#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101843
loop_
_publ_author_name
'Ferguson, George'
_publ_section_title
;
 Crystal Engineering Using Trisphenols. Three-Dimensional
 Hydrogen-Bonding Networks in 1,1,1-Tris(4-hydroxyphenyl)ethane, its
 Hydrated Adduct with 1,4-Diazabicyclo[2.2.2]octane (1/1/1) and its
 Adduct with Piperazine (4/3)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              534
_journal_page_last               543
_journal_paper_doi               10.1107/S010876819601405X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '4(C20 H18 O3) 3(C4 H10 N2)'
_chemical_formula_sum            'C92 H102 N6 O12'
_chemical_formula_weight         1483.80
_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'
_cell_angle_alpha                113.738(6)
_cell_angle_beta                 100.839(6)
_cell_angle_gamma                102.438(7)
_cell_formula_units_Z            1
_cell_length_a                   12.5049(11)
_cell_length_b                   12.7046(10)
_cell_length_c                   14.6226(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      9.3
_cell_volume                     1976.1(3)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
'NRCVAX94, PLATON (Spek, 1995a) and PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93  and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.1846
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6910
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.866
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_hydrogen_treatment
'riding (C-H 0.93 to 0.97, N-H 0.90, O-H 0.82\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.2061
_refine_ls_R_factor_obs          0.0542
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1311
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          2455
_reflns_number_total             6910
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab0362.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2101843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.1611(2) 0.0938(2) 0.2901(2) 0.0600(8) Uani d . 1 O
O2 0.1312(2) 0.7820(2) 0.2845(2) 0.0516(7) Uani d . 1 O
O3 0.0805(3) 0.6982(3) 0.9016(2) 0.0546(7) Uani d . 1 O
C1 0.2798(3) 0.5983(3) 0.5676(3) 0.0355(9) Uani d . 1 C
