#------------------------------------------------------------------------------
#$Date: 2022-07-23 03:01:54 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710706.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_7710706
loop_
_publ_author_name
'Xing, Tian'
'Frese, Josef W. A.'
'Derbyshire, Max'
'Glenister, Mollie A.'
'Elsegood, Mark R. J.'
'Redshaw, Carl'
_publ_section_title
;
 Trinuclear zinc calix[4]arenes: synthesis, structure, and ring opening
 polymerization studies.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01496c
_journal_year                    2022
_chemical_formula_moiety         'C54 H76 O4, C2 H3 N'
_chemical_formula_sum            'C56 H79 N O4'
_chemical_formula_weight         830.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.3452(19)
_cell_angle_beta                 90.0311(13)
_cell_angle_gamma                99.536(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5697(2)
_cell_length_b                   17.7560(6)
_cell_length_c                   24.6362(3)
_cell_measurement_reflns_used    17862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.96
_cell_measurement_theta_min      3.56
_cell_volume                     4976.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58481
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.565
_diffrn_reflns_theta_min         2.531
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         26581
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2125P)²+6.4700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3162
_refine_ls_wR_factor_ref         0.3437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18806
_reflns_number_total             26581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01496c2.cif
_cod_data_source_block           LigandTriclinicdotMeCN
_cod_database_code               7710706
_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   0.921
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_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_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
O1 O 0.2906(3) 0.4294(2) 0.66450(14) 0.0296(8) Uani 1 1 d . . . . .
O2 O 0.3825(3) 0.4288(2) 0.56237(14) 0.0308(8) Uani 1 1 d . . . . .
H2 H 0.345348 0.430514 0.591602 0.046 Uiso 1 1 calc R U . . .
O3 O 0.6490(3) 0.4370(2) 0.59363(14) 0.0294(8) Uani 1 1 d . . . . .
O4 O 0.5466(3) 0.4187(2) 0.69278(15) 0.0321(9) Uani 1 1 d . . . . .
H4 H 0.582943 0.421808 0.663322 0.048 Uiso 1 1 calc R U . . .
C1 C 0.2343(5) 0.3537(3) 0.6720(2) 0.0240(12) Uani 1 1 d . . . . .
C2 C 0.2669(5) 0.3170(3) 0.7160(2) 0.0278(12) Uani 1 1 d . . . . .
C3 C 0.2130(5) 0.2433(3) 0.7207(2) 0.0286(12) Uani 1 1 d . . . . .
H3 H 0.233687 0.217814 0.750853 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1288(5) 0.2032(3) 0.6834(2) 0.0302(12) Uani 1 1 d . . . . .
C5 C 0.1025(5) 0.2429(3) 0.6391(2) 0.0301(12) Uani 1 1 d . . . . .
H5 H 0.045205 0.217965 0.613182 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1568(5) 0.3171(3) 0.6317(2) 0.0257(11) Uani 1 1 d . . . . .
C7 C 0.0635(5) 0.1221(3) 0.6903(2) 0.0359(12) Uani 1 1 d . U . . .
C8 C -0.0623(6) 0.1295(4) 0.7092(4) 0.0589(19) Uani 1 1 d . U . . .
H8A H -0.058233 0.160101 0.744150 0.088 Uiso 1 1 calc R U . . .
H8B H -0.107135 0.078433 0.713305 0.088 Uiso 1 1 calc R U . . .
H8C H -0.100991 0.154701 0.681979 0.088 Uiso 1 1 calc R U . . .
C9 C 0.0577(7) 0.0720(4) 0.6367(3) 0.0506(16) Uani 1 1 d . U . . .
H9A H 0.014707 0.094144 0.609316 0.076 Uiso 1 1 calc R U . . .
H9B H 0.017250 0.020293 0.642436 0.076 Uiso 1 1 calc R U . . .
H9C H 0.137323 0.069620 0.624003 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1192(6) 0.0821(3) 0.7344(3) 0.0296(12) Uani 1 1 d . U . . .
H10A H 0.201402 0.080512 0.725612 0.044 Uiso 1 1 calc R U . . .
H10B H 0.076735 0.029709 0.735822 0.044 Uiso 1 1 calc R U . . .
H10C H 0.114883 0.110485 0.769816 0.044 Uiso 1 1 calc R U . . .
C11 C 0.1372(5) 0.3527(3) 0.5785(2) 0.0262(13) Uani 1 1 d . . . . .
H11A H 0.054831 0.336636 0.566042 0.031 Uiso 1 1 calc R U . . .
H11B H 0.152389 0.409282 0.584522 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3374(5) 0.3644(3) 0.5311(2) 0.0252(11) Uani 1 1 d . . . . .
C13 C 0.2192(5) 0.3270(3) 0.5353(2) 0.0255(11) Uani 1 1 d . . . . .
C14 C 0.1794(5) 0.2618(3) 0.5012(2) 0.0269(12) Uani 1 1 d . . . . .
H14 H 0.101203 0.236277 0.504814 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2515(5) 0.2320(3) 0.46131(19) 0.0270(11) Uani 1 1 d . . . . .
C16 C 0.3650(5) 0.2715(3) 0.4582(2) 0.0286(12) Uani 1 1 d . . . . .
H16 H 0.415215 0.253544 0.431470 0.034 Uiso 1 1 calc R U . . .
C17 C 0.4091(4) 0.3358(3) 0.49225(19) 0.0247(11) Uani 1 1 d . . . . .
C18 C 0.2030(5) 0.1591(3) 0.4262(2) 0.0292(12) Uani 1 1 d . . . . .
C19 C 0.1510(6) 0.0957(4) 0.4619(3) 0.0422(16) Uani 1 1 d . . . . .
H19A H 0.211248 0.086359 0.487357 0.063 Uiso 1 1 calc R U . . .
H19B H 0.123255 0.048734 0.438888 0.063 Uiso 1 1 calc R U . . .
H19C H 0.085257 0.111421 0.482357 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1031(5) 0.1760(4) 0.3892(2) 0.0422(15) Uani 1 1 d . . . . .
H20A H 0.041769 0.193519 0.411916 0.063 Uiso 1 1 calc R U . . .
H20B H 0.069852 0.129237 0.367072 0.063 Uiso 1 1 calc R U . . .
H20C H 0.134700 0.215916 0.365316 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2956(5) 0.1314(3) 0.3893(2) 0.0352(13) Uani 1 1 d . . . . .
H21A H 0.330535 0.172742 0.367252 0.053 Uiso 1 1 calc R U . . .
H21B H 0.259093 0.087289 0.365292 0.053 Uiso 1 1 calc R U . . .
H21C H 0.356796 0.116210 0.411610 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5397(5) 0.3716(3) 0.4903(2) 0.0271(11) Uani 1 1 d . . . . .
H22A H 0.566673 0.368611 0.452163 0.032 Uiso 1 1 calc R U . . .
H22B H 0.549729 0.426375 0.503630 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6597(5) 0.3627(3) 0.5748(2) 0.0266(13) Uani 1 1 d . . . . .
C24 C 0.6135(5) 0.3303(3) 0.5250(2) 0.0260(11) Uani 1 1 d . . . . .
C25 C 0.6282(5) 0.2556(3) 0.5086(2) 0.0274(12) Uani 1 1 d . . . . .
H25 H 0.597428 0.233689 0.474133 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6862(5) 0.2119(3) 0.5406(2) 0.0277(11) Uani 1 1 d . . . . .
C27 C 0.7307(5) 0.2466(3) 0.5908(2) 0.0298(12) Uani 1 1 d . . . . .
H27 H 0.771087 0.218176 0.613363 0.036 Uiso 1 1 calc R U . . .
C28 C 0.7185(5) 0.3206(3) 0.6093(2) 0.0253(11) Uani 1 1 d . . . . .
