 O27 100.53(12) . . ?
O21 Fe6 O27 84.62(11) . . ?
O25 Fe6 O27 83.82(11) . . ?
O26 Fe6 O27 61.78(11) . . ?
O3 Fe6 C51 128.48(14) . . ?
O23 Fe6 C51 131.18(14) . . ?
O21 Fe6 C51 90.37(13) . . ?
O25 Fe6 C51 84.28(13) . . ?
O26 Fe6 C51 31.03(13) . . ?
O27 Fe6 C51 30.78(13) . . ?
O3 Fe7 O19 97.72(12) . . ?
O3 Fe7 O24 97.13(12) . . ?
O19 Fe7 O24 163.00(12) . . ?
O3 Fe7 O22 98.31(12) . . ?
O19 Fe7 O22 83.96(12) . . ?
O24 Fe7 O22 85.76(12) . . ?
O3 Fe7 N3 96.03(12) . . ?
O19 Fe7 N3 93.72(12) . . ?
O24 Fe7 N3 92.89(12) . . ?
O22 Fe7 N3 165.65(12) . . ?
O3 Fe7 N5 173.14(13) . . ?
O19 Fe7 N5 81.51(13) . . ?
O24 Fe7 N5 84.71(13) . . ?
O22 Fe7 N5 88.40(13) . . ?
N3 Fe7 N5 77.25(13) . . ?
C61 N1 C65 119.0(4) . . ?
C61 N1 Fe2 126.9(3) . . ?
C65 N1 Fe2 114.1(3) . . ?
C66 N2 C68 118.9(3) . . ?
C66 N2 Fe2 116.4(3) . . ?
C68 N2 Fe2 124.7(2) . . ?
C67 N3 C68 116.9(3) . . ?
C67 N3 Fe7 115.5(3) . . ?
C68 N3 Fe7 127.2(2) . . ?
C67 N4 C66 113.6(3) . . ?
C69 N5 C73 118.9(4) . . ?
C69 N5 Fe7 114.3(3) . . ?
C73 N5 Fe7 126.6(3) . . ?
C78 N6 C74 118.4(4) . . ?
C78 N6 Fe4 125.9(3) . . ?
C74 N6 Fe4 115.2(3) . . ?
Fe3 O1 Fe2 132.53(15) . . ?
Fe3 O1 Fe1 117.89(14) . . ?
Fe2 O1 Fe1 92.91(11) . . ?
Fe4 O2 Fe2 132.32(15) . . ?
Fe4 O2 Fe1 132.36(15) . . ?
Fe2 O2 Fe1 94.72(12) . . ?
Fe7 O3 Fe6 116.87(14) . . ?
Fe7 O3 Fe5 117.30(13) . . ?
Fe6 O3 Fe5 124.42(14) . . ?
Fe5 O4 Fe4 98.89(11) . . ?
C68 O5 Fe5 131.8(2) . . ?
C68 O5 Fe4 115.5(2) . . ?
Fe5 O5 Fe4 94.14(10) . . ?
C1 O6 Fe1 134.9(3) . . ?
C1 O7 Fe3 124.4(3) . . ?
C6 O8 Fe1 129.7(3) . . ?
C6 O9 Fe3 130.1(3) . . ?
C11 O10 Fe3 87.7(3) . . ?
C11 O11 Fe3 91.8(3) . . ?
C16 O12 Fe3 132.3(3) . . ?
C16 O13 Fe2 130.5(3) . . ?
C21 O14 Fe1 125.7(3) . . ?
C21 O15 Fe2 126.0(3) . . ?
C26 O16 Fe4 127.2(3) . . ?
C26 O17 Fe5 130.7(3) . . ?
C31 O18 Fe5 134.8(3) . . ?
C31 O19 Fe7 126.3(3) . . ?
C36 O20 Fe5 133.3(3) . . ?
C36 O21 Fe6 129.3(3) . . ?
C41 O22 Fe7 132.1(3) . . ?
C41 O23 Fe6 126.4(3) . . ?
C46 O24 Fe7 125.3(3) . . ?
C46 O25 Fe6 133.5(3) . . ?
C51 O26 Fe6 90.7(3) . . ?
