#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:05:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180286 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/00/7150027.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_7150027
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            'C48 H58 N2 O8'
_chemical_formula_weight         790.96
_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                101.868(5)
_cell_angle_beta                 96.988(5)
_cell_angle_gamma                91.968(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3423(7)
_cell_length_b                   13.1610(9)
_cell_length_c                   16.5605(11)
_cell_measurement_reflns_used    28578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      3.
_cell_volume                     2185.5(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  none
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31174
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.1670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                7259
_reflns_number_total             9295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414173c.txt
_cod_data_source_block           boeh16n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7150027
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
C1 C 0.66620(12) 0.57745(9) 0.55250(8) 0.0218(2) Uani 1 1 d . . .
H1A H 0.5940 0.5735 0.5066 0.026 Uiso 1 1 calc R . .
H1B H 0.7118 0.5121 0.5412 0.026 Uiso 1 1 calc R . .
C11 C 0.76126(11) 0.66793(9) 0.55193(8) 0.0203(2) Uani 1 1 d . . .
C12 C 0.87723(11) 0.69064(9) 0.60763(7) 0.0197(2) Uani 1 1 d . . .
C13 C 0.95721(11) 0.78184(9) 0.61407(8) 0.0205(2) Uani 1 1 d . . .
C14 C 0.92459(12) 0.84586(9) 0.55893(8) 0.0224(2) Uani 1 1 d . . .
H14 H 0.9767 0.9076 0.5615 0.027 Uiso 1 1 calc R . .
C15 C 0.81518(12) 0.81899(9) 0.50005(8) 0.0219(2) Uani 1 1 d . . .
C16 C 0.73233(12) 0.73241(9) 0.49653(8) 0.0216(2) Uani 1 1 d . . .
H16 H 0.6565 0.7175 0.4565 0.026 Uiso 1 1 calc R . .
N15 N 0.78235(11) 0.88603(8) 0.44083(7) 0.0267(2) Uani 1 1 d . . .
O151 O 0.84646(10) 0.96886(8) 0.45006(7) 0.0399(3) Uani 1 1 d . . .
O152 O 0.69160(11) 0.85715(8) 0.38504(7) 0.0381(2) Uani 1 1 d . . .
O12 O 0.91044(8) 0.62612(6) 0.66173(6) 0.02342(19) Uani 1 1 d . . .
C121 C 0.96379(13) 0.52942(10) 0.62652(9) 0.0296(3) Uani 1 1 d . . .
H12A H 0.9124 0.4989 0.5719 0.035 Uiso 1 1 calc R . .
H12B H 0.9556 0.4800 0.6635 0.035 Uiso 1 1 calc R . .
C122 C 1.10359(14) 0.54322(10) 0.61507(9) 0.0291(3) Uani 1 1 d . . .
H122 H 1.1251 0.5878 0.5796 0.035 Uiso 1 1 calc R . .
C123 C 1.19953(14) 0.49749(11) 0.65102(10) 0.0340(3) Uani 1 1 d . . .
H12C H 1.1814 0.4525 0.6868 0.041 Uiso 1 1 calc R . .
H12D H 1.2867 0.5096 0.6411 0.041 Uiso 1 1 calc R . .
C2 C 1.07640(11) 0.81057(9) 0.67958(8) 0.0222(2) Uani 1 1 d . . .
H2A H 1.1389 0.7553 0.6705 0.027 Uiso 1 1 calc R . .
H2B H 1.1199 0.8760 0.6729 0.027 Uiso 1 1 calc R . .
C21 C 1.04268(11) 0.82455(9) 0.76758(8) 0.0211(2) Uani 1 1 d . . .
C22 C 0.97468(11) 0.90951(9) 0.80117(8) 0.0205(2) Uani 1 1 d . . .
C23 C 0.92698(12) 0.91545(9) 0.87725(8) 0.0220(2) Uani 1 1 d . . .
C24 C 0.95426(12) 0.83682(9) 0.92067(8) 0.0228(2) Uani 1 1 d . . .
H24 H 0.9226 0.8406 0.9726 0.027 Uiso 1 1 calc R . .
C25 C 1.02634(12) 0.75281(9) 0.89070(8) 0.0226(2) Uani 1 1 d . A .
C26 C 1.06913(11) 0.74860(9) 0.81363(8) 0.0222(2) Uani 1 1 d . . .
H26 H 1.1181 0.6920 0.7917 0.027 Uiso 1 1 calc R . .
C27 C 1.04628(12) 0.66407(10) 0.93708(8) 0.0286(3) Uani 1 1 d D . .