C2 0.4119(3) 0.6590(3) 0.6184(3) 0.0487(10) Uani d . 1 C
C11 0.2520(3) 0.4610(3) 0.5014(3) 0.0352(9) Uani d . 1 C
C12 0.3125(3) 0.4169(3) 0.4330(3) 0.0451(10) Uani d . 1 C
C13 0.2822(3) 0.2951(3) 0.3643(3) 0.0475(10) Uani d . 1 C
C14 0.1891(3) 0.2131(3) 0.3628(3) 0.0376(9) Uani d . 1 C
C15 0.1282(3) 0.2526(3) 0.4303(3) 0.0425(10) Uani d . 1 C
C16 0.1593(3) 0.3755(3) 0.4989(3) 0.0412(10) Uani d . 1 C
C21 0.2379(3) 0.6499(3) 0.4933(3) 0.0333(9) Uani d . 1 C
C22 0.2848(3) 0.7696(3) 0.5151(3) 0.0514(11) Uani d . 1 C
C23 0.2483(3) 0.8132(3) 0.4469(3) 0.0525(11) Uani d . 1 C
C24 0.1622(3) 0.7371(3) 0.3535(3) 0.0408(10) Uani d . 1 C
C25 0.1103(3) 0.6204(3) 0.3322(3) 0.0490(11) Uani d . 1 C
C26 0.1492(3) 0.5775(3) 0.4008(3) 0.0429(10) Uani d . 1 C
C31 0.2240(3) 0.6261(3) 0.6558(3) 0.0322(9) Uani d . 1 C
C32 0.2540(3) 0.5919(3) 0.7330(3) 0.0412(10) Uani d . 1 C
C33 0.2064(3) 0.6156(3) 0.8138(3) 0.0394(9) Uani d . 1 C
C34 0.1265(3) 0.6754(3) 0.8204(3) 0.0373(9) Uani d . 1 C
C35 0.0925(3) 0.7073(3) 0.7434(3) 0.0413(10) Uani d . 1 C
C36 0.1412(3) 0.6837(3) 0.6623(3) 0.0416(10) Uani d . 1 C
O4 0.0052(2) 0.9201(2) 0.2931(3) 0.0740(9) Uani d . 1 O
O5 -0.7377(2) 0.9719(3) 0.1493(2) 0.0641(8) Uani d . 1 O
O6 -0.6843(2) 0.2305(2) 0.0682(3) 0.0847(10) Uani d . 1 O
C3 -0.4530(3) 0.7429(3) 0.2988(3) 0.0389(9) Uani d . 1 C
C4 -0.4369(3) 0.7783(3) 0.4166(3) 0.0543(11) Uani d . 1 C
C41 -0.3320(3) 0.7865(3) 0.2907(3) 0.0423(10) Uani d . 1 C
C42 -0.2987(4) 0.8767(4) 0.2633(3) 0.0674(13) Uani d . 1 C
C43 -0.1868(4) 0.9215(4) 0.2645(4) 0.0762(15) Uani d . 1 C
C44 -0.1053(3) 0.8740(3) 0.2919(3) 0.0527(11) Uani d . 1 C
C45 -0.1358(3) 0.7835(4) 0.3203(3) 0.0594(12) Uani d . 1 C
C46 -0.2474(3) 0.7410(3) 0.3187(3) 0.0590(12) Uani d . 1 C
C51 -0.5312(3) 0.8053(3) 0.2621(3) 0.0353(9) Uani d . 1 C
C52 -0.5912(3) 0.7578(3) 0.1569(3) 0.0426(10) Uani d . 1 C
C53 -0.6598(3) 0.8137(3) 0.1201(3) 0.0414(10) Uani d . 1 C
C54 -0.6692(3) 0.9203(3) 0.1894(3) 0.0417(10) Uani d . 1 C
C55 -0.6082(3) 0.9717(3) 0.2931(3) 0.0502(11) Uani d . 1 C
C56 -0.5412(3) 0.9140(3) 0.3280(3) 0.0490(11) Uani d . 1 C
C61 -0.5112(3) 0.6044(3) 0.2336(3) 0.0388(9) Uani d . 1 C
C62 -0.6107(3) 0.5496(4) 0.2482(3) 0.0526(11) Uani d . 1 C
C63 -0.6677(3) 0.4261(4) 0.1915(3) 0.0533(11) Uani d . 1 C
