#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:13:28 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158030.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_7158030
loop_
_publ_author_name
'Liu, Ya-Zhou'
'Mu, Xiao'
'Chan, Cheih-Kai'
'Robeyns, Koen'
'Wang, Cheng-Chung'
'Singleton, Michael L.'
_publ_section_title
;
 Water binding stabilizes stacked conformations of ferrocene containing
 sheet-like aromatic oligoamides.
;
_journal_issue                   25
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5521
_journal_page_last               5524
_journal_paper_doi               10.1039/d1ob00580d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety
'2(C54 H50 Fe N12 O8), 3(C4 H8 O), 5(H2 O) [+ solvent]'
_chemical_formula_sum            'C120 H134 Fe2 N24 O24'
_chemical_formula_weight         2408.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.8778(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0152(3)
_cell_length_b                   32.0600(7)
_cell_length_c                   27.4484(5)
_cell_measurement_reflns_used    14040
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1780
_cell_measurement_theta_min      2.9260
_cell_volume                     12069.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '180 images, ΔΦ 1.0° '
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48565
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.817
_diffrn_reflns_theta_max         23.817
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1788
_refine_ls_number_reflns         18404
_refine_ls_number_restraints     633
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0638
_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)+(0.0800P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11890
_reflns_number_total             18404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00580d3.cif
_cod_data_source_block           ms_y_FPPP
_cod_depositor_comments          'Adding full bibliography for 7158030.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158030
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.02535(4) 0.24486(2) -0.00086(2) 0.04432(19) Uani 1 1 d . . . . .
C2 C 1.0352(3) 0.28574(14) -0.05656(15) 0.0467(11) Uani 1 1 d . . . . .
H2 H 0.9881 0.2892 -0.0866 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1157(3) 0.25780(15) -0.04916(16) 0.0529(12) Uani 1 1 d . . . . .
H3 H 1.1321 0.2395 -0.0734 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1670(3) 0.26201(16) 0.00059(17) 0.0565(13) Uani 1 1 d . . . . .
H4 H 1.2237 0.2468 0.0155 0.068 Uiso 1 1 calc R U . . .
C5 C 1.1200(3) 0.29252(15) 0.02442(15) 0.0500(12) Uani 1 1 d . . . . .
H5 H 1.1396 0.3015 0.0580 0.060 Uiso 1 1 calc R U . . .
C6 C 1.0373(3) 0.30763(14) -0.01119(14) 0.0421(11) Uani 1 1 d . . . . .
C7 C 0.9667(3) 0.33964(13) -0.00375(14) 0.0395(10) Uani 1 1 d . . . . .
O8 O 0.9017(2) 0.35214(9) -0.03753(10) 0.0482(8) Uani 1 1 d . . . . .
N9 N 0.9798(2) 0.35534(11) 0.04410(12) 0.0421(9) Uani 1 1 d . . . . .
H9 H 1.0281 0.3444 0.0660 0.051 Uiso 1 1 calc R U . . .
C10 C 0.9259(3) 0.38639(13) 0.06188(14) 0.0377(10) Uani 1 1 d . . . . .
C11 C 0.8753(3) 0.41763(14) 0.03246(16) 0.0462(11) Uani 1 1 d . . . . .
H11 H 0.8724 0.4183 -0.0024 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8299(3) 0.44736(14) 0.05495(17) 0.0511(12) Uani 1 1 d . . . . .
H12 H 0.7953 0.4692 0.0356 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8336(3) 0.44595(14) 0.10581(16) 0.0478(11) Uani 1 1 d . . . . .
H13 H 0.8027 0.4666 0.1220 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8843(3) 0.41334(14) 0.13191(15) 0.0411(10) Uani 1 1 d . . . . .
N15 N 0.9288(2) 0.38354(11) 0.11085(11) 0.0373(8) Uani 1 1 d . . . . .
N16 N 0.8919(2) 0.40726(11) 0.18318(12) 0.0421(9) Uani 1 1 d . . . . .
H16 H 0.9123 0.3824 0.1942 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8726(3) 0.43408(15) 0.21844(15) 0.0414(10) Uani 1 1 d . . . . .
O18 O 0.8437(2) 0.46983(10) 0.21072(11) 0.0560(8) Uani 1 1 d . . . . .
C19 C 0.8915(3) 0.41455(15) 0.26961(15) 0.0414(11) Uani 1 1 d . . . . .
C20 C 0.8716(3) 0.43711(15) 0.30899(16) 0.0477(11) Uani 1 1 d . . . . .
H20 H 0.8496 0.4652 0.3048 0.057 Uiso 1 1 calc R U . . .
C21 C 0.8847(3) 0.41761(16) 0.35518(16) 0.0502(12) Uani 1 1 d D . . . .
C22 C 0.9195(3) 0.37763(16) 0.36024(16) 0.0472(11) Uani 1 1 d . . . . .
H22 H 0.9309 0.3640 0.3916 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9378(3) 0.35745(15) 0.31829(15) 0.0437(11) Uani 1 1 d . . . . .
N24 N 0.9236(2) 0.37501(11) 0.27325(12) 0.0397(8) Uani 1 1 d . . . . .
O25 O 0.8534(9) 0.4418(3) 0.3907(3) 0.053(3) Uani 0.721(10) 1 d D U P A 9
C26 C 0.8538(11) 0.4216(3) 0.4379(4) 0.061(3) Uani 0.721(10) 1 d D U P A 9
H26A H 0.9208 0.4127 0.4533 0.073 Uiso 0.721(10) 1 calc R U P A 9
H26B H 0.8116 0.3965 0.4326 0.073 Uiso 0.721(10) 1 calc R U P A 9
C27 C 0.8164(6) 0.4518(3) 0.4715(3) 0.063(2) Uani 0.721(10) 1 d D U P A 9
H27 H 0.8625 0.4759 0.4782 0.075 Uiso 0.721(10) 1 calc R U P A 9
C28 C 0.7177(5) 0.4679(3) 0.4480(3) 0.080(3) Uani 0.721(10) 1 d D U P A 9
H28A H 0.6962 0.4880 0.4704 0.121 Uiso 0.721(10) 1 calc R U P A 9
H28B H 0.6715 0.4446 0.4417 0.121 Uiso 0.721(10) 1 calc R U P A 9
H28C H 0.7207 0.4817 0.4165 0.121 Uiso 0.721(10) 1 calc R U P A 9
C29 C 0.8135(11) 0.4304(4) 0.5204(3) 0.110(5) Uani 0.721(10) 1 d D U P A 9
H29A H 0.8795 0.4219 0.5367 0.165 Uiso 0.721(10) 1 calc R U P A 9
H29B H 0.7714 0.4058 0.5141 0.165 Uiso 0.721(10) 1 calc R U P A 9
H29C H 0.7876 0.4498 0.5422 0.165 Uiso 0.721(10) 1 calc R U P A 9
O25B O 0.873(3) 0.4369(8) 0.3986(7) 0.049(6) Uani 0.279(10) 1 d D U P A 10
C26B C 0.857(3) 0.4104(7) 0.4389(10) 0.053(6) Uani 0.279(10) 1 d D U P A 10
H26C H 0.9203 0.4006 0.4586 0.064 Uiso 0.279(10) 1 calc R U P A 10
H26D H 0.8180 0.3857 0.4254 0.064 Uiso 0.279(10) 1 calc R U P A 10
C27B C 0.8036(15) 0.4351(5) 0.4717(7) 0.058(6) Uani 0.279(10) 1 d D U P A 10
H27B H 0.7360 0.4410 0.4529 0.069 Uiso 0.279(10) 1 calc R U P A 10
C28B C 0.8545(18) 0.4754(5) 0.4870(8) 0.098(8) Uani 0.279(10) 1 d D U P A 10
H28D H 0.9142 0.4700 0.5119 0.147 Uiso 0.279(10) 1 calc R U P A 10
H28E H 0.8115 0.4936 0.5014 0.147 Uiso 0.279(10) 1 calc R U P A 10
H28F H 0.8711 0.4889 0.4579 0.147 Uiso 0.279(10) 1 calc R U P A 10
C29B C 0.798(3) 0.4093(7) 0.5175(9) 0.080(8) Uani 0.279(10) 1 d D U P A 10
H29D H 0.7649 0.4254 0.5394 0.121 Uiso 0.279(10) 1 calc R U P A 10
H29E H 0.8642 0.4023 0.5354 0.121 Uiso 0.279(10) 1 calc R U P A 10
H29F H 0.7618 0.3835 0.5073 0.121 Uiso 0.279(10) 1 calc R U P A 10
C30 C 0.9740(3) 0.31359(16) 0.32358(16) 0.0476(11) Uani 1 1 d . . . . .
O31 O 0.9941(2) 0.29660(11) 0.36390(11) 0.0633(9) Uani 1 1 d . . . . .
N32 N 0.9784(2) 0.29490(12) 0.27935(12) 0.0433(9) Uani 1 1 d . . . . .
H32 H 0.9617 0.3106 0.2527 0.052 Uiso 1 1 calc R U . . .
C33 C 1.0060(3) 0.25410(14) 0.27100(15) 0.0422(11) Uani 1 1 d . . . . .
N34 N 0.9913(2) 0.24435(12) 0.22246(12) 0.0440(9) Uani 1 1 d . . . . .
C35 C 1.0139(3) 0.20553(15) 0.21136(17) 0.0513(12) Uani 1 1 d . . . . .
H35 H 1.0032 0.1981 0.1772 0.062 Uiso 1 1 calc R U . . .
C36 C 1.0515(3) 0.17540(15) 0.24597(18) 0.0558(12) Uani 1 1 d . . . . .
H36 H 1.0660 0.1481 0.2362 0.067 Uiso 1 1 calc R U . . .
C37 C 1.0671(3) 0.18698(16) 0.29544(17) 0.0554(12) Uani 1 1 d . . . . .
H37 H 1.0938 0.1674 0.3206 0.067 Uiso 1 1 calc R U . . .
C38 C 1.0445(3) 0.22628(16) 0.30861(16) 0.0520(12) Uani 1 1 d . . . . .
H38 H 1.0549 0.2343 0.3426 0.062 Uiso 1 1 calc R U . . .
C42 C 0.9126(3) 0.20459(14) -0.02654(16) 0.0490(11) Uani 1 1 d . . . . .
H42 H 0.8745 0.2034 -0.0594 0.059 Uiso 1 1 calc R U . . .
C43 C 0.9999(3) 0.18207(15) -0.00847(17) 0.0556(12) Uani 1 1 d . . . . .
H43 H 1.0301 0.1632 -0.0272 0.067 Uiso 1 1 calc R U . . .
C44 C 1.0343(4) 0.19249(15) 0.04213(17) 0.0565(13) Uani 1 1 d . . . . .
H44 H 1.0915 0.1817 0.0631 0.068 Uiso 1 1 calc R U . . .
C45 C 0.9694(3) 0.22160(15) 0.05614(16) 0.0513(12) Uani 1 1 d . . . . .
H45 H 0.9755 0.2340 0.0881 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8921(3) 0.22926(14) 0.01334(15) 0.0463(11) Uani 1 1 d . . . . .
C47 C 0.8077(3) 0.25820(14) 0.00691(15) 0.0430(11) Uani 1 1 d . . . . .
O48 O 0.7411(2) 0.25674(9) -0.02986(10) 0.0478(8) Uani 1 1 d . . . . .
N49 N 0.8070(2) 0.28639(11) 0.04466(12) 0.0437(9) Uani 1 1 d . . . . .
H49 H 0.8529 0.2838 0.0717 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7402(3) 0.31868(13) 0.04400(14) 0.0391(10) Uani 1 1 d . . . . .
C51 C 0.6924(3) 0.33862(14) 0.00067(15) 0.0445(11) Uani 1 1 d . . . . .
H51 H 0.7027 0.3303 -0.0311 0.053 Uiso 1 1 calc R U . . .
C52 C 0.6300(3) 0.37074(15) 0.00542(16) 0.0510(12) Uani 1 1 d . . . . .
H52 H 0.5973 0.3851 -0.0235 0.061 Uiso 1 1 calc R U . . .
C53 C 0.6139(3) 0.38253(15) 0.05163(17) 0.0503(12) Uani 1 1 d . . . . .
H53 H 0.5691 0.4040 0.0549 0.060 Uiso 1 1 calc R U . . .
