#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/56/2105657.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_2105657
loop_
_publ_author_name
'Geßmann, R.'
'Brückner, H.'
'Kokkinidis, M.'
_publ_contact_author             ' Michael Kokkinidis'
_publ_section_title
;
 Structure of Z-(Aib)₉OBut
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768197013402
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2(C48 H79 N9 O12),4(O0.5),0.5(CO)'
_chemical_formula_sum            'C96.5 H158 N18 O26.5'
_chemical_formula_weight         1994.41
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                105.32(4)
_cell_angle_beta                 98.03(6)
_cell_angle_gamma                100.92(5)
_cell_formula_units_Z            2
_cell_length_a                   11.253(6)
_cell_length_b                   19.657(9)
_cell_length_c                   28.546(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     5858(6)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates, 1985)'
_computing_molecular_graphics
' PLUTO (Motherwell, 1987), MOLSCRIPT (Kraulis,1991)'
_computing_publication_material  'SHELXL-96 (Sheldrick & Schneider, 1997)'
_computing_structure_refinement
; SDP (B. A. Frenz & Associates, 1985), SHELXL-96 (Sheldrick & Schneider,
 1997)
;
_computing_structure_solution
; MULTAN87 (Debaerdemaeker, 1987), SHELX-86 (Sheldrick, 1985), SDP (B. A.
 Frenz & Associates, 1985)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14926
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_time  10000
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2150
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.443
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_hydrogen_treatment    'riding model approach'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         14172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_obs          0.1007
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P], where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2906
_refine_ls_wR_factor_obs         0.2606
_reflns_number_observed          9643
_reflns_number_total             14172
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se0219.cif
_cod_data_source_block           aib9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P], 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^)+(0.2000P)^2^+0.0000P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5858(5)
_cod_database_code               2105657
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_disorder_group
_atom_site_type_symbol
C01 1.4193(5) 0.1044(4) 0.4461(2) 0.0778(15) Uani d . 1 . C
C02 1.4237(6) 0.0392(4) 0.4172(3) 0.0925(18) Uani d . 1 . C
H02 1.4587 0.0366 0.3893 0.13(3) Uiso calc R 1 . H
C03 1.3775(7) -0.0241(5) 0.4278(3) 0.107(2) Uani d . 1 . C
H03 1.3796 -0.0688 0.4068 0.14(3) Uiso calc R 1 . H
C04 1.3292(7) -0.0210(5) 0.4689(3) 0.108(2) Uani d . 1 . C
H04 1.2979 -0.0637 0.4759 0.13(3) Uiso calc R 1 . H
C05 1.3259(7) 0.0420(6) 0.4994(3) 0.117(3) Uani d . 1 . C
H05 1.2928 0.0432 0.5276 0.11(2) Uiso calc R 1 . H
C06 1.3721(6) 0.1070(5) 0.4894(3) 0.102(2) Uani d . 1 . C
H06 1.3715 0.1514 0.5112 0.10(2) Uiso calc R 1 . H
C07 1.4638(5) 0.1713(4) 0.4333(3) 0.096(2) Uani d . 1 . C
H071 1.4860 0.2127 0.4630 0.14(3) Uiso calc R 1 . H
H072 1.5368 0.1681 0.4191 0.16(3) Uiso calc R 1 . H
O01 1.3675(3) 0.1815(2) 0.39766(15) 0.0880(11) Uani d . 1 . O
C08 1.2887(5) 0.2201(3) 0.4169(2) 0.0707(14) Uani d . 1 . C
O08 1.2981(4) 0.2486(2) 0.46067(14) 0.0936(12) Uani d . 1 . O
N1 1.2001(4) 0.2202(2) 0.38049(16) 0.0669(11) Uani d . 1 . N
H1 1.1962 0.1936 0.3508 0.075(17) Uiso calc R 1 . H
C1A 1.1096(5) 0.2640(3) 0.38934(18) 0.0621(12) Uani d . 1 . C
C1L 1.0246(6) 0.2494(4) 0.3397(2) 0.0831(17) Uani d . 1 . C
H1L1 0.9637 0.2776 0.3439 0.17(3) Uiso calc R 1 . H
H1L2 0.9841 0.1988 0.3271 0.084(19) Uiso calc R 1 . H
H1L3 1.0722 0.2627 0.3167 0.14(3) Uiso calc R 1 . H
C1R 1.1716(6) 0.3436(3) 0.4107(3) 0.0900(18) Uani d . 1 . C
H1R1 1.2241 0.3519 0.4422 0.10(2) Uiso calc R 1 . H
H1R2 1.1100 0.3712 0.4150 0.12(2) Uiso calc R 1 . H
H1R3 1.2203 0.3584 0.3885 0.10(2) Uiso calc R 1 . H
C1 1.0300(4) 0.2392(3) 0.42473(17) 0.0622(12) Uani d . 1 . C
O1 0.9857(3) 0.2835(2) 0.45139(13) 0.0778(10) Uani d . 1 . O
N2 1.0103(4) 0.1705(2) 0.42429(14) 0.0628(10) Uani d . 1 . N
H2 1.0447 0.1420 0.4052 0.070(15) Uiso calc R 1 . H
C2A 0.9329(4) 0.1405(3) 0.45450(17) 0.0642(13) Uani d . 1 . C
C2L 0.9568(6) 0.0667(3) 0.4541(2) 0.0804(16) Uani d . 1 . C
H2L1 0.9070 0.0462 0.4740 0.11(2) Uiso calc R 1 . H
H2L2 1.0425 0.0723 0.4673 0.12(2) Uiso calc R 1 . H
H2L3 0.9358 0.0350 0.4207 0.069(14) Uiso calc R 1 . H
C2R 0.7950(5) 0.1335(4) 0.4323(2) 0.0859(18) Uani d . 1 . C
H2R1 0.7432 0.1134 0.4517 0.13(3) Uiso calc R 1 . H
H2R2 0.7743 0.1023 0.3988 0.14(3) Uiso calc R 1 . H
H2R3 0.7824 0.1807 0.4328 0.12(3) Uiso calc R 1 . H
C2 0.9666(5) 0.1887(3) 0.50729(17) 0.0626(12) Uani d . 1 . C
O2 0.8894(3) 0.1964(2) 0.53364(12) 0.0736(9) Uani d . 1 . O
N3 1.0882(4) 0.2166(2) 0.52629(15) 0.0716(12) Uani d . 1 . N
H3 1.1394 0.2107 0.5067 0.14(3) Uiso calc R 1 . H
