#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:05:18 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062855.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_7062855
loop_
_publ_author_name
'Zhang, Hao'
'Chen, Feng-Yu'
'Liu, Zhi-Yong'
'Luo, Yu-Hui'
'Zhou, Zi-Lin'
'Jia, Xue-Meng'
'Wang, Xin'
'Yang, Yun-Qiong'
_publ_section_title
;
 Photocatalytic activation of peroxodisulfate using iron-containing MOFs
 synthesized by single-crystal-to-single-crystal transformation for
 ofloxacin degradation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21081
_journal_page_last               21090
_journal_paper_doi               10.1039/D3NJ03470D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C84 H60 Fe4 In2 N6 O38'
_chemical_formula_weight         2214.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.104(5)
_cell_length_b                   16.117(2)
_cell_length_c                   41.896(7)
_cell_measurement_reflns_used    5450
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.616
_cell_measurement_theta_min      2.332
_cell_volume                     21003(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1908
_diffrn_reflns_av_unetI/netI     0.2227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            90692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.333
_diffrn_reflns_theta_max         23.333
_diffrn_reflns_theta_min         0.972
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABA
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    0.700
_exptl_crystal_description       Block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.504
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         29981
_refine_ls_number_restraints     3134
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14815
_reflns_number_total             29981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03470d2.cif
_cod_data_source_block           y_sq
_cod_depositor_comments
'Adding full bibliography for 7062854--7062855.cif.'
_cod_database_code               7062855
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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 0.02439(4) -0.04078(10) 0.74139(4) 0.0222(4) Uani 0.6667 1 d . . P A 1
Fe2 Fe 0.05559(6) 0.03472(12) 0.81662(5) 0.0475(6) Uani 0.6667 1 d . . P A 1
In3 In -0.03600(5) 0.11600(10) 0.77915(4) 0.0333(5) Uani 0.3333 1 d . . P A 1
Fe4 Fe 0.28783(5) 0.38826(11) 0.52048(4) 0.0386(5) Uani 0.6667 1 d . . P B 1
Fe5 Fe 0.19741(6) 0.47631(12) 0.48399(5) 0.0444(6) Uani 0.6667 1 d . . P B 1
In6 In 0.22718(5) 0.54123(11) 0.56027(4) 0.0297(4) Uani 0.3333 1 d . . P B 1
In1 In 0.02439(4) -0.04078(10) 0.74139(4) 0.0222(4) Uani 0.3333 1 d . . P A 2
In2 In 0.05559(6) 0.03472(12) 0.81662(5) 0.0475(6) Uani 0.3333 1 d . . P A 2
In4 In 0.28783(5) 0.38826(11) 0.52048(4) 0.0386(5) Uani 0.3333 1 d . . P B 2
In5 In 0.19741(6) 0.47631(12) 0.48399(5) 0.0444(6) Uani 0.3333 1 d . . P B 2
Fe3 Fe -0.03600(5) 0.11600(10) 0.77915(4) 0.0333(5) Uani 0.6667 1 d . . P A 2
Fe6 Fe 0.22718(5) 0.54123(11) 0.56027(4) 0.0297(4) Uani 0.6667 1 d . . P B 2
C1 C 0.1361(6) 0.4726(13) 0.5448(6) 0.081(3) Uani 1 1 d D U . . .
C2 C 0.0983(3) 0.4224(8) 0.5570(3) 0.082(3) Uani 1 1 d DG U . . .
C3 C 0.0690(4) 0.3831(9) 0.5371(2) 0.085(3) Uani 1 1 d G U . . .
H3 H 0.074069 0.380728 0.515220 0.101 Uiso 1 1 calc R U . . .
C4 C 0.0321(4) 0.3474(8) 0.5498(3) 0.087(3) Uani 1 1 d G U . . .
H4 H 0.012490 0.321079 0.536430 0.104 Uiso 1 1 calc R U . . .
C5 C 0.0245(3) 0.3509(8) 0.5825(4) 0.084(3) Uani 1 1 d G U . . .
C6 C 0.0539(4) 0.3902(9) 0.6024(3) 0.084(3) Uani 1 1 d G U . . .
H6 H 0.048790 0.392567 0.624274 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0908(4) 0.4259(8) 0.5897(3) 0.085(3) Uani 1 1 d G U . . .
H7 H 0.110369 0.452217 0.603065 0.102 Uiso 1 1 calc R U . . .
C8 C -0.0053(7) 0.1177(14) 0.7078(5) 0.079(3) Uani 1 1 d D U . . .
C9 C -0.0084(4) 0.1794(8) 0.6799(3) 0.081(3) Uani 1 1 d DG U . . .
C10 C -0.0346(4) 0.2492(9) 0.6788(3) 0.084(3) Uani 1 1 d G U . . .
H10 H -0.050698 0.264361 0.696573 0.100 Uiso 1 1 calc R U . . .
C11 C -0.0367(4) 0.2965(7) 0.6511(4) 0.085(3) Uani 1 1 d G U . . .
H11 H -0.054159 0.343253 0.650327 0.101 Uiso 1 1 calc R U . . .
C12 C -0.0126(4) 0.2739(8) 0.6245(3) 0.085(3) Uani 1 1 d G U . . .
C13 C 0.0136(4) 0.2041(9) 0.6257(3) 0.085(3) Uani 1 1 d G U . . .
H13 H 0.029695 0.188934 0.607908 0.102 Uiso 1 1 calc R U . . .
C14 C 0.0157(4) 0.1568(7) 0.6534(3) 0.083(3) Uani 1 1 d G U . . .
H14 H 0.033157 0.110040 0.654154 0.099 Uiso 1 1 calc R U . . .
C15 C -0.1757(5) 0.4497(15) 0.5539(6) 0.087(4) Uani 1 1 d D U . . .
C16 C -0.1325(3) 0.4146(9) 0.5631(3) 0.082(3) Uani 1 1 d DG U . . .
C17 C -0.1315(3) 0.3380(8) 0.5784(3) 0.084(3) Uani 1 1 d G U . . .
H17 H -0.156671 0.307822 0.581090 0.101 Uiso 1 1 calc R U . . .
C18 C -0.0927(4) 0.3066(7) 0.5897(3) 0.084(3) Uani 1 1 d G U . . .
H18 H -0.092000 0.255442 0.599934 0.100 Uiso 1 1 calc R U . . .
C19 C -0.0550(3) 0.3518(9) 0.5857(3) 0.085(3) Uani 1 1 d G U . . .
C20 C -0.0561(3) 0.4283(8) 0.5704(3) 0.086(3) Uani 1 1 d G U . . .
H20 H -0.030837 0.458527 0.567781 0.103 Uiso 1 1 calc R U . . .
C21 C -0.0948(4) 0.4597(7) 0.5592(3) 0.085(3) Uani 1 1 d G U . . .
H21 H -0.095508 0.510908 0.548936 0.102 Uiso 1 1 calc R U . . .
C22 C 0.2589(7) 0.3780(14) 0.5917(5) 0.087(3) Uani 1 1 d D U . . .
C23 C 0.2597(4) 0.3283(8) 0.6218(3) 0.089(3) Uani 1 1 d DG U . . .
C24 C 0.2872(4) 0.2605(8) 0.6230(3) 0.091(3) Uani 1 1 d G U . . .
