#------------------------------------------------------------------------------
#$Date: 2015-08-27 16:42:23 +0300 (Thu, 27 Aug 2015) $
#$Revision: 153733 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117653.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_7117653
loop_
_publ_author_name
'Mothukuri Ganesh Kumar'
'Sushil N. Benke'
'K. Muruga Poopathi Raja'
'Hosahudya N. Gopi'
_publ_section_title
;
 Engineering polypeptide folding through trans double bonds:
 transformation of miniature beta-meanders to hybrid helices
;
_journal_name_full               Chem.Commun.
_journal_page_first              13397
_journal_paper_doi               10.1039/C5cc04523A
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C37 H68 N6 O9'
_chemical_formula_sum            'C39 H74 N6 O10'
_chemical_formula_weight         769.99
_chemical_name_common            Boc-L-U-gA-L-U-gA-OEt
_chemical_name_systematic
'(6S,12R,17R,23S)-ethyl 6,17-diisobutyl-2,2,9,9,12,20,20,23-octamethyl-4,7,10,15,18,21-hexaoxo-3-oxa-5,8,11,16,19,22-hexaazahexacosan-26-oate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.1620(10)
_cell_angle_beta                 102.4740(10)
_cell_angle_gamma                101.5950(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7972(4)
_cell_length_b                   10.4809(5)
_cell_length_c                   12.3285(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1132.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20851
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.81
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0350
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7174
_reflns_number_total             7363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_Boc-LUgALUgA-OEt-P6
_cod_database_code               7117653
loop_
_symmetry_equiv_pos_as_xyz
'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
O1 O 1.19897(12) 0.37903(11) 1.33163(9) 0.0176(2) Uani 1 1 d . . .
O2 O -0.03775(12) -0.30132(12) 0.25172(10) 0.0192(2) Uani 1 1 d . . .
O3 O 0.00132(12) -0.40203(12) 0.38845(10) 0.0192(2) Uani 1 1 d . . .
O4 O 0.48592(11) -0.33808(11) 0.38033(9) 0.0174(2) Uani 1 1 d . . .
O5 O 0.52525(12) 0.07484(12) 0.44781(10) 0.0204(2) Uani 1 1 d . . .
O6 O 0.53275(11) 0.09589(11) 0.74286(9) 0.0165(2) Uani 1 1 d . . .
O7 O 0.97606(12) 0.05030(12) 0.73280(9) 0.0210(2) Uani 1 1 d . . .
O8 O 1.03292(11) 0.40218(11) 0.90967(9) 0.0155(2) Uani 1 1 d . . .
O9 O 1.02004(11) 0.31195(11) 1.15554(9) 0.0160(2) Uani 1 1 d . . .
O10 O 0.50576(14) 0.41891(14) 0.20586(11) 0.0254(3) Uani 1 1 d . . .
H69 H 0.502(3) 0.489(3) 0.243(3) 0.038 Uiso 1 1 d . . .
N1 N 1.21369(13) 0.50464(12) 1.21683(10) 0.0139(2) Uani 1 1 d . . .
H22 H 1.2905 0.5575 1.2736 0.017 Uiso 1 1 calc R . .
N2 N 1.21701(12) 0.32684(12) 0.99297(10) 0.0129(2) Uani 1 1 d . . .
H33 H 1.2856 0.3411 1.0557 0.016 Uiso 1 1 calc R . .
N3 N 0.96872(13) 0.10061(13) 0.92361(11) 0.0144(2) Uani 1 1 d . . .
H13 H 1.0146 0.1500 0.9968 0.017 Uiso 1 1 calc R . .
N4 N 0.73668(12) 0.24948(12) 0.75171(10) 0.0127(2) Uani 1 1 d . . .
H10 H 0.8255 0.2958 0.7917 0.015 Uiso 1 1 calc R . .
N5 N 0.71281(12) 0.01669(12) 0.54854(10) 0.0122(2) Uani 1 1 d . . .
H9 H 0.7868 0.0454 0.6107 0.015 Uiso 1 1 calc R . .
N6 N 0.47440(13) -0.17411(13) 0.54292(11) 0.0151(2) Uani 1 1 d . . .
H8 H 0.5167 -0.0911 0.5934 0.018 Uiso 1 1 calc R . .