C3A 1.1368(5) 0.2566(4) 0.5787(2) 0.092(2) Uani d . 1 . C
C3L 1.2757(5) 0.2841(6) 0.5851(3) 0.148(4) Uani d . 1 . C
H3L1 1.3108 0.3087 0.6195 0.14(3) Uiso calc R 1 . H
H3L2 1.2919 0.3172 0.5660 0.10(3) Uiso calc R 1 . H
H3L3 1.3119 0.2438 0.5738 0.15(3) Uiso calc R 1 . H
C3R 1.1113(10) 0.2046(5) 0.6108(2) 0.128(3) Uani d . 1 . C
H3R1 1.1416 0.2311 0.6452 0.14(3) Uiso calc R 1 . H
H3R2 1.1525 0.1660 0.6017 0.18(4) Uiso calc R 1 . H
H3R3 1.0240 0.1846 0.6052 0.29(7) Uiso calc R 1 . H
C3 1.0822(4) 0.3227(3) 0.5953(2) 0.0760(16) Uani d . 1 . C
O3 1.0795(3) 0.3475(2) 0.63918(13) 0.0932(13) Uani d . 1 . O
N4 1.0396(4) 0.3518(2) 0.56129(18) 0.0787(13) Uani d . 1 . N
H4 1.0453 0.3329 0.5311 0.083(18) Uiso calc R 1 . H
C4A 0.9838(6) 0.4137(3) 0.5723(2) 0.0904(19) Uani d . 1 . C
C4L 0.9238(10) 0.4210(5) 0.5234(3) 0.140(4) Uani d . 1 . C
H4L1 0.8642 0.3767 0.5050 0.14(4) Uiso calc R 1 . H
H4L2 0.9859 0.4305 0.5046 0.11(2) Uiso calc R 1 . H
H4L3 0.8832 0.4603 0.5297 0.11(2) Uiso calc R 1 . H
C4R 1.0784(9) 0.4831(4) 0.6027(4) 0.145(4) Uani d . 1 . C
H4R1 1.1163 0.4768 0.6331 0.08(2) Uiso calc R 1 . H
H4R2 1.0382 0.5225 0.6101 0.21(5) Uiso calc R 1 . H
H4R3 1.1406 0.4939 0.5842 0.19(4) Uiso calc R 1 . H
C4 0.8768(5) 0.3982(3) 0.60022(19) 0.0693(14) Uani d . 1 . C
O4 0.8516(4) 0.4504(2) 0.62813(13) 0.0852(11) Uani d . 1 . O
N5 0.8194(3) 0.3307(2) 0.59075(15) 0.0645(11) Uani d . 1 . N
H5 0.8434 0.2978 0.5704 0.13(3) Uiso calc R 1 . H
C5A 0.7142(5) 0.3082(3) 0.6138(2) 0.0787(16) Uani d . 1 . C
C5L 0.6859(8) 0.2277(4) 0.6010(3) 0.133(3) Uani d . 1 . C
H5L1 0.6623 0.2069 0.5657 0.12(2) Uiso calc R 1 . H
H5L2 0.6194 0.2114 0.6161 0.15(3) Uiso calc R 1 . H
H5L3 0.7578 0.2129 0.6130 0.22(5) Uiso calc R 1 . H
C5R 0.6026(6) 0.3328(6) 0.5951(3) 0.133(3) Uani d . 1 . C
H5R1 0.5354 0.3167 0.6100 0.13(2) Uiso calc R 1 . H
H5R2 0.5791 0.3125 0.5597 0.17(4) Uiso calc R 1 . H
H5R3 0.6221 0.3848 0.6037 0.11(3) Uiso calc R 1 . H
C5 0.7492(5) 0.3391(3) 0.66998(19) 0.0683(14) Uani d . 1 . C
O5 0.6684(3) 0.3500(2) 0.69468(14) 0.0865(11) Uani d . 1 . O
N6 0.8686(4) 0.3517(2) 0.69200(15) 0.0654(11) Uani d . 1 . N
H6 0.9212 0.3422 0.6736 0.12(2) Uiso calc R 1 . H
C6A 0.9128(5) 0.3806(3) 0.74517(19) 0.0738(15) Uani d . 1 . C
C6L 1.0548(6) 0.4045(5) 0.7547(2) 0.102(2) Uani d . 1 . C
H6L1 1.0870 0.4230 0.7897 0.12(2) Uiso calc R 1 . H
H6L2 1.0784 0.4417 0.7394 0.16(4) Uiso calc R 1 . H
H6L3 1.0873 0.3636 0.7408 0.17(3) Uiso calc R 1 . H
C6R 0.8695(9) 0.3261(4) 0.7716(3) 0.110(2) Uani d . 1 . C
H6R1 0.8973 0.3478 0.8067 0.10(2) Uiso calc R 1 . H
H6R2 0.9028 0.2844 0.7609 0.15(3) Uiso calc R 1 . H
H6R3 0.7809 0.3115 0.7639 0.10(2) Uiso calc R 1 . H
C6 0.8694(5) 0.4510(3) 0.76604(18) 0.0675(13) Uani d . 1 . C
O6 0.8502(4) 0.4676(2) 0.80851(13) 0.0880(11) Uani d . 1 . O
N7 0.8573(4) 0.4921(2) 0.73662(15) 0.0638(10) Uani d . 1 . N
H7 0.8675 0.4764 0.7067 0.066(15) Uiso calc R 1 . H
C7A 0.8277(5) 0.5627(3) 0.7522(2) 0.0720(14) Uani d . 1 . C
C7L 0.8049(7) 0.5881(3) 0.7065(2) 0.095(2) Uani d . 1 . C
H7L1 0.7866 0.6350 0.7157 0.071(15) Uiso calc R 1 . H
H7L2 0.7363 0.5541 0.6826 0.079(18) Uiso calc R 1 . H
H7L3 0.8773 0.5911 0.6922 0.44(11) Uiso calc R 1 . H
C7R 0.9317(6) 0.6173(4) 0.7919(3) 0.109(2) Uani d . 1 . C
H7R1 0.9464 0.5994 0.8199 0.25(6) Uiso calc R 1 . H
H7R2 0.9088 0.6628 0.8022 0.085(17) Uiso calc R 1 . H
H7R3 1.0055 0.6241 0.7787 0.19(4) Uiso calc R 1 . H
C7 0.7052(5) 0.5552(3) 0.77180(18) 0.0675(13) Uani d . 1 . C
O7 0.6916(3) 0.6071(2) 0.80312(13) 0.0851(11) Uani d . 1 . O
N8 0.6201(4) 0.4946(2) 0.75131(15) 0.0700(11) Uani d . 1 . N
H8 0.6365 0.4606 0.7291 0.055(13) Uiso calc R 1 . H
C8A 0.4965(5) 0.4822(3) 0.7648(3) 0.0906(19) Uani d . 1 . C
C8L 0.4303(7) 0.4037(4) 0.7359(4) 0.138(4) Uani d . 1 . C
H8L1 0.4154 0.3985 0.7011 0.17(4) Uiso calc R 1 . H
H8L2 0.3531 0.3914 0.7459 0.13(2) Uiso calc R 1 . H
H8L3 0.4810 0.3718 0.7426 0.13(3) Uiso calc R 1 . H
C8R 0.4243(7) 0.5337(5) 0.7511(3) 0.119(3) Uani d . 1 . C
H8R1 0.3451 0.5247 0.7602 0.18(4) Uiso calc R 1 . H
H8R2 0.4131 0.5263 0.7161 0.16(4) Uiso calc R 1 . H
H8R3 0.4687 0.5828 0.7684 0.14(3) Uiso calc R 1 . H
C8 0.5111(6) 0.4886(3) 0.8197(3) 0.094(2) Uani d . 1 . C
O8 0.4388(5) 0.5126(3) 0.8442(2) 0.135(2) Uani d . 1 . O
N9 0.5993(5) 0.4630(3) 0.8401(2) 0.1028(18) Uani d . 1 . N
H9 0.6464 0.4458 0.8211 0.13(3) Uiso calc R 1 1 H
C9A 0.627(4) 0.461(2) 0.8946(16) 0.124(14) Uani d P 0.50 1 C
C9R 0.6935(14) 0.3989(7) 0.8892(4) 0.173(5) Uani d . 1 . C
H9R1 0.6851 0.3614 0.8587 0.260 Uiso d PR 0.50 2 H
H9R2 0.6410 0.3554 0.8659 0.260 Uiso d PR 0.50 1 H
H9R3 0.7124 0.3909 0.9209 0.260 Uiso d PR 0.50 1 H
H9R1 0.7687 0.4115 0.8779 0.14(6) Uiso d PR 0.50 1 H
H9R2 0.7752 0.4298 0.8979 0.15(8) Uiso d PR 0.50 2 H
H9R3 0.6798 0.3773 0.9151 0.15(7) Uiso d PR 0.50 2 H
C9L 0.7007(18) 0.5266(12) 0.9289(8) 0.126(6) Uani d P 0.50 1 C
H9L1 0.6562 0.5640 0.9309 0.29(17) Uiso d PR 0.50 1 H
H9L2 0.7196 0.5198 0.9610 0.08(3) Uiso d PR 0.50 1 H
H9L3 0.7760 0.5403 0.9179 0.08(3) Uiso d PR 0.50 1 H
C9 0.5041(18) 0.4303(10) 0.9090(8) 0.102(6) Uani d P 0.50 1 C