C29 C 0.7019(5) 0.1301(4) 0.5225(2) 0.0358(13) Uani 1 1 d . . . . .
C30 C 0.6170(8) 0.0945(4) 0.4764(3) 0.058(2) Uani 1 1 d . . . . .
H30A H 0.537251 0.101801 0.486060 0.087 Uiso 1 1 calc R U . . .
H30B H 0.619694 0.039558 0.470677 0.087 Uiso 1 1 calc R U . . .
H30C H 0.639635 0.119192 0.442862 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8291(7) 0.1307(4) 0.5036(3) 0.0572(19) Uani 1 1 d . . . . .
H31A H 0.843386 0.160806 0.471800 0.086 Uiso 1 1 calc R U . . .
H31B H 0.841200 0.078067 0.493800 0.086 Uiso 1 1 calc R U . . .
H31C H 0.883396 0.153599 0.533121 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6795(7) 0.0779(4) 0.5693(2) 0.0450(15) Uani 1 1 d . . . . .
H32A H 0.739329 0.094567 0.597830 0.067 Uiso 1 1 calc R U . . .
H32B H 0.683038 0.025014 0.555789 0.067 Uiso 1 1 calc R U . . .
H32C H 0.601778 0.080742 0.584332 0.067 Uiso 1 1 calc R U . . .
C33 C 0.7518(5) 0.3482(3) 0.6671(2) 0.0274(13) Uani 1 1 d . . . . .
H33A H 0.826624 0.331709 0.676252 0.033 Uiso 1 1 calc R U . . .
H33B H 0.764746 0.404936 0.670503 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5613(5) 0.3531(3) 0.7153(2) 0.0274(11) Uani 1 1 d . . . . .
C35 C 0.6611(5) 0.3189(3) 0.70665(19) 0.0245(11) Uani 1 1 d . . . . .
C36 C 0.6713(5) 0.2528(3) 0.7313(2) 0.0303(13) Uani 1 1 d . . . . .
H36 H 0.738738 0.229579 0.724710 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5820(5) 0.2186(3) 0.7665(2) 0.0315(12) Uani 1 1 d . . . . .
C38 C 0.4868(5) 0.2561(3) 0.7752(2) 0.0307(12) Uani 1 1 d . . . . .
H38 H 0.427836 0.235788 0.799385 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4733(5) 0.3214(3) 0.75035(19) 0.0264(11) Uani 1 1 d . . . . .
C40 C 0.5948(5) 0.1444(3) 0.7908(2) 0.0354(12) Uani 1 1 d . U . . .
C41 C 0.6084(6) 0.0830(3) 0.7437(3) 0.0333(13) Uani 1 1 d . U . . .
H41A H 0.540292 0.076357 0.719034 0.050 Uiso 1 1 calc R U . . .
H41B H 0.613510 0.034136 0.758817 0.050 Uiso 1 1 calc R U . . .
H41C H 0.679815 0.099745 0.723495 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7057(6) 0.1573(4) 0.8271(3) 0.0448(14) Uani 1 1 d . U . . .
H42A H 0.773105 0.180210 0.806420 0.067 Uiso 1 1 calc R U . . .
H42B H 0.719689 0.108060 0.838992 0.067 Uiso 1 1 calc R U . . .
H42C H 0.694967 0.191705 0.859029 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4880(6) 0.1147(4) 0.8251(3) 0.0464(15) Uani 1 1 d . U . . .
H43A H 0.483605 0.150859 0.856816 0.070 Uiso 1 1 calc R U . . .
H43B H 0.496000 0.064565 0.837278 0.070 Uiso 1 1 calc R U . . .
H43C H 0.416364 0.109909 0.802936 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3625(5) 0.3556(3) 0.7574(2) 0.0312(12) Uani 1 1 d . . . . .
H44A H 0.380285 0.411168 0.752470 0.037 Uiso 1 1 calc R U . . .
H44B H 0.333169 0.349297 0.794776 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2315(6) 0.4899(3) 0.6866(2) 0.0326(13) Uani 1 1 d . . . . .
H45A H 0.227834 0.489893 0.726792 0.039 Uiso 1 1 calc R U . . .
H45B H 0.150476 0.482863 0.671858 0.039 Uiso 1 1 calc R U . . .
C46 C 0.3010(5) 0.5643(3) 0.6704(2) 0.0324(12) Uani 1 1 d . . . . .
H46A H 0.259790 0.606934 0.683003 0.039 Uiso 1 1 calc R U . . .
H46B H 0.304901 0.562752 0.630234 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4251(5) 0.5800(3) 0.6941(2) 0.0309(12) Uani 1 1 d . . . . .
H47A H 0.421416 0.596281 0.733260 0.037 Uiso 1 1 calc R U . . .
H47B H 0.457364 0.531573 0.691060 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5068(6) 0.6391(5) 0.6675(3) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.473763 0.687245 0.669327 0.074 Uiso 1 1 calc R U . . .
H48B H 0.513620 0.622070 0.628625 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6286(7) 0.6552(5) 0.6937(3) 0.065(2) Uani 1 1 d . . . . .
H49A H 0.621529 0.662637 0.733331 0.098 Uiso 1 1 calc R U . . .
H49B H 0.673392 0.701512 0.680041 0.098 Uiso 1 1 calc R U . . .
H49C H 0.669120 0.611679 0.684659 0.098 Uiso 1 1 calc R U . . .
C50 C 0.7252(5) 0.4978(3) 0.5688(2) 0.0309(12) Uani 1 1 d . . . . .
H50A H 0.691908 0.545654 0.574317 0.037 Uiso 1 1 calc R U . . .
H50B H 0.727663 0.484470 0.529083 0.037 Uiso 1 1 calc R U . . .
C51 C 0.8489(5) 0.5117(3) 0.5918(2) 0.0315(12) Uani 1 1 d . . . . .
H51A H 0.883308 0.464376 0.585427 0.038 Uiso 1 1 calc R U . . .
H51B H 0.846674 0.524020 0.631640 0.038 Uiso 1 1 calc R U . . .
C52 C 0.9262(5) 0.5771(3) 0.5659(2) 0.0341(13) Uani 1 1 d . . . . .
H52A H 0.891901 0.624384 0.572928 0.041 Uiso 1 1 calc R U . . .
H52B H 0.926266 0.565079 0.526041 0.041 Uiso 1 1 calc R U . . .
C53 C 1.0539(5) 0.5923(3) 0.5873(2) 0.0363(13) Uani 1 1 d . . . . .
H53A H 1.053930 0.602696 0.627404 0.044 Uiso 1 1 calc R U . . .
H53B H 1.089362 0.545769 0.579147 0.044 Uiso 1 1 calc R U . . .
C54 C 1.1286(6) 0.6594(4) 0.5626(3) 0.0489(17) Uani 1 1 d . . . . .
H54A H 1.125875 0.650722 0.522857 0.073 Uiso 1 1 calc R U . . .
H54B H 1.209806 0.664133 0.575566 0.073 Uiso 1 1 calc R U . . .
H54C H 1.098394 0.706619 0.573516 0.073 Uiso 1 1 calc R U . . .
O5 O 0.8274(3) 0.5702(2) 0.83578(14) 0.0292(8) Uani 1 1 d . U . . .
O6 O 0.9164(4) 0.5685(2) 0.93835(14) 0.0320(9) Uani 1 1 d . . . . .
H6 H 0.879835 0.567068 0.908739 0.048 Uiso 1 1 calc R U . . .
O7 O 1.1793(3) 0.5603(2) 0.90517(14) 0.0273(8) Uani 1 1 d . . . . .
O8 O 1.0861(4) 0.5811(2) 0.80627(15) 0.0351(9) Uani 1 1 d . . . . .
H8 H 1.126710 0.573985 0.833101 0.053 Uiso 1 1 calc R U . . .