C1 C 0.9842(2) 0.2566(2) 1.37212(19) 0.0344(4) Uani 1 1 d . . .
H18 H 0.9167 0.2188 1.2937 0.052 Uiso 1 1 calc R . .
H17 H 0.9811 0.3495 1.4111 0.052 Uiso 1 1 calc R . .
H1 H 0.9581 0.1995 1.4168 0.052 Uiso 1 1 calc R . .
C2 C 1.1374(2) 0.25992(17) 1.36381(14) 0.0225(3) Uani 1 1 d . . .
C3 C 1.13370(15) 0.39196(14) 1.22931(12) 0.0136(2) Uani 1 1 d . . .
C4 C 1.17488(15) 0.54014(14) 1.11095(12) 0.0124(2) Uani 1 1 d . . .
H32 H 1.0913 0.5780 1.1122 0.015 Uiso 1 1 calc R . .
C5 C 1.13397(14) 0.41530(14) 0.99586(12) 0.0120(2) Uani 1 1 d . . .
C6 C 1.19349(15) 0.20664(15) 0.88541(12) 0.0140(2) Uani 1 1 d . . .
C7 C 1.03347(15) 0.11442(15) 0.83962(12) 0.0141(2) Uani 1 1 d . . .
C8 C 0.82344(15) 0.00488(15) 0.89524(13) 0.0153(3) Uani 1 1 d . . .
H40 H 0.7772 -0.0264 0.8094 0.018 Uiso 1 1 calc R . .
C9 C 0.72830(15) 0.07945(15) 0.95893(12) 0.0157(3) Uani 1 1 d . . .
H11 H 0.6313 0.0160 0.9349 0.019 Uiso 1 1 calc R . .
H12 H 0.7687 0.1038 1.0439 0.019 Uiso 1 1 calc R . .
C10 C 0.71632(15) 0.21130(14) 0.93317(12) 0.0133(2) Uani 1 1 d . . .
H44 H 0.6547 0.2534 0.9757 0.016 Uiso 1 1 calc R . .
H45 H 0.8122 0.2776 0.9615 0.016 Uiso 1 1 calc R . .
C11 C 0.65296(14) 0.17959(14) 0.80135(12) 0.0125(2) Uani 1 1 d . . .
C12 C 0.67981(14) 0.24812(14) 0.63182(12) 0.0124(2) Uani 1 1 d . . .
H46 H 0.5943 0.2835 0.6296 0.015 Uiso 1 1 calc R . .
C13 C 0.63170(15) 0.10371(14) 0.53390(12) 0.0136(2) Uani 1 1 d . . .
C14 C 0.68026(14) -0.12510(14) 0.46282(12) 0.0120(2) Uani 1 1 d . . .
C15 C 0.53551(14) -0.22030(14) 0.45848(12) 0.0128(2) Uani 1 1 d . . .
C16 C 0.34158(15) -0.25110(15) 0.55840(13) 0.0154(3) Uani 1 1 d . . .
H65 H 0.3018 -0.3426 0.4949 0.019 Uiso 1 1 calc R . .
C17 C 0.22935(16) -0.16799(16) 0.55221(13) 0.0177(3) Uani 1 1 d . . .
H7 H 0.1535 -0.2037 0.5837 0.021 Uiso 1 1 calc R . .
H6 H 0.2770 -0.0714 0.6025 0.021 Uiso 1 1 calc R . .
C18 C 0.15873(16) -0.17429(16) 0.42642(14) 0.0186(3) Uani 1 1 d . . .
H4 H 0.1217 -0.0942 0.4313 0.022 Uiso 1 1 calc R . .
H5 H 0.2322 -0.1691 0.3851 0.022 Uiso 1 1 calc R . .
C19 C 0.03493(15) -0.30622(16) 0.35555(13) 0.0157(3) Uani 1 1 d . . .
C20 C -0.16491(17) -0.42103(17) 0.18134(14) 0.0206(3) Uani 1 1 d . . .
H67 H -0.2347 -0.4291 0.2258 0.025 Uiso 1 1 calc R . .
H66 H -0.1356 -0.5061 0.1622 0.025 Uiso 1 1 calc R . .
