#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:12:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178425 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/46/4024637.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_4024637
loop_
_publ_author_name
'Hai-Yu Hu'
'Wei Xue'
'Zhi-Qiang Hu'
'Jun-Feng Xiang'
'Chuan-Feng Chen'
'Sheng-Gui He'
_publ_section_title
;
Probing the Dynamic Environment-Associated Conformational Conversion from
Secondary to Supersecondary Structures in Oligo(phenanthroline
dicarboxamide)s
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4949
_journal_page_last               4957
_journal_paper_doi               10.1021/jo900647d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C96 H106 N12 O14'
_chemical_formula_sum            'C96 H106 N12 O14'
_chemical_formula_weight         1651.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.151(9)
_cell_angle_beta                 96.563(11)
_cell_angle_gamma                103.945(9)
_cell_formula_units_Z            2
_cell_length_a                   13.387(2)
_cell_length_b                   17.522(2)
_cell_length_c                   23.044(3)
_cell_measurement_reflns_used    6539
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     4770.2(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.059(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.585
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         16754
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.594
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1343
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4111
_refine_ls_wR_factor_ref         0.4329
_reflns_number_gt                11605
_reflns_number_total             16754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900647d_si_002.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7954(3) 0.8326(4) 1.0770(2) 0.1137(16) Uani 1 1 d . . .
O2 O 0.4547(3) 0.9008(2) 1.10422(16) 0.0761(9) Uani 1 1 d . . .
O3 O 0.2580(3) 0.9135(2) 0.82183(18) 0.0838(10) Uani 1 1 d . . .
O4 O 0.4894(3) 0.7940(2) 0.67845(17) 0.0798(9) Uani 1 1 d . . .
O5 O 0.8915(2) 0.6442(2) 0.70777(15) 0.0757(9) Uani 1 1 d . . .
O6 O 0.9546(2) 0.5339(2) 0.87803(16) 0.0737(9) Uani 1 1 d . . .
O7 O 0.5827(3) 0.6097(3) 1.04998(18) 0.0910(11) Uani 1 1 d . . .
O8 O 0.3253(3) 0.6865(2) 0.91337(19) 0.0864(11) Uani 1 1 d . . .
O9 O 0.4032(2) 0.5072(2) 0.72602(18) 0.0765(9) Uani 1 1 d . . .
O10 O 0.7197(2) 0.4198(2) 0.64591(15) 0.0670(8) Uani 1 1 d . . .
O11 O 0.7801(4) 0.5900(3) 0.42056(19) 0.1143(15) Uani 1 1 d . . .
O12 O 0.5043(4) 0.7505(3) 0.4385(2) 0.1121(14) Uani 1 1 d . . .
N1 N 0.8136(3) 0.8253(3) 0.97948(19) 0.0764(11) Uani 1 1 d . . .
H1 H 0.7825 0.8287 0.9451 0.092 Uiso 1 1 calc R . .
N2 N 0.6244(3) 0.8600(2) 0.96160(18) 0.0648(9) Uani 1 1 d . . .
N3 N 0.5382(3) 0.8536(2) 0.84515(18) 0.0628(9) Uani 1 1 d . . .
N4 N 0.6437(3) 0.8205(2) 0.74661(18) 0.0682(10) Uani 1 1 d . . .
H4 H 0.6730 0.8305 0.7859 0.082 Uiso 1 1 calc R . .
N5 N 0.7592(3) 0.7041(2) 0.73034(17) 0.0617(9) Uani 1 1 d . . .
H5 H 0.7098 0.7062 0.7525 0.074 Uiso 1 1 calc R . .
N6 N 0.7322(2) 0.6375(2) 0.81967(17) 0.0598(9) Uani 1 1 d . . .
N7 N 0.5627(3) 0.6455(2) 0.87979(19) 0.0644(9) Uani 1 1 d . . .
N8 N 0.3910(3) 0.6618(2) 0.8233(2) 0.0711(11) Uani 1 1 d . . .
H8 H 0.4479 0.6549 0.8091 0.085 Uiso 1 1 calc R . .
N9 N 0.4069(3) 0.6176(2) 0.69397(19) 0.0656(10) Uani 1 1 d . . .
H9 H 0.4439 0.6498 0.6774 0.079 Uiso 1 1 calc R . .
N10 N 0.5345(3) 0.5692(2) 0.61939(18) 0.0626(9) Uani 1 1 d . . .
N11 N 0.5621(3) 0.6408(2) 0.53297(18) 0.0723(11) Uani 1 1 d . . .
N12 N 0.4623(4) 0.7579(3) 0.5336(3) 0.0942(14) Uani 1 1 d . A .
H12 H 0.4747 0.7447 0.5665 0.113 Uiso 1 1 calc R . .
C1 C 0.9112(4) 0.8063(4) 0.9760(3) 0.0787(14) Uani 1 1 d . . .
C2 C 0.9548(4) 0.7751(4) 1.0176(3) 0.0822(14) Uani 1 1 d . . .
H2 H 0.9209 0.7680 1.0501 0.099 Uiso 1 1 calc R . .
C3 C 1.0471(4) 0.7548(4) 1.0109(3) 0.0929(17) Uani 1 1 d . . .
H3 H 1.0766 0.7325 1.0384 0.112 Uiso 1 1 calc R . .
C4 C 1.0979(4) 0.7670(4) 0.9630(3) 0.0922(17) Uani 1 1 d . . .
H4A H 1.1632 0.7553 0.9593 0.111 Uiso 1 1 calc R . .
C5 C 1.0538(4) 0.7953(4) 0.9228(3) 0.0836(15) Uani 1 1 d . . .
H5A H 1.0871 0.8027 0.8901 0.100 Uiso 1 1 calc R . .
C6 C 0.9604(4) 0.8133(4) 0.9290(3) 0.0839(15) Uani 1 1 d . . .
H6 H 0.9289 0.8314 0.8992 0.101 Uiso 1 1 calc R . .
C7 C 0.7630(4) 0.8385(4) 1.0262(2) 0.0797(14) Uani 1 1 d . . .
