#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:36:50 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/02/7040293.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_7040293
loop_
_publ_author_name
'Gajewska, Małgorzata J'
'Bieńko, Alina'
'Herchel, Radovan'
'Haukka, Matti'
'Jerzykiewicz, Maria'
'Ożarowski, Andrzej'
'Drabent, Krzysztof'
'Hung, Chen-Hsiung'
_publ_section_title
;
 Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles:
 synthesis, structure, magnetic properties and DFT calculations.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15089
_journal_page_last               15096
_journal_paper_doi               10.1039/c6dt02333a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C260 H450 Fe10 N40 O40'
_chemical_formula_sum            'C260 H450 Fe10 N40 O40'
_chemical_formula_weight         5335.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.8248(3)
_cell_length_b                   24.7952(3)
_cell_length_c                   28.7437(3)
_cell_measurement_reflns_used    145680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8650
_cell_measurement_theta_min      1.6620
_cell_volume                     16979.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1717
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            466223
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.085
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       prism
_exptl_crystal_F_000             5740
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The contribution of the missing solvent to the calculated structure factors
was taken into account with the BYPASS algorithm (van der Sluis & Spek, 1990),
implemented as the SQUEEZE option in PLATON (Spek, 2003).
;
_refine_diff_density_max         3.454
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1525
_refine_ls_number_reflns         28380
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.805
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.1316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3602
_refine_ls_wR_factor_ref         0.4034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16294
_reflns_number_total             28380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02333a2.cif
_cod_data_source_block           i15626_7_sq
_cod_depositor_comments
;Adding full bibliography for 7040293.cif.

 Adding full bibliography for 7040293.cif.
;
_cod_database_code               7040293
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.954
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.62256(5) 0.60072(4) 0.39707(4) 0.0296(3) Uani 1 1 d . . . . .
Fe2 Fe 0.50310(5) 0.62797(5) 0.37321(4) 0.0329(3) Uani 1 1 d . . . . .
Fe3 Fe 0.38310(5) 0.60651(5) 0.39765(4) 0.0370(3) Uani 1 1 d . . . . .
Fe4 Fe 0.30644(5) 0.54464(5) 0.46039(4) 0.0324(3) Uani 1 1 d . . . . .
Fe5 Fe 0.30551(5) 0.46383(4) 0.53797(4) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.6892(2) 0.6523(2) 0.40683(19) 0.0365(13) Uani 1 1 d . . . . .
O2 O 0.7442(2) 0.6031(2) 0.45358(18) 0.0314(12) Uani 1 1 d . . . . .
O3 O 0.6713(2) 0.5367(2) 0.39590(17) 0.0299(12) Uani 1 1 d . . . . .
O4 O 0.5703(2) 0.6617(2) 0.40167(19) 0.0353(13) Uani 1 1 d . . . . .
O5 O 0.6296(2) 0.6097(2) 0.32621(17) 0.0288(12) Uani 1 1 d . . . . .
O6 O 0.5392(2) 0.6274(2) 0.30842(19) 0.0370(13) Uani 1 1 d . . . . .
O7 O 0.4561(2) 0.6194(2) 0.42900(18) 0.0341(13) Uani 1 1 d . . . . .
O8 O 0.4675(2) 0.7017(2) 0.3593(2) 0.0383(14) Uani 1 1 d . . . . .
O9 O 0.3797(3) 0.6866(3) 0.3825(2) 0.0533(17) Uani 1 1 d . . . . .
O10 O 0.4368(2) 0.5932(3) 0.3494(2) 0.0506(14) Uani 1 1 d . . . . .
O11 O 0.3155(2) 0.5945(3) 0.35304(19) 0.0438(15) Uani 1 1 d . . . . .
O12 O 0.2602(2) 0.5460(2) 0.39977(18) 0.0372(13) Uani 1 1 d . . . . .
O13 O 0.3325(2) 0.6182(2) 0.45040(18) 0.0350(13) Uani 1 1 d D . . . .
O14 O 0.3741(2) 0.5320(2) 0.4221(2) 0.0397(14) Uani 1 1 d . . . . .
O15 O 0.2360(2) 0.5700(2) 0.49579(18) 0.0328(13) Uani 1 1 d . . . . .
O16 O 0.2386(2) 0.5116(2) 0.55521(18) 0.0337(13) Uani 1 1 d . . . . .
O17 O 0.2872(2) 0.4690(2) 0.4718(2) 0.0405(14) Uani 1 1 d . . . . .
O18 O 0.3453(2) 0.5292(2) 0.51999(18) 0.0318(12) Uani 1 1 d . . . . .
O19 O 0.3717(2) 0.4167(2) 0.53588(17) 0.0306(12) Uani 1 1 d . . . . .
O20 O 0.5494(2) 0.5645(2) 0.38716(19) 0.0330(12) Uani 1 1 d . . . . .
N1 N 0.7816(4) 0.7084(3) 0.4813(3) 0.055(2) Uani 1 1 d . . . . .
N2 N 0.7331(4) 0.7061(3) 0.5062(3) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.7609(4) 0.7349(3) 0.4040(3) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.7313(4) 0.7760(3) 0.4222(3) 0.052(2) Uani 1 1 d . . . . .
N5 N 0.4382(4) 0.8071(4) 0.3940(4) 0.075(3) Uani 1 1 d D . . . .
N6 N 0.4475(4) 0.7848(5) 0.4368(4) 0.072(3) Uani 1 1 d . . . . .
N7 N 0.3470(4) 0.7886(4) 0.3678(4) 0.069(3) Uani 1 1 d . . . . .
N8 N 0.3293(4) 0.8068(4) 0.4096(4) 0.071(3) Uani 1 1 d . . . . .
N9 N 0.5604(3) 0.6419(3) 0.2187(2) 0.0391(17) Uani 1 1 d . . . . .
N10 N 0.5248(4) 0.6073(3) 0.1975(3) 0.053(2) Uani 1 1 d . . . . .
N11 N 0.6227(3) 0.5692(3) 0.2318(2) 0.0398(17) Uani 1 1 d . . . . .
N12 N 0.5961(4) 0.5267(3) 0.2515(3) 0.055(2) Uani 1 1 d . . . . .
N13 N 0.1904(3) 0.6362(3) 0.5667(3) 0.0406(18) Uani 1 1 d . . . . .
N14 N 0.2444(3) 0.6422(3) 0.5816(2) 0.0416(18) Uani 1 1 d . . . . .
N15 N 0.1534(3) 0.5573(3) 0.5992(2) 0.0400(17) Uani 1 1 d . . . . .
N16 N 0.1747(3) 0.5751(3) 0.6401(2) 0.0417(18) Uani 1 1 d . . . . .
N17 N 0.2553(5) 0.5360(5) 0.2850(4) 0.073(3) Uani 1 1 d . . . . .
N18 N 0.2887(5) 0.4951(5) 0.2980(3) 0.082(4) Uani 1 1 d . . . . .
N19 N 0.1772(4) 0.5439(4) 0.3356(3) 0.056(2) Uani 1 1 d . . . . .
N20 N 0.1734(4) 0.4908(5) 0.3324(3) 0.074(3) Uani 1 1 d . . . . .
C1 C 0.7313(4) 0.6437(3) 0.4316(3) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.7757(4) 0.6900(4) 0.4342(3) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.8126 0.6752 0.4239 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8248(6) 0.7379(5) 0.5033(4) 0.072(3) Uani 1 1 d . . . . .
C4 C 0.8817(6) 0.7465(7) 0.4842(6) 0.094(5) Uani 1 1 d . . . . .
C5 C 0.8811(7) 0.7830(7) 0.4406(6) 0.114(6) Uani 1 1 d . . . . .
H5A H 0.9195 0.7875 0.4292 0.170 Uiso 1 1 calc R U . . .
H5B H 0.8579 0.7664 0.4163 0.170 Uiso 1 1 calc R U . . .
H5C H 0.8656 0.8183 0.4487 0.170 Uiso 1 1 calc R U . . .
C6 C 0.9106(6) 0.6946(7) 0.4729(7) 0.113(6) Uani 1 1 d . . . . .
H6A H 0.9479 0.7023 0.4604 0.170 Uiso 1 1 calc R U . . .
H6B H 0.9143 0.6728 0.5012 0.170 Uiso 1 1 calc R U . . .
H6C H 0.8884 0.6748 0.4497 0.170 Uiso 1 1 calc R U . . .
C7 C 0.9178(8) 0.7765(8) 0.5200(6) 0.127(7) Uani 1 1 d . . . . .
H7A H 0.9555 0.7822 0.5074 0.191 Uiso 1 1 calc R U . . .
H7B H 0.9006 0.8115 0.5269 0.191 Uiso 1 1 calc R U . . .
H7C H 0.9205 0.7551 0.5486 0.191 Uiso 1 1 calc R U . . .
C8 C 0.8024(6) 0.7545(6) 0.5422(5) 0.087(4) Uani 1 1 d . . . . .
H8 H 0.8202 0.7775 0.5642 0.104 Uiso 1 1 calc R U . . .
C9 C 0.7503(8) 0.7339(6) 0.5464(4) 0.092(5) Uani 1 1 d . . . . .
C10 C 0.7050(8) 0.7460(9) 0.5839(5) 0.117(6) Uani 1 1 d . . . . .
C11 C 0.7320(10) 0.7409(9) 0.6298(6) 0.139(7) Uani 1 1 d . . . . .
H11A H 0.7638 0.7659 0.6318 0.208 Uiso 1 1 calc R U . . .
H11B H 0.7048 0.7496 0.6541 0.208 Uiso 1 1 calc R U . . .
H11C H 0.7454 0.7039 0.6341 0.208 Uiso 1 1 calc R U . . .
C12 C 0.6954(10) 0.8036(7) 0.5861(7) 0.136(7) Uani 1 1 d . . . . .
H12A H 0.7315 0.8223 0.5893 0.204 Uiso 1 1 calc R U . . .
H12B H 0.6765 0.8156 0.5575 0.204 Uiso 1 1 calc R U . . .
H12C H 0.6718 0.8120 0.6129 0.204 Uiso 1 1 calc R U . . .
C13 C 0.6586(8) 0.7106(7) 0.5793(6) 0.113(5) Uani 1 1 d . U . . .
H13A H 0.6720 0.6733 0.5784 0.170 Uiso 1 1 calc R U . . .
H13B H 0.6335 0.7152 0.6059 0.170 Uiso 1 1 calc R U . . .
H13C H 0.6382 0.7188 0.5504 0.170 Uiso 1 1 calc R U . . .
C14 C 0.7686(4) 0.7409(4) 0.3573(3) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.7987(5) 0.7047(4) 0.3235(3) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.8643(5) 0.7032(5) 0.3355(5) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.8698 0.6902 0.3674 0.114 Uiso 1 1 calc R U . . .
H16B H 0.8833 0.6788 0.3138 0.114 Uiso 1 1 calc R U . . .
H16C H 0.8801 0.7395 0.3326 0.114 Uiso 1 1 calc R U . . .
C17 C 0.7943(6) 0.7242(4) 0.2759(4) 0.070(3) Uani 1 1 d . . . . .
H17A H 0.8144 0.6996 0.2552 0.105 Uiso 1 1 calc R U . . .
H17B H 0.7547 0.7260 0.2666 0.105 Uiso 1 1 calc R U . . .
H17C H 0.8110 0.7603 0.2739 0.105 Uiso 1 1 calc R U . . .
C18 C 0.7795(4) 0.6466(4) 0.3267(3) 0.055(3) Uani 1 1 d . . . . .
H18A H 0.7828 0.6342 0.3590 0.083 Uiso 1 1 calc R U . . .
H18B H 0.7403 0.6439 0.3164 0.083 Uiso 1 1 calc R U . . .
H18C H 0.8031 0.6241 0.3068 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7432(5) 0.7884(4) 0.3467(4) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.7402 0.8049 0.3169 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7222(5) 0.8079(4) 0.3891(4) 0.059(3) Uani 1 1 d . . . . .
C21 C 0.6881(6) 0.8603(4) 0.3955(4) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.7224(8) 0.9087(4) 0.3789(5) 0.102(5) Uani 1 1 d . . . . .
H22A H 0.7579 0.9102 0.3963 0.154 Uiso 1 1 calc R U . . .
H22B H 0.7301 0.9048 0.3456 0.154 Uiso 1 1 calc R U . . .
H22C H 0.7011 0.9419 0.3842 0.154 Uiso 1 1 calc R U . . .
C23 C 0.6369(8) 0.8606(5) 0.3687(6) 0.103(5) Uani 1 1 d . . . . .
H23A H 0.6458 0.8586 0.3355 0.155 Uiso 1 1 calc R U . . .
H23B H 0.6138 0.8295 0.3774 0.155 Uiso 1 1 calc R U . . .
H23C H 0.6161 0.8940 0.3749 0.155 Uiso 1 1 calc R U . . .
C24 C 0.6741(8) 0.8634(5) 0.4458(5) 0.095(5) Uani 1 1 d . . . . .
H24A H 0.7088 0.8632 0.4643 0.142 Uiso 1 1 calc R U . . .
H24B H 0.6533 0.8968 0.4519 0.142 Uiso 1 1 calc R U . . .
H24C H 0.6510 0.8323 0.4544 0.142 Uiso 1 1 calc R U . . .