C271 C 1.1295(3) 0.5817(2) 0.89957(19) 0.0418(8) Uani 0.539(3) 1 d PD A 1
H27A H 1.1370 0.5285 0.9332 0.063 Uiso 0.539(3) 1 calc PR A 1
H27B H 1.2165 0.6127 0.8980 0.063 Uiso 0.539(3) 1 calc PR A 1
H27C H 1.0898 0.5498 0.8428 0.063 Uiso 0.539(3) 1 calc PR A 1
C272 C 1.1095(3) 0.71242(19) 1.02904(14) 0.0314(6) Uani 0.539(3) 1 d PD A 1
H27D H 1.0557 0.7670 1.0542 0.047 Uiso 0.539(3) 1 calc PR A 1
H27E H 1.1974 0.7424 1.0286 0.047 Uiso 0.539(3) 1 calc PR A 1
H27F H 1.1147 0.6580 1.0615 0.047 Uiso 0.539(3) 1 calc PR A 1
C273 C 0.9078(2) 0.6219(2) 0.9459(2) 0.0422(8) Uani 0.539(3) 1 d PD A 1
H27G H 0.8582 0.6796 0.9709 0.063 Uiso 0.539(3) 1 calc PR A 1
H27H H 0.9152 0.5709 0.9815 0.063 Uiso 0.539(3) 1 calc PR A 1
H27I H 0.8626 0.5887 0.8908 0.063 Uiso 0.539(3) 1 calc PR A 1
C274 C 0.9799(3) 0.5627(2) 0.8759(2) 0.0377(8) Uani 0.461(3) 1 d PD A 2
H27J H 1.0141 0.5545 0.8224 0.057 Uiso 0.461(3) 1 calc PR A 2
H27K H 0.8853 0.5685 0.8673 0.057 Uiso 0.461(3) 1 calc PR A 2
H27L H 0.9993 0.5020 0.9001 0.057 Uiso 0.461(3) 1 calc PR A 2
C275 C 1.1936(2) 0.6425(3) 0.9476(3) 0.0406(9) Uani 0.461(3) 1 d PD A 2
H27M H 1.2262 0.6346 0.8936 0.061 Uiso 0.461(3) 1 calc PR A 2
H27N H 1.2050 0.5785 0.9685 0.061 Uiso 0.461(3) 1 calc PR A 2
H27O H 1.2424 0.7009 0.9872 0.061 Uiso 0.461(3) 1 calc PR A 2
C276 C 0.9935(4) 0.6766(3) 1.01839(18) 0.0394(9) Uani 0.461(3) 1 d PD A 2
H27P H 1.0117 0.6156 1.0424 0.059 Uiso 0.461(3) 1 calc PR A 2
H27Q H 0.8990 0.6832 1.0095 0.059 Uiso 0.461(3) 1 calc PR A 2
H27R H 1.0352 0.7392 1.0566 0.059 Uiso 0.461(3) 1 calc PR A 2
O22 O 0.94661(8) 0.98478(6) 0.75518(6) 0.02313(19) Uani 1 1 d . . .
C221 C 1.03778(13) 1.07421(10) 0.77717(9) 0.0265(3) Uani 1 1 d . . .
H22A H 1.1250 1.0543 0.7629 0.032 Uiso 1 1 calc R . .
H22B H 1.0457 1.1036 0.8377 0.032 Uiso 1 1 calc R . .
C222 C 0.98709(15) 1.15322(11) 0.72907(11) 0.0371(3) Uani 1 1 d . . .
H22C H 0.8985 1.1703 0.7423 0.045 Uiso 1 1 calc R . .
H22D H 0.9802 1.1228 0.6687 0.045 Uiso 1 1 calc R . .
C223 C 1.07541(19) 1.25283(13) 0.74922(14) 0.0529(5) Uani 1 1 d . . .
H22E H 1.0392 1.3020 0.7167 0.079 Uiso 1 1 calc R . .
H22F H 1.1628 1.2365 0.7352 0.079 Uiso 1 1 calc R . .
H22G H 1.0810 1.2840 0.8087 0.079 Uiso 1 1 calc R . .
C3 C 0.83620(12) 0.99850(9) 0.90932(8) 0.0237(3) Uani 1 1 d . . .
H3A H 0.8771 1.0415 0.9633 0.028 Uiso 1 1 calc R . .
H3B H 0.8201 1.0446 0.8693 0.028 Uiso 1 1 calc R . .
C31 C 0.70840(12) 0.94673(9) 0.92028(8) 0.0216(2) Uani 1 1 d . . .
C32 C 0.62294(12) 0.89570(9) 0.85003(8) 0.0205(2) Uani 1 1 d . . .
C33 C 0.51078(12) 0.83677(9) 0.85703(8) 0.0219(2) Uani 1 1 d . . .
C34 C 0.48341(12) 0.83059(9) 0.93600(8) 0.0240(3) Uani 1 1 d . . .
H34 H 0.4076 0.7919 0.9426 0.029 Uiso 1 1 calc R . .
C35 C 0.56771(12) 0.88131(9) 1.00485(8) 0.0233(3) Uani 1 1 d . . .
C36 C 0.67925(12) 0.93922(9) 0.99848(8) 0.0234(3) Uani 1 1 d . . .
H36 H 0.7350 0.9733 1.0471 0.028 Uiso 1 1 calc R . .
N35 N 0.53948(11) 0.87150(9) 1.08776(7) 0.0275(2) Uani 1 1 d . . .
O351 O 0.61971(10) 0.90981(10) 1.14791(6) 0.0402(3) Uani 1 1 d . . .
O352 O 0.43654(11) 0.82489(8) 1.09301(6) 0.0351(2) Uani 1 1 d . . .
O32 O 0.65432(8) 0.89708(6) 0.77212(5) 0.02180(18) Uani 1 1 d . . .
C321 C 0.60956(14) 0.98589(10) 0.73979(9) 0.0287(3) Uani 1 1 d . . .
H32A H 0.6445 1.0513 0.7786 0.034 Uiso 1 1 calc R . .
H32B H 0.5131 0.9847 0.7334 0.034 Uiso 1 1 calc R . .
C322 C 0.65644(14) 0.98012(11) 0.65769(9) 0.0284(3) Uani 1 1 d . . .
H322 H 0.7364 0.9488 0.6490 0.034 Uiso 1 1 calc R . .
C323 C 0.5950(2) 1.01514(15) 0.59776(11) 0.0498(4) Uani 1 1 d . . .
H32C H 0.5148 1.0469 0.6047 0.060 Uiso 1 1 calc R . .
H32D H 0.6298 1.0093 0.5466 0.060 Uiso 1 1 calc R . .