C8 C 0.6615(4) 0.8582(3) 1.0177(2) 0.0678(12) Uani 1 1 d . . .
C9 C 0.6097(3) 0.8718(3) 1.0683(2) 0.0688(12) Uani 1 1 d . . .
H9A H 0.6393 0.8697 1.1070 0.083 Uiso 1 1 calc R . .
C10 C 0.5146(4) 0.8883(3) 1.0603(2) 0.0703(12) Uani 1 1 d . . .
C11 C 0.4739(3) 0.8910(3) 1.0019(2) 0.0637(11) Uani 1 1 d . . .
C12 C 0.3743(4) 0.9087(3) 0.9919(3) 0.0722(13) Uani 1 1 d . . .
H12A H 0.3367 0.9188 1.0251 0.087 Uiso 1 1 calc R . .
C13 C 0.3340(3) 0.9111(3) 0.9366(2) 0.0665(12) Uani 1 1 d . . .
H13 H 0.2699 0.9247 0.9315 0.080 Uiso 1 1 calc R . .
C14 C 0.3889(3) 0.8928(3) 0.8849(2) 0.0649(11) Uani 1 1 d . . .
C15 C 0.3465(3) 0.8910(3) 0.8250(2) 0.0681(12) Uani 1 1 d . . .
C16 C 0.3970(4) 0.8657(3) 0.7760(3) 0.0731(13) Uani 1 1 d . . .
H16 H 0.3688 0.8609 0.7346 0.088 Uiso 1 1 calc R . .
C17 C 0.4903(3) 0.8473(3) 0.7883(2) 0.0647(11) Uani 1 1 d . . .
C18 C 0.4859(3) 0.8750(3) 0.8927(2) 0.0626(11) Uani 1 1 d . . .
C19 C 0.5302(3) 0.8757(3) 0.9548(2) 0.0637(11) Uani 1 1 d . . .
C20 C 0.5402(4) 0.8180(3) 0.7325(2) 0.0684(12) Uani 1 1 d . . .
C21 C 0.7055(3) 0.8072(3) 0.6984(2) 0.0672(11) Uani 1 1 d . . .
C22 C 0.7080(4) 0.8544(3) 0.6604(2) 0.0779(13) Uani 1 1 d . . .
H22 H 0.6698 0.8948 0.6667 0.094 Uiso 1 1 calc R . .
C23 C 0.7653(4) 0.8424(4) 0.6143(2) 0.0793(14) Uani 1 1 d . . .
H23 H 0.7668 0.8738 0.5881 0.095 Uiso 1 1 calc R . .
C24 C 0.8208(4) 0.7842(3) 0.6062(2) 0.0738(13) Uani 1 1 d . . .
H24 H 0.8601 0.7752 0.5739 0.089 Uiso 1 1 calc R . .
C25 C 0.8207(3) 0.7394(3) 0.6432(2) 0.0673(12) Uani 1 1 d . . .
H25 H 0.8608 0.7003 0.6368 0.081 Uiso 1 1 calc R . .
C26 C 0.7630(3) 0.7492(3) 0.6907(2) 0.0603(10) Uani 1 1 d . . .
C27 C 0.8235(3) 0.6576(3) 0.73826(19) 0.0614(11) Uani 1 1 d . . .
C28 C 0.8108(3) 0.6265(3) 0.7900(2) 0.0622(11) Uani 1 1 d . . .
C29 C 0.8870(3) 0.5899(3) 0.8055(2) 0.0616(11) Uani 1 1 d . . .
H29 H 0.9388 0.5805 0.7811 0.074 Uiso 1 1 calc R . .
C30 C 0.8844(3) 0.5681(3) 0.8568(2) 0.0629(11) Uani 1 1 d . . .
C31 C 0.8045(3) 0.5796(3) 0.8900(2) 0.0636(11) Uani 1 1 d . . .
C32 C 0.8038(4) 0.5631(4) 0.9466(3) 0.0781(14) Uani 1 1 d . . .
H32 H 0.8552 0.5402 0.9600 0.094 Uiso 1 1 calc R . .
C33 C 0.7314(4) 0.5798(4) 0.9806(2) 0.0772(13) Uani 1 1 d . . .
H33 H 0.7345 0.5715 1.0192 0.093 Uiso 1 1 calc R . .
C34 C 0.6491(4) 0.6099(3) 0.9602(2) 0.0696(12) Uani 1 1 d . . .
C35 C 0.5714(4) 0.6227(3) 0.9953(3) 0.0753(13) Uani 1 1 d . . .
C36 C 0.4881(4) 0.6467(3) 0.9702(2) 0.0722(12) Uani 1 1 d . . .
H36 H 0.4336 0.6570 0.9921 0.087 Uiso 1 1 calc R . .
C37 C 0.4891(3) 0.6547(3) 0.9127(2) 0.0681(12) Uani 1 1 d . . .
C38 C 0.6449(3) 0.6237(3) 0.9042(2) 0.0622(11) Uani 1 1 d . . .
C39 C 0.7283(3) 0.6138(3) 0.8690(2) 0.0602(11) Uani 1 1 d . . .
C40 C 0.3939(3) 0.6704(3) 0.8833(3) 0.0694(12) Uani 1 1 d . . .
C41 C 0.3090(4) 0.6625(3) 0.7796(3) 0.0709(12) Uani 1 1 d . . .
C42 C 0.2203(4) 0.6838(3) 0.7963(3) 0.0779(14) Uani 1 1 d . . .
H42 H 0.2124 0.6966 0.8389 0.094 Uiso 1 1 calc R . .
C43 C 0.1446(4) 0.6868(4) 0.7539(4) 0.0880(16) Uani 1 1 d . . .
H43 H 0.0856 0.7032 0.7673 0.106 Uiso 1 1 calc R . .
C44 C 0.1526(4) 0.6662(4) 0.6912(4) 0.099(2) Uani 1 1 d . . .
H44 H 0.0989 0.6673 0.6610 0.119 Uiso 1 1 calc R . .
C45 C 0.2397(4) 0.6441(3) 0.6733(3) 0.0874(16) Uani 1 1 d . . .