C25 C 0.7003(4) 0.5144(4) 0.3574(3) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.7213 0.4824 0.3675 0.066 Uiso 1 1 calc R U . . .
H25B H 0.6733 0.5041 0.3331 0.066 Uiso 1 1 calc R U . . .
H25C H 0.7265 0.5412 0.3450 0.066 Uiso 1 1 calc R U . . .
C26 C 0.5826(5) 0.7155(4) 0.4098(4) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.5477 0.7364 0.4102 0.082 Uiso 1 1 calc R U . . .
H26B H 0.6019 0.7191 0.4398 0.082 Uiso 1 1 calc R U . . .
H26C H 0.6070 0.7290 0.3850 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5890(4) 0.6173(3) 0.2986(3) 0.0328(19) Uani 1 1 d . . . . .
C28 C 0.5450(5) 0.5133(4) 0.3621(4) 0.067(3) Uani 1 1 d . . . . .
H28A H 0.5721 0.4876 0.3751 0.100 Uiso 1 1 calc R U . . .
H28B H 0.5069 0.4988 0.3655 0.100 Uiso 1 1 calc R U . . .
H28C H 0.5529 0.5192 0.3291 0.100 Uiso 1 1 calc R U . . .
C29 C 0.6043(4) 0.6220(4) 0.2472(3) 0.043(2) Uani 1 1 d . . . . .
H29 H 0.6368 0.6473 0.2447 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6562(4) 0.5531(4) 0.1951(3) 0.052(2) Uani 1 1 d . . . . .
C31 C 0.6927(5) 0.5908(4) 0.1665(3) 0.052(3) Uani 1 1 d . . . . .
C32 C 0.7336(5) 0.6207(4) 0.1952(4) 0.058(3) Uani 1 1 d . . . . .
H32A H 0.7561 0.6443 0.1752 0.087 Uiso 1 1 calc R U . . .
H32B H 0.7136 0.6426 0.2182 0.087 Uiso 1 1 calc R U . . .
H32C H 0.7584 0.5952 0.2113 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6554(6) 0.6284(5) 0.1377(4) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.6289 0.6070 0.1191 0.103 Uiso 1 1 calc R U . . .
H33B H 0.6345 0.6523 0.1585 0.103 Uiso 1 1 calc R U . . .
H33C H 0.6788 0.6501 0.1169 0.103 Uiso 1 1 calc R U . . .
C34 C 0.7242(7) 0.5558(5) 0.1314(4) 0.086(4) Uani 1 1 d . . . . .
H34A H 0.6971 0.5358 0.1123 0.129 Uiso 1 1 calc R U . . .
H34B H 0.7472 0.5788 0.1114 0.129 Uiso 1 1 calc R U . . .
H34C H 0.7485 0.5303 0.1481 0.129 Uiso 1 1 calc R U . . .
C35 C 0.6523(5) 0.4995(4) 0.1930(4) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.6714 0.4763 0.1720 0.066 Uiso 1 1 calc R U . . .
C36 C 0.6161(5) 0.4849(4) 0.2265(4) 0.064(3) Uani 1 1 d . . . . .
C37 C 0.5951(5) 0.4279(4) 0.2359(5) 0.082(4) Uani 1 1 d D . . . .
C38 C 0.6155(12) 0.3875(10) 0.1992(10) 0.104(5) Uani 0.521(17) 1 d D . P A 1
H38A H 0.6565 0.3892 0.1972 0.156 Uiso 0.521(17) 1 calc R U P A 1
H38B H 0.6040 0.3510 0.2081 0.156 Uiso 0.521(17) 1 calc R U P A 1
H38C H 0.5989 0.3966 0.1689 0.156 Uiso 0.521(17) 1 calc R U P A 1
C39 C 0.6209(13) 0.4093(10) 0.2824(9) 0.104(5) Uani 0.521(17) 1 d D . P A 1
H39A H 0.6619 0.4106 0.2804 0.156 Uiso 0.521(17) 1 calc R U P A 1
H39B H 0.6082 0.4331 0.3074 0.156 Uiso 0.521(17) 1 calc R U P A 1
H39C H 0.6089 0.3723 0.2889 0.156 Uiso 0.521(17) 1 calc R U P A 1
C40 C 0.5323(10) 0.4257(10) 0.2393(11) 0.104(5) Uani 0.521(17) 1 d D . P A 1
H40A H 0.5205 0.3886 0.2454 0.156 Uiso 0.521(17) 1 calc R U P A 1
H40B H 0.5199 0.4490 0.2648 0.156 Uiso 0.521(17) 1 calc R U P A 1
H40C H 0.5156 0.4382 0.2100 0.156 Uiso 0.521(17) 1 calc R U P A 1
C38B C 0.6354(13) 0.3848(11) 0.2245(12) 0.104(5) Uani 0.479(17) 1 d D . P A 2
H38D H 0.6488 0.3897 0.1927 0.156 Uiso 0.479(17) 1 calc R U P A 2
H38E H 0.6673 0.3864 0.2462 0.156 Uiso 0.479(17) 1 calc R U P A 2
H38F H 0.6169 0.3497 0.2272 0.156 Uiso 0.479(17) 1 calc R U P A 2
C39B C 0.5748(13) 0.4217(11) 0.2826(10) 0.104(5) Uani 0.479(17) 1 d D . P A 2
H39D H 0.5481 0.4506 0.2895 0.156 Uiso 0.479(17) 1 calc R U P A 2
H39E H 0.5560 0.3867 0.2855 0.156 Uiso 0.479(17) 1 calc R U P A 2
H39F H 0.6064 0.4234 0.3045 0.156 Uiso 0.479(17) 1 calc R U P A 2
C40B C 0.5463(12) 0.4184(11) 0.2038(11) 0.104(5) Uani 0.479(17) 1 d D . P A 2
H40D H 0.5585 0.4223 0.1715 0.156 Uiso 0.479(17) 1 calc R U P A 2
H40E H 0.5317 0.3818 0.2086 0.156 Uiso 0.479(17) 1 calc R U P A 2
H40F H 0.5167 0.4447 0.2103 0.156 Uiso 0.479(17) 1 calc R U P A 2
C41 C 0.5421(5) 0.6956(4) 0.2139(4) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.5702(5) 0.7436(4) 0.2312(4) 0.067(3) Uani 1 1 d . . . . .
C43 C 0.6275(5) 0.7544(5) 0.2077(4) 0.073(3) Uani 1 1 d . . . . .
H43A H 0.6443 0.7872 0.2208 0.110 Uiso 1 1 calc R U . . .
H43B H 0.6527 0.7238 0.2132 0.110 Uiso 1 1 calc R U . . .
H43C H 0.6218 0.7592 0.1741 0.110 Uiso 1 1 calc R U . . .
C44 C 0.5800(6) 0.7435(4) 0.2838(4) 0.073(4) Uani 1 1 d . . . . .
H44A H 0.5990 0.7769 0.2930 0.109 Uiso 1 1 calc R U . . .
H44B H 0.5438 0.7410 0.2997 0.109 Uiso 1 1 calc R U . . .
H44C H 0.6034 0.7125 0.2923 0.109 Uiso 1 1 calc R U . . .
C45 C 0.5331(6) 0.7930(5) 0.2204(5) 0.086(4) Uani 1 1 d . . . . .
H45A H 0.5516 0.8257 0.2319 0.130 Uiso 1 1 calc R U . . .
H45B H 0.5274 0.7958 0.1867 0.130 Uiso 1 1 calc R U . . .
H45C H 0.4967 0.7888 0.2357 0.130 Uiso 1 1 calc R U . . .
C46 C 0.4941(5) 0.6910(5) 0.1875(4) 0.064(3) Uani 1 1 d . . . . .
H46 H 0.4712 0.7201 0.1773 0.077 Uiso 1 1 calc R U . . .
C47 C 0.4848(5) 0.6382(6) 0.1786(4) 0.073(4) Uani 1 1 d . . . . .
C48 C 0.4337(5) 0.6107(4) 0.1447(3) 0.108(6) Uani 1 1 d D . . . .
C49 C 0.3840 0.6090 0.1724 0.122 Uani 0.0424 1 d D . P B 3
H49A H 0.3744 0.6455 0.1825 0.184 Uiso 0.04(10) 1 calc R U P B 3
H49B H 0.3530 0.5940 0.1539 0.184 Uiso 0.04(10) 1 calc R U P B 3
H49C H 0.3907 0.5861 0.1997 0.184 Uiso 0.04(10) 1 calc R U P B 3
C50 C 0.4044 0.6244 0.0965 0.122 Uani 0.0424 1 d D . P B 3
H50A H 0.4331 0.6273 0.0723 0.184 Uiso 0.04(10) 1 calc R U P B 3
H50B H 0.3779 0.5957 0.0883 0.184 Uiso 0.04(10) 1 calc R U P B 3
H50C H 0.3843 0.6587 0.0991 0.184 Uiso 0.04(10) 1 calc R U P B 3
C51 C 0.4618 0.5638 0.1228 0.122 Uani 0.0424 1 d D . P B 3
H51A H 0.4949 0.5762 0.1058 0.184 Uiso 0.04(10) 1 calc R U P B 3
H51B H 0.4734 0.5382 0.1470 0.184 Uiso 0.04(10) 1 calc R U P B 3
H51C H 0.4357 0.5461 0.1012 0.184 Uiso 0.04(10) 1 calc R U P B 3
C49B C 0.3953 0.6492 0.1434 0.122 Uani 0.9576 1 d D . P B 4
H49D H 0.3784 0.6531 0.1742 0.184 Uiso 0.96(10) 1 calc R U P B 4
H49E H 0.4129 0.6833 0.1343 0.184 Uiso 0.96(10) 1 calc R U P B 4
H49F H 0.3661 0.6397 0.1206 0.184 Uiso 0.96(10) 1 calc R U P B 4
C50B C 0.4594 0.6015 0.1055 0.122 Uani 0.9576 1 d D . P B 4
H50D H 0.4869 0.5725 0.1100 0.184 Uiso 0.96(10) 1 calc R U P B 4
H50E H 0.4320 0.5907 0.0818 0.184 Uiso 0.96(10) 1 calc R U P B 4
H50F H 0.4788 0.6343 0.0954 0.184 Uiso 0.96(10) 1 calc R U P B 4
C51B C 0.4200 0.5675 0.1697 0.122 Uani 0.9576 1 d D . P B 4
H51D H 0.4010 0.5790 0.1982 0.184 Uiso 0.96(10) 1 calc R U P B 4
H51E H 0.3949 0.5443 0.1515 0.184 Uiso 0.96(10) 1 calc R U P B 4
H51F H 0.4541 0.5474 0.1779 0.184 Uiso 0.96(10) 1 calc R U P B 4
C52 C 0.4247(4) 0.5825(4) 0.2997(3) 0.0506(14) Uani 1 1 d . . . . .
H52A H 0.4601 0.5772 0.2831 0.076 Uiso 1 1 calc R U . . .
H52B H 0.4016 0.5500 0.2969 0.076 Uiso 1 1 calc R U . . .
H52C H 0.4046 0.6133 0.2863 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4199(4) 0.7157(4) 0.3698(3) 0.048(2) Uani 1 1 d . . . . .
C54 C 0.4057(5) 0.7771(4) 0.3626(4) 0.074(4) Uani 1 1 d D . . . .
H54 H 0.4169 0.7875 0.3303 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4526(7) 0.8589(5) 0.3910(5) 0.084(4) Uani 1 1 d D . . . .
C56 C 0.4555(17) 0.9001(12) 0.3537(11) 0.069(5) Uani 0.42(3) 1 d D U P C 5
C57 C 0.486(2) 0.8748(17) 0.3167(19) 0.104(7) Uani 0.42(3) 1 d D . P C 5
H57A H 0.5242 0.8659 0.3277 0.156 Uiso 0.42(3) 1 calc R U P C 5
H57B H 0.4669 0.8416 0.3071 0.156 Uiso 0.42(3) 1 calc R U P C 5
H57C H 0.4886 0.8995 0.2902 0.156 Uiso 0.42(3) 1 calc R U P C 5
C58 C 0.4038(18) 0.9171(16) 0.3512(18) 0.104(7) Uani 0.42(3) 1 d D . P C 5
H58A H 0.3930 0.9327 0.3812 0.156 Uiso 0.42(3) 1 calc R U P C 5
H58B H 0.4005 0.9446 0.3269 0.156 Uiso 0.42(3) 1 calc R U P C 5
H58C H 0.3789 0.8867 0.3438 0.156 Uiso 0.42(3) 1 calc R U P C 5
C59 C 0.4966(19) 0.9520(14) 0.3685(16) 0.104(7) Uani 0.42(3) 1 d D . P C 5
H59A H 0.5357 0.9399 0.3705 0.156 Uiso 0.42(3) 1 calc R U P C 5
H59B H 0.4933 0.9805 0.3450 0.156 Uiso 0.42(3) 1 calc R U P C 5
H59C H 0.4849 0.9661 0.3988 0.156 Uiso 0.42(3) 1 calc R U P C 5
C56B C 0.4388(12) 0.8945(10) 0.3485(8) 0.069(5) Uani 0.58(3) 1 d D U P C 6
C57B C 0.4728(17) 0.8773(12) 0.3063(14) 0.104(7) Uani 0.58(3) 1 d D . P C 6
H57D H 0.4633 0.9005 0.2798 0.156 Uiso 0.58(3) 1 calc R U P C 6
H57E H 0.5130 0.8806 0.3134 0.156 Uiso 0.58(3) 1 calc R U P C 6
H57F H 0.4640 0.8397 0.2985 0.156 Uiso 0.58(3) 1 calc R U P C 6
C58B C 0.3776(14) 0.9070(11) 0.3336(13) 0.104(7) Uani 0.58(3) 1 d D . P C 6
H58D H 0.3559 0.9180 0.3608 0.156 Uiso 0.58(3) 1 calc R U P C 6
H58E H 0.3775 0.9362 0.3106 0.156 Uiso 0.58(3) 1 calc R U P C 6
H58F H 0.3606 0.8747 0.3198 0.156 Uiso 0.58(3) 1 calc R U P C 6
C59B C 0.4633(15) 0.9564(10) 0.3601(12) 0.104(7) Uani 0.58(3) 1 d D . P C 6
H59D H 0.4438 0.9711 0.3872 0.156 Uiso 0.58(3) 1 calc R U P C 6
H59E H 0.5037 0.9544 0.3668 0.156 Uiso 0.58(3) 1 calc R U P C 6
H59F H 0.4569 0.9798 0.3332 0.156 Uiso 0.58(3) 1 calc R U P C 6
C60 C 0.4684(8) 0.8691(6) 0.4311(8) 0.119(7) Uani 1 1 d . . . . .