C64 -0.6271(3) 0.3527(4) 0.1192(3) 0.0527(11) Uani d . 1 C
C65 -0.5308(4) 0.4048(4) 0.0999(3) 0.0600(12) Uani d . 1 C
C66 -0.4743(3) 0.5295(3) 0.1563(3) 0.0508(11) Uani d . 1 C
N71 0.0641(3) 0.6229(3) 0.0854(2) 0.0516(9) Uani d . 1 N
C72 0.1121(3) 0.5218(4) 0.0612(3) 0.0619(12) Uani d . 1 C
C73 -0.0616(3) 0.5750(4) 0.0517(3) 0.0577(12) Uani d . 1 C
N81 -0.0157(3) 0.8746(3) 0.9292(3) 0.0670(10) Uani d . 1 N
C82 -0.0374(4) 0.9063(3) 1.0278(3) 0.0568(11) Uani d . 1 C
C83 0.0673(4) 0.9777(3) 0.9314(3) 0.0628(12) Uani d . 1 C
N91 -0.5499(3) 0.0906(3) -0.0081(3) 0.0756(11) Uani d . 1 N
C92 -0.6072(4) -0.0372(4) -0.0763(3) 0.0722(14) Uani d . 1 C
C93 -0.4723(4) 0.1124(4) 0.0888(3) 0.0689(13) Uani d . 1 C
H1 0.1160 0.0505 0.3047 0.090 Uiso calc R 1 H
H2 0.1053 0.7262 0.2244 0.077 Uiso calc R 1 H
H3 0.0535 0.7534 0.9091 0.15(3) Uiso calc R 1 H
H2A 0.4294 0.7449 0.6598 0.073 Uiso calc R 1 H
H2B 0.4483 0.6444 0.5643 0.073 Uiso calc R 1 H
H2C 0.4397 0.6252 0.6624 0.073 Uiso calc R 1 H
H12 0.3758 0.4712 0.4332 0.054 Uiso calc R 1 H
H13 0.3248 0.2683 0.3191 0.057 Uiso calc R 1 H
H15 0.0659 0.1974 0.4303 0.051 Uiso calc R 1 H
H16 0.1170 0.4014 0.5446 0.049 Uiso calc R 1 H
H22 0.3430 0.8224 0.5779 0.062 Uiso calc R 1 H
H23 0.2818 0.8941 0.4639 0.063 Uiso calc R 1 H
H25 0.0487 0.5695 0.2716 0.059 Uiso calc R 1 H
H26 0.1142 0.4968 0.3840 0.052 Uiso calc R 1 H
H32 0.3080 0.5515 0.7303 0.049 Uiso calc R 1 H
H33 0.2285 0.5910 0.8643 0.047 Uiso calc R 1 H
H35 0.0364 0.7451 0.7454 0.050 Uiso calc R 1 H
H36 0.1177 0.7070 0.6112 0.050 Uiso calc R 1 H
H4 0.0417 0.8753 0.2984 0.111 Uiso calc R 1 H
H5 -0.7517 1.0231 0.1971 0.096 Uiso calc R 1 H
H6 -0.6434 0.1945 0.0395 0.127 Uiso calc R 1 H
H4A -0.3878 0.7388 0.4387 0.081 Uiso calc R 1 H
H4B -0.5104 0.7531 0.4259 0.081 Uiso calc R 1 H
H4C -0.4024 0.8648 0.4579 0.081 Uiso calc R 1 H
H42 -0.3532 0.9091 0.2431 0.081 Uiso calc R 1 H
H43 -0.1671 0.9840 0.2467 0.091 Uiso calc R 1 H
H45 -0.0811 0.7512 0.3405 0.071 Uiso calc R 1 H
H46 -0.2667 0.6792 0.3373 0.071 Uiso calc R 1 H
H52 -0.5852 0.6858 0.1091 0.051 Uiso calc R 1 H
H53 -0.6991 0.7791 0.0489 0.050 Uiso calc R 1 H
H55 -0.6117 1.0456 0.3401 0.060 Uiso calc R 1 H
H56 -0.5011 0.9501 0.3992 0.059 Uiso calc R 1 H
H62 -0.6398 0.5975 0.2976 0.063 Uiso calc R 1 H