C21 C -0.23216(19) -0.3981(2) 0.06944(16) 0.0285(4) Uani 1 1 d . . .
H68 H -0.1664 -0.4009 0.0218 0.043 Uiso 1 1 calc R . .
H2 H -0.2510 -0.3089 0.0895 0.043 Uiso 1 1 calc R . .
H3 H -0.3220 -0.4699 0.0256 0.043 Uiso 1 1 calc R . .
C22 C 1.2425(3) 0.2922(2) 1.48528(18) 0.0413(5) Uani 1 1 d . . .
H14 H 1.2392 0.3779 1.5395 0.062 Uiso 1 1 calc R . .
H16 H 1.3396 0.3010 1.4789 0.062 Uiso 1 1 calc R . .
H15 H 1.2150 0.2182 1.5141 0.062 Uiso 1 1 calc R . .
C23 C 1.1423(3) 0.1257(2) 1.27593(18) 0.0378(5) Uani 1 1 d . . .
H19 H 1.2412 0.1313 1.2755 0.057 Uiso 1 1 calc R . .
H20 H 1.0838 0.1119 1.1979 0.057 Uiso 1 1 calc R . .
H21 H 1.1051 0.0488 1.2988 0.057 Uiso 1 1 calc R . .
C24 C 1.30506(15) 0.65456(15) 1.11593(12) 0.0145(3) Uani 1 1 d . . .
H24 H 1.3264 0.7336 1.1884 0.017 Uiso 1 1 calc R . .
H23 H 1.3896 0.6194 1.1206 0.017 Uiso 1 1 calc R . .
C25 C 1.28342(16) 0.70579(16) 1.01090(14) 0.0192(3) Uani 1 1 d . . .
H28 H 1.2602 0.6249 0.9382 0.023 Uiso 1 1 calc R . .
C26 C 1.42545(19) 0.8066(2) 1.02112(17) 0.0290(4) Uani 1 1 d . . .
H26 H 1.4558 0.8829 1.0955 0.044 Uiso 1 1 calc R . .
H25 H 1.4106 0.8415 0.9570 0.044 Uiso 1 1 calc R . .
H27 H 1.4994 0.7590 1.0173 0.044 Uiso 1 1 calc R . .
C27 C 1.1596(2) 0.7708(2) 0.9994(2) 0.0372(5) Uani 1 1 d . . .
H29 H 1.1535 0.8042 0.9344 0.056 Uiso 1 1 calc R . .
H31 H 1.1766 0.8472 1.0715 0.056 Uiso 1 1 calc R . .
H30 H 1.0698 0.7025 0.9849 0.056 Uiso 1 1 calc R . .
C28 C 1.23492(18) 0.25468(18) 0.78801(14) 0.0222(3) Uani 1 1 d . . .
H34 H 1.3357 0.3077 0.8161 0.033 Uiso 1 1 calc R . .
H35 H 1.1754 0.3116 0.7679 0.033 Uiso 1 1 calc R . .
H36 H 1.2196 0.1749 0.7189 0.033 Uiso 1 1 calc R . .
C29 C 1.28869(16) 0.11648(17) 0.91928(14) 0.0193(3) Uani 1 1 d . . .
H37 H 1.2661 0.0916 0.9836 0.029 Uiso 1 1 calc R . .
H38 H 1.3897 0.1679 0.9434 0.029 Uiso 1 1 calc R . .
H39 H 1.2699 0.0335 0.8520 0.029 Uiso 1 1 calc R . .
C30 C 0.83577(18) -0.12292(16) 0.92826(16) 0.0237(3) Uani 1 1 d . . .
H42 H 0.8782 -0.0945 1.0125 0.036 Uiso 1 1 calc R . .
H43 H 0.8964 -0.1677 0.8879 0.036 Uiso 1 1 calc R . .
H41 H 0.7405 -0.1868 0.9051 0.036 Uiso 1 1 calc R . .
C31 C 0.79447(16) 0.34904(14) 0.60652(13) 0.0150(3) Uani 1 1 d . . .
H54 H 0.7628 0.3374 0.5231 0.018 Uiso 1 1 calc R . .
H55 H 0.8852 0.3243 0.6209 0.018 Uiso 1 1 calc R . .