H45 H 0.2467 0.6316 0.6305 0.105 Uiso 1 1 calc R . .
C46 C 0.3181(3) 0.6396(3) 0.7162(3) 0.0705(13) Uani 1 1 d . . .
C47 C 0.4385(3) 0.5502(3) 0.6965(2) 0.0678(12) Uani 1 1 d . . .
C48 C 0.5215(3) 0.5331(3) 0.6601(2) 0.0595(10) Uani 1 1 d . . .
C49 C 0.5785(3) 0.4820(3) 0.6720(2) 0.0603(10) Uani 1 1 d . . .
H49 H 0.5652 0.4582 0.7025 0.072 Uiso 1 1 calc R . .
C50 C 0.6550(3) 0.4669(3) 0.6381(2) 0.0632(11) Uani 1 1 d . . .
C51 C 0.6711(4) 0.5015(3) 0.59242(19) 0.0639(11) Uani 1 1 d . . .
C52 C 0.7491(4) 0.4884(3) 0.5548(2) 0.0731(13) Uani 1 1 d . . .
H52 H 0.7935 0.4559 0.5613 0.088 Uiso 1 1 calc R . .
C53 C 0.7598(5) 0.5214(4) 0.5109(2) 0.0828(15) Uani 1 1 d . . .
H53 H 0.8112 0.5116 0.4862 0.099 Uiso 1 1 calc R . .
C54 C 0.6945(4) 0.5713(3) 0.5008(2) 0.0761(13) Uani 1 1 d . . .
C55 C 0.7057(5) 0.6077(4) 0.4548(2) 0.0879(16) Uani 1 1 d . . .
C56 C 0.6448(5) 0.6590(3) 0.4501(2) 0.0869(17) Uani 1 1 d . . .
H56 H 0.6503 0.6837 0.4196 0.104 Uiso 1 1 calc R . .
C57 C 0.5750(5) 0.6748(3) 0.4903(2) 0.0797(14) Uani 1 1 d . . .
C58 C 0.6208(4) 0.5884(3) 0.5373(2) 0.0653(11) Uani 1 1 d . . .
C59 C 0.6078(3) 0.5529(3) 0.5844(2) 0.0629(11) Uani 1 1 d . . .
C60 C 0.5091(5) 0.7296(4) 0.4849(3) 0.0952(19) Uani 1 1 d . . .
C61 C 0.4840(5) 0.8857(4) 1.1598(3) 0.0903(16) Uani 1 1 d . . .
H61A H 0.5444 0.9343 1.1904 0.108 Uiso 1 1 calc R . .
H61B H 0.5049 0.8325 1.1480 0.108 Uiso 1 1 calc R . .
C62 C 0.3895(6) 0.8769(7) 1.1896(4) 0.135(3) Uani 1 1 d . . .
H62 H 0.4102 0.8615 1.2260 0.162 Uiso 1 1 calc R . .
C63 C 0.3628(13) 0.9480(9) 1.2146(7) 0.223(7) Uani 1 1 d . . .
H63A H 0.3901 0.9873 1.1948 0.334 Uiso 1 1 calc R . .
H63B H 0.3928 0.9757 1.2607 0.334 Uiso 1 1 calc R . .
H63C H 0.2857 0.9336 1.2069 0.334 Uiso 1 1 calc R . .
C64 C 0.2986(6) 0.8030(9) 1.1449(5) 0.193(6) Uani 1 1 d . . .
H64A H 0.3147 0.7492 1.1386 0.289 Uiso 1 1 calc R . .
H64B H 0.2855 0.8078 1.1039 0.289 Uiso 1 1 calc R . .
H64C H 0.2357 0.8033 1.1629 0.289 Uiso 1 1 calc R . .
C65 C 0.2111(4) 0.9130(4) 0.7629(3) 0.0902(16) Uani 1 1 d . . .
H65A H 0.1919 0.8543 0.7291 0.108 Uiso 1 1 calc R . .
H65B H 0.2627 0.9518 0.7506 0.108 Uiso 1 1 calc R . .
C66 C 0.1142(5) 0.9415(5) 0.7686(4) 0.124(3) Uani 1 1 d . . .
H66 H 0.1347 1.0004 0.8035 0.149 Uiso 1 1 calc R . .
C67 C 0.0325(5) 0.8806(6) 0.7861(5) 0.137(3) Uani 1 1 d . . .
H67A H 0.0157 0.8218 0.7541 0.206 Uiso 1 1 calc R . .
H67B H -0.0318 0.8979 0.7875 0.206 Uiso 1 1 calc R . .
H67C H 0.0614 0.8831 0.8281 0.206 Uiso 1 1 calc R . .
C68 C 0.0696(6) 0.9455(5) 0.7088(4) 0.143(3) Uani 1 1 d . . .
H68A H 0.1219 0.9869 0.6995 0.214 Uiso 1 1 calc R . .
H68B H 0.0062 0.9638 0.7132 0.214 Uiso 1 1 calc R . .
H68C H 0.0511 0.8886 0.6738 0.214 Uiso 1 1 calc R . .
C69 C 1.0430(4) 0.5282(4) 0.8504(3) 0.0815(14) Uani 1 1 d . . .
H69A H 1.0821 0.5849 0.8522 0.098 Uiso 1 1 calc R . .
H69B H 1.0200 0.4868 0.8052 0.098 Uiso 1 1 calc R . .
C70 C 1.1124(4) 0.4982(4) 0.8881(3) 0.0812(14) Uani 1 1 d . . .
H70 H 1.1747 0.4937 0.8685 0.097 Uiso 1 1 calc R . .
C71 C 1.1547(5) 0.5641(4) 0.9586(3) 0.0929(16) Uani 1 1 d . . .
H71A H 1.1948 0.6196 0.9597 0.139 Uiso 1 1 calc R . .
H71B H 1.2008 0.5435 0.9814 0.139 Uiso 1 1 calc R . .
H71C H 1.0953 0.5710 0.9790 0.139 Uiso 1 1 calc R . .