C55 C 0.8151(5) 0.6428(3) 0.8293(2) 0.0212(11) Uani 1 1 d . U . . .
C56 C 0.8605(5) 0.6817(3) 0.7850(2) 0.0290(11) Uani 1 1 d . U . . .
C57 C 0.8445(5) 0.7576(3) 0.7811(2) 0.0276(12) Uani 1 1 d . . . . .
H57 H 0.878525 0.783884 0.751271 0.033 Uiso 1 1 calc R U . . .
C58 C 0.7808(5) 0.7966(3) 0.8189(2) 0.0286(11) Uani 1 1 d . . . . .
C59 C 0.7356(5) 0.7556(3) 0.86279(19) 0.0262(11) Uani 1 1 d . . . . .
H59 H 0.693549 0.780423 0.889887 0.031 Uiso 1 1 calc R U . . .
C60 C 0.7493(5) 0.6812(3) 0.8683(2) 0.0254(10) Uani 1 1 d . U . . .
C61 C 0.7577(5) 0.8766(3) 0.8129(2) 0.0335(12) Uani 1 1 d . . . . .
C62 C 0.8356(7) 0.9175(4) 0.7704(3) 0.0483(18) Uani 1 1 d . . . . .
H62A H 0.918071 0.918013 0.779646 0.072 Uiso 1 1 calc R U . . .
H62B H 0.820921 0.970201 0.769716 0.072 Uiso 1 1 calc R U . . .
H62C H 0.817576 0.890394 0.734412 0.072 Uiso 1 1 calc R U . . .
C63 C 0.6274(6) 0.8691(4) 0.7947(3) 0.0558(19) Uani 1 1 d . . . . .
H63A H 0.615884 0.840855 0.758858 0.084 Uiso 1 1 calc R U . . .
H63B H 0.607139 0.920289 0.792622 0.084 Uiso 1 1 calc R U . . .
H63C H 0.576945 0.841521 0.821191 0.084 Uiso 1 1 calc R U . . .
C64 C 0.7761(6) 0.9262(3) 0.8667(3) 0.0455(15) Uani 1 1 d . . . . .
H64A H 0.721656 0.903632 0.893798 0.068 Uiso 1 1 calc R U . . .
H64B H 0.761420 0.977919 0.861094 0.068 Uiso 1 1 calc R U . . .
H64C H 0.856842 0.928975 0.879668 0.068 Uiso 1 1 calc R U . . .
C65 C 0.7169(5) 0.6437(3) 0.9217(2) 0.0240(12) Uani 1 1 d . . . . .
H65A H 0.640414 0.655863 0.934385 0.029 Uiso 1 1 calc R U . . .
H65B H 0.709257 0.587365 0.915256 0.029 Uiso 1 1 calc R U . . .
C66 C 0.9055(5) 0.6350(3) 0.9696(2) 0.0275(11) Uani 1 1 d . . . . .
C67 C 0.8103(5) 0.6726(3) 0.9649(2) 0.0258(11) Uani 1 1 d . . . . .
C68 C 0.8052(5) 0.7386(3) 0.9984(2) 0.0244(11) Uani 1 1 d . . . . .
H68 H 0.739528 0.763846 0.995236 0.029 Uiso 1 1 calc R U . . .
C69 C 0.8935(5) 0.7692(3) 1.0367(2) 0.0285(11) Uani 1 1 d . . . . .
C70 C 0.9873(4) 0.7289(3) 1.0410(2) 0.0258(11) Uani 1 1 d . . . . .
H70 H 1.047097 0.747322 1.067396 0.031 Uiso 1 1 calc R U . . .
C71 C 0.9960(5) 0.6629(3) 1.0080(2) 0.0274(11) Uani 1 1 d . . . . .
C72 C 0.8877(5) 0.8447(3) 1.0712(2) 0.0331(12) Uani 1 1 d . . . . .
C73 C 0.8801(7) 0.9072(4) 1.0328(3) 0.0432(16) Uani 1 1 d . . . . .
H73A H 0.875097 0.955417 1.054166 0.065 Uiso 1 1 calc R U . . .
H73B H 0.810132 0.892473 1.009466 0.065 Uiso 1 1 calc R U . . .
H73C H 0.950054 0.914005 1.010132 0.065 Uiso 1 1 calc R U . . .
C74 C 0.7767(6) 0.8339(4) 1.1066(3) 0.0454(16) Uani 1 1 d . . . . .
H74A H 0.773403 0.881243 1.129214 0.068 Uiso 1 1 calc R U . . .
H74B H 0.779465 0.791936 1.129960 0.068 Uiso 1 1 calc R U . . .
H74C H 0.706928 0.821553 1.082925 0.068 Uiso 1 1 calc R U . . .
C75 C 0.9933(5) 0.8699(4) 1.1090(3) 0.0393(14) Uani 1 1 d . . . . .
H75A H 1.065190 0.875259 1.087626 0.059 Uiso 1 1 calc R U . . .
H75B H 0.995907 0.831456 1.135321 0.059 Uiso 1 1 calc R U . . .
H75C H 0.986780 0.919198 1.128478 0.059 Uiso 1 1 calc R U . . .
C76 C 1.1042(5) 0.6258(3) 1.0096(2) 0.0259(11) Uani 1 1 d . . . . .
H76A H 1.084249 0.571197 0.996094 0.031 Uiso 1 1 calc R U . . .
H76B H 1.133060 0.628218 1.047590 0.031 Uiso 1 1 calc R U . . .
C77 C 1.2323(5) 0.6345(3) 0.9239(2) 0.0194(11) Uani 1 1 d . . . . .
C78 C 1.2008(5) 0.6665(3) 0.9742(2) 0.0264(11) Uani 1 1 d . . . . .
C79 C 1.2552(5) 0.7406(3) 0.9901(2) 0.0271(12) Uani 1 1 d . . . . .
H79 H 1.236285 0.762460 1.024707 0.033 Uiso 1 1 calc R U . . .
C80 C 1.3362(5) 0.7855(3) 0.9584(2) 0.0289(11) Uani 1 1 d . . . . .
C81 C 1.3605(5) 0.7505(3) 0.9083(2) 0.0262(11) Uani 1 1 d . . . . .
H81 H 1.414339 0.778701 0.885162 0.031 Uiso 1 1 calc R U . . .
C82 C 1.3099(5) 0.6766(3) 0.8904(2) 0.0281(12) Uani 1 1 d . . . . .
C83 C 1.3940(5) 0.8664(3) 0.9762(2) 0.0311(12) Uani 1 1 d . . . . .
C84 C 1.3269(9) 0.9044(4) 1.0201(4) 0.072(3) Uani 1 1 d . . . . .
H84A H 1.245123 0.900748 1.008310 0.108 Uiso 1 1 calc R U . . .
H84B H 1.362319 0.958400 1.026711 0.108 Uiso 1 1 calc R U . . .
H84C H 1.329763 0.878585 1.053764 0.108 Uiso 1 1 calc R U . . .
C85 C 1.5179(7) 0.8626(4) 0.9983(4) 0.066(2) Uani 1 1 d . . . . .
H85A H 1.511187 0.833320 1.030652 0.099 Uiso 1 1 calc R U . . .
H85B H 1.559403 0.914619 1.008029 0.099 Uiso 1 1 calc R U . . .
H85C H 1.561548 0.837460 0.970270 0.099 Uiso 1 1 calc R U . . .
C86 C 1.4094(8) 0.9178(4) 0.9287(3) 0.0565(19) Uani 1 1 d . . . . .
H86A H 1.459462 0.897203 0.901180 0.085 Uiso 1 1 calc R U . . .
H86B H 1.446012 0.969705 0.941954 0.085 Uiso 1 1 calc R U . . .
