#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/29/1502917.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_1502917
loop_
_publ_author_name
'Beyeh, N. Kodiah'
'Valkonen, Arto'
'Rissanen, Kari'
_publ_section_title
;
 Piperazine bridged resorcinarene cages.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1392
_journal_page_last               1395
_journal_paper_doi               10.1021/ol100407f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '2(C104 H136 N8 O16), 7(C H4 O), 8(C3 H6 O)'
_chemical_formula_sum            'C119.5 H174 N8 O23.5'
_chemical_formula_weight         2098.67
_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                 95.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8430(3)
_cell_length_b                   24.4118(5)
_cell_length_c                   32.8037(6)
_cell_measurement_reflns_used    12604
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     11836.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35583
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10287
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0729
_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)+(0.0487P)²+36.6915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1708
_reflns_number_gt                6257
_reflns_number_total             10287
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol100407f_si_002.cif
_cod_data_source_block           2b_I
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C119.50 H174 N8 O23.50'
_cod_database_code               1502917
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
O2 O 0.42487(15) 0.10544(9) 0.92823(7) 0.0273(6) Uani 1 1 d . . .
H2 H 0.4406 0.0725 0.9270 0.041 Uiso 1 1 calc R . .
O4 O 0.53494(16) 0.27768(9) 0.88730(7) 0.0271(6) Uani 1 1 d . . .
H4 H 0.4840 0.2777 0.8738 0.041 Uiso 1 1 calc R . .
O12 O 0.66145(16) -0.08149(10) 0.82315(7) 0.0290(6) Uani 1 1 d . . .
H12 H 0.7074 -0.0727 0.8115 0.044 Uiso 1 1 calc R . .
O14 O 0.46714(15) -0.00203(10) 0.91433(7) 0.0272(6) Uani 1 1 d . . .
H14 H 0.4287 -0.0139 0.8961 0.041 Uiso 1 1 calc R . .
O22 O 0.89406(16) 0.11948(9) 0.73239(7) 0.0254(6) Uani 1 1 d . . .
H22 H 0.8904 0.1524 0.7396 0.038 Uiso 1 1 calc R . .
O24 O 0.79787(17) -0.05429(9) 0.77728(7) 0.0285(6) Uani 1 1 d . . .
H24 H 0.7749 -0.0547 0.7529 0.043 Uiso 1 1 calc R . .
O32 O 0.65058(16) 0.31474(9) 0.83469(7) 0.0256(6) Uani 1 1 d D . .
H32 H 0.6143 0.3041 0.8512 0.038 Uiso 1 1 calc R . .
O34 O 0.85246(16) 0.22503(9) 0.75197(6) 0.0250(6) Uani 1 1 d . . .
H34 H 0.8153 0.2377 0.7335 0.038 Uiso 1 1 calc R . .
C1 C 0.5874(2) 0.12230(13) 0.93622(9) 0.0193(8) Uani 1 1 d . . .
C2 C 0.4987(2) 0.13879(14) 0.92427(10) 0.0212(8) Uani 1 1 d . . .
C3 C 0.4796(2) 0.19116(14) 0.90855(10) 0.0207(8) Uani 1 1 d . . .
C4 C 0.5523(2) 0.22632(13) 0.90387(10) 0.0215(8) Uani 1 1 d . . .
C5 C 0.6420(2) 0.21151(13) 0.91488(9) 0.0202(8) Uani 1 1 d . . .
C6 C 0.6569(2) 0.15940(13) 0.93091(9) 0.0201(8) Uani 1 1 d . . .
H6 H 0.7174 0.1484 0.9387 0.024 Uiso 1 1 calc R . .
C7 C 0.6061(2) 0.06524(13) 0.95373(9) 0.0204(8) Uani 1 1 d . . .
H7 H 0.5493 0.0532 0.9653 0.024 Uiso 1 1 calc R . .
C8 C 0.6809(2) 0.06422(14) 0.98931(10) 0.0252(8) Uani 1 1 d . . .
H8A H 0.7392 0.0740 0.9788 0.030 Uiso 1 1 calc R . .
H8B H 0.6674 0.0922 1.0097 0.030 Uiso 1 1 calc R . .
C9 C 0.6905(3) 0.00858(15) 1.01040(11) 0.0341(9) Uani 1 1 d . . .
H9A H 0.6310 -0.0027 1.0190 0.041 Uiso 1 1 calc R . .
H9B H 0.7091 -0.0189 0.9906 0.041 Uiso 1 1 calc R . .
C10 C 0.7589(3) 0.0094(2) 1.04731(13) 0.0587(13) Uani 1 1 d . . .
H10A H 0.7615 -0.0268 1.0603 0.088 Uiso 1 1 calc R . .
H10B H 0.7411 0.0368 1.0669 0.088 Uiso 1 1 calc R . .
H10C H 0.8186 0.0188 1.0388 0.088 Uiso 1 1 calc R . .
C11 C 0.7251(2) -0.01668(13) 0.87418(9) 0.0201(8) Uani 1 1 d . . .
C12 C 0.6517(2) -0.04614(13) 0.85524(10) 0.0222(8) Uani 1 1 d . . .
C13 C 0.5660(2) -0.04331(13) 0.86924(10) 0.0229(8) Uani 1 1 d . . .