C51 O27 Fe6 89.6(2) . . ?
C56 O28 Fe1 136.8(3) . . ?
C56 O29 Fe4 132.3(3) . . ?
C82 O30 C79 109.3(5) . . ?
C80 O31 C81 109.7(5) . . ?
C83 O32 C86 111.4(6) . . ?
C84 O33 C85 107.8(7) . . ?
C89 O34 C87 109.6(4) . . ?
C90 O35 C88 109.8(4) . . ?
C92 O36 C94 108.6(5) . . ?
C91 O37 C93 108.8(5) . . ?
O7 C1 O6 124.8(4) . . ?
O7 C1 C2 117.6(4) . . ?
O6 C1 C2 117.4(4) . . ?
C4 C2 C3 109.7(8) . . ?
C4 C2 C5 108.5(8) . . ?
C3 C2 C5 110.2(7) . . ?
C4 C2 C1 110.4(5) . . ?
C3 C2 C1 110.5(5) . . ?
C5 C2 C1 107.6(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O9 C6 O8 125.1(4) . . ?
O9 C6 C7 117.3(4) . . ?
O8 C6 C7 117.6(4) . . ?
C10 C7 C8 110.4(5) . . ?
C10 C7 C9 109.7(5) . . ?
C8 C7 C9 109.8(5) . . ?
C10 C7 C6 107.9(4) . . ?
C8 C7 C6 110.8(4) . . ?
C9 C7 C6 108.2(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C11 O11 118.4(4) . . ?
O10 C11 C12 122.6(5) . . ?
O11 C11 C12 119.0(5) . . ?
O10 C11 Fe3 61.6(2) . . ?
O11 C11 Fe3 56.9(2) . . ?
C12 C11 Fe3 175.8(4) . . ?
C14 C12 C11 113.0(5) . . ?
C14 C12 C13 111.1(6) . . ?
C11 C12 C13 106.2(5) . . ?
C14 C12 C15 109.1(6) . . ?
C11 C12 C15 107.5(5) . . ?
C13 C12 C15 109.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O12 C16 O13 124.7(4) . . ?
O12 C16 C17 117.8(4) . . ?
O13 C16 C17 117.4(4) . . ?
C20 C17 C18 111.1(4) . . ?
C20 C17 C16 111.0(4) . . ?
C18 C17 C16 111.7(4) . . ?
C20 C17 C19 109.8(4) . . ?
C18 C17 C19 107.9(4) . . ?
C16 C17 C19 105.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O15 C21 O14 124.7(4) . . ?
O15 C21 C22 116.6(4) . . ?
O14 C21 C22 118.6(4) . . ?
C24 C22 C25 112.8(5) . . ?
C24 C22 C21 110.3(4) . . ?
C25 C22 C21 110.3(4) . . ?
C24 C22 C23 110.6(5) . . ?
C25 C22 C23 107.2(5) . . ?
C21 C22 C23 105.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O16 C26 O17 124.7(4) . . ?
O16 C26 C27 117.1(4) . . ?
O17 C26 C27 118.3(4) . . ?
C30 C27 C26 111.1(4) . . ?
C30 C27 C29 110.2(4) . . ?
C26 C27 C29 107.3(4) . . ?
C30 C27 C28 109.5(4) . . ?
C26 C27 C28 108.1(4) . . ?
C29 C27 C28 110.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O18 C31 O19 124.5(4) . . ?
O18 C31 C32 119.0(4) . . ?
O19 C31 C32 116.5(4) . . ?
C34 C32 C35 112.3(4) . . ?
C34 C32 C31 109.3(4) . . ?
C35 C32 C31 111.1(4) . . ?
C34 C32 C33 109.2(4) . . ?
C35 C32 C33 109.7(4) . . ?
C31 C32 C33 105.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O20 C36 O21 124.3(4) . . ?
O20 C36 C37 116.1(4) . . ?
O21 C36 C37 119.6(4) . . ?
C36 C37 C39 111.8(4) . . ?
C36 C37 C38 107.4(4) . . ?
C39 C37 C38 110.5(4) . . ?
C36 C37 C40 107.0(4) . . ?
C39 C37 C40 109.7(4) . . ?