C32 C 0.82362(16) 0.50292(15) 0.68121(13) 0.0171(3) Uani 1 1 d . . .
H53 H 0.8468 0.5126 0.7652 0.021 Uiso 1 1 calc R . .
C33 C 0.68876(19) 0.55319(17) 0.65046(17) 0.0262(3) Uani 1 1 d . . .
H47 H 0.6617 0.5403 0.5675 0.039 Uiso 1 1 calc R . .
H48 H 0.7105 0.6501 0.6967 0.039 Uiso 1 1 calc R . .
H49 H 0.6096 0.5006 0.6679 0.039 Uiso 1 1 calc R . .
C34 C 0.95534(18) 0.59044(17) 0.66257(16) 0.0241(3) Uani 1 1 d . . .
H52 H 0.9689 0.6873 0.7043 0.036 Uiso 1 1 calc R . .
H51 H 0.9390 0.5739 0.5793 0.036 Uiso 1 1 calc R . .
H50 H 1.0408 0.5650 0.6923 0.036 Uiso 1 1 calc R . .
C35 C 0.67832(17) -0.12447(16) 0.33801(13) 0.0192(3) Uani 1 1 d . . .
H58 H 0.7738 -0.0772 0.3396 0.029 Uiso 1 1 calc R . .
H56 H 0.6100 -0.0772 0.3132 0.029 Uiso 1 1 calc R . .
H57 H 0.6499 -0.2186 0.2833 0.029 Uiso 1 1 calc R . .
C36 C 0.79970(16) -0.18875(15) 0.50665(13) 0.0180(3) Uani 1 1 d . . .
H59 H 0.8010 -0.1899 0.5844 0.027 Uiso 1 1 calc R . .
H60 H 0.8927 -0.1339 0.5099 0.027 Uiso 1 1 calc R . .
H61 H 0.7801 -0.2822 0.4530 0.027 Uiso 1 1 calc R . .
C37 C 0.37998(18) -0.26953(19) 0.67812(15) 0.0238(3) Uani 1 1 d . . .
H63 H 0.4151 -0.1799 0.7405 0.036 Uiso 1 1 calc R . .
H64 H 0.4543 -0.3168 0.6819 0.036 Uiso 1 1 calc R . .
H62 H 0.2948 -0.3235 0.6875 0.036 Uiso 1 1 calc R . .
C38 C 0.5661(2) 0.3570(2) 0.28875(17) 0.0337(4) Uani 1 1 d . . .
H38A H 0.5080 0.3537 0.3429 0.040 Uiso 1 1 calc R . .
H38B H 0.6648 0.4132 0.3351 0.040 Uiso 1 1 calc R . .
C100 C 0.5671(4) 0.2139(3) 0.2222(2) 0.0506(6) Uani 1 1 d . . .
H10A H 0.6242 0.2176 0.1685 0.076 Uiso 1 1 calc R . .
H10B H 0.4690 0.1580 0.1781 0.076 Uiso 1 1 calc R . .
H10C H 0.6086 0.1735 0.2771 0.076 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 O1 C2 120.93(11) . .
C19 O2 C20 114.89(12) . .
C38 O10 H69 107(2) . .
C3 N1 C4 122.49(12) . .
C3 N1 H22 118.8 . .
C4 N1 H22 118.8 . .
C5 N2 C6 121.82(11) . .
C5 N2 H33 119.1 . .
C6 N2 H33 119.1 . .
C7 N3 C8 122.86(12) . .
C7 N3 H13 118.6 . .
C8 N3 H13 118.6 . .
C11 N4 C12 121.44(11) . .
C11 N4 H10 119.3 . .
C12 N4 H10 119.3 . .
C13 N5 C14 122.90(11) . .
C13 N5 H9 118.5 . .
C14 N5 H9 118.5 . .
C15 N6 C16 126.28(12) . .
C15 N6 H8 116.9 . .
C16 N6 H8 116.9 . .
C2 C1 H18 109.5 . .
C2 C1 H17 109.5 . .
H18 C1 H17 109.5 . .
C2 C1 H1 109.5 . .
H18 C1 H1 109.5 . .
H17 C1 H1 109.5 . .
O1 C2 C1 110.70(13) . .
