#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150250.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_7150250
loop_
_publ_author_name
'Danila, Crenguta'
'Böhmer, Volker'
'Bolte, Michael'
_publ_section_title
;
 Conformational properties of cyanomethoxy calix[4]arenes.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3508
_journal_page_last               3513
_journal_paper_doi               10.1039/b507780j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C46 H48 N4 O8'
_chemical_formula_weight         784.88
_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                99.611(8)
_cell_angle_beta                 103.810(8)
_cell_angle_gamma                99.245(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3157(11)
_cell_length_b                   12.4728(12)
_cell_length_c                   17.753(2)
_cell_measurement_reflns_used    17034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.3
_cell_volume                     2138.5(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27339
_diffrn_reflns_theta_full        26.91
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0661
_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)+(0.1350P)²+0.0000P] where

P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                5324
_reflns_number_total             9052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507780j.txt
_cod_data_source_block           boeh24
_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               7150250
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 0.6705(2) 1.02790(19) 0.75093(13) 0.0593(5) Uani 1 1 d . . .
H1A H 0.7269 1.0552 0.7187 0.071 Uiso 1 1 calc R . .
H1B H 0.6398 1.0902 0.7765 0.071 Uiso 1 1 calc R . .
C11 C 0.7541(2) 0.97849(17) 0.81353(12) 0.0535(5) Uani 1 1 d . . .
C12 C 0.8301(2) 0.90087(18) 0.79163(12) 0.0536(5) Uani 1 1 d . . .
C13 C 0.8898(2) 0.83896(17) 0.84396(13) 0.0550(5) Uani 1 1 d . . .
C14 C 0.8794(2) 0.86097(19) 0.92056(13) 0.0581(5) Uani 1 1 d . . .
H14 H 0.9168 0.8205 0.9566 0.070 Uiso 1 1 calc R . .
C15 C 0.8134(2) 0.94314(18) 0.94386(12) 0.0552(5) Uani 1 1 d . . .
C16 C 0.7495(2) 1.00124(18) 0.89157(13) 0.0554(5) Uani 1 1 d . . .
H16 H 0.7038 1.0550 0.9087 0.066 Uiso 1 1 calc R . .
N15 N 0.8088(2) 0.96920(19) 1.02653(12) 0.0676(5) Uani 1 1 d . . .
O151 O 0.7717(2) 1.05343(18) 1.04982(11) 0.0896(6) Uani 1 1 d . . .
O152 O 0.8444(3) 0.9076(2) 1.06970(12) 0.1030(7) Uani 1 1 d . . .
O12 O 0.83881(17) 0.88112(15) 0.71461(9) 0.0678(4) Uani 1 1 d . . .
C17 C 0.9590(4) 0.9478(4) 0.7055(2) 0.1030(10) Uani 1 1 d . . .
H17A H 0.9567 1.0257 0.7204 0.124 Uiso 1 1 calc R . .
H17B H 1.0390 0.9343 0.7411 0.124 Uiso 1 1 calc R . .
C18 C 0.9697(8) 0.9247(7) 0.6281(4) 0.212(4) Uani 1 1 d . . .
H18 H 0.9098 0.8601 0.5969 0.254 Uiso 1 1 calc R . .
C19 C 1.0356(16) 0.9677(15) 0.5952(7) 0.413(11) Uani 1 1 d . . .
H19A H 1.0990 1.0331 0.6211 0.495 Uiso 1 1 calc R . .
H19B H 1.0266 0.9378 0.5422 0.495 Uiso 1 1 calc R . .
C2 C 0.9598(2) 0.74714(19) 0.81701(15) 0.0618(5) Uani 1 1 d . . .
H2A H 0.9637 0.7479 0.7630 0.074 Uiso 1 1 calc R . .
H2B H 1.0529 0.7632 0.8504 0.074 Uiso 1 1 calc R . .
C21 C 0.8911(2) 0.63213(18) 0.81959(13) 0.0568(5) Uani 1 1 d . . .
C22 C 0.7506(2) 0.59386(18) 0.78993(12) 0.0559(5) Uani 1 1 d . . .
C23 C 0.6847(2) 0.49098(18) 0.79764(14) 0.0618(5) Uani 1 1 d . . .