C54 C 0.6660(3) 0.36163(14) 0.09281(15) 0.0429(11) Uani 1 1 d . . . . .
N55 N 0.7263(2) 0.32975(11) 0.08922(12) 0.0427(9) Uani 1 1 d . . . . .
N56 N 0.6594(2) 0.37100(12) 0.14190(13) 0.0471(9) Uani 1 1 d . . . . .
H56 H 0.6804 0.3517 0.1643 0.057 Uiso 1 1 calc R U . . .
C57 C 0.6241(3) 0.40653(17) 0.15891(18) 0.0524(12) Uani 1 1 d . . . . .
O58 O 0.5873(2) 0.43548(12) 0.13299(13) 0.0678(10) Uani 1 1 d . . . . .
C59 C 0.6335(3) 0.40740(18) 0.21505(18) 0.0533(13) Uani 1 1 d . . . . .
C60 C 0.6130(3) 0.44464(17) 0.23667(19) 0.0623(14) Uani 1 1 d . . . . .
H60 H 0.5941 0.4689 0.2171 0.075 Uiso 1 1 calc R U . . .
C61 C 0.6214(3) 0.4451(2) 0.2877(2) 0.0699(17) Uani 1 1 d D . . . .
C62 C 0.6457(3) 0.4086(2) 0.3146(2) 0.0698(17) Uani 1 1 d . . . . .
H62 H 0.6484 0.4078 0.3495 0.084 Uiso 1 1 calc R U . . .
C63 C 0.6661(3) 0.37328(18) 0.28918(17) 0.0569(14) Uani 1 1 d . . . . .
N64 N 0.6609(3) 0.37246(14) 0.23945(13) 0.0514(10) Uani 1 1 d . . . . .
O65 O 0.6087(5) 0.48325(19) 0.3105(2) 0.0508(18) Uani 0.660(10) 1 d D U P B 7
C66 C 0.5767(7) 0.5202(2) 0.2816(3) 0.060(2) Uani 0.660(10) 1 d D U P B 7
H66A H 0.5124 0.5148 0.2597 0.072 Uiso 0.660(10) 1 calc R U P B 7
H66B H 0.6236 0.5268 0.2602 0.072 Uiso 0.660(10) 1 calc R U P B 7
C67 C 0.5689(7) 0.5567(2) 0.3147(3) 0.081(3) Uani 0.660(10) 1 d D U P B 7
H67 H 0.5202 0.5502 0.3356 0.098 Uiso 0.660(10) 1 calc R U P B 7
C68 C 0.6645(7) 0.5662(3) 0.3478(4) 0.101(4) Uani 0.660(10) 1 d D U P B 7
H68A H 0.7093 0.5773 0.3280 0.151 Uiso 0.660(10) 1 calc R U P B 7
H68B H 0.6919 0.5406 0.3647 0.151 Uiso 0.660(10) 1 calc R U P B 7
H68C H 0.6553 0.5869 0.3727 0.151 Uiso 0.660(10) 1 calc R U P B 7
C69 C 0.5337(8) 0.5941(3) 0.2820(4) 0.097(4) Uani 0.660(10) 1 d D U P B 7
H69A H 0.4661 0.5896 0.2647 0.145 Uiso 0.660(10) 1 calc R U P B 7
H69B H 0.5750 0.5977 0.2575 0.145 Uiso 0.660(10) 1 calc R U P B 7
H69C H 0.5375 0.6192 0.3027 0.145 Uiso 0.660(10) 1 calc R U P B 7
O65B O 0.5998(11) 0.4679(4) 0.3267(4) 0.059(4) Uani 0.340(10) 1 d D U P B 8
C66B C 0.5913(17) 0.5087(4) 0.3038(5) 0.063(5) Uani 0.340(10) 1 d D U P B 8
H66C H 0.5314 0.5102 0.2774 0.076 Uiso 0.340(10) 1 calc R U P B 8
H66D H 0.6481 0.5142 0.2885 0.076 Uiso 0.340(10) 1 calc R U P B 8
C67B C 0.5870(11) 0.5406(4) 0.3435(5) 0.078(5) Uani 0.340(10) 1 d D U P B 8
H67B H 0.5227 0.5371 0.3534 0.094 Uiso 0.340(10) 1 calc R U P B 8
C68B C 0.6635(11) 0.5351(5) 0.3890(5) 0.085(6) Uani 0.340(10) 1 d D U P B 8
H68D H 0.7279 0.5373 0.3805 0.128 Uiso 0.340(10) 1 calc R U P B 8
H68E H 0.6565 0.5076 0.4034 0.128 Uiso 0.340(10) 1 calc R U P B 8
H68F H 0.6567 0.5568 0.4132 0.128 Uiso 0.340(10) 1 calc R U P B 8
C69B C 0.5868(14) 0.5839(4) 0.3204(7) 0.079(5) Uani 0.340(10) 1 d D U P B 8
H69D H 0.6368 0.5851 0.3001 0.118 Uiso 0.340(10) 1 calc R U P B 8
H69E H 0.6010 0.6049 0.3468 0.118 Uiso 0.340(10) 1 calc R U P B 8
H69F H 0.5227 0.5894 0.2993 0.118 Uiso 0.340(10) 1 calc R U P B 8
C70 C 0.6966(3) 0.3338(2) 0.31697(18) 0.0632(15) Uani 1 1 d . . . . .
O71 O 0.7017(3) 0.33130(13) 0.36240(12) 0.0853(13) Uani 1 1 d . . . . .
N72 N 0.7198(3) 0.30235(14) 0.28872(13) 0.0538(10) Uani 1 1 d . . . . .
H72 H 0.7171 0.3086 0.2573 0.065 Uiso 1 1 calc R U . . .
C73 C 0.7470(3) 0.26184(19) 0.30202(16) 0.0556(14) Uani 1 1 d . . . . .
N74 N 0.7660(3) 0.23906(14) 0.26401(13) 0.0550(10) Uani 1 1 d . . . . .
C75 C 0.7925(3) 0.1992(2) 0.27266(18) 0.0634(14) Uani 1 1 d . . . . .
H75 H 0.8050 0.1829 0.2458 0.076 Uiso 1 1 calc R U . . .
C76 C 0.8024(3) 0.1806(2) 0.3192(2) 0.0746(17) Uani 1 1 d . . . . .
H76 H 0.8211 0.1522 0.3243 0.089 Uiso 1 1 calc R U . . .
C77 C 0.7841(4) 0.2049(2) 0.35770(19) 0.0747(18) Uani 1 1 d . . . . .
H77 H 0.7909 0.1932 0.3900 0.090 Uiso 1 1 calc R U . . .
C78 C 0.7562(4) 0.2454(2) 0.34980(17) 0.0687(16) Uani 1 1 d . . . . .
H78 H 0.7434 0.2622 0.3763 0.082 Uiso 1 1 calc R U . . .
Fe01 Fe 0.55599(4) 0.29401(2) 0.57586(2) 0.04505(19) Uani 1 1 d . . . . .
C102 C 0.5827(4) 0.34135(16) 0.62618(16) 0.0573(13) Uani 1 1 d . . . . .
H102 H 0.5373 0.3534 0.6434 0.069 Uiso 1 1 calc R U . . .
C103 C 0.6451(4) 0.30758(17) 0.64300(17) 0.0631(14) Uani 1 1 d . . . . .
H103 H 0.6485 0.2930 0.6734 0.076 Uiso 1 1 calc R U . . .
C104 C 0.7017(3) 0.29902(15) 0.60719(16) 0.0546(12) Uani 1 1 d . . . . .
H104 H 0.7497 0.2778 0.6092 0.066 Uiso 1 1 calc R U . . .
C105 C 0.6738(3) 0.32799(14) 0.56755(15) 0.0487(12) Uani 1 1 d . . . . .
H105 H 0.7002 0.3295 0.5384 0.058 Uiso 1 1 calc R U . . .
C106 C 0.5995(3) 0.35423(14) 0.57907(15) 0.0463(11) Uani 1 1 d . . . . .
C107 C 0.5437(3) 0.38835(15) 0.54993(17) 0.0526(12) Uani 1 1 d . . . . .
O108 O 0.5037(3) 0.41539(11) 0.57008(12) 0.0736(10) Uani 1 1 d . . . . .
N109 N 0.5389(2) 0.38706(11) 0.49932(12) 0.0443(9) Uani 1 1 d . . . . .
H109 H 0.5727 0.3673 0.4884 0.053 Uiso 1 1 calc R U . . .
C110 C 0.4856(3) 0.41404(13) 0.46297(15) 0.0394(10) Uani 1 1 d . . . . .
C111 C 0.4472(3) 0.45217(14) 0.47335(17) 0.0509(12) Uani 1 1 d . . . . .
H111 H 0.4534 0.4617 0.5066 0.061 Uiso 1 1 calc R U . . .
C112 C 0.3997(3) 0.47560(15) 0.43363(17) 0.0559(13) Uani 1 1 d . . . . .
H112 H 0.3743 0.5022 0.4396 0.067 Uiso 1 1 calc R U . . .
C113 C 0.3883(3) 0.46131(13) 0.38531(17) 0.0475(11) Uani 1 1 d . . . . .
H113 H 0.3554 0.4772 0.3577 0.057 Uiso 1 1 calc R U . . .
C114 C 0.4274(3) 0.42262(13) 0.37933(15) 0.0386(10) Uani 1 1 d . . . . .
N115 N 0.4764(2) 0.39920(10) 0.41672(11) 0.0367(8) Uani 1 1 d . . . . .
N116 N 0.4194(2) 0.40339(10) 0.33261(12) 0.0410(8) Uani 1 1 d . . . . .
H116 H 0.4333 0.3766 0.3335 0.049 Uiso 1 1 calc R U . . .
C117 C 0.3932(3) 0.42019(14) 0.28632(15) 0.0396(10) Uani 1 1 d . . . . .
O118 O 0.3688(2) 0.45606(10) 0.27686(11) 0.0521(8) Uani 1 1 d . . . . .
C119 C 0.4016(3) 0.38953(13) 0.24532(14) 0.0371(10) Uani 1 1 d . . . . .
C120 C 0.3786(3) 0.40263(13) 0.19610(15) 0.0416(10) Uani 1 1 d . . . . .
H120 H 0.3581 0.4305 0.1880 0.050 Uiso 1 1 calc R U . . .
C121 C 0.3862(3) 0.37436(14) 0.15931(14) 0.0416(11) Uani 1 1 d . . . . .
C122 C 0.4177(3) 0.33417(13) 0.17219(15) 0.0392(10) Uani 1 1 d . . . . .
H122 H 0.4235 0.3141 0.1475 0.047 Uiso 1 1 calc R U . . .
C123 C 0.4404(3) 0.32433(13) 0.22252(14) 0.0356(10) Uani 1 1 d . . . . .
N124 N 0.4323(2) 0.35083(11) 0.25889(11) 0.0357(8) Uani 1 1 d . . . . .
O125 O 0.3602(2) 0.38900(9) 0.11155(10) 0.0493(8) Uani 1 1 d D . . . .
C126 C 0.3637(3) 0.35979(14) 0.07163(13) 0.0510(12) Uani 1 1 d D . . . .
H12A H 0.3179 0.3365 0.0727 0.061 Uiso 1 1 calc R U . . .
H12B H 0.4302 0.3482 0.0754 0.061 Uiso 1 1 calc R U . . .
C127 C 0.3355(3) 0.38270(16) 0.02251(15) 0.0611(14) Uani 1 1 d D . . . .
H127 H 0.3835 0.4057 0.0221 0.073 Uiso 1 1 calc R U . . .
C128 C 0.2360(4) 0.40138(18) 0.01516(19) 0.0802(17) Uani 1 1 d D . . . .
H12C H 0.1878 0.3792 0.0150 0.120 Uiso 1 1 calc R U . . .
H12D H 0.2215 0.4163 -0.0167 0.120 Uiso 1 1 calc R U . . .
H12E H 0.2334 0.4209 0.0423 0.120 Uiso 1 1 calc R U . . .
C129 C 0.3434(4) 0.35185(18) -0.01924(17) 0.0822(18) Uani 1 1 d D . . . .
H12F H 0.2932 0.3303 -0.0212 0.123 Uiso 1 1 calc R U . . .