O9 0.4815(11) 0.4574(5) 0.9502(3) 0.113(3) Uani d P 0.50 1 O
OM 0.426(2) 0.3736(13) 0.8798(15) 0.143(15) Uani d P 0.50 1 O
C9A 0.598(4) 0.4432(15) 0.8833(13) 0.113(14) Uani d P 0.50 2 C
C9L 0.597(2) 0.5045(13) 0.9269(8) 0.125(7) Uani d P 0.50 2 C
H9L1 0.6760 0.5386 0.9367 0.188 Uiso d PR 0.50 2 H
H9L2 0.5340 0.5283 0.9184 0.23(11) Uiso d PR 0.50 2 H
H9L3 0.5806 0.4860 0.9539 0.18(9) Uiso d PR 0.50 2 H
C9 0.457(4) 0.372(2) 0.8681(12) 0.128(16) Uani d P 0.50 2 C
O9 0.413(2) 0.3480(8) 0.8199(6) 0.252(11) Uani d P 0.50 2 O
OM 0.407(4) 0.372(2) 0.8981(12) 0.198(19) Uani d P 0.50 2 O
CM1 0.3049(17) 0.3245(11) 0.8889(7) 0.221(11) Uani d . 1 . C
CM2 0.3116(16) 0.3134(9) 0.9370(6) 0.195(5) Uani d . 1 . C
HM21 0.2406 0.2771 0.9364 0.20(5) Uiso calc R 1 . H
HM22 0.3135 0.3581 0.9614 0.17(5) Uiso calc R 1 . H
HM23 0.3852 0.2975 0.9453 0.42(15) Uiso calc R 1 . H
CM3 0.218(2) 0.3831(13) 0.8864(8) 0.304(13) Uani d . 1 . C
HM31 0.2510 0.4263 0.9139 0.457 Uiso calc R 1 . H
HM32 0.1354 0.3619 0.8878 0.30(9) Uiso calc R 1 . H
HM33 0.2187 0.3952 0.8559 0.43(17) Uiso calc R 1 . H
CM4 0.254(2) 0.2772(14) 0.8475(8) 0.54(3) Uani d . 1 . C
HM41 0.2938 0.2375 0.8429 0.45(15) Uiso calc R 1 . H
HM42 0.2619 0.2987 0.8212 0.16(3) Uiso calc R 1 . H
HM43 0.1682 0.2597 0.8471 0.17(4) Uiso calc R 1 . H
OS 0.3962(8) 0.5155(6) 0.4637(5) 0.116(4) Uani d P 0.50 -1 O
CS 0.480(3) 0.5265(13) 0.4810(7) 0.162(10) Uani d P 0.50 -1 C
OW2 0.967(6) 0.5477(16) 1.0056(16) 0.56(5) Uani d P 0.50 1 O
OW1 0.6483(12) 0.5406(6) 0.4563(5) 0.096(4) Uani d P 0.50 2 O
OW3 0.949(2) 0.5759(11) 0.9423(16) 0.45(3) Uani d P 0.50 2 O
OW4 1.0381(17) 0.4716(10) 0.9521(10) 0.250(12) Uani d P 0.50 2 O
C01 0.5961(6) 0.2877(4) 0.3023(2) 0.0907(18) Uani d . 1 . C
C02 0.6949(9) 0.2900(5) 0.3356(4) 0.158(4) Uani d . 1 . C
H02 0.7603 0.2726 0.3243 0.28(7) Uiso calc R 1 . H
C03 0.7025(12) 0.3175(6) 0.3865(4) 0.173(5) Uani d . 1 . C
H03 0.7709 0.3165 0.4085 0.31(7) Uiso calc R 1 . H
C04 0.6155(11) 0.3445(6) 0.4034(3) 0.151(4) Uani d . 1 . C
H04 0.6221 0.3639 0.4374 0.15(3) Uiso calc R 1 . H
C05 0.5146(10) 0.3443(8) 0.3715(4) 0.211(7) Uani d . 1 . C
H05 0.4513 0.3632 0.3835 0.51(14) Uiso calc R 1 . H
C06 0.5052(8) 0.3164(6) 0.3213(3) 0.159(4) Uani d . 1 . C
H06 0.4355 0.3170 0.2998 0.14(3) Uiso calc R 1 . H
C07 0.5916(8) 0.2555(6) 0.2490(2) 0.116(3) Uani d . 1 . C
H071 0.6707 0.2726 0.2410 0.19(4) Uiso calc R 1 . H
H072 0.5752 0.2031 0.2411 0.20(5) Uiso calc R 1 . H
O01 0.4967(3) 0.2752(2) 0.22027(12) 0.0767(10) Uani d . 1 . O
C08 0.4857(5) 0.2508(3) 0.1707(2) 0.0664(13) Uani d . 1 . C
O08 0.5473(4) 0.2104(2) 0.15121(14) 0.0845(11) Uani d . 1 . O
N1 0.4025(3) 0.2755(2) 0.14718(14) 0.0594(10) Uani d . 1 . N
H1 0.3675 0.3059 0.1642 0.071(15) Uiso calc R 1 . H
C1A 0.3678(4) 0.2532(3) 0.09358(18) 0.0621(12) Uani d . 1 . C
C1L 0.2827(5) 0.2991(4) 0.0795(2) 0.0824(17) Uani d . 1 . C
H1L1 0.2558 0.2842 0.0441 0.11(2) Uiso calc R 1 . H
H1L2 0.3262 0.3493 0.0907 0.11(2) Uiso calc R 1 . H
H1L3 0.2121 0.2930 0.0947 0.11(2) Uiso calc R 1 . H
C1R 0.3015(6) 0.1726(3) 0.0739(3) 0.0892(18) Uani d . 1 . C
H1R1 0.2789 0.1586 0.0384 0.12(3) Uiso calc R 1 . H
H1R2 0.2285 0.1646 0.0875 0.18(4) Uiso calc R 1 . H
H1R3 0.3555 0.1441 0.0835 0.10(2) Uiso calc R 1 . H
C1 0.4828(4) 0.2675(3) 0.07025(17) 0.0576(12) Uani d . 1 . C
O1 0.4883(3) 0.2256(2) 0.03057(12) 0.0718(10) Uani d . 1 . O
N2 0.5711(3) 0.3260(2) 0.09459(15) 0.0597(10) Uani d . 1 . N
H2 0.5627 0.3523 0.1227 0.09(2) Uiso calc R 1 . H
C2A 0.6832(4) 0.3485(3) 0.07590(19) 0.0632(13) Uani d . 1 . C
C2L 0.7742(5) 0.4067(3) 0.1187(2) 0.0847(18) Uani d . 1 . C
H2L1 0.8486 0.4227 0.1078 0.13(3) Uiso calc R 1 . H
H2L2 0.7932 0.3871 0.1455 0.09(2) Uiso calc R 1 . H
H2L3 0.7381 0.4471 0.1299 0.15(3) Uiso calc R 1 . H
C2R 0.6511(6) 0.3768(4) 0.0331(3) 0.096(2) Uani d . 1 . C
H2R4 0.5948 0.3389 0.0066 0.12(3) Uiso calc R 1 . H
H2R5 0.7249 0.3932 0.0220 0.12(2) Uiso calc R 1 . H
H2R6 0.6132 0.4166 0.0435 0.15(3) Uiso calc R 1 . H
C2 0.7451(4) 0.2850(3) 0.06181(18) 0.0607(12) Uani d . 1 . C
O2 0.8024(3) 0.28065(19) 0.02733(13) 0.0730(9) Uani d . 1 . O
N3 0.7392(3) 0.2385(2) 0.08798(14) 0.0564(9) Uani d . 1 . N
H3 0.6958 0.2432 0.1107 0.14(3) Uiso calc R 1 . H
C3A 0.8034(4) 0.1793(3) 0.08003(17) 0.0578(12) Uani d . 1 . C
C3R 0.9442(4) 0.2100(4) 0.0940(2) 0.089(2) Uani d . 1 . C
H3R1 0.9849 0.1707 0.0887 0.098(19) Uiso calc R 1 . H
H3R2 0.9671 0.2385 0.1282 0.12(2) Uiso calc R 1 . H
H3R3 0.9684 0.2400 0.0737 0.13(3) Uiso calc R 1 . H
C3L 0.7593(6) 0.1313(3) 0.11127(19) 0.0752(15) Uani d . 1 . C
H3L1 0.7980 0.0911 0.1062 0.085(16) Uiso calc R 1 . H
H3L2 0.6712 0.1134 0.1016 0.15(3) Uiso calc R 1 . H
H3L3 0.7808 0.1591 0.1457 0.11(2) Uiso calc R 1 . H
C3 0.7673(4) 0.1323(2) 0.02584(16) 0.0546(11) Uani d . 1 . C
O3 0.8397(3) 0.10061(18) 0.00561(11) 0.0645(9) Uani d . 1 . O
N4 0.6512(3) 0.1246(2) 0.00135(13) 0.0565(10) Uani d . 1 . N
H4 0.6041 0.1484 0.0166 0.10(2) Uiso calc R 1 . H
C4A 0.6014(4) 0.0781(3) -0.04956(17) 0.0621(13) Uani d . 1 . C
C4R 0.5975(6) -0.0013(3) -0.0528(2) 0.0895(19) Uani d . 1 . C