C24 C 0.7678(3) 0.4218(2) 0.82755(15) 0.0678(6) Uani 1 1 d . . .
H24 H 0.7264 0.3521 0.8321 0.081 Uiso 1 1 calc R . .
C25 C 0.9098(3) 0.45145(19) 0.85108(14) 0.0654(6) Uani 1 1 d . . .
C26 C 0.9684(2) 0.55861(19) 0.84886(14) 0.0638(6) Uani 1 1 d . . .
H26 H 1.0627 0.5823 0.8676 0.077 Uiso 1 1 calc R . .
C27 C 0.9966(3) 0.3675(2) 0.87540(17) 0.0817(8) Uani 1 1 d . . .
C271 C 0.9928(6) 0.2879(4) 0.7999(3) 0.160(2) Uani 1 1 d . . .
H27A H 0.8997 0.2562 0.7706 0.240 Uiso 1 1 calc R . .
H27B H 1.0387 0.2297 0.8133 0.240 Uiso 1 1 calc R . .
H27C H 1.0377 0.3275 0.7681 0.240 Uiso 1 1 calc R . .
C272 C 0.9296(5) 0.2952(4) 0.9221(3) 0.1450(18) Uani 1 1 d . . .
H27D H 0.8386 0.2590 0.8911 0.217 Uiso 1 1 calc R . .
H27E H 0.9258 0.3406 0.9706 0.217 Uiso 1 1 calc R . .
H27F H 0.9818 0.2401 0.9344 0.217 Uiso 1 1 calc R . .
C273 C 1.1367(4) 0.4210(4) 0.9254(4) 0.182(3) Uani 1 1 d . . .
H27G H 1.1861 0.3647 0.9388 0.273 Uiso 1 1 calc R . .
H27H H 1.1319 0.4675 0.9731 0.273 Uiso 1 1 calc R . .
H27I H 1.1829 0.4654 0.8965 0.273 Uiso 1 1 calc R . .
O22 O 0.67455(15) 0.66441(12) 0.75467(9) 0.0599(4) Uani 1 1 d . . .
C28 C 0.6348(3) 0.6377(2) 0.67083(16) 0.0793(7) Uani 1 1 d . . .
H28A H 0.5923 0.6955 0.6515 0.095 Uiso 1 1 calc R . .
H28B H 0.5672 0.5686 0.6528 0.095 Uiso 1 1 calc R . .
C29 C 0.7489(4) 0.6261(3) 0.63660(18) 0.0963(9) Uani 1 1 d . . .
N29 N 0.8385(5) 0.6145(4) 0.6109(2) 0.1413(14) Uani 1 1 d . . .
C3 C 0.5300(3) 0.4551(2) 0.77465(18) 0.0747(7) Uani 1 1 d . . .
H3A H 0.4960 0.4362 0.7172 0.090 Uiso 1 1 calc R . .
H3B H 0.5053 0.3888 0.7943 0.090 Uiso 1 1 calc R . .
C31 C 0.4620(2) 0.54447(19) 0.80729(16) 0.0662(6) Uani 1 1 d . . .
C32 C 0.3713(2) 0.5915(2) 0.75760(15) 0.0648(6) Uani 1 1 d . . .
C33 C 0.3252(2) 0.6851(2) 0.78508(15) 0.0643(6) Uani 1 1 d . . .
C34 C 0.3595(2) 0.7262(2) 0.86641(15) 0.0674(6) Uani 1 1 d . . .
H34 H 0.3289 0.7878 0.8871 0.081 Uiso 1 1 calc R . .
C35 C 0.4402(3) 0.6740(2) 0.91637(16) 0.0700(6) Uani 1 1 d . . .
C36 C 0.4946(2) 0.5864(2) 0.88844(16) 0.0703(6) Uani 1 1 d . . .
H36 H 0.5523 0.5558 0.9236 0.084 Uiso 1 1 calc R . .
N35 N 0.4713(3) 0.7152(3) 1.00251(16) 0.0943(8) Uani 1 1 d . . .
O351 O 0.5377(4) 0.6679(3) 1.04659(16) 0.1490(13) Uani 1 1 d . . .
O352 O 0.4265(4) 0.7923(3) 1.02728(16) 0.1588(15) Uani 1 1 d . . .