H86C H 1.332623 0.919417 0.912390 0.085 Uiso 1 1 calc R U . . .
C87 C 1.3305(5) 0.6454(3) 0.8317(2) 0.0171(10) Uani 1 1 d . . . . .
H87A H 1.414234 0.659250 0.822441 0.021 Uiso 1 1 calc R U . . .
H87B H 1.309567 0.588838 0.828373 0.021 Uiso 1 1 calc R U . . .
C88 C 1.1359(5) 0.6459(3) 0.7839(2) 0.0256(11) Uani 1 1 d . . . . .
C89 C 1.2541(5) 0.6802(3) 0.79267(19) 0.0261(11) Uani 1 1 d . . . . .
C90 C 1.2969(5) 0.7453(3) 0.7671(2) 0.0267(12) Uani 1 1 d . . . . .
H90 H 1.376445 0.768161 0.773409 0.032 Uiso 1 1 calc R U . . .
C91 C 1.2288(5) 0.7793(3) 0.7325(2) 0.0274(11) Uani 1 1 d . . . . .
C92 C 1.1124(5) 0.7436(3) 0.7238(2) 0.0274(11) Uani 1 1 d . . . . .
H92 H 1.064534 0.764549 0.699591 0.033 Uiso 1 1 calc R U . . .
C93 C 1.0636(5) 0.6778(3) 0.7495(2) 0.0276(11) Uani 1 1 d . . . . .
C94 C 1.2820(5) 0.8530(3) 0.7068(2) 0.0316(12) Uani 1 1 d . . . . .
C95 C 1.1939(5) 0.8810(3) 0.6698(2) 0.0394(14) Uani 1 1 d . . . . .
H95A H 1.226361 0.932362 0.659416 0.059 Uiso 1 1 calc R U . . .
H95B H 1.120599 0.882763 0.689401 0.059 Uiso 1 1 calc R U . . .
H95C H 1.178569 0.845797 0.637074 0.059 Uiso 1 1 calc R U . . .
C96 C 1.3887(5) 0.8403(4) 0.6724(2) 0.0413(14) Uani 1 1 d . . . . .
H96A H 1.447131 0.823349 0.695322 0.062 Uiso 1 1 calc R U . . .
H96B H 1.422917 0.888430 0.657325 0.062 Uiso 1 1 calc R U . . .
H96C H 1.364038 0.801167 0.642616 0.062 Uiso 1 1 calc R U . . .
C97 C 1.3219(7) 0.9165(4) 0.7514(3) 0.0445(16) Uani 1 1 d . . . . .
H97A H 1.384627 0.902321 0.773215 0.067 Uiso 1 1 calc R U . . .
H97B H 1.255586 0.923740 0.774822 0.067 Uiso 1 1 calc R U . . .
H97C H 1.351089 0.964328 0.734730 0.067 Uiso 1 1 calc R U . . .
C98 C 0.9349(5) 0.6445(3) 0.7432(2) 0.0282(12) Uani 1 1 d . . . . .
H98A H 0.924142 0.588784 0.747331 0.034 Uiso 1 1 calc R U . . .
H98B H 0.907840 0.651883 0.706143 0.034 Uiso 1 1 calc R U . . .
C99 C 0.7370(5) 0.5088(3) 0.8129(2) 0.0327(12) Uani 1 1 d . . . . .
H99A H 0.734870 0.508667 0.772750 0.039 Uiso 1 1 calc R U . . .
H99B H 0.659179 0.516214 0.826958 0.039 Uiso 1 1 calc R U . . .
C100 C 0.7661(5) 0.4353(3) 0.8293(2) 0.0299(12) Uani 1 1 d . . . . .
H10D H 0.702948 0.392900 0.816523 0.036 Uiso 1 1 calc R U . . .
H10E H 0.770329 0.436842 0.869516 0.036 Uiso 1 1 calc R U . . .
C101 C 0.8835(5) 0.4195(3) 0.8056(2) 0.0333(13) Uani 1 1 d . . . . .
H10F H 0.872428 0.404676 0.766131 0.040 Uiso 1 1 calc R U . . .
H10G H 0.941253 0.467474 0.809725 0.040 Uiso 1 1 calc R U . . .
C102 C 0.9326(7) 0.3581(5) 0.8317(3) 0.062(2) Uani 1 1 d . . . . .
H10H H 0.874396 0.310375 0.828093 0.074 Uiso 1 1 calc R U . . .
H10I H 0.945227 0.373392 0.870983 0.074 Uiso 1 1 calc R U . . .
C103 C 1.0472(7) 0.3421(5) 0.8073(3) 0.065(2) Uani 1 1 d . . . . .
H10J H 1.036509 0.329224 0.768028 0.098 Uiso 1 1 calc R U . . .
H10K H 1.071667 0.299097 0.824352 0.098 Uiso 1 1 calc R U . . .
H10L H 1.107551 0.387689 0.813748 0.098 Uiso 1 1 calc R U . . .
C104 C 1.2240(5) 0.4989(3) 0.9301(2) 0.0312(12) Uani 1 1 d . . . . .
H10M H 1.166509 0.450987 0.924073 0.037 Uiso 1 1 calc R U . . .
H10N H 1.232703 0.511714 0.969840 0.037 Uiso 1 1 calc R U . . .
C105 C 1.3419(6) 0.4856(3) 0.9069(2) 0.0352(13) Uani 1 1 d . . . . .
H10O H 1.333643 0.472789 0.867151 0.042 Uiso 1 1 calc R U . . .
H10P H 1.399914 0.533160 0.913205 0.042 Uiso 1 1 calc R U . . .
C106 C 1.3857(5) 0.4212(3) 0.9333(3) 0.0386(14) Uani 1 1 d . . . . .
H10Q H 1.393018 0.434005 0.973088 0.046 Uiso 1 1 calc R U . . .
H10R H 1.327443 0.373772 0.926898 0.046 Uiso 1 1 calc R U . . .
C107 C 1.5022(5) 0.4067(3) 0.9117(2) 0.0371(13) Uani 1 1 d . . . . .
H10S H 1.561397 0.453144 0.920106 0.044 Uiso 1 1 calc R U . . .
H10T H 1.496061 0.397091 0.871629 0.044 Uiso 1 1 calc R U . . .
C108 C 1.5437(6) 0.3391(4) 0.9354(3) 0.0519(18) Uani 1 1 d . . . . .
H10U H 1.546906 0.347158 0.975170 0.078 Uiso 1 1 calc R U . . .
H10V H 1.621933 0.334493 0.921689 0.078 Uiso 1 1 calc R U . . .
H10W H 1.489032 0.292052 0.924498 0.078 Uiso 1 1 calc R U . . .
N1 N 0.3771(7) 0.0687(4) 0.6332(4) 0.081(2) Uani 1 1 d . . . . .
C109 C 0.3883(6) 0.1302(4) 0.6220(3) 0.0453(15) Uani 1 1 d . . . . .
C110 C 0.4050(5) 0.2077(3) 0.6093(2) 0.0366(13) Uani 1 1 d . . . . .
H11C H 0.387233 0.239988 0.641199 0.055 Uiso 1 1 calc R U . . .
H11D H 0.352638 0.213048 0.579012 0.055 Uiso 1 1 calc R U . . .
H11E H 0.486530 0.223675 0.598789 0.055 Uiso 1 1 calc R U . . .
N2 N 1.1030(6) 0.9296(4) 0.8624(3) 0.0634(17) Uani 1 1 d . . . . .
C111 C 1.0828(6) 0.8684(4) 0.8748(3) 0.0394(14) Uani 1 1 d . . . . .
C112 C 1.0554(6) 0.7915(3) 0.8918(2) 0.0415(15) Uani 1 1 d . . . . .
H11F H 1.068338 0.792423 0.931191 0.062 Uiso 1 1 calc R U . . .