C4 C 0.42693(12) 0.77662(10) 0.77945(8) 0.0245(3) Uani 1 1 d . . .
H4A H 0.4121 0.8216 0.7385 0.029 Uiso 1 1 calc R . .
H4B H 0.3410 0.7561 0.7938 0.029 Uiso 1 1 calc R . .
C41 C 0.49205(11) 0.67995(10) 0.74092(8) 0.0225(2) Uani 1 1 d . . .
C42 C 0.53744(11) 0.66936(9) 0.66390(8) 0.0208(2) Uani 1 1 d . C .
C43 C 0.60858(11) 0.58446(9) 0.63340(8) 0.0211(2) Uani 1 1 d . . .
C44 C 0.62390(12) 0.50621(9) 0.67859(8) 0.0236(3) Uani 1 1 d . . .
H44 H 0.6712 0.4480 0.6578 0.028 Uiso 1 1 calc R . .
C45 C 0.57223(12) 0.51013(10) 0.75335(8) 0.0251(3) Uani 1 1 d . B .
C46 C 0.50966(12) 0.59944(10) 0.78388(8) 0.0254(3) Uani 1 1 d . . .
H46 H 0.4777 0.6058 0.8360 0.030 Uiso 1 1 calc R . .
C47 C 0.57632(13) 0.41763(10) 0.79706(8) 0.0320(3) Uani 1 1 d D . .
C471 C 0.4339(2) 0.3681(3) 0.7839(2) 0.0358(10) Uani 0.517(6) 1 d PD B 1
H47A H 0.3745 0.4219 0.8027 0.054 Uiso 0.517(6) 1 calc PR B 1
H47B H 0.4298 0.3137 0.8162 0.054 Uiso 0.517(6) 1 calc PR B 1
H47C H 0.4080 0.3376 0.7247 0.054 Uiso 0.517(6) 1 calc PR B 1
C472 C 0.6741(5) 0.3398(3) 0.7694(3) 0.0470(12) Uani 0.517(6) 1 d PD B 1
H47D H 0.6712 0.2836 0.8000 0.071 Uiso 0.517(6) 1 calc PR B 1
H47E H 0.7618 0.3743 0.7806 0.071 Uiso 0.517(6) 1 calc PR B 1
H47F H 0.6528 0.3108 0.7096 0.071 Uiso 0.517(6) 1 calc PR B 1
C473 C 0.6055(5) 0.4610(4) 0.89164(17) 0.0368(10) Uani 0.517(6) 1 d PD B 1
H47G H 0.5409 0.5110 0.9091 0.055 Uiso 0.517(6) 1 calc PR B 1
H47H H 0.6930 0.4959 0.9050 0.055 Uiso 0.517(6) 1 calc PR B 1
H47I H 0.6010 0.4038 0.9210 0.055 Uiso 0.517(6) 1 calc PR B 1
C474 C 0.7139(4) 0.3733(4) 0.7970(4) 0.0496(13) Uani 0.483(6) 1 d PD B 2
H47J H 0.7371 0.3599 0.7403 0.074 Uiso 0.483(6) 1 calc PR B 2
H47K H 0.7129 0.3082 0.8170 0.074 Uiso 0.483(6) 1 calc PR B 2
H47L H 0.7784 0.4238 0.8336 0.074 Uiso 0.483(6) 1 calc PR B 2
C475 C 0.4904(4) 0.3251(3) 0.7399(3) 0.0499(15) Uani 0.483(6) 1 d PD B 2
H47M H 0.5139 0.3147 0.6833 0.075 Uiso 0.483(6) 1 calc PR B 2
H47N H 0.3982 0.3404 0.7389 0.075 Uiso 0.483(6) 1 calc PR B 2
H47O H 0.5048 0.2618 0.7614 0.075 Uiso 0.483(6) 1 calc PR B 2
C476 C 0.5497(7) 0.4407(5) 0.8869(2) 0.0554(16) Uani 0.483(6) 1 d PD B 2
H47P H 0.5557 0.3770 0.9089 0.083 Uiso 0.483(6) 1 calc PR B 2
H47Q H 0.4620 0.4659 0.8899 0.083 Uiso 0.483(6) 1 calc PR B 2
H47R H 0.6143 0.4939 0.9201 0.083 Uiso 0.483(6) 1 calc PR B 2
O42 O 0.51360(8) 0.74326(6) 0.61598(5) 0.02208(19) Uani 1 1 d . . .
C421 C 0.3902(2) 0.7152(3) 0.56344(17) 0.0232(6) Uani 0.681(6) 1 d P C 1
H42A H 0.3212 0.7030 0.5975 0.028 Uiso 0.681(6) 1 calc PR C 1
H42B H 0.3966 0.6504 0.5218 0.028 Uiso 0.681(6) 1 calc PR C 1
C422 C 0.3563(2) 0.8023(2) 0.52030(16) 0.0316(7) Uani 0.681(6) 1 d P C 1
H42C H 0.4269 0.8166 0.4881 0.038 Uiso 0.681(6) 1 calc PR C 1
H42D H 0.3458 0.8663 0.5618 0.038 Uiso 0.681(6) 1 calc PR C 1
C424 C 0.3841(5) 0.7642(6) 0.5842(4) 0.0273(13) Uani 0.319(6) 1 d P C 2
H42E H 0.3693 0.8383 0.6052 0.033 Uiso 0.319(6) 1 calc PR C 2
H42F H 0.3199 0.7216 0.6048 0.033 Uiso 0.319(6) 1 calc PR C 2
C425 C 0.3630(4) 0.7406(5) 0.4912(3) 0.0279(14) Uani 0.319(6) 1 d P C 2
H42G H 0.3729 0.6657 0.4698 0.033 Uiso 0.319(6) 1 calc PR C 2
H42H H 0.4290 0.7809 0.4701 0.033 Uiso 0.319(6) 1 calc PR C 2
C423 C 0.22574(15) 0.76895(14) 0.46068(10) 0.0391(3) Uani 1 1 d . . .
