#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/00/7150024.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_7150024
loop_
_publ_author_name
'Danila, Crenguta'
'Bolte, Michael'
'Böhmer, Volker'
_publ_section_title
;
 1,3-Alternate calix[4]arenes, selectively functionalized by amino
 groups.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              172
_journal_page_last               184
_journal_paper_doi               10.1039/b414173c
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C64 H64 N4 O12'
_chemical_formula_weight         1081.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.993(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7651(15)
_cell_length_b                   29.395(3)
_cell_length_c                   24.507(2)
_cell_measurement_reflns_used    12639
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.0
_cell_volume                     12011.3(19)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1289
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61211
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.3033
_reflns_number_gt                3770
_reflns_number_total             11107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414173c.txt
_cod_data_source_block           boeh3n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7150024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1348(5) 0.6578(2) 0.5036(3) 0.0692(18) Uani 1 1 d . . .
H1A H 0.0889 0.6728 0.5185 0.083 Uiso 1 1 calc R . .
H1B H 0.1298 0.6630 0.4635 0.083 Uiso 1 1 calc R . .
C11 C 0.1320(4) 0.60722(19) 0.5148(3) 0.0622(16) Uani 1 1 d . . .
C12 C 0.1899(4) 0.5771(2) 0.4967(2) 0.0603(15) Uani 1 1 d . . .
C13 C 0.1954(4) 0.53226(18) 0.5136(2) 0.0553(15) Uani 1 1 d . . .
C14 C 0.1374(4) 0.5159(2) 0.5457(2) 0.0595(16) Uani 1 1 d . . .
H14 H 0.1400 0.4850 0.5568 0.071 Uiso 1 1 calc R . .
C15 C 0.0766(4) 0.5427(2) 0.5622(3) 0.0611(16) Uani 1 1 d . . .
C16 C 0.0769(4) 0.5888(2) 0.5466(3) 0.0692(18) Uani 1 1 d . . .
H16 H 0.0370 0.6082 0.5586 0.083 Uiso 1 1 calc R . .
C17 C 0.0140(4) 0.5255(2) 0.5977(3) 0.0666(17) Uani 1 1 d . . .
C171 C -0.0684(4) 0.5462(3) 0.5807(3) 0.079(2) Uani 1 1 d . . .
H17A H -0.1072 0.5344 0.6044 0.119 Uiso 1 1 calc R . .
H17B H -0.0857 0.5382 0.5425 0.119 Uiso 1 1 calc R . .
H17C H -0.0652 0.5794 0.5843 0.119 Uiso 1 1 calc R . .
C172 C 0.0420(5) 0.5376(3) 0.6577(3) 0.093(2) Uani 1 1 d . . .
H17D H 0.0024 0.5269 0.6815 0.139 Uiso 1 1 calc R . .
H17E H 0.0478 0.5707 0.6613 0.139 Uiso 1 1 calc R . .
H17F H 0.0938 0.5231 0.6687 0.139 Uiso 1 1 calc R . .
C173 C 0.0046(5) 0.4731(2) 0.5933(3) 0.079(2) Uani 1 1 d . . .
H17G H -0.0362 0.4630 0.6165 0.119 Uiso 1 1 calc R . .
H17H H 0.0559 0.4585 0.6055 0.119 Uiso 1 1 calc R . .
H17I H -0.0119 0.4647 0.5551 0.119 Uiso 1 1 calc R . .
O12 O 0.2455(3) 0.59405(13) 0.46213(16) 0.0608(11) Uani 1 1 d . . .
C121 C 0.2166(4) 0.5921(2) 0.4046(3) 0.0691(18) Uani 1 1 d . . .
H12A H 0.1677 0.6110 0.3972 0.083 Uiso 1 1 calc R . .
H12B H 0.2030 0.5604 0.3938 0.083 Uiso 1 1 calc R . .
C122 C 0.2814(5) 0.6097(2) 0.3723(3) 0.0693(18) Uani 1 1 d . . .
H12C H 0.3282 0.5890 0.3769 0.083 Uiso 1 1 calc R . .
H12D H 0.2990 0.6401 0.3861 0.083 Uiso 1 1 calc R . .
C123 C 0.2505(5) 0.6130(2) 0.3119(3) 0.0753(19) Uani 1 1 d . . .
H22E H 0.2329 0.5824 0.2987 0.090 Uiso 1 1 calc R . .
H22F H 0.2030 0.6332 0.3080 0.090 Uiso 1 1 calc R . .
N123 N 0.3093(4) 0.63009(18) 0.2775(2) 0.0709(15) Uani 1 1 d . . .
C181 C 0.3629(4) 0.6021(2) 0.2530(3) 0.0643(17) Uani 1 1 d . . .
O181 O 0.3716(3) 0.56177(15) 0.26219(19) 0.0747(13) Uani 1 1 d . . .
C182 C 0.4033(4) 0.6313(2) 0.2155(3) 0.0629(16) Uani 1 1 d . . .
C183 C 0.4600(4) 0.6208(2) 0.1802(3) 0.0676(18) Uani 1 1 d . . .
H183 H 0.4780 0.5905 0.1765 0.081 Uiso 1 1 calc R . .
C184 C 0.4898(5) 0.6562(2) 0.1502(3) 0.076(2) Uani 1 1 d . . .
