#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246828.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_7246828
loop_
_publ_author_name
'Xu, Yiming'
'Chen, Kui'
'Ju, Xiang'
'Wu, Bin'
'Li, Xiaoting'
'Ji, Lijun'
'Wu, Yanyang'
_publ_section_title
;
 The effect of solvent--crystal interaction on the morphology of a solvate
 of rifampicin
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3662
_journal_page_last               3673
_journal_paper_doi               10.1039/D3CE00300K
_journal_volume                  25
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C43 H58 N4 O12, 0.5(C4 H10 O) [+ solvent]'
_chemical_formula_sum            'C45 H63 N4 O12.5'
_chemical_formula_weight         859.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-27 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1064(7)
_cell_length_b                   23.6828(12)
_cell_length_c                   17.4985(9)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.72
_cell_measurement_theta_min      2.53
_cell_volume                     5845.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\fand ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47581
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        66.667
_diffrn_reflns_theta_max         66.667
_diffrn_reflns_theta_min         2.525
_exptl_absorpt_coefficient_mu    0.587
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6576
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 7781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         19519
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0923P)²+0.6239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                18332
_reflns_number_total             19519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00300k1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
          Adding full bibliography for 7246828.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H126 N8 O25'
_cod_original_formula_weight         1719.98
_cod_original_formula_moiety         '2(C43 H58 N4 O12), C4 H10 O [+ solvent]'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246828
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2362(2) 0.90107(15) 0.80189(18) 0.0383(7) Uani 1 1 d . . . . .
H1 H 0.756(3) 0.260(2) 0.980(3) 0.064(13) Uiso 1 1 d . . . . .
N1 N 0.34547(19) 0.90979(13) 0.74395(16) 0.0407(6) Uani 1 1 d . . . . .
O1 O -0.29079(15) 0.86243(10) 0.75846(13) 0.0403(5) Uani 1 1 d . . . . .
C2 C -0.1330(2) 0.90530(14) 0.77398(19) 0.0371(7) Uani 1 1 d . . . . .
N2 N 0.40135(19) 0.93267(13) 0.68670(15) 0.0397(6) Uani 1 1 d . . . . .
O2 O -0.22917(15) 0.88180(10) 0.88016(12) 0.0377(5) Uani 1 1 d . . . . .
O3 O -0.11357(17) 0.91962(12) 0.70715(13) 0.0469(6) Uani 1 1 d . . . . .
C3 C -0.0747(2) 0.89070(14) 0.83593(17) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.51582(19) 0.94024(12) 0.55071(16) 0.0381(6) Uani 1 1 d . . . . .
H3 H 0.495149 0.903897 0.526850 0.046 Uiso 1 1 calc R U . . .
O6 O 0.18816(15) 0.84370(10) 1.00071(12) 0.0364(5) Uani 1 1 d . . . . .
H6 H 0.141566 0.840685 1.030313 0.055 Uiso 1 1 calc R U . . .
N6 N 0.60614(18) 0.26608(13) 0.76157(15) 0.0384(6) Uani 1 1 d . . . . .
C6 C -0.0076(2) 0.85664(13) 0.98050(16) 0.0312(6) Uani 1 1 d . . . . .
O5 O 0.02413(16) 0.84236(11) 1.04636(12) 0.0405(5) Uani 1 1 d . . . . .
N5 N 0.58689(18) 0.30775(12) 0.61977(15) 0.0360(6) Uani 1 1 d . . . . .
H5A H 0.621971 0.279149 0.634978 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1069(2) 0.86179(13) 0.96931(17) 0.0334(6) Uani 1 1 d . . . . .
O4 O 0.06805(17) 0.91673(15) 0.71716(14) 0.0579(8) Uani 1 1 d . . . . .
H4 H 0.008941 0.914160 0.712496 0.087 Uiso 1 1 calc R U . . .
C4 C -0.1349(2) 0.87737(13) 0.89777(18) 0.0331(6) Uani 1 1 d . . . . .
N4 N 0.32131(18) 0.86607(13) 0.88437(16) 0.0399(6) Uani 1 1 d . . . . .
H4A H 0.356546 0.895594 0.873161 0.048 Uiso 1 1 calc R U . . .
N7 N 0.66009(19) 0.24212(13) 0.81891(15) 0.0397(6) Uani 1 1 d . . . . .
C7 C 0.0594(2) 0.86745(13) 0.91769(17) 0.0311(6) Uani 1 1 d . . . . .
O7 O 0.32740(18) 0.77828(11) 0.93758(17) 0.0529(6) Uani 1 1 d . . . . .
O8 O 0.33544(16) 0.65271(10) 0.77186(13) 0.0403(5) Uani 1 1 d . . . . .
H8 H 0.279691 0.641637 0.779623 0.061 Uiso 1 1 calc R U . . .
N8 N 0.77462(18) 0.22766(12) 0.95207(15) 0.0351(6) Uani 1 1 d . . . . .
C8 C 0.0261(2) 0.88581(13) 0.84506(17) 0.0318(6) Uani 1 1 d . . . . .
O9 O 0.16233(17) 0.61570(10) 0.72784(15) 0.0444(6) Uani 1 1 d . . . . .
H9 H 0.161095 0.581971 0.713020 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0942(2) 0.89804(16) 0.78764(18) 0.0401(7) Uani 1 1 d . . . . .
O10 O -0.02177(17) 0.69942(10) 0.61776(12) 0.0405(5) Uani 1 1 d . . . . .
C10 C 0.1913(2) 0.89209(15) 0.80071(18) 0.0379(7) Uani 1 1 d . . . . .
C11 C 0.2222(2) 0.87126(14) 0.87290(18) 0.0359(7) Uani 1 1 d . . . . .
O11 O -0.0544(4) 0.60811(16) 0.6143(3) 0.120(2) Uani 1 1 d . . . . .
O12 O -0.1606(2) 0.67681(11) 0.77671(18) 0.0561(7) Uani 1 1 d . . . . .
C12 C 0.1575(2) 0.86020(13) 0.93028(17) 0.0315(6) Uani 1 1 d . . . . .
O13 O -0.02878(14) 0.31596(10) 0.74395(13) 0.0371(5) Uani 1 1 d . . . . .
C13 C 0.2542(2) 0.90966(15) 0.73906(19) 0.0387(7) Uani 1 1 d . . . . .
H13 H 0.226259 0.921750 0.692441 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3665(2) 0.81958(15) 0.91111(18) 0.0377(7) Uani 1 1 d . . . . .
O14 O 0.03568(15) 0.29948(11) 0.62200(12) 0.0390(5) Uani 1 1 d . . . . .
C15 C 0.4739(2) 0.82294(16) 0.9017(2) 0.0419(7) Uani 1 1 d . . . . .
O15 O 0.14611(16) 0.25913(11) 0.79523(13) 0.0426(5) Uani 1 1 d . . . . .
O16 O 0.32816(16) 0.26704(14) 0.78849(14) 0.0544(7) Uani 1 1 d . . . . .
H16A H 0.268690 0.267159 0.790860 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5127(2) 0.79207(17) 0.8482(2) 0.0457(8) Uani 1 1 d . . . . .
H16 H 0.579639 0.793955 0.842438 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4601(2) 0.75470(16) 0.7963(2) 0.0445(8) Uani 1 1 d . . . . .
H17 H 0.394251 0.749939 0.805828 0.053 Uiso 1 1 calc R U . . .
O17 O 0.29462(16) 0.32649(12) 0.45383(13) 0.0443(6) Uani 1 1 d . . . . .
C18 C 0.4964(2) 0.72710(16) 0.7373(2) 0.0476(8) Uani 1 1 d . . . . .
H18 H 0.563160 0.729303 0.730889 0.057 Uiso 1 1 calc R U . . .
O18 O 0.45793(15) 0.32352(10) 0.50050(11) 0.0352(5) Uani 1 1 d . . . . .
H18A H 0.415171 0.317242 0.468188 0.053 Uiso 1 1 calc R U . . .
O19 O 0.59500(17) 0.39216(11) 0.55710(16) 0.0485(6) Uani 1 1 d . . . . .
C19 C 0.4429(3) 0.69270(15) 0.6798(2) 0.0455(8) Uani 1 1 d . . . . .