C38 C37 C40 110.3(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O23 C41 O22 124.4(4) . . ?
O23 C41 C42 117.9(4) . . ?
O22 C41 C42 117.7(4) . . ?
C44 C42 C41 110.6(4) . . ?
C44 C42 C45 111.2(5) . . ?
C41 C42 C45 111.1(4) . . ?
C44 C42 C43 109.2(5) . . ?
C41 C42 C43 106.1(4) . . ?
C45 C42 C43 108.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O25 C46 O24 124.5(4) . . ?
O25 C46 C47 117.8(4) . . ?
O24 C46 C47 117.6(4) . . ?
C46 C47 C50 111.8(4) . . ?
C46 C47 C49 106.5(4) . . ?
C50 C47 C49 109.4(4) . . ?
C46 C47 C48 109.3(4) . . ?
C50 C47 C48 110.5(4) . . ?
C49 C47 C48 109.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O27 C51 O26 117.8(4) . . ?
O27 C51 C52 122.1(4) . . ?
O26 C51 C52 120.0(4) . . ?
O27 C51 Fe6 59.6(2) . . ?
O26 C51 Fe6 58.3(2) . . ?
C52 C51 Fe6 174.1(3) . . ?
C53 C52 C51 110.6(4) . . ?
C53 C52 C54 111.3(4) . . ?
C51 C52 C54 109.5(4) . . ?
C53 C52 C55 109.3(4) . . ?
C51 C52 C55 105.5(4) . . ?
C54 C52 C55 110.4(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O28 C56 O29 125.8(4) . . ?
O28 C56 C57 116.3(4) . . ?
O29 C56 C57 117.9(4) . . ?
C60 C57 C59 111.8(5) . . ?
C60 C57 C56 107.0(4) . . ?
C59 C57 C56 110.9(4) . . ?
C60 C57 C58 109.4(4) . . ?
C59 C57 C58 109.0(4) . . ?
C56 C57 C58 108.5(4) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C62 121.3(4) . . ?
N1 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 120.2(4) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 118.7(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 118.6(4) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
N1 C65 C64 122.2(4) . . ?
N1 C65 C66 116.0(3) . . ?
C64 C65 C66 121.8(4) . . ?
N2 C66 N4 127.2(4) . . ?
N2 C66 C65 116.9(4) . . ?
N4 C66 C65 115.9(3) . . ?
N3 C67 N4 128.5(4) . . ?
N3 C67 C69 116.6(4) . . ?
N4 C67 C69 114.9(4) . . ?
O5 C68 N2 107.1(3) . . ?
O5 C68 N3 111.8(3) . . ?
N2 C68 N3 112.7(3) . . ?
O5 C68 C74 109.0(3) . . ?
N2 C68 C74 109.0(3) . . ?
N3 C68 C74 107.2(3) . . ?
N5 C69 C70 122.3(4) . . ?
N5 C69 C67 115.9(4) . . ?
C70 C69 C67 121.7(4) . . ?
C71 C70 C69 118.2(5) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C73 118.6(5) . . ?
C71 C72 H72 120.7 . . ?
C73 C72 H72 120.7 . . ?
N5 C73 C72 122.1(5) . . ?
N5 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
N6 C74 C75 121.6(4) . . ?
N6 C74 C68 115.5(3) . . ?
C75 C74 C68 123.0(4) . . ?
C74 C75 C76 119.2(4) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C75 C76 C77 119.3(4) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 H76 120.3 . . ?
C78 C77 C76 118.2(4) . . ?
C78 C77 H77 120.9 . . ?
C76 C77 H77 120.9 . . ?
N6 C78 C77 123.1(4) . . ?
N6 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
O30 C79 C80 109.6(5) . . ?
O30 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
O30 C79 H79B 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
O31 C80 C79 110.6(5) . . ?
O31 C80 H80A 109.5 . . ?
C79 C80 H80A 109.5 . . ?
O31 C80 H80B 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
O31 C81 C82 111.3(5) . . ?
O31 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
O31 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
O30 C82 C81 109.6(5) . . ?
O30 C82 H82A 109.8 . . ?
C81 C82 H82A 109.8 . . ?