H24 H 0.303646 0.246398 0.605320 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2901(4) 0.2136(7) 0.6508(4) 0.091(3) Uani 1 1 d G U . . .
H25 H 0.308524 0.168196 0.651669 0.110 Uiso 1 1 calc R U . . .
C26 C 0.2655(5) 0.2346(9) 0.6773(3) 0.089(3) Uani 1 1 d G U . . .
C27 C 0.2380(4) 0.3025(9) 0.6760(3) 0.092(3) Uani 1 1 d G U . . .
H27 H 0.221563 0.316591 0.693767 0.110 Uiso 1 1 calc R U . . .
C28 C 0.2351(4) 0.3494(7) 0.6483(3) 0.091(3) Uani 1 1 d G U . . .
H28 H 0.216684 0.394794 0.647418 0.110 Uiso 1 1 calc R U . . .
C29 C 0.1117(6) 0.0423(15) 0.7570(6) 0.085(3) Uani 1 1 d D U . . .
C30 C 0.1508(3) 0.0842(9) 0.7444(3) 0.083(3) Uani 1 1 d DG U . . .
C31 C 0.1574(4) 0.0848(8) 0.7116(3) 0.088(3) Uani 1 1 d G U . . .
H31 H 0.136441 0.063831 0.697958 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1954(4) 0.1168(9) 0.6991(2) 0.089(3) Uani 1 1 d G U . . .
H32 H 0.199761 0.117238 0.677116 0.106 Uiso 1 1 calc R U . . .
C33 C 0.2267(3) 0.1482(8) 0.7194(3) 0.087(3) Uani 1 1 d G U . . .
C34 C 0.2201(4) 0.1476(8) 0.7522(3) 0.090(3) Uani 1 1 d G U . . .
H34 H 0.241090 0.168643 0.765810 0.107 Uiso 1 1 calc R U . . .
C35 C 0.1822(4) 0.1156(9) 0.7647(2) 0.085(3) Uani 1 1 d G U . . .
H35 H 0.177770 0.115237 0.786653 0.102 Uiso 1 1 calc R U . . .
C36 C 0.4253(6) 0.0475(15) 0.7466(6) 0.088(3) Uani 1 1 d D U . . .
C37 C 0.3836(3) 0.0799(9) 0.7345(3) 0.087(3) Uani 1 1 d DG U . . .
C38 C 0.3461(4) 0.0334(6) 0.7364(3) 0.089(3) Uani 1 1 d G U . . .
H38 H 0.347200 -0.021640 0.743066 0.107 Uiso 1 1 calc R U . . .
C39 C 0.3069(3) 0.0691(8) 0.7284(3) 0.090(3) Uani 1 1 d G U . . .
H39 H 0.281743 0.037932 0.729662 0.108 Uiso 1 1 calc R U . . .
C40 C 0.3052(3) 0.1513(9) 0.7184(3) 0.088(3) Uani 1 1 d G U . . .
C41 C 0.3427(4) 0.1978(6) 0.7165(3) 0.089(3) Uani 1 1 d G U . . .
H41 H 0.341610 0.252763 0.709819 0.107 Uiso 1 1 calc R U . . .
C42 C 0.3819(3) 0.1621(8) 0.7245(3) 0.089(3) Uani 1 1 d G U . . .
H42 H 0.407068 0.193192 0.723222 0.106 Uiso 1 1 calc R U . . .
C43 C -0.0347(8) 0.0461(15) 0.8502(5) 0.095(3) Uani 1 1 d D U . . .
C44 C -0.0630(5) 0.0318(8) 0.8780(3) 0.096(3) Uani 1 1 d DG U . . .
C45 C -0.1067(5) 0.0156(8) 0.8751(3) 0.096(3) Uani 1 1 d G U . . .
H45 H -0.118881 0.008501 0.854994 0.115 Uiso 1 1 calc R U . . .
C46 C -0.1323(4) 0.0100(8) 0.9022(3) 0.097(3) Uani 1 1 d DG U . . .
H46 H -0.161521 -0.000763 0.900289 0.117 Uiso 1 1 calc R U . . .
C47 C -0.1141(4) 0.0207(8) 0.9323(3) 0.098(3) Uani 1 1 d G U . . .
C48 C -0.0704(4) 0.0368(8) 0.9352(3) 0.097(3) Uani 1 1 d DG U . . .
H48 H -0.058205 0.043912 0.955249 0.117 Uiso 1 1 calc R U . . .
C49 C -0.0448(3) 0.0424(8) 0.9080(4) 0.097(3) Uani 1 1 d G U . . .
H49 H -0.015565 0.053176 0.909954 0.117 Uiso 1 1 calc R U . . .
C50 C -0.2164(8) -0.2881(14) 0.9881(6) 0.094(3) Uani 1 1 d . U . . .
C51 C -0.1968(5) -0.2024(7) 0.9812(3) 0.092(3) Uani 1 1 d G U . . .
C52 C -0.2192(4) -0.1296(9) 0.9875(3) 0.095(3) Uani 1 1 d G U . . .
H52 H -0.246486 -0.131926 0.996509 0.114 Uiso 1 1 calc R U . . .
C53 C -0.2008(5) -0.0532(7) 0.9803(4) 0.097(3) Uani 1 1 d G U . . .
H53 H -0.215822 -0.004494 0.984468 0.116 Uiso 1 1 calc R U . . .
C54 C -0.1600(5) -0.0497(7) 0.9668(3) 0.095(3) Uani 1 1 d G U . . .
C55 C -0.1376(4) -0.1225(9) 0.9606(3) 0.095(3) Uani 1 1 d G U . . .
H55 H -0.110297 -0.120088 0.951542 0.115 Uiso 1 1 calc R U . . .
C56 C -0.1560(4) -0.1988(7) 0.9678(3) 0.091(3) Uani 1 1 d G U . . .
H56 H -0.140960 -0.247521 0.963583 0.109 Uiso 1 1 calc R U . . .
C57 C -0.1951(5) 0.3370(14) 1.0081(4) 0.093(3) Uani 1 1 d . U . . .
C58 C -0.1814(3) 0.2554(6) 0.9962(3) 0.094(3) Uani 1 1 d G U . . .
C59 C -0.1669(4) 0.2484(6) 0.9649(2) 0.095(3) Uani 1 1 d G U . . .
H59 H -0.167193 0.294531 0.951571 0.113 Uiso 1 1 calc R U . . .
C60 C -0.1521(5) 0.1726(7) 0.9536(2) 0.095(3) Uani 1 1 d DG U . . .
H60 H -0.142451 0.167950 0.932655 0.114 Uiso 1 1 calc R U . . .
C61 C -0.1517(5) 0.1037(6) 0.9735(3) 0.096(3) Uani 1 1 d G U . . .
C62 C -0.1662(5) 0.1106(7) 1.0048(2) 0.097(3) Uani 1 1 d DG U . . .
H62 H -0.165937 0.064503 1.018163 0.116 Uiso 1 1 calc R U . . .
C63 C -0.1810(4) 0.1864(7) 1.0161(2) 0.096(3) Uani 1 1 d G U . . .
H63 H -0.190679 0.191084 1.037079 0.116 Uiso 1 1 calc R U . . .