O1 C2 C23 109.84(14) . .
C1 C2 C23 112.40(17) . .
O1 C2 C22 102.07(14) . .
C1 C2 C22 110.94(16) . .
C23 C2 C22 110.43(17) . .
O9 C3 O1 125.73(13) . .
O9 C3 N1 124.20(12) . .
O1 C3 N1 110.05(12) . .
N1 C4 C5 113.05(11) . .
N1 C4 C24 108.11(11) . .
C5 C4 C24 110.21(11) . .
N1 C4 H32 108.5 . .
C5 C4 H32 108.5 . .
C24 C4 H32 108.5 . .
O8 C5 N2 123.23(12) . .
O8 C5 C4 120.15(12) . .
N2 C5 C4 116.56(11) . .
N2 C6 C28 110.74(12) . .
N2 C6 C29 107.73(11) . .
C28 C6 C29 110.09(12) . .
N2 C6 C7 111.11(11) . .
C28 C6 C7 110.32(12) . .
C29 C6 C7 106.74(12) . .
O7 C7 N3 123.50(13) . .
O7 C7 C6 120.03(13) . .
N3 C7 C6 116.22(12) . .
N3 C8 C9 110.51(11) . .
N3 C8 C30 110.51(12) . .
C9 C8 C30 110.81(13) . .
N3 C8 H40 108.3 . .
C9 C8 H40 108.3 . .
C30 C8 H40 108.3 . .
C10 C9 C8 113.35(12) . .
C10 C9 H11 108.9 . .
C8 C9 H11 108.9 . .
C10 C9 H12 108.9 . .
C8 C9 H12 108.9 . .
H11 C9 H12 107.7 . .
C11 C10 C9 111.32(11) . .
C11 C10 H44 109.4 . .
C9 C10 H44 109.4 . .
C11 C10 H45 109.4 . .
C9 C10 H45 109.4 . .
H44 C10 H45 108.0 . .
O6 C11 N4 121.89(13) . .
O6 C11 C10 122.50(12) . .
N4 C11 C10 115.62(12) . .
N4 C12 C31 108.89(11) . .
N4 C12 C13 114.74(11) . .
C31 C12 C13 110.22(11) . .
N4 C12 H46 107.6 . .
C31 C12 H46 107.6 . .
C13 C12 H46 107.6 . .
O5 C13 N5 124.24(13) . .
O5 C13 C12 119.27(12) . .
N5 C13 C12 116.48(11) . .
N5 C14 C36 107.71(11) . .
N5 C14 C35 111.65(11) . .
C36 C14 C35 109.17(12) . .
N5 C14 C15 111.79(11) . .
C36 C14 C15 105.95(11) . .
C35 C14 C15 110.34(11) . .
O4 C15 N6 123.44(13) . .
O4 C15 C14 118.68(12) . .
N6 C15 C14 117.78(12) . .
N6 C16 C37 108.80(12) . .
N6 C16 C17 108.59(11) . .
C37 C16 C17 110.80(12) . .
N6 C16 H65 109.5 . .
C37 C16 H65 109.5 . .
C17 C16 H65 109.5 . .
C18 C17 C16 113.69(12) . .
C18 C17 H7 108.8 . .
C16 C17 H7 108.8 . .
C18 C17 H6 108.8 . .
C16 C17 H6 108.8 . .
H7 C17 H6 107.7 . .
C19 C18 C17 112.54(12) . .
C19 C18 H4 109.1 . .
C17 C18 H4 109.1 . .
C19 C18 H5 109.1 . .
C17 C18 H5 109.1 . .
H4 C18 H5 107.8 . .
O3 C19 O2 123.42(14) . .
O3 C19 C18 125.05(13) . .
O2 C19 C18 111.48(13) . .
O2 C20 C21 107.63(13) . .
O2 C20 H67 110.2 . .
C21 C20 H67 110.2 . .
O2 C20 H66 110.2 . .
C21 C20 H66 110.2 . .
H67 C20 H66 108.5 . .
C20 C21 H68 109.5 . .
C20 C21 H2 109.5 . .
H68 C21 H2 109.5 . .
C20 C21 H3 109.5 . .
H68 C21 H3 109.5 . .
H2 C21 H3 109.5 . .