H184 H 0.5286 0.6501 0.1256 0.092 Uiso 1 1 calc R . .
C185 C 0.4627(6) 0.6999(3) 0.1564(3) 0.092(3) Uani 1 1 d . . .
H185 H 0.4840 0.7237 0.1361 0.111 Uiso 1 1 calc R . .
C186 C 0.4055(5) 0.7102(2) 0.1913(3) 0.084(2) Uani 1 1 d . . .
H186 H 0.3876 0.7405 0.1952 0.101 Uiso 1 1 calc R . .
C187 C 0.3751(4) 0.6751(2) 0.2203(3) 0.0689(18) Uani 1 1 d . . .
C188 C 0.3148(5) 0.6748(2) 0.2594(3) 0.076(2) Uani 1 1 d . . .
O188 O 0.2730(4) 0.70504(19) 0.2737(3) 0.1088(19) Uani 1 1 d . . .
C2 C 0.2644(4) 0.50249(19) 0.5000(2) 0.0573(15) Uani 1 1 d . . .
H2A H 0.2566 0.4713 0.5137 0.069 Uiso 1 1 calc R . .
H2B H 0.2644 0.5008 0.4596 0.069 Uiso 1 1 calc R . .
C21 C 0.3442(4) 0.52045(17) 0.5250(2) 0.0521(14) Uani 1 1 d . . .
C22 C 0.3631(4) 0.52185(18) 0.5818(2) 0.0529(14) Uani 1 1 d . . .
C23 C 0.4351(4) 0.53981(18) 0.6067(2) 0.0548(15) Uani 1 1 d . . .
C24 C 0.4904(4) 0.55668(18) 0.5726(2) 0.0576(15) Uani 1 1 d . . .
H24 H 0.5399 0.5694 0.5877 0.069 Uiso 1 1 calc R . .
C25 C 0.4713(4) 0.55438(17) 0.5167(2) 0.0540(15) Uani 1 1 d . . .
C26 C 0.4005(4) 0.53683(17) 0.4925(3) 0.0552(15) Uani 1 1 d . . .
H26 H 0.3901 0.5359 0.4537 0.066 Uiso 1 1 calc R . .
N25 N 0.5313(4) 0.57087(17) 0.4816(3) 0.0687(15) Uani 1 1 d . . .
O251 O 0.5132(3) 0.56958(17) 0.4311(2) 0.0844(14) Uani 1 1 d . . .
O252 O 0.5969(4) 0.58408(17) 0.5035(2) 0.0862(15) Uani 1 1 d . . .
O22 O 0.3065(3) 0.50587(11) 0.61429(16) 0.0566(10) Uani 1 1 d . . .
C221 C 0.3152(5) 0.45818(19) 0.6291(3) 0.0682(18) Uani 1 1 d . . .
H21A H 0.3637 0.4539 0.6553 0.082 Uiso 1 1 calc R . .
H21B H 0.3212 0.4397 0.5960 0.082 Uiso 1 1 calc R . .
C222 C 0.2439(4) 0.4434(2) 0.6543(3) 0.0683(18) Uani 1 1 d . . .
H222 H 0.2201 0.4645 0.6771 0.082 Uiso 1 1 calc R . .
C223 C 0.2114(5) 0.4038(3) 0.6476(4) 0.096(3) Uani 1 1 d . . .
H22A H 0.2336 0.3818 0.6251 0.116 Uiso 1 1 calc R . .
H22B H 0.1651 0.3965 0.6653 0.116 Uiso 1 1 calc R . .
C3 C 0.4534(4) 0.54427(19) 0.6691(2) 0.0575(15) Uani 1 1 d . . .
H3A H 0.4491 0.5139 0.6860 0.069 Uiso 1 1 calc R . .
H3B H 0.5093 0.5550 0.6777 0.069 Uiso 1 1 calc R . .
C31 C 0.3978(4) 0.57666(17) 0.6941(2) 0.0558(15) Uani 1 1 d . . .
C32 C 0.3935(4) 0.62238(18) 0.6784(2) 0.0555(15) Uani 1 1 d . . .
C33 C 0.3348(4) 0.65091(19) 0.6953(2) 0.0591(16) Uani 1 1 d . . .
C34 C 0.2849(4) 0.63385(18) 0.7325(2) 0.0585(15) Uani 1 1 d . . .
H34 H 0.2453 0.6533 0.7450 0.070 Uiso 1 1 calc R . .
C35 C 0.2909(4) 0.58943(19) 0.7520(2) 0.0576(15) Uani 1 1 d . . .
C36 C 0.3455(4) 0.56166(19) 0.7315(2) 0.0573(15) Uani 1 1 d . . .
H36 H 0.3484 0.5308 0.7429 0.069 Uiso 1 1 calc R . .
C37 C 0.2376(4) 0.57247(19) 0.7959(2) 0.0619(16) Uani 1 1 d . . .
C371 C 0.2131(6) 0.5229(2) 0.7858(4) 0.109(3) Uani 1 1 d . . .
H37A H 0.1825 0.5201 0.7497 0.163 Uiso 1 1 calc R . .
H37B H 0.1799 0.5129 0.8142 0.163 Uiso 1 1 calc R . .