C14 C 0.5529(2) -0.00669(13) 0.90118(10) 0.0208(8) Uani 1 1 d . . .
C15 C 0.6224(2) 0.02468(13) 0.91980(9) 0.0197(8) Uani 1 1 d . . .
C16 C 0.7073(2) 0.01860(13) 0.90565(10) 0.0200(8) Uani 1 1 d . . .
H16 H 0.7559 0.0398 0.9182 0.024 Uiso 1 1 calc R . .
C17 C 0.8203(2) -0.02546(13) 0.86177(10) 0.0215(8) Uani 1 1 d . . .
H17 H 0.8221 -0.0634 0.8503 0.026 Uiso 1 1 calc R . .
C18 C 0.8919(2) -0.02317(14) 0.89872(10) 0.0253(8) Uani 1 1 d . . .
H18A H 0.8908 0.0138 0.9110 0.030 Uiso 1 1 calc R . .
H18B H 0.8749 -0.0497 0.9195 0.030 Uiso 1 1 calc R . .
C19 C 0.9880(2) -0.03559(14) 0.88882(11) 0.0299(9) Uani 1 1 d . . .
H19A H 1.0074 -0.0071 0.8700 0.036 Uiso 1 1 calc R . .
H19B H 1.0289 -0.0337 0.9144 0.036 Uiso 1 1 calc R . .
C20 C 0.9978(3) -0.09121(15) 0.86934(13) 0.0424(11) Uani 1 1 d . . .
H20A H 1.0611 -0.0970 0.8642 0.064 Uiso 1 1 calc R . .
H20B H 0.9595 -0.0929 0.8434 0.064 Uiso 1 1 calc R . .
H20C H 0.9792 -0.1198 0.8878 0.064 Uiso 1 1 calc R . .
C21 C 0.8943(2) 0.10338(13) 0.80550(10) 0.0197(8) Uani 1 1 d . . .
C22 C 0.8802(2) 0.08606(14) 0.76465(10) 0.0210(8) Uani 1 1 d . . .
C23 C 0.8523(2) 0.03253(14) 0.75502(10) 0.0226(8) Uani 1 1 d . . .
C24 C 0.8317(2) -0.00248(14) 0.78679(10) 0.0229(8) Uani 1 1 d . . .
C25 C 0.8422(2) 0.01368(13) 0.82760(10) 0.0198(7) Uani 1 1 d . . .
C26 C 0.8740(2) 0.06660(13) 0.83574(10) 0.0195(8) Uani 1 1 d . . .
H26 H 0.8822 0.0782 0.8635 0.023 Uiso 1 1 calc R . .
C27 C 0.9316(2) 0.15981(13) 0.81684(10) 0.0212(8) Uani 1 1 d . . .
H27 H 0.9636 0.1730 0.7932 0.025 Uiso 1 1 calc R . .
C28 C 1.0025(2) 0.15715(14) 0.85408(10) 0.0239(8) Uani 1 1 d . . .
H28A H 0.9722 0.1449 0.8782 0.029 Uiso 1 1 calc R . .
H28B H 1.0482 0.1291 0.8487 0.029 Uiso 1 1 calc R . .
C29 C 1.0511(3) 0.21114(15) 0.86463(11) 0.0326(9) Uani 1 1 d . . .
H29A H 1.0869 0.2219 0.8419 0.039 Uiso 1 1 calc R . .
H29B H 1.0058 0.2402 0.8679 0.039 Uiso 1 1 calc R . .
C30 C 1.1134(3) 0.20597(17) 0.90392(11) 0.0420(11) Uani 1 1 d . . .
H30A H 1.1443 0.2409 0.9099 0.063 Uiso 1 1 calc R . .
H30B H 1.1584 0.1773 0.9006 0.063 Uiso 1 1 calc R . .
H30C H 1.0778 0.1964 0.9266 0.063 Uiso 1 1 calc R . .
C31 C 0.7514(2) 0.24439(13) 0.86565(10) 0.0182(7) Uani 1 1 d . . .
C32 C 0.7169(2) 0.27556(13) 0.83176(10) 0.0205(8) Uani 1 1 d . . .
C33 C 0.7505(2) 0.26976(13) 0.79375(9) 0.0196(8) Uani 1 1 d . . .
C34 C 0.8192(2) 0.23192(13) 0.78957(10) 0.0207(8) Uani 1 1 d . . .
C35 C 0.8555(2) 0.20027(13) 0.82227(9) 0.0189(7) Uani 1 1 d . . .
C36 C 0.8193(2) 0.20704(13) 0.85950(10) 0.0205(8) Uani 1 1 d . . .
H36 H 0.8422 0.1849 0.8819 0.025 Uiso 1 1 calc R . .
C37 C 0.7174(2) 0.25210(14) 0.90785(9) 0.0215(8) Uani 1 1 d . . .
H37 H 0.6899 0.2895 0.9080 0.026 Uiso 1 1 calc R . .
C38 C 0.7948(2) 0.25152(14) 0.94196(10) 0.0253(8) Uani 1 1 d . . .
H38A H 0.7692 0.2539 0.9687 0.030 Uiso 1 1 calc R . .
H38B H 0.8276 0.2163 0.9411 0.030 Uiso 1 1 calc R . .
C39 C 0.8616(3) 0.29838(15) 0.93864(11) 0.0326(9) Uani 1 1 d . . .