O30 C82 H82B 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
O32 C83 C84 115.4(7) . . ?
O32 C83 H83A 108.4 . . ?
C84 C83 H83A 108.4 . . ?
O32 C83 H83B 108.4 . . ?
C84 C83 H83B 108.4 . . ?
H83A C83 H83B 107.5 . . ?
C83 C84 O33 116.1(9) . . ?
C83 C84 H84A 108.3 . . ?
O33 C84 H84A 108.3 . . ?
C83 C84 H84B 108.3 . . ?
O33 C84 H84B 108.3 . . ?
H84A C84 H84B 107.4 . . ?
C86 C85 O33 111.2(7) . . ?
C86 C85 H85A 109.4 . . ?
O33 C85 H85A 109.4 . . ?
C86 C85 H85B 109.4 . . ?
O33 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
O32 C86 C85 111.4(7) . . ?
O32 C86 H86A 109.3 . . ?
C85 C86 H86A 109.3 . . ?
O32 C86 H86B 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
O34 C87 C88 110.2(5) . . ?
O34 C87 H87A 109.6 . . ?
C88 C87 H87A 109.6 . . ?
O34 C87 H87B 109.6 . . ?
C88 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
O35 C88 C87 111.1(5) . . ?
O35 C88 H88A 109.4 . . ?
C87 C88 H88A 109.4 . . ?
O35 C88 H88B 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
O34 C89 C90 111.2(4) . . ?
O34 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
O34 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
O35 C90 C89 110.4(4) . . ?
O35 C90 H90A 109.6 . . ?
C89 C90 H90A 109.6 . . ?
O35 C90 H90B 109.6 . . ?
C89 C90 H90B 109.6 . . ?
H90A C90 H90B 108.1 . . ?
O37 C91 C92 112.4(6) . . ?
O37 C91 H91A 109.1 . . ?
C92 C91 H91A 109.1 . . ?
O37 C91 H91B 109.1 . . ?
C92 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
O36 C92 C91 109.8(6) . . ?
O36 C92 H92A 109.7 . . ?
C91 C92 H92A 109.7 . . ?
O36 C92 H92B 109.7 . . ?
C91 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
O37 C93 C94 110.4(6) . . ?
O37 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
O37 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
O36 C94 C93 108.2(6) . . ?
O36 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O36 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
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 O2 1.954(3) . ?
Fe1 O1 1.967(3) . ?
Fe1 O28 1.996(3) . ?
Fe1 O14 2.028(3) . ?
Fe1 O8 2.028(3) . ?
Fe1 O6 2.045(3) . ?
Fe1 Fe2 2.8307(8) . ?
Fe2 O2 1.894(3) . ?
Fe2 O1 1.938(3) . ?
Fe2 O13 2.006(3) . ?
Fe2 O15 2.049(3) . ?
Fe2 N2 2.136(3) . ?
Fe2 N1 2.175(3) . ?
Fe3 O1 1.835(3) . ?
Fe3 O7 1.986(3) . ?
Fe3 O12 2.039(3) . ?
Fe3 O9 2.047(3) . ?
Fe3 O11 2.059(3) . ?
Fe3 O10 2.162(3) . ?
Fe3 C11 2.457(5) . ?
Fe4 O2 1.845(3) . ?
Fe4 O16 1.994(3) . ?
Fe4 O29 2.012(3) . ?
Fe4 O4 2.024(3) . ?
Fe4 O5 2.138(3) . ?
Fe4 N6 2.172(3) . ?
Fe5 O3 1.975(3) . ?
Fe5 O4 1.986(3) . ?
Fe5 O20 2.004(3) . ?
Fe5 O17 2.009(3) . ?
Fe5 O18 2.018(3) . ?
Fe5 O5 2.022(3) . ?
Fe6 O3 1.874(3) . ?
Fe6 O23 1.998(3) . ?
Fe6 O21 2.020(3) . ?
Fe6 O25 2.036(3) . ?
Fe6 O26 2.099(3) . ?
Fe6 O27 2.128(3) . ?
Fe6 C51 2.468(4) . ?
Fe7 O3 1.868(3) . ?
Fe7 O19 2.001(3) . ?
Fe7 O24 2.014(3) . ?