C72 C 1.0530(5) 0.4090(4) 0.8812(3) 0.1030(18) Uani 1 1 d . . .
H72A H 0.9988 0.4126 0.9064 0.155 Uiso 1 1 calc R . .
H72B H 1.1023 0.3836 0.8965 0.155 Uiso 1 1 calc R . .
H72C H 1.0194 0.3730 0.8362 0.155 Uiso 1 1 calc R . .
C73 C 0.5087(4) 0.6249(3) 1.0887(3) 0.0812(14) Uani 1 1 d . . .
H73A H 0.4373 0.5856 1.0648 0.097 Uiso 1 1 calc R . .
H73B H 0.5069 0.6847 1.1011 0.097 Uiso 1 1 calc R . .
C74 C 0.5410(6) 0.6097(8) 1.1469(4) 0.154(4) Uani 1 1 d . . .
H74 H 0.5299 0.5464 1.1297 0.184 Uiso 1 1 calc R . .
C75 C 0.4612(6) 0.6216(6) 1.1887(3) 0.124(2) Uani 1 1 d . . .
H75A H 0.4921 0.6277 1.2314 0.185 Uiso 1 1 calc R . .
H75B H 0.3979 0.5714 1.1697 0.185 Uiso 1 1 calc R . .
H75C H 0.4420 0.6733 1.1919 0.185 Uiso 1 1 calc R . .
C76 C 0.6440(12) 0.643(2) 1.1763(7) 0.395(18) Uani 1 1 d . . .
H76A H 0.6852 0.6585 1.1473 0.592 Uiso 1 1 calc R . .
H76B H 0.6677 0.6013 1.1881 0.592 Uiso 1 1 calc R . .
H76C H 0.6541 0.6952 1.2147 0.592 Uiso 1 1 calc R . .
C77 C 0.7046(3) 0.3826(3) 0.6914(2) 0.0652(11) Uani 1 1 d . . .
H77A H 0.6342 0.3391 0.6775 0.078 Uiso 1 1 calc R . .
H77B H 0.7085 0.4276 0.7335 0.078 Uiso 1 1 calc R . .
C78 C 0.7899(4) 0.3409(3) 0.6968(2) 0.0701(12) Uani 1 1 d . . .
H78 H 0.8597 0.3856 0.7080 0.084 Uiso 1 1 calc R . .
C79 C 0.7841(5) 0.3116(4) 0.7503(3) 0.0964(18) Uani 1 1 d . . .
H79A H 0.7129 0.2737 0.7435 0.145 Uiso 1 1 calc R . .
H79B H 0.8002 0.3617 0.7908 0.145 Uiso 1 1 calc R . .
H79C H 0.8354 0.2804 0.7516 0.145 Uiso 1 1 calc R . .
C80 C 0.7820(5) 0.2693(4) 0.6325(3) 0.0947(17) Uani 1 1 d . . .
H80A H 0.7102 0.2291 0.6170 0.142 Uiso 1 1 calc R . .
H80B H 0.8323 0.2386 0.6377 0.142 Uiso 1 1 calc R . .
H80C H 0.7984 0.2943 0.6016 0.142 Uiso 1 1 calc R . .
C81 C 0.8053(6) 0.6352(5) 0.3814(3) 0.108(2) Uani 1 1 d . . .
H81A H 0.8416 0.6969 0.4080 0.130 Uiso 1 1 calc R . .
H81B H 0.7403 0.6299 0.3531 0.130 Uiso 1 1 calc R . .
C82 C 0.8790(8) 0.5940(10) 0.3414(5) 0.192(6) Uani 1 1 d . . .
H82 H 0.8387 0.5345 0.3097 0.230 Uiso 1 1 calc R . .
C83 C 0.9079(8) 0.6569(9) 0.3056(4) 0.173(4) Uani 1 1 d . . .
H83A H 0.9429 0.7157 0.3372 0.259 Uiso 1 1 calc R . .
H83B H 0.8432 0.6550 0.2797 0.259 Uiso 1 1 calc R . .
H83C H 0.9554 0.6384 0.2778 0.259 Uiso 1 1 calc R . .
C84 C 0.9687(9) 0.5924(10) 0.3813(7) 0.198(5) Uani 1 1 d . . .
H84A H 1.0153 0.6512 0.4060 0.296 Uiso 1 1 calc R . .
H84B H 1.0072 0.5582 0.3546 0.296 Uiso 1 1 calc R . .
H84C H 0.9445 0.5667 0.4106 0.296 Uiso 1 1 calc R . .
C85 C 0.3953(7) 0.8071(5) 0.5340(4) 0.144(3) Uani 1 1 d D . .