H42I H 0.2020 0.8248 0.4317 0.059 Uiso 0.681(6) 1 calc PR C 1
H42J H 0.1563 0.7556 0.4932 0.059 Uiso 0.681(6) 1 calc PR C 1
H42K H 0.2371 0.7056 0.4198 0.059 Uiso 0.681(6) 1 calc PR C 1
H42L H 0.2121 0.7535 0.3997 0.059 Uiso 0.319(6) 1 calc PR C 2
H42M H 0.2167 0.8433 0.4817 0.059 Uiso 0.319(6) 1 calc PR C 2
H42N H 0.1607 0.7282 0.4811 0.059 Uiso 0.319(6) 1 calc PR C 2
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
C43 C1 C11 114.47(10) . . ?
C43 C1 H1A 108.6 . . ?
C11 C1 H1A 108.6 . . ?
C43 C1 H1B 108.6 . . ?
C11 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C16 C11 C12 118.22(11) . . ?
C16 C11 C1 119.70(11) . . ?
C12 C11 C1 122.06(11) . . ?
O12 C12 C11 119.49(10) . . ?
O12 C12 C13 118.44(11) . . ?
C11 C12 C13 121.93(11) . . ?
C14 C13 C12 118.33(11) . . ?
C14 C13 C2 120.04(10) . . ?
C12 C13 C2 121.63(11) . . ?
C15 C14 C13 119.33(11) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 122.45(11) . . ?
C14 C15 N15 119.13(11) . . ?
C16 C15 N15 118.38(11) . . ?
C11 C16 C15 119.43(11) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O152 N15 O151 123.19(11) . . ?
O152 N15 C15 118.41(10) . . ?
O151 N15 C15 118.40(11) . . ?
C12 O12 C121 116.10(10) . . ?
O12 C121 C122 112.52(10) . . ?
O12 C121 H12A 109.1 . . ?
C122 C121 H12A 109.1 . . ?
O12 C121 H12B 109.1 . . ?
C122 C121 H12B 109.1 . . ?
H12A C121 H12B 107.8 . . ?
C123 C122 C121 124.25(13) . . ?
C123 C122 H122 117.9 . . ?
C121 C122 H122 117.9 . . ?
C122 C123 H12C 120.0 . . ?
C122 C123 H12D 120.0 . . ?
H12C C123 H12D 120.0 . . ?
C21 C2 C13 112.73(10) . . ?
C21 C2 H2A 109.0 . . ?
C13 C2 H2A 109.0 . . ?
C21 C2 H2B 109.0 . . ?
C13 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C26 C21 C22 118.77(12) . . ?
C26 C21 C2 120.57(11) . . ?
C22 C21 C2 120.44(11) . . ?
O22 C22 C21 119.06(11) . . ?
O22 C22 C23 119.96(11) . . ?
C21 C22 C23 120.82(11) . . ?
C24 C23 C22 118.33(11) . . ?
C24 C23 C3 119.47(11) . . ?
C22 C23 C3 121.93(11) . . ?
C23 C24 C25 122.48(12) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 117.27(11) . . ?
C26 C25 C27 121.50(11) . . ?
C24 C25 C27 121.00(12) . . ?
C21 C26 C25 122.23(12) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C271 C27 C276 128.0(2) . . ?
C271 C27 C25 115.06(15) . . ?
C276 C27 C25 116.52(16) . . ?
C271 C27 C273 113.5(2) . . ?
C276 C27 C273 56.6(2) . . ?
C25 C27 C273 106.22(13) . . ?
C271 C27 C275 43.7(2) . . ?
C276 C27 C275 110.8(2) . . ?
C25 C27 C275 109.18(15) . . ?
C273 C27 C275 144.00(19) . . ?
C271 C27 C272 108.81(18) . . ?
C276 C27 C272 48.06(19) . . ?
C25 C27 C272 108.10(13) . . ?
C273 C27 C272 104.56(18) . . ?
C275 C27 C272 70.36(19) . . ?
C271 C27 C274 60.5(2) . . ?
C276 C27 C274 109.4(2) . . ?
C25 C27 C274 106.31(15) . . ?
C273 C27 C274 59.1(2) . . ?
C275 C27 C274 103.9(2) . . ?
C272 C27 C274 145.02(17) . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C27 C273 H27G 109.5 . . ?
C27 C273 H27H 109.5 . . ?
H27G C273 H27H 109.5 . . ?
C27 C273 H27I 109.5 . . ?
H27G C273 H27I 109.5 . . ?
H27H C273 H27I 109.5 . . ?
C27 C274 H27J 109.5 . . ?
C27 C274 H27K 109.5 . . ?
H27J C274 H27K 109.5 . . ?
C27 C274 H27L 109.5 . . ?
H27J C274 H27L 109.5 . . ?
H27K C274 H27L 109.5 . . ?
C27 C275 H27M 109.5 . . ?
C27 C275 H27N 109.5 . . ?
H27M C275 H27N 109.5 . . ?
C27 C275 H27O 109.5 . . ?
H27M C275 H27O 109.5 . . ?
H27N C275 H27O 109.5 . . ?
C27 C276 H27P 109.5 . . ?
C27 C276 H27Q 109.5 . . ?
H27P C276 H27Q 109.5 . . ?