H37C H 0.2613 0.5038 0.7871 0.163 Uiso 1 1 calc R . .
C372 C 0.1582(6) 0.5991(3) 0.7933(4) 0.115(3) Uani 1 1 d . . .
H37D H 0.1285 0.5952 0.7570 0.173 Uiso 1 1 calc R . .
H37E H 0.1696 0.6315 0.7997 0.173 Uiso 1 1 calc R . .
H37F H 0.1260 0.5877 0.8215 0.173 Uiso 1 1 calc R . .
C373 C 0.2839(7) 0.5783(4) 0.8515(3) 0.138(5) Uani 1 1 d . . .
H37G H 0.2979 0.6105 0.8573 0.207 Uiso 1 1 calc R . .
H37H H 0.3330 0.5601 0.8536 0.207 Uiso 1 1 calc R . .
H37I H 0.2508 0.5683 0.8800 0.207 Uiso 1 1 calc R . .
O32 O 0.4482(3) 0.63900(12) 0.64431(16) 0.0582(10) Uani 1 1 d . . .
C321 C 0.5167(4) 0.6598(2) 0.6741(3) 0.0697(18) Uani 1 1 d . . .
H32A H 0.5488 0.6365 0.6957 0.084 Uiso 1 1 calc R . .
H32B H 0.4991 0.6828 0.6998 0.084 Uiso 1 1 calc R . .
C322 C 0.5673(4) 0.68228(19) 0.6340(3) 0.0636(17) Uani 1 1 d . . .
H32C H 0.5985 0.6588 0.6166 0.076 Uiso 1 1 calc R . .
H32D H 0.5318 0.6976 0.6048 0.076 Uiso 1 1 calc R . .
C323 C 0.6238(6) 0.7165(3) 0.6624(3) 0.094(3) Uani 1 1 d . . .
H32E H 0.5940 0.7360 0.6862 0.113 Uiso 1 1 calc R . .
H32F H 0.6661 0.7004 0.6861 0.113 Uiso 1 1 calc R . .
N323 N 0.6618(6) 0.7455(2) 0.6232(3) 0.102(2) Uani 1 1 d . . .
C381 C 0.6249(11) 0.7816(4) 0.5958(5) 0.136(5) Uani 1 1 d . . .
O381 O 0.5598(7) 0.7957(3) 0.6022(4) 0.146(4) Uani 1 1 d . . .
C382 C 0.6833(11) 0.8009(4) 0.5599(5) 0.139(6) Uani 1 1 d . . .
C383 C 0.6753(14) 0.8364(4) 0.5235(5) 0.216(11) Uani 1 1 d . . .
H383 H 0.6246 0.8508 0.5163 0.260 Uiso 1 1 calc R . .
C384 C 0.733(2) 0.8504(8) 0.4994(12) 0.27(2) Uani 1 1 d . . .
H384 H 0.7281 0.8778 0.4789 0.318 Uiso 1 1 calc R . .
C385 C 0.7975(19) 0.8273(7) 0.5029(6) 0.28(2) Uani 1 1 d . . .
H385 H 0.8363 0.8365 0.4796 0.340 Uiso 1 1 calc R . .
C386 C 0.8219(10) 0.7832(5) 0.5435(4) 0.171(6) Uani 1 1 d . . .
H386 H 0.8712 0.7671 0.5481 0.206 Uiso 1 1 calc R . .
C387 C 0.7511(11) 0.7752(5) 0.5697(4) 0.156(6) Uani 1 1 d . . .
C388 C 0.7410(9) 0.7378(4) 0.6091(4) 0.111(4) Uani 1 1 d . . .
O388 O 0.7845(5) 0.7094(3) 0.6287(3) 0.139(3) Uani 1 1 d . . .
C4 C 0.3226(4) 0.69919(18) 0.6731(2) 0.0637(17) Uani 1 1 d . . .
H4A H 0.3723 0.7170 0.6825 0.076 Uiso 1 1 calc R . .
H4B H 0.2790 0.7140 0.6908 0.076 Uiso 1 1 calc R . .
C41 C 0.3016(4) 0.69967(18) 0.6108(3) 0.0620(17) Uani 1 1 d . . .
C42 C 0.2293(4) 0.68327(19) 0.5865(3) 0.0631(17) Uani 1 1 d . . .
C43 C 0.2124(4) 0.67897(19) 0.5294(3) 0.0638(17) Uani 1 1 d . . .
C44 C 0.2722(5) 0.6924(2) 0.4963(3) 0.0671(18) Uani 1 1 d . . .
H44 H 0.2632 0.6900 0.4575 0.081 Uiso 1 1 calc R . .
C45 C 0.3425(5) 0.7086(2) 0.5206(3) 0.0648(17) Uani 1 1 d . . .
C46 C 0.3585(4) 0.71359(19) 0.5764(3) 0.0650(17) Uani 1 1 d . . .
H46 H 0.4079 0.7264 0.5916 0.078 Uiso 1 1 calc R . .
N45 N 0.4053(5) 0.7196(2) 0.4858(3) 0.0771(17) Uani 1 1 d . . .
O451 O 0.4676(4) 0.7372(2) 0.5068(2) 0.0960(17) Uani 1 1 d . . .
O452 O 0.3940(4) 0.70932(18) 0.4371(2) 0.1004(18) Uani 1 1 d . . .