C64 C 0.2873(7) 0.4702(14) 0.4521(5) 0.088(3) Uani 1 1 d D U . . .
C65 C 0.3143(4) 0.4923(8) 0.4250(3) 0.088(3) Uani 1 1 d DG U . . .
C66 C 0.2972(3) 0.5396(8) 0.4003(4) 0.090(3) Uani 1 1 d G U . . .
H66 H 0.269073 0.558672 0.401588 0.108 Uiso 1 1 calc R U . . .
C67 C 0.3222(5) 0.5583(8) 0.3738(3) 0.092(3) Uani 1 1 d G U . . .
H67 H 0.310770 0.589895 0.357273 0.111 Uiso 1 1 calc R U . . .
C68 C 0.3643(4) 0.5297(8) 0.3719(3) 0.093(3) Uani 1 1 d G U . . .
C69 C 0.3814(4) 0.4824(8) 0.3966(4) 0.092(3) Uani 1 1 d G U . . .
H69 H 0.409578 0.463327 0.395319 0.111 Uiso 1 1 calc R U . . .
C70 C 0.3564(5) 0.4637(7) 0.4231(3) 0.091(3) Uani 1 1 d G U . . .
H70 H 0.367880 0.432103 0.439634 0.109 Uiso 1 1 calc R U . . .
C71 C 0.4439(7) 0.8540(11) 0.3015(4) 0.082(3) Uani 1 1 d D U . . .
C72 C 0.4295(4) 0.7709(6) 0.3137(3) 0.092(3) Uani 1 1 d DG U . . .
C73 C 0.4317(5) 0.7059(8) 0.2920(2) 0.090(3) Uani 1 1 d G U . . .
H73 H 0.441535 0.715482 0.271353 0.108 Uiso 1 1 calc R U . . .
C74 C 0.4191(5) 0.6266(7) 0.3011(3) 0.094(3) Uani 1 1 d G U . . .
H74 H 0.420519 0.583112 0.286517 0.112 Uiso 1 1 calc R U . . .
C75 C 0.4044(5) 0.6123(6) 0.3319(4) 0.093(3) Uani 1 1 d G U . . .
C76 C 0.4022(5) 0.6773(9) 0.3537(3) 0.090(3) Uani 1 1 d G U . . .
H76 H 0.392368 0.667701 0.374286 0.108 Uiso 1 1 calc R U . . .
C77 C 0.4148(5) 0.7566(7) 0.3446(3) 0.090(3) Uani 1 1 d G U . . .
H77 H 0.413384 0.800071 0.359123 0.108 Uiso 1 1 calc R U . . .
C78 C 0.4645(6) 0.2214(11) 0.3091(6) 0.099(3) Uani 1 1 d D U . . .
C79 C 0.4456(4) 0.3033(6) 0.3156(4) 0.094(3) Uani 1 1 d DG U . . .
C80 C 0.4708(3) 0.3745(7) 0.3160(4) 0.097(3) Uani 1 1 d DG U . . .
H80 H 0.499910 0.371246 0.311194 0.116 Uiso 1 1 calc R U . . .
C81 C 0.4524(4) 0.4506(6) 0.3236(3) 0.097(3) Uani 1 1 d G U . . .
H81 H 0.469274 0.498291 0.323864 0.117 Uiso 1 1 calc R U . . .
C82 C 0.4089(5) 0.4556(7) 0.3307(3) 0.095(3) Uani 1 1 d G U . . .
C83 C 0.3836(3) 0.3843(9) 0.3303(3) 0.096(3) Uani 1 1 d G U . . .
H83 H 0.354501 0.387632 0.335110 0.115 Uiso 1 1 calc R U . . .
C84 C 0.4020(3) 0.3082(7) 0.3227(3) 0.095(3) Uani 1 1 d DG U . . .
H84 H 0.385136 0.260586 0.322441 0.114 Uiso 1 1 calc R U . . .
N1 N -0.0133(5) 0.3178(11) 0.5915(4) 0.086(2) Uani 1 1 d . U . . .
N2 N 0.2673(5) 0.1810(11) 0.7058(4) 0.090(2) Uani 1 1 d . U . . .
N3 N -0.1417(6) 0.0240(11) 0.9607(4) 0.096(2) Uani 1 1 d D U . . .
N4 N 0.3911(6) 0.5339(10) 0.3438(4) 0.094(2) Uani 1 1 d . U . . .
O1 O 0.0143(4) 0.0295(8) 0.7785(3) 0.076(2) Uani 1 1 d . U . . .
O2 O 0.2365(4) 0.4644(8) 0.5231(3) 0.077(2) Uani 1 1 d . U . . .
O3 O 0.1594(5) 0.4986(8) 0.5680(4) 0.078(3) Uani 1 1 d . U . . .
O4 O 0.1436(4) 0.4508(8) 0.5138(4) 0.081(3) Uani 1 1 d . U . . .
O5 O 0.0097(4) 0.0548(9) 0.7075(3) 0.081(3) Uani 1 1 d . U . . .
O6 O -0.0212(4) 0.1607(8) 0.7324(3) 0.079(3) Uani 1 1 d . U . . .
O7 O -0.2074(4) 0.4112(9) 0.5612(3) 0.081(3) Uani 1 1 d . U . . .
O8 O -0.1731(5) 0.5169(9) 0.5389(4) 0.082(3) Uani 1 1 d . U . . .
O9 O 0.2791(4) 0.3489(9) 0.5682(3) 0.087(3) Uani 1 1 d D U . . .
O10 O 0.2374(4) 0.4405(8) 0.5871(3) 0.091(3) Uani 1 1 d D U . . .
O11 O 0.1080(4) 0.0324(9) 0.7832(4) 0.087(3) Uani 1 1 d . U . . .
O12 O 0.0867(5) -0.0006(8) 0.7409(4) 0.073(3) Uani 1 1 d . U . . .
O13 O 0.4211(5) -0.0287(9) 0.7578(4) 0.088(3) Uani 1 1 d . U . . .
O14 O 0.4598(4) 0.0902(9) 0.7432(4) 0.087(3) Uani 1 1 d . U . . .
O15 O 0.0054(5) 0.0340(9) 0.8506(4) 0.092(3) Uani 1 1 d . U . . .
O16 O -0.0544(5) 0.0809(9) 0.8280(4) 0.090(3) Uani 1 1 d . U . . .
O17 O -0.1955(5) -0.3488(8) 0.9748(3) 0.090(3) Uani 1 1 d . U . . .
O18 O -0.2512(5) -0.2859(8) 1.0041(3) 0.091(3) Uani 1 1 d . U . . .
O19 O -0.2072(5) 0.3492(8) 1.0345(3) 0.090(3) Uani 1 1 d . U . . .
O20 O -0.1904(5) 0.4022(8) 0.9851(4) 0.094(3) Uani 1 1 d . U . . .
O21 O 0.3061(5) 0.4283(9) 0.4756(4) 0.089(3) Uani 1 1 d . U . . .
O22 O 0.2463(5) 0.4962(8) 0.4521(4) 0.080(3) Uani 1 1 d . U . . .
O23 O 0.4455(4) 0.9224(7) 0.3176(3) 0.086(3) Uani 1 1 d D U . . .