C27 C276 H27R 109.5 . . ?
H27P C276 H27R 109.5 . . ?
H27Q C276 H27R 109.5 . . ?
C22 O22 C221 113.80(9) . . ?
O22 C221 C222 107.64(11) . . ?
O22 C221 H22A 110.2 . . ?
C222 C221 H22A 110.2 . . ?
O22 C221 H22B 110.2 . . ?
C222 C221 H22B 110.2 . . ?
H22A C221 H22B 108.5 . . ?
C221 C222 C223 112.06(14) . . ?
C221 C222 H22C 109.2 . . ?
C223 C222 H22C 109.2 . . ?
C221 C222 H22D 109.2 . . ?
C223 C222 H22D 109.2 . . ?
H22C C222 H22D 107.9 . . ?
C222 C223 H22E 109.5 . . ?
C222 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C222 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C31 C3 C23 109.28(10) . . ?
C31 C3 H3A 109.8 . . ?
C23 C3 H3A 109.8 . . ?
C31 C3 H3B 109.8 . . ?
C23 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C36 C31 C32 118.58(11) . . ?
C36 C31 C3 121.25(11) . . ?
C32 C31 C3 119.85(11) . . ?
O32 C32 C33 118.68(11) . . ?
O32 C32 C31 119.31(11) . . ?
C33 C32 C31 121.84(11) . . ?
C34 C33 C32 118.55(11) . . ?
C34 C33 C4 121.39(11) . . ?
C32 C33 C4 119.97(11) . . ?
C35 C34 C33 119.28(12) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 122.55(12) . . ?
C34 C35 N35 118.62(11) . . ?
C36 C35 N35 118.82(12) . . ?
C31 C36 C35 119.20(12) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O351 N35 O352 123.56(12) . . ?
O351 N35 C35 118.23(11) . . ?
O352 N35 C35 118.22(11) . . ?
C32 O32 C321 114.03(9) . . ?
O32 C321 C322 108.04(10) . . ?
O32 C321 H32A 110.1 . . ?
C322 C321 H32A 110.1 . . ?
O32 C321 H32B 110.1 . . ?
C322 C321 H32B 110.1 . . ?
H32A C321 H32B 108.4 . . ?
C323 C322 C321 123.77(14) . . ?
C323 C322 H322 118.1 . . ?
C321 C322 H322 118.1 . . ?
C322 C323 H32C 120.0 . . ?
C322 C323 H32D 120.0 . . ?
H32C C323 H32D 120.0 . . ?
C33 C4 C41 110.91(10) . . ?
C33 C4 H4A 109.5 . . ?
C41 C4 H4A 109.5 . . ?
C33 C4 H4B 109.5 . . ?
C41 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C42 C41 C46 118.37(12) . . ?
C42 C41 C4 121.92(11) . . ?
C46 C41 C4 119.70(12) . . ?
O42 C42 C41 120.57(11) . . ?
O42 C42 C43 118.52(11) . . ?
C41 C42 C43 120.91(11) . . ?
C44 C43 C42 118.42(11) . . ?
C44 C43 C1 120.96(11) . . ?
C42 C43 C1 120.62(11) . . ?
C43 C44 C45 122.50(12) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C46 C45 C44 116.85(12) . . ?
C46 C45 C47 121.33(12) . . ?
C44 C45 C47 121.71(12) . . ?
C45 C46 C41 122.66(12) . . ?
C45 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
C472 C47 C476 120.1(3) . . ?
C472 C47 C45 114.27(19) . . ?
C476 C47 C45 116.2(2) . . ?
C472 C47 C473 110.1(3) . . ?
C476 C47 C473 23.2(2) . . ?
C45 C47 C473 108.1(2) . . ?
C472 C47 C475 76.5(3) . . ?
C476 C47 C475 114.4(3) . . ?
C45 C47 C475 108.34(15) . . ?
C473 C47 C475 135.5(2) . . ?
C472 C47 C474 24.70(18) . . ?
C476 C47 C474 106.5(3) . . ?
C45 C47 C474 109.3(2) . . ?
C473 C47 C474 90.3(3) . . ?
C475 C47 C474 101.0(3) . . ?
C472 C47 C471 112.8(3) . . ?
C476 C47 C471 81.1(3) . . ?
C45 C47 C471 106.61(14) . . ?
C473 C47 C471 104.4(2) . . ?
C475 C47 C471 40.2(2) . . ?
C474 C47 C471 134.4(2) . . ?
C47 C471 H47A 109.5 . . ?
C47 C471 H47B 109.5 . . ?
H47A C471 H47B 109.5 . . ?
C47 C471 H47C 109.5 . . ?
H47A C471 H47C 109.5 . . ?
H47B C471 H47C 109.5 . . ?
C47 C472 H47D 109.5 . . ?
C47 C472 H47E 109.5 . . ?
H47D C472 H47E 109.5 . . ?
C47 C472 H47F 109.5 . . ?
H47D C472 H47F 109.5 . . ?
H47E C472 H47F 109.5 . . ?
C47 C473 H47G 109.5 . . ?
C47 C473 H47H 109.5 . . ?
H47G C473 H47H 109.5 . . ?
C47 C473 H47I 109.5 . . ?
H47G C473 H47I 109.5 . . ?
H47H C473 H47I 109.5 . . ?
C47 C474 H47J 109.5 . . ?
C47 C474 H47K 109.5 . . ?
H47J C474 H47K 109.5 . . ?
C47 C474 H47L 109.5 . . ?
H47J C474 H47L 109.5 . . ?
H47K C474 H47L 109.5 . . ?
C47 C475 H47M 109.5 . . ?