O42 O 0.1724(3) 0.66746(13) 0.61919(18) 0.0707(12) Uani 1 1 d . . .
C421 C 0.1189(6) 0.7014(3) 0.6375(4) 0.100(3) Uani 1 1 d . . .
H42A H 0.1497 0.7218 0.6641 0.120 Uiso 1 1 calc R . .
H42B H 0.0975 0.7201 0.6057 0.120 Uiso 1 1 calc R . .
C422 C 0.0578(9) 0.6838(4) 0.6609(8) 0.204(8) Uani 1 1 d . . .
H422 H 0.0835 0.6677 0.6914 0.244 Uiso 1 1 calc R . .
C423 C -0.0106(9) 0.6772(3) 0.6643(8) 0.202(8) Uani 1 1 d . . .
H42C H -0.0499 0.6899 0.6380 0.243 Uiso 1 1 calc R . .
H42D H -0.0265 0.6592 0.6935 0.243 Uiso 1 1 calc R . .
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
C11 C1 C43 111.7(5) . . ?
C11 C1 H1A 109.3 . . ?
C43 C1 H1A 109.3 . . ?
C11 C1 H1B 109.3 . . ?
C43 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C16 C11 C12 116.9(6) . . ?
C16 C11 C1 121.6(6) . . ?
C12 C11 C1 121.3(6) . . ?
C13 C12 O12 119.3(5) . . ?
C13 C12 C11 121.8(6) . . ?
O12 C12 C11 118.9(5) . . ?
C12 C13 C14 117.9(6) . . ?
C12 C13 C2 120.8(5) . . ?
C14 C13 C2 121.2(5) . . ?
C15 C14 C13 123.2(6) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 116.4(6) . . ?
C14 C15 C17 123.6(6) . . ?
C16 C15 C17 119.9(6) . . ?
C11 C16 C15 123.6(6) . . ?
C11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C15 C17 C171 111.7(6) . . ?
C15 C17 C172 108.1(6) . . ?
C171 C17 C172 110.1(6) . . ?
C15 C17 C173 111.2(5) . . ?
C171 C17 C173 107.2(6) . . ?
C172 C17 C173 108.4(6) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C17 C173 H17G 109.5 . . ?
C17 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C17 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C12 O12 C121 113.4(5) . . ?
O12 C121 C122 108.3(6) . . ?
O12 C121 H12A 110.0 . . ?
C122 C121 H12A 110.0 . . ?
O12 C121 H12B 110.0 . . ?
C122 C121 H12B 110.0 . . ?
H12A C121 H12B 108.4 . . ?
C121 C122 C123 110.1(6) . . ?
C121 C122 H12C 109.6 . . ?
C123 C122 H12C 109.6 . . ?
C121 C122 H12D 109.6 . . ?
C123 C122 H12D 109.6 . . ?
H12C C122 H12D 108.2 . . ?
N123 C123 C122 113.9(6) . . ?
N123 C123 H22E 108.8 . . ?
C122 C123 H22E 108.8 . . ?
N123 C123 H22F 108.8 . . ?
C122 C123 H22F 108.8 . . ?
H22E C123 H22F 107.7 . . ?
C188 N123 C181 110.6(6) . . ?
C188 N123 C123 125.7(6) . . ?
C181 N123 C123 123.4(5) . . ?
O181 C181 N123 124.4(6) . . ?
O181 C181 C182 129.3(7) . . ?
N123 C181 C182 106.4(5) . . ?
C187 C182 C183 121.6(6) . . ?
C187 C182 C181 107.9(6) . . ?
C183 C182 C181 130.5(6) . . ?
C182 C183 C184 118.1(6) . . ?
C182 C183 H183 121.0 . . ?
C184 C183 H183 121.0 . . ?
C185 C184 C183 119.8(7) . . ?
C185 C184 H184 120.1 . . ?
C183 C184 H184 120.1 . . ?
C184 C185 C186 122.0(7) . . ?
C184 C185 H185 119.0 . . ?
C186 C185 H185 119.0 . . ?
C187 C186 C185 118.2(7) . . ?
C187 C186 H186 120.9 . . ?
C185 C186 H186 120.9 . . ?
C186 C187 C182 120.3(7) . . ?
C186 C187 C188 131.2(6) . . ?
C182 C187 C188 108.4(5) . . ?
O188 C188 N123 122.9(7) . . ?
O188 C188 C187 130.4(6) . . ?
N123 C188 C187 106.6(6) . . ?
C21 C2 C13 112.0(5) . . ?
C21 C2 H2A 109.2 . . ?
C13 C2 H2A 109.2 . . ?
C21 C2 H2B 109.2 . . ?
C13 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C26 C21 C22 117.8(6) . . ?
C26 C21 C2 121.2(5) . . ?
C22 C21 C2 121.0(5) . . ?
O22 C22 C21 117.8(6) . . ?
O22 C22 C23 119.3(5) . . ?
C21 C22 C23 122.8(5) . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C3 122.7(5) . . ?
C24 C23 C3 119.2(6) . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C26 C25 C24 123.3(6) . . ?
C26 C25 N25 119.1(6) . . ?
C24 C25 N25 117.6(6) . . ?