H11G H 1.106135 0.759263 0.872856 0.062 Uiso 1 1 calc R U . . .
H11H H 0.973234 0.770538 0.882951 0.062 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
C1 O1 C45 115.9(4) . . ?
C12 O2 H2 109.5 . . ?
C23 O3 C50 116.0(4) . . ?
C34 O4 H4 109.5 . . ?
C6 C1 C2 122.8(5) . . ?
C6 C1 O1 117.6(5) . . ?
C2 C1 O1 119.3(5) . . ?
C3 C2 C1 117.3(5) . . ?
C3 C2 C44 120.3(5) . . ?
C1 C2 C44 122.3(5) . . ?
C2 C3 C4 123.7(5) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 116.1(5) . . ?
C5 C4 C7 120.2(5) . . ?
C3 C4 C7 123.7(5) . . ?
C6 C5 C4 122.6(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C1 C6 C5 117.3(5) . . ?
C1 C6 C11 122.7(5) . . ?
C5 C6 C11 119.8(5) . . ?
C9 C7 C4 111.2(5) . . ?
C9 C7 C10 108.7(5) . . ?
C4 C7 C10 112.8(5) . . ?
C9 C7 C8 109.8(6) . . ?
C4 C7 C8 107.3(5) . . ?
C10 C7 C8 107.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 109.6(4) . . ?
C13 C11 H11A 109.8 . . ?
C6 C11 H11A 109.8 . . ?
C13 C11 H11B 109.8 . . ?
C6 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 C17 118.0(5) . . ?
O2 C12 C13 122.8(5) . . ?
C17 C12 C13 119.2(5) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 C11 118.6(5) . . ?
C12 C13 C11 122.2(5) . . ?
C13 C14 C15 122.3(5) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 116.2(5) . . ?
C16 C15 C18 124.3(5) . . ?
C14 C15 C18 119.5(5) . . ?
C15 C16 C17 123.3(5) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C12 C17 C16 119.8(5) . . ?
C12 C17 C22 119.7(5) . . ?
C16 C17 C22 120.3(5) . . ?
C19 C18 C21 109.7(5) . . ?
C19 C18 C15 110.4(5) . . ?
C21 C18 C15 112.3(5) . . ?
C19 C18 C20 107.9(5) . . ?
C21 C18 C20 107.6(4) . . ?
C15 C18 C20 108.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 110.8(4) . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 O3 121.8(5) . . ?
C24 C23 C28 121.0(5) . . ?
O3 C23 C28 117.1(5) . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C22 121.6(5) . . ?
C25 C24 C22 119.5(4) . . ?
C26 C25 C24 122.6(5) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 116.8(5) . . ?
C25 C26 C29 122.5(5) . . ?
C27 C26 C29 120.8(5) . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C23 117.8(5) . . ?
C27 C28 C33 118.9(5) . . ?
C23 C28 C33 122.7(5) . . ?
C26 C29 C30 112.3(5) . . ?
C26 C29 C32 111.2(5) . . ?
C30 C29 C32 106.7(5) . . ?
C26 C29 C31 108.9(5) . . ?
C30 C29 C31 109.5(6) . . ?
C32 C29 C31 108.2(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 112.8(5) . . ?
C35 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C35 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 C35 122.8(5) . . ?
O4 C34 C39 117.3(5) . . ?
C35 C34 C39 119.9(5) . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 C33 118.9(5) . . ?
C34 C35 C33 121.0(5) . . ?
C35 C36 C37 121.4(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 116.5(5) . . ?
C38 C37 C40 124.0(5) . . ?
C36 C37 C40 119.5(5) . . ?
C39 C38 C37 123.3(5) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C34 119.0(5) . . ?
C38 C39 C44 120.9(5) . . ?
C34 C39 C44 119.9(5) . . ?
C37 C40 C42 109.4(5) . . ?
C37 C40 C43 111.8(5) . . ?
C42 C40 C43 109.0(5) . . ?
C37 C40 C41 108.7(4) . . ?
C42 C40 C41 108.6(5) . . ?
C43 C40 C41 109.2(5) . . ?
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 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 C2 111.3(4) . . ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O1 C45 C46 107.0(5) . . ?
O1 C45 H45A 110.3 . . ?
C46 C45 H45A 110.3 . . ?
O1 C45 H45B 110.3 . . ?
C46 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 112.7(5) . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46B 109.0 . . ?
C47 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 114.7(5) . . ?
C48 C47 H47A 108.6 . . ?
C46 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
C46 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 C49 113.0(5) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 C51 112.9(4) . . ?
O3 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
O3 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.7(4) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 113.6(5) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 112.9(5) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 O5 C99 118.3(4) . . ?
C66 O6 H6 109.5 . . ?
C77 O7 C104 115.0(4) . . ?
C88 O8 H8 109.5 . . ?
O5 C55 C56 122.7(5) . . ?
O5 C55 C60 118.9(5) . . ?
C56 C55 C60 118.4(5) . . ?
C55 C56 C57 119.5(5) . . ?
C55 C56 C98 120.6(5) . . ?
C57 C56 C98 119.8(5) . . ?
C56 C57 C58 123.2(5) . . ?
C56 C57 H57 118.4 . . ?
C58 C57 H57 118.4 . . ?
C59 C58 C57 115.8(5) . . ?
C59 C58 C61 121.0(5) . . ?
C57 C58 C61 123.1(5) . . ?
C60 C59 C58 122.9(5) . . ?
C60 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
C59 C60 C55 120.1(5) . . ?
C59 C60 C65 120.6(5) . . ?
C55 C60 C65 118.2(5) . . ?
C58 C61 C62 112.7(5) . . ?
C58 C61 C64 111.8(5) . . ?
C62 C61 C64 107.9(5) . . ?
C58 C61 C63 106.8(5) . . ?
C62 C61 C63 108.9(5) . . ?
C64 C61 C63 108.7(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C60 110.2(4) . . ?
C67 C65 H65A 109.6 . . ?
C60 C65 H65A 109.6 . . ?
C67 C65 H65B 109.6 . . ?
C60 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
O6 C66 C67 122.9(5) . . ?
O6 C66 C71 116.5(5) . . ?
C67 C66 C71 120.7(5) . . ?
C66 C67 C68 119.2(5) . . ?
C66 C67 C65 119.7(5) . . ?
C68 C67 C65 121.0(5) . . ?
C67 C68 C69 122.4(5) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C70 116.8(5) . . ?
C68 C69 C72 120.9(5) . . ?
C70 C69 C72 122.3(5) . . ?
C71 C70 C69 122.6(5) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C70 C71 C66 118.3(5) . . ?
C70 C71 C76 121.1(5) . . ?
C66 C71 C76 120.4(5) . . ?
C75 C72 C73 109.0(5) . . ?
C75 C72 C69 113.1(5) . . ?
C73 C72 C69 108.5(5) . . ?
C75 C72 C74 107.9(4) . . ?
C73 C72 C74 109.2(5) . . ?
C69 C72 C74 109.0(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 C78 110.6(4) . . ?
C71 C76 H76A 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C78 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
C82 C77 C78 121.1(5) . . ?
C82 C77 O7 119.0(4) . . ?
C78 C77 O7 119.8(5) . . ?
C79 C78 C77 117.0(5) . . ?
C79 C78 C76 119.8(4) . . ?
C77 C78 C76 123.0(5) . . ?
C78 C79 C80 124.3(5) . . ?
C78 C79 H79 117.9 . . ?
C80 C79 H79 117.9 . . ?
C81 C80 C79 115.2(5) . . ?
C81 C80 C83 121.2(5) . . ?
C79 C80 C83 123.5(5) . . ?
C82 C81 C80 123.1(5) . . ?
C82 C81 H81 118.4 . . ?