O32 O 0.33187(19) 0.54776(16) 0.67713(12) 0.0850(5) Uani 1 1 d . . .
C37 C 0.2138(6) 0.4569(5) 0.6550(4) 0.183(3) Uani 1 1 d . A .
H37A H 0.2382 0.4048 0.6881 0.220 Uiso 1 1 calc R . .
H37B H 0.1430 0.4878 0.6728 0.220 Uiso 1 1 calc R . .
C38 C 0.1647(10) 0.4072(10) 0.5966(7) 0.304(7) Uani 1 1 d . . .
H38 H 0.1273 0.4449 0.5585 0.365 Uiso 0.513(13) 1 calc PR A 1
H38' H 0.2099 0.3564 0.5750 0.365 Uiso 0.487(13) 1 calc PR A 2
C39 C 0.1500(15) 0.2893(11) 0.5699(9) 0.198(7) Uani 0.513(13) 1 d P A 1
H39A H 0.1854 0.2472 0.6053 0.237 Uiso 0.513(13) 1 calc PR A 1
H39B H 0.1050 0.2552 0.5173 0.237 Uiso 0.513(13) 1 calc PR A 1
C39' C 0.0295(11) 0.4149(15) 0.5483(8) 0.206(8) Uani 0.487(13) 1 d P A 2
H39C H -0.0180 0.4650 0.5684 0.247 Uiso 0.487(13) 1 calc PR A 2
H39D H -0.0080 0.3696 0.4979 0.247 Uiso 0.487(13) 1 calc PR A 2
C4 C 0.2477(2) 0.7462(2) 0.72802(16) 0.0709(6) Uani 1 1 d . . .
H4A H 0.2090 0.7999 0.7570 0.085 Uiso 1 1 calc R . .
H4B H 0.1733 0.6935 0.6885 0.085 Uiso 1 1 calc R . .
C41 C 0.3419(2) 0.8059(2) 0.68703(13) 0.0631(6) Uani 1 1 d . . .
C42 C 0.4451(2) 0.89759(19) 0.72983(12) 0.0556(5) Uani 1 1 d . . .
C43 C 0.5479(2) 0.94110(19) 0.69829(12) 0.0565(5) Uani 1 1 d . . .
C44 C 0.5377(3) 0.8987(2) 0.61874(13) 0.0665(6) Uani 1 1 d . . .
H44 H 0.6052 0.9273 0.5965 0.080 Uiso 1 1 calc R . .
C45 C 0.4284(3) 0.8142(2) 0.57175(13) 0.0740(7) Uani 1 1 d . . .
C46 C 0.3354(3) 0.7679(2) 0.60811(15) 0.0734(7) Uani 1 1 d . . .
H46 H 0.2654 0.7085 0.5782 0.088 Uiso 1 1 calc R . .
C47 C 0.4139(4) 0.7703(3) 0.48284(16) 0.1012(11) Uani 1 1 d . . .
C471 C 0.5313(7) 0.8326(5) 0.4556(2) 0.165(2) Uani 1 1 d . . .
H47A H 0.5307 0.9106 0.4644 0.247 Uiso 1 1 calc R . .
H47B H 0.5186 0.8041 0.4001 0.247 Uiso 1 1 calc R . .
H47C H 0.6171 0.8218 0.4854 0.247 Uiso 1 1 calc R . .
C472 C 0.2884(7) 0.7986(7) 0.4360(2) 0.194(3) Uani 1 1 d . . .
H47D H 0.2935 0.8771 0.4504 0.291 Uiso 1 1 calc R . .
H47E H 0.2097 0.7591 0.4472 0.291 Uiso 1 1 calc R . .
H47F H 0.2812 0.7777 0.3804 0.291 Uiso 1 1 calc R . .
C473 C 0.4211(10) 0.6510(4) 0.4680(3) 0.210(4) Uani 1 1 d . . .
H47G H 0.4131 0.6249 0.4127 0.315 Uiso 1 1 calc R . .
H47H H 0.3479 0.6087 0.4823 0.315 Uiso 1 1 calc R . .
H47I H 0.5069 0.6422 0.4993 0.315 Uiso 1 1 calc R . .