C25 C26 C21 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
O252 N25 O251 123.8(6) . . ?
O252 N25 C25 118.8(6) . . ?
O251 N25 C25 117.4(6) . . ?
C22 O22 C221 114.6(4) . . ?
O22 C221 C222 109.1(5) . . ?
O22 C221 H21A 109.9 . . ?
C222 C221 H21A 109.9 . . ?
O22 C221 H21B 109.9 . . ?
C222 C221 H21B 109.9 . . ?
H21A C221 H21B 108.3 . . ?
C223 C222 C221 124.5(7) . . ?
C223 C222 H222 117.8 . . ?
C221 C222 H222 117.8 . . ?
C222 C223 H22A 120.0 . . ?
C222 C223 H22B 120.0 . . ?
H22A C223 H22B 120.0 . . ?
C31 C3 C23 113.1(5) . . ?
C31 C3 H3A 109.0 . . ?
C23 C3 H3A 109.0 . . ?
C31 C3 H3B 109.0 . . ?
C23 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C32 C31 C36 117.6(5) . . ?
C32 C31 C3 120.8(5) . . ?
C36 C31 C3 121.5(5) . . ?
C33 C32 O32 119.9(5) . . ?
C33 C32 C31 121.1(5) . . ?
O32 C32 C31 119.0(5) . . ?
C32 C33 C34 118.0(5) . . ?
C32 C33 C4 121.9(5) . . ?
C34 C33 C4 120.1(6) . . ?
C35 C34 C33 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 C37 121.5(5) . . ?
C34 C35 C37 120.9(5) . . ?
C35 C36 C31 122.9(5) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C373 C37 C371 111.1(7) . . ?
C373 C37 C372 109.9(8) . . ?
C371 C37 C372 105.2(7) . . ?
C373 C37 C35 108.2(6) . . ?
C371 C37 C35 111.0(5) . . ?
C372 C37 C35 111.4(5) . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C37 C372 H37D 109.5 . . ?
C37 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C37 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C37 C373 H37G 109.5 . . ?
C37 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C37 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 109.5 . . ?
C32 O32 C321 112.8(4) . . ?
O32 C321 C322 109.2(5) . . ?
O32 C321 H32A 109.8 . . ?
C322 C321 H32A 109.8 . . ?
O32 C321 H32B 109.8 . . ?
C322 C321 H32B 109.8 . . ?
H32A C321 H32B 108.3 . . ?
C323 C322 C321 111.2(6) . . ?
C323 C322 H32C 109.4 . . ?
C321 C322 H32C 109.4 . . ?
C323 C322 H32D 109.4 . . ?
C321 C322 H32D 109.4 . . ?
H32C C322 H32D 108.0 . . ?
N323 C323 C322 112.4(6) . . ?
N323 C323 H32E 109.1 . . ?
C322 C323 H32E 109.1 . . ?
N323 C323 H32F 109.1 . . ?
C322 C323 H32F 109.1 . . ?
H32E C323 H32F 107.9 . . ?
C381 N323 C388 112.9(10) . . ?
C381 N323 C323 124.3(11) . . ?
C388 N323 C323 122.8(8) . . ?
O381 C381 N323 125.3(14) . . ?
O381 C381 C382 127.6(14) . . ?
N323 C381 C382 107.0(14) . . ?
C387 C382 C383 124.0(18) . . ?
C387 C382 C381 105.7(11) . . ?
C383 C382 C381 130.3(19) . . ?
C384 C383 C382 122(3) . . ?
C384 C383 H383 119.0 . . ?
C382 C383 H383 119.0 . . ?
C383 C384 C385 119(3) . . ?
C383 C384 H384 120.5 . . ?
C385 C384 H384 120.5 . . ?
C384 C385 C386 128(2) . . ?
C384 C385 H385 116.2 . . ?
C386 C385 H385 116.2 . . ?
C387 C386 C385 103.5(16) . . ?
C387 C386 H386 128.2 . . ?
C385 C386 H386 128.2 . . ?
C382 C387 C386 123.1(13) . . ?
C382 C387 C388 112.1(13) . . ?
C386 C387 C388 124.8(18) . . ?
O388 C388 N323 124.6(10) . . ?
O388 C388 C387 133.1(15) . . ?
N323 C388 C387 102.2(13) . . ?
C33 C4 C41 111.9(5) . . ?
C33 C4 H4A 109.2 . . ?
C41 C4 H4A 109.2 . . ?
C33 C4 H4B 109.2 . . ?
C41 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C42 C41 C46 117.7(6) . . ?
C42 C41 C4 121.9(6) . . ?
C46 C41 C4 120.2(7) . . ?
C41 C42 O42 119.5(6) . . ?
C41 C42 C43 122.6(6) . . ?
O42 C42 C43 117.7(6) . . ?
C42 C43 C44 117.8(7) . . ?
C42 C43 C1 121.8(6) . . ?
C44 C43 C1 120.4(6) . . ?
C45 C44 C43 119.0(7) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 123.3(6) . . ?
C44 C45 N45 118.0(7) . . ?
C46 C45 N45 118.7(7) . . ?
C45 C46 C41 119.6(7) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
O452 N45 O451 123.2(7) . . ?
O452 N45 C45 117.9(7) . . ?
O451 N45 C45 118.8(7) . . ?