H4R1 0.5659 -0.0312 -0.0864 0.12(2) Uiso calc R 1 . H
H4R2 0.5449 -0.0163 -0.0318 0.073(15) Uiso calc R 1 . H
H4R3 0.6794 -0.0062 -0.0421 0.21(5) Uiso calc R 1 . H
C4L 0.4731(4) 0.0886(4) -0.0642(2) 0.086(2) Uani d . 1 . C
H4L1 0.4357 0.0570 -0.0969 0.14(3) Uiso calc R 1 . H
H4L2 0.4784 0.1381 -0.0637 0.052(14) Uiso calc R 1 . H
H4L3 0.4237 0.0773 -0.0411 0.10(2) Uiso calc R 1 . H
C4 0.6801(4) 0.1006(3) -0.08559(16) 0.0551(11) Uani d . 1 . C
O4 0.6739(3) 0.05646(19) -0.12566(11) 0.0701(9) Uani d . 1 . O
N5 0.7482(3) 0.1675(2) -0.07255(14) 0.0592(10) Uani d . 1 . N
H5 0.7464 0.1970 -0.0445 0.067(15) Uiso calc R 1 . H
C5A 0.8278(5) 0.1940(3) -0.10425(19) 0.0680(13) Uani d . 1 . C
C5L 0.9084(7) 0.2671(3) -0.0740(3) 0.099(2) Uani d . 1 . C
H5L1 0.9619 0.2853 -0.0936 0.13(3) Uiso calc R 1 . H
H5L2 0.9572 0.2625 -0.0452 0.12(3) Uiso calc R 1 . H
H5L3 0.8574 0.3002 -0.0640 0.13(3) Uiso calc R 1 . H
C5R 0.7482(7) 0.1975(4) -0.1508(2) 0.100(2) Uani d . 1 . C
H5R1 0.6982 0.1499 -0.1688 0.076(19) Uiso calc R 1 . H
H5R2 0.8003 0.2147 -0.1712 0.14(3) Uiso calc R 1 . H
H5R3 0.6958 0.2300 -0.1417 0.11(2) Uiso calc R 1 . H
C5 0.9149(4) 0.1430(3) -0.11754(17) 0.0587(12) Uani d . 1 . C
O5 0.9555(3) 0.13818(19) -0.15600(12) 0.0719(9) Uani d . 1 . O
N6 0.9459(3) 0.1079(2) -0.08564(13) 0.0531(9) Uani d . 1 . N
H6 0.9161 0.1147 -0.0591 0.061(14) Uiso calc R 1 . H
C6A 1.0282(4) 0.0583(3) -0.09341(16) 0.0560(11) Uani d . 1 . C
C6L 1.0212(6) 0.0185(4) -0.0548(2) 0.0868(19) Uani d . 1 . C
H6L1 1.0473 0.0529 -0.0223 0.11(2) Uiso calc R 1 . H
H6L2 1.0742 -0.0147 -0.0590 0.077(15) Uiso calc R 1 . H
H6L3 0.9376 -0.0079 -0.0587 0.11(2) Uiso calc R 1 . H
C6R 1.1593(4) 0.0995(4) -0.0886(2) 0.0893(19) Uani d . 1 . C
H6R1 1.2119 0.0661 -0.0933 0.084(17) Uiso calc R 1 . H
H6R2 1.1872 0.1341 -0.0562 0.17(4) Uiso calc R 1 . H
H6R3 1.1621 0.1245 -0.1133 0.078(18) Uiso calc R 1 . H
C6 0.9856(4) 0.0013(3) -0.14386(17) 0.0597(12) Uani d . 1 . C
O6 1.0617(3) -0.02643(19) -0.16538(12) 0.0694(9) Uani d . 1 . O
N7 0.8639(3) -0.0200(2) -0.16405(14) 0.0619(10) Uani d . 1 . N
H7 0.8143 0.0004 -0.1481 0.11(2) Uiso calc R 1 . H
C7A 0.8118(5) -0.0757(3) -0.2114(2) 0.0773(15) Uani d . 1 . C
C7L 0.6765(5) -0.0731(5) -0.2264(3) 0.115(3) Uani d . 1 . C
H7L1 0.6389 -0.1104 -0.2570 0.086(17) Uiso calc R 1 . H
H7L2 0.6735 -0.0265 -0.2305 0.13(3) Uiso calc R 1 . H
H7L3 0.6328 -0.0808 -0.2009 0.13(2) Uiso calc R 1 . H
C7R 0.8228(8) -0.1491(3) -0.2085(3) 0.115(3) Uani d . 1 . C
H7R1 0.7896 -0.1843 -0.2404 0.12(2) Uiso calc R 1 . H
H7R2 0.7777 -0.1618 -0.1846 0.091(19) Uiso calc R 1 . H
H7R3 0.9082 -0.1485 -0.1986 0.11(3) Uiso calc R 1 . H
C7 0.8785(4) -0.0573(3) -0.25241(18) 0.0707(14) Uani d . 1 . C
O7 0.8854(4) -0.1068(2) -0.28759(13) 0.0901(12) Uani d . 1 . O
N8 0.9182(4) 0.0121(3) -0.24862(14) 0.0653(11) Uani d . 1 . N
H8 0.9105 0.0443 -0.2229 0.060(14) Uiso calc R 1 . H
C8A 0.9750(5) 0.0362(4) -0.28639(19) 0.0744(15) Uani d . 1 . C
C8L 1.0211(7) 0.1160(4) -0.2679(3) 0.104(2) Uani d . 1 . C
H8L1 1.0791 0.1290 -0.2371 0.088(19) Uiso calc R 1 . H
H8L2 0.9530 0.1382 -0.2628 0.14(3) Uiso calc R 1 . H
H8L3 1.0611 0.1326 -0.2918 0.087(17) Uiso calc R 1 . H
C8R 0.8834(6) 0.0153(5) -0.3351(2) 0.107(3) Uani d . 1 . C
H8R1 0.8518 -0.0364 -0.3465 0.10(3) Uiso calc R 1 . H
H8R2 0.9240 0.0306 -0.3593 0.086(18) Uiso calc R 1 . H
H8R3 0.8165 0.0386 -0.3303 0.15(3) Uiso calc R 1 . H
C8 1.0899(5) 0.0048(3) -0.29375(18) 0.0714(14) Uani d . 1 . C
O8 1.1170(4) -0.0125(3) -0.33465(12) 0.0977(14) Uani d . 1 . O
N9 1.1616(4) 0.0035(2) -0.25325(14) 0.0693(12) Uani d . 1 . N
H9 1.1387 0.0172 -0.2255 0.11(2) Uiso calc R 1 . H
C9A 1.2779(4) -0.0200(3) -0.25292(18) 0.0675(13) Uani d . 1 . C
C9L 1.2542(6) -0.1002(3) -0.2725(3) 0.0947(19) Uani d . 1 . C
H9L1 1.3313 -0.1142 -0.2729 0.20(4) Uiso calc R 1 . H
H9L2 1.2056 -0.1163 -0.3055 0.11(2) Uiso calc R 1 . H
H9L3 1.2101 -0.1220 -0.2516 0.11(2) Uiso calc R 1 . H
C9R 1.3498(5) 0.0073(4) -0.19983(19) 0.0855(18) Uani d . 1 . C
H9R1 1.4271 -0.0067 -0.1984 0.13(3) Uiso calc R 1 . H
H9R2 1.3028 -0.0133 -0.1792 0.11(2) Uiso calc R 1 . H
H9R3 1.3650 0.0593 -0.1882 0.073(18) Uiso calc R 1 . H
C9 1.3547(4) 0.0152(3) -0.28443(17) 0.0637(13) Uani d . 1 . C
O9 1.4084(3) -0.0189(2) -0.31286(14) 0.0851(11) Uani d . 1 . O
OM 1.3624(3) 0.0848(2) -0.27407(13) 0.0792(10) Uani d . 1 . O
CM1 1.4337(6) 0.1290(4) -0.3003(2) 0.0934(18) Uani d . 1 . C
CM2 1.3781(7) 0.1015(4) -0.3548(2) 0.100(2) Uani d . 1 . C
HM21 1.3876 0.0531 -0.3681 0.10(2) Uiso calc R 1 . H
HM22 1.4192 0.1326 -0.3715 0.10(2) Uiso calc R 1 . H
HM23 1.2918 0.1013 -0.3597 0.18(4) Uiso calc R 1 . H
CM3 1.4102(14) 0.2031(4) -0.2798(4) 0.172(5) Uani d . 1 . C
HM31 1.4522 0.2362 -0.2950 0.22(5) Uiso calc R 1 . H
HM32 1.4403 0.2202 -0.2446 0.092(19) Uiso calc R 1 . H
HM33 1.3231 0.2001 -0.2869 0.42(13) Uiso calc R 1 . H
CM4 1.5717(6) 0.1246(6) -0.2902(3) 0.131(3) Uani d . 1 . C
HM41 1.6184 0.1534 -0.3069 0.24(5) Uiso calc R 1 . H
HM42 1.5767 0.0750 -0.3024 0.8(3) Uiso calc R 1 . H
HM43 1.6047 0.1427 -0.2552 0.16(3) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C02 C01 C06 117.9(7) ?