H12G H 0.4080 0.3388 -0.0122 0.123 Uiso 1 1 calc R U . . .
H12H H 0.3340 0.3668 -0.0510 0.123 Uiso 1 1 calc R U . . .
C130 C 0.4756(3) 0.28101(14) 0.23687(15) 0.0393(10) Uani 1 1 d . . . . .
O131 O 0.4945(2) 0.25606(9) 0.20664(10) 0.0506(8) Uani 1 1 d . . . . .
N132 N 0.4838(2) 0.27313(10) 0.28662(11) 0.0378(8) Uani 1 1 d . . . . .
H132 H 0.4735 0.2947 0.3047 0.045 Uiso 1 1 calc R U . . .
C133 C 0.5059(3) 0.23593(13) 0.31277(15) 0.0383(10) Uani 1 1 d . . . . .
N134 N 0.4998(3) 0.23887(11) 0.36052(13) 0.0478(9) Uani 1 1 d . . . . .
C135 C 0.5179(4) 0.20432(16) 0.38816(18) 0.0640(14) Uani 1 1 d . . . . .
H135 H 0.5140 0.2058 0.4223 0.077 Uiso 1 1 calc R U . . .
C136 C 0.5418(4) 0.16696(17) 0.36983(19) 0.0704(15) Uani 1 1 d . . . . .
H136 H 0.5531 0.1432 0.3908 0.085 Uiso 1 1 calc R U . . .
C137 C 0.5493(3) 0.16403(15) 0.32079(19) 0.0594(13) Uani 1 1 d . . . . .
H137 H 0.5665 0.1384 0.3075 0.071 Uiso 1 1 calc R U . . .
C138 C 0.5313(3) 0.19913(14) 0.29130(16) 0.0468(11) Uani 1 1 d . . . . .
H138 H 0.5361 0.1983 0.2573 0.056 Uiso 1 1 calc R U . . .
C142 C 0.4348(3) 0.26349(15) 0.58573(17) 0.0531(12) Uani 1 1 d . . . . .
H142 H 0.4052 0.2663 0.6137 0.064 Uiso 1 1 calc R U . . .
C143 C 0.5081(3) 0.23455(15) 0.58088(17) 0.0530(12) Uani 1 1 d . . . . .
H143 H 0.5359 0.2143 0.6049 0.064 Uiso 1 1 calc R U . . .
C144 C 0.5328(3) 0.24098(15) 0.53419(17) 0.0516(12) Uani 1 1 d . . . . .
H144 H 0.5806 0.2258 0.5215 0.062 Uiso 1 1 calc R U . . .
C145 C 0.4754(3) 0.27340(14) 0.50953(15) 0.0442(11) Uani 1 1 d . . . . .
H145 H 0.4777 0.2839 0.4774 0.053 Uiso 1 1 calc R U . . .
C146 C 0.4128(3) 0.28788(13) 0.54100(15) 0.0415(10) Uani 1 1 d . . . . .
C147 C 0.3404(3) 0.32221(13) 0.53277(15) 0.0410(10) Uani 1 1 d . . . . .
O148 O 0.2996(2) 0.33415(10) 0.56573(11) 0.0530(8) Uani 1 1 d . . . . .
N149 N 0.3184(2) 0.33801(10) 0.48498(11) 0.0395(8) Uani 1 1 d . . . . .
H149 H 0.3484 0.3263 0.4633 0.047 Uiso 1 1 calc R U . . .
C150 C 0.2539(3) 0.37055(13) 0.46680(15) 0.0377(10) Uani 1 1 d . . . . .
C151 C 0.2123(3) 0.39673(14) 0.49703(16) 0.0485(11) Uani 1 1 d . . . . .
H151 H 0.2249 0.3934 0.5322 0.058 Uiso 1 1 calc R U . . .
C152 C 0.1520(3) 0.42778(15) 0.47368(16) 0.0547(13) Uani 1 1 d . . . . .
H152 H 0.1226 0.4464 0.4931 0.066 Uiso 1 1 calc R U . . .
C153 C 0.1335(3) 0.43239(14) 0.42265(15) 0.0483(11) Uani 1 1 d . . . . .
H153 H 0.0913 0.4536 0.4065 0.058 Uiso 1 1 calc R U . . .
C154 C 0.1788(3) 0.40480(13) 0.39589(14) 0.0367(10) Uani 1 1 d . . . . .
N155 N 0.2377(2) 0.37418(10) 0.41724(11) 0.0359(8) Uani 1 1 d . . . . .
N156 N 0.1655(2) 0.40580(11) 0.34328(11) 0.0387(8) Uani 1 1 d . . . . .
H156 H 0.1784 0.3828 0.3283 0.046 Uiso 1 1 calc R U . . .
C157 C 0.1347(3) 0.43936(14) 0.31412(15) 0.0397(10) Uani 1 1 d . . . . .
O158 O 0.1118(2) 0.47323(10) 0.32862(11) 0.0529(8) Uani 1 1 d . . . . .
C159 C 0.1312(3) 0.43269(13) 0.25853(15) 0.0382(10) Uani 1 1 d . . . . .
C160 C 0.1074(3) 0.46670(14) 0.22751(15) 0.0409(10) Uani 1 1 d . . . . .
H160 H 0.0918 0.4929 0.2401 0.049 Uiso 1 1 calc R U . . .
C161 C 0.1070(3) 0.46140(14) 0.17721(15) 0.0445(11) Uani 1 1 d . . . . .
C162 C 0.1285(3) 0.42246(14) 0.16072(15) 0.0422(11) Uani 1 1 d . . . . .
H162 H 0.1295 0.4181 0.1266 0.051 Uiso 1 1 calc R U . . .
C163 C 0.1485(3) 0.39005(13) 0.19439(14) 0.0368(10) Uani 1 1 d . . . . .
N164 N 0.1515(2) 0.39449(11) 0.24388(11) 0.0364(8) Uani 1 1 d . . . . .
O165 O 0.0861(2) 0.49169(10) 0.14203(11) 0.0539(8) Uani 1 1 d . . . . .
C166 C 0.0453(4) 0.53017(15) 0.15567(18) 0.0569(13) Uani 1 1 d . . . . .
H16A H 0.0897 0.5426 0.1848 0.068 Uiso 1 1 calc R U . . .
H16B H -0.0182 0.5247 0.1649 0.068 Uiso 1 1 calc R U . . .
C167 C 0.0313(4) 0.56036(15) 0.11177(19) 0.0604(13) Uani 1 1 d . . . . .
H167 H 0.0969 0.5674 0.1051 0.072 Uiso 1 1 calc R U . . .
C168 C -0.0289(4) 0.54129(17) 0.06544(19) 0.0758(16) Uani 1 1 d . . . . .
H16C H -0.0946 0.5354 0.0707 0.114 Uiso 1 1 calc R U . . .
H16D H 0.0016 0.5153 0.0578 0.114 Uiso 1 1 calc R U . . .
H16E H -0.0329 0.5608 0.0376 0.114 Uiso 1 1 calc R U . . .
C169 C -0.0147(5) 0.60004(16) 0.1262(2) 0.0835(18) Uani 1 1 d . . . . .
H16F H -0.0810 0.5940 0.1307 0.125 Uiso 1 1 calc R U . . .
H16G H -0.0173 0.6209 0.0999 0.125 Uiso 1 1 calc R U . . .
H16H H 0.0243 0.6108 0.1575 0.125 Uiso 1 1 calc R U . . .
C170 C 0.1676(3) 0.34770(13) 0.17636(15) 0.0370(10) Uani 1 1 d . . . . .
O171 O 0.16254(19) 0.34063(9) 0.13158(10) 0.0432(7) Uani 1 1 d . . . . .
N172 N 0.1906(2) 0.31846(10) 0.21300(11) 0.0366(8) Uani 1 1 d . . . . .
H172 H 0.1884 0.3271 0.2432 0.044 Uiso 1 1 calc R U . . .
C173 C 0.2172(3) 0.27635(13) 0.20942(14) 0.0368(10) Uani 1 1 d . . . . .
N174 N 0.2434(2) 0.25787(11) 0.25368(12) 0.0401(8) Uani 1 1 d . . . . .
C175 C 0.2726(3) 0.21792(14) 0.25433(16) 0.0450(11) Uani 1 1 d . . . . .
H175 H 0.2913 0.2044 0.2856 0.054 Uiso 1 1 calc R U . . .
C176 C 0.2766(3) 0.19564(14) 0.21188(16) 0.0461(11) Uani 1 1 d . . . . .
H176 H 0.2978 0.1674 0.2138 0.055 Uiso 1 1 calc R U . . .
C177 C 0.2493(3) 0.21534(14) 0.16666(16) 0.0458(11) Uani 1 1 d . . . . .
H177 H 0.2516 0.2007 0.1368 0.055 Uiso 1 1 calc R U . . .
C178 C 0.2186(3) 0.25602(13) 0.16447(15) 0.0412(10) Uani 1 1 d . . . . .
H178 H 0.1990 0.2699 0.1335 0.049 Uiso 1 1 calc R U . . .