C2 C22 H14 109.5 . .
C2 C22 H16 109.5 . .
H14 C22 H16 109.5 . .
C2 C22 H15 109.5 . .
H14 C22 H15 109.5 . .
H16 C22 H15 109.5 . .
C2 C23 H19 109.5 . .
C2 C23 H20 109.5 . .
H19 C23 H20 109.5 . .
C2 C23 H21 109.5 . .
H19 C23 H21 109.5 . .
H20 C23 H21 109.5 . .
C25 C24 C4 115.46(11) . .
C25 C24 H24 108.4 . .
C4 C24 H24 108.4 . .
C25 C24 H23 108.4 . .
C4 C24 H23 108.4 . .
H24 C24 H23 107.5 . .
C27 C25 C26 111.01(14) . .
C27 C25 C24 113.06(14) . .
C26 C25 C24 109.59(12) . .
C27 C25 H28 107.7 . .
C26 C25 H28 107.7 . .
C24 C25 H28 107.7 . .
C25 C26 H26 109.5 . .
C25 C26 H25 109.5 . .
H26 C26 H25 109.5 . .
C25 C26 H27 109.5 . .
H26 C26 H27 109.5 . .
H25 C26 H27 109.5 . .
C25 C27 H29 109.5 . .
C25 C27 H31 109.5 . .
H29 C27 H31 109.5 . .
C25 C27 H30 109.5 . .
H29 C27 H30 109.5 . .
H31 C27 H30 109.5 . .
C6 C28 H34 109.5 . .
C6 C28 H35 109.5 . .
H34 C28 H35 109.5 . .
C6 C28 H36 109.5 . .
H34 C28 H36 109.5 . .
H35 C28 H36 109.5 . .
C6 C29 H37 109.5 . .
C6 C29 H38 109.5 . .
H37 C29 H38 109.5 . .
C6 C29 H39 109.5 . .
H37 C29 H39 109.5 . .
H38 C29 H39 109.5 . .
C8 C30 H42 109.5 . .
C8 C30 H43 109.5 . .
H42 C30 H43 109.5 . .
C8 C30 H41 109.5 . .
H42 C30 H41 109.5 . .
H43 C30 H41 109.5 . .
C12 C31 C32 114.41(12) . .
C12 C31 H54 108.7 . .
C32 C31 H54 108.7 . .
C12 C31 H55 108.7 . .
C32 C31 H55 108.7 . .
H54 C31 H55 107.6 . .
C34 C32 C33 111.26(13) . .
C34 C32 C31 109.50(12) . .
C33 C32 C31 111.05(12) . .
C34 C32 H53 108.3 . .
C33 C32 H53 108.3 . .
C31 C32 H53 108.3 . .
C32 C33 H47 109.5 . .
C32 C33 H48 109.5 . .
H47 C33 H48 109.5 . .
C32 C33 H49 109.5 . .
H47 C33 H49 109.5 . .
H48 C33 H49 109.5 . .
C32 C34 H52 109.5 . .
C32 C34 H51 109.5 . .
H52 C34 H51 109.5 . .
C32 C34 H50 109.5 . .
H52 C34 H50 109.5 . .
H51 C34 H50 109.5 . .
C14 C35 H58 109.5 . .
C14 C35 H56 109.5 . .
H58 C35 H56 109.5 . .
C14 C35 H57 109.5 . .
H58 C35 H57 109.5 . .
H56 C35 H57 109.5 . .
C14 C36 H59 109.5 . .
C14 C36 H60 109.5 . .
H59 C36 H60 109.5 . .
C14 C36 H61 109.5 . .
H59 C36 H61 109.5 . .
H60 C36 H61 109.5 . .
C16 C37 H63 109.5 . .
C16 C37 H64 109.5 . .
H63 C37 H64 109.5 . .
C16 C37 H62 109.5 . .
H63 C37 H62 109.5 . .
H64 C37 H62 109.5 . .
O10 C38 C100 109.49(16) . .
O10 C38 H38A 109.8 . .
C100 C38 H38A 109.8 . .
O10 C38 H38B 109.8 . .
C100 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
C38 C100 H10A 109.5 . .
C38 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C38 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.3438(16) .
O1 C2 1.4740(19) .