C02 C01 C07 121.2(6) ?
C06 C01 C07 120.9(6) ?
C01 C02 C03 121.6(7) ?
C04 C03 C02 119.8(8) ?
C05 C04 C03 120.9(9) ?
C04 C05 C06 120.4(7) ?
C05 C06 C01 119.3(7) ?
O01 C07 C01 109.9(5) ?
C08 O01 C07 116.3(5) ?
O08 C08 N1 126.3(5) ?
O08 C08 O01 123.9(5) ?
N1 C08 O01 109.9(5) ?
C08 N1 C1A 122.3(4) ?
N1 C1A C1R 111.2(4) yes
N1 C1A C1L 106.9(4) yes
C1R C1A C1L 110.7(5) ?
N1 C1A C1 110.0(4) ?
C1R C1A C1 110.2(4) yes
C1L C1A C1 107.8(4) yes
O1 C1 N2 122.4(5) ?
O1 C1 C1A 118.9(5) ?
N2 C1 C1A 118.7(4) ?
C1 N2 C2A 123.3(4) ?
N2 C2A C2 110.4(4) ?
N2 C2A C2L 108.3(4) yes
C2 C2A C2L 108.0(4) yes
N2 C2A C2R 108.8(4) yes
C2 C2A C2R 110.2(4) yes
C2L C2A C2R 111.0(5) ?
O2 C2 N3 121.0(4) ?
O2 C2 C2A 122.2(5) ?
N3 C2 C2A 116.4(4) ?
C2 N3 C3A 123.0(4) ?
N3 C3A C3L 107.6(5) yes
N3 C3A C3 111.8(5) ?
C3L C3A C3 107.8(6) yes
N3 C3A C3R 109.5(6) yes
C3L C3A C3R 109.2(7) ?
C3 C3A C3R 110.9(5) yes
O3 C3 N4 121.8(6) ?
O3 C3 C3A 119.7(6) ?
N4 C3 C3A 118.4(5) ?
C3 N4 C4A 123.6(5) ?
N4 C4A C4L 107.8(5) yes
N4 C4A C4R 111.7(7) yes
C4L C4A C4R 111.0(8) ?
N4 C4A C4 109.8(5) ?
C4L C4A C4 106.0(6) yes
C4R C4A C4 110.3(5) yes
O4 C4 N5 125.4(5) ?
O4 C4 C4A 117.9(5) ?
N5 C4 C4A 116.7(5) ?
C4 N5 C5A 122.5(4) ?
N5 C5A C5L 107.3(4) yes
N5 C5A C5R 111.2(6) yes
C5L C5A C5R 110.4(7) ?
N5 C5A C5 110.8(4) ?
C5L C5A C5 107.9(6) yes
C5R C5A C5 109.2(5) yes
O5 C5 N6 121.3(5) ?
O5 C5 C5A 120.3(5) ?
N6 C5 C5A 118.3(4) ?
C5 N6 C6A 123.3(4) ?
N6 C6A C6R 111.8(5) yes
N6 C6A C6L 107.5(4) yes
C6R C6A C6L 112.1(6) ?
N6 C6A C6 110.5(4) ?
C6R C6A C6 109.5(4) yes
C6L C6A C6 105.3(5) yes
O6 C6 N7 122.4(5) ?
O6 C6 C6A 120.6(5) ?
N7 C6 C6A 116.9(4) ?
C6 N7 C7A 123.4(4) ?
N7 C7A C7R 111.2(5) yes
N7 C7A C7L 107.6(4) yes
C7R C7A C7L 110.9(6) ?
N7 C7A C7 110.2(4) ?
C7R C7A C7 110.1(5) yes
C7L C7A C7 106.8(5) yes
O7 C7 N8 124.1(5) ?
O7 C7 C7A 118.1(5) ?
N8 C7 C7A 117.6(4) ?
C7 N8 C8A 122.9(4) ?
N8 C8A C8R 110.9(6) yes
N8 C8A C8 109.9(5) ?
C8R C8A C8 111.7(5) yes
N8 C8A C8L 106.3(5) yes
C8R C8A C8L 110.4(7) ?
C8 C8A C8L 107.4(7) yes
O8 C8 N9 120.1(7) ?
O8 C8 C8A 121.3(7) ?
N9 C8 C8A 118.5(5) ?
C8 N9 C9Ab 123.8(15) ?
C8 N9 C9Aa 127.3(17) ?
C9La C9Aa C9R 112(3) ?
C9La C9Aa C9a 115(3) yes
C9R C9Aa C9a 104(3) yes
C9La C9Aa N9 114(3) yes
C9R C9Aa N9 101(3) yes
C9a C9Aa N9 109(3) ?
O9a C9a OMa 118(2) ?
O9a C9a C9Aa 121(3) ?
OMa C9a C9Aa 121(3) ?
C9a OMa CM1 131(3) ?
N9 C9Ab C9Lb 113.0(19) yes
N9 C9Ab C9R 110.1(16) yes
C9Lb C9Ab C9R 117(3) ?
N9 C9Ab C9b 104(3) ?
C9Lb C9Ab C9b 111(2) yes
C9R C9Ab C9b 99.9(18) yes
OMb C9b O9b 129(5) ?
OMb C9b C9Ab 115(4) ?
O9b C9b C9Ab 111(3) ?
C9b OMb CM1 118(5) ?
CM4 CM1 OMb 126(2) ?
CM4 CM1 CM2 126(2) ?
OMb CM1 CM2 98.5(19) ?
CM4 CM1 OMa 106.6(17) ?
CM2 CM1 OMa 116.8(19) ?
CM4 CM1 CM3 98(2) ?
OMb CM1 CM3 94(2) ?
CM2 CM1 CM3 107.6(16) ?
OMa CM1 CM3 95.2(18) ?
C02 C01 C06 115.9(8) ?
C02 C01 C07 119.6(7) ?
C06 C01 C07 124.5(6) ?
C01 C02 C03 122.1(10) ?
C04 C03 C02 120.7(10) ?
C03 C04 C05 119.6(9) ?
C04 C05 C06 120.3(10) ?
C01 C06 C05 121.4(8) ?
O01 C07 C01 110.0(6) ?
C08 O01 C07 115.7(4) ?
O08 C08 N1 125.7(5) ?
O08 C08 O01 122.4(5) ?
N1 C08 O01 111.8(4) ?