H19 H 0.473216 0.654622 0.676498 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2792(3) 0.65740(14) 0.6394(2) 0.0415(7) Uani 1 1 d . . . . .
H21 H 0.281996 0.682998 0.594058 0.050 Uiso 1 1 calc R U . . .
O21 O 0.44026(17) 0.55918(10) 0.77063(15) 0.0447(6) Uani 1 1 d . . . . .
H21A H 0.408151 0.588237 0.780022 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3388(2) 0.68462(13) 0.70246(19) 0.0381(7) Uani 1 1 d . . . . .
H20 H 0.311532 0.722774 0.713208 0.046 Uiso 1 1 calc R U . . .
O20 O 0.61664(17) 0.52676(11) 0.73930(14) 0.0468(6) Uani 1 1 d . . . . .
H20A H 0.569917 0.548707 0.737504 0.070 Uiso 1 1 calc R U . . .
O22 O 0.24098(16) 0.48359(10) 0.88319(12) 0.0378(5) Uani 1 1 d . . . . .
C22 C 0.1718(2) 0.65221(14) 0.6633(2) 0.0396(7) Uani 1 1 d . . . . .
H22 H 0.135608 0.635663 0.619577 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0175(2) 0.69732(13) 0.69557(17) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.007102 0.658776 0.717343 0.040 Uiso 1 1 calc R U . . .
O24 O 0.09012(18) 0.50366(11) 0.73746(17) 0.0520(6) Uani 1 1 d . . . . .
C23 C 0.1242(2) 0.70774(13) 0.68705(18) 0.0349(7) Uani 1 1 d . . . . .
H23 H 0.149042 0.717662 0.738865 0.042 Uiso 1 1 calc R U . . .
O23 O 0.2306(2) 0.57812(11) 0.88980(16) 0.0579(7) Uani 1 1 d . . . . .
C25 C -0.0368(2) 0.74049(13) 0.74349(17) 0.0324(6) Uani 1 1 d . . . . .
H25 H -0.023571 0.778966 0.722486 0.039 Uiso 1 1 calc R U . . .
C27 C -0.1992(2) 0.77727(15) 0.77550(19) 0.0393(7) Uani 1 1 d . . . . .
H27 H -0.200320 0.781330 0.829504 0.047 Uiso 1 1 calc R U . . .
O27 O 0.0538(2) 0.19256(14) 0.90172(19) 0.0644(8) Uani 1 1 d . . . . .
H27A H 0.078728 0.212082 0.867060 0.097 Uiso 1 1 calc R U . . .
C26 C -0.1440(2) 0.73023(14) 0.74013(19) 0.0383(7) Uani 1 1 d . . . . .
H26 H -0.163058 0.726938 0.685278 0.046 Uiso 1 1 calc R U . . .
C28 C -0.2465(2) 0.81313(15) 0.73245(18) 0.0367(7) Uani 1 1 d . . . . .
H28 H -0.250854 0.804907 0.679433 0.044 Uiso 1 1 calc R U . . .
C29 C -0.2869(3) 0.95660(17) 0.8001(2) 0.0524(9) Uani 1 1 d . . . . .
H29A H -0.285493 0.971830 0.748025 0.079 Uiso 1 1 calc R U . . .
H29B H -0.255503 0.983090 0.834900 0.079 Uiso 1 1 calc R U . . .
H29C H -0.352811 0.951231 0.816155 0.079 Uiso 1 1 calc R U . . .
C02U C 0.2162(3) 0.19234(18) 0.9529(2) 0.0559(10) Uani 1 1 d . . . . .
H02A H 0.229379 0.155770 0.927619 0.067 Uiso 1 1 calc R U . . .
H02B H 0.233425 0.222702 0.916580 0.067 Uiso 1 1 calc R U . . .
C30 C -0.1754(2) 0.85093(15) 1.03394(19) 0.0396(7) Uani 1 1 d . . . . .
H30A H -0.231355 0.831182 1.014252 0.059 Uiso 1 1 calc R U . . .
H30B H -0.194770 0.886966 1.056609 0.059 Uiso 1 1 calc R U . . .
H30C H -0.144528 0.827590 1.072913 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4296(3) 0.97613(15) 0.5627(2) 0.0433(8) Uani 1 1 d . . . . .
H32A H 0.400169 0.984774 0.512686 0.052 Uiso 1 1 calc R U . . .
H32B H 0.448287 1.012262 0.586834 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3580(2) 0.94606(15) 0.61331(19) 0.0401(7) Uani 1 1 d . . . . .
H31A H 0.302014 0.970561 0.621317 0.048 Uiso 1 1 calc R U . . .
H31B H 0.336556 0.910881 0.588108 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5590(2) 0.92700(16) 0.62690(19) 0.0403(7) Uani 1 1 d . . . . .
H33A H 0.580179 0.962341 0.651859 0.048 Uiso 1 1 calc R U . . .
H33B H 0.615029 0.902338 0.619924 0.048 Uiso 1 1 calc R U . . .
C34 C 0.4865(2) 0.89756(15) 0.67682(19) 0.0393(7) Uani 1 1 d . . . . .
H34A H 0.468574 0.861131 0.653148 0.047 Uiso 1 1 calc R U . . .
H34B H 0.514800 0.889508 0.727441 0.047 Uiso 1 1 calc R U . . .
C035 C 0.1101(3) 0.1961(2) 0.9695(3) 0.0636(11) Uani 1 1 d . . . . .
H03A H 0.092031 0.165108 1.004567 0.076 Uiso 1 1 calc R U . . .
H03B H 0.096616 0.232299 0.995657 0.076 Uiso 1 1 calc R U . . .
C35 C 0.5845(3) 0.96790(18) 0.4980(2) 0.0533(9) Uani 1 1 d . . . . .
H35A H 0.638963 0.942940 0.490019 0.080 Uiso 1 1 calc R U . . .
H35B H 0.606050 1.003567 0.520473 0.080 Uiso 1 1 calc R U . . .
H35C H 0.553531 0.975415 0.448920 0.080 Uiso 1 1 calc R U . . .
C37 C 0.4539(4) 0.72194(19) 0.6018(3) 0.0621(11) Uani 1 1 d . . . . .
H37A H 0.432720 0.696347 0.561257 0.093 Uiso 1 1 calc R U . . .
H37B H 0.520578 0.731763 0.593664 0.093 Uiso 1 1 calc R U . . .
H37C H 0.415289 0.756351 0.600900 0.093 Uiso 1 1 calc R U . . .
C36 C 0.5258(3) 0.8603(2) 0.9558(3) 0.0649(12) Uani 1 1 d . . . . .
H36A H 0.594146 0.856276 0.947651 0.097 Uiso 1 1 calc R U . . .
H36B H 0.510111 0.849651 1.008432 0.097 Uiso 1 1 calc R U . . .
H36C H 0.507158 0.899650 0.946957 0.097 Uiso 1 1 calc R U . . .
C38 C 0.3157(3) 0.59935(16) 0.6136(2) 0.0500(9) Uani 1 1 d . . . . .
H38A H 0.273700 0.584235 0.573908 0.075 Uiso 1 1 calc R U . . .
H38B H 0.316640 0.573509 0.657305 0.075 Uiso 1 1 calc R U . . .
H38C H 0.379947 0.603274 0.592988 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1439(3) 0.75842(15) 0.6347(2) 0.0480(8) Uani 1 1 d . . . . .
H39A H 0.125800 0.748938 0.582188 0.072 Uiso 1 1 calc R U . . .
H39B H 0.211571 0.767683 0.636406 0.072 Uiso 1 1 calc R U . . .
H39C H 0.106885 0.790983 0.652141 0.072 Uiso 1 1 calc R U . . .
C03E C 0.2776(4) 0.1972(2) 1.0217(3) 0.0757(14) Uani 1 1 d . . . . .
H03C H 0.266800 0.164170 1.055276 0.091 Uiso 1 1 calc R U . . .
H03D H 0.259725 0.231553 1.050621 0.091 Uiso 1 1 calc R U . . .
C03H C 0.3826(4) 0.2003(2) 1.0007(3) 0.0794(14) Uani 1 1 d . . . . .
H03E H 0.398034 0.169928 0.964849 0.119 Uiso 1 1 calc R U . . .