H85A H 0.3867 0.8093 0.4927 0.173 Uiso 0.612(7) 1 d PR A 1
H85B H 0.3673 0.7849 0.4889 0.173 Uiso 0.388(7) 1 d PR A 2
C86 C 0.2891(7) 0.7939(7) 0.5481(6) 0.131(6) Uani 0.612(7) 1 d PGDU A 1
C87 C 0.2469(7) 0.7105(6) 0.5430(5) 0.125(4) Uani 0.612(7) 1 d PGU A 1
H87A H 0.2912 0.6751 0.5414 0.150 Uiso 0.612(7) 1 calc PR A 1
C88 C 0.1400(7) 0.6789(6) 0.5403(5) 0.124(4) Uani 0.612(7) 1 d PGU A 1
H88A H 0.1111 0.6220 0.5368 0.149 Uiso 0.612(7) 1 calc PR A 1
C89 C 0.0753(6) 0.7307(8) 0.5426(5) 0.179(7) Uani 0.612(7) 1 d PGU A 1
H89A H 0.0022 0.7092 0.5407 0.215 Uiso 0.612(7) 1 calc PR A 1
C90 C 0.1175(9) 0.8141(7) 0.5477(6) 0.177(7) Uani 0.612(7) 1 d PGU A 1
H90A H 0.0732 0.8495 0.5493 0.213 Uiso 0.612(7) 1 calc PR A 1
C91 C 0.2244(10) 0.8457(6) 0.5504(6) 0.179(7) Uani 0.612(7) 1 d PGU A 1
H91A H 0.2532 0.9027 0.5538 0.215 Uiso 0.612(7) 1 calc PR A 1
C92 C 0.4540(18) 0.8993(8) 0.5845(9) 0.184(8) Uani 0.612(7) 1 d PDU A 1
H92A H 0.5153 0.9247 0.5707 0.275 Uiso 0.612(7) 1 calc PR A 1
H92B H 0.4775 0.8970 0.6255 0.275 Uiso 0.612(7) 1 calc PR A 1
H92C H 0.4061 0.9345 0.5892 0.275 Uiso 0.612(7) 1 calc PR A 1
C86' C 0.4200(11) 0.8955(6) 0.5488(6) 0.115(6) Uani 0.388(7) 1 d PGDU A 2
C87' C 0.5002(12) 0.9407(9) 0.6036(6) 0.113(6) Uani 0.388(7) 1 d PGU A 2
H87B H 0.5249 0.9113 0.6269 0.136 Uiso 0.388(7) 1 calc PR A 2
C88' C 0.5442(11) 1.0290(9) 0.6244(7) 0.169(9) Uani 0.388(7) 1 d PGU A 2
H88B H 0.5990 1.0600 0.6619 0.203 Uiso 0.388(7) 1 calc PR A 2
C89' C 0.5081(12) 1.0721(6) 0.5904(8) 0.163(9) Uani 0.388(7) 1 d PGU A 2
H89B H 0.5382 1.1324 0.6046 0.196 Uiso 0.388(7) 1 calc PR A 2
C90' C 0.4279(12) 1.0268(8) 0.5356(7) 0.124(6) Uani 0.388(7) 1 d PGU A 2
H90B H 0.4032 1.0562 0.5124 0.149 Uiso 0.388(7) 1 calc PR A 2
C91' C 0.3839(10) 0.9385(7) 0.5148(6) 0.131(7) Uani 0.388(7) 1 d PGU A 2
H91B H 0.3291 0.9075 0.4774 0.158 Uiso 0.388(7) 1 calc PR A 2
C92' C 0.2976(12) 0.7625(14) 0.5509(11) 0.095(5) Uani 0.388(7) 1 d PDU A 2
H92D H 0.2647 0.7046 0.5175 0.143 Uiso 0.388(7) 1 calc PR A 2
H92E H 0.2473 0.7955 0.5543 0.143 Uiso 0.388(7) 1 calc PR A 2
H92F H 0.3179 0.7588 0.5918 0.143 Uiso 0.388(7) 1 calc PR A 2
O27 O 0.2375(2) 0.1206(2) 0.12486(15) 0.0736(9) Uani 1 1 d D . .
H27 H 0.2927 0.1353 0.1123 0.110 Uiso 1 1 calc R . .
C93 C 0.1944(5) 0.0284(3) 0.0965(3) 0.1026(18) Uani 1 1 d D . .
H93A H 0.2524 0.0027 0.0978 0.123 Uiso 1 1 calc R . .
H93B H 0.1599 0.0094 0.0511 0.123 Uiso 1 1 calc R . .
C94 C 0.1159(10) -0.0032(7) 0.1301(7) 0.229(7) Uani 1 1 d D . .
H94A H 0.1525 0.0054 0.1724 0.344 Uiso 1 1 calc R . .
H94B H 0.0792 -0.0644 0.1052 0.344 Uiso 1 1 calc R . .
H94C H 0.0645 0.0289 0.1349 0.344 Uiso 1 1 calc R . .
O28 O 0.2005(11) 0.1675(7) 0.8071(4) 0.163(5) Uani 0.50 1 d PD . .
H28 H 0.2012 0.1570 0.8399 0.244 Uiso 0.50 1 calc PR . .
C95 C 0.1206(17) 0.2075(12) 0.8011(9) 0.207(14) Uani 0.50 1 d PD . .
H95A H 0.1239 0.2214 0.7632 0.248 Uiso 0.50 1 calc PR . .
H95B H 0.1399 0.2628 0.8387 0.248 Uiso 0.50 1 calc PR . .
C96 C 0.0071(17) 0.1598(9) 0.7950(7) 0.138(7) Uani 0.50 1 d PD . .
H96A H 0.0049 0.1184 0.8145 0.208 Uiso 0.50 1 calc PR . .
H96B H -0.0284 0.1294 0.7497 0.208 Uiso 0.50 1 calc PR . .
H96C H -0.0288 0.2008 0.8167 0.208 Uiso 0.50 1 calc PR . .
O29 O 0.332(2) 0.1852(12) 0.6517(11) 0.247(9) Uani 0.50 1 d PD . .
H29A H 0.3679 0.2303 0.6831 0.370 Uiso 0.50 1 calc PR . .
C97 C 0.2909(15) 0.1179(12) 0.6735(9) 0.161(8) Uani 0.50 1 d PD . .
H97A H 0.2973 0.0638 0.6427 0.193 Uiso 0.50 1 calc PR . .
H97B H 0.2146 0.1103 0.6710 0.193 Uiso 0.50 1 calc PR . .
C98 C 0.3398(16) 0.1287(16) 0.7400(10) 0.196(11) Uani 0.50 1 d PD . .
H98A H 0.3904 0.1863 0.7628 0.294 Uiso 0.50 1 calc PR . .
H98B H 0.3764 0.0856 0.7366 0.294 Uiso 0.50 1 calc PR . .
H98C H 0.2842 0.1211 0.7635 0.294 Uiso 0.50 1 calc PR . .
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'
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
C10 O2 C61 118.4(4) . . ?
C15 O3 C65 118.2(4) . . ?
C30 O6 C69 119.1(3) . . ?
C35 O7 C73 118.9(4) . . ?
C50 O10 C77 117.4(3) . . ?
C55 O11 C81 117.5(5) . . ?
C7 N1 C1 130.0(4) . . ?
C7 N1 H1 115.0 . . ?
C1 N1 H1 115.0 . . ?
C8 N2 C19 116.5(4) . . ?