O42 O 0.45137(16) 0.94404(14) 0.80784(9) 0.0636(4) Uani 1 1 d . . .
C48 C 0.3638(3) 1.0185(3) 0.81627(17) 0.0813(7) Uani 1 1 d . . .
H48A H 0.3840 1.0531 0.8721 0.098 Uiso 1 1 calc R . .
H48B H 0.2705 0.9763 0.7997 0.098 Uiso 1 1 calc R . .
C49 C 0.3736(4) 1.1054(3) 0.7714(2) 0.0916(9) Uani 1 1 d . . .
N49 N 0.3785(5) 1.1726(3) 0.7360(3) 0.1475(15) Uani 1 1 d . . .
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 110.46(17) . . ?
C11 C1 H1A 109.6 . . ?
C43 C1 H1A 109.6 . . ?
C11 C1 H1B 109.6 . . ?
C43 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C16 C11 C12 118.22(18) . . ?
C16 C11 C1 121.58(18) . . ?
C12 C11 C1 120.01(19) . . ?
O12 C12 C13 119.42(18) . . ?
O12 C12 C11 118.26(18) . . ?
C13 C12 C11 122.22(19) . . ?
C14 C13 C12 117.92(19) . . ?
C14 C13 C2 120.44(19) . . ?
C12 C13 C2 121.6(2) . . ?
C13 C14 C15 119.87(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 N15 119.26(19) . . ?
C16 C15 N15 118.40(19) . . ?
C11 C16 C15 119.14(19) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
O152 N15 O151 122.3(2) . . ?
O152 N15 C15 119.0(2) . . ?
O151 N15 C15 118.7(2) . . ?
C12 O12 C17 112.5(2) . . ?
C18 C17 O12 112.3(4) . . ?
C18 C17 H17A 109.1 . . ?
O12 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
O12 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 133.5(11) . . ?
C19 C18 H18 113.2 . . ?
C17 C18 H18 113.2 . . ?
C18 C19 H19A 120.0 . . ?
C18 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
C21 C2 C13 114.55(18) . . ?
C21 C2 H2A 108.6 . . ?
C13 C2 H2A 108.6 . . ?
C21 C2 H2B 108.6 . . ?
C13 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C22 C21 C26 117.7(2) . . ?
C22 C21 C2 121.74(18) . . ?
C26 C21 C2 120.5(2) . . ?
C21 C22 C23 122.19(19) . . ?
C21 C22 O22 117.69(19) . . ?
C23 C22 O22 120.06(19) . . ?
C24 C23 C22 116.6(2) . . ?
C24 C23 C3 121.1(2) . . ?
C22 C23 C3 122.30(19) . . ?
C23 C24 C25 123.4(2) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 117.0(2) . . ?
C26 C25 C27 121.9(2) . . ?
C24 C25 C27 121.1(2) . . ?
C25 C26 C21 122.4(2) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C273 C27 C271 113.7(4) . . ?
C273 C27 C272 107.6(4) . . ?
C271 C27 C272 104.7(4) . . ?
C273 C27 C25 113.1(3) . . ?
C271 C27 C25 107.3(2) . . ?
C272 C27 C25 110.2(3) . . ?
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 . . ?
C22 O22 C28 114.56(17) . . ?
O22 C28 C29 113.1(2) . . ?
O22 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
O22 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
N29 C29 C28 178.0(4) . . ?
C31 C3 C23 112.7(2) . . ?
C31 C3 H3A 109.1 . . ?
C23 C3 H3A 109.1 . . ?
C31 C3 H3B 109.1 . . ?
C23 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C36 C31 C32 117.8(2) . . ?
C36 C31 C3 120.2(2) . . ?
C32 C31 C3 122.0(2) . . ?
O32 C32 C33 118.0(2) . . ?
O32 C32 C31 119.0(2) . . ?
C33 C32 C31 122.9(2) . . ?
C34 C33 C32 118.1(2) . . ?
C34 C33 C4 120.4(2) . . ?
C32 C33 C4 121.3(2) . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 122.7(2) . . ?
C36 C35 N35 118.8(2) . . ?
C34 C35 N35 118.6(2) . . ?
C35 C36 C31 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
O352 N35 O351 121.6(3) . . ?
