#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200455.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_2200455
loop_
_publ_author_name
'Jeyabharathi, A.'
'Ponnuswamy, M. N.'
'Amal Raj, A.'
'Raghunathan, R.'
'Razak, Ibrahim Abdul'
'Usman, Anwar'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
_publ_section_title
3-Benzylidene-1'-methyl-4'-phenylcyclohexanespiro-3'-pyrrolidine-2'-spiro-3''-indoline-2,2''-dione
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o901
_journal_page_last               o903
_journal_paper_doi               10.1107/S1600536801013964
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C30 H28 N2 O2'
_chemical_formula_moiety         'C30 H28 N2 O2'
_chemical_formula_sum            'C30 H28 N2 O2'
_chemical_formula_weight         448.54
_chemical_name_systematic
;
4-Benzylidene-1'-methyl-4'-phenylcyclohexanespiro-3'-pyrrolidine-2'-spiro-
3''-indoline-2,2''-dione
;
_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-97
_cell_angle_alpha                110.0660(10)
_cell_angle_beta                 93.2000(10)
_cell_angle_gamma                110.5340(10)
_cell_formula_units_Z            4
_cell_length_a                   12.36240(10)
_cell_length_b                   13.0640(2)
_cell_length_c                   17.1439(3)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      1.29
_cell_volume                     2386.13(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_av_sigmaI/netI    .1193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .078
_exptl_absorpt_correction_T_max  .9876
_exptl_absorpt_correction_T_min  .9724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         .23
_refine_diff_density_min         -.26
_refine_ls_extinction_coef       .0250(10)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   .88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .88
_refine_ls_R_factor_all          .104
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0379P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .141
_reflns_number_gt                4402
_reflns_number_total             8228
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6054.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2386.13(6)
_cod_database_code               2200455
_cod_database_fobs_code          2200455
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A .02652(14) .41605(15) .06499(11) .0461(5) Uani d . 1 . . O
O2A .32236(16) .21054(17) .08694(12) .0547(5) Uani d . 1 . . O
N1A .08413(17) .23158(18) .10979(13) .0398(5) Uani d . 1 . . N
N2A .37296(18) .35678(19) .21900(14) .0442(6) Uani d . 1 . . N