Fe7 O22 2.053(3) . ?
Fe7 N3 2.122(3) . ?
Fe7 N5 2.150(4) . ?
N1 C61 1.334(5) . ?
N1 C65 1.346(5) . ?
N2 C66 1.307(5) . ?
N2 C68 1.473(5) . ?
N3 C67 1.323(5) . ?
N3 C68 1.484(5) . ?
N4 C67 1.329(5) . ?
N4 C66 1.349(5) . ?
N5 C69 1.335(6) . ?
N5 C73 1.339(6) . ?
N6 C78 1.344(5) . ?
N6 C74 1.350(5) . ?
O5 C68 1.387(5) . ?
O6 C1 1.254(5) . ?
O7 C1 1.251(5) . ?
O8 C6 1.260(5) . ?
O9 C6 1.253(5) . ?
O10 C11 1.257(6) . ?
O11 C11 1.276(6) . ?
O12 C16 1.264(5) . ?
O13 C16 1.265(5) . ?
O14 C21 1.268(5) . ?
O15 C21 1.264(5) . ?
O16 C26 1.257(5) . ?
O17 C26 1.264(5) . ?
O18 C31 1.253(5) . ?
O19 C31 1.265(5) . ?
O20 C36 1.251(5) . ?
O21 C36 1.274(5) . ?
O22 C41 1.269(5) . ?
O23 C41 1.259(5) . ?
O24 C46 1.273(5) . ?
O25 C46 1.258(5) . ?
O26 C51 1.272(5) . ?
O27 C51 1.263(5) . ?
O28 C56 1.245(5) . ?
O29 C56 1.280(5) . ?
O30 C82 1.426(7) . ?
O30 C79 1.436(7) . ?
O31 C80 1.410(7) . ?
O31 C81 1.426(7) . ?
O32 C83 1.387(7) . ?
O32 C86 1.404(8) . ?
O33 C84 1.420(10) . ?
O33 C85 1.463(9) . ?
O34 C89 1.416(6) . ?
O34 C87 1.424(6) . ?
O35 C90 1.420(6) . ?
O35 C88 1.422(6) . ?
O36 C92 1.427(8) . ?
O36 C94 1.451(8) . ?
O37 C91 1.423(7) . ?
O37 C93 1.433(8) . ?
C1 C2 1.545(7) . ?
C2 C4 1.471(10) . ?
C2 C3 1.482(9) . ?
C2 C5 1.518(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.533(6) . ?
C7 C10 1.515(7) . ?
C7 C8 1.522(7) . ?
C7 C9 1.530(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(7) . ?
C12 C14 1.477(8) . ?
C12 C13 1.527(8) . ?
C12 C15 1.527(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(6) . ?
C17 C20 1.506(7) . ?
C17 C18 1.515(6) . ?
C17 C19 1.543(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.527(6) . ?
C22 C24 1.492(7) . ?
C22 C25 1.507(7) . ?
C22 C23 1.550(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(6) . ?
C27 C30 1.519(6) . ?
C27 C29 1.525(7) . ?
C27 C28 1.530(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(6) . ?
C32 C34 1.515(6) . ?
C32 C35 1.521(6) . ?
C32 C33 1.551(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.527(6) . ?
C37 C39 1.530(6) . ?
C37 C38 1.530(7) . ?
C37 C40 1.534(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.523(6) . ?
C42 C44 1.509(7) . ?
C42 C45 1.523(7) . ?
C42 C43 1.532(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.523(6) . ?
C47 C50 1.525(6) . ?
C47 C49 1.526(7) . ?
C47 C48 1.531(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.527(6) . ?
C52 C53 1.518(7) . ?
C52 C54 1.538(7) . ?
C52 C55 1.539(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.534(6) . ?
C57 C60 1.504(7) . ?
C57 C59 1.505(7) . ?
C57 C58 1.538(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.386(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.490(6) . ?
C67 C69 1.489(6) . ?
C68 C74 1.538(5) . ?
C69 C70 1.384(6) . ?
C70 C71 1.379(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(7) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.375(6) . ?
C75 C76 1.382(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.367(6) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.491(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.508(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.395(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.437(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.506(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.501(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.470(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.495(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