H39A H 0.8850 0.2971 0.9113 0.039 Uiso 1 1 calc R . .
H39B H 0.8295 0.3336 0.9409 0.039 Uiso 1 1 calc R . .
C40 C 0.9411(3) 0.29621(18) 0.97143(12) 0.0428(11) Uani 1 1 d . . .
H40A H 0.9816 0.3272 0.9679 0.064 Uiso 1 1 calc R . .
H40B H 0.9743 0.2618 0.9689 0.064 Uiso 1 1 calc R . .
H40C H 0.9186 0.2982 0.9986 0.064 Uiso 1 1 calc R . .
C41 C 0.3841(2) 0.21077(15) 0.89796(10) 0.0280(9) Uani 1 1 d . . .
H41A H 0.3428 0.1789 0.8952 0.034 Uiso 1 1 calc R . .
H41B H 0.3655 0.2343 0.9203 0.034 Uiso 1 1 calc R . .
N42 N 0.37703(19) 0.24217(11) 0.85918(8) 0.0237(7) Uani 1 1 d . . .
C43 C 0.3760(3) 0.20545(15) 0.82350(10) 0.0323(9) Uani 1 1 d . . .
H43A H 0.3227 0.1809 0.8228 0.039 Uiso 1 1 calc R . .
H43B H 0.4311 0.1824 0.8258 0.039 Uiso 1 1 calc R . .
C44 C 0.3720(3) 0.23876(15) 0.78432(11) 0.0315(9) Uani 1 1 d . . .
H44A H 0.4270 0.2617 0.7843 0.038 Uiso 1 1 calc R . .
H44B H 0.3701 0.2138 0.7605 0.038 Uiso 1 1 calc R . .
N45 N 0.29143(19) 0.27396(11) 0.78083(8) 0.0237(7) Uani 1 1 d . . .
C46 C 0.2938(2) 0.31061(14) 0.81632(10) 0.0258(8) Uani 1 1 d . . .
H46A H 0.2391 0.3340 0.8142 0.031 Uiso 1 1 calc R . .
H46B H 0.3475 0.3348 0.8168 0.031 Uiso 1 1 calc R . .
C47 C 0.2977(2) 0.27755(14) 0.85538(10) 0.0263(8) Uani 1 1 d . . .
H47A H 0.2998 0.3027 0.8791 0.032 Uiso 1 1 calc R . .
H47B H 0.2424 0.2549 0.8555 0.032 Uiso 1 1 calc R . .
C48 C 0.4896(2) -0.08019(14) 0.85261(11) 0.0280(8) Uani 1 1 d . . .
H48A H 0.5044 -0.0963 0.8263 0.034 Uiso 1 1 calc R . .
H48B H 0.4827 -0.1106 0.8721 0.034 Uiso 1 1 calc R . .
N49 N 0.4036(2) -0.04972(11) 0.84609(9) 0.0274(7) Uani 1 1 d . . .
C50 C 0.4056(3) -0.01338(15) 0.80990(11) 0.0321(9) Uani 1 1 d . . .
H50A H 0.4141 -0.0357 0.7853 0.039 Uiso 1 1 calc R . .
H50B H 0.4571 0.0123 0.8142 0.039 Uiso 1 1 calc R . .
C51 C 0.3179(2) 0.01864(15) 0.80317(11) 0.0306(9) Uani 1 1 d . . .
H51A H 0.3111 0.0425 0.8271 0.037 Uiso 1 1 calc R . .
H51B H 0.3194 0.0423 0.7787 0.037 Uiso 1 1 calc R . .
N52 N 0.24049(19) -0.01918(12) 0.79735(8) 0.0265(7) Uani 1 1 d . . .
C53 C 0.2385(3) -0.05460(15) 0.83342(10) 0.0297(9) Uani 1 1 d . . .
H53A H 0.1865 -0.0800 0.8294 0.036 Uiso 1 1 calc R . .
H53B H 0.2307 -0.0319 0.8579 0.036 Uiso 1 1 calc R . .
C54 C 0.3260(2) -0.08725(15) 0.84027(11) 0.0289(9) Uani 1 1 d . . .
H54A H 0.3242 -0.1108 0.8647 0.035 Uiso 1 1 calc R . .
H54B H 0.3327 -0.1112 0.8163 0.035 Uiso 1 1 calc R . .
C55 C 0.1551(2) 0.01157(15) 0.78854(10) 0.0286(9) Uani 1 1 d . . .
H55A H 0.1535 0.0428 0.8077 0.034 Uiso 1 1 calc R . .
H55B H 0.1031 -0.0126 0.7925 0.034 Uiso 1 1 calc R . .
C56 C 0.7162(2) 0.30553(13) 0.75781(10) 0.0244(8) Uani 1 1 d . . .
H56A H 0.6562 0.3206 0.7627 0.029 Uiso 1 1 calc R . .
H56B H 0.7582 0.3366 0.7555 0.029 Uiso 1 1 calc R . .
O57 O 0.89464(19) 0.11494(11) 0.95079(8) 0.0445(7) Uani 1 1 d . . .
C58 C 0.9458(3) 0.11548(16) 0.98169(12) 0.0406(10) Uani 1 1 d . . .