H60 H 0.4801 0.9038 0.4412 0.143 Uiso 1 1 calc R U . . .
C61 C 0.4672(6) 0.8233(7) 0.4601(6) 0.099(5) Uani 1 1 d . . . . .
C62 C 0.4832(6) 0.8068(8) 0.5110(6) 0.131(8) Uani 1 1 d D . . . .
C63 C 0.4376(9) 0.8333(8) 0.5409(7) 0.158(8) Uani 1 1 d D U . . .
H63A H 0.4008 0.8187 0.5322 0.236 Uiso 1 1 calc R U . . .
H63B H 0.4450 0.8258 0.5738 0.236 Uiso 1 1 calc R U . . .
H63C H 0.4378 0.8724 0.5357 0.236 Uiso 1 1 calc R U . . .
C64 C 0.5414(7) 0.8294(10) 0.5243(8) 0.177(10) Uani 1 1 d D U . . .
H64A H 0.5701 0.8123 0.5051 0.265 Uiso 1 1 calc R U . . .
H64B H 0.5419 0.8685 0.5191 0.265 Uiso 1 1 calc R U . . .
H64C H 0.5491 0.8219 0.5572 0.265 Uiso 1 1 calc R U . . .
C65 C 0.4841(9) 0.7447(10) 0.5235(8) 0.186(11) Uani 1 1 d D U . . .
H65A H 0.5129 0.7266 0.5050 0.279 Uiso 1 1 calc R U . . .
H65B H 0.4927 0.7403 0.5567 0.279 Uiso 1 1 calc R U . . .
H65C H 0.4474 0.7289 0.5166 0.279 Uiso 1 1 calc R U . . .
C66 C 0.3017(6) 0.7799(5) 0.3383(5) 0.079(4) Uani 1 1 d . . . . .
C67 C 0.3042(6) 0.7635(6) 0.2895(5) 0.086(4) Uani 1 1 d . . . . .
C68 C 0.3288(8) 0.8018(9) 0.2554(7) 0.142(8) Uani 1 1 d . . . . .
H68A H 0.3278 0.7857 0.2243 0.214 Uiso 1 1 calc R U . . .
H68B H 0.3069 0.8353 0.2553 0.214 Uiso 1 1 calc R U . . .
H68C H 0.3677 0.8097 0.2642 0.214 Uiso 1 1 calc R U . . .
C69 C 0.2427(7) 0.7512(9) 0.2692(6) 0.129(7) Uani 1 1 d . . . . .
H69A H 0.2455 0.7403 0.2365 0.194 Uiso 1 1 calc R U . . .
H69B H 0.2254 0.7221 0.2872 0.194 Uiso 1 1 calc R U . . .
H69C H 0.2195 0.7837 0.2715 0.194 Uiso 1 1 calc R U . . .
C70 C 0.3361(6) 0.7092(6) 0.2820(4) 0.092(4) Uani 1 1 d . . . . .
H70A H 0.3364 0.7004 0.2487 0.138 Uiso 1 1 calc R U . . .
H70B H 0.3748 0.7128 0.2933 0.138 Uiso 1 1 calc R U . . .
H70C H 0.3172 0.6804 0.2991 0.138 Uiso 1 1 calc R U . . .
C71 C 0.2551(6) 0.7944(5) 0.3630(5) 0.082(4) Uani 1 1 d . . . . .
H71 H 0.2172 0.7931 0.3527 0.098 Uiso 1 1 calc R U . . .
C72 C 0.2748(6) 0.8117(5) 0.4066(6) 0.089(5) Uani 1 1 d . . . . .
C73 C 0.2409(6) 0.8349(5) 0.4455(5) 0.082(4) Uani 1 1 d . U . . .
C74 C 0.2103(8) 0.8846(7) 0.4311(6) 0.115(5) Uani 1 1 d . U . . .
H74A H 0.1881 0.8771 0.4031 0.173 Uiso 1 1 calc R U . . .
H74B H 0.1854 0.8961 0.4563 0.173 Uiso 1 1 calc R U . . .
H74C H 0.2374 0.9133 0.4246 0.173 Uiso 1 1 calc R U . . .
C75 C 0.1936(9) 0.7929(8) 0.4586(7) 0.137(7) Uani 1 1 d . U . . .
H75A H 0.1698 0.7861 0.4313 0.205 Uiso 1 1 calc R U . . .
H75B H 0.2111 0.7590 0.4687 0.205 Uiso 1 1 calc R U . . .
H75C H 0.1707 0.8075 0.4839 0.205 Uiso 1 1 calc R U . . .
C76 C 0.3797(6) 0.4877(5) 0.3924(4) 0.075(4) Uani 1 1 d . . . . .
H76A H 0.4162 0.4893 0.3769 0.113 Uiso 1 1 calc R U . . .
H76B H 0.3772 0.4543 0.4105 0.113 Uiso 1 1 calc R U . . .
H76C H 0.3496 0.4883 0.3690 0.113 Uiso 1 1 calc R U . . .
C77 C 0.2755(8) 0.8435(8) 0.4878(7) 0.125(6) Uani 1 1 d . U . . .
H77A H 0.2948 0.8099 0.4960 0.188 Uiso 1 1 calc R U . . .
H77B H 0.3033 0.8717 0.4818 0.188 Uiso 1 1 calc R U . . .
H77C H 0.2512 0.8545 0.5135 0.188 Uiso 1 1 calc R U . . .
C78 C 0.3068(4) 0.6677(3) 0.4645(3) 0.046(2) Uani 1 1 d . . . . .
H78A H 0.3300 0.6981 0.4544 0.069 Uiso 1 1 calc R U . . .
H78B H 0.2695 0.6705 0.4502 0.069 Uiso 1 1 calc R U . . .
H78C H 0.3034 0.6683 0.4984 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2719(4) 0.5672(4) 0.3629(3) 0.051(2) Uani 1 1 d . . . . .
C80 C 0.2318(5) 0.5634(6) 0.3212(3) 0.069(3) Uani 1 1 d . . . . .
H80 H 0.2260 0.6012 0.3100 0.083 Uiso 1 1 calc R U . . .
C81 C 0.2401(7) 0.5327(6) 0.2366(5) 0.090(5) Uani 1 1 d . . . . .
C82 C 0.2054(10) 0.5703(7) 0.2111(4) 0.114(6) Uani 1 1 d . . . . .
C83 C 0.2225(9) 0.6256(7) 0.2137(5) 0.117(6) Uani 1 1 d . . . . .
H83A H 0.1965 0.6479 0.1954 0.175 Uiso 1 1 calc R U . . .
H83B H 0.2221 0.6375 0.2462 0.175 Uiso 1 1 calc R U . . .
H83C H 0.2605 0.6294 0.2013 0.175 Uiso 1 1 calc R U . . .
C84 C 0.1443(8) 0.5607(8) 0.2280(6) 0.118(5) Uani 1 1 d . U . . .
H84A H 0.1352 0.5223 0.2254 0.177 Uiso 1 1 calc R U . . .
H84B H 0.1411 0.5721 0.2605 0.177 Uiso 1 1 calc R U . . .
H84C H 0.1183 0.5817 0.2087 0.177 Uiso 1 1 calc R U . . .
C85 C 0.2066(9) 0.5558(8) 0.1586(5) 0.127(7) Uani 1 1 d . . . . .
H85A H 0.1953 0.5181 0.1544 0.191 Uiso 1 1 calc R U . . .
H85B H 0.1806 0.5793 0.1415 0.191 Uiso 1 1 calc R U . . .
H85C H 0.2447 0.5608 0.1466 0.191 Uiso 1 1 calc R U . . .
C86 C 0.2677(7) 0.4951(7) 0.2223(6) 0.092(4) Uani 1 1 d . . . . .
H86 H 0.2675 0.4837 0.1907 0.110 Uiso 1 1 calc R U . . .
C87 C 0.3011(8) 0.4696(6) 0.2583(8) 0.113(7) Uani 1 1 d . . . . .
C88 C 0.3336(6) 0.4227(7) 0.2589(5) 0.127(7) Uani 1 1 d D . . . .
C89 C 0.2964(17) 0.3706(13) 0.2495(14) 0.100(4) Uani 0.321(13) 1 d D . P D 7
H89A H 0.3204 0.3385 0.2501 0.150 Uiso 0.321(13) 1 calc R U P D 7
H89B H 0.2678 0.3676 0.2737 0.150 Uiso 0.321(13) 1 calc R U P D 7
H89C H 0.2782 0.3737 0.2190 0.150 Uiso 0.321(13) 1 calc R U P D 7
C90 C 0.3771(14) 0.4165(19) 0.2183(11) 0.100(4) Uani 0.321(13) 1 d D . P D 7
H90A H 0.3975 0.3825 0.2219 0.150 Uiso 0.321(13) 1 calc R U P D 7
H90B H 0.3572 0.4166 0.1884 0.150 Uiso 0.321(13) 1 calc R U P D 7
H90C H 0.4037 0.4466 0.2193 0.150 Uiso 0.321(13) 1 calc R U P D 7
C91 C 0.3706(15) 0.4013(17) 0.3006(11) 0.100(4) Uani 0.321(13) 1 d D . P D 7
H91A H 0.3890 0.3676 0.2916 0.150 Uiso 0.321(13) 1 calc R U P D 7
H91B H 0.3992 0.4283 0.3085 0.150 Uiso 0.321(13) 1 calc R U P D 7
H91C H 0.3467 0.3949 0.3277 0.150 Uiso 0.321(13) 1 calc R U P D 7
C89B C 0.3272(9) 0.3924(8) 0.2102(7) 0.100(4) Uani 0.679(13) 1 d D . P D 8
H89D H 0.3500 0.3595 0.2105 0.150 Uiso 0.679(13) 1 calc R U P D 8
H89E H 0.2878 0.3830 0.2049 0.150 Uiso 0.679(13) 1 calc R U P D 8
H89F H 0.3400 0.4162 0.1851 0.150 Uiso 0.679(13) 1 calc R U P D 8
C90B C 0.3970(8) 0.4398(9) 0.2642(7) 0.100(4) Uani 0.679(13) 1 d D . P D 8
H90D H 0.4207 0.4075 0.2646 0.150 Uiso 0.679(13) 1 calc R U P D 8
H90E H 0.4076 0.4628 0.2379 0.150 Uiso 0.679(13) 1 calc R U P D 8
H90F H 0.4021 0.4599 0.2933 0.150 Uiso 0.679(13) 1 calc R U P D 8
C91B C 0.3187(9) 0.3814(8) 0.2980(7) 0.100(4) Uani 0.679(13) 1 d D . P D 8
H91D H 0.3434 0.3499 0.2957 0.150 Uiso 0.679(13) 1 calc R U P D 8
H91E H 0.3237 0.3985 0.3285 0.150 Uiso 0.679(13) 1 calc R U P D 8
H91F H 0.2795 0.3699 0.2943 0.150 Uiso 0.679(13) 1 calc R U P D 8
C92 C 0.1334(4) 0.5685(6) 0.3575(3) 0.063(3) Uani 1 1 d . . . . .
C93 C 0.1266(5) 0.6286(5) 0.3666(4) 0.066(3) Uani 1 1 d . . . . .
C94 C 0.1204(6) 0.6603(6) 0.3217(4) 0.088(4) Uani 1 1 d . . . . .
H94A H 0.0893 0.6453 0.3033 0.132 Uiso 1 1 calc R U . . .
H94B H 0.1125 0.6982 0.3289 0.132 Uiso 1 1 calc R U . . .
H94C H 0.1552 0.6579 0.3039 0.132 Uiso 1 1 calc R U . . .
C95 C 0.1732(4) 0.6505(5) 0.3950(4) 0.066(3) Uani 1 1 d . . . . .
H95A H 0.2083 0.6479 0.3775 0.099 Uiso 1 1 calc R U . . .
H95B H 0.1656 0.6883 0.4025 0.099 Uiso 1 1 calc R U . . .