O201 O 0.1512(18) 0.0929(5) 0.1905(6) 0.120(6) Uani 0.339(18) 1 d D U P C 11
C202 C 0.129(2) 0.1098(6) 0.1417(7) 0.099(7) Uani 0.339(18) 1 d D U P C 11
H20A H 0.1898 0.1118 0.1285 0.119 Uiso 0.339(18) 1 calc R U P C 11
H20B H 0.1024 0.1383 0.1427 0.119 Uiso 0.339(18) 1 calc R U P C 11
C203 C 0.056(2) 0.0826(8) 0.1081(9) 0.121(8) Uani 0.339(18) 1 d D U P C 11
H20C H -0.0094 0.0952 0.1021 0.146 Uiso 0.339(18) 1 calc R U P C 11
H20D H 0.0757 0.0782 0.0758 0.146 Uiso 0.339(18) 1 calc R U P C 11
C204 C 0.059(2) 0.0429(6) 0.1360(9) 0.105(7) Uani 0.339(18) 1 d D U P C 11
H20E H 0.0927 0.0210 0.1206 0.126 Uiso 0.339(18) 1 calc R U P C 11
H20F H -0.0082 0.0333 0.1361 0.126 Uiso 0.339(18) 1 calc R U P C 11
C205 C 0.113(2) 0.0516(6) 0.1881(8) 0.107(7) Uani 0.339(18) 1 d D U P C 11
H20G H 0.0679 0.0488 0.2115 0.129 Uiso 0.339(18) 1 calc R U P C 11
H20H H 0.1663 0.0312 0.1978 0.129 Uiso 0.339(18) 1 calc R U P C 11
O301 O 0.0836(10) 0.0917(2) 0.1809(3) 0.105(3) Uani 0.661(18) 1 d D U P C 12
C302 C 0.0681(13) 0.1114(3) 0.1339(4) 0.099(4) Uani 0.661(18) 1 d D U P C 12
H30A H 0.1178 0.1334 0.1338 0.119 Uiso 0.661(18) 1 calc R U P C 12
H30B H 0.0028 0.1245 0.1262 0.119 Uiso 0.661(18) 1 calc R U P C 12
C303 C 0.0761(10) 0.0778(4) 0.0952(3) 0.100(4) Uani 0.661(18) 1 d D U P C 12
H30C H 0.0362 0.0847 0.0621 0.120 Uiso 0.661(18) 1 calc R U P C 12
H30D H 0.1446 0.0731 0.0923 0.120 Uiso 0.661(18) 1 calc R U P C 12
C304 C 0.0357(11) 0.0410(3) 0.1181(5) 0.099(4) Uani 0.661(18) 1 d D U P C 12
H30E H 0.0592 0.0144 0.1066 0.118 Uiso 0.661(18) 1 calc R U P C 12
H30F H -0.0365 0.0412 0.1104 0.118 Uiso 0.661(18) 1 calc R U P C 12
C305 C 0.0755(12) 0.0478(3) 0.1731(4) 0.103(4) Uani 0.661(18) 1 d D U P C 12
H30G H 0.0309 0.0356 0.1929 0.123 Uiso 0.661(18) 1 calc R U P C 12
H30H H 0.1401 0.0344 0.1833 0.123 Uiso 0.661(18) 1 calc R U P C 12
O206 O 0.7227(8) 0.0335(3) 0.4174(3) 0.091(3) Uani 0.502(11) 1 d D U P D 1
C207 C 0.6800(12) 0.0003(3) 0.3852(5) 0.065(4) Uani 0.502(11) 1 d D U P D 1
H20I H 0.6504 -0.0205 0.4044 0.078 Uiso 0.502(11) 1 calc R U P D 1
H20J H 0.7308 -0.0139 0.3710 0.078 Uiso 0.502(11) 1 calc R U P D 1
C208 C 0.6021(10) 0.0183(3) 0.3436(5) 0.083(4) Uani 0.502(11) 1 d D U P D 1
H20K H 0.6145 0.0103 0.3106 0.099 Uiso 0.502(11) 1 calc R U P D 1
H20L H 0.5365 0.0082 0.3462 0.099 Uiso 0.502(11) 1 calc R U P D 1
C209 C 0.6094(6) 0.0633(3) 0.3504(4) 0.051(3) Uani 0.502(11) 1 d D U P D 1
H20M H 0.5538 0.0741 0.3639 0.061 Uiso 0.502(11) 1 calc R U P D 1
H20N H 0.6100 0.0775 0.3185 0.061 Uiso 0.502(11) 1 calc R U P D 1
C210 C 0.7046(7) 0.0703(3) 0.3871(5) 0.063(3) Uani 0.502(11) 1 d D U P D 1
H21A H 0.7583 0.0749 0.3692 0.075 Uiso 0.502(11) 1 calc R U P D 1
H21B H 0.6998 0.0951 0.4080 0.075 Uiso 0.502(11) 1 calc R U P D 1
O306 O 0.6828(11) 0.0639(3) 0.3484(4) 0.127(5) Uani 0.498(11) 1 d D U P D 2
C307 C 0.6606(13) 0.0217(4) 0.3368(5) 0.102(5) Uani 0.498(11) 1 d D U P D 2
H30I H 0.7089 0.0098 0.3188 0.122 Uiso 0.498(11) 1 calc R U P D 2
H30J H 0.5952 0.0194 0.3149 0.122 Uiso 0.498(11) 1 calc R U P D 2
C308 C 0.663(2) -0.0026(5) 0.3848(7) 0.115(7) Uani 0.498(11) 1 d D U P D 2
H30K H 0.5975 -0.0136 0.3863 0.138 Uiso 0.498(11) 1 calc R U P D 2
H30L H 0.7097 -0.0261 0.3881 0.138 Uiso 0.498(11) 1 calc R U P D 2
C309 C 0.695(2) 0.0296(6) 0.4244(5) 0.143(8) Uani 0.498(11) 1 d D U P D 2
H30M H 0.7671 0.0297 0.4358 0.172 Uiso 0.498(11) 1 calc R U P D 2
H30N H 0.6644 0.0253 0.4533 0.172 Uiso 0.498(11) 1 calc R U P D 2
C310 C 0.6594(16) 0.0694(5) 0.3964(6) 0.136(6) Uani 0.498(11) 1 d D U P D 2
H31A H 0.5882 0.0728 0.3935 0.163 Uiso 0.498(11) 1 calc R U P D 2
H31B H 0.6930 0.0941 0.4135 0.163 Uiso 0.498(11) 1 calc R U P D 2
O211 O 0.1748(7) 0.5984(4) 0.2536(4) 0.108(4) Uani 0.548(12) 1 d D U P E 3
C212 C 0.1434(11) 0.5982(6) 0.2991(6) 0.135(6) Uani 0.548(12) 1 d D U P E 3
H21C H 0.0773 0.5861 0.2945 0.162 Uiso 0.548(12) 1 calc R U P E 3
H21D H 0.1408 0.6272 0.3115 0.162 Uiso 0.548(12) 1 calc R U P E 3
C213 C 0.2142(9) 0.5727(5) 0.3363(4) 0.081(4) Uani 0.548(12) 1 d D U P E 3
H21E H 0.2396 0.5891 0.3668 0.097 Uiso 0.548(12) 1 calc R U P E 3
H21F H 0.1825 0.5472 0.3456 0.097 Uiso 0.548(12) 1 calc R U P E 3
C214 C 0.2938(8) 0.5621(4) 0.3101(5) 0.083(4) Uani 0.548(12) 1 d D U P E 3
H21G H 0.2896 0.5325 0.2996 0.099 Uiso 0.548(12) 1 calc R U P E 3
H21H H 0.3584 0.5672 0.3318 0.099 Uiso 0.548(12) 1 calc R U P E 3
C215 C 0.2776(7) 0.5907(4) 0.2653(4) 0.086(4) Uani 0.548(12) 1 d D U P E 3
H21I H 0.3141 0.6171 0.2733 0.104 Uiso 0.548(12) 1 calc R U P E 3
H21J H 0.2990 0.5771 0.2370 0.104 Uiso 0.548(12) 1 calc R U P E 3
O311 O 0.1979(9) 0.5746(5) 0.2511(4) 0.107(4) Uani 0.452(12) 1 d D U P E 4
C312 C 0.1286(8) 0.5879(6) 0.2781(5) 0.088(5) Uani 0.452(12) 1 d D U P E 4
H31C H 0.0796 0.5658 0.2787 0.105 Uiso 0.452(12) 1 calc R U P E 4
H31D H 0.0945 0.6132 0.2627 0.105 Uiso 0.452(12) 1 calc R U P E 4
C313 C 0.1842(11) 0.5975(6) 0.3310(5) 0.094(5) Uani 0.452(12) 1 d D U P E 4
H31E H 0.2151 0.6254 0.3332 0.112 Uiso 0.452(12) 1 calc R U P E 4
H31F H 0.1416 0.5955 0.3555 0.112 Uiso 0.452(12) 1 calc R U P E 4
C314 C 0.2578(13) 0.5635(6) 0.3374(5) 0.094(5) Uani 0.452(12) 1 d D U P E 4
H31G H 0.2313 0.5375 0.3490 0.113 Uiso 0.452(12) 1 calc R U P E 4
H31H H 0.3175 0.5716 0.3616 0.113 Uiso 0.452(12) 1 calc R U P E 4
C315 C 0.2788(11) 0.5578(7) 0.2860(6) 0.115(6) Uani 0.452(12) 1 d D U P E 4
H31I H 0.3395 0.5727 0.2834 0.138 Uiso 0.452(12) 1 calc R U P E 4
H31J H 0.2871 0.5279 0.2792 0.138 Uiso 0.452(12) 1 calc R U P E 4
O501 O 0.2183(2) 0.31765(10) 0.32736(12) 0.0573(9) Uani 1 1 d G . . . .
H51A H 0.2680 0.3217 0.3485 0.086 Uiso 1 1 d G U . . .
H51B H 0.2288 0.2957 0.3140 0.086 Uiso 1 1 d G U . . .
O502 O 0.4158(2) 0.31353(10) 0.39045(13) 0.0579(9) Uani 1 1 d G . . . .
H52A H 0.4489 0.2934 0.3858 0.087 Uiso 1 1 d G U . . .
H52B H 0.4554 0.3324 0.3988 0.087 Uiso 1 1 d G U . . .
O503 O 0.6343(3) 0.32128(11) 0.44850(11) 0.0565(8) Uani 1 1 d G . . . .
H53A H 0.6594 0.2982 0.4537 0.085 Uiso 1 1 d G U . . .
H53B H 0.6457 0.3284 0.4216 0.085 Uiso 1 1 d G U . . .
O504 O 0.7832(2) 0.30167(11) 0.19158(11) 0.0687(10) Uani 1 1 d . . . . .
H54A H 0.7877 0.2999 0.1623 0.103 Uiso 1 1 d R U . . .
H54B H 0.7938 0.2779 0.2025 0.103 Uiso 1 1 d R U . . .
O505 O 0.9541(2) 0.29392(10) 0.13458(10) 0.0538(8) Uani 1 1 d G . . . .
H55A H 0.9504 0.2817 0.1603 0.081 Uiso 1 1 d G U . . .
H55B H 0.9391 0.3181 0.1394 0.081 Uiso 1 1 d G 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C6 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
C6 C2 H2 125.9 . . ?
C4 C3 C2 108.0(4) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C5 C4 C3 108.7(4) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
C4 C5 C6 107.8(4) . . ?
C4 C5 H5 126.1 . . ?
C6 C5 H5 126.1 . . ?
C2 C6 C5 107.3(4) . . ?
C2 C6 C7 124.9(4) . . ?
C5 C6 C7 127.8(4) . . ?
O8 C7 N9 122.2(4) . . ?
O8 C7 C6 122.7(4) . . ?
N9 C7 C6 115.1(3) . . ?
C7 N9 C10 128.0(3) . . ?
C7 N9 H9 116.0 . . ?
C10 N9 H9 116.0 . . ?
N15 C10 C11 122.7(4) . . ?
N15 C10 N9 113.3(3) . . ?
C11 C10 N9 124.0(4) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 117.2(4) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
N15 C14 C13 123.6(4) . . ?
N15 C14 N16 112.8(4) . . ?
C13 C14 N16 123.5(4) . . ?
C14 N15 C10 117.7(3) . . ?
C17 N16 C14 129.7(4) . . ?
C17 N16 H16 115.1 . . ?
C14 N16 H16 115.1 . . ?
O18 C17 N16 125.2(4) . . ?
O18 C17 C19 122.7(4) . . ?
N16 C17 C19 112.1(4) . . ?
N24 C19 C20 123.9(4) . . ?
N24 C19 C17 116.9(4) . . ?
C20 C19 C17 119.2(4) . . ?
C19 C20 C21 118.0(4) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 O25 127.7(6) . . ?
C22 C21 O25B 115.9(12) . . ?
C22 C21 C20 119.4(4) . . ?
O25 C21 C20 112.8(6) . . ?
O25B C21 C20 124.5(12) . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
N24 C23 C22 123.6(4) . . ?
N24 C23 C30 118.1(4) . . ?
C22 C23 C30 118.4(4) . . ?
C23 N24 C19 116.8(4) . . ?
C21 O25 C26 115.7(8) . . ?
O25 C26 C27 108.8(6) . . ?
O25 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
O25 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 111.5(8) . . ?
C28 C27 C29 110.3(7) . . ?
C26 C27 C29 109.2(7) . . ?
C28 C27 H27 108.6 . . ?
C26 C27 H27 108.6 . . ?
C29 C27 H27 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 O25B C26B 117.4(19) . . ?
O25B C26B C27B 108.6(10) . . ?
O25B C26B H26C 110.0 . . ?
C27B C26B H26C 110.0 . . ?
O25B C26B H26D 110.0 . . ?
C27B C26B H26D 110.0 . . ?
H26C C26B H26D 108.4 . . ?
C28B C27B C26B 110.9(12) . . ?
C28B C27B C29B 109.8(11) . . ?
C26B C27B C29B 108.9(11) . . ?
C28B C27B H27B 109.1 . . ?
C26B C27B H27B 109.1 . . ?
C29B C27B H27B 109.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O31 C30 N32 124.7(5) . . ?
O31 C30 C23 121.5(4) . . ?
N32 C30 C23 113.8(4) . . ?
C30 N32 C33 128.4(4) . . ?
C30 N32 H32 115.8 . . ?
C33 N32 H32 115.8 . . ?
N34 C33 C38 123.1(4) . . ?
N34 C33 N32 112.9(4) . . ?
C38 C33 N32 124.0(4) . . ?
C35 N34 C33 116.6(4) . . ?
N34 C35 C36 124.8(4) . . ?
N34 C35 H35 117.6 . . ?
C36 C35 H35 117.6 . . ?
C35 C36 C37 116.7(5) . . ?
C35 C36 H36 121.7 . . ?
C37 C36 H36 121.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 118.2(4) . . ?
C37 C38 H38 120.9 . . ?
C33 C38 H38 120.9 . . ?
C43 C42 C46 108.0(4) . . ?
C43 C42 H42 126.0 . . ?
C46 C42 H42 126.0 . . ?
C44 C43 C42 108.6(4) . . ?
C44 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
C43 C44 C45 108.4(4) . . ?
C43 C44 H44 125.8 . . ?
C45 C44 H44 125.8 . . ?
C44 C45 C46 107.9(4) . . ?
C44 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
C42 C46 C45 107.1(4) . . ?
C42 C46 C47 122.4(4) . . ?
C45 C46 C47 130.4(4) . . ?