H63 -0.7346 0.3925 0.2028 0.064 Uiso calc R 1 H
H65 -0.5036 0.3564 0.0491 0.072 Uiso calc R 1 H
H66 -0.4101 0.5633 0.1418 0.061 Uiso calc R 1 H
H71 0.0867 0.6656 0.0521 0.062 Uiso calc R 1 H
H72A 0.0982 0.4850 0.1064 0.074 Uiso calc R 1 H
H72B 0.1947 0.5541 0.0770 0.074 Uiso calc R 1 H
H73A -0.0922 0.6413 0.0606 0.069 Uiso calc R 1 H
H73B -0.0853 0.5413 0.0963 0.069 Uiso calc R 1 H
H81 -0.0822 0.8508 0.8785 0.080 Uiso calc R 1 H
H82A 0.0303 0.9154 1.0790 0.068 Uiso calc R 1 H
H82B -0.1003 0.8405 1.0203 0.068 Uiso calc R 1 H
H83A 0.0716 0.9565 0.8609 0.075 Uiso calc R 1 H
H83B 0.1428 0.9920 0.9753 0.075 Uiso calc R 1 H
H91 -0.5102 0.1229 -0.0411 0.091 Uiso calc R 1 H
H92A -0.6468 -0.0483 -0.1449 0.087 Uiso calc R 1 H
H92B -0.6649 -0.0670 -0.0487 0.087 Uiso calc R 1 H
H93A -0.5173 0.0965 0.1319 0.083 Uiso calc R 1 H
H93B -0.4260 0.1977 0.1263 0.083 Uiso calc R 1 H
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -5 1
5 -1 -3
0 0 5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
C11 C1 C31 . 111.4(3)
C11 C1 C21 . 108.0(3)
C31 C1 C21 . 111.5(3)
C11 C1 C2 . 109.4(3)
C31 C1 C2 . 108.1(3)
C21 C1 C2 . 108.5(3)
C12 C11 C16 . 116.4(3)
C12 C11 C1 . 120.6(3)
C16 C11 C1 . 122.7(3)
C13 C12 C11 . 122.2(3)
C14 C13 C12 . 119.9(3)
C15 C14 O1 . 123.2(3)
C15 C14 C13 . 119.7(3)
O1 C14 C13 . 117.1(3)
C14 C15 C16 . 119.9(3)
C15 C16 C11 . 121.8(3)
C26 C21 C22 . 116.1(3)
C26 C21 C1 . 120.9(3)
C22 C21 C1 . 123.0(3)
C23 C22 C21 . 122.2(4)
C22 C23 C24 . 120.1(4)
C25 C24 C23 . 119.1(4)
C25 C24 O2 . 122.2(4)
C23 C24 O2 . 118.7(3)
C24 C25 C26 . 120.0(4)
C21 C26 C25 . 122.4(3)
C32 C31 C36 . 116.6(3)
C32 C31 C1 . 120.3(3)
C36 C31 C1 . 123.1(3)
C33 C32 C31 . 122.1(3)
C34 C33 C32 . 120.5(3)
O3 C34 C35 . 121.8(3)
O3 C34 C33 . 119.4(3)
C35 C34 C33 . 118.8(3)
C34 C35 C36 . 120.5(3)
C31 C36 C35 . 121.5(3)
C51 C3 C41 . 110.7(3)
C51 C3 C61 . 108.4(3)
C41 C3 C61 . 112.8(3)
C51 C3 C4 . 110.1(3)
C41 C3 C4 . 106.2(3)
C61 C3 C4 . 108.7(3)
C42 C41 C46 . 116.0(3)
C42 C41 C3 . 123.2(3)
C46 C41 C3 . 120.6(3)
C41 C42 C43 . 122.4(4)
C44 C43 C42 . 120.1(4)
C43 C44 O4 . 119.2(4)
C43 C44 C45 . 118.9(4)
O4 C44 C45 . 121.9(4)
C46 C45 C44 . 119.7(4)
C45 C46 C41 . 122.8(4)
C56 C51 C52 . 115.6(3)
C56 C51 C3 . 123.5(3)
C52 C51 C3 . 120.7(3)
C51 C52 C53 . 122.5(3)
C54 C53 C52 . 119.6(3)