O24 O 0.4568(5) 0.8533(8) 0.2700(3) 0.083(3) Uani 1 1 d D U . . .
O25 O 0.5006(4) 0.2209(7) 0.2976(4) 0.092(3) Uani 1 1 d D U . . .
O26 O 0.4384(4) 0.1635(7) 0.3134(4) 0.093(3) Uani 1 1 d D U . . .
O1W O 0.0360(4) -0.1233(8) 0.7000(3) 0.075(3) Uani 1 1 d . U . . .
O2W O 0.1061(5) 0.0295(9) 0.8579(4) 0.090(4) Uani 1 1 d . U . . .
O3W O -0.0910(4) 0.1994(8) 0.7765(3) 0.079(3) Uani 1 1 d . U . . .
O4W O 0.3471(4) 0.3060(8) 0.5170(3) 0.087(4) Uani 1 1 d . U . . .
O5W O 0.1548(4) 0.4873(8) 0.4427(3) 0.071(3) Uani 1 1 d . U . . .
O6W O 0.2131(4) 0.6208(8) 0.6049(3) 0.083(4) Uani 1 1 d . U . . .
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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O12 88.6(6) . . ?
O1 Fe1 O14 92.1(5) . 4_455 ?
O12 Fe1 O14 176.5(6) . 4_455 ?
O1 Fe1 O24 93.4(5) . 3_545 ?
O12 Fe1 O24 89.9(5) . 3_545 ?
O14 Fe1 O24 86.6(6) 4_455 3_545 ?
O1 Fe1 O5 94.4(6) . . ?
O12 Fe1 O5 88.2(5) . . ?
O14 Fe1 O5 95.2(6) 4_455 . ?
O24 Fe1 O5 171.9(6) 3_545 . ?
O1 Fe1 O1W 178.6(5) . . ?
O12 Fe1 O1W 91.6(5) . . ?
O14 Fe1 O1W 87.6(5) 4_455 . ?
O24 Fe1 O1W 85.2(5) 3_545 . ?
O5 Fe1 O1W 87.0(5) . . ?
O23 Fe2 O26 175.3(6) 3_545 3 ?
O23 Fe2 O1 88.0(6) 3_545 . ?
O26 Fe2 O1 92.7(5) 3 . ?
O23 Fe2 O11 90.7(6) 3_545 . ?
O26 Fe2 O11 84.7(6) 3 . ?
O1 Fe2 O11 88.1(5) . . ?
O23 Fe2 O15 88.0(6) 3_545 . ?
O26 Fe2 O15 96.6(6) 3 . ?
O1 Fe2 O15 93.6(6) . . ?
O11 Fe2 O15 177.8(6) . . ?
O23 Fe2 O2W 87.7(6) 3_545 . ?
O26 Fe2 O2W 91.3(5) 3 . ?
O1 Fe2 O2W 174.4(5) . . ?
O11 Fe2 O2W 88.3(5) . . ?
O15 Fe2 O2W 89.9(6) . . ?
O1 In3 O6 92.9(5) . . ?
O1 In3 O25 98.3(5) . 3 ?
O6 In3 O25 87.3(6) . 3 ?
O1 In3 O13 91.3(5) . 4_455 ?
O6 In3 O13 88.4(6) . 4_455 ?
O25 In3 O13 169.7(5) 3 4_455 ?
O1 In3 O16 92.0(6) . . ?
O6 In3 O16 174.7(6) . . ?
O25 In3 O16 90.1(6) 3 . ?
O13 In3 O16 93.3(6) 4_455 . ?
O1 In3 O3W 174.9(5) . . ?
O6 In3 O3W 85.1(5) . . ?
O25 In3 O3W 86.3(5) 3 . ?
O13 In3 O3W 84.0(5) 4_455 . ?
O16 In3 O3W 90.1(5) . . ?
O2 Fe4 O21 94.4(6) . . ?
O2 Fe4 O8 89.7(6) . 4_565 ?
O21 Fe4 O8 87.0(6) . 4_565 ?
O2 Fe4 O18 93.8(6) . 2_554 ?
O21 Fe4 O18 95.6(6) . 2_554 ?
O8 Fe4 O18 175.5(6) 4_565 2_554 ?
O2 Fe4 O9 91.6(5) . . ?
O21 Fe4 O9 171.3(6) . . ?
O8 Fe4 O9 86.9(6) 4_565 . ?
O18 Fe4 O9 90.1(6) 2_554 . ?
O2 Fe4 O4W 178.1(5) . . ?
O21 Fe4 O4W 84.3(5) . . ?
O8 Fe4 O4W 88.8(6) 4_565 . ?
O18 Fe4 O4W 87.8(5) 2_554 . ?
O9 Fe4 O4W 89.4(5) . . ?
O2 Fe5 O22 95.5(6) . . ?
O2 Fe5 O20 98.0(6) . 2_564 ?
O22 Fe5 O20 86.7(6) . 2_564 ?
O2 Fe5 O17 94.2(5) . 2_554 ?
O22 Fe5 O17 93.1(6) . 2_554 ?
O20 Fe5 O17 167.8(5) 2_564 2_554 ?
O2 Fe5 O4 88.8(5) . . ?
O22 Fe5 O4 175.0(6) . . ?
O20 Fe5 O4 95.2(6) 2_564 . ?
O17 Fe5 O4 84.1(6) 2_554 . ?
O2 Fe5 O5W 178.8(5) . . ?
O22 Fe5 O5W 85.5(6) . . ?
O20 Fe5 O5W 82.6(5) 2_564 . ?
O17 Fe5 O5W 85.2(5) 2_554 . ?
O4 Fe5 O5W 90.1(5) . . ?
O10 In6 O2 85.0(6) . . ?
O10 In6 O19 171.8(6) . 2_564 ?
O2 In6 O19 99.1(5) . 2_564 ?
O10 In6 O7 97.3(6) . 4_565 ?
O2 In6 O7 95.5(5) . 4_565 ?
O19 In6 O7 89.4(6) 2_564 4_565 ?
O10 In6 O3 79.6(5) . . ?
O2 In6 O3 93.4(5) . . ?
O19 In6 O3 93.0(5) 2_564 . ?
O7 In6 O3 170.3(6) 4_565 . ?
O10 In6 O6W 91.5(5) . . ?
O2 In6 O6W 175.2(5) . . ?
O19 In6 O6W 84.0(5) 2_564 . ?
O7 In6 O6W 88.1(5) 4_565 . ?
O3 In6 O6W 82.8(5) . . ?
O1 In1 O12 88.6(6) . . ?
O1 In1 O14 92.1(5) . 4_455 ?
O12 In1 O14 176.5(6) . 4_455 ?
O1 In1 O24 93.4(5) . 3_545 ?
O12 In1 O24 89.9(5) . 3_545 ?
O14 In1 O24 86.6(6) 4_455 3_545 ?
O1 In1 O5 94.4(6) . . ?
O12 In1 O5 88.2(5) . . ?
O14 In1 O5 95.2(6) 4_455 . ?
O24 In1 O5 171.9(6) 3_545 . ?
O1 In1 O1W 178.6(5) . . ?
O12 In1 O1W 91.6(5) . . ?
O14 In1 O1W 87.6(5) 4_455 . ?