C80 C81 H81 118.4 . . ?
C81 C82 C77 119.1(5) . . ?
C81 C82 C87 119.8(5) . . ?
C77 C82 C87 120.8(5) . . ?
C80 C83 C84 113.0(5) . . ?
C80 C83 C86 112.0(5) . . ?
C84 C83 C86 107.8(6) . . ?
C80 C83 C85 107.6(5) . . ?
C84 C83 C85 109.0(7) . . ?
C86 C83 C85 107.2(6) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C87 C82 108.6(4) . . ?
C89 C87 H87A 110.0 . . ?
C82 C87 H87A 110.0 . . ?
C89 C87 H87B 110.0 . . ?
C82 C87 H87B 110.0 . . ?
H87A C87 H87B 108.3 . . ?
O8 C88 C93 116.3(5) . . ?
O8 C88 C89 123.6(5) . . ?
C93 C88 C89 120.1(5) . . ?
C90 C89 C88 119.1(5) . . ?
C90 C89 C87 121.8(5) . . ?
C88 C89 C87 119.2(5) . . ?
C89 C90 C91 123.1(5) . . ?
C89 C90 H90 118.5 . . ?
C91 C90 H90 118.5 . . ?
C90 C91 C92 116.9(5) . . ?
C90 C91 C94 119.9(5) . . ?
C92 C91 C94 123.2(5) . . ?
C91 C92 C93 122.5(5) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C88 C93 C92 118.4(5) . . ?
C88 C93 C98 120.2(5) . . ?
C92 C93 C98 121.3(5) . . ?
C97 C94 C95 107.9(5) . . ?
C97 C94 C91 109.8(5) . . ?
C95 C94 C91 112.1(5) . . ?
C97 C94 C96 108.4(5) . . ?
C95 C94 C96 107.9(5) . . ?
C91 C94 C96 110.7(5) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 C56 112.1(4) . . ?
C93 C98 H98A 109.2 . . ?
C56 C98 H98A 109.2 . . ?
C93 C98 H98B 109.2 . . ?
C56 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
O5 C99 C100 107.7(4) . . ?
O5 C99 H99A 110.2 . . ?
C100 C99 H99A 110.2 . . ?
O5 C99 H99B 110.2 . . ?
C100 C99 H99B 110.2 . . ?
H99A C99 H99B 108.5 . . ?
C99 C100 C101 111.7(5) . . ?
C99 C100 H10D 109.3 . . ?
C101 C100 H10D 109.3 . . ?
C99 C100 H10E 109.3 . . ?
C101 C100 H10E 109.3 . . ?
H10D C100 H10E 107.9 . . ?
C102 C101 C100 114.1(5) . . ?
C102 C101 H10F 108.7 . . ?
C100 C101 H10F 108.7 . . ?
C102 C101 H10G 108.7 . . ?
C100 C101 H10G 108.7 . . ?
H10F C101 H10G 107.6 . . ?
C101 C102 C103 113.6(6) . . ?
C101 C102 H10H 108.8 . . ?
C103 C102 H10H 108.8 . . ?
C101 C102 H10I 108.8 . . ?
C103 C102 H10I 108.8 . . ?
H10H C102 H10I 107.7 . . ?
C102 C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O7 C104 C105 112.3(4) . . ?
O7 C104 H10M 109.2 . . ?
C105 C104 H10M 109.2 . . ?
O7 C104 H10N 109.2 . . ?
C105 C104 H10N 109.2 . . ?
H10M C104 H10N 107.9 . . ?
C106 C105 C104 111.1(5) . . ?
C106 C105 H10O 109.4 . . ?
C104 C105 H10O 109.4 . . ?
C106 C105 H10P 109.4 . . ?
C104 C105 H10P 109.4 . . ?
H10O C105 H10P 108.0 . . ?
C107 C106 C105 112.6(5) . . ?
C107 C106 H10Q 109.1 . . ?
C105 C106 H10Q 109.1 . . ?
C107 C106 H10R 109.1 . . ?
C105 C106 H10R 109.1 . . ?
H10Q C106 H10R 107.8 . . ?
C106 C107 C108 113.2(5) . . ?
C106 C107 H10S 108.9 . . ?
C108 C107 H10S 108.9 . . ?
C106 C107 H10T 108.9 . . ?
C108 C107 H10T 108.9 . . ?
H10S C107 H10T 107.8 . . ?
C107 C108 H10U 109.5 . . ?
C107 C108 H10V 109.5 . . ?
H10U C108 H10V 109.5 . . ?
C107 C108 H10W 109.5 . . ?
H10U C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
N1 C109 C110 178.3(9) . . ?
C109 C110 H11C 109.5 . . ?
C109 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
C109 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
N2 C111 C112 178.4(7) . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 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 C1 1.419(7) . ?
O1 C45 1.441(6) . ?
O2 C12 1.356(6) . ?
O2 H2 0.8400 . ?
O3 C23 1.390(7) . ?
O3 C50 1.450(6) . ?
O4 C34 1.363(6) . ?
O4 H4 0.8400 . ?
C1 C6 1.385(8) . ?
C1 C2 1.389(8) . ?
C2 C3 1.366(8) . ?
C2 C44 1.542(7) . ?
C3 C4 1.403(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(7) . ?
C4 C7 1.533(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.530(8) . ?
C7 C9 1.530(9) . ?
C7 C10 1.539(8) . ?
C7 C8 1.551(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.521(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.389(7) . ?
C12 C13 1.425(7) . ?
C13 C14 1.390(8) . ?
C14 C15 1.417(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(8) . ?
C15 C18 1.526(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.542(7) . ?
C18 C19 1.525(9) . ?
C18 C21 1.526(8) . ?
C18 C20 1.553(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.518(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(7) . ?
C23 C28 1.416(8) . ?
C24 C25 1.394(8) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(7) . ?
C26 C29 1.528(8) . ?
C27 C28 1.387(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.499(7) . ?
C29 C30 1.529(9) . ?
C29 C32 1.530(8) . ?
C29 C31 1.542(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.491(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.400(7) . ?
C34 C39 1.409(7) . ?
C35 C36 1.383(8) . ?
C36 C37 1.436(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(8) . ?
C37 C40 1.517(8) . ?
C38 C39 1.382(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.512(8) . ?
C40 C42 1.539(9) . ?
C40 C43 1.540(8) . ?
C40 C41 1.558(8) . ?
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 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.523(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.484(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.523(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.514(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.525(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.543(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O5 C55 1.341(6) . ?
O5 C99 1.459(6) . ?
O6 C66 1.384(6) . ?
O6 H6 0.8400 . ?
O7 C77 1.401(6) . ?
O7 C104 1.457(6) . ?
O8 C88 1.355(6) . ?
O8 H8 0.8400 . ?
C55 C56 1.392(8) . ?
C55 C60 1.429(7) . ?
C56 C57 1.400(8) . ?
C56 C98 1.525(7) . ?
C57 C58 1.403(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.401(7) . ?
C58 C61 1.506(8) . ?
C59 C60 1.374(7) . ?
C59 H59 0.9500 . ?
C60 C65 1.536(7) . ?
C61 C62 1.528(9) . ?
C61 C64 1.530(9) . ?
C61 C63 1.554(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
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 C67 1.516(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.389(8) . ?
C66 C71 1.412(8) . ?
C67 C68 1.390(7) . ?
C68 C69 1.402(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.404(7) . ?
C69 C72 1.542(8) . ?
C70 C71 1.392(7) . ?
C70 H70 0.9500 . ?
C71 C76 1.510(7) . ?
C72 C75 1.522(8) . ?
C72 C73 1.525(8) . ?
C72 C74 1.547(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.535(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.385(7) . ?
C77 C78 1.398(7) . ?
C78 C79 1.390(8) . ?