H03F H 0.421099 0.196188 1.047039 0.119 Uiso 1 1 calc R U . . .
H03G H 0.396123 0.236904 0.976882 0.119 Uiso 1 1 calc R U . . .
C40 C -0.0558(4) 0.65358(19) 0.5859(3) 0.0673(13) Uani 1 1 d . . . . .
C41 C -0.0941(6) 0.6663(3) 0.5073(3) 0.111(3) Uani 1 1 d . . . . .
H41A H -0.091622 0.632035 0.475883 0.167 Uiso 1 1 calc R U . . .
H41B H -0.055724 0.695896 0.483399 0.167 Uiso 1 1 calc R U . . .
H41C H -0.159969 0.679132 0.511455 0.167 Uiso 1 1 calc R U . . .
C42 C -0.0008(3) 0.73841(17) 0.82645(19) 0.0456(8) Uani 1 1 d . . . . .
H42A H -0.001104 0.699245 0.844530 0.068 Uiso 1 1 calc R U . . .
H42B H -0.042194 0.761318 0.858990 0.068 Uiso 1 1 calc R U . . .
H42C H 0.063984 0.753333 0.828647 0.068 Uiso 1 1 calc R U . . .
C43 C -0.2499(4) 0.6531(2) 0.7582(4) 0.0863(17) Uani 1 1 d . . . . .
H43A H -0.257668 0.652484 0.702542 0.129 Uiso 1 1 calc R U . . .
H43B H -0.300325 0.676006 0.781079 0.129 Uiso 1 1 calc R U . . .
H43C H -0.253417 0.614518 0.778120 0.129 Uiso 1 1 calc R U . . .
C44 C 0.0262(2) 0.27928(14) 0.69968(18) 0.0353(7) Uani 1 1 d . . . . .
C45 C 0.1293(2) 0.27497(14) 0.72704(18) 0.0340(6) Uani 1 1 d . . . . .
C46 C 0.1883(2) 0.28966(14) 0.66738(17) 0.0329(6) Uani 1 1 d . . . . .
C47 C 0.1300(2) 0.30267(13) 0.60456(17) 0.0331(6) Uani 1 1 d . . . . .
C48 C 0.1614(2) 0.31614(14) 0.53228(17) 0.0346(6) Uani 1 1 d . . . . .
C49 C 0.2604(2) 0.31717(14) 0.52044(17) 0.0344(6) Uani 1 1 d . . . . .
C50 C 0.3259(2) 0.30717(13) 0.58504(17) 0.0302(6) Uani 1 1 d . . . . .
C51 C 0.2906(2) 0.29258(13) 0.65830(17) 0.0315(6) Uani 1 1 d . . . . .
C52 C 0.3558(2) 0.28151(14) 0.71723(17) 0.0355(7) Uani 1 1 d . . . . .
C53 C 0.4541(2) 0.28515(15) 0.70384(17) 0.0361(7) Uani 1 1 d . . . . .
C54 C 0.4875(2) 0.30308(14) 0.63078(18) 0.0331(6) Uani 1 1 d . . . . .
C55 C 0.4248(2) 0.31214(13) 0.57134(17) 0.0310(6) Uani 1 1 d . . . . .
C56 C 0.6325(2) 0.35211(14) 0.58808(17) 0.0325(6) Uani 1 1 d . . . . .
C57 C 0.7391(2) 0.34904(15) 0.59822(19) 0.0372(7) Uani 1 1 d . . . . .
C58 C 0.7777(2) 0.37826(15) 0.6559(2) 0.0398(7) Uani 1 1 d . . . . .
H58 H 0.844375 0.376054 0.663114 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7233(2) 0.41303(15) 0.7080(2) 0.0399(7) Uani 1 1 d . . . . .
H59 H 0.657855 0.418314 0.697163 0.048 Uiso 1 1 calc R U . . .
C60 C 0.7581(2) 0.43787(15) 0.7693(2) 0.0427(8) Uani 1 1 d . . . . .
H60 H 0.824581 0.434903 0.776828 0.051 Uiso 1 1 calc R U . . .
C61 C 0.7030(2) 0.47066(15) 0.8290(2) 0.0425(8) Uani 1 1 d . . . . .
H61 H 0.739425 0.505755 0.841196 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6047(2) 0.48809(14) 0.80091(19) 0.0365(7) Uani 1 1 d . . . . .
H62 H 0.572300 0.453663 0.780580 0.044 Uiso 1 1 calc R U . . .
C63 C 0.5408(2) 0.51394(14) 0.8634(2) 0.0385(7) Uani 1 1 d . . . . .
H63 H 0.538347 0.486225 0.906512 0.046 Uiso 1 1 calc R U . . .
C64 C 0.4395(2) 0.52272(13) 0.83603(19) 0.0371(7) Uani 1 1 d . . . . .
H64 H 0.403146 0.541822 0.877719 0.044 Uiso 1 1 calc R U . . .
C65 C 0.3850(2) 0.46890(13) 0.81233(19) 0.0359(7) Uani 1 1 d . . . . .
H65 H 0.407783 0.457918 0.760292 0.043 Uiso 1 1 calc R U . . .
C66 C 0.2786(2) 0.48334(14) 0.80550(17) 0.0337(6) Uani 1 1 d . . . . .
H66 H 0.271322 0.521783 0.782599 0.040 Uiso 1 1 calc R U . . .
C67 C 0.2207(2) 0.44055(14) 0.75872(19) 0.0361(7) Uani 1 1 d . . . . .
H67 H 0.236055 0.402080 0.778778 0.043 Uiso 1 1 calc R U . . .
C68 C 0.1143(2) 0.44953(14) 0.7687(2) 0.0386(7) Uani 1 1 d . . . . .
H68 H 0.099389 0.449715 0.824593 0.046 Uiso 1 1 calc R U . . .
C69 C 0.0590(2) 0.40290(14) 0.73148(19) 0.0386(7) Uani 1 1 d . . . . .
H69 H 0.055902 0.401015 0.677305 0.046 Uiso 1 1 calc R U . . .
C70 C 0.0145(2) 0.36420(14) 0.77305(18) 0.0336(6) Uani 1 1 d . . . . .
H70 H 0.011923 0.369895 0.826754 0.040 Uiso 1 1 calc R U . . .
C71 C -0.0250(3) 0.22347(16) 0.6982(2) 0.0457(8) Uani 1 1 d . . . . .
H71A H -0.088654 0.228762 0.677057 0.069 Uiso 1 1 calc R U . . .
H71B H -0.029852 0.208615 0.750362 0.069 Uiso 1 1 calc R U . . .
H71C H 0.010349 0.196725 0.666369 0.069 Uiso 1 1 calc R U . . .
C72 C 0.0951(2) 0.32680(16) 0.46619(19) 0.0430(8) Uani 1 1 d . . . . .
H72A H 0.111007 0.362933 0.442110 0.064 Uiso 1 1 calc R U . . .
H72B H 0.029616 0.328058 0.484902 0.064 Uiso 1 1 calc R U . . .
H72C H 0.101478 0.296337 0.428645 0.064 Uiso 1 1 calc R U . . .
C73 C 0.6157(2) 0.22878(17) 0.8925(2) 0.0442(8) Uani 1 1 d . . . . .
H73A H 0.557224 0.206545 0.884003 0.053 Uiso 1 1 calc R U . . .
H73B H 0.598235 0.264133 0.919198 0.053 Uiso 1 1 calc R U . . .
C74 C 0.6845(2) 0.19521(16) 0.9410(2) 0.0438(8) Uani 1 1 d . . . . .
H74A H 0.655509 0.187098 0.991337 0.053 Uiso 1 1 calc R U . . .
H74B H 0.698572 0.158760 0.915723 0.053 Uiso 1 1 calc R U . . .
C75 C 0.5154(2) 0.26729(16) 0.76678(19) 0.0407(7) Uani 1 1 d . . . . .
H75 H 0.486798 0.256092 0.813546 0.049 Uiso 1 1 calc R U . . .
C76 C 0.7491(2) 0.27300(15) 0.82734(19) 0.0368(7) Uani 1 1 d . . . . .
H76A H 0.736625 0.310064 0.851480 0.044 Uiso 1 1 calc R U . . .