O352 N35 C35 119.3(3) . . ?
O351 N35 C35 119.0(3) . . ?
C32 O32 C37 111.6(3) . . ?
C38 C37 O32 126.5(9) . . ?
C38 C37 H37A 105.7 . . ?
O32 C37 H37A 105.7 . . ?
C38 C37 H37B 105.7 . . ?
O32 C37 H37B 105.7 . . ?
H37A C37 H37B 106.1 . . ?
C37 C38 C39 127.8(15) . . ?
C37 C38 C39' 123.8(13) . . ?
C39 C38 C39' 96.5(10) . . ?
C37 C38 H38 116.1 . . ?
C39 C38 H38 116.1 . . ?
C39' C38 H38 40.4 . . ?
C37 C38 H38' 118.1 . . ?
C39 C38 H38' 39.5 . . ?
C39' C38 H38' 118.1 . . ?
H38 C38 H38' 109.9 . . ?
C38 C39 H39A 120.0 . . ?
C38 C39 H39B 120.0 . . ?
H39A C39 H39B 120.0 . . ?
C38 C39' H39C 120.0 . . ?
C38 C39' H39D 120.0 . . ?
H39C C39' H39D 120.0 . . ?
C33 C4 C41 110.77(18) . . ?
C33 C4 H4A 109.5 . . ?
C41 C4 H4A 109.5 . . ?
C33 C4 H4B 109.5 . . ?
C41 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C46 C41 C42 117.4(2) . . ?
C46 C41 C4 121.9(2) . . ?
C42 C41 C4 120.6(2) . . ?
C43 C42 O42 118.07(19) . . ?
C43 C42 C41 121.9(2) . . ?
O42 C42 C41 120.0(2) . . ?
C42 C43 C44 118.1(2) . . ?
C42 C43 C1 120.16(19) . . ?
C44 C43 C1 121.7(2) . . ?
C43 C44 C45 121.4(2) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 117.8(2) . . ?
C46 C45 C47 120.6(3) . . ?
C44 C45 C47 121.6(3) . . ?
C41 C46 C45 122.9(2) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C473 C47 C472 116.1(5) . . ?
C473 C47 C45 110.3(3) . . ?
C472 C47 C45 107.9(3) . . ?
C473 C47 C471 106.7(5) . . ?
C472 C47 C471 104.3(4) . . ?
C45 C47 C471 111.6(3) . . ?
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 . . ?
C42 O42 C48 114.98(17) . . ?
O42 C48 C49 114.8(2) . . ?
O42 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
O42 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
N49 C49 C48 178.7(4) . . ?
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 1.517(3) . ?
C1 C43 1.518(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 C16 1.381(3) . ?
C11 C12 1.402(3) . ?
C12 O12 1.376(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.375(3) . ?
C13 C2 1.519(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 N15 1.463(3) . ?
C16 H16 0.9300 . ?
N15 O152 1.210(3) . ?
N15 O151 1.217(3) . ?
O12 C17 1.437(4) . ?
C17 C18 1.391(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.125(10) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C2 C21 1.507(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 C22 1.392(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.397(3) . ?
C22 O22 1.397(2) . ?
C23 C24 1.392(3) . ?
C23 C3 1.520(4) . ?
C24 C25 1.392(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 C27 1.533(3) . ?
C26 H26 0.9300 . ?
C27 C273 1.484(5) . ?
C27 C271 1.517(5) . ?
C27 C272 1.518(6) . ?
C271 H27A 0.9600 . ?
C271 H27B 0.9600 . ?
C271 H27C 0.9600 . ?
C272 H27D 0.9600 . ?
C272 H27E 0.9600 . ?
C272 H27F 0.9600 . ?
C273 H27G 0.9600 . ?
C273 H27H 0.9600 . ?
C273 H27I 0.9600 . ?
O22 C28 1.412(3) . ?
C28 C29 1.464(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N29 1.142(5) . ?
C3 C31 1.517(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C31 C36 1.387(4) . ?
C31 C32 1.397(3) . ?
C32 O32 1.376(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.387(4) . ?
C33 C4 1.521(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(4) . ?
C35 N35 1.468(4) . ?
C36 H36 0.9300 . ?