C08 N1 C1A 122.3(4) ?
N1 C1A C1L 107.8(4) yes
N1 C1A C1R 110.4(5) yes
C1L C1A C1R 110.1(5) ?
N1 C1A C1 110.8(4) ?
C1L C1A C1 107.7(4) yes
C1R C1A C1 110.0(4) yes
O1 C1 N2 123.0(4) ?
O1 C1 C1A 120.0(4) ?
N2 C1 C1A 117.0(4) ?
C1 N2 C2A 123.2(4) ?
N2 C2A C2R 109.8(4) yes
N2 C2A C2L 107.2(4) yes
C2R C2A C2L 111.3(5) ?
N2 C2A C2 110.1(4) ?
C2R C2A C2 112.0(4) yes
C2L C2A C2 106.2(4) yes
O2 C2 N3 122.6(4) ?
O2 C2 C2A 118.7(5) ?
N3 C2 C2A 118.6(4) ?
C2 N3 C3A 122.9(4) ?
N3 C3A C3L 107.4(4) yes
N3 C3A C3 110.4(4) ?
C3L C3A C3 107.2(4) yes
N3 C3A C3R 110.4(4) yes
C3L C3A C3R 111.9(5) ?
C3 C3A C3R 109.5(4) yes
O3 C3 N4 121.1(4) ?
O3 C3 C3A 121.3(4) ?
N4 C3 C3A 117.5(4) ?
C3 N4 C4A 123.7(4) ?
N4 C4A C4L 107.1(4) yes
N4 C4A C4R 110.2(4) yes
C4L C4A C4R 111.1(5) ?
N4 C4A C4 111.2(4) ?
C4L C4A C4 108.0(4) yes
C4R C4A C4 109.2(4) yes
O4 C4 N5 122.6(5) ?
O4 C4 C4A 118.9(5) ?
N5 C4 C4A 118.5(4) ?
C4 N5 C5A 122.6(4) ?
N5 C5A C5L 107.7(4) yes
N5 C5A C5R 109.8(5) yes
C5L C5A C5R 112.2(5) ?
N5 C5A C5 109.3(4) ?
C5L C5A C5 106.8(5) yes
C5R C5A C5 110.9(4) yes
O5 C5 N6 123.0(4) ?
O5 C5 C5A 119.4(4) ?
N6 C5 C5A 117.6(4) ?
C5 N6 C6A 123.3(4) ?
N6 C6A C6R 110.8(4) yes
N6 C6A C6L 107.4(3) yes
C6R C6A C6L 110.5(5) ?
N6 C6A C6 111.4(4) ?
C6R C6A C6 109.6(4) yes
C6L C6A C6 107.0(4) yes
O6 C6 N7 120.9(4) ?
O6 C6 C6A 120.4(4) ?
N7 C6 C6A 118.7(4) ?
C6 N7 C7A 123.6(4) ?
N7 C7A C7R 111.5(5) yes
N7 C7A C7L 107.6(4) yes
C7R C7A C7L 111.8(6) ?
N7 C7A C7 110.0(4) ?
C7R C7A C7 109.4(5) yes
C7L C7A C7 106.4(5) yes
O7 C7 N8 123.3(5) ?
O7 C7 C7A 119.1(6) ?
N8 C7 C7A 117.5(4) ?
C7 N8 C8A 122.6(4) ?
N8 C8A C8L 108.4(4) yes
N8 C8A C8R 111.5(5) yes
C8L C8A C8R 109.7(6) ?
N8 C8A C8 110.1(4) ?
C8L C8A C8 106.2(5) yes
C8R C8A C8 110.8(4) yes
O8 C8 N9 122.1(4) ?
O8 C8 C8A 121.0(4) ?
N9 C8 C8A 116.6(4) ?
C8 N9 C9A 124.0(4) ?
N9 C9A C9L 110.9(5) yes
N9 C9A C9R 107.5(4) yes
C9L C9A C9R 111.1(5) ?
N9 C9A C9 109.7(4) ?
C9L C9A C9 109.7(5) yes
C9R C9A C9 107.9(4) yes
O9 C9 OM 125.5(5) ?
O9 C9 C9A 121.8(5) ?
OM C9 C9A 112.5(4) ?
C9 OM CM1 120.8(4) ?
OM CM1 CM2 109.3(5) ?
OM CM1 CM3 102.8(6) ?
CM2 CM1 CM3 108.3(7) ?
OM CM1 CM4 109.1(6) ?
CM2 CM1 CM4 111.4(6) ?
CM3 CM1 CM4 115.5(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C01 C02 1.343(8) ?
C01 C06 1.403(8) ?
C01 C07 1.475(8) ?
C02 C03 1.382(9) ?
C03 C04 1.353(9) ?
C04 C05 1.322(10) ?
C05 C06 1.402(10) ?
C07 O01 1.459(7) ?
O01 C08 1.354(6) ?
C08 O08 1.207(6) ?
C08 N1 1.337(7) ?
N1 C1A 1.460(6) yes
C1A C1R 1.506(7) yes
C1A C1L 1.519(7) yes
C1A C1 1.552(7) yes
C1 O1 1.228(5) ?
C1 N2 1.323(6) ?
N2 C2A 1.460(6) yes
C2A C2 1.504(7) yes
C2A C2L 1.523(7) yes
C2A C2R 1.558(7) yes
C2 O2 1.232(5) ?
C2 N3 1.348(6) ?
N3 C3A 1.464(6) yes
C3A C3L 1.521(8) yes
C3A C3 1.532(8) yes
C3A C3R 1.558(10) yes
C3 O3 1.225(6) ?
C3 N4 1.330(7) ?
N4 C4A 1.456(7) yes
C4A C4L 1.518(10) yes
C4A C4R 1.522(9) yes
C4A C4 1.559(8) yes
C4 O4 1.228(6) ?
C4 N5 1.300(6) ?
N5 C5A 1.484(6) yes
C5A C5L 1.486(9) yes
C5A C5R 1.508(8) yes
C5A C5 1.522(7) yes
C5 O5 1.241(5) ?
C5 N6 1.349(6) ?
N6 C6A 1.449(6) yes
C6A C6R 1.512(8) yes
C6A C6L 1.541(8) yes
C6A C6 1.552(7) yes
C6 O6 1.231(5) ?
C6 N7 1.320(6) ?
N7 C7A 1.459(6) yes
C7A C7R 1.522(8) yes
C7A C7L 1.524(8) yes
C7A C7 1.554(7) yes
C7 O7 1.216(5) ?
C7 N8 1.311(6) ?
N8 C8A 1.487(7) yes
C8A C8R 1.506(9) yes
C8A C8 1.521(9) yes
C8A C8L 1.529(9) yes
C8 O8 1.226(6) ?
C8 N9 1.326(8) ?
N9 C9Aa 1.56(4) yes
C9Aa C9La 1.42(5) yes
C9Aa C9R 1.53(4) yes
C9Aa C9a 1.55(4) yes
C9a O9a 1.24(2) ?
C9a OMa 1.28(3) ?
OMa CM1 1.61(3) ?
N9 C9Ab 1.39(3) yes
C9Ab C9Lb 1.49(4) yes
C9R C9Ab 1.52(3) yes
C9Ab C9b 1.82(6) yes
C9b OMb 1.08(5) ?
C9b O9b 1.32(4) ?
OMb CM1 1.29(5) ?
CM1 CM4 1.27(2) ?
CM1 CM2 1.441(18) ?
CM1 CM3 1.65(2) ?
OS CS 0.96(3) ?
C01 C02 1.343(9) ?
C01 C06 1.369(9) ?
C01 C07 1.474(9) ?
C02 C03 1.394(12) ?
C03 C04 1.290(12) ?
C04 C05 1.352(12) ?
C05 C06 1.372(11) ?
C07 O01 1.428(7) ?
O01 C08 1.348(6) ?
C08 O08 1.226(5) ?
C08 N1 1.316(6) ?
N1 C1A 1.449(6) yes
C1A C1L 1.520(7) yes
C1A C1R 1.531(7) yes
C1A C1 1.549(6) yes
C1 O1 1.229(5) ?
C1 N2 1.321(6) ?