C47 C475 H47N 109.5 . . ?
H47M C475 H47N 109.5 . . ?
C47 C475 H47O 109.5 . . ?
H47M C475 H47O 109.5 . . ?
H47N C475 H47O 109.5 . . ?
C47 C476 H47P 109.5 . . ?
C47 C476 H47Q 109.5 . . ?
H47P C476 H47Q 109.5 . . ?
C47 C476 H47R 109.5 . . ?
H47P C476 H47R 109.5 . . ?
H47Q C476 H47R 109.5 . . ?
C42 O42 C424 122.4(3) . . ?
C42 O42 C421 108.93(13) . . ?
C424 O42 C421 27.1(2) . . ?
O42 C421 C422 108.7(2) . . ?
O42 C421 H42A 110.0 . . ?
C422 C421 H42A 110.0 . . ?
O42 C421 H42B 110.0 . . ?
C422 C421 H42B 110.0 . . ?
H42A C421 H42B 108.3 . . ?
C421 C422 C423 108.2(2) . . ?
C421 C422 H42C 110.1 . . ?
C423 C422 H42C 110.1 . . ?
C421 C422 H42D 110.1 . . ?
C423 C422 H42D 110.1 . . ?
H42C C422 H42D 108.4 . . ?
O42 C424 C425 111.7(5) . . ?
O42 C424 H42E 109.3 . . ?
C425 C424 H42E 109.3 . . ?
O42 C424 H42F 109.3 . . ?
C425 C424 H42F 109.3 . . ?
H42E C424 H42F 107.9 . . ?
C424 C425 C423 109.6(4) . . ?
C424 C425 H42G 109.8 . . ?
C423 C425 H42G 109.8 . . ?
C424 C425 H42H 109.8 . . ?
C423 C425 H42H 109.8 . . ?
H42G C425 H42H 108.2 . . ?
C425 C423 C422 32.4(2) . . ?
C425 C423 H42I 127.8 . . ?
C422 C423 H42I 109.5 . . ?
C425 C423 H42J 116.5 . . ?
C422 C423 H42J 109.5 . . ?
H42I C423 H42J 109.5 . . ?
C425 C423 H42K 77.6 . . ?
C422 C423 H42K 109.5 . . ?
H42I C423 H42K 109.5 . . ?
H42J C423 H42K 109.5 . . ?
C425 C423 H42L 109.5 . . ?
C422 C423 H42L 128.3 . . ?
H42I C423 H42L 60.9 . . ?
H42J C423 H42L 121.8 . . ?
H42K C423 H42L 48.7 . . ?
C425 C423 H42M 109.5 . . ?
C422 C423 H42M 77.7 . . ?
H42I C423 H42M 48.7 . . ?
H42J C423 H42M 87.2 . . ?
H42K C423 H42M 157.2 . . ?
H42L C423 H42M 109.5 . . ?
C425 C423 H42N 109.5 . . ?
C422 C423 H42N 115.9 . . ?
H42I C423 H42N 122.3 . . ?
H42J C423 H42N 22.4 . . ?
H42K C423 H42N 87.3 . . ?
H42L C423 H42N 109.5 . . ?
H42M C423 H42N 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C43 1.5183(17) . ?
C1 C11 1.5204(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 C16 1.3864(18) . ?
C11 C12 1.4041(17) . ?
C12 O12 1.3783(15) . ?
C12 C13 1.4120(16) . ?
C13 C14 1.3852(18) . ?
C13 C2 1.5210(17) . ?
C14 C15 1.3850(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3892(17) . ?
C15 N15 1.4666(16) . ?
C16 H16 0.9500 . ?
N15 O152 1.2244(15) . ?
N15 O151 1.2282(15) . ?
O12 C121 1.4441(15) . ?
C121 C122 1.4907(19) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.321(2) . ?
C122 H122 0.9500 . ?
C123 H12C 0.9500 . ?
C123 H12D 0.9500 . ?
C2 C21 1.5156(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 C26 1.3918(18) . ?
C21 C22 1.3956(17) . ?
C22 O22 1.3863(15) . ?
C22 C23 1.3965(18) . ?
C23 C24 1.3945(17) . ?
C23 C3 1.5203(17) . ?
C24 C25 1.3948(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3920(19) . ?
C25 C27 1.5308(17) . ?
C26 H26 0.9500 . ?
C27 C271 1.490(2) . ?
C27 C276 1.494(2) . ?
C27 C273 1.552(2) . ?
C27 C275 1.555(2) . ?
C27 C272 1.575(2) . ?
C27 C274 1.578(2) . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C273 H27G 0.9800 . ?
C273 H27H 0.9800 . ?
C273 H27I 0.9800 . ?
C274 H27J 0.9800 . ?
C274 H27K 0.9800 . ?
C274 H27L 0.9800 . ?
C275 H27M 0.9800 . ?
C275 H27N 0.9800 . ?
C275 H27O 0.9800 . ?
C276 H27P 0.9800 . ?
C276 H27Q 0.9800 . ?
C276 H27R 0.9800 . ?
O22 C221 1.4390(14) . ?
C221 C222 1.5057(19) . ?
C221 H22A 0.9900 . ?
C221 H22B 0.9900 . ?
C222 C223 1.526(2) . ?
C222 H22C 0.9900 . ?
C222 H22D 0.9900 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C3 C31 1.5138(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 C36 1.3868(18) . ?
C31 C32 1.4047(17) . ?
C32 O32 1.3718(15) . ?
C32 C33 1.4029(17) . ?
C33 C34 1.3889(18) . ?
C33 C4 1.5142(17) . ?
C34 C35 1.3824(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.3875(18) . ?