H95C H 0.1767 0.6297 0.4239 0.099 Uiso 1 1 calc R U . . .
C96 C 0.0724(5) 0.6323(6) 0.3932(5) 0.082(4) Uani 1 1 d . . . . .
H96A H 0.0417 0.6177 0.3741 0.123 Uiso 1 1 calc R U . . .
H96B H 0.0756 0.6115 0.4221 0.123 Uiso 1 1 calc R U . . .
H96C H 0.0646 0.6701 0.4007 0.123 Uiso 1 1 calc R U . . .
C97 C 0.0970(5) 0.5256(6) 0.3679(4) 0.071(3) Uani 1 1 d . . . . .
H97 H 0.0622 0.5283 0.3837 0.085 Uiso 1 1 calc R U . . .
C98 C 0.1203(5) 0.4794(6) 0.3512(4) 0.077(4) Uani 1 1 d . . . . .
C99 C 0.1010(6) 0.4183(7) 0.3550(5) 0.113(7) Uani 1 1 d . . . . .
C100 C 0.1325(7) 0.3912(6) 0.3217(6) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.1308 0.4110 0.2922 0.150 Uiso 1 1 calc R U . . .
H10B H 0.1716 0.3887 0.3322 0.150 Uiso 1 1 calc R U . . .
H10C H 0.1173 0.3549 0.3172 0.150 Uiso 1 1 calc R U . . .
C101 C 0.0378(7) 0.4271(6) 0.3328(6) 0.100(3) Uani 1 1 d . . . . .
H10D H 0.0143 0.4461 0.3553 0.150 Uiso 1 1 calc R U . . .
H10E H 0.0404 0.4485 0.3042 0.150 Uiso 1 1 calc R U . . .
H10F H 0.0211 0.3919 0.3257 0.150 Uiso 1 1 calc R U . . .
C102 C 0.0929(7) 0.4030(6) 0.4017(6) 0.100(3) Uani 1 1 d . . . . .
H10G H 0.0688 0.4295 0.4171 0.150 Uiso 1 1 calc R U . . .
H10H H 0.0749 0.3675 0.4027 0.150 Uiso 1 1 calc R U . . .
H10I H 0.1292 0.4013 0.4178 0.150 Uiso 1 1 calc R U . . .
C103 C 0.3980(9) 0.5486(10) 0.5316(9) 0.049(3) Uani 0.366(16) 1 d D . P E 9
H10J H 0.4043 0.5832 0.5160 0.074 Uiso 0.366(16) 1 calc R U P E 9
H10K H 0.4005 0.5538 0.5654 0.074 Uiso 0.366(16) 1 calc R U P E 9
H10L H 0.4267 0.5227 0.5218 0.074 Uiso 0.366(16) 1 calc R U P E 9
C13D C 0.3643(6) 0.5702(6) 0.5517(5) 0.049(3) Uani 0.634(16) 1 d D . P E 10
H13D H 0.3831 0.5989 0.5343 0.074 Uiso 0.634(16) 1 calc R U P E 10
H13E H 0.3321 0.5853 0.5683 0.074 Uiso 0.634(16) 1 calc R U P E 10
H13F H 0.3907 0.5544 0.5742 0.074 Uiso 0.634(16) 1 calc R U P E 10
C104 C 0.2479(5) 0.4375(4) 0.4451(3) 0.059(3) Uani 1 1 d . . . . .
H10M H 0.2480 0.4496 0.4127 0.089 Uiso 1 1 calc R U . . .
H10N H 0.2586 0.3993 0.4465 0.089 Uiso 1 1 calc R U . . .
H10O H 0.2101 0.4420 0.4580 0.089 Uiso 1 1 calc R U . . .
C105 C 0.3761(6) 0.3756(6) 0.4992(5) 0.092(4) Uani 1 1 d . . . . .
H10P H 0.4114 0.3557 0.5031 0.138 Uiso 1 1 calc R U . . .
H10Q H 0.3444 0.3506 0.5014 0.138 Uiso 1 1 calc R U . . .
H10R H 0.3755 0.3932 0.4687 0.138 Uiso 1 1 calc R U . . .
C106 C 0.2221(3) 0.5520(3) 0.5343(3) 0.0330(18) Uani 1 1 d . . . . .
C107 C 0.1731(4) 0.5836(4) 0.5575(3) 0.038(2) Uani 1 1 d . . . . .
H107 H 0.1412 0.5852 0.5348 0.046 Uiso 1 1 calc R U . . .
C108 C 0.1613(4) 0.6863(4) 0.5707(4) 0.055(3) Uani 1 1 d . . . . .
C109 C 0.0990(5) 0.6921(5) 0.5567(4) 0.069(3) Uani 1 1 d . . . . .
C110 C 0.0912(5) 0.6793(5) 0.5085(4) 0.075(3) Uani 1 1 d . . . . .
H11D H 0.1015 0.6416 0.5031 0.113 Uiso 1 1 calc R U . . .
H11E H 0.0518 0.6848 0.4999 0.113 Uiso 1 1 calc R U . . .
H11F H 0.1150 0.7028 0.4896 0.113 Uiso 1 1 calc R U . . .
C111 C 0.0620(5) 0.6593(6) 0.5897(5) 0.082(4) Uani 1 1 d . . . . .
H11G H 0.0697 0.6702 0.6219 0.123 Uiso 1 1 calc R U . . .
H11H H 0.0224 0.6659 0.5822 0.123 Uiso 1 1 calc R U . . .
H11I H 0.0703 0.6208 0.5860 0.123 Uiso 1 1 calc R U . . .
C112 C 0.0836(6) 0.7493(6) 0.5658(5) 0.095(5) Uani 1 1 d . . . . .
H11J H 0.0892 0.7574 0.5989 0.142 Uiso 1 1 calc R U . . .
H11K H 0.1074 0.7731 0.5471 0.142 Uiso 1 1 calc R U . . .
H11L H 0.0442 0.7551 0.5574 0.142 Uiso 1 1 calc R U . . .
C113 C 0.1982(4) 0.7195(3) 0.5884(3) 0.047(2) Uani 1 1 d . . . . .
H113 H 0.1912 0.7562 0.5961 0.056 Uiso 1 1 calc R U . . .
C114 C 0.2481(4) 0.6941(4) 0.5941(3) 0.047(2) Uani 1 1 d . . . . .
C115 C 0.3021(5) 0.7152(5) 0.6159(4) 0.062(3) Uani 1 1 d . . . . .
C116 C 0.2947(7) 0.7208(8) 0.6667(6) 0.116(3) Uani 1 1 d . . . . .
H11M H 0.3296 0.7344 0.6807 0.174 Uiso 1 1 calc R U . . .
H11N H 0.2641 0.7461 0.6729 0.174 Uiso 1 1 calc R U . . .
H11X H 0.2857 0.6855 0.6801 0.174 Uiso 1 1 calc R U . . .
C117 C 0.3140(7) 0.7719(8) 0.5963(6) 0.116(3) Uani 1 1 d . . . . .
H11O H 0.3191 0.7696 0.5626 0.174 Uiso 1 1 calc R U . . .
H11P H 0.2822 0.7957 0.6031 0.174 Uiso 1 1 calc R U . . .
H11Q H 0.3481 0.7864 0.6108 0.174 Uiso 1 1 calc R U . . .
C118 C 0.3521(7) 0.6781(8) 0.6038(6) 0.116(3) Uani 1 1 d . . . . .
H11R H 0.3556 0.6754 0.5699 0.174 Uiso 1 1 calc R U . . .
H11S H 0.3867 0.6933 0.6170 0.174 Uiso 1 1 calc R U . . .
H11T H 0.3457 0.6422 0.6169 0.174 Uiso 1 1 calc R U . . .
C119 C 0.1237(4) 0.5099(4) 0.6050(3) 0.048(2) Uani 1 1 d . . . . .
C120 C 0.0909(4) 0.4796(5) 0.5666(4) 0.061(3) Uani 1 1 d . . . . .
C121 C 0.1232(6) 0.4633(6) 0.5279(4) 0.083(4) Uani 1 1 d . . . . .
H12D H 0.1554 0.4420 0.5388 0.124 Uiso 1 1 calc R U . . .
H12E H 0.0999 0.4412 0.5071 0.124 Uiso 1 1 calc R U . . .
H12F H 0.1365 0.4952 0.5112 0.124 Uiso 1 1 calc R U . . .
C122 C 0.0413(6) 0.5122(10) 0.5518(7) 0.143(8) Uani 1 1 d . . . . .
H12G H 0.0198 0.5229 0.5793 0.214 Uiso 1 1 calc R U . . .
H12H H 0.0540 0.5445 0.5353 0.214 Uiso 1 1 calc R U . . .
H12I H 0.0174 0.4906 0.5311 0.214 Uiso 1 1 calc R U . . .
C123 C 0.0667(6) 0.4300(7) 0.5892(5) 0.097(5) Uani 1 1 d . . . . .
H12J H 0.0442 0.4407 0.6161 0.146 Uiso 1 1 calc R U . . .
H12K H 0.0429 0.4108 0.5668 0.146 Uiso 1 1 calc R U . . .
H12L H 0.0972 0.4063 0.5995 0.146 Uiso 1 1 calc R U . . .
C124 C 0.1233(4) 0.4996(4) 0.6501(3) 0.049(2) Uani 1 1 d . . . . .
H124 H 0.1048 0.4706 0.6653 0.059 Uiso 1 1 calc R U . . .
C125 C 0.1559(4) 0.5406(4) 0.6711(3) 0.043(2) Uani 1 1 d . . . . .
C126 C 0.1687(5) 0.5480(5) 0.7228(3) 0.062(3) Uani 1 1 d . . . . .
C127 C 0.2066(6) 0.5951(6) 0.7293(4) 0.081(4) Uani 1 1 d . . . . .
H12M H 0.1890 0.6273 0.7159 0.121 Uiso 1 1 calc R U . . .
H12N H 0.2134 0.6008 0.7626 0.121 Uiso 1 1 calc R U . . .
H12O H 0.2424 0.5882 0.7138 0.121 Uiso 1 1 calc R U . . .
C128 C 0.1127(5) 0.5610(6) 0.7472(4) 0.076(4) Uani 1 1 d . . . . .
H12P H 0.0967 0.5940 0.7340 0.114 Uiso 1 1 calc R U . . .
H12Q H 0.0864 0.5310 0.7426 0.114 Uiso 1 1 calc R U . . .
H12R H 0.1196 0.5661 0.7806 0.114 Uiso 1 1 calc R U . . .
C129 C 0.1929(6) 0.4991(5) 0.7421(4) 0.070(3) Uani 1 1 d . . . . .
H12S H 0.1669 0.4689 0.7372 0.105 Uiso 1 1 calc R U . . .
H12T H 0.2285 0.4913 0.7267 0.105 Uiso 1 1 calc R U . . .
H12U H 0.1995 0.5040 0.7755 0.105 Uiso 1 1 calc R U . . .
C130 C 0.4593(8) 0.6575(7) 0.4691(6) 0.043(3) Uani 0.510(13) 1 d . . P F 11
H13G H 0.4328 0.6462 0.4931 0.064 Uiso 0.510(13) 1 calc R U P F 11
H13H H 0.4975 0.6573 0.4820 0.064 Uiso 0.510(13) 1 calc R U P F 11
H13I H 0.4499 0.6939 0.4585 0.064 Uiso 0.510(13) 1 calc R U P F 11
C13O C 0.4763(9) 0.5930(7) 0.4688(6) 0.043(3) Uani 0.490(13) 1 d . . P F 12
H13J H 0.4471 0.5927 0.4927 0.064 Uiso 0.490(13) 1 calc R U P F 12
H13K H 0.4864 0.5558 0.4609 0.064 Uiso 0.490(13) 1 calc R U P F 12
H13L H 0.5095 0.6119 0.4807 0.064 Uiso 0.490(13) 1 calc R U P F 12
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
O4 Fe1 O3 175.6(2) . .
O4 Fe1 O19 98.2(2) . 3_666
O3 Fe1 O19 78.7(2) . 3_666
O4 Fe1 O20 78.5(2) . .
O3 Fe1 O20 98.7(2) . .
O19 Fe1 O20 95.6(2) 3_666 .
O4 Fe1 O5 92.2(2) . .
O3 Fe1 O5 91.1(2) . .
O19 Fe1 O5 169.3(2) 3_666 .
O20 Fe1 O5 89.1(2) . .
O4 Fe1 O1 90.0(2) . .
O3 Fe1 O1 92.8(2) . .
O19 Fe1 O1 87.4(2) 3_666 .
O20 Fe1 O1 168.5(2) . .
O5 Fe1 O1 90.0(2) . .
O10 Fe2 O20 100.0(2) . .
O10 Fe2 O7 76.8(2) . .
O20 Fe2 O7 93.9(2) . .
O10 Fe2 O4 176.3(2) . .
O20 Fe2 O4 78.6(2) . .
O7 Fe2 O4 99.9(2) . .
O10 Fe2 O8 89.5(3) . .
O20 Fe2 O8 170.1(2) . .
O7 Fe2 O8 91.1(2) . .
O4 Fe2 O8 92.1(2) . .
O10 Fe2 O6 91.3(2) . .
O20 Fe2 O6 86.7(2) . .