C42 O42 C421 115.8(5) . . ?
C422 C421 O42 113.3(7) . . ?
C422 C421 H42A 108.9 . . ?
O42 C421 H42A 108.9 . . ?
C422 C421 H42B 108.9 . . ?
O42 C421 H42B 108.9 . . ?
H42A C421 H42B 107.7 . . ?
C423 C422 C421 154(2) . . ?
C423 C422 H422 103.1 . . ?
C421 C422 H422 103.1 . . ?
C422 C423 H42C 120.0 . . ?
C422 C423 H42D 120.0 . . ?
H42C C423 H42D 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.514(8) . ?
C1 C43 1.518(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.381(9) . ?
C11 C12 1.419(8) . ?
C12 C13 1.383(8) . ?
C12 O12 1.413(7) . ?
C13 C14 1.398(8) . ?
C13 C2 1.515(8) . ?
C14 C15 1.380(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(9) . ?
C15 C17 1.518(9) . ?
C16 H16 0.9500 . ?
C17 C171 1.529(10) . ?
C17 C172 1.540(10) . ?
C17 C173 1.550(9) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
O12 C121 1.444(7) . ?
C121 C122 1.501(9) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.519(9) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 N123 1.452(8) . ?
C123 H22E 0.9900 . ?
C123 H22F 0.9900 . ?
N123 C188 1.394(8) . ?
N123 C181 1.401(9) . ?
C181 O181 1.212(7) . ?
C181 C182 1.474(9) . ?
C182 C187 1.380(9) . ?
C182 C183 1.385(9) . ?
C183 C184 1.395(9) . ?
C183 H183 0.9500 . ?
C184 C185 1.375(10) . ?
C184 H184 0.9500 . ?
C185 C186 1.384(11) . ?
C185 H185 0.9500 . ?
C186 C187 1.378(9) . ?
C186 H186 0.9500 . ?
C187 C188 1.465(10) . ?
C188 O188 1.206(8) . ?
C2 C21 1.508(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C26 1.383(8) . ?
C21 C22 1.396(8) . ?
C22 O22 1.382(7) . ?
C22 C23 1.397(9) . ?
C23 C24 1.402(8) . ?
C23 C3 1.535(8) . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(9) . ?
C25 N25 1.471(8) . ?
C26 H26 0.9500 . ?
N25 O252 1.235(8) . ?
N25 O251 1.244(7) . ?
O22 C221 1.452(6) . ?
C221 C222 1.467(9) . ?
C221 H21A 0.9900 . ?
C221 H21B 0.9900 . ?
C222 C223 1.290(9) . ?
C222 H222 0.9500 . ?
C223 H22A 0.9500 . ?
C223 H22B 0.9500 . ?
C3 C31 1.506(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C32 1.398(7) . ?
C31 C36 1.403(8) . ?
C32 C33 1.389(8) . ?
C32 O32 1.392(7) . ?
C33 C34 1.394(8) . ?
C33 C4 1.526(8) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(8) . ?
C35 C37 1.550(8) . ?
C36 H36 0.9500 . ?
C37 C373 1.506(10) . ?
C37 C371 1.528(9) . ?
C37 C372 1.540(11) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C372 H37D 0.9800 . ?
C372 H37E 0.9800 . ?
C372 H37F 0.9800 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 0.9800 . ?
O32 C321 1.432(8) . ?
C321 C322 1.515(9) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.502(10) . ?
C322 H32C 0.9900 . ?
C322 H32D 0.9900 . ?
C323 N323 1.477(10) . ?
C323 H32E 0.9900 . ?
C323 H32F 0.9900 . ?
N323 C381 1.368(15) . ?
N323 C388 1.425(14) . ?
C381 O381 1.194(17) . ?
C381 C382 1.495(19) . ?
C382 C387 1.36(2) . ?
C382 C383 1.370(15) . ?
C383 C384 1.25(3) . ?
C383 H383 0.9500 . ?
C384 C385 1.28(5) . ?
C384 H384 0.9500 . ?
C385 C386 1.66(3) . ?
C385 H385 0.9500 . ?
C386 C387 1.427(19) . ?
C386 H386 0.9500 . ?
C387 C388 1.485(15) . ?
C388 O388 1.177(13) . ?
C4 C41 1.530(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C41 C42 1.380(9) . ?
C41 C46 1.398(9) . ?
C42 O42 1.389(8) . ?
C42 C43 1.405(9) . ?
C43 C44 1.410(9) . ?
C44 C45 1.351(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(9) . ?
C45 N45 1.459(9) . ?
C46 H46 0.9500 . ?
N45 O452 1.228(8) . ?
N45 O451 1.231(8) . ?
O42 C421 1.445(8) . ?
C421 C422 1.330(14) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.174(16) . ?
C422 H422 0.9500 . ?
C423 H42C 0.9500 . ?
C423 H42D 0.9500 . ?
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
C43 C1 C11 C16 114.4(7) . . . . ?
C43 C1 C11 C12 -60.5(8) . . . . ?
C16 C11 C12 C13 -5.1(10) . . . . ?
C1 C11 C12 C13 170.0(6) . . . . ?
C16 C11 C12 O12 177.4(6) . . . . ?
C1 C11 C12 O12 -7.5(9) . . . . ?