H76B H 0.777092 0.279878 0.776291 0.044 Uiso 1 1 calc R U . . .
C77 C 0.8183(2) 0.24016(15) 0.87568(18) 0.0359(7) Uani 1 1 d . . . . .
H77A H 0.834985 0.204383 0.849695 0.043 Uiso 1 1 calc R U . . .
H77B H 0.877096 0.262375 0.882715 0.043 Uiso 1 1 calc R U . . .
C78 C 0.8420(3) 0.19720(17) 1.0031(2) 0.0461(8) Uani 1 1 d . . . . .
H78A H 0.856150 0.159987 0.981389 0.069 Uiso 1 1 calc R U . . .
H78B H 0.813449 0.192580 1.053730 0.069 Uiso 1 1 calc R U . . .
H78C H 0.900797 0.219007 1.007617 0.069 Uiso 1 1 calc R U . . .
C79 C 0.7929(3) 0.3137(2) 0.5421(2) 0.0560(10) Uani 1 1 d . . . . .
H79A H 0.784831 0.329275 0.490612 0.084 Uiso 1 1 calc R U . . .
H79B H 0.768658 0.274891 0.543304 0.084 Uiso 1 1 calc R U . . .
H79C H 0.860293 0.313686 0.555560 0.084 Uiso 1 1 calc R U . . .
C80 C 0.6972(4) 0.4351(2) 0.9011(2) 0.0660(12) Uani 1 1 d . . . . .
H80A H 0.654750 0.403018 0.892426 0.099 Uiso 1 1 calc R U . . .
H80B H 0.672553 0.458236 0.943151 0.099 Uiso 1 1 calc R U . . .
H80C H 0.760537 0.421238 0.914412 0.099 Uiso 1 1 calc R U . . .
C81 C 0.5798(3) 0.56935(17) 0.8960(2) 0.0502(9) Uani 1 1 d . . . . .
H81A H 0.644371 0.563258 0.914977 0.075 Uiso 1 1 calc R U . . .
H81B H 0.539250 0.582085 0.938073 0.075 Uiso 1 1 calc R U . . .
H81C H 0.580742 0.598131 0.855771 0.075 Uiso 1 1 calc R U . . .
C82 C 0.4005(3) 0.41825(15) 0.8650(2) 0.0478(8) Uani 1 1 d . . . . .
H82A H 0.355704 0.388200 0.851547 0.072 Uiso 1 1 calc R U . . .
H82B H 0.390110 0.429724 0.918153 0.072 Uiso 1 1 calc R U . . .
H82C H 0.465475 0.404334 0.859060 0.072 Uiso 1 1 calc R U . . .
C83 C 0.2522(3) 0.44238(17) 0.6748(2) 0.0480(8) Uani 1 1 d . . . . .
H83A H 0.212493 0.416768 0.644571 0.072 Uiso 1 1 calc R U . . .
H83B H 0.318610 0.430597 0.670946 0.072 Uiso 1 1 calc R U . . .
H83C H 0.245513 0.480941 0.655164 0.072 Uiso 1 1 calc R U . . .
C84 C 0.2247(3) 0.53242(15) 0.9193(2) 0.0429(8) Uani 1 1 d . . . . .
C85 C 0.2046(5) 0.5228(2) 1.0029(3) 0.0809(16) Uani 1 1 d . . . . .
H85A H 0.172498 0.555931 1.024188 0.121 Uiso 1 1 calc R U . . .
H85B H 0.264387 0.516552 1.030210 0.121 Uiso 1 1 calc R U . . .
H85C H 0.163863 0.489520 1.008797 0.121 Uiso 1 1 calc R U . . .
C86 C -0.0030(3) 0.5213(2) 0.7604(4) 0.0846(18) Uani 1 1 d . . . . .
H86A H -0.015036 0.559592 0.741403 0.127 Uiso 1 1 calc R U . . .
H86B H -0.007190 0.521123 0.816325 0.127 Uiso 1 1 calc R U . . .
H86C H -0.050248 0.495376 0.739221 0.127 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 109.9(3) . . ?
O1 C1 C29 107.2(3) . . ?
O2 C1 C29 109.2(3) . . ?
O1 C1 C2 112.7(3) . . ?
O2 C1 C2 104.9(2) . . ?
C29 C1 C2 112.8(3) . . ?
C13 N1 N2 121.4(3) . . ?
C28 O1 C1 118.0(2) . . ?
O3 C2 C3 131.5(3) . . ?
O3 C2 C1 121.5(3) . . ?
C3 C2 C1 107.0(3) . . ?
N1 N2 C31 118.9(3) . . ?
N1 N2 C34 109.2(3) . . ?
C31 N2 C34 111.2(3) . . ?
C4 O2 C1 107.7(2) . . ?
C2 C3 C4 107.2(3) . . ?
C2 C3 C8 133.3(3) . . ?
C4 C3 C8 119.5(3) . . ?
C35 N3 C32 111.4(3) . . ?
C35 N3 C33 112.2(3) . . ?
C32 N3 C33 108.9(3) . . ?
C35 N3 H3 108.1 . . ?
C32 N3 H3 108.1 . . ?
C33 N3 H3 108.1 . . ?
C12 O6 H6 109.5 . . ?
C75 N6 N7 120.5(3) . . ?
O5 C6 C5 119.4(3) . . ?
O5 C6 C7 119.5(3) . . ?
C5 C6 C7 121.0(3) . . ?
C56 N5 C54 125.9(3) . . ?
C56 N5 H5A 117.0 . . ?
C54 N5 H5A 117.0 . . ?
C4 C5 C6 115.8(3) . . ?
C4 C5 C30 123.3(3) . . ?
C6 C5 C30 120.9(3) . . ?
C9 O4 H4 109.5 . . ?
C5 C4 O2 120.5(3) . . ?
C5 C4 C3 126.2(3) . . ?
O2 C4 C3 113.2(3) . . ?
C14 N4 C11 125.7(3) . . ?
C14 N4 H4A 117.2 . . ?
C11 N4 H4A 117.2 . . ?
N6 N7 C76 110.0(3) . . ?
N6 N7 C73 119.4(3) . . ?
C76 N7 C73 112.7(3) . . ?
C12 C7 C8 120.0(3) . . ?
C12 C7 C6 119.5(3) . . ?
C8 C7 C6 120.5(3) . . ?
C20 O8 H8 109.5 . . ?
C78 N8 C74 111.7(3) . . ?
C78 N8 C77 111.5(3) . . ?
C74 N8 C77 109.5(3) . . ?
C78 N8 H1 105(3) . . ?
C74 N8 H1 104(3) . . ?
C77 N8 H1 115(3) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C3 125.1(3) . . ?
C7 C8 C3 116.8(3) . . ?
C22 O9 H9 109.5 . . ?
O4 C9 C10 116.6(3) . . ?
O4 C9 C8 121.6(3) . . ?
C10 C9 C8 121.8(3) . . ?
C40 O10 C24 120.2(3) . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C13 116.6(3) . . ?
C11 C10 C13 124.7(3) . . ?
C12 C11 N4 122.2(3) . . ?
C12 C11 C10 120.5(3) . . ?
N4 C11 C10 117.2(3) . . ?
C43 O12 C26 113.1(4) . . ?
O6 C12 C11 120.1(3) . . ?
O6 C12 C7 119.2(3) . . ?
C11 C12 C7 120.8(3) . . ?
C70 O13 C44 118.0(2) . . ?
N1 C13 C10 124.0(3) . . ?
N1 C13 H13 118.0 . . ?
C10 C13 H13 118.0 . . ?
O7 C14 N4 124.9(3) . . ?
O7 C14 C15 122.3(3) . . ?
N4 C14 C15 112.8(3) . . ?
C47 O14 C44 108.5(2) . . ?
C16 C15 C36 125.6(3) . . ?
C16 C15 C14 117.6(3) . . ?
C36 C15 C14 116.8(3) . . ?
C52 O16 H16A 109.5 . . ?
C15 C16 C17 124.5(3) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C18 C17 C16 125.6(3) . . ?
C18 C17 H17 117.2 . . ?
C16 C17 H17 117.2 . . ?
C17 C18 C19 126.6(3) . . ?