O7 Fe2 O6 168.0(2) . .
O4 Fe2 O6 92.0(2) . .
O8 Fe2 O6 90.2(2) . .
O10 Fe3 O13 175.6(3) . .
O10 Fe3 O7 76.6(3) . .
O13 Fe3 O7 99.6(2) . .
O10 Fe3 O14 99.8(2) . .
O13 Fe3 O14 78.2(2) . .
O7 Fe3 O14 94.9(2) . .
O10 Fe3 O9 92.2(3) . .
O13 Fe3 O9 89.8(2) . .
O7 Fe3 O9 88.5(3) . .
O14 Fe3 O9 168.0(2) . .
O10 Fe3 O11 92.7(3) . .
O13 Fe3 O11 91.2(2) . .
O7 Fe3 O11 168.9(2) . .
O14 Fe3 O11 90.0(3) . .
O9 Fe3 O11 88.7(3) . .
O13 Fe4 O17 174.8(3) . .
O13 Fe4 O18 99.2(2) . .
O17 Fe4 O18 77.2(2) . .
O13 Fe4 O14 78.7(2) . .
O17 Fe4 O14 97.7(2) . .
O18 Fe4 O14 94.2(2) . .
O13 Fe4 O12 91.7(2) . .
O17 Fe4 O12 91.9(2) . .
O18 Fe4 O12 169.1(2) . .
O14 Fe4 O12 88.0(2) . .
O13 Fe4 O15 92.8(2) . .
O17 Fe4 O15 91.0(2) . .
O18 Fe4 O15 90.6(2) . .
O14 Fe4 O15 170.9(2) . .
O12 Fe4 O15 88.8(2) . .
O18 Fe5 O17 78.1(2) . .
O18 Fe5 O19 95.4(2) . .
O17 Fe5 O19 100.6(2) . .
O18 Fe5 O3 97.3(2) . 3_666
O17 Fe5 O3 175.3(2) . 3_666
O19 Fe5 O3 78.8(2) . 3_666
O18 Fe5 O16 87.9(2) . .
O17 Fe5 O16 91.6(2) . .
O19 Fe5 O16 167.8(2) . .
O3 Fe5 O16 89.2(2) 3_666 .
O18 Fe5 O2 170.1(2) . 3_666
O17 Fe5 O2 92.4(2) . 3_666
O19 Fe5 O2 89.2(2) . 3_666
O3 Fe5 O2 92.2(2) 3_666 3_666
O16 Fe5 O2 89.4(2) . 3_666
C1 O1 Fe1 126.1(5) . .
C1 O2 Fe5 125.5(5) . 3_666
C25 O3 Fe1 128.2(5) . .
C25 O3 Fe5 127.7(5) . 3_666
Fe1 O3 Fe5 98.7(2) . 3_666
C26 O4 Fe1 128.3(6) . .
C26 O4 Fe2 130.3(6) . .
Fe1 O4 Fe2 99.1(2) . .
C27 O5 Fe1 124.9(5) . .
C27 O6 Fe2 127.6(5) . .
C13O O7 Fe2 121.4(9) . .
C130 O7 Fe2 122.2(8) . .
C13O O7 Fe3 126.3(9) . .
C130 O7 Fe3 119.7(8) . .
Fe2 O7 Fe3 98.6(2) . .
C53 O8 Fe2 125.8(5) . .
C53 O9 Fe3 126.4(6) . .
C52 O10 Fe3 127.0(5) . .
C52 O10 Fe2 125.3(5) . .
Fe3 O10 Fe2 102.5(3) . .
C79 O11 Fe3 124.8(6) . .
C79 O12 Fe4 128.4(6) . .
C78 O13 Fe4 128.6(5) . .
C78 O13 Fe3 127.6(5) . .
Fe4 O13 Fe3 100.0(2) . .
C76 O14 Fe4 123.0(6) . .
C76 O14 Fe3 120.3(6) . .
Fe4 O14 Fe3 98.0(2) . .
C106 O15 Fe4 123.6(5) . .
C106 O16 Fe5 126.8(5) . .
C104 O17 Fe5 128.7(5) . .
C104 O17 Fe4 125.7(6) . .
Fe5 O17 Fe4 100.1(3) . .
C103 O18 Fe5 131.9(9) . .
C13D O18 Fe5 124.9(7) . .
C103 O18 Fe4 124.1(10) . .
C13D O18 Fe4 123.8(7) . .
Fe5 O18 Fe4 99.4(2) . .
C105 O19 Fe5 119.7(7) . .
C105 O19 Fe1 122.9(8) . 3_666
Fe5 O19 Fe1 98.7(2) . 3_666
C28 O20 Fe2 123.9(6) . .
C28 O20 Fe1 121.6(6) . .
Fe2 O20 Fe1 99.1(2) . .
N2 N1 C3 113.8(9) . .
N2 N1 C2 113.7(8) . .
C3 N1 C2 131.0(9) . .
N1 N2 C9 99.6(10) . .
N4 N3 C14 111.8(8) . .
N4 N3 C2 118.2(7) . .
C14 N3 C2 129.7(8) . .
C20 N4 N3 105.8(8) . .
C55 N5 N6 114.2(12) . .
C55 N5 C54 127.6(12) . .
N6 N5 C54 116.9(9) . .
C61 N6 N5 103.2(13) . .
N8 N7 C66 110.5(9) . .
N8 N7 C54 117.9(11) . .
C66 N7 C54 131.3(11) . .
C72 N8 N7 106.6(12) . .
N10 N9 C41 111.3(8) . .
N10 N9 C29 120.0(7) . .
C41 N9 C29 128.0(8) . .
C47 N10 N9 105.2(9) . .
N12 N11 C30 111.5(7) . .
N12 N11 C29 115.5(7) . .
C30 N11 C29 132.0(7) . .
C36 N12 N11 101.9(9) . .
N14 N13 C107 116.0(7) . .
N14 N13 C108 109.8(8) . .
C107 N13 C108 133.5(8) . .
C114 N14 N13 104.5(7) . .
N16 N15 C119 111.3(7) . .
N16 N15 C107 116.8(7) . .
C119 N15 C107 130.8(7) . .
C125 N16 N15 104.4(8) . .
N18 N17 C80 114.2(11) . .
N18 N17 C81 111.8(11) . .
C80 N17 C81 131.7(13) . .
C87 N18 N17 104.7(15) . .
N20 N19 C92 115.1(9) . .
N20 N19 C80 111.9(10) . .
C92 N19 C80 132.2(10) . .
N19 N20 C98 103.5(10) . .
O2 C1 O1 129.4(7) . .
O2 C1 C2 114.2(8) . .
O1 C1 C2 116.4(8) . .
N1 C2 N3 110.0(8) . .
N1 C2 C1 110.0(7) . .
N3 C2 C1 111.8(8) . .
N1 C2 H2 108.3 . .
N3 C2 H2 108.3 . .
C1 C2 H2 108.3 . .
C8 C3 N1 104.3(12) . .
C8 C3 C4 130.7(12) . .
N1 C3 C4 125.1(11) . .
C3 C4 C6 112.4(12) . .
C3 C4 C7 109.4(14) . .
C6 C4 C7 107.9(15) . .
C3 C4 C5 112.4(13) . .
C6 C4 C5 109.3(15) . .
C7 C4 C5 105.1(12) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 C9 109.7(12) . .
C3 C8 H8 125.1 . .
C9 C8 H8 125.1 . .
C8 C9 N2 112.2(12) . .
C8 C9 C10 129.1(14) . .
N2 C9 C10 117.6(15) . .
C13 C10 C12 119.5(18) . .
C13 C10 C11 111.7(17) . .
C12 C10 C11 96.5(16) . .
C13 C10 C9 111.0(14) . .
C12 C10 C9 109.2(16) . .
C11 C10 C9 107.6(16) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 N3 104.8(9) . .
C19 C14 C15 125.7(9) . .
N3 C14 C15 129.5(9) . .
C17 C15 C14 112.1(10) . .
C17 C15 C18 110.7(9) . .
C14 C15 C18 112.5(7) . .
C17 C15 C16 105.9(9) . .
C14 C15 C16 110.1(9) . .
C18 C15 C16 105.0(9) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 C20 105.2(9) . .
C14 C19 H19 127.4 . .
C20 C19 H19 127.4 . .
N4 C20 C19 112.2(10) . .
N4 C20 C21 121.9(9) . .
C19 C20 C21 125.7(10) . .
C23 C21 C24 109.1(13) . .
C23 C21 C22 106.3(12) . .
C24 C21 C22 112.7(10) . .
C23 C21 C20 112.7(10) . .
C24 C21 C20 106.3(10) . .
C22 C21 C20 109.8(11) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 H25A 109.5 . .
O3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O4 C26 H26A 109.5 . .
O4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O6 C27 O5 128.0(7) . .
O6 C27 C29 115.8(8) . .
O5 C27 C29 115.7(7) . .
O20 C28 H28A 109.5 . .
O20 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O20 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N9 C29 N11 111.2(7) . .
N9 C29 C27 114.1(8) . .
N11 C29 C27 107.6(7) . .
N9 C29 H29 107.9 . .
N11 C29 H29 107.9 . .
C27 C29 H29 107.9 . .
C35 C30 N11 106.4(9) . .
C35 C30 C31 128.7(9) . .
N11 C30 C31 124.7(8) . .
C32 C31 C30 112.6(8) . .
C32 C31 C33 112.1(9) . .
C30 C31 C33 109.5(9) . .
C32 C31 C34 109.3(10) . .
C30 C31 C34 107.0(9) . .
C33 C31 C34 106.0(9) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C30 C35 C36 106.1(9) . .
C30 C35 H35 126.9 . .
C36 C35 H35 126.9 . .
C35 C36 N12 114.0(9) . .
C35 C36 C37 126.0(10) . .
N12 C36 C37 120.0(11) . .
C39B C37 C38B 110.6(12) . .
C39B C37 C40B 107.0(12) . .
C38B C37 C40B 104.6(12) . .
C39B C37 C36 112.3(14) . .
C38B C37 C36 114.8(15) . .
C40 C37 C36 111.9(13) . .
C40B C37 C36 106.9(14) . .
C40 C37 C38 109.9(11) . .
C36 C37 C38 112.2(14) . .
C40 C37 C39 108.9(11) . .
C36 C37 C39 107.7(13) . .
C38 C37 C39 106.0(11) . .
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 . .
C37 C38B H38D 109.5 . .
C37 C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37 C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C37 C39B H39D 109.5 . .
C37 C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C37 C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C37 C40B H40D 109.5 . .
C37 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C37 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C46 C41 N9 103.4(10) . .
C46 C41 C42 129.7(10) . .
N9 C41 C42 126.8(10) . .
C41 C42 C44 113.9(8) . .
C41 C42 C45 108.6(11) . .
C44 C42 C45 106.6(10) . .
C41 C42 C43 113.4(10) . .
C44 C42 C43 107.6(11) . .
C45 C42 C43 106.2(8) . .
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 . .
C47 C46 C41 108.7(10) . .
C47 C46 H46 125.7 . .
C41 C46 H46 125.7 . .
N10 C47 C46 111.3(11) . .
N10 C47 C48 120.7(12) . .
C46 C47 C48 127.8(11) . .
C50B C48 C49B 115.5(6) . .
C50B C48 C51B 116.3(7) . .
C49B C48 C51B 115.1(7) . .
C49 C48 C51 126.1(8) . .
C49 C48 C50 97.6(7) . .
C51 C48 C50 89.7(6) . .
C50B C48 C47 103.0(9) . .
C49B C48 C47 102.8(9) . .
C51B C48 C47 100.9(8) . .
C49 C48 C47 106.6(7) . .
C51 C48 C47 103.5(8) . .
C50 C48 C47 136.6(8) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C48 C49B H49D 109.5 . .
C48 C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
C48 C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
C48 C50B H50D 109.5 . .
C48 C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
C48 C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C48 C51B H51D 109.5 . .
C48 C51B H51E 109.5 . .
H51D C51B H51E 109.5 . .
C48 C51B H51F 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
O10 C52 H52A 109.5 . .
O10 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
O10 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O8 C53 O9 128.2(9) . .
O8 C53 C54 116.0(7) . .
O9 C53 C54 115.6(9) . .
N5 C54 N7 111.2(10) . .
N5 C54 C53 108.1(8) . .
N7 C54 C53 112.7(8) . .
N5 C54 H54 108.2 . .
N7 C54 H54 108.2 . .
C53 C54 H54 108.2 . .
C60 C55 N5 102.3(14) . .
C60 C55 C56 121(2) . .
N5 C55 C56 136(2) . .
C60 C55 C56B 133.1(17) . .
N5 C55 C56B 123.4(17) . .
C58 C56 C57 126(4) . .
C58 C56 C55 102(3) . .
C57 C56 C55 105(3) . .
C58 C56 C59 108(3) . .
C57 C56 C59 103(3) . .
C55 C56 C59 112(3) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57B C56B C55 111(2) . .
C57B C56B C58B 110(2) . .
C55 C56B C58B 122(2) . .
C57B C56B C59B 103.2(19) . .
C55 C56B C59B 107.2(18) . .
C58B C56B C59B 101.4(19) . .
C56B C57B H57D 109.5 . .
C56B C57B H57E 109.5 . .
H57D C57B H57E 109.5 . .