O2 C19 1.3446(17) .
O2 C20 1.4633(19) .
O3 C19 1.2027(19) .
O4 C15 1.2422(17) .
O5 C13 1.2293(17) .
O6 C11 1.2333(17) .
O7 C7 1.2280(18) .
O8 C5 1.2380(16) .
O9 C3 1.2277(18) .
O10 C38 1.449(2) .
O10 H69 0.76(3) .
N1 C3 1.3490(18) .
N1 C4 1.4547(17) .
N1 H22 0.8600 .
N2 C5 1.3487(17) .
N2 C6 1.4711(17) .
N2 H33 0.8600 .
N3 C7 1.3530(19) .
N3 C8 1.4693(17) .
N3 H13 0.8600 .
N4 C11 1.3505(18) .
N4 C12 1.4574(17) .
N4 H10 0.8600 .
N5 C13 1.3500(17) .
N5 C14 1.4711(17) .
N5 H9 0.8600 .
N6 C15 1.3286(18) .
N6 C16 1.4686(17) .
N6 H8 0.8600 .
C1 C2 1.520(3) .
C1 H18 0.9600 .
C1 H17 0.9600 .
C1 H1 0.9600 .
C2 C23 1.519(3) .
C2 C22 1.520(3) .
C4 C5 1.5276(18) .
C4 C24 1.5415(19) .
C4 H32 0.9800 .
C6 C28 1.531(2) .
C6 C29 1.5349(19) .
C6 C7 1.5483(19) .
C8 C9 1.531(2) .
C8 C30 1.530(2) .
C8 H40 0.9800 .
C9 C10 1.5272(19) .
C9 H11 0.9700 .
C9 H12 0.9700 .
C10 C11 1.5164(18) .
C10 H44 0.9700 .
C10 H45 0.9700 .
C12 C31 1.5318(19) .
C12 C13 1.5360(18) .
C12 H46 0.9800 .
C14 C36 1.5361(19) .
C14 C35 1.5368(19) .
C14 C15 1.5415(19) .
C16 C37 1.522(2) .
C16 C17 1.5367(19) .
C16 H65 0.9800 .
C17 C18 1.532(2) .
C17 H7 0.9700 .
C17 H6 0.9700 .
C18 C19 1.517(2) .
C18 H4 0.9700 .
C18 H5 0.9700 .
C20 C21 1.504(2) .
C20 H67 0.9700 .
C20 H66 0.9700 .
C21 H68 0.9600 .
C21 H2 0.9600 .
C21 H3 0.9600 .
C22 H14 0.9600 .
C22 H16 0.9600 .
C22 H15 0.9600 .
C23 H19 0.9600 .
C23 H20 0.9600 .
C23 H21 0.9600 .
C24 C25 1.5322(19) .
C24 H24 0.9700 .
C24 H23 0.9700 .
C25 C27 1.507(2) .
C25 C26 1.524(2) .
C25 H28 0.9800 .
C26 H26 0.9600 .
C26 H25 0.9600 .
C26 H27 0.9600 .
C27 H29 0.9600 .
C27 H31 0.9600 .
C27 H30 0.9600 .
C28 H34 0.9600 .
C28 H35 0.9600 .
C28 H36 0.9600 .
C29 H37 0.9600 .
C29 H38 0.9600 .
C29 H39 0.9600 .
C30 H42 0.9600 .
C30 H43 0.9600 .
C30 H41 0.9600 .
C31 C32 1.5347(19) .
C31 H54 0.9700 .
C31 H55 0.9700 .
C32 C34 1.528(2) .
C32 C33 1.532(2) .
C32 H53 0.9800 .
C33 H47 0.9600 .
C33 H48 0.9600 .
C33 H49 0.9600 .
C34 H52 0.9600 .
C34 H51 0.9600 .
C34 H50 0.9600 .
C35 H58 0.9600 .
C35 H56 0.9600 .
C35 H57 0.9600 .
C36 H59 0.9600 .
C36 H60 0.9600 .
C36 H61 0.9600 .
C37 H63 0.9600 .
C37 H64 0.9600 .
C37 H62 0.9600 .
C38 C100 1.485(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
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
C3 O1 C2 C1 -59.92(18) . . . .