C17 C18 H18 116.7 . . ?
C19 C18 H18 116.7 . . ?
C55 O18 H18A 109.5 . . ?
C18 C19 C20 112.1(3) . . ?
C18 C19 C37 107.5(3) . . ?
C20 C19 C37 112.5(3) . . ?
C18 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C37 C19 H19 108.2 . . ?
C20 C21 C38 113.9(3) . . ?
C20 C21 C22 111.7(3) . . ?
C38 C21 C22 109.3(3) . . ?
C20 C21 H21 107.2 . . ?
C38 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C64 O21 H21A 109.5 . . ?
O8 C20 C21 111.8(3) . . ?
O8 C20 C19 108.5(3) . . ?
C21 C20 C19 113.1(3) . . ?
O8 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C19 C20 H20 107.7 . . ?
C62 O20 H20A 109.5 . . ?
C84 O22 C66 120.4(2) . . ?
O9 C22 C23 105.3(3) . . ?
O9 C22 C21 110.3(3) . . ?
C23 C22 C21 115.2(3) . . ?
O9 C22 H22 108.6 . . ?
C23 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
O10 C24 C25 107.3(2) . . ?
O10 C24 C23 105.9(2) . . ?
C25 C24 C23 116.0(3) . . ?
O10 C24 H24 109.2 . . ?
C25 C24 H24 109.2 . . ?
C23 C24 H24 109.2 . . ?
C68 O24 C86 111.8(3) . . ?
C24 C23 C22 108.6(3) . . ?
C24 C23 C39 111.2(3) . . ?
C22 C23 C39 115.4(3) . . ?
C24 C23 H23 107.1 . . ?
C22 C23 H23 107.1 . . ?
C39 C23 H23 107.1 . . ?
C24 C25 C26 111.5(3) . . ?
C24 C25 C42 109.3(3) . . ?
C26 C25 C42 110.9(3) . . ?
C24 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C42 C25 H25 108.3 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C035 O27 H27A 109.5 . . ?
O12 C26 C27 112.7(3) . . ?
O12 C26 C25 106.5(3) . . ?
C27 C26 C25 112.4(3) . . ?
O12 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C25 C26 H26 108.4 . . ?
C27 C28 O1 125.3(3) . . ?
C27 C28 H28 117.3 . . ?
O1 C28 H28 117.3 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C03E C02U C035 114.3(4) . . ?
C03E C02U H02A 108.7 . . ?
C035 C02U H02A 108.7 . . ?
C03E C02U H02B 108.7 . . ?
C035 C02U H02B 108.7 . . ?
H02A C02U H02B 107.6 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C32 C31 110.8(3) . . ?
N3 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N3 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N2 C31 C32 109.7(3) . . ?
N2 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N2 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
N3 C33 C34 109.5(3) . . ?
N3 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
N3 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N2 C34 C33 111.0(3) . . ?
N2 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
N2 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O27 C035 C02U 112.5(3) . . ?
O27 C035 H03A 109.1 . . ?
C02U C035 H03A 109.1 . . ?
O27 C035 H03B 109.1 . . ?
C02U C035 H03B 109.1 . . ?
H03A C035 H03B 107.8 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C36 H36A 109.5 . . ?
C15 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C15 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C38 H38A 109.5 . . ?
C21 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C21 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C39 H39A 109.5 . . ?
C23 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C23 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C02U C03E C03H 111.9(4) . . ?
C02U C03E H03C 109.2 . . ?
C03H C03E H03C 109.2 . . ?
C02U C03E H03D 109.2 . . ?
C03H C03E H03D 109.2 . . ?
H03C C03E H03D 107.9 . . ?
C03E C03H H03E 109.5 . . ?
C03E C03H H03F 109.5 . . ?
H03E C03H H03F 109.5 . . ?
C03E C03H H03G 109.5 . . ?
H03E C03H H03G 109.5 . . ?
H03F C03H H03G 109.5 . . ?
O11 C40 O10 124.5(4) . . ?
O11 C40 C41 124.7(4) . . ?
O10 C40 C41 110.7(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C42 H42A 109.5 . . ?
C25 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C25 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O12 C43 H43A 109.5 . . ?
O12 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O12 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C44 O14 111.5(3) . . ?
O13 C44 C71 106.8(3) . . ?
O14 C44 C71 108.6(3) . . ?
O13 C44 C45 113.2(3) . . ?
O14 C44 C45 103.1(2) . . ?
C71 C44 C45 113.6(3) . . ?
O15 C45 C46 132.1(3) . . ?
O15 C45 C44 119.3(3) . . ?
C46 C45 C44 108.6(3) . . ?
C45 C46 C47 107.1(3) . . ?
C45 C46 C51 133.9(3) . . ?
C47 C46 C51 119.0(3) . . ?
O14 C47 C48 122.1(3) . . ?
O14 C47 C46 112.5(3) . . ?
C48 C47 C46 125.4(3) . . ?
C47 C48 C49 117.2(3) . . ?
C47 C48 C72 122.9(3) . . ?
C49 C48 C72 119.9(3) . . ?
O17 C49 C48 120.6(3) . . ?
O17 C49 C50 119.2(3) . . ?
C48 C49 C50 120.2(3) . . ?
C51 C50 C55 121.2(3) . . ?
C51 C50 C49 120.7(3) . . ?
C55 C50 C49 118.1(3) . . ?
C52 C51 C50 118.6(3) . . ?
C52 C51 C46 124.1(3) . . ?
C50 C51 C46 117.3(3) . . ?
O16 C52 C51 122.3(3) . . ?
O16 C52 C53 117.0(3) . . ?
C51 C52 C53 120.7(3) . . ?
C52 C53 C54 119.5(3) . . ?
C52 C53 C75 116.0(3) . . ?
C54 C53 C75 124.5(3) . . ?
C55 C54 N5 121.2(3) . . ?
C55 C54 C53 120.6(3) . . ?
N5 C54 C53 118.1(3) . . ?
O18 C55 C54 120.0(3) . . ?
O18 C55 C50 120.7(3) . . ?
C54 C55 C50 119.3(3) . . ?
O19 C56 N5 125.7(3) . . ?
O19 C56 C57 121.5(3) . . ?
N5 C56 C57 112.8(3) . . ?
C58 C57 C79 125.3(3) . . ?
C58 C57 C56 117.8(3) . . ?
C79 C57 C56 116.9(3) . . ?
C57 C58 C59 123.5(3) . . ?
C57 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C60 C59 C58 124.6(3) . . ?
C60 C59 H59 117.7 . . ?
C58 C59 H59 117.7 . . ?
C59 C60 C61 126.8(3) . . ?
C59 C60 H60 116.6 . . ?
C61 C60 H60 116.6 . . ?
C60 C61 C80 108.5(3) . . ?
C60 C61 C62 112.5(3) . . ?
C80 C61 C62 111.6(3) . . ?
C60 C61 H61 108.1 . . ?
C80 C61 H61 108.1 . . ?
C62 C61 H61 108.1 . . ?
O20 C62 C61 108.0(3) . . ?
O20 C62 C63 110.5(3) . . ?
C61 C62 C63 114.1(3) . . ?
O20 C62 H62 108.0 . . ?
C61 C62 H62 108.0 . . ?
C63 C62 H62 108.0 . . ?
C64 C63 C81 109.7(3) . . ?
C64 C63 C62 112.3(3) . . ?
C81 C63 C62 113.2(3) . . ?
C64 C63 H63 107.1 . . ?
C81 C63 H63 107.1 . . ?
C62 C63 H63 107.1 . . ?
O21 C64 C63 109.1(3) . . ?
O21 C64 C65 106.6(3) . . ?
C63 C64 C65 116.0(3) . . ?
O21 C64 H64 108.3 . . ?
C63 C64 H64 108.3 . . ?
C65 C64 H64 108.3 . . ?
C82 C65 C66 111.0(3) . . ?
C82 C65 C64 114.5(3) . . ?
C66 C65 C64 108.8(3) . . ?
C82 C65 H65 107.4 . . ?
C66 C65 H65 107.4 . . ?
C64 C65 H65 107.4 . . ?
O22 C66 C67 107.8(2) . . ?
O22 C66 C65 106.4(2) . . ?
C67 C66 C65 114.3(3) . . ?