H2AA .4382 .3536 .2357 .053 Uiso calc R 1 . . H
C1A .3044(2) .2888(2) .14034(17) .0401(6) Uani d . 1 . . C
C2A .3252(2) .4322(2) .26958(16) .0378(6) Uani d . 1 . . C
C3A .3661(2) .5065(2) .35383(17) .0484(7) Uani d . 1 . . C
H3AA .4355 .5145 .3839 .058 Uiso calc R 1 . . H
C4A .3006(2) .5689(3) .39223(18) .0545(8) Uani d . 1 . . C
H4AA .3260 .6193 .4492 .065 Uiso calc R 1 . . H
C5A .1982(2) .5576(2) .34740(17) .0520(7) Uani d . 1 . . C
H5AA .1559 .6010 .3743 .062 Uiso calc R 1 . . H
C6A .1574(2) .4822(2) .26270(16) .0432(7) Uani d . 1 . . C
H6AA .0869 .4733 .2334 .052 Uiso calc R 1 . . H
C7A .2226(2) .4204(2) .22224(15) .0354(6) Uani d . 1 . . C
C8A .1997(2) .3288(2) .13273(15) .0358(6) Uani d . 1 . . C
C9A .1964(2) .3686(2) .05471(15) .0342(6) Uani d . 1 . . C
C10A .1344(2) .4552(2) .07441(15) .0364(6) Uani d . 1 . . C
C11A .2018(2) .5859(2) .10707(16) .0382(6) Uani d . 1 . . C
C12A .1464(2) .6528(2) .14777(17) .0461(7) Uani d . 1 . . C
H12A .0716 .6123 .1550 .055 Uiso calc R 1 . . H
C13A .1891(2) .7826(2) .18259(18) .0439(7) Uani d . 1 . . C
C14A .1755(3) .8422(3) .2631(2) .0660(9) Uani d . 1 . . C
H14A .1423 .8003 .2959 .079 Uiso calc R 1 . . H
C15A .2114(3) .9641(3) .2946(2) .0829(11) Uani d . 1 . . C
H15A .2049 1.0038 .3496 .100 Uiso calc R 1 . . H
C16A .2562(3) 1.0274(3) .2465(3) .0780(11) Uani d . 1 . . C
H16A .2791 1.1092 .2682 .094 Uiso calc R 1 . . H
C17A .2668(3) .9693(3) .1668(2) .0691(9) Uani d . 1 . . C
H17A .2966 1.0115 .1334 .083 Uiso calc R 1 . . H
C18A .2339(2) .8490(3) .1353(2) .0572(8) Uani d . 1 . . C
H18A .2420 .8108 .0805 .069 Uiso calc R 1 . . H
C19A .3276(2) .6338(2) .09533(18) .0468(7) Uani d . 1 . . C
H19A .3703 .7121 .1393 .056 Uiso calc R 1 . . H
H19B .3277 .6413 .0410 .056 Uiso calc R 1 . . H
C20A .3896(2) .5531(2) .09918(17) .0460(7) Uani d . 1 . . C
H20A .4674 .5821 .0865 .055 Uiso calc R 1 . . H
H20B .3989 .5535 .1559 .055 Uiso calc R 1 . . H
C21A .3182(2) .4273(2) .03562(16) .0415(6) Uani d . 1 . . C
H21A .3629 .3791 .0348 .050 Uiso calc R 1 . . H
H21B .3071 .4287 -.0204 .050 Uiso calc R 1 . . H
C22A .0673(2) .1593(2) .01987(16) .0459(7) Uani d . 1 . . C
H22A -.0153 .1087 -.0040 .055 Uiso calc R 1 . . H
H22B .1124 .1102 .0116 .055 Uiso calc R 1 . . H
C23A .1123(2) .2505(2) -.02084(15) .0391(6) Uani d . 1 . . C
H23A .0439 .2651 -.0377 .047 Uiso calc R 1 . . H
C24A .1572(2) .2070(2) -.10116(16) .0418(6) Uani d . 1 . . C
C25A .2342(3) .1518(3) -.1091(2) .0780(11) Uani d . 1 . . C
H25A .2631 .1410 -.0626 .094 Uiso calc R 1 . . H
C26A .2701(3) .1117(4) -.1849(2) .0933(13) Uani d . 1 . . C
H26A .3240 .0762 -.1882 .112 Uiso calc R 1 . . H