C56B C57B H57F 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
C56B C58B H58D 109.5 . .
C56B C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
C56B C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C56B C59B H59D 109.5 . .
C56B C59B H59E 109.5 . .
H59D C59B H59E 109.5 . .
C56B C59B H59F 109.5 . .
H59D C59B H59F 109.5 . .
H59E C59B H59F 109.5 . .
C55 C60 C61 112.3(15) . .
C55 C60 H60 123.9 . .
C61 C60 H60 123.9 . .
N6 C61 C60 107.9(17) . .
N6 C61 C62 112.9(15) . .
C60 C61 C62 139.3(17) . .
C63 C62 C64 110.2(12) . .
C63 C62 C61 103.9(15) . .
C64 C62 C61 110.5(15) . .
C63 C62 C65 107.4(12) . .
C64 C62 C65 106.7(13) . .
C61 C62 C65 118.0(14) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C62 C65 H65A 109.5 . .
C62 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C62 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C71 C66 N7 105.8(13) . .
C71 C66 C67 127.4(14) . .
N7 C66 C67 126.5(11) . .
C66 C67 C68 118.2(16) . .
C66 C67 C70 113.3(10) . .
C68 C67 C70 105.4(13) . .
C66 C67 C69 111.0(13) . .
C68 C67 C69 104.1(12) . .
C70 C67 C69 103.4(14) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C66 C71 C72 105.9(14) . .
C66 C71 H71 127.0 . .
C72 C71 H71 127.0 . .
N8 C72 C71 111.0(12) . .
N8 C72 C73 121.8(16) . .
C71 C72 C73 127.2(14) . .
C77 C73 C74 112.2(14) . .
C77 C73 C72 111.6(13) . .
C74 C73 C72 112.0(12) . .
C77 C73 C75 107.1(14) . .
C74 C73 C75 105.3(14) . .
C72 C73 C75 108.3(13) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O14 C76 H76A 109.5 . .
O14 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O14 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C73 C77 H77A 109.5 . .
C73 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C73 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O13 C78 H78A 109.5 . .
O13 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
O13 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O12 C79 O11 127.9(9) . .
O12 C79 C80 120.7(9) . .
O11 C79 C80 111.3(8) . .
N17 C80 N19 115.0(10) . .
N17 C80 C79 111.8(11) . .
N19 C80 C79 110.7(8) . .
N17 C80 H80 106.2 . .
N19 C80 H80 106.2 . .
C79 C80 H80 106.2 . .
C86 C81 N17 103.9(17) . .
C86 C81 C82 129.2(17) . .
N17 C81 C82 126.5(14) . .
C83 C82 C81 115.5(16) . .
C83 C82 C85 105.5(13) . .
C81 C82 C85 109.3(16) . .
C83 C82 C84 113.3(18) . .
C81 C82 C84 106.0(13) . .
C85 C82 C84 106.9(15) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C81 C86 C87 112.9(16) . .
C81 C86 H86 123.6 . .
C87 C86 H86 123.6 . .
N18 C87 C88 121(2) . .
N18 C87 C86 106.2(15) . .
C88 C87 C86 132.3(18) . .
C87 C88 C91B 115.1(15) . .
C87 C88 C90 116(2) . .
C87 C88 C90B 107.9(14) . .
C91B C88 C90B 109.3(13) . .
C87 C88 C91 127(2) . .
C90 C88 C91 99.4(17) . .
C87 C88 C89 111(2) . .
C90 C88 C89 99.5(17) . .
C91 C88 C89 99.5(17) . .
C87 C88 C89B 109.4(17) . .
C91B C88 C89B 107.6(12) . .
C90B C88 C89B 107.3(12) . .
C88 C89 H89A 109.5 . .
C88 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C88 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C88 C90 H90A 109.5 . .
C88 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C88 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C88 C91 H91A 109.5 . .
C88 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C88 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C88 C89B H89D 109.5 . .
C88 C89B H89E 109.5 . .
H89D C89B H89E 109.5 . .
C88 C89B H89F 109.5 . .
H89D C89B H89F 109.5 . .
H89E C89B H89F 109.5 . .
C88 C90B H90D 109.5 . .
C88 C90B H90E 109.5 . .
H90D C90B H90E 109.5 . .
C88 C90B H90F 109.5 . .
H90D C90B H90F 109.5 . .
H90E C90B H90F 109.5 . .
C88 C91B H91D 109.5 . .
C88 C91B H91E 109.5 . .
H91D C91B H91E 109.5 . .
C88 C91B H91F 109.5 . .
H91D C91B H91F 109.5 . .
H91E C91B H91F 109.5 . .
N19 C92 C97 103.6(11) . .
N19 C92 C93 126.7(9) . .
C97 C92 C93 129.7(10) . .
C95 C93 C96 110.0(10) . .
C95 C93 C94 110.5(10) . .
C96 C93 C94 108.6(11) . .
C95 C93 C92 112.0(10) . .
C96 C93 C92 103.8(10) . .
C94 C93 C92 111.7(10) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C93 C96 H96A 109.5 . .
C93 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C93 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C98 C97 C92 108.0(10) . .
C98 C97 H97 126.0 . .
C92 C97 H97 126.0 . .
C97 C98 N20 109.7(11) . .
C97 C98 C99 131.3(10) . .
N20 C98 C99 118.6(12) . .
C100 C99 C102 127.1(19) . .
C100 C99 C98 104.8(11) . .
C102 C99 C98 111.4(10) . .
C100 C99 C101 107.0(13) . .
C102 C99 C101 105.9(11) . .
C98 C99 C101 96.4(14) . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C99 C101 H10D 109.5 . .
C99 C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C99 C101 H10F 109.5 . .
H10D C101 H10F 109.5 . .
H10E C101 H10F 109.5 . .
C99 C102 H10G 109.5 . .
C99 C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C99 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
O18 C103 H10J 109.5 . .
O18 C103 H10K 109.5 . .
H10J C103 H10K 109.5 . .
O18 C103 H10L 109.5 . .
H10J C103 H10L 109.5 . .
H10K C103 H10L 109.5 . .
O18 C13D H13D 109.5 . .
O18 C13D H13E 109.5 . .
H13D C13D H13E 109.5 . .
O18 C13D H13F 109.5 . .
H13D C13D H13F 109.5 . .
H13E C13D H13F 109.5 . .
O17 C104 H10M 109.5 . .
O17 C104 H10N 109.5 . .
H10M C104 H10N 109.5 . .
O17 C104 H10O 109.5 . .
H10M C104 H10O 109.5 . .
H10N C104 H10O 109.5 . .
O19 C105 H10P 109.5 . .
O19 C105 H10Q 109.5 . .
H10P C105 H10Q 109.5 . .
O19 C105 H10R 109.5 . .
H10P C105 H10R 109.5 . .
H10Q C105 H10R 109.5 . .
O16 C106 O15 129.9(7) . .
O16 C106 C107 116.0(7) . .
O15 C106 C107 113.9(7) . .
N13 C107 N15 111.3(7) . .
N13 C107 C106 109.4(7) . .
N15 C107 C106 112.0(7) . .
N13 C107 H107 108.0 . .
N15 C107 H107 108.0 . .
C106 C107 H107 108.0 . .
C113 C108 N13 104.7(8) . .
C113 C108 C109 133.4(10) . .
N13 C108 C109 121.8(10) . .
C110 C109 C112 110.4(10) . .
C110 C109 C111 114.2(12) . .
C112 C109 C111 104.7(10) . .
C110 C109 C108 110.6(9) . .
C112 C109 C108 106.3(11) . .
C111 C109 C108 110.2(9) . .
C109 C110 H11D 109.5 . .
C109 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
C109 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
C109 C111 H11G 109.5 . .
C109 C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
C109 C111 H11I 109.5 . .
H11G C111 H11I 109.5 . .
H11H C111 H11I 109.5 . .
C109 C112 H11J 109.5 . .
C109 C112 H11K 109.5 . .
H11J C112 H11K 109.5 . .
C109 C112 H11L 109.5 . .
H11J C112 H11L 109.5 . .
H11K C112 H11L 109.5 . .
C108 C113 C114 109.9(8) . .
C108 C113 H113 125.0 . .
C114 C113 H113 125.0 . .
N14 C114 C113 111.0(9) . .
N14 C114 C115 119.7(9) . .
C113 C114 C115 128.9(9) . .
C116 C115 C114 109.5(10) . .
C116 C115 C117 107.3(12) . .
C114 C115 C117 108.7(11) . .
C116 C115 C118 111.9(13) . .
C114 C115 C118 110.8(10) . .
C117 C115 C118 108.6(11) . .
C115 C116 H11M 109.5 . .
C115 C116 H11N 109.5 . .
H11M C116 H11N 109.5 . .
C115 C116 H11X 109.5 . .
H11M C116 H11X 109.5 . .
H11N C116 H11X 109.5 . .
C115 C117 H11O 109.5 . .
C115 C117 H11P 109.5 . .
H11O C117 H11P 109.5 . .
C115 C117 H11Q 109.5 . .
H11O C117 H11Q 109.5 . .
H11P C117 H11Q 109.5 . .
C115 C118 H11R 109.5 . .
C115 C118 H11S 109.5 . .
H11R C118 H11S 109.5 . .
C115 C118 H11T 109.5 . .
H11R C118 H11T 109.5 . .
H11S C118 H11T 109.5 . .
C124 C119 N15 106.7(9) . .
C124 C119 C120 127.0(10) . .
N15 C119 C120 125.8(9) . .
C121 C120 C122 111.5(13) . .
C121 C120 C123 108.4(11) . .
C122 C120 C123 105.0(12) . .
C121 C120 C119 115.3(9) . .
C122 C120 C119 109.7(12) . .
C123 C120 C119 106.3(10) . .
C120 C121 H12D 109.5 . .
C120 C121 H12E 109.5 . .
H12D C121 H12E 109.5 . .
C120 C121 H12F 109.5 . .
H12D C121 H12F 109.5 . .
H12E C121 H12F 109.5 . .
C120 C122 H12G 109.5 . .
C120 C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
C120 C122 H12I 109.5 . .
H12G C122 H12I 109.5 . .
H12H C122 H12I 109.5 . .
C120 C123 H12J 109.5 . .
C120 C123 H12K 109.5 . .
H12J C123 H12K 109.5 . .
C120 C123 H12L 109.5 . .
H12J C123 H12L 109.5 . .
H12K C123 H12L 109.5 . .
C119 C124 C125 105.8(9) . .
C119 C124 H124 127.1 . .
C125 C124 H124 127.1 . .
N16 C125 C124 111.6(8) . .
N16 C125 C126 121.0(9) . .
C124 C125 C126 127.4(9) . .
C129 C126 C127 111.6(12) . .
C129 C126 C125 110.5(8) . .
C127 C126 C125 109.5(9) . .
C129 C126 C128 110.0(10) . .
C127 C126 C128 107.7(10) . .
C125 C126 C128 107.5(10) . .
C126 C127 H12M 109.5 . .
C126 C127 H12N 109.5 . .
H12M C127 H12N 109.5 . .
C126 C127 H12O 109.5 . .
H12M C127 H12O 109.5 . .
H12N C127 H12O 109.5 . .
C126 C128 H12P 109.5 . .
C126 C128 H12Q 109.5 . .
H12P C128 H12Q 109.5 . .
C126 C128 H12R 109.5 . .
H12P C128 H12R 109.5 . .
H12Q C128 H12R 109.5 . .
C126 C129 H12S 109.5 . .
C126 C129 H12T 109.5 . .
H12S C129 H12T 109.5 . .
C126 C129 H12U 109.5 . .
H12S C129 H12U 109.5 . .
H12T C129 H12U 109.5 . .
O7 C130 H13G 109.5 . .
O7 C130 H13H 109.5 . .
H13G C130 H13H 109.5 . .
O7 C130 H13I 109.5 . .
H13G C130 H13I 109.5 . .
H13H C130 H13I 109.5 . .
O7 C13O H13J 109.5 . .
O7 C13O H13K 109.5 . .
H13J C13O H13K 109.5 . .
O7 C13O H13L 109.5 . .
H13J C13O H13L 109.5 . .
H13K C13O H13L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.964(6) .
Fe1 O3 1.966(5) .
Fe1 O19 1.979(5) 3_666
Fe1 O20 1.981(5) .
Fe1 O5 2.057(5) .
Fe1 O1 2.057(5) .
Fe2 O10 1.921(7) .
Fe2 O20 1.961(5) .
Fe2 O7 1.973(5) .
Fe2 O4 1.980(6) .
Fe2 O8 2.054(5) .
Fe2 O6 2.057(5) .
Fe3 O10 1.920(6) .
Fe3 O13 1.964(5) .
Fe3 O7 1.980(6) .
Fe3 O14 1.988(6) .
Fe3 O9 2.035(6) .
Fe3 O11 2.074(6) .
Fe4 O13 1.949(5) .
Fe4 O17 1.959(6) .
Fe4 O18 1.980(6) .
Fe4 O14 1.982(5) .
Fe4 O12 2.056(6) .
Fe4 O15 2.066(5) .
Fe5 O18 1.950(5) .
Fe5 O17 1.952(6) .
Fe5 O19 1.964(5) .
Fe5 O3 1.977(5) 3_666
Fe5 O16 2.050(5) .
Fe5 O2 2.055(5) 3_666
O1 C1 1.245(11) .