C35 N35 1.4681(17) . ?
C36 H36 0.9500 . ?
N35 O351 1.2241(16) . ?
N35 O352 1.2316(16) . ?
O32 C321 1.4496(15) . ?
C321 C322 1.4866(19) . ?
C321 H32A 0.9900 . ?
C321 H32B 0.9900 . ?
C322 C323 1.287(2) . ?
C322 H322 0.9500 . ?
C323 H32C 0.9500 . ?
C323 H32D 0.9500 . ?
C4 C41 1.5195(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C41 C42 1.3942(18) . ?
C41 C46 1.3979(18) . ?
C42 O42 1.3867(14) . ?
C42 C43 1.3999(17) . ?
C43 C44 1.3946(17) . ?
C44 C45 1.3992(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.3940(19) . ?
C45 C47 1.5383(18) . ?
C46 H46 0.9500 . ?
C47 C472 1.508(3) . ?
C47 C476 1.517(3) . ?
C47 C473 1.541(3) . ?
C47 C475 1.555(2) . ?
C47 C474 1.557(3) . ?
C47 C471 1.562(2) . ?
C471 H47A 0.9800 . ?
C471 H47B 0.9800 . ?
C471 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
C472 H47E 0.9800 . ?
C472 H47F 0.9800 . ?
C473 H47G 0.9800 . ?
C473 H47H 0.9800 . ?
C473 H47I 0.9800 . ?
C474 H47J 0.9800 . ?
C474 H47K 0.9800 . ?
C474 H47L 0.9800 . ?
C475 H47M 0.9800 . ?
C475 H47N 0.9800 . ?
C475 H47O 0.9800 . ?
C476 H47P 0.9800 . ?
C476 H47Q 0.9800 . ?
C476 H47R 0.9800 . ?
O42 C424 1.435(5) . ?
O42 C421 1.445(2) . ?
C421 C422 1.500(4) . ?
C421 H42A 0.9900 . ?
C421 H42B 0.9900 . ?
C422 C423 1.564(3) . ?
C422 H42C 0.9900 . ?
C422 H42D 0.9900 . ?
C424 C425 1.494(8) . ?
C424 H42E 0.9900 . ?
C424 H42F 0.9900 . ?
C425 C423 1.533(5) . ?
C425 H42G 0.9900 . ?
C425 H42H 0.9900 . ?
C423 H42I 0.9800 . ?
C423 H42J 0.9800 . ?
C423 H42K 0.9800 . ?
C423 H42L 0.9800 . ?
C423 H42M 0.9800 . ?
C423 H42N 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 C1 C11 C16 -117.03(13) . . . . ?
C43 C1 C11 C12 61.25(15) . . . . ?
C16 C11 C12 O12 -178.08(10) . . . . ?
C1 C11 C12 O12 3.62(17) . . . . ?
C16 C11 C12 C13 6.32(17) . . . . ?
C1 C11 C12 C13 -171.97(11) . . . . ?
O12 C12 C13 C14 179.18(10) . . . . ?
C11 C12 C13 C14 -5.18(17) . . . . ?
O12 C12 C13 C2 -0.96(17) . . . . ?
C11 C12 C13 C2 174.68(11) . . . . ?
C12 C13 C14 C15 0.35(17) . . . . ?
C2 C13 C14 C15 -179.51(11) . . . . ?
C13 C14 C15 C16 3.27(18) . . . . ?
C13 C14 C15 N15 -178.91(11) . . . . ?
C12 C11 C16 C15 -2.64(17) . . . . ?
C1 C11 C16 C15 175.70(11) . . . . ?
C14 C15 C16 C11 -2.10(18) . . . . ?
N15 C15 C16 C11 -179.94(11) . . . . ?
C14 C15 N15 O152 174.29(12) . . . . ?
C16 C15 N15 O152 -7.80(17) . . . . ?
C14 C15 N15 O151 -6.38(17) . . . . ?
C16 C15 N15 O151 171.53(12) . . . . ?
C11 C12 O12 C121 77.31(14) . . . . ?
C13 C12 O12 C121 -106.94(12) . . . . ?
C12 O12 C121 C122 78.15(14) . . . . ?
O12 C121 C122 C123 119.79(14) . . . . ?
C14 C13 C2 C21 119.94(12) . . . . ?
C12 C13 C2 C21 -59.92(15) . . . . ?
C13 C2 C21 C26 104.57(13) . . . . ?
C13 C2 C21 C22 -69.99(14) . . . . ?
C26 C21 C22 O22 -179.21(10) . . . . ?
C2 C21 C22 O22 -4.56(16) . . . . ?
C26 C21 C22 C23 -3.84(17) . . . . ?
C2 C21 C22 C23 170.81(10) . . . . ?
O22 C22 C23 C24 178.29(10) . . . . ?
C21 C22 C23 C24 2.96(17) . . . . ?
O22 C22 C23 C3 4.36(17) . . . . ?
C21 C22 C23 C3 -170.97(11) . . . . ?
C22 C23 C24 C25 -0.38(17) . . . . ?
C3 C23 C24 C25 173.70(11) . . . . ?
C23 C24 C25 C26 -1.22(17) . . . . ?
C23 C24 C25 C27 -175.69(11) . . . . ?
C22 C21 C26 C25 2.18(17) . . . . ?
C2 C21 C26 C25 -172.46(11) . . . . ?
C24 C25 C26 C21 0.30(17) . . . . ?
C27 C25 C26 C21 174.75(11) . . . . ?
C26 C25 C27 C271 8.0(2) . . . . ?
C24 C25 C27 C271 -177.77(18) . . . . ?