O22 C66 H66 109.4 . . ?
C67 C66 H66 109.4 . . ?
C65 C66 H66 109.4 . . ?
C68 C67 C83 112.9(3) . . ?
C68 C67 C66 111.7(3) . . ?
C83 C67 C66 109.7(3) . . ?
C68 C67 H67 107.4 . . ?
C83 C67 H67 107.4 . . ?
C66 C67 H67 107.4 . . ?
O24 C68 C69 111.6(3) . . ?
O24 C68 C67 108.3(3) . . ?
C69 C68 C67 111.0(3) . . ?
O24 C68 H68 108.6 . . ?
C69 C68 H68 108.6 . . ?
C67 C68 H68 108.6 . . ?
C70 C69 C68 121.0(3) . . ?
C70 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C69 C70 O13 125.0(3) . . ?
C69 C70 H70 117.5 . . ?
O13 C70 H70 117.5 . . ?
C44 C71 H71A 109.5 . . ?
C44 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C44 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C48 C72 H72A 109.5 . . ?
C48 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C48 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 109.4(3) . . ?
N7 C73 H73A 109.8 . . ?
C74 C73 H73A 109.8 . . ?
N7 C73 H73B 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.2 . . ?
N8 C74 C73 110.3(3) . . ?
N8 C74 H74A 109.6 . . ?
C73 C74 H74A 109.6 . . ?
N8 C74 H74B 109.6 . . ?
C73 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
N6 C75 C53 122.8(3) . . ?
N6 C75 H75 118.6 . . ?
C53 C75 H75 118.6 . . ?
N7 C76 C77 110.8(3) . . ?
N7 C76 H76A 109.5 . . ?
C77 C76 H76A 109.5 . . ?
N7 C76 H76B 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
N8 C77 C76 109.6(3) . . ?
N8 C77 H77A 109.7 . . ?
C76 C77 H77A 109.7 . . ?
N8 C77 H77B 109.7 . . ?
C76 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
N8 C78 H78A 109.5 . . ?
N8 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N8 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C57 C79 H79A 109.5 . . ?
C57 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C57 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C61 C80 H80A 109.5 . . ?
C61 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C61 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C63 C81 H81A 109.5 . . ?
C63 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C63 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C65 C82 H82A 109.5 . . ?
C65 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C65 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 H83A 109.5 . . ?
C67 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C67 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O23 C84 O22 124.4(3) . . ?
O23 C84 C85 124.5(4) . . ?
O22 C84 C85 111.1(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O24 C86 H86A 109.5 . . ?
O24 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O24 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
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
C1 O1 1.417(4) . ?
C1 O2 1.447(4) . ?
C1 C29 1.497(5) . ?
C1 C2 1.539(5) . ?
N1 C13 1.291(4) . ?
N1 N2 1.385(4) . ?
O1 C28 1.400(4) . ?
C2 O3 1.248(4) . ?
C2 C3 1.404(4) . ?
N2 C31 1.457(4) . ?
N2 C34 1.471(4) . ?
O2 C4 1.370(4) . ?
C3 C4 1.411(5) . ?
C3 C8 1.436(4) . ?
N3 C35 1.489(4) . ?
N3 C32 1.499(4) . ?
N3 C33 1.499(4) . ?
N3 H3 1.0000 . ?
O6 C12 1.363(4) . ?
O6 H6 0.8400 . ?
N6 C75 1.284(4) . ?
N6 N7 1.381(4) . ?
C6 O5 1.282(4) . ?
C6 C5 1.420(4) . ?
C6 C7 1.472(4) . ?
N5 C56 1.351(4) . ?
N5 C54 1.420(4) . ?
N5 H5A 0.8800 . ?
C5 C4 1.363(4) . ?
C5 C30 1.509(4) . ?
O4 C9 1.361(4) . ?
O4 H4 0.8400 . ?
N4 C14 1.356(5) . ?
N4 C11 1.417(4) . ?
N4 H4A 0.8800 . ?
N7 C76 1.461(4) . ?
N7 C73 1.466(4) . ?
C7 C12 1.411(4) . ?
C7 C8 1.423(4) . ?
O7 C14 1.215(4) . ?
O8 C20 1.431(4) . ?
O8 H8 0.8400 . ?
N8 C78 1.490(4) . ?
N8 C74 1.498(4) . ?
N8 C77 1.501(4) . ?
N8 H1 0.95(5) . ?
C8 C9 1.420(5) . ?
O9 C22 1.429(4) . ?
O9 H9 0.8400 . ?
C9 C10 1.396(5) . ?
O10 C40 1.312(5) . ?
O10 C24 1.471(4) . ?
C10 C11 1.425(5) . ?
C10 C13 1.457(5) . ?
C11 C12 1.382(5) . ?
O11 C40 1.186(6) . ?
O12 C43 1.416(6) . ?
O12 C26 1.437(4) . ?
O13 C70 1.392(4) . ?
O13 C44 1.399(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.526(4) . ?
O14 C47 1.367(4) . ?
O14 C44 1.447(4) . ?
C15 C16 1.309(5) . ?
C15 C36 1.488(6) . ?
O15 C45 1.273(4) . ?
O16 C52 1.351(4) . ?
O16 H16A 0.8400 . ?
C16 C17 1.470(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.324(5) . ?
C17 H17 0.9500 . ?
O17 C49 1.281(4) . ?
C18 C19 1.500(6) . ?
C18 H18 0.9500 . ?
O18 C55 1.352(4) . ?
O18 H18A 0.8400 . ?
O19 C56 1.214(4) . ?
C19 C20 1.532(5) . ?
C19 C37 1.537(5) . ?
C19 H19 1.0000 . ?
C21 C20 1.529(5) . ?
C21 C38 1.536(5) . ?
C21 C22 1.576(5) . ?
C21 H21 1.0000 . ?
O21 C64 1.434(4) . ?
O21 H21A 0.8400 . ?
C20 H20 1.0000 . ?
O20 C62 1.425(4) . ?
O20 H20A 0.8400 . ?
O22 C84 1.337(4) . ?
O22 C66 1.459(4) . ?
C22 C23 1.534(4) . ?
C22 H22 1.0000 . ?
C24 C25 1.528(4) . ?
C24 C23 1.532(5) . ?
C24 H24 1.0000 . ?
O24 C68 1.435(4) . ?
O24 C86 1.436(6) . ?
C23 C39 1.535(4) . ?
C23 H23 1.0000 . ?
O23 C84 1.202(5) . ?
C25 C26 1.532(4) . ?
C25 C42 1.539(4) . ?
C25 H25 1.0000 . ?
C27 C28 1.316(5) . ?
C27 C26 1.494(5) . ?
C27 H27 0.9500 . ?
O27 C035 1.431(6) . ?
O27 H27A 0.8400 . ?
C26 H26 1.0000 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C02U C03E 1.488(6) . ?
C02U C035 1.527(6) . ?
C02U H02A 0.9900 . ?
C02U H02B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C31 1.520(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 C34 1.515(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C035 H03A 0.9900 . ?
C035 H03B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C03E C03H 1.529(8) . ?
C03E H03C 0.9900 . ?
C03E H03D 0.9900 . ?
C03H H03E 0.9800 . ?
C03H H03F 0.9800 . ?
C03H H03G 0.9800 . ?
C40 C41 1.508(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C71 1.506(5) . ?
C44 C45 1.534(4) . ?
C45 C46 1.380(5) . ?
C46 C47 1.407(4) . ?
C46 C51 1.454(4) . ?
C47 C48 1.378(4) . ?
C48 C49 1.411(4) . ?
C48 C72 1.509(4) . ?
C49 C50 1.479(4) . ?
C50 C51 1.418(4) . ?
C50 C55 1.420(4) . ?
C51 C52 1.407(4) . ?
C52 C53 1.408(5) . ?
C53 C54 1.427(4) . ?
C53 C75 1.463(4) . ?
C54 C55 1.382(4) . ?
C56 C57 1.516(4) . ?
C57 C58 1.340(5) . ?
C57 C79 1.497(5) . ?
C58 C59 1.448(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.318(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.516(5) . ?
C60 H60 0.9500 . ?
C61 C80 1.520(6) . ?
C61 C62 1.528(4) . ?