N35 O352 1.197(4) . ?
N35 O351 1.207(3) . ?
O32 C37 1.450(5) . ?
C37 C38 1.073(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.439(16) . ?
C38 C39' 1.480(16) . ?
C38 H38 0.9300 . ?
C38 H38' 0.9300 . ?
C39 H39A 0.9300 . ?
C39 H39B 0.9300 . ?
C39' H39C 0.9300 . ?
C39' H39D 0.9300 . ?
C4 C41 1.521(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C41 C46 1.384(4) . ?
C41 C42 1.397(3) . ?
C42 C43 1.390(3) . ?
C42 O42 1.391(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.397(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(4) . ?
C45 C47 1.545(4) . ?
C46 H46 0.9300 . ?
C47 C473 1.484(6) . ?
C47 C472 1.490(6) . ?
C47 C471 1.551(7) . ?
C471 H47A 0.9600 . ?
C471 H47B 0.9600 . ?
C471 H47C 0.9600 . ?
C472 H47D 0.9600 . ?
C472 H47E 0.9600 . ?
C472 H47F 0.9600 . ?
C473 H47G 0.9600 . ?
C473 H47H 0.9600 . ?
C473 H47I 0.9600 . ?
O42 C48 1.409(3) . ?
C48 C49 1.453(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N49 1.131(5) . ?
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 -104.0(2) . . . . ?
C43 C1 C11 C12 70.8(3) . . . . ?
C16 C11 C12 O12 -177.70(19) . . . . ?
C1 C11 C12 O12 7.3(3) . . . . ?
C16 C11 C12 C13 6.1(3) . . . . ?
C1 C11 C12 C13 -168.9(2) . . . . ?
O12 C12 C13 C14 179.87(19) . . . . ?
C11 C12 C13 C14 -3.9(3) . . . . ?
O12 C12 C13 C2 -2.4(3) . . . . ?
C11 C12 C13 C2 173.8(2) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C2 C13 C14 C15 -178.8(2) . . . . ?
C13 C14 C15 C16 3.8(3) . . . . ?
C13 C14 C15 N15 -177.14(19) . . . . ?
C12 C11 C16 C15 -3.2(3) . . . . ?
C1 C11 C16 C15 171.7(2) . . . . ?
C14 C15 C16 C11 -1.6(3) . . . . ?
N15 C15 C16 C11 179.34(19) . . . . ?
C14 C15 N15 O152 -11.0(3) . . . . ?
C16 C15 N15 O152 168.1(2) . . . . ?
C14 C15 N15 O151 167.5(2) . . . . ?
C16 C15 N15 O151 -13.4(3) . . . . ?
C13 C12 O12 C17 -89.3(3) . . . . ?
C11 C12 O12 C17 94.4(3) . . . . ?
C12 O12 C17 C18 177.9(5) . . . . ?
O12 C17 C18 C19 167.2(16) . . . . ?
C14 C13 C2 C21 62.8(3) . . . . ?
C12 C13 C2 C21 -114.9(2) . . . . ?
C13 C2 C21 C22 46.1(3) . . . . ?
C13 C2 C21 C26 -136.8(2) . . . . ?
C26 C21 C22 C23 8.0(3) . . . . ?
C2 C21 C22 C23 -174.8(2) . . . . ?
C26 C21 C22 O22 -174.85(19) . . . . ?
C2 C21 C22 O22 2.3(3) . . . . ?
C21 C22 C23 C24 -7.9(3) . . . . ?
O22 C22 C23 C24 175.0(2) . . . . ?
C21 C22 C23 C3 172.2(2) . . . . ?
O22 C22 C23 C3 -4.8(3) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C3 C23 C24 C25 -178.6(2) . . . . ?
C23 C24 C25 C26 4.3(4) . . . . ?
C23 C24 C25 C27 -173.5(2) . . . . ?
C24 C25 C26 C21 -4.2(4) . . . . ?
C27 C25 C26 C21 173.6(2) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
C2 C21 C26 C25 -178.9(2) . . . . ?
C26 C25 C27 C273 23.4(5) . . . . ?
C24 C25 C27 C273 -158.8(4) . . . . ?
C26 C25 C27 C271 -102.8(4) . . . . ?