C59 C 0.9260(4) 0.1468(2) 1.01888(14) 0.0775(18) Uani 1 1 d . . .
H59A H 0.8690 0.1668 1.0133 0.116 Uiso 1 1 calc R . .
H59B H 0.9752 0.1728 1.0261 0.116 Uiso 1 1 calc R . .
H59C H 0.9209 0.1213 1.0417 0.116 Uiso 1 1 calc R . .
C60 C 1.0327(3) 0.0835(2) 0.98379(17) 0.0747(16) Uani 1 1 d . . .
H60A H 1.0298 0.0532 1.0032 0.112 Uiso 1 1 calc R . .
H60B H 1.0834 0.1076 0.9929 0.112 Uiso 1 1 calc R . .
H60C H 1.0416 0.0689 0.9566 0.112 Uiso 1 1 calc R . .
O61 O 0.1860(2) 0.17284(15) 1.04018(10) 0.0665(10) Uani 1 1 d . . .
C62 C 0.2628(3) 0.16259(17) 1.03299(13) 0.0419(10) Uani 1 1 d . . .
C63 C 0.2965(3) 0.1769(2) 0.99318(13) 0.0662(15) Uani 1 1 d . . .
H63A H 0.2463 0.1905 0.9745 0.099 Uiso 1 1 calc R . .
H63B H 0.3225 0.1443 0.9814 0.099 Uiso 1 1 calc R . .
H63C H 0.3430 0.2053 0.9974 0.099 Uiso 1 1 calc R . .
C64 C 0.3278(4) 0.13545(19) 1.06353(14) 0.0618(14) Uani 1 1 d . . .
H64A H 0.2977 0.1270 1.0881 0.093 Uiso 1 1 calc R . .
H64B H 0.3791 0.1600 1.0707 0.093 Uiso 1 1 calc R . .
H64C H 0.3496 0.1015 1.0519 0.093 Uiso 1 1 calc R . .
O65 O 0.9287(5) 0.3663(3) 0.7481(2) 0.070(2) Uani 0.50 1 d P . .
H65 H 0.9307 0.3862 0.7273 0.105 Uiso 0.50 1 calc PR . .
C66 C 1.0000 0.3282(3) 0.7500 0.0529(17) Uani 1 2 d S . .
H66A H 1.0558 0.3466 0.7438 0.079 Uiso 0.50 1 calc PR . .
H66B H 0.9854 0.2990 0.7300 0.079 Uiso 0.50 1 calc PR . .
H66C H 1.0085 0.3124 0.7776 0.079 Uiso 0.50 1 calc PR . .
O67 O 0.4979(12) 0.3435(6) 0.7744(4) 0.089(5) Uani 0.25 1 d PD . .
H67 H 0.5414 0.3438 0.7927 0.133 Uiso 0.25 1 calc PRD . .
C68 C 0.5000 0.3930(6) 0.7500 0.087(5) Uani 0.50 2 d SPD . .
H68A H 0.5573 0.3948 0.7374 0.131 Uiso 0.25 1 calc PR . .
H68B H 0.4946 0.4250 0.7676 0.131 Uiso 0.25 1 calc PR . .
H68C H 0.4495 0.3926 0.7285 0.131 Uiso 0.25 1 calc PR . .
O69 O 0.6178(6) 0.1118(4) 0.8134(3) 0.087(2) Uiso 0.54 1 d PD A 1
H69 H 0.6261 0.1417 0.8259 0.130 Uiso 0.54 1 calc PR A 1
C70 C 0.6622(8) 0.1123(5) 0.7795(3) 0.085(3) Uiso 0.54 1 d PD A 1
H70A H 0.7098 0.1402 0.7823 0.127 Uiso 0.54 1 calc PR A 1
H70B H 0.6197 0.1208 0.7557 0.127 Uiso 0.54 1 calc PR A 1
H70C H 0.6894 0.0762 0.7758 0.127 Uiso 0.54 1 calc PR A 1
O71 O 0.6023(12) 0.1560(7) 0.8053(6) 0.084(5) Uiso 0.23 1 d PD B 2
H71 H 0.6511 0.1409 0.8140 0.126 Uiso 0.23 1 calc PR B 2
C72 C 0.545(2) 0.1170(12) 0.7834(9) 0.123(11) Uiso 0.23 1 d PD B 2
H72A H 0.5340 0.0861 0.8014 0.185 Uiso 0.23 1 calc PR B 2
H72B H 0.5741 0.1037 0.7597 0.185 Uiso 0.23 1 calc PR B 2
H72C H 0.4871 0.1343 0.7740 0.185 Uiso 0.23 1 calc PR B 2
O73 O 0.5530(15) 0.1040(9) 0.8246(6) 0.111(7) Uiso 0.23 1 d PD C 3
H73 H 0.5875 0.1122 0.8454 0.167 Uiso 0.23 1 calc PR C 3
C74 C 0.6034(19) 0.0762(11) 0.7958(8) 0.094(9) Uiso 0.23 1 d PD C 3
H74A H 0.6651 0.0908 0.7975 0.140 Uiso 0.23 1 calc PR C 3
H74B H 0.5742 0.0817 0.7681 0.140 Uiso 0.23 1 calc PR C 3
H74C H 0.6054 0.0369 0.8022 0.140 Uiso 0.23 1 calc PR C 3
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
C2 O2 H2 109.5 . .