C26 C25 C27 C276 -178.71(19) . . . . ?
C24 C25 C27 C276 -4.5(2) . . . . ?
C26 C25 C27 C273 -118.44(18) . . . . ?
C24 C25 C27 C273 55.80(19) . . . . ?
C26 C25 C27 C275 54.9(2) . . . . ?
C24 C25 C27 C275 -130.8(2) . . . . ?
C26 C25 C27 C272 129.81(15) . . . . ?
C24 C25 C27 C272 -55.95(17) . . . . ?
C26 C25 C27 C274 -56.6(2) . . . . ?
C24 C25 C27 C274 117.66(18) . . . . ?
C21 C22 O22 C221 -97.26(12) . . . . ?
C23 C22 O22 C221 87.32(13) . . . . ?
C22 O22 C221 C222 -174.06(11) . . . . ?
O22 C221 C222 C223 178.75(13) . . . . ?
C24 C23 C3 C31 -54.24(15) . . . . ?
C22 C23 C3 C31 119.63(12) . . . . ?
C23 C3 C31 C36 103.49(13) . . . . ?
C23 C3 C31 C32 -69.85(14) . . . . ?
C36 C31 C32 O32 -176.09(10) . . . . ?
C3 C31 C32 O32 -2.58(17) . . . . ?
C36 C31 C32 C33 -0.84(17) . . . . ?
C3 C31 C32 C33 172.67(11) . . . . ?
O32 C32 C33 C34 176.29(10) . . . . ?
C31 C32 C33 C34 1.01(17) . . . . ?
O32 C32 C33 C4 -0.19(16) . . . . ?
C31 C32 C33 C4 -175.46(11) . . . . ?
C32 C33 C34 C35 -0.76(17) . . . . ?
C4 C33 C34 C35 175.67(11) . . . . ?
C33 C34 C35 C36 0.38(18) . . . . ?
C33 C34 C35 N35 -178.22(10) . . . . ?
C32 C31 C36 C35 0.43(17) . . . . ?
C3 C31 C36 C35 -172.99(11) . . . . ?
C34 C35 C36 C31 -0.21(18) . . . . ?
N35 C35 C36 C31 178.39(10) . . . . ?
C34 C35 N35 O351 174.40(11) . . . . ?
C36 C35 N35 O351 -4.26(17) . . . . ?
C34 C35 N35 O352 -5.38(17) . . . . ?
C36 C35 N35 O352 175.97(11) . . . . ?
C33 C32 O32 C321 96.42(13) . . . . ?
C31 C32 O32 C321 -88.18(13) . . . . ?
C32 O32 C321 C322 176.95(11) . . . . ?
O32 C321 C322 C323 149.31(16) . . . . ?
C34 C33 C4 C41 -101.56(13) . . . . ?
C32 C33 C4 C41 74.81(14) . . . . ?
C33 C4 C41 C42 -112.73(13) . . . . ?
C33 C4 C41 C46 66.14(14) . . . . ?
C46 C41 C42 O42 175.07(10) . . . . ?
C4 C41 C42 O42 -6.05(17) . . . . ?
C46 C41 C42 C43 -5.30(17) . . . . ?
C4 C41 C42 C43 173.58(10) . . . . ?
O42 C42 C43 C44 -175.16(10) . . . . ?
C41 C42 C43 C44 5.20(17) . . . . ?
O42 C42 C43 C1 4.14(16) . . . . ?
C41 C42 C43 C1 -175.49(10) . . . . ?
C11 C1 C43 C44 -121.81(12) . . . . ?
C11 C1 C43 C42 58.90(15) . . . . ?
C42 C43 C44 C45 -0.74(17) . . . . ?
C1 C43 C44 C45 179.96(11) . . . . ?
C43 C44 C45 C46 -3.38(18) . . . . ?
C43 C44 C45 C47 172.82(11) . . . . ?
C44 C45 C46 C41 3.28(18) . . . . ?
C47 C45 C46 C41 -172.94(11) . . . . ?
C42 C41 C46 C45 0.95(18) . . . . ?
C4 C41 C46 C45 -177.95(11) . . . . ?
C46 C45 C47 C472 -165.7(3) . . . . ?
C44 C45 C47 C472 18.3(3) . . . . ?
C46 C45 C47 C476 -19.2(4) . . . . ?
C44 C45 C47 C476 164.8(3) . . . . ?
C46 C45 C47 C473 -42.7(2) . . . . ?
C44 C45 C47 C473 141.3(2) . . . . ?
C46 C45 C47 C475 111.2(3) . . . . ?
C44 C45 C47 C475 -64.8(3) . . . . ?
C46 C45 C47 C474 -139.6(3) . . . . ?
C44 C45 C47 C474 44.4(3) . . . . ?
C46 C45 C47 C471 69.0(2) . . . . ?
C44 C45 C47 C471 -107.1(2) . . . . ?
C41 C42 O42 C424 -62.4(4) . . . . ?
C43 C42 O42 C424 118.0(4) . . . . ?
C41 C42 O42 C421 -88.58(18) . . . . ?
C43 C42 O42 C421 91.79(18) . . . . ?
C42 O42 C421 C422 172.5(2) . . . . ?
C424 O42 C421 C422 47.4(5) . . . . ?
O42 C421 C422 C423 177.53(17) . . . . ?
C42 O42 C424 C425 -117.8(4) . . . . ?
C421 O42 C424 C425 -51.3(6) . . . . ?
O42 C424 C425 C423 -177.4(3) . . . . ?
C424 C425 C423 C422 47.9(5) . . . . ?
C421 C422 C423 C425 -48.8(4) . . . . ?