C24 C25 C27 C271 75.0(4) . . . . ?
C26 C25 C27 C272 143.8(3) . . . . ?
C24 C25 C27 C272 -38.4(4) . . . . ?
C21 C22 O22 C28 102.2(2) . . . . ?
C23 C22 O22 C28 -80.6(3) . . . . ?
C22 O22 C28 C29 -52.0(3) . . . . ?
O22 C28 C29 N29 64(12) . . . . ?
C24 C23 C3 C31 132.7(3) . . . . ?
C22 C23 C3 C31 -47.4(3) . . . . ?
C23 C3 C31 C36 -58.3(3) . . . . ?
C23 C3 C31 C32 118.2(3) . . . . ?
C36 C31 C32 O32 -176.8(2) . . . . ?
C3 C31 C32 O32 6.6(3) . . . . ?
C36 C31 C32 C33 7.4(4) . . . . ?
C3 C31 C32 C33 -169.2(2) . . . . ?
O32 C32 C33 C34 177.1(2) . . . . ?
C31 C32 C33 C34 -7.1(3) . . . . ?
O32 C32 C33 C4 -7.1(3) . . . . ?
C31 C32 C33 C4 168.7(2) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C4 C33 C34 C35 -174.5(2) . . . . ?
C33 C34 C35 C36 3.8(4) . . . . ?
C33 C34 C35 N35 -177.5(2) . . . . ?
C34 C35 C36 C31 -3.5(4) . . . . ?
N35 C35 C36 C31 177.9(2) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
C3 C31 C36 C35 174.7(2) . . . . ?
C36 C35 N35 O352 178.8(4) . . . . ?
C34 C35 N35 O352 0.1(5) . . . . ?
C36 C35 N35 O351 -3.8(5) . . . . ?
C34 C35 N35 O351 177.5(3) . . . . ?
C33 C32 O32 C37 -96.3(4) . . . . ?
C31 C32 O32 C37 87.7(4) . . . . ?
C32 O32 C37 C38 -178.1(11) . . . . ?
O32 C37 C38 C39 118.1(14) . . . . ?
O32 C37 C38 C39' -108.1(13) . . . . ?
C34 C33 C4 C41 105.7(3) . . . . ?
C32 C33 C4 C41 -70.0(3) . . . . ?
C33 C4 C41 C46 106.6(2) . . . . ?
C33 C4 C41 C42 -68.9(3) . . . . ?
C46 C41 C42 C43 -7.8(3) . . . . ?
C4 C41 C42 C43 167.88(19) . . . . ?
C46 C41 C42 O42 175.83(18) . . . . ?
C4 C41 C42 O42 -8.5(3) . . . . ?
O42 C42 C43 C44 -176.53(18) . . . . ?
C41 C42 C43 C44 7.0(3) . . . . ?
O42 C42 C43 C1 6.5(3) . . . . ?
C41 C42 C43 C1 -169.89(18) . . . . ?
C11 C1 C43 C42 65.6(3) . . . . ?
C11 C1 C43 C44 -111.3(2) . . . . ?
C42 C43 C44 C45 -0.6(3) . . . . ?
C1 C43 C44 C45 176.3(2) . . . . ?
C43 C44 C45 C46 -4.7(3) . . . . ?
C43 C44 C45 C47 177.6(2) . . . . ?
C42 C41 C46 C45 2.2(3) . . . . ?
C4 C41 C46 C45 -173.4(2) . . . . ?
C44 C45 C46 C41 3.9(4) . . . . ?
C47 C45 C46 C41 -178.4(2) . . . . ?
C46 C45 C47 C473 -60.3(5) . . . . ?
C44 C45 C47 C473 117.3(5) . . . . ?
C46 C45 C47 C472 67.4(5) . . . . ?
C44 C45 C47 C472 -115.0(4) . . . . ?
C46 C45 C47 C471 -178.6(3) . . . . ?
C44 C45 C47 C471 -1.0(5) . . . . ?
C43 C42 O42 C48 101.5(2) . . . . ?
C41 C42 O42 C48 -82.0(3) . . . . ?
C42 O42 C48 C49 -51.2(3) . . . . ?
O42 C48 C49 N49 135(16) . . . . ?