C17 N3 C18 115.7(4) . . ?
C20 N4 C21 121.4(4) . . ?
C20 N4 H4 119.3 . . ?
C21 N4 H4 119.3 . . ?
C27 N5 C26 127.2(4) . . ?
C27 N5 H5 116.4 . . ?
C26 N5 H5 116.4 . . ?
C28 N6 C39 116.9(3) . . ?
C37 N7 C38 116.7(4) . . ?
C40 N8 C41 128.5(4) . . ?
C40 N8 H8 115.7 . . ?
C41 N8 H8 115.7 . . ?
C47 N9 C46 124.8(4) . . ?
C47 N9 H9 117.6 . . ?
C46 N9 H9 117.6 . . ?
C48 N10 C59 117.3(4) . . ?
C57 N11 C58 117.8(5) . . ?
C60 N12 C85 122.5(5) . . ?
C60 N12 H12 118.7 . . ?
C85 N12 H12 118.7 . . ?
C6 C1 C2 118.5(5) . . ?
C6 C1 N1 119.8(5) . . ?
C2 C1 N1 121.6(5) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 122.4(5) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O1 C7 N1 122.4(4) . . ?
O1 C7 C8 118.4(4) . . ?
N1 C7 C8 119.2(5) . . ?
N2 C8 C9 124.3(4) . . ?
N2 C8 C7 118.0(4) . . ?
C9 C8 C7 117.7(4) . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 H9A 121.0 . . ?
C8 C9 H9A 121.0 . . ?
O2 C10 C9 124.7(5) . . ?
O2 C10 C11 116.2(4) . . ?
C9 C10 C11 119.0(4) . . ?
C19 C11 C10 118.5(4) . . ?
C19 C11 C12 120.9(4) . . ?
C10 C11 C12 120.6(4) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C18 C14 C15 118.2(4) . . ?
C18 C14 C13 120.6(4) . . ?
C15 C14 C13 121.2(4) . . ?
O3 C15 C16 126.0(5) . . ?
O3 C15 C14 115.3(4) . . ?
C16 C15 C14 118.6(4) . . ?
C15 C16 C17 118.3(5) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 125.7(4) . . ?
N3 C17 C20 118.6(4) . . ?
C16 C17 C20 115.7(4) . . ?
N3 C18 C14 123.2(4) . . ?
N3 C18 C19 118.2(4) . . ?
C14 C18 C19 118.6(4) . . ?
N2 C19 C11 123.7(4) . . ?
N2 C19 C18 117.6(4) . . ?
C11 C19 C18 118.8(4) . . ?
O4 C20 N4 123.7(4) . . ?
O4 C20 C17 120.1(4) . . ?
N4 C20 C17 116.1(4) . . ?
C26 C21 C22 120.7(4) . . ?
C26 C21 N4 120.1(4) . . ?
C22 C21 N4 119.2(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 117.1(4) . . ?
C21 C26 N5 118.8(4) . . ?
C25 C26 N5 124.1(4) . . ?
O5 C27 N5 124.0(4) . . ?
O5 C27 C28 120.5(4) . . ?
N5 C27 C28 115.4(3) . . ?
N6 C28 C29 124.7(4) . . ?
N6 C28 C27 119.1(4) . . ?
C29 C28 C27 116.2(4) . . ?
C30 C29 C28 118.1(4) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
O6 C30 C29 124.4(4) . . ?
O6 C30 C31 116.3(4) . . ?
C29 C30 C31 119.3(4) . . ?
C30 C31 C39 118.4(4) . . ?
C30 C31 C32 120.6(4) . . ?
C39 C31 C32 120.9(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.6(5) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C38 C34 C35 120.3(4) . . ?
C38 C34 C33 119.7(4) . . ?
C35 C34 C33 120.0(4) . . ?
O7 C35 C34 116.4(4) . . ?
O7 C35 C36 126.3(4) . . ?
C34 C35 C36 117.3(5) . . ?
C37 C36 C35 117.6(4) . . ?
C37 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
N7 C37 C36 126.2(4) . . ?
N7 C37 C40 117.0(4) . . ?
C36 C37 C40 116.7(4) . . ?
N7 C38 C34 121.8(4) . . ?
N7 C38 C39 118.0(4) . . ?
C34 C38 C39 120.2(4) . . ?
N6 C39 C31 122.5(4) . . ?
N6 C39 C38 120.6(4) . . ?
C31 C39 C38 116.9(4) . . ?
O8 C40 N8 125.6(5) . . ?
O8 C40 C37 120.9(5) . . ?
N8 C40 C37 113.4(4) . . ?
C42 C41 C46 118.9(5) . . ?
C42 C41 N8 123.3(5) . . ?
C46 C41 N8 117.8(4) . . ?
C43 C42 C41 122.1(6) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 120.3(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 118.7(6) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.8(6) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C41 118.1(5) . . ?
C45 C46 N9 118.2(5) . . ?
C41 C46 N9 123.5(4) . . ?
O9 C47 N9 124.3(4) . . ?
O9 C47 C48 122.5(4) . . ?
N9 C47 C48 113.3(4) . . ?
N10 C48 C49 125.7(4) . . ?
N10 C48 C47 116.1(4) . . ?
C49 C48 C47 118.2(4) . . ?
C50 C49 C48 117.6(4) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
O10 C50 C49 124.4(4) . . ?
O10 C50 C51 115.8(4) . . ?
C49 C50 C51 119.8(4) . . ?
C50 C51 C59 117.5(4) . . ?
C50 C51 C52 123.2(4) . . ?
C59 C51 C52 119.3(4) . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C58 C54 C55 117.8(5) . . ?
C58 C54 C53 120.9(4) . . ?
C55 C54 C53 121.3(5) . . ?
O11 C55 C56 126.0(5) . . ?
O11 C55 C54 115.7(5) . . ?
C56 C55 C54 118.3(5) . . ?
C55 C56 C57 119.9(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
N11 C57 C56 122.9(5) . . ?
N11 C57 C60 117.4(6) . . ?
C56 C57 C60 119.7(5) . . ?