O24 In1 O1W 85.2(5) 3_545 . ?
O5 In1 O1W 87.0(5) . . ?
O23 In2 O26 175.3(6) 3_545 3 ?
O23 In2 O1 88.0(6) 3_545 . ?
O26 In2 O1 92.7(5) 3 . ?
O23 In2 O11 90.7(6) 3_545 . ?
O26 In2 O11 84.7(6) 3 . ?
O1 In2 O11 88.1(5) . . ?
O23 In2 O15 88.0(6) 3_545 . ?
O26 In2 O15 96.6(6) 3 . ?
O1 In2 O15 93.6(6) . . ?
O11 In2 O15 177.8(6) . . ?
O23 In2 O2W 87.7(6) 3_545 . ?
O26 In2 O2W 91.3(5) 3 . ?
O1 In2 O2W 174.4(5) . . ?
O11 In2 O2W 88.3(5) . . ?
O15 In2 O2W 89.9(6) . . ?
O2 In4 O21 94.4(6) . . ?
O2 In4 O8 89.7(6) . 4_565 ?
O21 In4 O8 87.0(6) . 4_565 ?
O2 In4 O18 93.8(6) . 2_554 ?
O21 In4 O18 95.6(6) . 2_554 ?
O8 In4 O18 175.5(6) 4_565 2_554 ?
O2 In4 O9 91.6(5) . . ?
O21 In4 O9 171.3(6) . . ?
O8 In4 O9 86.9(6) 4_565 . ?
O18 In4 O9 90.1(6) 2_554 . ?
O2 In4 O4W 178.1(5) . . ?
O21 In4 O4W 84.3(5) . . ?
O8 In4 O4W 88.8(6) 4_565 . ?
O18 In4 O4W 87.8(5) 2_554 . ?
O9 In4 O4W 89.4(5) . . ?
O2 In5 O22 95.5(6) . . ?
O2 In5 O20 98.0(6) . 2_564 ?
O22 In5 O20 86.7(6) . 2_564 ?
O2 In5 O17 94.2(5) . 2_554 ?
O22 In5 O17 93.1(6) . 2_554 ?
O20 In5 O17 167.8(5) 2_564 2_554 ?
O2 In5 O4 88.8(5) . . ?
O22 In5 O4 175.0(6) . . ?
O20 In5 O4 95.2(6) 2_564 . ?
O17 In5 O4 84.1(6) 2_554 . ?
O2 In5 O5W 178.8(5) . . ?
O22 In5 O5W 85.5(6) . . ?
O20 In5 O5W 82.6(5) 2_564 . ?
O17 In5 O5W 85.2(5) 2_554 . ?
O4 In5 O5W 90.1(5) . . ?
O1 Fe3 O6 92.9(5) . . ?
O1 Fe3 O25 98.3(5) . 3 ?
O6 Fe3 O25 87.3(6) . 3 ?
O1 Fe3 O13 91.3(5) . 4_455 ?
O6 Fe3 O13 88.4(6) . 4_455 ?
O25 Fe3 O13 169.7(5) 3 4_455 ?
O1 Fe3 O16 92.0(6) . . ?
O6 Fe3 O16 174.7(6) . . ?
O25 Fe3 O16 90.1(6) 3 . ?
O13 Fe3 O16 93.3(6) 4_455 . ?
O1 Fe3 O3W 174.9(5) . . ?
O6 Fe3 O3W 85.1(5) . . ?
O25 Fe3 O3W 86.3(5) 3 . ?
O13 Fe3 O3W 84.0(5) 4_455 . ?
O16 Fe3 O3W 90.1(5) . . ?
O10 Fe6 O2 85.0(6) . . ?
O10 Fe6 O19 171.8(6) . 2_564 ?
O2 Fe6 O19 99.1(5) . 2_564 ?
O10 Fe6 O7 97.3(6) . 4_565 ?
O2 Fe6 O7 95.5(5) . 4_565 ?
O19 Fe6 O7 89.4(6) 2_564 4_565 ?
O10 Fe6 O3 79.6(5) . . ?
O2 Fe6 O3 93.4(5) . . ?
O19 Fe6 O3 93.0(5) 2_564 . ?
O7 Fe6 O3 170.3(6) 4_565 . ?
O10 Fe6 O6W 91.5(5) . . ?
O2 Fe6 O6W 175.2(5) . . ?
O19 Fe6 O6W 84.0(5) 2_564 . ?
O7 Fe6 O6W 88.1(5) 4_565 . ?
O3 Fe6 O6W 82.8(5) . . ?
O3 C1 O4 135.0(18) . . ?
O3 C1 C2 111.0(19) . . ?
O4 C1 C2 108.4(19) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123.3(14) . . ?
C7 C2 C1 116.2(15) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 125.7(13) . . ?
N1 C5 C4 114.2(13) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O5 C8 O6 129(2) . . ?
O5 C8 C9 127(2) . . ?
O6 C8 C9 103.1(17) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 125.9(14) . . ?
C14 C9 C8 113.9(14) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 N1 114.1(12) . . ?
C11 C12 N1 125.8(12) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O7 C15 O8 128.5(15) . . ?
O7 C15 C16 118.1(19) . . ?
O8 C15 C16 113.4(18) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 118.2(14) . . ?
C21 C16 C15 121.6(14) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 N1 116.1(11) . . ?
C18 C19 N1 123.0(12) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O10 C22 O9 117.0(18) . . ?
O10 C22 C23 125.7(19) . . ?
O9 C22 C23 117.0(17) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 117.6(12) . . ?
C28 C23 C22 122.3(12) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 N2 118.8(12) . . ?
C27 C26 N2 121.1(12) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O11 C29 O12 112.9(19) . . ?
O11 C29 C30 120(2) . . ?
O12 C29 C30 125(2) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 118.3(15) . . ?
C35 C30 C29 121.4(15) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 N2 120.5(12) . . ?
C32 C33 N2 119.5(12) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O14 C36 O13 128.3(17) . . ?
O14 C36 C37 120.2(18) . . ?
O13 C36 C37 111.3(17) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C36 121.6(13) . . ?
C42 C37 C36 118.0(13) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N2 C40 C41 120.6(12) . . ?
N2 C40 C39 118.6(12) . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
O15 C43 O16 124.3(19) . . ?
O15 C43 C44 124(2) . . ?
O16 C43 C44 111(2) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 122.9(15) . . ?
C49 C44 C43 116.8(15) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 N3 119.7(5) . . ?
C46 C47 N3 120.0(5) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
O18 C50 O17 132(2) . . ?
O18 C50 C51 114.2(18) . . ?
O17 C50 C51 113.4(17) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C50 121.6(13) . . ?
C56 C51 C50 118.4(13) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
N3 C54 C55 119.9(13) . . ?
N3 C54 C53 120.1(13) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
O19 C57 O20 123(2) . . ?
O19 C57 C58 123.8(16) . . ?
O20 C57 C58 113.6(14) . . ?
C59 C58 C63 120.0 . . ?
C59 C58 C57 119.0(7) . . ?
C63 C58 C57 120.9(7) . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 N3 119.6(5) . . ?
C62 C61 N3 119.9(5) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
O21 C64 O22 125.3(17) . . ?
O21 C64 C65 116.5(19) . . ?