O12 C12 C13 C14 -177.2(5) . . . . ?
C11 C12 C13 C14 5.3(9) . . . . ?
O12 C12 C13 C2 5.7(9) . . . . ?
C11 C12 C13 C2 -171.7(6) . . . . ?
C12 C13 C14 C15 -1.5(9) . . . . ?
C2 C13 C14 C15 175.6(6) . . . . ?
C13 C14 C15 C16 -2.3(9) . . . . ?
C13 C14 C15 C17 -179.2(6) . . . . ?
C12 C11 C16 C15 1.1(10) . . . . ?
C1 C11 C16 C15 -174.0(6) . . . . ?
C14 C15 C16 C11 2.5(10) . . . . ?
C17 C15 C16 C11 179.5(6) . . . . ?
C14 C15 C17 C171 -143.0(6) . . . . ?
C16 C15 C17 C171 40.3(8) . . . . ?
C14 C15 C17 C172 95.7(8) . . . . ?
C16 C15 C17 C172 -81.0(8) . . . . ?
C14 C15 C17 C173 -23.2(9) . . . . ?
C16 C15 C17 C173 160.0(6) . . . . ?
C13 C12 O12 C121 94.8(7) . . . . ?
C11 C12 O12 C121 -87.7(7) . . . . ?
C12 O12 C121 C122 -178.4(5) . . . . ?
O12 C121 C122 C123 -174.1(5) . . . . ?
C121 C122 C123 N123 179.5(6) . . . . ?
C122 C123 N123 C188 -98.2(8) . . . . ?
C122 C123 N123 C181 89.2(8) . . . . ?
C188 N123 C181 O181 178.6(6) . . . . ?
C123 N123 C181 O181 -7.8(10) . . . . ?
C188 N123 C181 C182 -1.8(7) . . . . ?
C123 N123 C181 C182 171.9(6) . . . . ?
O181 C181 C182 C187 -178.4(7) . . . . ?
N123 C181 C182 C187 2.0(7) . . . . ?
O181 C181 C182 C183 1.7(12) . . . . ?
N123 C181 C182 C183 -178.0(7) . . . . ?
C187 C182 C183 C184 1.7(10) . . . . ?
C181 C182 C183 C184 -178.3(7) . . . . ?
C182 C183 C184 C185 0.1(11) . . . . ?
C183 C184 C185 C186 -0.8(12) . . . . ?
C184 C185 C186 C187 -0.2(13) . . . . ?
C185 C186 C187 C182 2.0(11) . . . . ?
C185 C186 C187 C188 -179.7(8) . . . . ?
C183 C182 C187 C186 -2.8(11) . . . . ?
C181 C182 C187 C186 177.2(7) . . . . ?
C183 C182 C187 C188 178.5(7) . . . . ?
C181 C182 C187 C188 -1.5(8) . . . . ?
C181 N123 C188 O188 178.0(7) . . . . ?
C123 N123 C188 O188 4.6(12) . . . . ?
C181 N123 C188 C187 0.9(8) . . . . ?
C123 N123 C188 C187 -172.6(6) . . . . ?
C186 C187 C188 O188 5.1(15) . . . . ?
C182 C187 C188 O188 -176.4(8) . . . . ?
C186 C187 C188 N123 -178.1(8) . . . . ?
C182 C187 C188 N123 0.4(8) . . . . ?
C12 C13 C2 C21 61.8(7) . . . . ?
C14 C13 C2 C21 -115.2(6) . . . . ?
C13 C2 C21 C26 -113.4(6) . . . . ?
C13 C2 C21 C22 65.5(7) . . . . ?
C26 C21 C22 O22 179.4(5) . . . . ?
C2 C21 C22 O22 0.6(7) . . . . ?
C26 C21 C22 C23 1.4(8) . . . . ?
C2 C21 C22 C23 -177.5(5) . . . . ?
O22 C22 C23 C24 -178.6(5) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
O22 C22 C23 C3 -2.2(8) . . . . ?
C21 C22 C23 C3 175.8(5) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C3 C23 C24 C25 -176.9(5) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C23 C24 C25 N25 -178.0(5) . . . . ?
C24 C25 C26 C21 0.1(8) . . . . ?
N25 C25 C26 C21 178.8(5) . . . . ?
C22 C21 C26 C25 -1.1(8) . . . . ?
C2 C21 C26 C25 177.7(5) . . . . ?
C26 C25 N25 O252 -175.7(5) . . . . ?
C24 C25 N25 O252 3.1(8) . . . . ?
C26 C25 N25 O251 2.7(8) . . . . ?
C24 C25 N25 O251 -178.6(5) . . . . ?
C21 C22 O22 C221 92.4(6) . . . . ?
C23 C22 O22 C221 -89.5(6) . . . . ?
C22 O22 C221 C222 -169.4(5) . . . . ?
O22 C221 C222 C223 143.5(7) . . . . ?
C22 C23 C3 C31 -64.1(7) . . . . ?
C24 C23 C3 C31 112.2(6) . . . . ?
C23 C3 C31 C32 -60.2(8) . . . . ?
C23 C3 C31 C36 116.1(6) . . . . ?
C36 C31 C32 C33 -5.7(9) . . . . ?
C3 C31 C32 C33 170.8(6) . . . . ?