N11 C58 C54 123.3(4) . . ?
N11 C58 C59 117.4(4) . . ?
C54 C58 C59 119.2(4) . . ?
N10 C59 C51 122.1(4) . . ?
N10 C59 C58 118.8(4) . . ?
C51 C59 C58 119.1(4) . . ?
O12 C60 N12 124.1(6) . . ?
O12 C60 C57 119.7(7) . . ?
N12 C60 C57 116.1(5) . . ?
O2 C61 C62 107.5(5) . . ?
O2 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O2 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C63 C62 C64 112.3(11) . . ?
C63 C62 C61 115.4(10) . . ?
C64 C62 C61 111.0(8) . . ?
C63 C62 H62 105.8 . . ?
C64 C62 H62 105.8 . . ?
C61 C62 H62 105.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O3 C65 C66 110.8(6) . . ?
O3 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
O3 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C68 C66 C65 110.5(7) . . ?
C68 C66 C67 110.8(6) . . ?
C65 C66 C67 110.0(6) . . ?
C68 C66 H66 108.5 . . ?
C65 C66 H66 108.5 . . ?
C67 C66 H66 108.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C69 C70 107.3(4) . . ?
O6 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
O6 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.5 . . ?
C69 C70 C72 109.1(5) . . ?
C69 C70 C71 111.6(5) . . ?
C72 C70 C71 113.6(5) . . ?
C69 C70 H70 107.4 . . ?
C72 C70 H70 107.4 . . ?
C71 C70 H70 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O7 C73 C74 108.5(5) . . ?
O7 C73 H73A 110.0 . . ?
C74 C73 H73A 110.0 . . ?
O7 C73 H73B 110.0 . . ?
C74 C73 H73B 110.0 . . ?
H73A C73 H73B 108.4 . . ?
C76 C74 C73 116.7(9) . . ?
C76 C74 C75 117.4(9) . . ?
C73 C74 C75 110.4(6) . . ?
C76 C74 H74 103.3 . . ?
C73 C74 H74 103.3 . . ?
C75 C74 H74 103.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O10 C77 C78 108.6(3) . . ?
O10 C77 H77A 110.0 . . ?
C78 C77 H77A 110.0 . . ?
O10 C77 H77B 110.0 . . ?
C78 C77 H77B 110.0 . . ?
H77A C77 H77B 108.3 . . ?
C79 C78 C77 109.4(4) . . ?
C79 C78 C80 113.8(5) . . ?
C77 C78 C80 110.2(4) . . ?
C79 C78 H78 107.7 . . ?
C77 C78 H78 107.7 . . ?
C80 C78 H78 107.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O11 C81 C82 106.6(6) . . ?
O11 C81 H81A 110.4 . . ?
C82 C81 H81A 110.4 . . ?
O11 C81 H81B 110.4 . . ?
C82 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
C84 C82 C81 111.6(8) . . ?
C84 C82 C83 114.1(9) . . ?
C81 C82 C83 100.2(9) . . ?
C84 C82 H82 110.2 . . ?
C81 C82 H82 110.2 . . ?
C83 C82 H82 110.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N12 C85 C86' 129.3(9) . . ?
N12 C85 C86 128.0(8) . . ?
C86' C85 C86 97.7(9) . . ?
N12 C85 C92' 104.5(10) . . ?
C86' C85 C92' 119.2(12) . . ?
C86 C85 C92' 23.5(8) . . ?
N12 C85 C92 107.2(9) . . ?
C86' C85 C92 33.5(8) . . ?
C86 C85 C92 101.2(12) . . ?
C92' C85 C92 113.4(15) . . ?
N12 C85 H85A 105.6 . . ?
C86' C85 H85A 77.0 . . ?
C86 C85 H85A 105.6 . . ?
C92' C85 H85A 117.3 . . ?
C92 C85 H85A 108.0 . . ?
N12 C85 H85B 98.8 . . ?
C86' C85 H85B 99.7 . . ?
C86 C85 H85B 92.6 . . ?
C92' C85 H85B 97.2 . . ?
C92 C85 H85B 132.2 . . ?
H85A C85 H85B 24.9 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C85 110.9(8) . . ?
C91 C86 C85 127.2(8) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87A 120.0 . . ?
C88 C87 H87A 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88A 120.0 . . ?
C89 C88 H88A 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89A 120.0 . . ?
C88 C89 H89A 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90A 120.0 . . ?
C89 C90 H90A 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91A 120.0 . . ?
C86 C91 H91A 120.0 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C85 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87' C86' C91' 120.0 . . ?
C87' C86' C85 109.7(9) . . ?
C91' C86' C85 130.0(9) . . ?
C87' C86' H85A 137.6 . . ?
C91' C86' H85A 95.2 . . ?
C85 C86' H85A 38.2 . . ?
C86' C87' C88' 120.0 . . ?
C86' C87' H87B 120.0 . . ?
C88' C87' H87B 120.0 . . ?
C89' C88' C87' 120.0 . . ?
C89' C88' H88B 120.0 . . ?
C87' C88' H88B 120.0 . . ?
C90' C89' C88' 120.0 . . ?
C90' C89' H89B 120.0 . . ?
C88' C89' H89B 120.0 . . ?
C89' C90' C91' 120.0 . . ?
C89' C90' H90B 120.0 . . ?
C91' C90' H90B 120.0 . . ?
C90' C91' C86' 120.0 . . ?
C90' C91' H91B 120.0 . . ?
C86' C91' H91B 120.0 . . ?
C85 C92' H92D 109.5 . . ?
C85 C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
C85 C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C93 O27 H27 109.5 . . ?
O27 C93 C94 111.9(6) . . ?
O27 C93 H93A 109.2 . . ?
C94 C93 H93A 109.2 . . ?
O27 C93 H93B 109.2 . . ?
C94 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C95 O28 H28 109.5 . . ?
O28 C95 C96 119.1(16) . . ?
O28 C95 H95A 107.5 . . ?
C96 C95 H95A 107.5 . . ?
O28 C95 H95B 107.5 . . ?
C96 C95 H95B 107.5 . . ?