C79 C80 1.405(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(7) . ?
C80 C83 1.513(8) . ?
C81 C82 1.384(8) . ?
C81 H81 0.9500 . ?
C82 C87 1.542(7) . ?
C83 C84 1.514(9) . ?
C83 C86 1.532(8) . ?
C83 C85 1.546(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C89 1.536(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C93 1.403(7) . ?
C88 C89 1.411(7) . ?
C89 C90 1.378(8) . ?
C90 C91 1.395(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.400(8) . ?
C91 C94 1.534(7) . ?
C92 C93 1.405(8) . ?
C92 H92 0.9500 . ?
C93 C98 1.512(7) . ?
C94 C97 1.527(9) . ?
C94 C95 1.533(8) . ?
C94 C96 1.534(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.485(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.539(8) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.495(9) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.517(10) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 C105 1.527(8) . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
C105 C106 1.513(8) . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
C106 C107 1.503(8) . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C107 C108 1.518(8) . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C108 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
N1 C109 1.133(9) . ?
C109 C110 1.417(9) . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
N2 C111 1.138(8) . ?
C111 C112 1.444(9) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.84 1.91 2.732(5) 167.8 . yes
O4 H4 O3 0.84 1.90 2.734(5) 171.9 . yes
O6 H6 O5 0.84 1.90 2.732(5) 168.4 . yes
O8 H8 O7 0.84 1.92 2.739(5) 163.8 . yes
C47 H47B O4 0.99 2.40 3.390(7) 173.9 . yes
C101 H10G O8 0.99 2.41 3.390(7) 171.9 . yes
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
C45 O1 C1 C6 91.0(6) . . . . ?
C45 O1 C1 C2 -95.2(6) . . . . ?
C6 C1 C2 C3 -4.6(8) . . . . ?
O1 C1 C2 C3 -178.0(5) . . . . ?
C6 C1 C2 C44 173.6(5) . . . . ?
O1 C1 C2 C44 0.2(8) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C44 C2 C3 C4 -177.3(5) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C2 C3 C4 C7 -176.6(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C7 C4 C5 C6 178.3(5) . . . . ?
C2 C1 C6 C5 6.1(8) . . . . ?
O1 C1 C6 C5 179.6(5) . . . . ?
C2 C1 C6 C11 -169.0(5) . . . . ?
O1 C1 C6 C11 4.5(8) . . . . ?
C4 C5 C6 C1 -4.1(8) . . . . ?
C4 C5 C6 C11 171.2(5) . . . . ?
C5 C4 C7 C9 46.7(7) . . . . ?
C3 C4 C7 C9 -135.9(6) . . . . ?
C5 C4 C7 C10 169.2(5) . . . . ?
C3 C4 C7 C10 -13.4(8) . . . . ?
C5 C4 C7 C8 -73.3(7) . . . . ?
C3 C4 C7 C8 104.1(7) . . . . ?
C1 C6 C11 C13 92.4(6) . . . . ?
C5 C6 C11 C13 -82.6(6) . . . . ?
O2 C12 C13 C14 179.1(5) . . . . ?
C17 C12 C13 C14 1.6(7) . . . . ?
O2 C12 C13 C11 -5.2(8) . . . . ?
C17 C12 C13 C11 177.2(5) . . . . ?
C6 C11 C13 C14 92.0(6) . . . . ?
C6 C11 C13 C12 -83.7(6) . . . . ?
C12 C13 C14 C15 -1.7(8) . . . . ?
C11 C13 C14 C15 -177.5(5) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C18 178.5(5) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C18 C15 C16 C17 -177.0(5) . . . . ?
O2 C12 C17 C16 -177.9(5) . . . . ?
C13 C12 C17 C16 -0.2(7) . . . . ?
O2 C12 C17 C22 7.2(7) . . . . ?
C13 C12 C17 C22 -175.1(4) . . . . ?
C15 C16 C17 C12 -1.2(8) . . . . ?
C15 C16 C17 C22 173.7(5) . . . . ?
C16 C15 C18 C19 126.2(6) . . . . ?
C14 C15 C18 C19 -51.8(6) . . . . ?
C16 C15 C18 C21 3.3(7) . . . . ?
C14 C15 C18 C21 -174.7(5) . . . . ?
C16 C15 C18 C20 -115.7(6) . . . . ?
C14 C15 C18 C20 66.3(6) . . . . ?
C12 C17 C22 C24 91.4(6) . . . . ?
C16 C17 C22 C24 -83.6(6) . . . . ?
C50 O3 C23 C24 -75.7(7) . . . . ?
C50 O3 C23 C28 105.3(6) . . . . ?
O3 C23 C24 C25 179.6(5) . . . . ?
C28 C23 C24 C25 -1.5(8) . . . . ?
O3 C23 C24 C22 -5.2(8) . . . . ?
C28 C23 C24 C22 173.7(5) . . . . ?
C17 C22 C24 C23 -105.7(6) . . . . ?
C17 C22 C24 C25 69.5(6) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C22 C24 C25 C26 -174.4(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C24 C25 C26 C29 179.8(5) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C29 C26 C27 C28 -179.8(5) . . . . ?
C26 C27 C28 C23 -1.0(8) . . . . ?
C26 C27 C28 C33 170.3(5) . . . . ?
C24 C23 C28 C27 1.6(8) . . . . ?
O3 C23 C28 C27 -179.5(5) . . . . ?
C24 C23 C28 C33 -169.4(5) . . . . ?
O3 C23 C28 C33 9.6(8) . . . . ?
C25 C26 C29 C30 -18.0(8) . . . . ?
C27 C26 C29 C30 162.2(6) . . . . ?
C25 C26 C29 C32 -137.4(6) . . . . ?
C27 C26 C29 C32 42.7(7) . . . . ?
C25 C26 C29 C31 103.4(6) . . . . ?
C27 C26 C29 C31 -76.4(7) . . . . ?
C27 C28 C33 C35 -78.1(7) . . . . ?
C23 C28 C33 C35 92.7(6) . . . . ?
O4 C34 C35 C36 179.3(5) . . . . ?
C39 C34 C35 C36 1.9(7) . . . . ?
O4 C34 C35 C33 -6.7(8) . . . . ?
C39 C34 C35 C33 176.0(5) . . . . ?
C28 C33 C35 C36 93.9(6) . . . . ?
C28 C33 C35 C34 -80.3(6) . . . . ?
C34 C35 C36 C37 -0.9(8) . . . . ?
C33 C35 C36 C37 -175.1(5) . . . . ?
C35 C36 C37 C38 -1.2(8) . . . . ?
C35 C36 C37 C40 177.6(5) . . . . ?
C36 C37 C38 C39 2.4(8) . . . . ?
C40 C37 C38 C39 -176.4(5) . . . . ?
C37 C38 C39 C34 -1.5(8) . . . . ?
C37 C38 C39 C44 174.4(5) . . . . ?
O4 C34 C39 C38 -178.3(5) . . . . ?
C35 C34 C39 C38 -0.7(7) . . . . ?
O4 C34 C39 C44 5.8(7) . . . . ?
C35 C34 C39 C44 -176.6(4) . . . . ?
C38 C37 C40 C42 -119.5(6) . . . . ?
C36 C37 C40 C42 61.8(7) . . . . ?
C38 C37 C40 C43 1.4(8) . . . . ?
C36 C37 C40 C43 -177.3(5) . . . . ?
C38 C37 C40 C41 122.0(6) . . . . ?
C36 C37 C40 C41 -56.7(7) . . . . ?
C38 C39 C44 C2 -85.1(6) . . . . ?
C34 C39 C44 C2 90.7(6) . . . . ?
C3 C2 C44 C39 70.4(6) . . . . ?
C1 C2 C44 C39 -107.7(6) . . . . ?