C36 C31 C32 O32 175.7(5) . . . . ?
C3 C31 C32 O32 -7.8(9) . . . . ?
O32 C32 C33 C34 -175.5(6) . . . . ?
C31 C32 C33 C34 6.0(9) . . . . ?
O32 C32 C33 C4 6.1(9) . . . . ?
C31 C32 C33 C4 -172.4(6) . . . . ?
C32 C33 C34 C35 -1.5(10) . . . . ?
C4 C33 C34 C35 176.9(6) . . . . ?
C33 C34 C35 C36 -3.1(10) . . . . ?
C33 C34 C35 C37 176.5(6) . . . . ?
C34 C35 C36 C31 3.3(10) . . . . ?
C37 C35 C36 C31 -176.2(6) . . . . ?
C32 C31 C36 C35 0.9(9) . . . . ?
C3 C31 C36 C35 -175.5(6) . . . . ?
C36 C35 C37 C373 85.6(9) . . . . ?
C34 C35 C37 C373 -93.9(9) . . . . ?
C36 C35 C37 C371 -36.5(9) . . . . ?
C34 C35 C37 C371 143.9(7) . . . . ?
C36 C35 C37 C372 -153.4(7) . . . . ?
C34 C35 C37 C372 27.0(9) . . . . ?
C33 C32 O32 C321 86.6(7) . . . . ?
C31 C32 O32 C321 -94.8(6) . . . . ?
C32 O32 C321 C322 -172.6(5) . . . . ?
O32 C321 C322 C323 161.8(6) . . . . ?
C321 C322 C323 N323 -168.3(7) . . . . ?
C322 C323 N323 C381 78.5(11) . . . . ?
C322 C323 N323 C388 -99.9(9) . . . . ?
C388 N323 C381 O381 -177.0(13) . . . . ?
C323 N323 C381 O381 4.5(19) . . . . ?
C388 N323 C381 C382 -0.4(12) . . . . ?
C323 N323 C381 C382 -178.9(8) . . . . ?
O381 C381 C382 C387 175.3(14) . . . . ?
N323 C381 C382 C387 -1.1(13) . . . . ?
O381 C381 C382 C383 -5(2) . . . . ?
N323 C381 C382 C383 178.4(11) . . . . ?
C387 C382 C383 C384 -6(2) . . . . ?
C381 C382 C383 C384 174.5(18) . . . . ?
C382 C383 C384 C385 10(4) . . . . ?
C383 C384 C385 C386 -10(4) . . . . ?
C384 C385 C386 C387 5(3) . . . . ?
C383 C382 C387 C386 1(2) . . . . ?
C381 C382 C387 C386 -179.3(9) . . . . ?
C383 C382 C387 C388 -177.3(9) . . . . ?
C381 C382 C387 C388 2.2(14) . . . . ?
C385 C386 C387 C382 -0.4(16) . . . . ?
C385 C386 C387 C388 177.9(10) . . . . ?
C381 N323 C388 O388 178.0(11) . . . . ?
C323 N323 C388 O388 -3.5(15) . . . . ?
C381 N323 C388 C387 1.6(10) . . . . ?
C323 N323 C388 C387 -179.8(7) . . . . ?
C382 C387 C388 O388 -178.3(13) . . . . ?
C386 C387 C388 O388 3(2) . . . . ?
C382 C387 C388 N323 -2.4(13) . . . . ?
C386 C387 C388 N323 179.1(10) . . . . ?
C32 C33 C4 C41 60.3(8) . . . . ?
C34 C33 C4 C41 -118.1(7) . . . . ?
C33 C4 C41 C42 68.5(8) . . . . ?
C33 C4 C41 C46 -106.3(6) . . . . ?
C46 C41 C42 O42 177.5(5) . . . . ?
C4 C41 C42 O42 2.6(8) . . . . ?
C46 C41 C42 C43 1.9(8) . . . . ?
C4 C41 C42 C43 -173.1(5) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
O42 C42 C43 C44 -176.1(5) . . . . ?
C41 C42 C43 C1 175.7(5) . . . . ?
O42 C42 C43 C1 -0.1(8) . . . . ?
C11 C1 C43 C42 -69.3(7) . . . . ?
C11 C1 C43 C44 106.6(7) . . . . ?
C42 C43 C44 C45 -0.1(8) . . . . ?
C1 C43 C44 C45 -176.1(5) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C43 C44 C45 N45 176.2(5) . . . . ?
C44 C45 C46 C41 2.7(9) . . . . ?
N45 C45 C46 C41 -174.6(5) . . . . ?
C42 C41 C46 C45 -3.0(8) . . . . ?
C4 C41 C46 C45 172.0(5) . . . . ?
C44 C45 N45 O452 -7.0(9) . . . . ?
C46 C45 N45 O452 170.5(6) . . . . ?
C44 C45 N45 O451 175.2(6) . . . . ?
C46 C45 N45 O451 -7.3(9) . . . . ?
C41 C42 O42 C421 86.8(8) . . . . ?
C43 C42 O42 C421 -97.3(7) . . . . ?
C42 O42 C421 C422 169.6(12) . . . . ?
O42 C421 C422 C423 -119(3) . . . . ?
loop_
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1 ChemSpider 9666471