O22 C64 C65 118(2) . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C64 119.5(14) . . ?
C70 C65 C64 120.4(14) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 N4 114.2(12) . . ?
C67 C68 N4 125.1(12) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 H70 120.0 . . ?
O23 C71 O24 119.7(16) . . ?
O23 C71 C72 126.4(14) . . ?
O24 C71 C72 113.9(13) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 115.8(10) . . ?
C77 C72 C71 124.2(10) . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 N4 124.8(12) . . ?
C76 C75 N4 115.2(12) . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
O26 C78 O25 130.4(19) . . ?
O26 C78 C79 112.6(12) . . ?
O25 C78 C79 116.4(13) . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C78 121.2(5) . . ?
C84 C79 C78 118.7(5) . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 N4 119.4(12) . . ?
C83 C82 N4 119.9(11) . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C79 120.0 . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
C5 N1 C19 126.4(15) . . ?
C5 N1 C12 114.8(14) . . ?
C19 N1 C12 109.8(13) . . ?
C40 N2 C26 123.2(14) . . ?
C40 N2 C33 117.2(14) . . ?
C26 N2 C33 119.1(13) . . ?
C54 N3 C61 129.1(14) . . ?
C54 N3 C47 111.8(15) . . ?
C61 N3 C47 117.8(11) . . ?
C75 N4 C68 119.7(14) . . ?
C75 N4 C82 121.3(14) . . ?
C68 N4 C82 118.5(14) . . ?
In1 O1 Fe3 121.2(7) . . ?
Fe1 O1 In3 121.2(7) . . ?
Fe1 O1 Fe2 123.0(7) . . ?
In3 O1 Fe2 115.4(7) . . ?
In1 O1 In2 123.0(7) . . ?
Fe3 O1 In2 115.4(7) . . ?
Fe5 O2 Fe4 118.9(7) . . ?
In5 O2 In4 118.9(7) . . ?
In5 O2 Fe6 118.4(6) . . ?
In4 O2 Fe6 122.1(7) . . ?
Fe5 O2 In6 118.4(6) . . ?
Fe4 O2 In6 122.1(7) . . ?
C1 O3 In6 121.6(13) . . ?
C1 O3 Fe6 121.6(13) . . ?
C1 O4 Fe5 130.0(12) . . ?
C1 O4 In5 130.0(12) . . ?
C8 O5 Fe1 137.2(16) . . ?
C8 O5 In1 137.2(16) . . ?
C8 O6 In3 127.7(12) . . ?
C8 O6 Fe3 127.7(12) . . ?
C15 O7 In6 125.5(12) . 4_465 ?
C15 O8 Fe4 141.0(13) . 4_465 ?
C22 O9 Fe4 133.8(13) . . ?
C22 O9 In4 133.8(13) . . ?
C22 O10 In6 147.5(14) . . ?
C22 O10 Fe6 147.5(14) . . ?
C29 O11 Fe2 135.7(16) . . ?
C29 O11 In2 135.7(16) . . ?
C29 O12 Fe1 140.0(15) . . ?
C29 O12 In1 140.0(15) . . ?
C36 O13 In3 134.5(12) . 4 ?
C36 O14 Fe1 125.7(13) . 4 ?
C43 O15 Fe2 136.1(16) . . ?
C43 O15 In2 136.1(16) . . ?
C43 O16 In3 133.1(14) . . ?
C43 O16 Fe3 133.1(14) . . ?
C50 O17 Fe5 130.2(13) . 2 ?
C50 O18 Fe4 127.3(14) . 2 ?
C57 O19 In6 133.9(15) . 2_565 ?
C57 O20 Fe5 137.2(14) . 2_565 ?
C64 O21 Fe4 135.2(13) . . ?
C64 O21 In4 135.2(13) . . ?
C64 O22 Fe5 131.0(13) . . ?
C64 O22 In5 131.0(13) . . ?
C71 O23 Fe2 147.0(14) . 3_564 ?
C71 O24 Fe1 127.0(11) . 3_564 ?
C78 O25 In3 127.9(13) . 3_554 ?
C78 O26 Fe2 133.9(13) . 3_554 ?
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 O1 1.947(14) . ?
Fe1 O12 2.044(15) . ?
Fe1 O14 2.163(13) 4_455 ?
Fe1 O24 2.166(11) 3_545 ?
Fe1 O5 2.143(14) . ?
Fe1 O1W 2.216(13) . ?
Fe2 O23 1.811(12) 3_545 ?
Fe2 O26 2.087(11) 3 ?
Fe2 O1 2.052(14) . ?
Fe2 O11 2.150(14) . ?
Fe2 O15 2.113(16) . ?
Fe2 O2W 2.340(15) . ?
In3 O1 2.097(13) . ?
In3 O6 2.138(13) . ?
In3 O25 2.161(12) 3 ?
In3 O13 2.134(15) 4_455 ?
In3 O16 2.197(15) . ?
In3 O3W 2.177(13) . ?
Fe4 O2 2.017(13) . ?
Fe4 O21 2.069(14) . ?
Fe4 O8 2.099(14) 4_565 ?
Fe4 O18 2.118(13) 2_554 ?
Fe4 O9 2.117(12) . ?
Fe4 O4W 2.274(13) . ?
Fe5 O2 2.050(14) . ?
Fe5 O22 2.048(15) . ?
Fe5 O20 1.971(13) 2_564 ?
Fe5 O17 2.091(14) 2_554 ?
Fe5 O4 2.129(13) . ?
Fe5 O5W 2.186(14) . ?
In6 O10 2.000(13) . ?
In6 O2 2.010(14) . ?
In6 O19 2.162(13) 2_564 ?
In6 O7 2.176(12) 4_565 ?
In6 O3 2.240(16) . ?
In6 O6W 2.308(14) . ?
In1 O1 1.947(14) . ?
In1 O12 2.044(15) . ?
In1 O14 2.163(13) 4_455 ?
In1 O24 2.166(11) 3_545 ?
In1 O5 2.143(14) . ?
In1 O1W 2.216(13) . ?
In2 O23 1.811(12) 3_545 ?
In2 O26 2.087(11) 3 ?
In2 O1 2.052(14) . ?
In2 O11 2.150(14) . ?
In2 O15 2.113(16) . ?
In2 O2W 2.340(15) . ?
In4 O2 2.017(13) . ?
In4 O21 2.069(14) . ?
In4 O8 2.099(14) 4_565 ?
In4 O18 2.118(13) 2_554 ?
In4 O9 2.117(12) . ?
In4 O4W 2.274(13) . ?
In5 O2 2.050(14) . ?
In5 O22 2.048(15) . ?
In5 O20 1.971(13) 2_564 ?
In5 O17 2.091(14) 2_554 ?
In5 O4 2.129(13) . ?
In5 O5W 2.186(14) . ?
Fe3 O1 2.097(13) . ?
Fe3 O6 2.138(13) . ?
Fe3 O25 2.161(12) 3 ?
Fe3 O13 2.134(15) 4_455 ?
Fe3 O16 2.197(15) . ?
Fe3 O3W 2.177(13) . ?
Fe6 O10 2.000(13) . ?
Fe6 O2 2.010(14) . ?
Fe6 O19 2.162(13) 2_564 ?