C1 O1 C45 C46 -175.8(4) . . . . ?
O1 C45 C46 C47 -62.4(6) . . . . ?
C45 C46 C47 C48 163.4(6) . . . . ?
C46 C47 C48 C49 177.8(6) . . . . ?
C23 O3 C50 C51 -79.4(6) . . . . ?
O3 C50 C51 C52 -178.6(5) . . . . ?
C50 C51 C52 C53 -178.8(5) . . . . ?
C51 C52 C53 C54 -178.0(5) . . . . ?
C99 O5 C55 C56 -90.6(7) . . . . ?
C99 O5 C55 C60 87.2(6) . . . . ?
O5 C55 C56 C57 -179.8(5) . . . . ?
C60 C55 C56 C57 2.4(8) . . . . ?
O5 C55 C56 C98 -4.4(8) . . . . ?
C60 C55 C56 C98 177.8(5) . . . . ?
C55 C56 C57 C58 -2.3(8) . . . . ?
C98 C56 C57 C58 -177.7(5) . . . . ?
C56 C57 C58 C59 1.7(8) . . . . ?
C56 C57 C58 C61 -176.3(5) . . . . ?
C57 C58 C59 C60 -1.6(8) . . . . ?
C61 C58 C59 C60 176.5(5) . . . . ?
C58 C59 C60 C55 2.0(8) . . . . ?
C58 C59 C60 C65 169.4(5) . . . . ?
O5 C55 C60 C59 179.8(5) . . . . ?
C56 C55 C60 C59 -2.3(8) . . . . ?
O5 C55 C60 C65 12.1(7) . . . . ?
C56 C55 C60 C65 -170.1(5) . . . . ?
C59 C58 C61 C62 167.4(5) . . . . ?
C57 C58 C61 C62 -14.7(8) . . . . ?
C59 C58 C61 C64 45.7(7) . . . . ?
C57 C58 C61 C64 -136.4(6) . . . . ?
C59 C58 C61 C63 -73.1(7) . . . . ?
C57 C58 C61 C63 104.8(6) . . . . ?
C59 C60 C65 C67 -76.1(6) . . . . ?
C55 C60 C65 C67 91.6(6) . . . . ?
O6 C66 C67 C68 179.1(5) . . . . ?
C71 C66 C67 C68 0.4(7) . . . . ?
O6 C66 C67 C65 -4.1(7) . . . . ?
C71 C66 C67 C65 177.3(5) . . . . ?
C60 C65 C67 C66 -88.9(6) . . . . ?
C60 C65 C67 C68 87.9(6) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C65 C67 C68 C69 -176.3(5) . . . . ?
C67 C68 C69 C70 -1.7(7) . . . . ?
C67 C68 C69 C72 177.1(5) . . . . ?
C68 C69 C70 C71 2.1(8) . . . . ?
C72 C69 C70 C71 -176.6(5) . . . . ?
C69 C70 C71 C66 -1.3(8) . . . . ?
C69 C70 C71 C76 173.4(5) . . . . ?
O6 C66 C71 C70 -178.8(5) . . . . ?
C67 C66 C71 C70 -0.1(7) . . . . ?
O6 C66 C71 C76 6.5(7) . . . . ?
C67 C66 C71 C76 -174.8(5) . . . . ?
C68 C69 C72 C75 -178.2(5) . . . . ?
C70 C69 C72 C75 0.5(8) . . . . ?
C68 C69 C72 C73 -57.1(7) . . . . ?
C70 C69 C72 C73 121.6(6) . . . . ?
C68 C69 C72 C74 61.8(6) . . . . ?
C70 C69 C72 C74 -119.5(6) . . . . ?
C70 C71 C76 C78 -81.9(6) . . . . ?
C66 C71 C76 C78 92.7(5) . . . . ?
C104 O7 C77 C82 106.3(5) . . . . ?
C104 O7 C77 C78 -77.6(6) . . . . ?
C82 C77 C78 C79 -3.1(8) . . . . ?
O7 C77 C78 C79 -179.0(5) . . . . ?
C82 C77 C78 C76 172.3(5) . . . . ?
O7 C77 C78 C76 -3.7(7) . . . . ?
C71 C76 C78 C79 68.6(6) . . . . ?
C71 C76 C78 C77 -106.6(6) . . . . ?
C77 C78 C79 C80 1.8(8) . . . . ?
C76 C78 C79 C80 -173.7(5) . . . . ?
C78 C79 C80 C81 -0.1(8) . . . . ?
C78 C79 C80 C83 179.6(5) . . . . ?
C79 C80 C81 C82 -0.5(8) . . . . ?
C83 C80 C81 C82 179.8(5) . . . . ?
C80 C81 C82 C77 -0.7(8) . . . . ?
C80 C81 C82 C87 173.0(5) . . . . ?
C78 C77 C82 C81 2.6(8) . . . . ?
O7 C77 C82 C81 178.6(5) . . . . ?
C78 C77 C82 C87 -171.1(5) . . . . ?
O7 C77 C82 C87 5.0(7) . . . . ?
C81 C80 C83 C84 158.8(6) . . . . ?
C79 C80 C83 C84 -20.9(9) . . . . ?
C81 C80 C83 C86 36.9(8) . . . . ?
C79 C80 C83 C86 -142.9(6) . . . . ?
C81 C80 C83 C85 -80.8(7) . . . . ?
C79 C80 C83 C85 99.5(7) . . . . ?
C81 C82 C87 C89 -76.2(6) . . . . ?
C77 C82 C87 C89 97.4(6) . . . . ?
O8 C88 C89 C90 178.7(5) . . . . ?
C93 C88 C89 C90 0.2(7) . . . . ?
O8 C88 C89 C87 -3.0(7) . . . . ?
C93 C88 C89 C87 178.4(4) . . . . ?
C82 C87 C89 C90 94.3(6) . . . . ?
C82 C87 C89 C88 -83.8(5) . . . . ?
C88 C89 C90 C91 -0.3(8) . . . . ?
C87 C89 C90 C91 -178.5(5) . . . . ?
C89 C90 C91 C92 -0.7(8) . . . . ?
C89 C90 C91 C94 178.4(5) . . . . ?
C90 C91 C92 C93 1.8(8) . . . . ?
C94 C91 C92 C93 -177.3(5) . . . . ?
O8 C88 C93 C92 -177.8(4) . . . . ?
C89 C88 C93 C92 0.8(7) . . . . ?
O8 C88 C93 C98 5.7(7) . . . . ?
C89 C88 C93 C98 -175.6(4) . . . . ?
C91 C92 C93 C88 -1.9(8) . . . . ?
C91 C92 C93 C98 174.5(5) . . . . ?
C90 C91 C94 C97 -60.5(7) . . . . ?
C92 C91 C94 C97 118.5(6) . . . . ?
C90 C91 C94 C95 179.6(5) . . . . ?
C92 C91 C94 C95 -1.4(7) . . . . ?
C90 C91 C94 C96 59.1(6) . . . . ?
C92 C91 C94 C96 -121.8(6) . . . . ?
C88 C93 C98 C56 89.6(6) . . . . ?
C92 C93 C98 C56 -86.8(6) . . . . ?
C55 C56 C98 C93 -105.2(6) . . . . ?
C57 C56 C98 C93 70.2(6) . . . . ?
C55 O5 C99 C100 -175.6(4) . . . . ?
O5 C99 C100 C101 -63.0(6) . . . . ?
C99 C100 C101 C102 164.9(6) . . . . ?
C100 C101 C102 C103 179.0(6) . . . . ?
C77 O7 C104 C105 -77.2(5) . . . . ?
O7 C104 C105 C106 -179.6(5) . . . . ?
C104 C105 C106 C107 -179.7(5) . . . . ?
C105 C106 C107 C108 -176.6(6) . . . . ?