O2 C1 1.225(10) .
O2 Fe5 2.055(5) 3_666
O3 C25 1.422(9) .
O3 Fe5 1.977(5) 3_666
O4 C26 1.384(10) .
O5 C27 1.260(10) .
O6 C27 1.246(10) .
O7 C13O 1.400(17) .
O7 C130 1.491(18) .
O8 C53 1.226(11) .
O9 C53 1.254(11) .
O10 C52 1.480(12) .
O11 C79 1.273(11) .
O12 C79 1.217(11) .
O13 C78 1.430(10) .
O14 C76 1.399(13) .
O15 C106 1.241(9) .
O16 C106 1.230(10) .
O17 C104 1.439(11) .
O18 C103 1.38(2) .
O18 C13D 1.436(16) .
O19 C105 1.470(13) .
O19 Fe1 1.979(5) 3_666
O20 C28 1.463(12) .
N1 N2 1.364(12) .
N1 C3 1.410(14) .
N1 C2 1.434(12) .
N2 C9 1.404(16) .
N3 N4 1.347(11) .
N3 C14 1.362(12) .
N3 C2 1.455(13) .
N4 C20 1.254(13) .
N5 C55 1.332(15) .
N5 N6 1.365(13) .
N5 C54 1.3998(10) .
N6 C61 1.256(17) .
N7 N8 1.353(14) .
N7 C66 1.385(18) .
N7 C54 1.436(14) .
N8 C72 1.307(17) .
N9 N10 1.351(11) .
N9 C41 1.407(12) .
N9 C29 1.414(12) .
N10 C47 1.336(15) .
N11 N12 1.356(10) .
N11 C30 1.385(12) .
N11 C29 1.449(11) .
N12 C36 1.350(13) .
N13 N14 1.362(10) .
N13 C107 1.392(11) .
N13 C108 1.427(11) .
N14 C114 1.338(12) .
N15 N16 1.354(10) .
N15 C119 1.382(13) .
N15 C107 1.446(11) .
N16 C125 1.314(11) .
N17 N18 1.342(16) .
N17 C80 1.365(15) .
N17 C81 1.436(19) .
N18 C87 1.337(19) .
N19 N20 1.325(14) .
N19 C92 1.366(14) .
N19 C80 1.452(13) .
N20 C98 1.407(14) .
C1 C2 1.562(12) .
C2 H2 1.0000 .
C3 C8 1.308(19) .
C3 C4 1.48(2) .
C4 C6 1.49(2) .
C4 C7 1.53(2) .
C4 C5 1.55(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.35(2) .
C8 H8 0.9500 .
C9 C10 1.56(2) .
C10 C13 1.42(2) .
C10 C12 1.45(3) .
C10 C11 1.47(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C19 1.357(15) .
C14 C15 1.508(14) .
C15 C17 1.455(15) .
C15 C18 1.514(13) .
C15 C16 1.600(17) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.407(14) .
C19 H19 0.9500 .
C20 C21 1.545(16) .
C21 C23 1.44(2) .
C21 C24 1.486(16) .
C21 C22 1.529(16) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.528(12) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 1.0000 .
C30 C35 1.335(13) .
C30 C31 1.522(14) .
C31 C32 1.473(16) .
C31 C33 1.530(15) .
C31 C34 1.530(13) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
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 C36 1.346(16) .
C35 H35 0.9500 .
C36 C37 1.524(15) .
C37 C39B 1.44(2) .
C37 C38B 1.47(2) .
C37 C40 1.50(2) .
C37 C40B 1.50(2) .
C37 C38 1.54(2) .
C37 C39 1.54(2) .
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 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39B H39D 0.9800 .
C39B H39E 0.9800 .
C39B H39F 0.9800 .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C41 C46 1.372(17) .
C41 C42 1.452(17) .
C42 C44 1.526(17) .
C42 C45 1.540(14) .
C42 C43 1.552(14) .
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 1.352(18) .
C46 H46 0.9500 .
C47 C48 1.70(2) .
C48 C50B 1.306(7) .
C48 C49B 1.321(7) .
C48 C51B 1.333(9) .
C48 C49 1.430(8) .
C48 C51 1.484(8) .
C48 C50 1.584(11) .
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 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.575(13) .
C54 H54 1.0000 .
C55 C60 1.24(2) .
C55 C56 1.48(2) .
C55 C56B 1.54(2) .
C56 C58 1.30(5) .
C56 C57 1.44(6) .
C56 C59 1.67(5) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C56B C57B 1.53(5) .
C56B C58B 1.55(4) .
C56B C59B 1.67(4) .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C59B H59D 0.9800 .
C59B H59E 0.9800 .
C59B H59F 0.9800 .
C60 C61 1.41(2) .
C60 H60 0.9500 .
C61 C62 1.57(3) .
C62 C63 1.537(17) .
C62 C64 1.541(17) .
C62 C65 1.581(18) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C71 1.369(18) .
C66 C67 1.46(2) .
C67 C68 1.488(19) .
C67 C70 1.56(2) .
C67 C69 1.60(2) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.40(2) .
C71 H71 0.9500 .
C72 C73 1.499(18) .
C73 C77 1.48(2) .
C73 C74 1.49(2) .
C73 C75 1.58(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 C80 1.530(15) .
C80 H80 1.0000 .
C81 C86 1.21(2) .
C81 C82 1.44(2) .
C82 C83 1.43(2) .
C82 C85 1.552(19) .
C82 C84 1.56(3) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C87 1.45(3) .
C86 H86 0.9500 .
C87 C88 1.40(2) .
C88 C91B 1.564(17) .
C88 C90 1.57(2) .
C88 C90B 1.575(17) .
C88 C91 1.58(2) .
C88 C89 1.587(19) .
C88 C89B 1.595(17) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C89B H89D 0.9800 .
C89B H89E 0.9800 .
C89B H89F 0.9800 .
C90B H90D 0.9800 .
C90B H90E 0.9800 .
C90B H90F 0.9800 .
C91B H91D 0.9800 .
C91B H91E 0.9800 .
C91B H91F 0.9800 .
C92 C97 1.405(16) .
C92 C93 1.522(18) .
C93 C95 1.477(17) .
C93 C96 1.508(16) .
C93 C94 1.519(17) .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.362(18) .
C97 H97 0.9500 .
C98 C99 1.59(2) .
C99 C100 1.392(18) .
C99 C102 1.41(2) .
C99 C101 1.65(2) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C101 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C102 H10I 0.9800 .
C103 H10J 0.9800 .
C103 H10K 0.9800 .
C103 H10L 0.9800 .
C13D H13D 0.9800 .
C13D H13E 0.9800 .
C13D H13F 0.9800 .
C104 H10M 0.9800 .
C104 H10N 0.9800 .
C104 H10O 0.9800 .
C105 H10P 0.9800 .
C105 H10Q 0.9800 .
C105 H10R 0.9800 .
C106 C107 1.558(11) .
C107 H107 1.0000 .
C108 C113 1.306(15) .
C108 C109 1.541(15) .
C109 C110 1.432(17) .
C109 C112 1.489(18) .
C109 C111 1.532(16) .
C110 H11D 0.9800 .
C110 H11E 0.9800 .
C110 H11F 0.9800 .
C111 H11G 0.9800 .
C111 H11H 0.9800 .
C111 H11I 0.9800 .
C112 H11J 0.9800 .
C112 H11K 0.9800 .
C112 H11L 0.9800 .
C113 C114 1.355(14) .
C113 H113 0.9500 .
C114 C115 1.521(16) .
C115 C116 1.480(19) .
C115 C117 1.54(2) .
C115 C118 1.54(2) .
C116 H11M 0.9800 .
C116 H11N 0.9800 .
C116 H11X 0.9800 .
C117 H11O 0.9800 .
C117 H11P 0.9800 .
C117 H11Q 0.9800 .
C118 H11R 0.9800 .
C118 H11S 0.9800 .
C118 H11T 0.9800 .
C119 C124 1.323(13) .
C119 C120 1.542(15) .
C120 C121 1.413(16) .
C120 C122 1.49(2) .
C120 C123 1.510(19) .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
C123 H12J 0.9800 .
C123 H12K 0.9800 .
C123 H12L 0.9800 .
C124 C125 1.413(14) .
C124 H124 0.9500 .
C125 C126 1.526(14) .
C126 C129 1.451(15) .
C126 C127 1.489(17) .
C126 C128 1.545(15) .
C127 H12M 0.9800 .
C127 H12N 0.9800 .
C127 H12O 0.9800 .
C128 H12P 0.9800 .
C128 H12Q 0.9800 .
C128 H12R 0.9800 .
C129 H12S 0.9800 .
C129 H12T 0.9800 .
C129 H12U 0.9800 .
C130 H13G 0.9800 .
C130 H13H 0.9800 .
C130 H13I 0.9800 .
C13O H13J 0.9800 .
C13O H13K 0.9800 .
C13O H13L 0.9800 .
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
C3 N1 N2 C9 -3.1(12) .
C2 N1 N2 C9 -171.1(9) .
C14 N3 N4 C20 -2.2(11) .
C2 N3 N4 C20 -177.5(8) .
C55 N5 N6 C61 0.5(14) .
C54 N5 N6 C61 -167.4(10) .
C66 N7 N8 C72 -2.5(12) .
C54 N7 N8 C72 -177.0(9) .
C41 N9 N10 C47 1.1(10) .
C29 N9 N10 C47 172.2(8) .
C30 N11 N12 C36 1.8(11) .
C29 N11 N12 C36 172.2(8) .
C107 N13 N14 C114 -171.6(7) .
C108 N13 N14 C114 -0.2(9) .
C119 N15 N16 C125 -3.1(9) .
C107 N15 N16 C125 -172.1(7) .
C80 N17 N18 C87 172.2(10) .
C81 N17 N18 C87 7.5(13) .
C92 N19 N20 C98 4.2(12) .
C80 N19 N20 C98 175.2(9) .
Fe5 O2 C1 O1 -6.8(12) 3_666
Fe5 O2 C1 C2 175.7(5) 3_666
Fe1 O1 C1 O2 3.9(12) .
Fe1 O1 C1 C2 -178.7(5) .
N2 N1 C2 N3 90.3(9) .
C3 N1 C2 N3 -75.2(14) .
N2 N1 C2 C1 -33.4(11) .
C3 N1 C2 C1 161.2(11) .
N4 N3 C2 N1 -29.6(11) .
C14 N3 C2 N1 156.2(9) .
N4 N3 C2 C1 93.0(9) .
C14 N3 C2 C1 -81.3(11) .
O2 C1 C2 N1 -63.1(10) .
O1 C1 C2 N1 119.0(9) .
O2 C1 C2 N3 174.3(7) .
O1 C1 C2 N3 -3.6(11) .
N2 N1 C3 C8 -0.4(14) .
C2 N1 C3 C8 165.0(12) .
N2 N1 C3 C4 179.6(12) .
C2 N1 C3 C4 -15(2) .
C8 C3 C4 C6 124.6(18) .
N1 C3 C4 C6 -55.5(19) .
C8 C3 C4 C7 5(2) .
N1 C3 C4 C7 -175.4(13) .
C8 C3 C4 C5 -111.6(18) .
N1 C3 C4 C5 68.3(18) .
N1 C3 C8 C9 4.1(16) .
C4 C3 C8 C9 -176.0(15) .
C3 C8 C9 N2 -6.5(19) .
C3 C8 C9 C10 -173.6(16) .
N1 N2 C9 C8 5.7(15) .
N1 N2 C9 C10 174.4(13) .
C8 C9 C10 C13 -172.3(17) .
N2 C9 C10 C13 21(2) .
C8 C9 C10 C12 54(2) .
N2 C9 C10 C12 -112.6(17) .
C8 C9 C10 C11 -50(3) .
N2 C9 C10 C11 143.7(15) .
N4 N3 C14 C19 0.9(10) .
C2 N3 C14 C19 175.4(9) .
N4 N3 C14 C15 -179.7(9) .
C2 N3 C14 C15 -5.1(16) .
C19 C14 C15 C17 -4.3(14) .
N3 C14 C15 C17 176.4(10) .
C19 C14 C15 C18 -129.9(11) .
N3 C14 C15 C18 50.8(15) .
C19 C14 C15 C16 113.4(12) .
N3 C14 C15 C16 -66.0(12) .
N3 C14 C19 C20 0.7(11) .
C15 C14 C19 C20 -178.8(9) .
N3 N4 C20 C19 2.7(12) .
N3 N4 C20 C21 178.7(10) .
C14 C19 C20 N4 -2.2(13) .
C14 C19 C20 C21 -178.1(10) .
N4 C20 C21 C23 -116.3(13) .
C19 C20 C21 C23 59.2(15) .
N4 C20 C21 C24 3.1(16) .
C19 C20 C21 C24 178.6(12) .
N4 C20 C21 C22 125.4(12) .
C19 C20 C21 C22 -59.1(16) .
Fe2 O6 C27 O5 -6.6(12) .
Fe2 O6 C27 C29 -177.9(5) .
Fe1 O5 C27 O6 9.7(11) .
Fe1 O5 C27 C29 -179.0(5) .
N10 N9 C29 N11 29.5(10) .
C41 N9 C29 N11 -161.0(8) .
N10 N9 C29 C27 -92.4(9) .