C61 H61 1.0000 . ?
C62 C63 1.544(5) . ?
C62 H62 1.0000 . ?
C63 C64 1.522(5) . ?
C63 C81 1.533(5) . ?
C63 H63 1.0000 . ?
C64 C65 1.545(4) . ?
C64 H64 1.0000 . ?
C65 C82 1.528(5) . ?
C65 C66 1.544(4) . ?
C65 H65 1.0000 . ?
C66 C67 1.537(4) . ?
C66 H66 1.0000 . ?
C67 C68 1.527(5) . ?
C67 C83 1.535(5) . ?
C67 H67 1.0000 . ?
C68 C69 1.500(5) . ?
C68 H68 1.0000 . ?
C69 C70 1.328(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.515(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75 0.9500 . ?
C76 C77 1.507(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.509(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 C28 -79.9(3) . . . . ?
C29 C1 O1 C28 161.5(3) . . . . ?
C2 C1 O1 C28 36.7(4) . . . . ?
O1 C1 C2 O3 58.6(4) . . . . ?
O2 C1 C2 O3 178.2(3) . . . . ?
C29 C1 C2 O3 -63.0(4) . . . . ?
O1 C1 C2 C3 -121.5(3) . . . . ?
O2 C1 C2 C3 -1.9(4) . . . . ?
C29 C1 C2 C3 116.9(3) . . . . ?
C13 N1 N2 C31 -12.8(5) . . . . ?
C13 N1 N2 C34 -141.9(3) . . . . ?
O1 C1 O2 C4 123.6(3) . . . . ?
C29 C1 O2 C4 -119.0(3) . . . . ?
C2 C1 O2 C4 2.2(3) . . . . ?
O3 C2 C3 C4 -179.2(4) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
O3 C2 C3 C8 -1.4(7) . . . . ?
C1 C2 C3 C8 178.7(3) . . . . ?
O5 C6 C5 C4 179.7(3) . . . . ?
C7 C6 C5 C4 -0.2(4) . . . . ?
O5 C6 C5 C30 0.3(5) . . . . ?
C7 C6 C5 C30 -179.7(3) . . . . ?
C6 C5 C4 O2 177.9(3) . . . . ?
C30 C5 C4 O2 -2.7(5) . . . . ?
C6 C5 C4 C3 -2.6(5) . . . . ?
C30 C5 C4 C3 176.8(3) . . . . ?
C1 O2 C4 C5 177.7(3) . . . . ?
C1 O2 C4 C3 -1.8(4) . . . . ?
C2 C3 C4 C5 -179.0(3) . . . . ?
C8 C3 C4 C5 2.9(5) . . . . ?
C2 C3 C4 O2 0.6(4) . . . . ?
C8 C3 C4 O2 -177.6(3) . . . . ?
C75 N6 N7 C76 -145.3(3) . . . . ?
C75 N6 N7 C73 -12.7(5) . . . . ?
O5 C6 C7 C12 2.0(4) . . . . ?
C5 C6 C7 C12 -178.0(3) . . . . ?
O5 C6 C7 C8 -177.2(3) . . . . ?
C5 C6 C7 C8 2.8(4) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C6 C7 C8 C9 177.2(3) . . . . ?
C12 C7 C8 C3 178.3(3) . . . . ?
C6 C7 C8 C3 -2.5(4) . . . . ?
C2 C3 C8 C9 2.6(6) . . . . ?
C4 C3 C8 C9 -179.8(3) . . . . ?
C2 C3 C8 C7 -177.7(3) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C7 C8 C9 O4 -178.9(3) . . . . ?
C3 C8 C9 O4 0.9(5) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C3 C8 C9 C10 -179.8(3) . . . . ?
O4 C9 C10 C11 -178.4(3) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
O4 C9 C10 C13 3.5(5) . . . . ?
C8 C9 C10 C13 -175.9(3) . . . . ?
C14 N4 C11 C12 54.0(5) . . . . ?
C14 N4 C11 C10 -130.0(4) . . . . ?
C9 C10 C11 C12 -3.6(5) . . . . ?
C13 C10 C11 C12 174.4(3) . . . . ?
C9 C10 C11 N4 -179.6(3) . . . . ?
C13 C10 C11 N4 -1.7(5) . . . . ?
N4 C11 C12 O6 0.0(5) . . . . ?
C10 C11 C12 O6 -175.8(3) . . . . ?
N4 C11 C12 C7 178.0(3) . . . . ?
C10 C11 C12 C7 2.2(5) . . . . ?
C8 C7 C12 O6 178.7(3) . . . . ?
C6 C7 C12 O6 -0.5(4) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
N2 N1 C13 C10 -172.9(3) . . . . ?
C9 C10 C13 N1 175.9(3) . . . . ?
C11 C10 C13 N1 -2.1(6) . . . . ?
C11 N4 C14 O7 -9.3(5) . . . . ?
C11 N4 C14 C15 168.3(3) . . . . ?
O7 C14 C15 C16 71.8(5) . . . . ?
N4 C14 C15 C16 -105.9(4) . . . . ?
O7 C14 C15 C36 -106.9(4) . . . . ?
N4 C14 C15 C36 75.4(4) . . . . ?
C36 C15 C16 C17 178.9(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 173.4(4) . . . . ?
C16 C17 C18 C19 -174.4(4) . . . . ?
C17 C18 C19 C20 -8.7(5) . . . . ?
C17 C18 C19 C37 115.4(4) . . . . ?
C38 C21 C20 O8 -64.8(4) . . . . ?
C22 C21 C20 O8 59.7(3) . . . . ?
C38 C21 C20 C19 58.1(4) . . . . ?
C22 C21 C20 C19 -177.5(3) . . . . ?
C18 C19 C20 O8 -63.9(4) . . . . ?
C37 C19 C20 O8 174.8(3) . . . . ?
C18 C19 C20 C21 171.4(3) . . . . ?
C37 C19 C20 C21 50.2(4) . . . . ?
C20 C21 C22 O9 -63.3(3) . . . . ?
C38 C21 C22 O9 63.7(4) . . . . ?
C20 C21 C22 C23 55.7(4) . . . . ?
C38 C21 C22 C23 -177.3(3) . . . . ?
C40 O10 C24 C25 -123.4(4) . . . . ?
C40 O10 C24 C23 112.2(4) . . . . ?
O10 C24 C23 C22 -80.9(3) . . . . ?
C25 C24 C23 C22 160.3(3) . . . . ?
O10 C24 C23 C39 47.1(3) . . . . ?
C25 C24 C23 C39 -71.7(3) . . . . ?
O9 C22 C23 C24 -67.5(3) . . . . ?
C21 C22 C23 C24 170.8(3) . . . . ?
O9 C22 C23 C39 166.9(3) . . . . ?
C21 C22 C23 C39 45.2(4) . . . . ?
O10 C24 C25 C26 54.9(3) . . . . ?
C23 C24 C25 C26 173.0(3) . . . . ?
O10 C24 C25 C42 177.9(3) . . . . ?
C23 C24 C25 C42 -64.0(3) . . . . ?
C43 O12 C26 C27 74.6(4) . . . . ?
C43 O12 C26 C25 -161.7(4) . . . . ?
C28 C27 C26 O12 -133.2(3) . . . . ?
C28 C27 C26 C25 106.4(3) . . . . ?
C24 C25 C26 O12 65.7(3) . . . . ?
C42 C25 C26 O12 -56.4(3) . . . . ?
C24 C25 C26 C27 -170.4(3) . . . . ?
C42 C25 C26 C27 67.5(4) . . . . ?
C26 C27 C28 O1 -171.8(3) . . . . ?
C1 O1 C28 C27 52.7(4) . . . . ?
C35 N3 C32 C31 177.1(3) . . . . ?
C33 N3 C32 C31 -58.6(4) . . . . ?
N1 N2 C31 C32 174.1(3) . . . . ?
C34 N2 C31 C32 -57.8(4) . . . . ?
N3 C32 C31 N2 58.5(4) . . . . ?
C35 N3 C33 C34 -178.4(3) . . . . ?
C32 N3 C33 C34 57.7(4) . . . . ?
N1 N2 C34 C33 -168.3(3) . . . . ?
C31 N2 C34 C33 58.5(4) . . . . ?