C55 C54 O5 . 123.2(3)
C55 C54 C53 . 119.4(3)
O5 C54 C53 . 117.4(3)
C54 C55 C56 . 119.9(3)
C55 C56 C51 . 122.9(4)
C66 C61 C62 . 116.5(3)
C66 C61 C3 . 124.4(3)
C62 C61 C3 . 119.0(3)
C63 C62 C61 . 121.9(4)
C64 C63 C62 . 120.9(4)
C63 C64 O6 . 118.5(4)
C63 C64 C65 . 118.7(4)
O6 C64 C65 . 122.7(4)
C64 C65 C66 . 120.2(4)
C61 C66 C65 . 121.7(4)
C73 N71 C72 . 109.9(3)
N71 C72 C73 2_565 113.4(3)
N71 C73 C72 2_565 113.0(3)
C82 N81 C83 . 111.4(3)
N81 C82 C83 2_577 113.3(3)
N81 C83 C82 2_577 113.6(3)
C92 N91 C93 . 111.7(3)
N91 C92 C93 2_455 114.0(4)
N91 C93 C92 2_455 114.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C14 . 1.372(4)
O2 C24 . 1.380(4)
O3 C34 . 1.370(4)
C1 C2 . 1.550(4)
C1 C11 . 1.534(4)
C1 C21 . 1.546(4)
C1 C31 . 1.535(4)
C11 C12 . 1.380(4)
C11 C16 . 1.391(4)
C12 C13 . 1.379(4)
C13 C14 . 1.374(4)
C14 C15 . 1.362(4)
C15 C16 . 1.388(4)
C21 C22 . 1.384(4)
C21 C26 . 1.379(4)
C22 C23 . 1.375(5)
C23 C24 . 1.376(5)
C24 C25 . 1.362(5)
C25 C26 . 1.382(5)
C31 C32 . 1.382(4)
C31 C36 . 1.387(4)
C32 C33 . 1.376(4)
C33 C34 . 1.375(4)
C34 C35 . 1.369(4)
C35 C36 . 1.390(4)
O4 C44 . 1.373(4)
O5 C54 . 1.367(4)
O6 C64 . 1.366(4)
C3 C4 . 1.555(4)
C3 C41 . 1.539(5)
C3 C51 . 1.533(4)
C3 C61 . 1.540(5)
C41 C42 . 1.370(5)
C41 C46 . 1.382(5)
C42 C43 . 1.386(5)
C43 C44 . 1.367(5)
C44 C45 . 1.377(5)
C45 C46 . 1.376(5)
C51 C52 . 1.384(4)
C51 C56 . 1.379(4)
C52 C53 . 1.387(4)
C53 C54 . 1.373(4)
C54 C55 . 1.364(5)
C55 C56 . 1.380(5)
C61 C62 . 1.387(5)
C61 C66 . 1.384(5)
C62 C63 . 1.381(5)
C63 C64 . 1.362(5)
C64 C65 . 1.379(5)
C65 C66 . 1.391(5)
N71 C72 . 1.477(4)
N71 C73 . 1.462(4)
C72 C73 2_565 1.508(5)
C73 C72 2_565 1.508(5)
N81 C82 . 1.429(4)
N81 C83 . 1.470(4)
C82 C83 2_577 1.509(5)
C83 C82 2_577 1.509(5)
N91 C92 . 1.438(5)
N91 C93 . 1.441(5)
C92 C93 2_455 1.507(5)
C93 C92 2_455 1.507(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_site_symmetry_4
_geom_torsion
C31 C1 C11 C12 . -166.1(3)
C21 C1 C11 C12 . 71.2(4)
C2 C1 C11 C12 . -46.6(4)
C31 C1 C11 C16 . 20.1(4)
C21 C1 C11 C16 . -102.5(4)
C2 C1 C11 C16 . 139.6(3)
C16 C11 C12 C13 . 1.1(5)
C1 C11 C12 C13 . -173.0(3)
C11 C12 C13 C14 . -0.2(6)
C12 C13 C14 C15 . -1.0(6)
C12 C13 C14 O1 . 177.7(3)
O1 C14 C15 C16 . -177.5(3)
C13 C14 C15 C16 . 1.1(5)
C14 C15 C16 C11 . -0.1(5)
C12 C11 C16 C15 . -1.0(5)