C4 O4 H4 109.5 . .
C12 O12 H12 109.5 . .
C14 O14 H14 109.5 . .
C22 O22 H22 109.5 . .
C24 O24 H24 109.5 . .
C32 O32 H32 109.5 . .
C34 O34 H34 109.5 . .
C6 C1 C2 117.8(3) . .
C6 C1 C7 122.0(3) . .
C2 C1 C7 120.2(3) . .
O2 C2 C3 116.0(3) . .
O2 C2 C1 122.6(3) . .
C3 C2 C1 121.3(3) . .
C4 C3 C2 118.0(3) . .
C4 C3 C41 119.9(3) . .
C2 C3 C41 122.0(3) . .
O4 C4 C5 118.4(3) . .
O4 C4 C3 118.9(3) . .
C5 C4 C3 122.7(3) . .
C6 C5 C4 116.8(3) . .
C6 C5 C37 123.9(3) . .
C4 C5 C37 119.2(3) . .
C5 C6 C1 123.3(3) . .
C5 C6 H6 118.4 . .
C1 C6 H6 118.4 . .
C1 C7 C15 110.7(3) . .
C1 C7 C8 113.3(3) . .
C15 C7 C8 113.1(3) . .
C1 C7 H7 106.4 . .
C15 C7 H7 106.4 . .
C8 C7 H7 106.4 . .
C9 C8 C7 113.0(3) . .
C9 C8 H8A 109.0 . .
C7 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 112.4(3) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 117.1(3) . .
C16 C11 C17 122.1(3) . .
C12 C11 C17 120.8(3) . .
O12 C12 C13 116.5(3) . .
O12 C12 C11 121.9(3) . .
C13 C12 C11 121.6(3) . .
C12 C13 C14 118.1(3) . .
C12 C13 C48 122.0(3) . .
C14 C13 C48 119.9(3) . .
C15 C14 O14 119.1(3) . .
C15 C14 C13 122.3(3) . .
O14 C14 C13 118.6(3) . .
C14 C15 C16 117.1(3) . .
C14 C15 C7 121.4(3) . .
C16 C15 C7 121.5(3) . .
C11 C16 C15 123.6(3) . .
C11 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
C11 C17 C25 111.9(3) . .
C11 C17 C18 112.1(3) . .
C25 C17 C18 112.1(3) . .
C11 C17 H17 106.8 . .
C25 C17 H17 106.8 . .
C18 C17 H17 106.8 . .
C19 C18 C17 114.7(3) . .
C19 C18 H18A 108.6 . .
C17 C18 H18A 108.6 . .
C19 C18 H18B 108.6 . .
C17 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
C20 C19 C18 113.4(3) . .
C20 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C22 117.6(3) . .
C26 C21 C27 120.6(3) . .
C22 C21 C27 121.8(3) . .
O22 C22 C23 116.5(3) . .
O22 C22 C21 122.7(3) . .
C23 C22 C21 120.9(3) . .
C22 C23 C24 118.8(3) . .
C22 C23 C55 121.6(3) . 2_656
C24 C23 C55 119.6(3) . 2_656
O24 C24 C25 118.8(3) . .
O24 C24 C23 119.2(3) . .
C25 C24 C23 122.0(3) . .
C24 C25 C26 117.0(3) . .
C24 C25 C17 121.0(3) . .
C26 C25 C17 122.0(3) . .
C21 C26 C25 123.6(3) . .
C21 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
C21 C27 C35 111.1(3) . .
C21 C27 C28 111.3(3) . .
C35 C27 C28 113.3(3) . .
C21 C27 H27 106.9 . .
C35 C27 H27 106.9 . .
C28 C27 H27 106.9 . .
C29 C28 C27 114.7(3) . .
C29 C28 H28A 108.6 . .
C27 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
C27 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C30 C29 C28 111.0(3) . .
C30 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 117.3(3) . .
C36 C31 C37 121.1(3) . .
C32 C31 C37 121.6(3) . .
O32 C32 C33 116.7(3) . .
O32 C32 C31 122.0(3) . .
C33 C32 C31 121.3(3) . .
C32 C33 C34 118.8(3) . .
C32 C33 C56 121.0(3) . .
C34 C33 C56 120.2(3) . .
O34 C34 C35 118.5(3) . .
O34 C34 C33 119.6(3) . .
C35 C34 C33 121.9(3) . .
C36 C35 C34 117.3(3) . .
C36 C35 C27 122.1(3) . .
C34 C35 C27 120.6(3) . .
C31 C36 C35 123.4(3) . .
C31 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
C31 C37 C5 111.4(3) . .
C31 C37 C38 112.0(3) . .
C5 C37 C38 113.3(3) . .
C31 C37 H37 106.6 . .
C5 C37 H37 106.6 . .
C38 C37 H37 106.6 . .
C39 C38 C37 113.0(3) . .
C39 C38 H38A 109.0 . .
C37 C38 H38A 109.0 . .
C39 C38 H38B 109.0 . .
C37 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 113.0(3) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N42 C41 C3 110.8(3) . .
N42 C41 H41A 109.5 . .
C3 C41 H41A 109.5 . .
N42 C41 H41B 109.5 . .
C3 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C47 N42 C43 110.1(3) . .
C47 N42 C41 112.0(3) . .