O48 C47 N49 121.5(4) . . ?
O48 C47 C46 121.8(4) . . ?
N49 C47 C46 116.7(4) . . ?
C47 N49 C50 125.9(3) . . ?
C47 N49 H49 117.0 . . ?
C50 N49 H49 117.0 . . ?
N55 C50 N49 114.2(4) . . ?
N55 C50 C51 122.1(4) . . ?
N49 C50 C51 123.7(4) . . ?
C52 C51 C50 117.8(4) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C51 C52 C53 121.2(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 117.2(4) . . ?
C54 C53 H53 121.4 . . ?
C52 C53 H53 121.4 . . ?
N55 C54 C53 122.8(4) . . ?
N55 C54 N56 113.6(4) . . ?
C53 C54 N56 123.5(4) . . ?
C50 N55 C54 118.9(4) . . ?
C57 N56 C54 127.5(4) . . ?
C57 N56 H56 116.2 . . ?
C54 N56 H56 116.2 . . ?
O58 C57 N56 125.2(4) . . ?
O58 C57 C59 121.1(5) . . ?
N56 C57 C59 113.7(5) . . ?
N64 C59 C60 125.2(5) . . ?
N64 C59 C57 117.0(4) . . ?
C60 C59 C57 117.8(5) . . ?
C61 C60 C59 117.4(5) . . ?
C61 C60 H60 121.3 . . ?
C59 C60 H60 121.3 . . ?
O65B C61 C60 143.7(8) . . ?
O65B C61 C62 95.9(7) . . ?
C60 C61 C62 119.4(5) . . ?
C60 C61 O65 118.0(6) . . ?
C62 C61 O65 122.5(6) . . ?
C61 C62 C63 118.2(5) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
N64 C63 C62 123.3(6) . . ?
N64 C63 C70 116.7(5) . . ?
C62 C63 C70 120.0(5) . . ?
C59 N64 C63 116.4(4) . . ?
C61 O65 C66 121.5(6) . . ?
O65 C66 C67 111.0(6) . . ?
O65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
O65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C66 111.2(7) . . ?
C68 C67 C69 110.0(8) . . ?
C66 C67 C69 108.3(7) . . ?
C68 C67 H67 109.1 . . ?
C66 C67 H67 109.1 . . ?
C69 C67 H67 109.1 . . ?
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 . . ?
C61 O65B C66B 99.0(9) . . ?
O65B C66B C67B 108.4(9) . . ?
O65B C66B H66C 110.0 . . ?
C67B C66B H66C 110.0 . . ?
O65B C66B H66D 110.0 . . ?
C67B C66B H66D 110.0 . . ?
H66C C66B H66D 108.4 . . ?
C68B C67B C66B 113.6(10) . . ?
C68B C67B C69B 113.5(10) . . ?
C66B C67B C69B 108.3(10) . . ?
C68B C67B H67B 107.0 . . ?
C66B C67B H67B 107.0 . . ?
C69B C67B H67B 107.0 . . ?
C67B C68B H68D 109.5 . . ?
C67B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C67B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C67B C69B H69D 109.5 . . ?
C67B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C67B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
O71 C70 N72 124.0(6) . . ?
O71 C70 C63 121.4(5) . . ?
N72 C70 C63 114.6(4) . . ?
C70 N72 C73 129.5(4) . . ?
C70 N72 H72 115.3 . . ?
C73 N72 H72 115.3 . . ?
N74 C73 N72 113.2(4) . . ?
N74 C73 C78 122.0(6) . . ?
N72 C73 C78 124.8(5) . . ?
C75 N74 C73 118.2(4) . . ?
N74 C75 C76 122.9(5) . . ?
N74 C75 H75 118.5 . . ?
C76 C75 H75 118.5 . . ?
C77 C76 C75 117.6(6) . . ?
C77 C76 H76 121.2 . . ?
C75 C76 H76 121.2 . . ?
C78 C77 C76 120.6(5) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C73 118.5(6) . . ?
C77 C78 H78 120.7 . . ?
C73 C78 H78 120.7 . . ?
C103 C102 C106 108.3(4) . . ?
C103 C102 H102 125.9 . . ?
C106 C102 H102 125.9 . . ?
C102 C103 C104 108.7(4) . . ?
C102 C103 H103 125.6 . . ?
C104 C103 H103 125.6 . . ?
C103 C104 C105 107.5(4) . . ?
C103 C104 H104 126.3 . . ?
C105 C104 H104 126.3 . . ?
C106 C105 C104 108.3(4) . . ?
C106 C105 H105 125.8 . . ?
C104 C105 H105 125.8 . . ?
C105 C106 C102 107.2(4) . . ?
C105 C106 C107 130.2(4) . . ?
C102 C106 C107 122.6(4) . . ?
O108 C107 N109 123.0(4) . . ?
O108 C107 C106 121.3(4) . . ?
N109 C107 C106 115.7(4) . . ?
C107 N109 C110 127.1(4) . . ?
C107 N109 H109 116.4 . . ?
C110 N109 H109 116.4 . . ?
N115 C110 C111 122.8(4) . . ?
N115 C110 N109 112.8(3) . . ?
C111 C110 N109 124.4(4) . . ?
C112 C111 C110 117.5(4) . . ?
C112 C111 H111 121.2 . . ?
C110 C111 H111 121.2 . . ?
C111 C112 C113 121.4(4) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C114 C113 C112 116.2(4) . . ?
C114 C113 H113 121.9 . . ?
C112 C113 H113 121.9 . . ?
N115 C114 C113 124.5(4) . . ?
N115 C114 N116 112.6(4) . . ?
C113 C114 N116 122.9(4) . . ?
C110 N115 C114 117.5(3) . . ?
C117 N116 C114 129.4(4) . . ?
C117 N116 H116 115.3 . . ?
C114 N116 H116 115.3 . . ?
O118 C117 N116 125.9(4) . . ?
O118 C117 C119 121.1(4) . . ?
N116 C117 C119 113.0(4) . . ?
N124 C119 C120 123.2(4) . . ?
N124 C119 C117 117.6(3) . . ?
C120 C119 C117 119.2(4) . . ?
C121 C120 C119 118.5(4) . . ?
C121 C120 H120 120.7 . . ?
C119 C120 H120 120.7 . . ?
O125 C121 C120 115.5(4) . . ?
O125 C121 C122 124.9(4) . . ?
C120 C121 C122 119.6(4) . . ?
C121 C122 C123 117.5(4) . . ?
C121 C122 H122 121.3 . . ?
C123 C122 H122 121.3 . . ?
N124 C123 C122 124.2(4) . . ?
N124 C123 C130 117.9(3) . . ?
C122 C123 C130 117.9(4) . . ?
C123 N124 C119 117.0(3) . . ?
C121 O125 C126 117.3(3) . . ?
O125 C126 C127 108.4(4) . . ?
O125 C126 H12A 110.0 . . ?
C127 C126 H12A 110.0 . . ?
O125 C126 H12B 110.0 . . ?
C127 C126 H12B 110.0 . . ?
H12A C126 H12B 108.4 . . ?
C128 C127 C126 112.3(4) . . ?
C128 C127 C129 111.5(4) . . ?
C126 C127 C129 107.8(4) . . ?
C128 C127 H127 108.4 . . ?
C126 C127 H127 108.4 . . ?
C129 C127 H127 108.4 . . ?
C127 C128 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
H12C C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12C C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
O131 C130 N132 124.9(4) . . ?
O131 C130 C123 122.3(4) . . ?
N132 C130 C123 112.8(4) . . ?
C130 N132 C133 129.4(4) . . ?
C130 N132 H132 115.3 . . ?
C133 N132 H132 115.3 . . ?
N134 C133 N132 113.1(4) . . ?
N134 C133 C138 123.2(4) . . ?
N132 C133 C138 123.7(4) . . ?
C133 N134 C135 117.1(4) . . ?
N134 C135 C136 123.3(5) . . ?
N134 C135 H135 118.3 . . ?
C136 C135 H135 118.3 . . ?
C135 C136 C137 119.6(5) . . ?
C135 C136 H136 120.2 . . ?
C137 C136 H136 120.2 . . ?
C136 C137 C138 118.5(5) . . ?
C136 C137 H137 120.7 . . ?
C138 C137 H137 120.7 . . ?
C137 C138 C133 118.2(4) . . ?
C137 C138 H138 120.9 . . ?
C133 C138 H138 120.9 . . ?
C143 C142 C146 108.1(4) . . ?
C143 C142 H142 126.0 . . ?
C146 C142 H142 126.0 . . ?
C144 C143 C142 108.0(4) . . ?
C144 C143 H143 126.0 . . ?
C142 C143 H143 126.0 . . ?
C145 C144 C143 108.9(4) . . ?
C145 C144 H144 125.6 . . ?
C143 C144 H144 125.6 . . ?
C144 C145 C146 108.2(4) . . ?
C144 C145 H145 125.9 . . ?
C146 C145 H145 125.9 . . ?
C145 C146 C142 106.8(4) . . ?
C145 C146 C147 129.4(4) . . ?
C142 C146 C147 123.7(4) . . ?
O148 C147 N149 122.6(4) . . ?
O148 C147 C146 121.8(4) . . ?
N149 C147 C146 115.4(4) . . ?
C147 N149 C150 127.8(4) . . ?
C147 N149 H149 116.1 . . ?
C150 N149 H149 116.1 . . ?
N155 C150 C151 123.4(4) . . ?
N155 C150 N149 112.8(3) . . ?
C151 C150 N149 123.7(4) . . ?
C152 C151 C150 116.8(4) . . ?
C152 C151 H151 121.6 . . ?
C150 C151 H151 121.6 . . ?
C151 C152 C153 121.4(4) . . ?
C151 C152 H152 119.3 . . ?
C153 C152 H152 119.3 . . ?
C152 C153 C154 117.3(4) . . ?
C152 C153 H153 121.3 . . ?
C154 C153 H153 121.3 . . ?
N155 C154 C153 123.0(4) . . ?
N155 C154 N156 113.7(3) . . ?
C153 C154 N156 123.2(4) . . ?
C150 N155 C154 118.0(3) . . ?
C157 N156 C154 125.3(3) . . ?
C157 N156 H156 117.4 . . ?
C154 N156 H156 117.4 . . ?
O158 C157 N156 125.8(4) . . ?
O158 C157 C159 119.5(4) . . ?
N156 C157 C159 114.7(4) . . ?
N164 C159 C160 125.2(4) . . ?
N164 C159 C157 117.5(4) . . ?
C160 C159 C157 117.3(4) . . ?
C159 C160 C161 117.8(4) . . ?
C159 C160 H160 121.1 . . ?
C161 C160 H160 121.1 . . ?
O165 C161 C162 116.3(4) . . ?
O165 C161 C160 125.1(4) . . ?
C162 C161 C160 118.6(4) . . ?
C163 C162 C161 119.3(4) . . ?
C163 C162 H162 120.4 . . ?
C161 C162 H162 120.4 . . ?
N164 C163 C162 123.4(4) . . ?
N164 C163 C170 117.2(4) . . ?
C162 C163 C170 119.3(4) . . ?
C159 N164 C163 115.6(3) . . ?
C161 O165 C166 117.8(3) . . ?
O165 C166 C167 109.3(4) . . ?
O165 C166 H16A 109.8 . . ?
C167 C166 H16A 109.8 . . ?
O165 C166 H16B 109.8 . . ?
C167 C166 H16B 109.8 . . ?
H16A C166 H16B 108.3 . . ?
C168 C167 C169 111.6(4) . . ?
C168 C167 C166 111.6(4) . . ?
C169 C167 C166 108.5(4) . . ?
C168 C167 H167 108.3 . . ?
C169 C167 H167 108.3 . . ?
C166 C167 H167 108.3 . . ?
C167 C168 H16C 109.5 . . ?
C167 C168 H16D 109.5 . . ?
H16C C168 H16D 109.5 . . ?
C167 C168 H16E 109.5 . . ?
H16C C168 H16E 109.5 . . ?
H16D C168 H16E 109.5 . . ?
C167 C169 H16F 109.5 . . ?
C167 C169 H16G 109.5 . . ?
H16F C169 H16G 109.5 . . ?
C167 C169 H16H 109.5 . . ?
H16F C169 H16H 109.5 . . ?
H16G C169 H16H 109.5 . . ?