C27A .2271(3) .1236(3) -.2545(2) .0699(9) Uani d . 1 . . C
H27A .2498 .0949 -.3057 .084 Uiso calc R 1 . . H
C28A .1515(3) .1773(3) -.2486(2) .0677(9) Uani d . 1 . . C
H28A .1226 .1866 -.2958 .081 Uiso calc R 1 . . H
C29A .1158(3) .2193(3) -.17249(18) .0566(8) Uani d . 1 . . C
H29A .0632 .2562 -.1697 .068 Uiso calc R 1 . . H
C30A .0628(2) .1629(2) .16399(18) .0577(8) Uani d . 1 . . C
H30A -.0153 .1018 .1441 .087 Uiso calc R 1 . . H
H30B .0703 .2147 .2213 .087 Uiso calc R 1 . . H
H30C .1194 .1277 .1619 .087 Uiso calc R 1 . . H
O1B .45692(15) .68176(16) -.35926(12) .0550(5) Uani d . 1 . . O
O2B .09725(16) .47035(19) -.23569(13) .0621(6) Uani d . 1 . . O
N1B .36504(17) .57416(19) -.22434(13) .0403(5) Uani d . 1 . . N
N2B .15068(19) .6668(2) -.15352(15) .0578(7) Uani d . 1 . . N
H2BA .0910 .6599 -.1292 .069 Uiso calc R 1 . . H
C1B .1634(2) .5749(3) -.21241(18) .0472(7) Uani d . 1 . . C
C2B .2448(2) .7747(3) -.13596(17) .0469(7) Uani d . 1 . . C
C3B .2640(3) .8842(3) -.07577(18) .0590(8) Uani d . 1 . . C
H3BA .2087 .8949 -.0427 .071 Uiso calc R 1 . . H
C4B .3676(3) .9776(3) -.06591(18) .0607(8) Uani d . 1 . . C
H4BA .3824 1.0526 -.0258 .073 Uiso calc R 1 . . H
C5B .4495(3) .9614(3) -.11463(18) .0560(8) Uani d . 1 . . C
H5BA .5192 1.0255 -.1069 .067 Uiso calc R 1 . . H
C6B .4291(2) .8499(2) -.17558(17) .0457(7) Uani d . 1 . . C
H6BA .4851 .8394 -.2081 .055 Uiso calc R 1 . . H
C7B .3258(2) .7556(2) -.18725(16) .0398(6) Uani d . 1 . . C
C8B .2817(2) .6244(2) -.24240(16) .0372(6) Uani d . 1 . . C
C9B .2616(2) .5809(2) -.34267(15) .0359(6) Uani d . 1 . . C
C10B .3567(2) .6788(2) -.36207(15) .0377(6) Uani d . 1 . . C
C11B .3277(2) .7701(2) -.38115(15) .0394(6) Uani d . 1 . . C
C12B .4188(2) .8669(2) -.37696(17) .0486(7) Uani d . 1 . . C
H12B .4930 .8680 -.3627 .058 Uiso calc R 1 . . H
C13B .4189(2) .9712(3) -.39142(18) .0496(7) Uani d . 1 . . C
C14B .5052(3) 1.0820(3) -.3403(2) .0659(9) Uani d . 1 . . C
H14B .5603 1.0876 -.2982 .079 Uiso calc R 1 . . H
C15B .5104(3) 1.1826(3) -.3510(2) .0809(11) Uani d . 1 . . C
H15B .5683 1.2557 -.3158 .097 Uiso calc R 1 . . H
C16B .4308(4) 1.1766(3) -.4131(2) .0800(11) Uani d . 1 . . C
H16B .4343 1.2452 -.4199 .096 Uiso calc R 1 . . H
C17B .3464(4) 1.0689(4) -.4648(2) .0860(12) Uani d . 1 . . C
H17B .2922 1.0641 -.5072 .103 Uiso calc R 1 . . H
C18B .3409(3) .9663(3) -.4544(2) .0726(10) Uani d . 1 . . C
H18B .2837 .8934 -.4905 .087 Uiso calc R 1 . . H
C19B .2002(2) .7536(2) -.40103(18) .0517(7) Uani d . 1 . . C
H19C .1736 .7201 -.4621 .062 Uiso calc R 1 . . H
H19D .1954 .8305 -.3790 .062 Uiso calc R 1 . . H
C20B .1183(2) .6735(2) -.36403(18) .0488(7) Uani d . 1 . . C