C43 N42 C41 111.2(3) . .
N42 C43 C44 110.1(3) . .
N42 C43 H43A 109.6 . .
C44 C43 H43A 109.6 . .
N42 C43 H43B 109.6 . .
C44 C43 H43B 109.6 . .
H43A C43 H43B 108.2 . .
N45 C44 C43 110.4(3) . .
N45 C44 H44A 109.6 . .
C43 C44 H44A 109.6 . .
N45 C44 H44B 109.6 . .
C43 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C46 N45 C44 109.6(3) . .
C46 N45 C56 110.9(3) . 2_656
C44 N45 C56 111.7(3) . 2_656
N45 C46 C47 110.1(3) . .
N45 C46 H46A 109.6 . .
C47 C46 H46A 109.6 . .
N45 C46 H46B 109.6 . .
C47 C46 H46B 109.6 . .
H46A C46 H46B 108.2 . .
N42 C47 C46 111.0(3) . .
N42 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
N42 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
N49 C48 C13 111.3(3) . .
N49 C48 H48A 109.4 . .
C13 C48 H48A 109.4 . .
N49 C48 H48B 109.4 . .
C13 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C54 N49 C48 111.2(3) . .
C54 N49 C50 110.0(3) . .
C48 N49 C50 109.7(3) . .
N49 C50 C51 110.1(3) . .
N49 C50 H50A 109.6 . .
C51 C50 H50A 109.6 . .
N49 C50 H50B 109.6 . .
C51 C50 H50B 109.6 . .
H50A C50 H50B 108.1 . .
N52 C51 C50 110.2(3) . .
N52 C51 H51A 109.6 . .
C50 C51 H51A 109.6 . .
N52 C51 H51B 109.6 . .
C50 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C53 N52 C51 109.8(3) . .
C53 N52 C55 112.1(3) . .
C51 N52 C55 110.6(3) . .
N52 C53 C54 110.3(3) . .
N52 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
N52 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
N49 C54 C53 109.9(3) . .
N49 C54 H54A 109.7 . .
C53 C54 H54A 109.7 . .
N49 C54 H54B 109.7 . .
C53 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
N52 C55 C23 110.1(3) . 2_656
N52 C55 H55A 109.6 . .
C23 C55 H55A 109.6 2_656 .
N52 C55 H55B 109.6 . .
C23 C55 H55B 109.6 2_656 .
H55A C55 H55B 108.2 . .
N45 C56 C33 111.1(3) 2_656 .
N45 C56 H56A 109.4 2_656 .
C33 C56 H56A 109.4 . .
N45 C56 H56B 109.4 2_656 .
C33 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
O57 C58 C59 122.4(4) . .
O57 C58 C60 120.2(4) . .
C59 C58 C60 117.4(4) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O61 C62 C64 121.8(4) . .
O61 C62 C63 121.5(4) . .
C64 C62 C63 116.7(4) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 O65 H65 109.5 . .
O65 C66 H66A 109.5 . .
O65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 O67 H67 109.5 . .
O67 C68 H68A 109.5 . .
O67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C72 O71 H71 109.5 . .
O71 C72 H72A 109.5 . .
O71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C2 1.381(4) .
O2 H2 0.8400 .
O4 C4 1.381(4) .
O4 H4 0.8400 .
O12 C12 1.379(4) .
O12 H12 0.8400 .
O14 C14 1.386(4) .
O14 H14 0.8400 .
O22 C22 1.367(4) .
O22 H22 0.8400 .
O24 C24 1.386(4) .
O24 H24 0.8400 .
O32 C32 1.383(4) .
O32 H32 0.8400 .
O34 C34 1.380(4) .
O34 H34 0.8400 .
C1 C6 1.395(5) .
C1 C2 1.399(5) .
C1 C7 1.522(4) .
C2 C3 1.398(5) .
C3 C4 1.398(5) .
C3 C41 1.506(5) .
C4 C5 1.395(5) .
C5 C6 1.386(4) .
C5 C37 1.529(5) .
C6 H6 0.9500 .
C7 C15 1.526(4) .
C7 C8 1.536(4) .
C7 H7 1.0000 .
C8 C9 1.525(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.507(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.388(5) .
C11 C12 1.402(5) .
C11 C17 1.521(5) .
C12 C13 1.393(5) .
C13 C14 1.404(5) .
C13 C48 1.511(5) .
C14 C15 1.380(5) .
C15 C16 1.391(4) .
C16 H16 0.9500 .
C17 C25 1.530(5) .
C17 C18 1.538(4) .
C17 H17 1.0000 .
C18 C19 1.523(5) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.513(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.392(4) .
C21 C22 1.402(4) .
C21 C27 1.518(5) .
C22 C23 1.398(5) .
C23 C24 1.403(5) .
C23 C55 1.512(5) 2_656
C24 C25 1.391(4) .
C25 C26 1.392(5) .
C26 H26 0.9500 .
C27 C35 1.523(5) .
C27 C28 1.539(4) .
C27 H27 1.0000 .
C28 C29 1.527(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.522(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.387(5) .
C31 C32 1.405(5) .
C31 C37 1.528(4) .
C32 C33 1.392(4) .
C33 C34 1.392(5) .
C33 C56 1.517(4) .
C34 C35 1.390(4) .
C35 C36 1.389(4) .