C3 O1 C2 C23 64.78(19) . . . .
C3 O1 C2 C22 -178.05(15) . . . .
C2 O1 C3 O9 1.3(2) . . . .
C2 O1 C3 N1 -176.92(13) . . . .
C4 N1 C3 O9 -2.2(2) . . . .
C4 N1 C3 O1 176.03(11) . . . .
C3 N1 C4 C5 -46.00(17) . . . .
C3 N1 C4 C24 -168.29(12) . . . .
C6 N2 C5 O8 0.2(2) . . . .
C6 N2 C5 C4 -176.89(12) . . . .
N1 C4 C5 O8 141.34(13) . . . .
C24 C4 C5 O8 -97.55(14) . . . .
N1 C4 C5 N2 -41.49(16) . . . .
C24 C4 C5 N2 79.61(14) . . . .
C5 N2 C6 C28 68.74(16) . . . .
C5 N2 C6 C29 -170.82(12) . . . .
C5 N2 C6 C7 -54.23(16) . . . .
C8 N3 C7 O7 1.2(2) . . . .
C8 N3 C7 C6 -173.08(12) . . . .
N2 C6 C7 O7 148.52(13) . . . .
C28 C6 C7 O7 25.31(18) . . . .
C29 C6 C7 O7 -94.29(15) . . . .
N2 C6 C7 N3 -37.00(16) . . . .
C28 C6 C7 N3 -160.21(12) . . . .
C29 C6 C7 N3 80.20(15) . . . .
C7 N3 C8 C9 -131.55(14) . . . .
C7 N3 C8 C30 105.44(15) . . . .
N3 C8 C9 C10 55.02(15) . . . .
C30 C8 C9 C10 177.86(12) . . . .
C8 C9 C10 C11 58.87(15) . . . .
C12 N4 C11 O6 10.65(19) . . . .
C12 N4 C11 C10 -169.16(11) . . . .
C9 C10 C11 O6 57.55(16) . . . .
C9 C10 C11 N4 -122.64(13) . . . .
C11 N4 C12 C31 173.81(12) . . . .
C11 N4 C12 C13 -62.14(16) . . . .
C14 N5 C13 O5 -1.2(2) . . . .
C14 N5 C13 C12 179.73(12) . . . .
N4 C12 C13 O5 144.37(13) . . . .
C31 C12 C13 O5 -92.29(16) . . . .
N4 C12 C13 N5 -36.53(17) . . . .
C31 C12 C13 N5 86.81(15) . . . .
C13 N5 C14 C36 177.38(13) . . . .
C13 N5 C14 C35 57.54(17) . . . .
C13 N5 C14 C15 -66.62(16) . . . .
C16 N6 C15 O4 -0.2(2) . . . .
C16 N6 C15 C14 -176.55(12) . . . .
N5 C14 C15 O4 171.74(12) . . . .
C36 C14 C15 O4 -71.20(15) . . . .
C35 C14 C15 O4 46.84(16) . . . .
N5 C14 C15 N6 -11.72(16) . . . .
C36 C14 C15 N6 105.35(13) . . . .
C35 C14 C15 N6 -136.61(13) . . . .
C15 N6 C16 C37 118.12(15) . . . .
C15 N6 C16 C17 -121.20(14) . . . .
N6 C16 C17 C18 74.16(15) . . . .
C37 C16 C17 C18 -166.40(13) . . . .
C16 C17 C18 C19 81.53(15) . . . .
C20 O2 C19 O3 1.41(19) . . . .
C20 O2 C19 C18 -176.23(12) . . . .
C17 C18 C19 O3 -5.8(2) . . . .
C17 C18 C19 O2 171.78(11) . . . .
C19 O2 C20 C21 179.97(12) . . . .
N1 C4 C24 C25 -179.77(12) . . . .
C5 C4 C24 C25 56.22(15) . . . .
C4 C24 C25 C27 61.57(18) . . . .
C4 C24 C25 C26 -174.02(13) . . . .
N4 C12 C31 C32 -67.04(15) . . . .
C13 C12 C31 C32 166.28(11) . . . .
C12 C31 C32 C34 171.18(12) . . . .
C12 C31 C32 C33 -65.56(16) . . . .