Fe6 O7 2.176(12) 4_565 ?
Fe6 O3 2.240(16) . ?
Fe6 O6W 2.308(14) . ?
C1 O3 1.28(3) . ?
C1 O4 1.37(3) . ?
C1 C2 1.515(17) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.347(17) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O5 1.12(2) . ?
C8 O6 1.33(2) . ?
C8 C9 1.536(18) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 N1 1.553(18) . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O7 1.20(2) . ?
C15 O8 1.26(2) . ?
C15 C16 1.508(12) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 N1 1.429(17) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O10 1.23(2) . ?
C22 O9 1.26(2) . ?
C22 C23 1.491(18) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 N2 1.475(17) . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O11 1.12(2) . ?
C29 O12 1.24(3) . ?
C29 C30 1.488(18) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 C34 1.3900 . ?
C33 N2 1.483(17) . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 O14 1.28(2) . ?
C36 O13 1.32(2) . ?
C36 C37 1.486(17) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 N2 1.376(17) . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O15 1.26(3) . ?
C43 O16 1.25(3) . ?
C43 C44 1.477(19) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 N3 1.469(18) . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 O18 1.27(2) . ?
C50 O17 1.30(2) . ?
C50 C51 1.54(2) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 N3 1.341(17) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O19 1.186(19) . ?
C57 O20 1.43(2) . ?
C57 C58 1.47(2) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60 0.9300 . ?
C61 C62 1.3900 . ?
C61 N3 1.428(19) . ?
C62 C63 1.3900 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 O21 1.33(2) . ?
C64 O22 1.34(3) . ?
C64 C65 1.458(18) . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 N4 1.443(18) . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 O23 1.293(18) . ?
C71 O24 1.380(17) . ?
C71 C72 1.503(17) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C73 H73 0.9300 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 N4 1.420(18) . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 O26 1.250(16) . ?
C78 O25 1.223(16) . ?
C78 C79 1.471(18) . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 N4 1.483(18) . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
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
O3 C1 C2 C3 -176.6(13) . . . . ?
O4 C1 C2 C3 -19(2) . . . . ?
O3 C1 C2 C7 12(2) . . . . ?
O4 C1 C2 C7 169.4(12) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -171.6(15) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 176.7(14) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
N1 C5 C6 C7 -176.3(15) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 172.1(14) . . . . ?
O5 C8 C9 C10 165.9(19) . . . . ?
O6 C8 C9 C10 -19(2) . . . . ?
O5 C8 C9 C14 -10(3) . . . . ?
O6 C8 C9 C14 165.1(12) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C11 -175.2(16) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 N1 176.8(14) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
N1 C12 C13 C14 -177.1(12) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C8 C9 C14 C13 175.8(14) . . . . ?
O7 C15 C16 C17 3(3) . . . . ?
O8 C15 C16 C17 -176.7(16) . . . . ?
O7 C15 C16 C21 -172.0(18) . . . . ?
O8 C15 C16 C21 9(3) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 -174.7(16) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 C18 C19 N1 -168.7(15) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
N1 C19 C20 C21 169.5(14) . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 174.5(17) . . . . ?
O10 C22 C23 C24 -178.0(19) . . . . ?
O9 C22 C23 C24 9(3) . . . . ?
O10 C22 C23 C28 0(3) . . . . ?
O9 C22 C23 C28 -173.1(15) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C25 178.0(15) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 N2 176.4(14) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
N2 C26 C27 C28 -176.4(14) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C22 C23 C28 C27 -177.9(16) . . . . ?
O11 C29 C30 C31 171(2) . . . . ?
O12 C29 C30 C31 9(3) . . . . ?
O11 C29 C30 C35 -4(3) . . . . ?
O12 C29 C30 C35 -165.5(18) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C32 -174.3(15) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 179.0(13) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 -179.0(14) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C29 C30 C35 C34 174.1(16) . . . . ?
O14 C36 C37 C38 176.9(17) . . . . ?
O13 C36 C37 C38 2(3) . . . . ?
O14 C36 C37 C42 -11(3) . . . . ?
O13 C36 C37 C42 174.3(14) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C39 172.4(17) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 N2 169.8(15) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
N2 C40 C41 C42 -169.6(16) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C36 C37 C42 C41 -172.6(16) . . . . ?
O15 C43 C44 C45 -155.9(19) . . . . ?
O16 C43 C44 C45 32(3) . . . . ?
O15 C43 C44 C49 30(3) . . . . ?
O16 C43 C44 C49 -142.1(17) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C46 -174.3(17) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 N3 173.3(14) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
N3 C47 C48 C49 -173.3(14) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C43 C44 C49 C48 174.6(16) . . . . ?
O18 C50 C51 C52 -10(3) . . . . ?
O17 C50 C51 C52 166.1(15) . . . . ?
O18 C50 C51 C56 171.3(16) . . . . ?
O17 C50 C51 C56 -12(3) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C50 C51 C52 C53 -178.5(17) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 N3 -178.1(15) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
N3 C54 C55 C56 178.1(15) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C50 C51 C56 C55 178.5(16) . . . . ?
O19 C57 C58 C59 -178.7(15) . . . . ?
O20 C57 C58 C59 -1.8(11) . . . . ?
O19 C57 C58 C63 -1.4(15) . . . . ?
O20 C57 C58 C63 175.4(12) . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 C60 177.3(5) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C60 C61 N3 172.0(15) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
N3 C61 C62 C63 -172.0(15) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C57 C58 C63 C62 -177.3(5) . . . . ?
O21 C64 C65 C66 -177.0(14) . . . . ?
O22 C64 C65 C66 1(3) . . . . ?
O21 C64 C65 C70 5(3) . . . . ?
O22 C64 C65 C70 -177.0(15) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C67 -177.5(16) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 N4 170.0(16) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
N4 C68 C69 C70 -171.0(14) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C64 C65 C70 C69 177.5(16) . . . . ?
O23 C71 C72 C73 -178.5(18) . . . . ?
O24 C71 C72 C73 1(2) . . . . ?
O23 C71 C72 C77 1(3) . . . . ?
O24 C71 C72 C77 -179.4(13) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C74 180.0(15) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 N4 -179.3(17) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
N4 C75 C76 C77 179.4(15) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C71 C72 C77 C76 -180.0(16) . . . . ?
O26 C78 C79 C80 171.9(15) . . . . ?
O25 C78 C79 C80 -15(3) . . . . ?
O26 C78 C79 C84 -5(3) . . . . ?
O25 C78 C79 C84 167.6(18) . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C81 -177.1(17) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C82 N4 170.1(14) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
N4 C82 C83 C84 -170.1(14) . . . . ?
C82 C83 C84 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C78 C79 C84 C83 177.1(17) . . . . ?
C6 C5 N1 C19 105.7(19) . . . . ?
C4 C5 N1 C19 -71(2) . . . . ?
C6 C5 N1 C12 -38(2) . . . . ?
C4 C5 N1 C12 145.6(12) . . . . ?
C20 C19 N1 C5 -3(2) . . . . ?
C18 C19 N1 C5 166.0(15) . . . . ?
C20 C19 N1 C12 142.0(11) . . . . ?
C18 C19 N1 C12 -48.9(18) . . . . ?