C36 H36 0.9500 .
C37 C38 1.529(5) .
C37 H37 1.0000 .
C38 C39 1.524(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.523(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N42 1.481(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
N42 C47 1.456(4) .
N42 C43 1.473(4) .
C43 C44 1.517(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N45 1.468(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N45 C46 1.466(4) .
N45 C56 1.479(4) 2_656
C46 C47 1.511(5) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N49 1.476(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
N49 C54 1.470(4) .
N49 C50 1.484(4) .
C50 C51 1.517(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 N52 1.472(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
N52 C53 1.468(4) .
N52 C55 1.479(4) .
C53 C54 1.523(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C23 1.512(5) 2_656
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N45 1.479(4) 2_656
C56 H56A 0.9900 .
C56 H56B 0.9900 .
O57 C58 1.209(4) .
C58 C59 1.491(6) .
C58 C60 1.504(6) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
O61 C62 1.211(5) .
C62 C64 1.482(6) .
C62 C63 1.482(6) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O65 C66 1.407(7) .
O65 H65 0.8400 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O67 C68 1.451(14) .
O67 H67 0.8400 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O69 C70 1.344(8) .
O69 H69 0.8400 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O71 C72 1.429(10) .
O71 H71 0.8400 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O73 C74 1.428(10) .
O73 H73 0.8400 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O14 0.84 1.91 2.745(3) 169.9 .
O4 H4 N42 0.84 1.83 2.588(4) 148.6 .
O12 H12 O24 0.84 1.88 2.713(3) 170.5 .
O14 H14 N49 0.84 1.87 2.621(4) 148.9 .
O22 H22 O34 0.84 1.92 2.739(3) 166.5 .
O24 H24 N52 0.84 1.86 2.607(4) 147.6 2_656
O32 H32 O4 0.84 1.86 2.699(3) 177.8 .
O34 H34 N45 0.84 1.84 2.593(4) 148.9 2_656
O65 H65 O12 0.84 2.19 2.881(7) 138.9 4_656
O67 H67 O32 0.84 2.15 2.953(16) 160.0 .
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_4
C6 C1 C2 O2 -179.9(3) . .
C7 C1 C2 O2 1.1(5) . .
C6 C1 C2 C3 -1.7(5) . .
C7 C1 C2 C3 179.2(3) . .
O2 C2 C3 C4 -179.8(3) . .
C1 C2 C3 C4 1.9(5) . .
O2 C2 C3 C41 2.1(5) . .
C1 C2 C3 C41 -176.2(3) . .
C2 C3 C4 O4 178.2(3) . .
C41 C3 C4 O4 -3.6(5) . .
C2 C3 C4 C5 -1.2(5) . .
C41 C3 C4 C5 177.0(3) . .
O4 C4 C5 C6 -179.2(3) . .
C3 C4 C5 C6 0.2(5) . .
O4 C4 C5 C37 -0.7(4) . .
C3 C4 C5 C37 178.7(3) . .
C4 C5 C6 C1 0.1(5) . .
C37 C5 C6 C1 -178.4(3) . .
C2 C1 C6 C5 0.7(5) . .
C7 C1 C6 C5 179.7(3) . .
C6 C1 C7 C15 -88.1(4) . .
C2 C1 C7 C15 90.9(4) . .
C6 C1 C7 C8 40.1(4) . .
C2 C1 C7 C8 -140.9(3) . .
C1 C7 C8 C9 172.3(3) . .
C15 C7 C8 C9 -60.7(4) . .
C7 C8 C9 C10 -175.4(3) . .
C16 C11 C12 O12 178.7(3) . .
C17 C11 C12 O12 -4.0(5) . .
C16 C11 C12 C13 -4.6(5) . .
C17 C11 C12 C13 172.6(3) . .
O12 C12 C13 C14 -178.4(3) . .
C11 C12 C13 C14 4.8(5) . .
O12 C12 C13 C48 4.8(5) . .
C11 C12 C13 C48 -172.1(3) . .
C12 C13 C14 C15 -2.4(5) . .
C48 C13 C14 C15 174.6(3) . .
C12 C13 C14 O14 177.6(3) . .
C48 C13 C14 O14 -5.5(5) . .
O14 C14 C15 C16 179.9(3) . .
C13 C14 C15 C16 -0.1(5) . .
O14 C14 C15 C7 -1.5(5) . .
C13 C14 C15 C7 178.5(3) . .
C1 C7 C15 C14 -93.9(4) . .
C8 C7 C15 C14 137.8(3) . .
C1 C7 C15 C16 84.7(4) . .
C8 C7 C15 C16 -43.7(4) . .
C12 C11 C16 C15 2.0(5) . .
C17 C11 C16 C15 -175.2(3) . .
C14 C15 C16 C11 0.3(5) . .
C7 C15 C16 C11 -178.3(3) . .
C16 C11 C17 C25 -91.9(4) . .
C12 C11 C17 C25 91.0(4) . .
C16 C11 C17 C18 35.0(4) . .
C12 C11 C17 C18 -142.1(3) . .
C11 C17 C18 C19 176.0(3) . .
C25 C17 C18 C19 -57.2(4) . .
C17 C18 C19 C20 -57.8(4) . .
C26 C21 C22 O22 177.1(3) . .