O171 C170 N172 124.3(4) . . ?
O171 C170 C163 121.3(4) . . ?
N172 C170 C163 114.4(3) . . ?
C170 N172 C173 129.2(3) . . ?
C170 N172 H172 115.4 . . ?
C173 N172 H172 115.4 . . ?
N174 C173 C178 123.0(4) . . ?
N174 C173 N172 112.9(3) . . ?
C178 C173 N172 124.0(4) . . ?
C173 N174 C175 117.5(4) . . ?
N174 C175 C176 123.2(4) . . ?
N174 C175 H175 118.4 . . ?
C176 C175 H175 118.4 . . ?
C175 C176 C177 118.2(4) . . ?
C175 C176 H176 120.9 . . ?
C177 C176 H176 120.9 . . ?
C178 C177 C176 120.2(4) . . ?
C178 C177 H177 119.9 . . ?
C176 C177 H177 119.9 . . ?
C177 C178 C173 117.8(4) . . ?
C177 C178 H178 121.1 . . ?
C173 C178 H178 121.1 . . ?
C202 O201 C205 107.8(8) . . ?
O201 C202 C203 110.2(8) . . ?
O201 C202 H20A 109.6 . . ?
C203 C202 H20A 109.6 . . ?
O201 C202 H20B 109.6 . . ?
C203 C202 H20B 109.6 . . ?
H20A C202 H20B 108.1 . . ?
C204 C203 C202 103.9(8) . . ?
C204 C203 H20C 111.0 . . ?
C202 C203 H20C 111.0 . . ?
C204 C203 H20D 111.0 . . ?
C202 C203 H20D 111.0 . . ?
H20C C203 H20D 109.0 . . ?
C203 C204 C205 106.7(8) . . ?
C203 C204 H20E 110.4 . . ?
C205 C204 H20E 110.4 . . ?
C203 C204 H20F 110.4 . . ?
C205 C204 H20F 110.4 . . ?
H20E C204 H20F 108.6 . . ?
O201 C205 C204 109.1(8) . . ?
O201 C205 H20G 109.9 . . ?
C204 C205 H20G 109.9 . . ?
O201 C205 H20H 109.9 . . ?
C204 C205 H20H 109.9 . . ?
H20G C205 H20H 108.3 . . ?
C302 O301 C305 108.2(6) . . ?
O301 C302 C303 107.3(6) . . ?
O301 C302 H30A 110.3 . . ?
C303 C302 H30A 110.3 . . ?
O301 C302 H30B 110.3 . . ?
C303 C302 H30B 110.3 . . ?
H30A C302 H30B 108.5 . . ?
C304 C303 C302 100.0(7) . . ?
C304 C303 H30C 111.8 . . ?
C302 C303 H30C 111.8 . . ?
C304 C303 H30D 111.8 . . ?
C302 C303 H30D 111.8 . . ?
H30C C303 H30D 109.5 . . ?
C303 C304 C305 102.2(7) . . ?
C303 C304 H30E 111.3 . . ?
C305 C304 H30E 111.3 . . ?
C303 C304 H30F 111.3 . . ?
C305 C304 H30F 111.3 . . ?
H30E C304 H30F 109.2 . . ?
O301 C305 C304 107.1(6) . . ?
O301 C305 H30G 110.3 . . ?
C304 C305 H30G 110.3 . . ?
O301 C305 H30H 110.3 . . ?
C304 C305 H30H 110.3 . . ?
H30G C305 H30H 108.5 . . ?
C210 O206 C207 104.6(7) . . ?
O206 C207 C208 109.0(7) . . ?
O206 C207 H20I 109.9 . . ?
C208 C207 H20I 109.9 . . ?
O206 C207 H20J 109.9 . . ?
C208 C207 H20J 109.9 . . ?
H20I C207 H20J 108.3 . . ?
C209 C208 C207 105.0(7) . . ?
C209 C208 H20K 110.8 . . ?
C207 C208 H20K 110.8 . . ?
C209 C208 H20L 110.8 . . ?
C207 C208 H20L 110.8 . . ?
H20K C208 H20L 108.8 . . ?
C208 C209 C210 105.2(6) . . ?
C208 C209 H20M 110.7 . . ?
C210 C209 H20M 110.7 . . ?
C208 C209 H20N 110.7 . . ?
C210 C209 H20N 110.7 . . ?
H20M C209 H20N 108.8 . . ?
O206 C210 C209 106.8(7) . . ?
O206 C210 H21A 110.4 . . ?
C209 C210 H21A 110.4 . . ?
O206 C210 H21B 110.4 . . ?
C209 C210 H21B 110.4 . . ?
H21A C210 H21B 108.6 . . ?
C307 O306 C310 104.1(8) . . ?
O306 C307 C308 109.2(8) . . ?
O306 C307 H30I 109.8 . . ?
C308 C307 H30I 109.8 . . ?
O306 C307 H30J 109.8 . . ?
C308 C307 H30J 109.8 . . ?
H30I C307 H30J 108.3 . . ?
C309 C308 C307 102.9(8) . . ?
C309 C308 H30K 111.2 . . ?
C307 C308 H30K 111.2 . . ?
C309 C308 H30L 111.2 . . ?
C307 C308 H30L 111.2 . . ?
H30K C308 H30L 109.1 . . ?
C308 C309 C310 101.1(9) . . ?
C308 C309 H30M 111.5 . . ?
C310 C309 H30M 111.5 . . ?
C308 C309 H30N 111.5 . . ?
C310 C309 H30N 111.5 . . ?
H30M C309 H30N 109.4 . . ?
O306 C310 C309 104.3(9) . . ?
O306 C310 H31A 110.9 . . ?
C309 C310 H31A 110.9 . . ?
O306 C310 H31B 110.9 . . ?
C309 C310 H31B 110.9 . . ?
H31A C310 H31B 108.9 . . ?
C212 O211 C215 106.5(7) . . ?
O211 C212 C213 108.7(7) . . ?
O211 C212 H21C 110.0 . . ?
C213 C212 H21C 110.0 . . ?
O211 C212 H21D 110.0 . . ?
C213 C212 H21D 110.0 . . ?
H21C C212 H21D 108.3 . . ?
C214 C213 C212 104.5(7) . . ?
C214 C213 H21E 110.8 . . ?
C212 C213 H21E 110.8 . . ?
C214 C213 H21F 110.8 . . ?
C212 C213 H21F 110.8 . . ?
H21E C213 H21F 108.9 . . ?
C213 C214 C215 104.6(7) . . ?
C213 C214 H21G 110.8 . . ?
C215 C214 H21G 110.8 . . ?
C213 C214 H21H 110.8 . . ?
C215 C214 H21H 110.8 . . ?
H21G C214 H21H 108.9 . . ?
O211 C215 C214 105.2(7) . . ?
O211 C215 H21I 110.7 . . ?
C214 C215 H21I 110.7 . . ?
O211 C215 H21J 110.7 . . ?
C214 C215 H21J 110.7 . . ?
H21I C215 H21J 108.8 . . ?
C312 O311 C315 107.4(8) . . ?
O311 C312 C313 106.8(8) . . ?
O311 C312 H31C 110.4 . . ?
C313 C312 H31C 110.4 . . ?
O311 C312 H31D 110.4 . . ?
C313 C312 H31D 110.4 . . ?
H31C C312 H31D 108.6 . . ?
C314 C313 C312 99.9(8) . . ?
C314 C313 H31E 111.8 . . ?
C312 C313 H31E 111.8 . . ?
C314 C313 H31F 111.8 . . ?
C312 C313 H31F 111.8 . . ?
H31E C313 H31F 109.5 . . ?
C313 C314 C315 103.9(8) . . ?
C313 C314 H31G 111.0 . . ?
C315 C314 H31G 111.0 . . ?
C313 C314 H31H 111.0 . . ?
C315 C314 H31H 111.0 . . ?
H31G C314 H31H 109.0 . . ?
O311 C315 C314 107.5(8) . . ?
O311 C315 H31I 110.2 . . ?
C314 C315 H31I 110.2 . . ?
O311 C315 H31J 110.2 . . ?
C314 C315 H31J 110.2 . . ?
H31I C315 H31J 108.5 . . ?
H51A O501 H51B 104.5 . . ?
H52A O502 H52B 104.5 . . ?
H53A O503 H53B 104.5 . . ?
H54A O504 H54B 104.5 . . ?
H55A O505 H55B 104.5 . . ?
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
C2 C3 1.422(6) . ?
C2 C6 1.424(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.438(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(6) . ?
C7 O8 1.226(4) . ?
C7 N9 1.383(5) . ?
N9 C10 1.397(5) . ?
N9 H9 0.8800 . ?
C10 N15 1.340(5) . ?
C10 C11 1.387(6) . ?
C11 C12 1.363(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 N15 1.336(5) . ?
C14 N16 1.403(5) . ?
N16 C17 1.363(5) . ?
N16 H16 0.8800 . ?
C17 O18 1.219(5) . ?
C17 C19 1.511(6) . ?
C19 N24 1.342(5) . ?
C19 C20 1.376(6) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(6) . ?
C21 O25 1.386(6) . ?
C21 O25B 1.384(8) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C23 N24 1.335(5) . ?
C23 C30 1.492(6) . ?
O25 C26 1.448(7) . ?
C26 C27 1.505(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(8) . ?
C27 C29 1.518(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O25B C26B 1.449(9) . ?
C26B C27B 1.507(9) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.493(10) . ?
C27B C29B 1.522(9) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 O31 1.214(5) . ?
C30 N32 1.367(5) . ?
N32 C33 1.396(5) . ?
N32 H32 0.8800 . ?
C33 N34 1.343(5) . ?
C33 C38 1.387(6) . ?
N34 C35 1.335(6) . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C42 C43 1.419(6) . ?
C42 C46 1.427(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.413(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.411(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.446(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.485(6) . ?
C47 O48 1.227(5) . ?
C47 N49 1.376(5) . ?
N49 C50 1.393(5) . ?
N49 H49 0.8800 . ?
C50 N55 1.343(5) . ?
C50 C51 1.394(6) . ?
C51 C52 1.375(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(6) . ?
C53 H53 0.9500 . ?
C54 N55 1.342(5) . ?
C54 N56 1.402(5) . ?
N56 C57 1.362(6) . ?
N56 H56 0.8800 . ?
C57 O58 1.217(6) . ?
C57 C59 1.520(6) . ?
C59 N64 1.321(6) . ?
C59 C60 1.389(7) . ?
C60 C61 1.383(7) . ?
C60 H60 0.9500 . ?
C61 O65B 1.378(8) . ?
C61 C62 1.387(8) . ?
C61 O65 1.401(6) . ?
C62 C63 1.392(7) . ?
C62 H62 0.9500 . ?
C63 N64 1.352(6) . ?
C63 C70 1.495(7) . ?
O65 C66 1.445(7) . ?
C66 C67 1.500(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.487(8) . ?
C67 C69 1.519(8) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O65B C66B 1.446(9) . ?
C66B C67B 1.503(8) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B C68B 1.480(9) . ?
C67B C69B 1.524(9) . ?
C67B H67B 1.0000 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70 O71 1.237(5) . ?
C70 N72 1.351(6) . ?
N72 C73 1.381(6) . ?
N72 H72 0.8800 . ?
C73 N74 1.344(6) . ?
C73 C78 1.394(6) . ?
N74 C75 1.338(6) . ?
C75 C76 1.390(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.378(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.363(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C102 C103 1.408(7) . ?
C102 C106 1.422(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.411(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.423(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.424(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.480(6) . ?
C107 O108 1.225(5) . ?
C107 N109 1.377(5) . ?
N109 C110 1.412(5) . ?
N109 H109 0.8800 . ?
C110 N115 1.337(5) . ?
C110 C111 1.389(6) . ?
C111 C112 1.377(6) . ?
C111 H111 0.9500 . ?
C112 C113 1.381(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.380(6) . ?
C113 H113 0.9500 . ?
C114 N115 1.341(5) . ?
C114 N116 1.406(5) . ?
N116 C117 1.359(5) . ?
N116 H116 0.8800 . ?
C117 O118 1.213(5) . ?
C117 C119 1.517(6) . ?
C119 N124 1.341(5) . ?
C119 C120 1.388(5) . ?
C120 C121 1.377(6) . ?
C120 H120 0.9500 . ?