C13 C12 N1 C5 -64.8(17) . . . . ?
C11 C12 N1 C5 118.2(14) . . . . ?
C13 C12 N1 C19 145.7(12) . . . . ?
C11 C12 N1 C19 -31.3(19) . . . . ?
C41 C40 N2 C26 32(2) . . . . ?
C39 C40 N2 C26 -137.4(15) . . . . ?
C41 C40 N2 C33 -155.6(12) . . . . ?
C39 C40 N2 C33 35(2) . . . . ?
C25 C26 N2 C40 46(2) . . . . ?
C27 C26 N2 C40 -138.0(15) . . . . ?
C25 C26 N2 C33 -126.4(14) . . . . ?
C27 C26 N2 C33 50(2) . . . . ?
C34 C33 N2 C40 50(2) . . . . ?
C32 C33 N2 C40 -128.6(15) . . . . ?
C34 C33 N2 C26 -137.2(14) . . . . ?
C32 C33 N2 C26 44(2) . . . . ?
C55 C54 N3 C61 -158.6(14) . . . . ?
C53 C54 N3 C61 20(2) . . . . ?
C55 C54 N3 C47 34.7(15) . . . . ?
C53 C54 N3 C47 -147.2(10) . . . . ?
C60 C61 N3 C54 -138.8(14) . . . . ?
C62 C61 N3 C54 33(2) . . . . ?
C60 C61 N3 C47 27.3(16) . . . . ?
C62 C61 N3 C47 -160.6(8) . . . . ?
C48 C47 N3 C54 -118.1(13) . . . . ?
C46 C47 N3 C54 68.6(16) . . . . ?
C48 C47 N3 C61 73.5(15) . . . . ?
C46 C47 N3 C61 -99.8(14) . . . . ?
C74 C75 N4 C68 -160.5(13) . . . . ?
C76 C75 N4 C68 20(2) . . . . ?
C74 C75 N4 C82 28(2) . . . . ?
C76 C75 N4 C82 -151.7(14) . . . . ?
C69 C68 N4 C75 -123.4(15) . . . . ?
C67 C68 N4 C75 66(2) . . . . ?
C69 C68 N4 C82 48.7(19) . . . . ?
C67 C68 N4 C82 -121.8(15) . . . . ?
C81 C82 N4 C75 41(2) . . . . ?
C83 C82 N4 C75 -149.0(15) . . . . ?
C81 C82 N4 C68 -131.0(15) . . . . ?
C83 C82 N4 C68 39(2) . . . . ?
O4 C1 O3 In6 12(3) . . . . ?
C2 C1 O3 In6 161.5(10) . . . . ?
O4 C1 O3 Fe6 12(3) . . . . ?
C2 C1 O3 Fe6 161.5(10) . . . . ?
O3 C1 O4 Fe5 -17(4) . . . . ?
C2 C1 O4 Fe5 -166.8(10) . . . . ?
O3 C1 O4 In5 -17(4) . . . . ?
C2 C1 O4 In5 -166.8(10) . . . . ?
O6 C8 O5 Fe1 0(4) . . . . ?
C9 C8 O5 Fe1 173.6(12) . . . . ?
O6 C8 O5 In1 0(4) . . . . ?
C9 C8 O5 In1 173.6(12) . . . . ?
O5 C8 O6 In3 -14(4) . . . . ?
C9 C8 O6 In3 171.5(9) . . . . ?
O5 C8 O6 Fe3 -14(4) . . . . ?
C9 C8 O6 Fe3 171.5(9) . . . . ?
O8 C15 O7 In6 -15(4) . . . 4_465 ?
C16 C15 O7 In6 165.8(12) . . . 4_465 ?
O7 C15 O8 Fe4 7(5) . . . 4_465 ?
C16 C15 O8 Fe4 -173.5(14) . . . 4_465 ?
O10 C22 O9 Fe4 4(3) . . . . ?
C23 C22 O9 Fe4 178.0(11) . . . . ?
O10 C22 O9 In4 4(3) . . . . ?
C23 C22 O9 In4 178.0(11) . . . . ?
O9 C22 O10 In6 -23(4) . . . . ?
C23 C22 O10 In6 164.3(17) . . . . ?
O9 C22 O10 Fe6 -23(4) . . . . ?
C23 C22 O10 Fe6 164.3(17) . . . . ?
O12 C29 O11 Fe2 -52(4) . . . . ?
C30 C29 O11 Fe2 143.5(15) . . . . ?
O12 C29 O11 In2 -52(4) . . . . ?
C30 C29 O11 In2 143.5(15) . . . . ?
O11 C29 O12 Fe1 40(4) . . . . ?
C30 C29 O12 Fe1 -156.6(14) . . . . ?
O11 C29 O12 In1 40(4) . . . . ?
C30 C29 O12 In1 -156.6(14) . . . . ?
O14 C36 O13 In3 6(4) . . . 4 ?
C37 C36 O13 In3 -179.4(12) . . . 4 ?
O13 C36 O14 Fe1 20(4) . . . 4 ?
C37 C36 O14 Fe1 -154.6(15) . . . 4 ?
O16 C43 O15 Fe2 -17(4) . . . . ?
C44 C43 O15 Fe2 172.7(12) . . . . ?
O16 C43 O15 In2 -17(4) . . . . ?
C44 C43 O15 In2 172.7(12) . . . . ?
O15 C43 O16 In3 12(4) . . . . ?
C44 C43 O16 In3 -176.2(11) . . . . ?
O15 C43 O16 Fe3 12(4) . . . . ?
C44 C43 O16 Fe3 -176.2(11) . . . . ?
O18 C50 O17 Fe5 -21(4) . . . 2 ?
C51 C50 O17 Fe5 163.5(12) . . . 2 ?
O17 C50 O18 Fe4 7(4) . . . 2 ?
C51 C50 O18 Fe4 -177.5(12) . . . 2 ?
O20 C57 O19 In6 1(3) . . . 2_565 ?
C58 C57 O19 In6 177.4(8) . . . 2_565 ?
O19 C57 O20 Fe5 2(3) . . . 2_565 ?
C58 C57 O20 Fe5 -174.7(11) . . . 2_565 ?
O22 C64 O21 Fe4 -3(4) . . . . ?
C65 C64 O21 Fe4 174.1(12) . . . . ?
O22 C64 O21 In4 -3(4) . . . . ?
C65 C64 O21 In4 174.1(12) . . . . ?
O21 C64 O22 Fe5 -5(3) . . . . ?
C65 C64 O22 Fe5 177.6(12) . . . . ?
O21 C64 O22 In5 -5(3) . . . . ?
C65 C64 O22 In5 177.6(12) . . . . ?
O24 C71 O23 Fe2 26(4) . . . 3_564 ?
C72 C71 O23 Fe2 -154.6(16) . . . 3_564 ?
O23 C71 O24 Fe1 -6(3) . . . 3_564 ?
C72 C71 O24 Fe1 175.3(11) . . . 3_564 ?
O26 C78 O25 In3 0(4) . . . 3_554 ?
C79 C78 O25 In3 -171.5(12) . . . 3_554 ?
O25 C78 O26 Fe2 21(5) . . . 3_554 ?
C79 C78 O26 Fe2 -167.8(13) . . . 3_554 ?