N2 C2A 1.474(6) yes
C2A C2R 1.498(8) yes
C2A C2L 1.523(7) yes
C2A C2 1.532(6) yes
C2 O2 1.243(5) ?
C2 N3 1.323(6) ?
N3 C3A 1.467(5) yes
C3A C3L 1.524(7) yes
C3A C3 1.529(6) yes
C3A C3R 1.539(6) yes
C3 O3 1.233(5) ?
C3 N4 1.353(6) ?
N4 C4A 1.462(6) yes
C4A C4L 1.514(6) yes
C4A C4R 1.532(8) yes
C4A C4 1.543(7) yes
C4 O4 1.223(5) ?
C4 N5 1.318(6) ?
N5 C5A 1.481(6) yes
C5A C5L 1.504(8) yes
C5A C5R 1.519(8) yes
C5A C5 1.545(6) yes
C5 O5 1.235(5) ?
C5 N6 1.326(5) ?
N6 C6A 1.464(5) yes
C6A C6R 1.511(7) yes
C6A C6L 1.513(7) yes
C6A C6 1.520(6) yes
C6 O6 1.247(5) ?
C6 N7 1.348(6) ?
N7 C7A 1.458(6) yes
C7A C7R 1.494(9) yes
C7A C7L 1.536(8) yes
C7A C7 1.559(8) yes
C7 O7 1.223(6) ?
C7 N8 1.322(7) ?
N8 C8A 1.464(6) yes
C8A C8L 1.478(8) yes
C8A C8R 1.518(7) yes
C8A C8 1.551(7) yes
C8 O8 1.225(5) ?
C8 N9 1.324(6) ?
N9 C9A 1.468(6) yes
C9A C9L 1.484(8) yes
C9A C9R 1.517(7) yes
C9A C9 1.534(7) yes
C9 O9 1.215(6) ?
C9 OM 1.304(6) ?
OM CM1 1.486(7) ?
CM1 CM2 1.503(9) ?
CM1 CM3 1.507(10) ?
CM1 CM4 1.562(10) ?
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_publ_flag
C06 C01 C02 C03 3.4(9) ?
C07 C01 C02 C03 -177.2(6) ?
C01 C02 C03 C04 -1.7(11) ?
C02 C03 C04 C05 -0.3(12) ?
C03 C04 C05 C06 0.3(12) ?
C04 C05 C06 C01 1.5(11) ?
C02 C01 C06 C05 -3.3(9) ?
C07 C01 C06 C05 177.4(6) ?
C02 C01 C07 O01 83.0(7) ?
C06 C01 C07 O01 -97.7(7) ?
C01 C07 O01 C08 90.0(7) ?
C07 O01 C08 O08 3.7(8) ?
C07 O01 C08 N1 -175.1(5) ?
O08 C08 N1 C1A 8.1(9) ?
O01 C08 N1 C1A -173.2(4) ?
C08 N1 C1A C1R 59.5(6) ?
C08 N1 C1A C1L -179.6(5) ?
C08 N1 C1A C1 -62.8(6) yes
N1 C1A C1 O1 151.7(4) ?
C1R C1A C1 O1 28.7(6) ?
C1L C1A C1 O1 -92.2(5) ?
N1 C1A C1 N2 -29.7(6) yes
C1R C1A C1 N2 -152.7(5) ?
C1L C1A C1 N2 86.5(5) ?
O1 C1 N2 C2A 1.1(7) ?
C1A C1 N2 C2A -177.5(4) yes
C1 N2 C2A C2 -48.2(6) yes
C1 N2 C2A C2L -166.3(4) ?
C1 N2 C2A C2R 72.9(6) ?
N2 C2A C2 O2 146.4(5) ?
C2L C2A C2 O2 -95.4(6) ?
C2R C2A C2 O2 26.1(7) ?
N2 C2A C2 N3 -41.0(6) yes
C2L C2A C2 N3 77.3(6) ?
C2R C2A C2 N3 -161.2(5) ?
O2 C2 N3 C3A 0.9(8) ?
C2A C2 N3 C3A -171.9(5) yes
C2 N3 C3A C3L -175.9(7) ?
C2 N3 C3A C3 -57.7(8) yes
C2 N3 C3A C3R 65.6(7) ?
N3 C3A C3 O3 156.1(5) ?
C3L C3A C3 O3 -85.9(7) ?
C3R C3A C3 O3 33.6(8) ?
N3 C3A C3 N4 -24.4(7) yes
C3L C3A C3 N4 93.6(7) ?
C3R C3A C3 N4 -146.9(6) ?
O3 C3 N4 C4A -1.6(8) ?
C3A C3 N4 C4A 179.0(5) yes
C3 N4 C4A C4L -168.6(6) ?
C3 N4 C4A C4R 69.2(8) ?
C3 N4 C4A C4 -53.5(7) yes
N4 C4A C4 O4 152.8(5) ?
C4L C4A C4 O4 -91.0(7) ?
C4R C4A C4 O4 29.3(9) ?
N4 C4A C4 N5 -29.0(7) yes
C4L C4A C4 N5 87.2(7) ?
C4R C4A C4 N5 -152.5(7) ?
O4 C4 N5 C5A -0.6(8) ?
C4A C4 N5 C5A -178.7(5) yes
C4 N5 C5A C5L -170.9(6) ?
C4 N5 C5A C5R 68.3(7) ?
C4 N5 C5A C5 -53.4(7) yes
N5 C5A C5 O5 153.6(5) ?
C5L C5A C5 O5 -89.2(6) ?
C5R C5A C5 O5 30.9(8) ?
N5 C5A C5 N6 -28.7(7) yes
C5L C5A C5 N6 88.5(6) ?
C5R C5A C5 N6 -151.4(6) ?
O5 C5 N6 C6A -2.0(8) ?
C5A C5 N6 C6A -179.6(5) yes
C5 N6 C6A C6R 70.1(7) ?
C5 N6 C6A C6L -166.5(5) ?
C5 N6 C6A C6 -52.1(7) yes
N6 C6A C6 O6 149.7(5) ?
C6R C6A C6 O6 26.2(8) ?
C6L C6A C6 O6 -94.5(6) ?
N6 C6A C6 N7 -31.8(7) yes
C6R C6A C6 N7 -155.3(6) ?
C6L C6A C6 N7 84.0(6) ?
O6 C6 N7 C7A 3.9(8) ?
C6A C6 N7 C7A -174.6(5) yes
C6 N7 C7A C7R 65.9(7) ?
C6 N7 C7A C7L -172.5(5) ?
C6 N7 C7A C7 -56.5(6) yes
N7 C7A C7 O7 151.0(5) ?
C7R C7A C7 O7 28.0(7) ?
C7L C7A C7 O7 -92.4(6) ?
N7 C7A C7 N8 -32.8(6) yes
C7R C7A C7 N8 -155.8(6) ?
C7L C7A C7 N8 83.7(6) ?
O7 C7 N8 C8A -0.8(9) ?
C7A C7 N8 C8A -176.7(5) yes
C7 N8 C8A C8R 64.5(8) ?
C7 N8 C8A C8 -59.6(7) yes
C7 N8 C8A C8L -175.5(6) ?
N8 C8A C8 O8 146.8(6) ?
C8R C8A C8 O8 23.2(9) ?
C8L C8A C8 O8 -98.0(7) ?
N8 C8A C8 N9 -37.7(8) yes
C8R C8A C8 N9 -161.3(6) ?
C8L C8A C8 N9 77.6(7) ?
O8 C8 N9 C9Ab 18(2) ?
O8 C8 N9 C9Aa -2(2) ?
C8A C8 N9 C9Aa -177(2) yes
C8 N9 C9Aa C9La -83(3) ?
C9Ab N9 C9Aa C9La -166(12) ?
C8 N9 C9Aa C9R 156.2(13) ?
C9Ab N9 C9Aa C9R 73(9) ?
C8 N9 C9Aa C9a 47(4) yes
N9 C9Aa C9a OMa 46(4) yes
C9Aa C9a OMa CM1 169(3) yes
C9Ab N9 C9Aa C9a -37(8) ?
C8A C8 N9 C9Ab -157.6(17) yes
C8 N9 C9Ab C9b 59.6(19) yes
C9La C9Aa C9R C9Ab -179(10) ?