C121 O125 1.369(5) . ?
C121 C122 1.384(6) . ?
C122 C123 1.389(5) . ?
C122 H122 0.9500 . ?
C123 N124 1.334(5) . ?
C123 C130 1.499(6) . ?
O125 C126 1.450(5) . ?
C126 C127 1.515(5) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 C128 1.493(6) . ?
C127 C129 1.535(6) . ?
C127 H127 1.0000 . ?
C128 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 O131 1.220(5) . ?
C130 N132 1.370(5) . ?
N132 C133 1.393(5) . ?
N132 H132 0.8800 . ?
C133 N134 1.334(5) . ?
C133 C138 1.397(6) . ?
N134 C135 1.337(6) . ?
C135 C136 1.367(7) . ?
C135 H135 0.9500 . ?
C136 C137 1.375(7) . ?
C136 H136 0.9500 . ?
C137 C138 1.379(6) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C142 C143 1.411(6) . ?
C142 C146 1.435(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.410(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.401(6) . ?
C144 H144 0.9500 . ?
C145 C146 1.429(6) . ?
C145 H145 0.9500 . ?
C146 C147 1.482(6) . ?
C147 O148 1.227(5) . ?
C147 N149 1.381(5) . ?
N149 C150 1.403(5) . ?
N149 H149 0.8800 . ?
C150 N155 1.337(5) . ?
C150 C151 1.390(6) . ?
C151 C152 1.376(6) . ?
C151 H151 0.9500 . ?
C152 C153 1.379(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.385(6) . ?
C153 H153 0.9500 . ?
C154 N155 1.338(5) . ?
C154 N156 1.418(5) . ?
N156 C157 1.357(5) . ?
N156 H156 0.8800 . ?
C157 O158 1.222(5) . ?
C157 C159 1.532(6) . ?
C159 N164 1.338(5) . ?
C159 C160 1.381(6) . ?
C160 C161 1.390(6) . ?
C160 H160 0.9500 . ?
C161 O165 1.358(5) . ?
C161 C162 1.382(6) . ?
C162 C163 1.381(6) . ?
C162 H162 0.9500 . ?
C163 N164 1.358(5) . ?
C163 C170 1.488(6) . ?
O165 C166 1.441(5) . ?
C166 C167 1.526(6) . ?
C166 H16A 0.9900 . ?
C166 H16B 0.9900 . ?
C167 C168 1.504(7) . ?
C167 C169 1.516(7) . ?
C167 H167 1.0000 . ?
C168 H16C 0.9800 . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C169 H16F 0.9800 . ?
C169 H16G 0.9800 . ?
C169 H16H 0.9800 . ?
C170 O171 1.237(4) . ?
C170 N172 1.364(5) . ?
N172 C173 1.410(5) . ?
N172 H172 0.8800 . ?
C173 N174 1.333(5) . ?
C173 C178 1.399(5) . ?
N174 C175 1.343(5) . ?
C175 C176 1.378(6) . ?
C175 H175 0.9500 . ?
C176 C177 1.375(6) . ?
C176 H176 0.9500 . ?
C177 C178 1.371(6) . ?
C177 H177 0.9500 . ?
C178 H178 0.9500 . ?
O201 C202 1.417(7) . ?
O201 C205 1.427(7) . ?
C202 C203 1.506(7) . ?
C202 H20A 0.9900 . ?
C202 H20B 0.9900 . ?
C203 C204 1.483(7) . ?
C203 H20C 0.9900 . ?
C203 H20D 0.9900 . ?
C204 C205 1.497(7) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C205 H20G 0.9900 . ?
C205 H20H 0.9900 . ?
O301 C302 1.414(7) . ?
O301 C305 1.422(8) . ?
C302 C303 1.535(9) . ?
C302 H30A 0.9900 . ?
C302 H30B 0.9900 . ?
C303 C304 1.500(8) . ?
C303 H30C 0.9900 . ?
C303 H30D 0.9900 . ?
C304 C305 1.513(9) . ?
C304 H30E 0.9900 . ?
C304 H30F 0.9900 . ?
C305 H30G 0.9900 . ?
C305 H30H 0.9900 . ?
O206 C210 1.436(8) . ?
O206 C207 1.434(8) . ?
C207 C208 1.522(9) . ?
C207 H20I 0.9900 . ?
C207 H20J 0.9900 . ?
C208 C209 1.457(8) . ?
C208 H20K 0.9900 . ?
C208 H20L 0.9900 . ?
C209 C210 1.515(9) . ?
C209 H20M 0.9900 . ?
C209 H20N 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
O306 C307 1.412(8) . ?
O306 C310 1.433(9) . ?
C307 C308 1.527(9) . ?
C307 H30I 0.9900 . ?
C307 H30J 0.9900 . ?
C308 C309 1.500(9) . ?
C308 H30K 0.9900 . ?
C308 H30L 0.9900 . ?
C309 C310 1.520(10) . ?
C309 H30M 0.9900 . ?
C309 H30N 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
O211 C212 1.408(9) . ?
O211 C215 1.431(8) . ?
C212 C213 1.509(9) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.486(9) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 C215 1.512(9) . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C215 H21I 0.9900 . ?
C215 H21J 0.9900 . ?
O311 C312 1.406(8) . ?
O311 C315 1.431(9) . ?
C312 C313 1.529(9) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
C313 C314 1.486(9) . ?
C313 H31E 0.9900 . ?
C313 H31F 0.9900 . ?
C314 C315 1.510(10) . ?
C314 H31G 0.9900 . ?
C314 H31H 0.9900 . ?
C315 H31I 0.9900 . ?
C315 H31J 0.9900 . ?
O501 H51A 0.8200 . ?
O501 H51B 0.8201 . ?
O502 H52A 0.8200 . ?
O502 H52B 0.8200 . ?
O503 H53A 0.8200 . ?
O503 H53B 0.8199 . ?
O504 H54A 0.8200 . ?
O504 H54B 0.8200 . ?
O505 H55A 0.8199 . ?
O505 H55B 0.8200 . ?
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
C6 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C2 C6 C5 -0.4(5) . . . . ?
C3 C2 C6 C7 179.5(4) . . . . ?
C4 C5 C6 C2 0.2(5) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C2 C6 C7 O8 -4.3(7) . . . . ?
C5 C6 C7 O8 175.6(4) . . . . ?
C2 C6 C7 N9 176.8(4) . . . . ?
C5 C6 C7 N9 -3.3(6) . . . . ?
O8 C7 N9 C10 -0.4(7) . . . . ?
C6 C7 N9 C10 178.4(4) . . . . ?
C7 N9 C10 N15 154.9(4) . . . . ?
C7 N9 C10 C11 -26.0(6) . . . . ?
N15 C10 C11 C12 2.5(6) . . . . ?
N9 C10 C11 C12 -176.5(4) . . . . ?
C10 C11 C12 C13 -0.6(7) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 N15 -0.2(6) . . . . ?
C12 C13 C14 N16 -178.2(4) . . . . ?
C13 C14 N15 C10 1.9(6) . . . . ?
N16 C14 N15 C10 -180.0(3) . . . . ?
C11 C10 N15 C14 -3.0(6) . . . . ?
N9 C10 N15 C14 176.1(3) . . . . ?
N15 C14 N16 C17 166.5(4) . . . . ?
C13 C14 N16 C17 -15.3(6) . . . . ?
C14 N16 C17 O18 0.0(7) . . . . ?
C14 N16 C17 C19 -179.7(3) . . . . ?
O18 C17 C19 N24 -179.6(4) . . . . ?
N16 C17 C19 N24 0.1(5) . . . . ?
O18 C17 C19 C20 2.9(6) . . . . ?
N16 C17 C19 C20 -177.4(3) . . . . ?
N24 C19 C20 C21 -0.7(6) . . . . ?
C17 C19 C20 C21 176.6(4) . . . . ?
C19 C20 C21 C22 2.1(6) . . . . ?
C19 C20 C21 O25 -174.0(7) . . . . ?
C19 C20 C21 O25B 176.5(18) . . . . ?
O25 C21 C22 C23 173.5(8) . . . . ?
O25B C21 C22 C23 -176.8(16) . . . . ?
C20 C21 C22 C23 -1.9(6) . . . . ?
C21 C22 C23 N24 0.3(6) . . . . ?
C21 C22 C23 C30 -178.9(4) . . . . ?
C22 C23 N24 C19 1.2(6) . . . . ?
C30 C23 N24 C19 -179.7(3) . . . . ?
C20 C19 N24 C23 -0.9(6) . . . . ?
C17 C19 N24 C23 -178.3(3) . . . . ?
C22 C21 O25 C26 -3.0(15) . . . . ?
C20 C21 O25 C26 172.7(9) . . . . ?
C21 O25 C26 C27 -179.1(10) . . . . ?
O25 C26 C27 C28 56.1(13) . . . . ?
O25 C26 C27 C29 178.2(10) . . . . ?
C22 C21 O25B C26B -25(3) . . . . ?
C20 C21 O25B C26B 160(2) . . . . ?
C21 O25B C26B C27B -156(2) . . . . ?
O25B C26B C27B C28B -52(3) . . . . ?
O25B C26B C27B C29B -173(3) . . . . ?
N24 C23 C30 O31 175.4(4) . . . . ?
C22 C23 C30 O31 -5.4(6) . . . . ?
N24 C23 C30 N32 -6.7(5) . . . . ?
C22 C23 C30 N32 172.5(4) . . . . ?
O31 C30 N32 C33 -0.2(7) . . . . ?
C23 C30 N32 C33 -178.0(4) . . . . ?
C30 N32 C33 N34 172.7(4) . . . . ?
C30 N32 C33 C38 -7.3(7) . . . . ?
C38 C33 N34 C35 1.4(6) . . . . ?
N32 C33 N34 C35 -178.6(3) . . . . ?
C33 N34 C35 C36 -0.6(6) . . . . ?
N34 C35 C36 C37 -0.5(7) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C33 -0.2(7) . . . . ?
N34 C33 C38 C37 -1.0(6) . . . . ?
N32 C33 C38 C37 178.9(4) . . . . ?
C46 C42 C43 C44 -0.2(5) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C43 C44 C45 C46 0.5(6) . . . . ?
C43 C42 C46 C45 0.5(5) . . . . ?
C43 C42 C46 C47 177.5(4) . . . . ?
C44 C45 C46 C42 -0.6(5) . . . . ?
C44 C45 C46 C47 -177.3(4) . . . . ?
C42 C46 C47 O48 14.1(7) . . . . ?
C45 C46 C47 O48 -169.7(4) . . . . ?
C42 C46 C47 N49 -166.8(4) . . . . ?
C45 C46 C47 N49 9.3(7) . . . . ?
O48 C47 N49 C50 -7.6(7) . . . . ?
C46 C47 N49 C50 173.4(4) . . . . ?
C47 N49 C50 N55 152.2(4) . . . . ?
C47 N49 C50 C51 -28.7(6) . . . . ?
N55 C50 C51 C52 0.5(6) . . . . ?
N49 C50 C51 C52 -178.5(4) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
C51 C52 C53 C54 2.3(6) . . . . ?
C52 C53 C54 N55 -3.4(6) . . . . ?
C52 C53 C54 N56 178.1(4) . . . . ?
N49 C50 N55 C54 177.6(4) . . . . ?
C51 C50 N55 C54 -1.5(6) . . . . ?
C53 C54 N55 C50 3.0(6) . . . . ?
N56 C54 N55 C50 -178.4(3) . . . . ?
N55 C54 N56 C57 163.3(4) . . . . ?
C53 C54 N56 C57 -18.0(7) . . . . ?
C54 N56 C57 O58 4.1(7) . . . . ?
C54 N56 C57 C59 -176.4(4) . . . . ?
O58 C57 C59 N64 170.4(4) . . . . ?
N56 C57 C59 N64 -9.1(6) . . . . ?
O58 C57 C59 C60 -9.8(6) . . . . ?
N56 C57 C59 C60 170.6(4) . . . . ?
N64 C59 C60 C61 -0.5(7) . . . . ?
C57 C59 C60 C61 179.8(4) . . . . ?
C59 C60 C61 O65B -167.2(12) . . . . ?
C59 C60 C61 C62 -2.4(7) . . . . ?
C59 C60 C61 O65 175.0(5) . . . . ?