C1 C11 C16 C15 . 173.0(3)
C11 C1 C21 C26 . 26.1(4)
C31 C1 C21 C26 . -96.5(4)
C2 C1 C21 C26 . 144.5(3)
C11 C1 C21 C22 . -154.7(3)
C31 C1 C21 C22 . 82.7(4)
C2 C1 C21 C22 . -36.2(4)
C26 C21 C22 C23 . -2.3(5)
C1 C21 C22 C23 . 178.4(3)
C21 C22 C23 C24 . 0.1(6)
C22 C23 C24 C25 . 3.2(6)
C22 C23 C24 O2 . -176.9(3)
C23 C24 C25 C26 . -4.1(5)
O2 C24 C25 C26 . 175.9(3)
C22 C21 C26 C25 . 1.3(5)
C1 C21 C26 C25 . -179.4(3)
C24 C25 C26 C21 . 1.9(6)
C11 C1 C31 C32 . 62.0(4)
C21 C1 C31 C32 . -177.3(3)
C2 C1 C31 C32 . -58.1(4)
C11 C1 C31 C36 . -116.8(3)
C21 C1 C31 C36 . 3.8(4)
C2 C1 C31 C36 . 123.0(3)
C36 C31 C32 C33 . -1.4(5)
C1 C31 C32 C33 . 179.7(3)
C31 C32 C33 C34 . -0.2(5)
C32 C33 C34 O3 . -179.9(3)
C32 C33 C34 C35 . 2.1(5)
O3 C34 C35 C36 . 179.6(3)
C33 C34 C35 C36 . -2.4(5)
C32 C31 C36 C35 . 1.0(5)
C1 C31 C36 C35 . 179.9(3)
C34 C35 C36 C31 . 0.9(5)
C51 C3 C41 C42 . 5.4(5)
C61 C3 C41 C42 . 127.0(4)
C4 C3 C41 C42 . -114.1(4)
C51 C3 C41 C46 . -179.3(3)
C61 C3 C41 C46 . -57.8(5)
C4 C3 C41 C46 . 61.2(4)
C46 C41 C42 C43 . -0.8(7)
C3 C41 C42 C43 . 174.7(4)
C41 C42 C43 C44 . 1.3(7)
C42 C43 C44 O4 . -179.7(4)
C42 C43 C44 C45 . -1.5(7)
C43 C44 C45 C46 . 1.3(6)
O4 C44 C45 C46 . 179.4(4)
C44 C45 C46 C41 . -0.8(7)
C42 C41 C46 C45 . 0.6(6)
C3 C41 C46 C45 . -175.1(4)
C41 C3 C51 C56 . -89.5(4)
C61 C3 C51 C56 . 146.3(3)
C4 C3 C51 C56 . 27.5(5)
C41 C3 C51 C52 . 86.1(4)
C61 C3 C51 C52 . -38.1(4)
C4 C3 C51 C52 . -156.8(3)
C56 C51 C52 C53 . -1.9(5)
C3 C51 C52 C53 . -177.8(3)
C51 C52 C53 C54 . 0.3(5)
C52 C53 C54 C55 . 2.0(5)
C52 C53 C54 O5 . 179.9(3)
O5 C54 C55 C56 . 179.7(3)
C53 C54 C55 C56 . -2.5(6)
C54 C55 C56 C51 . 0.8(6)
C52 C51 C56 C55 . 1.3(5)
C3 C51 C56 C55 . 177.1(3)
C51 C3 C61 C66 . 107.8(4)
C41 C3 C61 C66 . -15.0(5)
C4 C3 C61 C66 . -132.5(4)
C51 C3 C61 C62 . -68.9(4)
C41 C3 C61 C62 . 168.3(3)
C4 C3 C61 C62 . 50.8(4)
C66 C61 C62 C63 . 2.3(5)
C3 C61 C62 C63 . 179.3(3)
C61 C62 C63 C64 . 0.7(6)
C62 C63 C64 O6 . 177.5(4)
C62 C63 C64 C65 . -3.0(6)
C63 C64 C65 C66 . 2.3(6)
O6 C64 C65 C66 . -178.3(4)
C62 C61 C66 C65 . -3.1(5)
C3 C61 C66 C65 . -179.8(3)
C64 C65 C66 C61 . 0.9(6)
C73 N71 C72 C73 2_565 52.5(5)
C72 N71 C73 C72 2_565 -52.3(5)
C83 N81 C82 C83 2_577 50.5(5)
C82 N81 C83 C82 2_577 -50.6(5)
C93 N91 C92 C93 2_455 -47.8(6)
C92 N91 C93 C92 2_455 48.2(6)