C41 N9 C29 C27 77.1(10) .
N12 N11 C29 N9 -90.9(9) .
C30 N11 C29 N9 77.0(12) .
N12 N11 C29 C27 34.7(10) .
C30 N11 C29 C27 -157.4(9) .
O6 C27 C29 N9 5.5(10) .
O5 C27 C29 N9 -166.9(7) .
O6 C27 C29 N11 -118.4(8) .
O5 C27 C29 N11 69.2(9) .
N12 N11 C30 C35 -2.5(11) .
C29 N11 C30 C35 -170.8(9) .
N12 N11 C30 C31 -178.3(9) .
C29 N11 C30 C31 13.5(17) .
C35 C30 C31 C32 -117.4(12) .
N11 C30 C31 C32 57.4(13) .
C35 C30 C31 C33 117.1(12) .
N11 C30 C31 C33 -68.1(13) .
C35 C30 C31 C34 2.7(16) .
N11 C30 C31 C34 177.5(10) .
N11 C30 C35 C36 2.0(12) .
C31 C30 C35 C36 177.6(11) .
C30 C35 C36 N12 -1.0(14) .
C30 C35 C36 C37 176.0(11) .
N11 N12 C36 C35 -0.5(12) .
N11 N12 C36 C37 -177.7(10) .
C35 C36 C37 C39B 158.1(17) .
N12 C36 C37 C39B -25.0(19) .
C35 C36 C37 C38B 31(2) .
N12 C36 C37 C38B -152.4(16) .
C35 C36 C37 C40 -129.9(17) .
N12 C36 C37 C40 46.9(18) .
C35 C36 C37 C40B -84.8(18) .
N12 C36 C37 C40B 92.0(16) .
C35 C36 C37 C38 -5.8(19) .
N12 C36 C37 C38 171.0(15) .
C35 C36 C37 C39 110.4(17) .
N12 C36 C37 C39 -72.7(16) .
N10 N9 C41 C46 -1.4(10) .
C29 N9 C41 C46 -171.6(8) .
N10 N9 C41 C42 -178.6(9) .
C29 N9 C41 C42 11.2(15) .
C46 C41 C42 C44 125.5(12) .
N9 C41 C42 C44 -58.1(13) .
C46 C41 C42 C45 6.9(14) .
N9 C41 C42 C45 -176.7(9) .
C46 C41 C42 C43 -110.9(12) .
N9 C41 C42 C43 65.5(13) .
N9 C41 C46 C47 1.2(11) .
C42 C41 C46 C47 178.3(10) .
N9 N10 C47 C46 -0.2(11) .
N9 N10 C47 C48 175.2(7) .
C41 C46 C47 N10 -0.7(13) .
C41 C46 C47 C48 -175.7(9) .
N10 C47 C48 C50B -75.9(10) .
C46 C47 C48 C50B 98.8(11) .
N10 C47 C48 C49B 163.8(8) .
C46 C47 C48 C49B -21.6(12) .
N10 C47 C48 C51B 44.6(10) .
C46 C47 C48 C51B -140.8(10) .
N10 C47 C48 C49 104.2(9) .
C46 C47 C48 C49 -81.2(12) .
N10 C47 C48 C51 -30.6(10) .
C46 C47 C48 C51 144.1(10) .
N10 C47 C48 C50 -134.7(9) .
C46 C47 C48 C50 39.9(16) .
Fe2 O8 C53 O9 -15.1(15) .
Fe2 O8 C53 C54 170.4(6) .
Fe3 O9 C53 O8 8.2(15) .
Fe3 O9 C53 C54 -177.3(6) .
C55 N5 C54 N7 -77.9(14) .
N6 N5 C54 N7 88.2(11) .
C55 N5 C54 C53 157.9(11) .
N6 N5 C54 C53 -36.0(12) .
N8 N7 C54 N5 -25.2(12) .
C66 N7 C54 N5 161.7(10) .
N8 N7 C54 C53 96.4(11) .
C66 N7 C54 C53 -76.7(13) .
O8 C53 C54 N5 -66.8(11) .
O9 C53 C54 N5 118.0(10) .
O8 C53 C54 N7 169.8(9) .
O9 C53 C54 N7 -5.3(14) .
N6 N5 C55 C60 -2.2(16) .
C54 N5 C55 C60 164.2(13) .
N6 N5 C55 C56 174(3) .
C54 N5 C55 C56 -19(3) .
N6 N5 C55 C56B -171.6(16) .
C54 N5 C55 C56B -5(2) .
C60 C55 C56 C58 -101(3) .
N5 C55 C56 C58 83(4) .
C60 C55 C56 C57 126(3) .
N5 C55 C56 C57 -50(4) .
C60 C55 C56 C59 15(4) .
N5 C55 C56 C59 -161(2) .
C60 C55 C56B C57B 125(3) .
N5 C55 C56B C57B -69(3) .
C60 C55 C56B C58B -103(3) .
N5 C55 C56B C58B 63(3) .
C60 C55 C56B C59B 13(3) .
N5 C55 C56B C59B 178.9(15) .
N5 C55 C60 C61 3.0(18) .
C56 C55 C60 C61 -174(2) .
C56B C55 C60 C61 171(2) .
N5 N6 C61 C60 1.2(14) .
N5 N6 C61 C62 -178.2(10) .
C55 C60 C61 N6 -2.9(19) .
C55 C60 C61 C62 176.3(16) .
N6 C61 C62 C63 -107.3(14) .
C60 C61 C62 C63 74(2) .
N6 C61 C62 C64 134.5(13) .
C60 C61 C62 C64 -45(2) .
N6 C61 C62 C65 11.4(17) .
C60 C61 C62 C65 -167.7(18) .
N8 N7 C66 C71 1.3(12) .
C54 N7 C66 C71 174.8(10) .
N8 N7 C66 C67 176.1(11) .
C54 N7 C66 C67 -10.4(19) .
C71 C66 C67 C68 107.4(17) .
N7 C66 C67 C68 -66.3(18) .
C71 C66 C67 C70 -128.6(14) .
N7 C66 C67 C70 57.8(17) .
C71 C66 C67 C69 -12.8(19) .
N7 C66 C67 C69 173.6(12) .
N7 C66 C71 C72 0.4(13) .
C67 C66 C71 C72 -174.4(12) .
N7 N8 C72 C71 2.8(13) .
N7 N8 C72 C73 -175.5(10) .
C66 C71 C72 N8 -2.0(14) .
C66 C71 C72 C73 176.1(11) .
N8 C72 C73 C77 -7.6(17) .
C71 C72 C73 C77 174.4(14) .
N8 C72 C73 C74 119.1(15) .
C71 C72 C73 C74 -58.9(19) .
N8 C72 C73 C75 -125.3(15) .
C71 C72 C73 C75 56.8(17) .
Fe4 O12 C79 O11 -1.3(15) .
Fe4 O12 C79 C80 179.6(7) .
Fe3 O11 C79 O12 4.4(15) .
Fe3 O11 C79 C80 -176.4(7) .
N18 N17 C80 N19 -92.0(13) .
C81 N17 C80 N19 68.8(18) .
N18 N17 C80 C79 35.4(13) .
C81 N17 C80 C79 -163.9(11) .
N20 N19 C80 N17 36.3(15) .
C92 N19 C80 N17 -154.8(12) .
N20 N19 C80 C79 -91.6(11) .
C92 N19 C80 C79 77.3(16) .
O12 C79 C80 N17 -116.5(11) .
O11 C79 C80 N17 64.2(13) .
O12 C79 C80 N19 13.1(15) .
O11 C79 C80 N19 -166.2(10) .
N18 N17 C81 C86 -6.0(14) .
C80 N17 C81 C86 -167.1(13) .
N18 N17 C81 C82 -179.1(14) .
C80 N17 C81 C82 20(2) .
C86 C81 C82 C83 -117.8(19) .
N17 C81 C82 C83 54(2) .
C86 C81 C82 C85 1(3) .
N17 C81 C82 C85 172.3(14) .
C86 C81 C82 C84 115.9(18) .
N17 C81 C82 C84 -72.8(18) .
N17 C81 C86 C87 1.9(16) .
C82 C81 C86 C87 174.7(15) .
N17 N18 C87 C88 -177.0(11) .
N17 N18 C87 C86 -6.0(13) .
C81 C86 C87 N18 2.6(17) .
C81 C86 C87 C88 172.1(14) .
N18 C87 C88 C91B 42.8(19) .
C86 C87 C88 C91B -125.5(17) .
N18 C87 C88 C90 -141.4(18) .
C86 C87 C88 C90 50(2) .
N18 C87 C88 C90B -79.5(15) .
C86 C87 C88 C90B 112.2(17) .
N18 C87 C88 C91 -15(2) .
C86 C87 C88 C91 177(2) .
N18 C87 C88 C89 106(2) .
C86 C87 C88 C89 -63(2) .
N18 C87 C88 C89B 164.0(13) .
C86 C87 C88 C89B -4.2(19) .
N20 N19 C92 C97 -2.2(12) .
C80 N19 C92 C97 -170.9(11) .
N20 N19 C92 C93 179.3(10) .
C80 N19 C92 C93 10.7(18) .
N19 C92 C93 C95 -59.3(14) .
C97 C92 C93 C95 122.6(12) .
N19 C92 C93 C96 -177.9(10) .
C97 C92 C93 C96 4.0(16) .
N19 C92 C93 C94 65.2(14) .
C97 C92 C93 C94 -112.9(13) .
N19 C92 C97 C98 -0.9(13) .
C93 C92 C97 C98 177.5(11) .
C92 C97 C98 N20 3.5(15) .
C92 C97 C98 C99 175.8(14) .
N19 N20 C98 C97 -4.6(13) .
N19 N20 C98 C99 -178.0(11) .
C97 C98 C99 C100 165.0(16) .
N20 C98 C99 C100 -23.3(19) .
C97 C98 C99 C102 -54(2) .
N20 C98 C99 C102 117.3(14) .
C97 C98 C99 C101 55.4(18) .
N20 C98 C99 C101 -132.9(11) .
Fe5 O16 C106 O15 10.2(13) .
Fe5 O16 C106 C107 -174.9(5) .
Fe4 O15 C106 O16 -14.4(12) .
Fe4 O15 C106 C107 170.7(5) .
N14 N13 C107 N15 86.0(8) .
C108 N13 C107 N15 -82.9(12) .
N14 N13 C107 C106 -38.4(9) .
C108 N13 C107 C106 152.8(9) .
N16 N15 C107 N13 -26.7(10) .
C119 N15 C107 N13 166.9(8) .
N16 N15 C107 C106 96.2(8) .
C119 N15 C107 C106 -70.3(11) .
O16 C106 C107 N13 120.6(8) .
O15 C106 C107 N13 -63.8(9) .
O16 C106 C107 N15 -3.3(11) .
O15 C106 C107 N15 172.3(7) .
N14 N13 C108 C113 -1.1(10) .
C107 N13 C108 C113 168.3(9) .
N14 N13 C108 C109 -179.6(8) .
C107 N13 C108 C109 -10.2(15) .
C113 C108 C109 C110 121.8(14) .
N13 C108 C109 C110 -60.3(13) .
C113 C108 C109 C112 1.8(16) .
N13 C108 C109 C112 179.8(9) .
C113 C108 C109 C111 -111.1(14) .
N13 C108 C109 C111 66.9(13) .
N13 C108 C113 C114 2.0(11) .
C109 C108 C113 C114 -179.8(10) .
N13 N14 C114 C113 1.4(10) .
N13 N14 C114 C115 176.0(8) .
C108 C113 C114 N14 -2.3(11) .
C108 C113 C114 C115 -176.2(9) .
N14 C114 C115 C116 -102.8(12) .
C113 C114 C115 C116 70.6(15) .
N14 C114 C115 C117 140.3(10) .
C113 C114 C115 C117 -46.3(14) .
N14 C114 C115 C118 21.1(13) .
C113 C114 C115 C118 -165.5(11) .
N16 N15 C119 C124 3.9(10) .
C107 N15 C119 C124 170.9(8) .
N16 N15 C119 C120 176.5(8) .
C107 N15 C119 C120 -16.5(14) .
C124 C119 C120 C121 -130.1(12) .
N15 C119 C120 C121 58.8(15) .
C124 C119 C120 C122 103.1(14) .
N15 C119 C120 C122 -68.0(14) .
C124 C119 C120 C123 -10.0(14) .
N15 C119 C120 C123 178.9(9) .
N15 C119 C124 C125 -2.9(10) .
C120 C119 C124 C125 -175.4(9) .
N15 N16 C125 C124 1.2(9) .
N15 N16 C125 C126 -177.3(8) .
C119 C124 C125 N16 1.1(10) .
C119 C124 C125 C126 179.5(9) .
N16 C125 C126 C129 -127.3(11) .
C124 C125 C126 C129 54.4(14) .
N16 C125 C126 C127 -4.0(13) .
C124 C125 C126 C127 177.7(10) .
N16 C125 C126 C128 112.7(11) .
C124 C125 C126 C128 -65.6(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.141 0.462 -0.038 3577 1532 ' '
2 0.131 0.276 0.369 12 1 ' '
3 0.369 0.776 0.131 13 1 ' '
4 0.631 0.224 0.869 13 1 ' '
5 0.869 0.724 0.631 13 1 ' '