H95A C95 H95B 107.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 O29 H29A 109.5 . . ?
O29 C97 C98 119(2) . . ?
O29 C97 H97A 107.5 . . ?
C98 C97 H97A 107.5 . . ?
O29 C97 H97B 107.6 . . ?
C98 C97 H97B 107.5 . . ?
H97A C97 H97B 107.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 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
O1 C7 1.251(6) . ?
O2 C10 1.351(5) . ?
O2 C61 1.430(7) . ?
O3 C15 1.338(5) . ?
O3 C65 1.425(6) . ?
O4 C20 1.217(5) . ?
O5 C27 1.228(5) . ?
O6 C30 1.364(5) . ?
O6 C69 1.414(5) . ?
O7 C35 1.357(6) . ?
O7 C73 1.417(6) . ?
O8 C40 1.239(5) . ?
O9 C47 1.235(6) . ?
O10 C50 1.371(5) . ?
O10 C77 1.430(5) . ?
O11 C55 1.365(7) . ?
O11 C81 1.418(7) . ?
O12 C60 1.247(7) . ?
N1 C7 1.317(6) . ?
N1 C1 1.427(6) . ?
N1 H1 0.8800 . ?
N2 C8 1.346(6) . ?
N2 C19 1.358(5) . ?
N3 C17 1.344(6) . ?
N3 C18 1.355(5) . ?
N4 C20 1.373(6) . ?
N4 C21 1.446(6) . ?
N4 H4 0.8800 . ?
N5 C27 1.359(5) . ?
N5 C26 1.404(6) . ?
N5 H5 0.8800 . ?
N6 C28 1.333(5) . ?
N6 C39 1.346(6) . ?
N7 C37 1.315(5) . ?
N7 C38 1.374(5) . ?
N8 C40 1.331(6) . ?
N8 C41 1.408(6) . ?
N8 H8 0.8800 . ?
N9 C47 1.363(6) . ?
N9 C46 1.429(6) . ?
N9 H9 0.8800 . ?
N10 C48 1.312(5) . ?
N10 C59 1.359(6) . ?
N11 C57 1.328(6) . ?
N11 C58 1.366(6) . ?
N12 C60 1.346(8) . ?
N12 C85 1.383(8) . ?
N12 H12 0.8800 . ?
C1 C6 1.357(8) . ?
C1 C2 1.401(8) . ?
C2 C3 1.376(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.341(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.489(7) . ?
C8 C9 1.400(7) . ?
C9 C10 1.378(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.415(7) . ?
C11 C19 1.377(6) . ?
C11 C12 1.451(6) . ?
C12 C13 1.345(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.450(6) . ?
C13 H13 0.9500 . ?
C14 C18 1.413(6) . ?
C14 C15 1.416(7) . ?
C15 C16 1.375(7) . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C20 1.501(7) . ?
C18 C19 1.481(7) . ?
C21 C26 1.391(7) . ?
C21 C22 1.403(7) . ?
C22 C23 1.366(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.352(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C25 H25 0.9500 . ?
C27 C28 1.490(6) . ?
C28 C29 1.406(6) . ?
C29 C30 1.368(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(6) . ?
C31 C39 1.423(6) . ?
C31 C32 1.434(7) . ?
C32 C33 1.335(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.434(7) . ?
C33 H33 0.9500 . ?
C34 C38 1.393(7) . ?
C34 C35 1.401(6) . ?
C35 C36 1.417(7) . ?
C36 C37 1.384(7) . ?
C36 H36 0.9500 . ?
C37 C40 1.505(7) . ?
C38 C39 1.460(6) . ?
C41 C42 1.382(6) . ?
C41 C46 1.396(7) . ?
C42 C43 1.349(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(7) . ?
C45 H45 0.9500 . ?
C47 C48 1.491(6) . ?
C48 C49 1.386(6) . ?
C49 C50 1.375(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(6) . ?
C51 C59 1.421(6) . ?
C51 C52 1.439(6) . ?
C52 C53 1.341(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.433(7) . ?
C53 H53 0.9500 . ?
C54 C58 1.384(7) . ?
C54 C55 1.426(7) . ?
C55 C56 1.373(8) . ?
C56 C57 1.395(8) . ?
C56 H56 0.9500 . ?
C57 C60 1.479(8) . ?
C58 C59 1.439(6) . ?
C61 C62 1.508(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.326(13) . ?
C62 C64 1.486(14) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.501(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C68 1.470(11) . ?
C66 C67 1.533(12) . ?
C66 H66 1.0000 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.507(7) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C72 1.514(9) . ?
C70 C71 1.553(8) . ?
C70 H70 1.0000 . ?
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 1.497(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C76 1.347(18) . ?
C74 C75 1.519(8) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.513(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.499(7) . ?
C78 C80 1.529(7) . ?
C78 H78 1.0000 . ?
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 C82 1.554(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C84 1.439(13) . ?
C82 C83 1.604(13) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86' 1.403(8) . ?
C85 C86 1.476(8) . ?
C85 C92' 1.521(10) . ?
C85 C92 1.551(10) . ?
C85 H85A 0.9601 . ?
C85 H85B 0.9600 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C87 H87A 0.9500 . ?
C88 C89 1.3900 . ?
C88 H88A 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89A 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90A 0.9500 . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C86' C87' 1.3900 . ?
C86' C91' 1.3900 . ?
C86' H85A 1.5118 . ?
C87' C88' 1.3900 . ?
C87' H87B 0.9500 . ?
C88' C89' 1.3900 . ?
C88' H88B 0.9500 . ?
C89' C90' 1.3900 . ?
C89' H89B 0.9500 . ?
C90' C91' 1.3900 . ?
C90' H90B 0.9500 . ?
C91' H91B 0.9500 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
O27 C93 1.439(6) . ?
O27 H27 0.8400 . ?
C93 C94 1.492(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O28 C95 1.432(9) . ?
O28 H28 0.8400 . ?
C95 C96 1.511(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O29 C97 1.456(10) . ?
O29 H29A 0.8400 . ?
C97 C98 1.522(10) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