N3 C33 C34 N2 -58.0(4) . . . . ?
C03E C02U C035 O27 178.6(4) . . . . ?
C035 C02U C03E C03H -173.1(4) . . . . ?
C24 O10 C40 O11 -3.2(8) . . . . ?
C24 O10 C40 C41 178.6(5) . . . . ?
C70 O13 C44 O14 -80.2(3) . . . . ?
C70 O13 C44 C71 161.4(3) . . . . ?
C70 O13 C44 C45 35.6(4) . . . . ?
C47 O14 C44 O13 125.5(3) . . . . ?
C47 O14 C44 C71 -117.1(3) . . . . ?
C47 O14 C44 C45 3.7(3) . . . . ?
O13 C44 C45 O15 58.0(4) . . . . ?
O14 C44 C45 O15 178.6(3) . . . . ?
C71 C44 C45 O15 -64.1(4) . . . . ?
O13 C44 C45 C46 -122.8(3) . . . . ?
O14 C44 C45 C46 -2.1(3) . . . . ?
C71 C44 C45 C46 115.2(3) . . . . ?
O15 C45 C46 C47 178.9(4) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
O15 C45 C46 C51 0.4(7) . . . . ?
C44 C45 C46 C51 -178.7(3) . . . . ?
C44 O14 C47 C48 174.5(3) . . . . ?
C44 O14 C47 C46 -4.2(4) . . . . ?
C45 C46 C47 O14 2.8(4) . . . . ?
C51 C46 C47 O14 -178.5(3) . . . . ?
C45 C46 C47 C48 -175.9(3) . . . . ?
C51 C46 C47 C48 2.8(5) . . . . ?
O14 C47 C48 C49 -178.8(3) . . . . ?
C46 C47 C48 C49 -0.3(5) . . . . ?
O14 C47 C48 C72 -1.8(5) . . . . ?
C46 C47 C48 C72 176.8(3) . . . . ?
C47 C48 C49 O17 176.4(3) . . . . ?
C72 C48 C49 O17 -0.8(5) . . . . ?
C47 C48 C49 C50 -3.3(5) . . . . ?
C72 C48 C49 C50 179.6(3) . . . . ?
O17 C49 C50 C51 -175.3(3) . . . . ?
C48 C49 C50 C51 4.4(5) . . . . ?
O17 C49 C50 C55 4.2(4) . . . . ?
C48 C49 C50 C55 -176.1(3) . . . . ?
C55 C50 C51 C52 -1.7(4) . . . . ?
C49 C50 C51 C52 177.8(3) . . . . ?
C55 C50 C51 C46 178.7(3) . . . . ?
C49 C50 C51 C46 -1.8(4) . . . . ?
C45 C46 C51 C52 -2.8(6) . . . . ?
C47 C46 C51 C52 178.9(3) . . . . ?
C45 C46 C51 C50 176.7(3) . . . . ?
C47 C46 C51 C50 -1.6(4) . . . . ?
C50 C51 C52 O16 -179.6(3) . . . . ?
C46 C51 C52 O16 -0.1(5) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C46 C51 C52 C53 179.9(3) . . . . ?
O16 C52 C53 C54 -176.8(3) . . . . ?
C51 C52 C53 C54 3.2(5) . . . . ?
O16 C52 C53 C75 5.9(5) . . . . ?
C51 C52 C53 C75 -174.1(3) . . . . ?
C56 N5 C54 C55 51.8(5) . . . . ?
C56 N5 C54 C53 -132.2(3) . . . . ?
C52 C53 C54 C55 -5.6(5) . . . . ?
C75 C53 C54 C55 171.4(3) . . . . ?
C52 C53 C54 N5 178.4(3) . . . . ?
C75 C53 C54 N5 -4.6(5) . . . . ?
N5 C54 C55 O18 2.6(5) . . . . ?
C53 C54 C55 O18 -173.3(3) . . . . ?
N5 C54 C55 C50 -179.8(3) . . . . ?
C53 C54 C55 C50 4.3(5) . . . . ?
C51 C50 C55 O18 176.9(3) . . . . ?
C49 C50 C55 O18 -2.5(4) . . . . ?
C51 C50 C55 C54 -0.6(4) . . . . ?
C49 C50 C55 C54 179.9(3) . . . . ?
C54 N5 C56 O19 -8.1(5) . . . . ?
C54 N5 C56 C57 169.0(3) . . . . ?
O19 C56 C57 C58 79.8(4) . . . . ?
N5 C56 C57 C58 -97.4(4) . . . . ?
O19 C56 C57 C79 -99.7(4) . . . . ?
N5 C56 C57 C79 83.0(4) . . . . ?
C79 C57 C58 C59 178.5(4) . . . . ?
C56 C57 C58 C59 -1.0(5) . . . . ?
C57 C58 C59 C60 173.3(4) . . . . ?
C58 C59 C60 C61 -174.7(3) . . . . ?
C59 C60 C61 C80 106.8(4) . . . . ?
C59 C60 C61 C62 -17.1(5) . . . . ?
C60 C61 C62 O20 -65.0(4) . . . . ?
C80 C61 C62 O20 172.8(3) . . . . ?
C60 C61 C62 C63 171.6(3) . . . . ?
C80 C61 C62 C63 49.5(4) . . . . ?
O20 C62 C63 C64 66.3(3) . . . . ?
C61 C62 C63 C64 -171.7(3) . . . . ?
O20 C62 C63 C81 -58.5(4) . . . . ?
C61 C62 C63 C81 63.5(4) . . . . ?
C81 C63 C64 O21 68.1(4) . . . . ?
C62 C63 C64 O21 -58.6(3) . . . . ?
C81 C63 C64 C65 -171.5(3) . . . . ?
C62 C63 C64 C65 61.8(4) . . . . ?
O21 C64 C65 C82 163.1(3) . . . . ?
C63 C64 C65 C82 41.4(4) . . . . ?
O21 C64 C65 C66 -72.0(3) . . . . ?
C63 C64 C65 C66 166.3(3) . . . . ?
C84 O22 C66 C67 -134.5(3) . . . . ?
C84 O22 C66 C65 102.5(3) . . . . ?
C82 C65 C66 O22 47.2(3) . . . . ?
C64 C65 C66 O22 -79.6(3) . . . . ?
C82 C65 C66 C67 -71.6(4) . . . . ?
C64 C65 C66 C67 161.5(3) . . . . ?
O22 C66 C67 C68 49.2(3) . . . . ?
C65 C66 C67 C68 167.3(3) . . . . ?
O22 C66 C67 C83 175.3(3) . . . . ?
C65 C66 C67 C83 -66.7(4) . . . . ?
C86 O24 C68 C69 71.4(5) . . . . ?
C86 O24 C68 C67 -166.1(4) . . . . ?
C83 C67 C68 O24 -59.5(4) . . . . ?
C66 C67 C68 O24 64.8(3) . . . . ?
C83 C67 C68 C69 63.4(4) . . . . ?
C66 C67 C68 C69 -172.3(3) . . . . ?
O24 C68 C69 C70 -131.0(3) . . . . ?
C67 C68 C69 C70 108.0(4) . . . . ?
C68 C69 C70 O13 -172.0(3) . . . . ?
C44 O13 C70 C69 55.8(4) . . . . ?
N6 N7 C73 C74 171.5(3) . . . . ?
C76 N7 C73 C74 -57.1(4) . . . . ?
C78 N8 C74 C73 176.9(3) . . . . ?
C77 N8 C74 C73 -59.0(4) . . . . ?
N7 C73 C74 N8 57.6(4) . . . . ?
N7 N6 C75 C53 -171.6(3) . . . . ?
C52 C53 C75 N6 177.0(3) . . . . ?
C54 C53 C75 N6 -0.1(6) . . . . ?
N6 N7 C76 C77 -166.7(3) . . . . ?
C73 N7 C76 C77 57.4(4) . . . . ?
C78 N8 C77 C76 -177.7(3) . . . . ?
C74 N8 C77 C76 58.1(3) . . . . ?
N7 C76 C77 N8 -56.9(4) . . . . ?
C66 O22 C84 O23 7.2(5) . . . . ?
C66 O22 C84 C85 -168.9(4) . . . . ?