O65B C61 C62 C63 174.5(7) . . . . ?
C60 C61 C62 C63 3.5(7) . . . . ?
O65 C61 C62 C63 -173.8(5) . . . . ?
C61 C62 C63 N64 -1.8(7) . . . . ?
C61 C62 C63 C70 177.5(4) . . . . ?
C60 C59 N64 C63 2.2(6) . . . . ?
C57 C59 N64 C63 -178.1(4) . . . . ?
C62 C63 N64 C59 -1.0(6) . . . . ?
C70 C63 N64 C59 179.7(4) . . . . ?
C60 C61 O65 C66 7.1(10) . . . . ?
C62 C61 O65 C66 -175.6(7) . . . . ?
C61 O65 C66 C67 -180.0(7) . . . . ?
O65 C66 C67 C68 59.8(10) . . . . ?
O65 C66 C67 C69 -179.2(8) . . . . ?
C60 C61 O65B C66B -23(2) . . . . ?
C62 C61 O65B C66B 169.8(12) . . . . ?
C61 O65B C66B C67B -169.0(12) . . . . ?
O65B C66B C67B C68B 48(2) . . . . ?
O65B C66B C67B C69B 175.2(16) . . . . ?
N64 C63 C70 O71 -178.6(4) . . . . ?
C62 C63 C70 O71 2.0(6) . . . . ?
N64 C63 C70 N72 3.0(6) . . . . ?
C62 C63 C70 N72 -176.4(4) . . . . ?
O71 C70 N72 C73 4.3(7) . . . . ?
C63 C70 N72 C73 -177.4(4) . . . . ?
C70 N72 C73 N74 -179.2(4) . . . . ?
C70 N72 C73 C78 -0.4(7) . . . . ?
N72 C73 N74 C75 -179.6(4) . . . . ?
C78 C73 N74 C75 1.6(6) . . . . ?
C73 N74 C75 C76 -1.0(7) . . . . ?
N74 C75 C76 C77 -0.1(7) . . . . ?
C75 C76 C77 C78 0.7(7) . . . . ?
C76 C77 C78 C73 -0.2(7) . . . . ?
N74 C73 C78 C77 -1.0(7) . . . . ?
N72 C73 C78 C77 -179.8(4) . . . . ?
C106 C102 C103 C104 0.3(6) . . . . ?
C102 C103 C104 C105 0.0(6) . . . . ?
C103 C104 C105 C106 -0.2(5) . . . . ?
C104 C105 C106 C102 0.4(5) . . . . ?
C104 C105 C106 C107 -177.9(4) . . . . ?
C103 C102 C106 C105 -0.5(5) . . . . ?
C103 C102 C106 C107 178.1(4) . . . . ?
C105 C106 C107 O108 -158.5(5) . . . . ?
C102 C106 C107 O108 23.3(7) . . . . ?
C105 C106 C107 N109 22.5(7) . . . . ?
C102 C106 C107 N109 -155.6(4) . . . . ?
O108 C107 N109 C110 -3.3(7) . . . . ?
C106 C107 N109 C110 175.6(4) . . . . ?
C107 N109 C110 N115 -164.9(4) . . . . ?
C107 N109 C110 C111 15.6(7) . . . . ?
N115 C110 C111 C112 -1.5(6) . . . . ?
N109 C110 C111 C112 177.9(4) . . . . ?
C110 C111 C112 C113 1.8(7) . . . . ?
C111 C112 C113 C114 -0.3(7) . . . . ?
C112 C113 C114 N115 -1.5(6) . . . . ?
C112 C113 C114 N116 178.2(4) . . . . ?
C111 C110 N115 C114 -0.1(6) . . . . ?
N109 C110 N115 C114 -179.6(3) . . . . ?
C113 C114 N115 C110 1.8(6) . . . . ?
N116 C114 N115 C110 -178.0(3) . . . . ?
N115 C114 N116 C117 -165.3(4) . . . . ?
C113 C114 N116 C117 14.9(6) . . . . ?
C114 N116 C117 O118 -2.1(7) . . . . ?
C114 N116 C117 C119 175.3(3) . . . . ?
O118 C117 C119 N124 177.7(4) . . . . ?
N116 C117 C119 N124 0.2(5) . . . . ?
O118 C117 C119 C120 -1.5(6) . . . . ?
N116 C117 C119 C120 -179.1(3) . . . . ?
N124 C119 C120 C121 1.0(6) . . . . ?
C117 C119 C120 C121 -179.7(3) . . . . ?
C119 C120 C121 O125 178.5(3) . . . . ?
C119 C120 C121 C122 -1.0(6) . . . . ?
O125 C121 C122 C123 -179.4(3) . . . . ?
C120 C121 C122 C123 0.0(6) . . . . ?
C121 C122 C123 N124 1.2(6) . . . . ?
C121 C122 C123 C130 -179.3(3) . . . . ?
C122 C123 N124 C119 -1.2(5) . . . . ?
C130 C123 N124 C119 179.3(3) . . . . ?
C120 C119 N124 C123 0.0(5) . . . . ?
C117 C119 N124 C123 -179.2(3) . . . . ?
C120 C121 O125 C126 -177.8(3) . . . . ?
C122 C121 O125 C126 1.6(6) . . . . ?
C121 O125 C126 C127 -178.2(3) . . . . ?
O125 C126 C127 C128 -58.9(5) . . . . ?
O125 C126 C127 C129 177.8(4) . . . . ?
N124 C123 C130 O131 -172.6(4) . . . . ?
C122 C123 C130 O131 7.9(6) . . . . ?
N124 C123 C130 N132 7.5(5) . . . . ?
C122 C123 C130 N132 -172.1(3) . . . . ?
O131 C130 N132 C133 -6.0(7) . . . . ?
C123 C130 N132 C133 174.0(4) . . . . ?
C130 N132 C133 N134 -174.8(4) . . . . ?
C130 N132 C133 C138 4.8(6) . . . . ?
N132 C133 N134 C135 178.6(4) . . . . ?
C138 C133 N134 C135 -1.0(6) . . . . ?
C133 N134 C135 C136 -0.1(7) . . . . ?
N134 C135 C136 C137 0.9(9) . . . . ?
C135 C136 C137 C138 -0.7(8) . . . . ?
C136 C137 C138 C133 -0.3(7) . . . . ?
N134 C133 C138 C137 1.2(6) . . . . ?
N132 C133 C138 C137 -178.4(4) . . . . ?
C146 C142 C143 C144 0.8(5) . . . . ?
C142 C143 C144 C145 -0.4(5) . . . . ?
C143 C144 C145 C146 -0.1(5) . . . . ?
C144 C145 C146 C142 0.6(5) . . . . ?
C144 C145 C146 C147 178.3(4) . . . . ?
C143 C142 C146 C145 -0.8(5) . . . . ?
C143 C142 C146 C147 -178.7(4) . . . . ?
C145 C146 C147 O148 -171.6(4) . . . . ?
C142 C146 C147 O148 5.8(7) . . . . ?
C145 C146 C147 N149 11.9(6) . . . . ?
C142 C146 C147 N149 -170.7(4) . . . . ?
O148 C147 N149 C150 4.3(7) . . . . ?
C146 C147 N149 C150 -179.3(4) . . . . ?
C147 N149 C150 N155 -170.5(4) . . . . ?
C147 N149 C150 C151 10.5(6) . . . . ?
N155 C150 C151 C152 -0.3(7) . . . . ?
N149 C150 C151 C152 178.6(4) . . . . ?
C150 C151 C152 C153 0.4(7) . . . . ?
C151 C152 C153 C154 -0.7(7) . . . . ?
C152 C153 C154 N155 0.8(7) . . . . ?
C152 C153 C154 N156 179.5(4) . . . . ?
C151 C150 N155 C154 0.4(6) . . . . ?
N149 C150 N155 C154 -178.6(3) . . . . ?
C153 C154 N155 C150 -0.7(6) . . . . ?
N156 C154 N155 C150 -179.5(3) . . . . ?
N155 C154 N156 C157 -159.6(4) . . . . ?
C153 C154 N156 C157 21.6(6) . . . . ?
C154 N156 C157 O158 -1.8(6) . . . . ?
C154 N156 C157 C159 177.3(3) . . . . ?
O158 C157 C159 N164 -176.3(4) . . . . ?
N156 C157 C159 N164 4.6(5) . . . . ?
O158 C157 C159 C160 3.8(6) . . . . ?
N156 C157 C159 C160 -175.3(3) . . . . ?
N164 C159 C160 C161 -1.9(6) . . . . ?
C157 C159 C160 C161 178.0(3) . . . . ?
C159 C160 C161 O165 -179.4(4) . . . . ?
C159 C160 C161 C162 1.1(6) . . . . ?
O165 C161 C162 C163 -178.7(3) . . . . ?
C160 C161 C162 C163 0.8(6) . . . . ?
C161 C162 C163 N164 -2.3(6) . . . . ?
C161 C162 C163 C170 177.5(4) . . . . ?
C160 C159 N164 C163 0.5(6) . . . . ?
C157 C159 N164 C163 -179.4(3) . . . . ?
C162 C163 N164 C159 1.6(5) . . . . ?
C170 C163 N164 C159 -178.1(3) . . . . ?
C162 C161 O165 C166 168.3(4) . . . . ?
C160 C161 O165 C166 -11.2(6) . . . . ?
C161 O165 C166 C167 177.7(4) . . . . ?
O165 C166 C167 C168 54.8(5) . . . . ?
O165 C166 C167 C169 178.1(4) . . . . ?
N164 C163 C170 O171 177.1(3) . . . . ?
C162 C163 C170 O171 -2.6(6) . . . . ?
N164 C163 C170 N172 -2.8(5) . . . . ?
C162 C163 C170 N172 177.4(3) . . . . ?
O171 C170 N172 C173 3.5(6) . . . . ?
C163 C170 N172 C173 -176.6(3) . . . . ?
C170 N172 C173 N174 174.2(3) . . . . ?
C170 N172 C173 C178 -4.4(6) . . . . ?
C178 C173 N174 C175 0.2(6) . . . . ?
N172 C173 N174 C175 -178.3(3) . . . . ?
C173 N174 C175 C176 0.1(6) . . . . ?
N174 C175 C176 C177 -0.1(6) . . . . ?
C175 C176 C177 C178 -0.2(6) . . . . ?
C176 C177 C178 C173 0.5(6) . . . . ?
N174 C173 C178 C177 -0.6(6) . . . . ?
N172 C173 C178 C177 177.9(4) . . . . ?
C205 O201 C202 C203 12(3) . . . . ?
O201 C202 C203 C204 -16(4) . . . . ?
C202 C203 C204 C205 13(4) . . . . ?
C202 O201 C205 C204 -4(3) . . . . ?
C203 C204 C205 O201 -6(4) . . . . ?
C305 O301 C302 C303 -14.7(14) . . . . ?
O301 C302 C303 C304 33.2(13) . . . . ?
C302 C303 C304 C305 -37.4(13) . . . . ?
C302 O301 C305 C304 -10.2(13) . . . . ?
C303 C304 C305 O301 31.1(14) . . . . ?
C210 O206 C207 C208 -23.0(16) . . . . ?
O206 C207 C208 C209 5.7(17) . . . . ?
C207 C208 C209 C210 13.0(15) . . . . ?
C207 O206 C210 C209 31.2(14) . . . . ?
C208 C209 C210 O206 -27.9(14) . . . . ?
C310 O306 C307 C308 -23(2) . . . . ?
O306 C307 C308 C309 -4(2) . . . . ?
C307 C308 C309 C310 27(2) . . . . ?
C307 O306 C310 C309 40.3(18) . . . . ?
C308 C309 C310 O306 -42(2) . . . . ?
C215 O211 C212 C213 -24.4(18) . . . . ?
O211 C212 C213 C214 6(2) . . . . ?
C212 C213 C214 C215 13.9(16) . . . . ?
C212 O211 C215 C214 33.0(14) . . . . ?
C213 C214 C215 O211 -28.8(13) . . . . ?
C315 O311 C312 C313 25.4(19) . . . . ?
O311 C312 C313 C314 -37.5(17) . . . . ?
C312 C313 C314 C315 34.1(17) . . . . ?
C312 O311 C315 C314 -3(2) . . . . ?
C313 C314 C315 O311 -21(2) . . . . ?