C27 C21 C22 O22 -3.7(5) . .
C26 C21 C22 C23 -4.1(5) . .
C27 C21 C22 C23 175.1(3) . .
O22 C22 C23 C24 -176.1(3) . .
C21 C22 C23 C24 5.0(5) . .
O22 C22 C23 C55 4.6(5) . 2_656
C21 C22 C23 C55 -174.3(3) . 2_656
C22 C23 C24 O24 175.5(3) . .
C55 C23 C24 O24 -5.2(5) 2_656 .
C22 C23 C24 C25 -3.0(5) . .
C55 C23 C24 C25 176.3(3) 2_656 .
O24 C24 C25 C26 -178.2(3) . .
C23 C24 C25 C26 0.3(5) . .
O24 C24 C25 C17 2.1(5) . .
C23 C24 C25 C17 -179.4(3) . .
C11 C17 C25 C24 -95.8(4) . .
C18 C17 C25 C24 137.3(3) . .
C11 C17 C25 C26 84.6(4) . .
C18 C17 C25 C26 -42.3(4) . .
C22 C21 C26 C25 1.2(5) . .
C27 C21 C26 C25 -178.0(3) . .
C24 C25 C26 C21 0.6(5) . .
C17 C25 C26 C21 -179.7(3) . .
C26 C21 C27 C35 -85.8(4) . .
C22 C21 C27 C35 95.1(4) . .
C26 C21 C27 C28 41.4(4) . .
C22 C21 C27 C28 -137.7(3) . .
C21 C27 C28 C29 173.5(3) . .
C35 C27 C28 C29 -60.5(4) . .
C27 C28 C29 C30 174.9(3) . .
C36 C31 C32 O32 -178.6(3) . .
C37 C31 C32 O32 0.0(5) . .
C36 C31 C32 C33 -1.0(5) . .
C37 C31 C32 C33 177.6(3) . .
O32 C32 C33 C34 178.2(3) . .
C31 C32 C33 C34 0.4(5) . .
O32 C32 C33 C56 0.8(4) . .
C31 C32 C33 C56 -177.0(3) . .
C32 C33 C34 O34 179.0(3) . .
C56 C33 C34 O34 -3.5(5) . .
C32 C33 C34 C35 -0.6(5) . .
C56 C33 C34 C35 176.9(3) . .
O34 C34 C35 C36 -178.4(3) . .
C33 C34 C35 C36 1.2(5) . .
O34 C34 C35 C27 1.3(5) . .
C33 C34 C35 C27 -179.1(3) . .
C21 C27 C35 C36 87.9(4) . .
C28 C27 C35 C36 -38.3(4) . .
C21 C27 C35 C34 -91.8(4) . .
C28 C27 C35 C34 142.1(3) . .
C32 C31 C36 C35 1.7(5) . .
C37 C31 C36 C35 -176.9(3) . .
C34 C35 C36 C31 -1.8(5) . .
C27 C35 C36 C31 178.5(3) . .
C36 C31 C37 C5 -87.1(4) . .
C32 C31 C37 C5 94.4(4) . .
C36 C31 C37 C38 40.9(4) . .
C32 C31 C37 C38 -137.6(3) . .
C6 C5 C37 C31 88.0(4) . .
C4 C5 C37 C31 -90.4(4) . .
C6 C5 C37 C38 -39.3(4) . .
C4 C5 C37 C38 142.3(3) . .
C31 C37 C38 C39 62.8(4) . .
C5 C37 C38 C39 -170.2(3) . .
C37 C38 C39 C40 -177.3(3) . .
C4 C3 C41 N42 42.9(4) . .
C2 C3 C41 N42 -139.0(3) . .
C3 C41 N42 C47 -159.4(3) . .
C3 C41 N42 C43 76.9(4) . .
C47 N42 C43 C44 57.3(4) . .
C41 N42 C43 C44 -178.0(3) . .
N42 C43 C44 N45 -58.2(4) . .
C43 C44 N45 C46 58.7(4) . .
C43 C44 N45 C56 -177.9(3) . 2_656
C44 N45 C46 C47 -58.5(4) . .
C56 N45 C46 C47 177.7(3) 2_656 .
C43 N42 C47 C46 -57.7(4) . .
C41 N42 C47 C46 178.0(3) . .
N45 C46 C47 N42 58.6(4) . .
C12 C13 C48 N49 -138.1(3) . .
C14 C13 C48 N49 45.1(4) . .
C13 C48 N49 C54 -165.3(3) . .
C13 C48 N49 C50 72.8(4) . .
C54 N49 C50 C51 58.1(4) . .
C48 N49 C50 C51 -179.4(3) . .
N49 C50 C51 N52 -58.4(4) . .
C50 C51 N52 C53 58.9(4) . .
C50 C51 N52 C55 -176.9(3) . .
C51 N52 C53 C54 -59.1(4) . .
C55 N52 C53 C54 177.6(3) . .
C48 N49 C54 C53 -179.7(3) . .
C50 N49 C54 C53 -58.1(4) . .
N52 C53 C54 N49 59.0(4) . .
C53 N52 C55 C23 -161.8(3) . 2_656
C51 N52 C55 C23 75.4(3) . 2_656
C32 C33 C56 N45 -142.0(3) . 2_656
C34 C33 C56 N45 40.7(4) . 2_656