C9a C9Aa C9R C9Ab 56(7) ?
N9 C9Aa C9R C9Ab -57(7) ?
C9La C9Aa C9a O9a -9(4) ?
C9R C9Aa C9a O9a 114(3) ?
N9 C9Aa C9a O9a -138(2) ?
C9La C9Aa C9a OMa 176(3) ?
C9R C9Aa C9a OMa -61(3) ?
O9a C9a OMa CM1 -7(4) ?
C8 N9 C9Ab C9Lb -61(3) ?
C9Aa N9 C9Ab C9Lb 47(8) ?
C8 N9 C9Ab C9R 165.7(14) ?
C9Aa N9 C9Ab C9R -86(10) ?
C9Aa N9 C9Ab C9b 168(10) ?
C9Aa C9R C9Ab N9 102(9) ?
C9Aa C9R C9Ab C9Lb -29(7) ?
C9Aa C9R C9Ab C9b -149(9) ?
N9 C9Ab C9b OMb -143(3) yes
C9Lb C9Ab C9b OMb -21(4) ?
C9R C9Ab C9b OMb 103(3) ?
N9 C9Ab C9b O9b 15(3) ?
C9Lb C9Ab C9b O9b 136(3) ?
C9R C9Ab C9b O9b -99(3) ?
O9b C9b OMb CM1 25(7) ?
C9Ab C9b OMb CM1 178(3) yes
C9b OMb CM1 CM4 -1(6) ?
C9b OMb CM1 CM2 147(3) ?
C9b OMb CM1 OMa -11(5) ?
C9b OMb CM1 CM3 -104(4) ?
C9a OMa CM1 CM4 176(3) ?
C9a OMa CM1 OMb -13(4) ?
C9a OMa CM1 CM2 -37(4) ?
C9a OMa CM1 CM3 76(3) ?
C06 C01 C02 C03 2.2(15) ?
C07 C01 C02 C03 -177.8(10) ?
C01 C02 C03 C04 -2(2) ?
C02 C03 C04 C05 2(2) ?
C03 C04 C05 C06 -1(2) ?
C02 C01 C06 C05 -1.2(16) ?
C07 C01 C06 C05 178.8(11) ?
C04 C05 C06 C01 0(2) ?
C02 C01 C07 O01 -165.1(8) ?
C06 C01 C07 O01 14.9(13) ?
C01 C07 O01 C08 178.0(6) ?
C07 O01 C08 O08 4.7(9) ?
C07 O01 C08 N1 -175.5(6) ?
O08 C08 N1 C1A 4.1(8) ?
O01 C08 N1 C1A -175.7(4) ?
C08 N1 C1A C1L -173.0(5) ?
C08 N1 C1A C1R 66.7(6) ?
C08 N1 C1A C1 -55.4(6) yes
N1 C1A C1 O1 145.4(4) ?
C1L C1A C1 O1 -97.0(5) ?
C1R C1A C1 O1 23.1(7) ?
N1 C1A C1 N2 -35.4(6) yes
C1L C1A C1 N2 82.3(5) ?
C1R C1A C1 N2 -157.7(5) ?
O1 C1 N2 C2A 2.1(7) ?
C1A C1 N2 C2A -177.1(4) yes
C1 N2 C2A C2R 71.9(6) ?
C1 N2 C2A C2L -167.1(5) ?
C1 N2 C2A C2 -51.9(6) yes
N2 C2A C2 O2 148.6(4) ?
C2R C2A C2 O2 26.1(7) ?
C2L C2A C2 O2 -95.6(6) ?
N2 C2A C2 N3 -33.7(6) yes
C2R C2A C2 N3 -156.2(5) ?
C2L C2A C2 N3 82.1(6) ?
O2 C2 N3 C3A 2.4(7) ?
C2A C2 N3 C3A -175.2(4) yes
C2 N3 C3A C3L -171.6(4) ?
C2 N3 C3A C3 -55.0(6) yes
C2 N3 C3A C3R 66.1(6) ?
N3 C3A C3 O3 149.7(4) ?
C3L C3A C3 O3 -93.6(5) ?
C3R C3A C3 O3 28.0(7) ?
N3 C3A C3 N4 -32.6(6) yes
C3L C3A C3 N4 84.2(5) ?
C3R C3A C3 N4 -154.3(5) ?
O3 C3 N4 C4A 1.3(7) ?
C3A C3 N4 C4A -176.4(4) yes
C3 N4 C4A C4L -176.3(5) ?
C3 N4 C4A C4R 62.8(6) ?
C3 N4 C4A C4 -58.4(6) yes
N4 C4A C4 O4 159.1(4) ?
C4L C4A C4 O4 -83.6(5) ?
C4R C4A C4 O4 37.3(6) ?
N4 C4A C4 N5 -23.1(6) yes
C4L C4A C4 N5 94.2(5) ?
C4R C4A C4 N5 -144.9(4) ?
O4 C4 N5 C5A -3.0(7) ?
C4A C4 N5 C5A 179.3(4) yes
C4 N5 C5A C5L -169.8(5) ?
C4 N5 C5A C5R 67.8(6) ?
C4 N5 C5A C5 -54.1(6) yes
N5 C5A C5 O5 154.0(5) ?
C5L C5A C5 O5 -89.7(6) ?
C5R C5A C5 O5 32.9(7) ?
N5 C5A C5 N6 -28.2(6) yes
C5L C5A C5 N6 88.1(6) ?
C5R C5A C5 N6 -149.4(5) ?
O5 C5 N6 C6A -1.9(7) ?
C5A C5 N6 C6A -179.6(4) yes
C5 N6 C6A C6R 70.0(6) ?
C5 N6 C6A C6L -169.2(5) ?
C5 N6 C6A C6 -52.4(6) yes
N6 C6A C6 O6 151.9(4) ?
C6R C6A C6 O6 28.9(6) ?
C6L C6A C6 O6 -91.0(5) ?
N6 C6A C6 N7 -29.9(6) yes
C6R C6A C6 N7 -152.9(5) ?
C6L C6A C6 N7 87.2(5) ?
O6 C6 N7 C7A 0.1(7) ?
C6A C6 N7 C7A -178.1(5) yes
C6 N7 C7A C7R 68.5(7) ?
C6 N7 C7A C7L -168.6(6) ?
C6 N7 C7A C7 -53.1(7) yes
N7 C7A C7 O7 151.3(5) ?
C7R C7A C7 O7 28.5(7) ?
C7L C7A C7 O7 -92.5(6) ?
N7 C7A C7 N8 -32.8(6) yes
C7R C7A C7 N8 -155.6(5) ?
C7L C7A C7 N8 83.4(6) ?
O7 C7 N8 C8A -0.2(7) ?
C7A C7 N8 C8A -175.9(4) yes
C7 N8 C8A C8L -173.7(5) ?
C7 N8 C8A C8R 65.5(7) ?
C7 N8 C8A C8 -57.9(6) yes
N8 C8A C8 O8 145.4(6) ?
C8L C8A C8 O8 -97.5(7) ?
C8R C8A C8 O8 21.5(9) ?
N8 C8A C8 N9 -40.0(7) yes
C8L C8A C8 N9 77.1(6) ?
C8R C8A C8 N9 -163.9(6) ?
O8 C8 N9 C9A -1.4(9) ?
C8A C8 N9 C9A -176.0(5) yes
C8 N9 C9A C9L -75.3(7) ?
C8 N9 C9A C9R 163.2(5) ?
C8 N9 C9A C9 46.1(7) yes
N9 C9A C9 O9 -137.1(5) ?
C9L C9A C9 O9 -15.0(7) ?
C9R C9A C9 O9 106.1(6) ?
N9 C9A C9 OM 47.9(6) yes
C9L C9A C9 OM 170.0(5) ?
C9R C9A C9 OM -68.9(6) ?
O9 C9 OM CM1 4.7(8) ?
C9A C9 OM CM1 179.5(5) yes
C9 OM CM1 CM2 61.2(7) ?
C9 OM CM1 CM3 176.1(7) ?
C9 OM CM1 CM4 -60.8(7) ?