H20C .1323 .7144 -.3030 .059 Uiso calc R 1 . . H
H20D .0370 .6545 -.3871 .059 Uiso calc R 1 . . H
C21B .1391(2) .5605(2) -.38484(17) .0442(7) Uani d . 1 . . C
H21C .1295 .5228 -.4458 .053 Uiso calc R 1 . . H
H21D .0798 .5067 -.3668 .053 Uiso calc R 1 . . H
C22B .3241(2) .4534(2) -.28920(17) .0485(7) Uani d . 1 . . C
H22C .2565 .3997 -.2772 .058 Uiso calc R 1 . . H
H22D .3863 .4238 -.2927 .058 Uiso calc R 1 . . H
C23B .2908(2) .4673(2) -.37090(16) .0428(7) Uani d . 1 . . C
H23B .3629 .4872 -.3937 .051 Uiso calc R 1 . . H
C24B .2004(3) .3555(2) -.43926(19) .0546(8) Uani d . 1 . . C
C25B .0983(3) .2829(3) -.4228(2) .0764(10) Uani d . 1 . . C
H25B .0828 .3038 -.3683 .092 Uiso calc R 1 . . H
C26B .0200(4) .1796(3) -.4878(4) .1114(17) Uani d . 1 . . C
H26B -.0478 .1322 -.4762 .134 Uiso calc R 1 . . H
C27B .0404(6) .1467(4) -.5677(4) .132(3) Uani d . 1 . . C
H27B -.0115 .0761 -.6102 .159 Uiso calc R 1 . . H
C28B .1381(5) .2182(4) -.5849(3) .1121(18) Uani d . 1 . . C
H28B .1507 .1984 -.6401 .134 Uiso calc R 1 . . H
C29B .2184(4) .3200(3) -.5210(2) .0799(11) Uani d . 1 . . C
H29B .2863 .3656 -.5336 .096 Uiso calc R 1 . . H
C30B .3810(2) .5784(3) -.13740(17) .0584(8) Uani d . 1 . . C
H30D .4101 .6594 -.0978 .088 Uiso calc R 1 . . H
H30E .4365 .5446 -.1304 .088 Uiso calc R 1 . . H
H30F .3067 .5342 -.1273 .088 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .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_publ_flag
C8A N1A C22A 106.6(2) yes
C8A N1A C30A 115.8(2) yes
C22A N1A C30A 113.8(2) yes
C1A N2A C2A 112.2(2) ?
C1A N2A H2AA 123.9 ?
C2A N2A H2AA 123.9 ?
O2A C1A N2A 124.8(2) ?
O2A C1A C8A 127.2(2) ?
N2A C1A C8A 108.0(2) ?
C3A C2A N2A 128.0(2) ?
C3A C2A C7A 122.4(2) ?
N2A C2A C7A 109.6(2) ?
C2A C3A C4A 117.8(3) ?
C2A C3A H3AA 121.1 ?
C4A C3A H3AA 121.1 ?
C5A C4A C3A 120.9(3) ?
C5A C4A H4AA 119.5 ?
C3A C4A H4AA 119.5 ?
C4A C5A C6A 120.9(3) ?
C4A C5A H5AA 119.5 ?
C6A C5A H5AA 119.5 ?
C7A C6A C5A 119.3(2) ?
C7A C6A H6AA 120.4 ?
C5A C6A H6AA 120.4 ?
C6A C7A C2A 118.6(2) ?
C6A C7A C8A 131.9(2) ?
C2A C7A C8A 109.4(2) ?
N1A C8A C7A 112.32(19) ?
N1A C8A C1A 113.03(19) ?
C7A C8A C1A 100.61(19) ?
N1A C8A C9A 101.25(17) ?
C7A C8A C9A 118.94(19) ?
C1A C8A C9A 111.22(19) ?
C10A C9A C21A 109.54(19) ?
C10A C9A C23A 107.86(19) ?
C21A C9A C23A 113.5(2) ?
C10A C9A C8A 107.22(19) ?
C21A C9A C8A 114.83(19) ?
C23A C9A C8A 103.37(18) ?
O1A C10A C11A 119.0(2) ?
O1A C10A C9A 119.2(2) ?
C11A C10A C9A 121.8(2) ?
C12A C11A C10A 116.3(2) ?
C12A C11A C19A 124.6(2) ?
C10A C11A C19A 119.1(2) ?
C11A C12A C13A 127.9(2) ?
C11A C12A H12A 116.1 ?
C13A C12A H12A 116.1 ?
C18A C13A C14A 117.4(3) ?
C18A C13A C12A 122.4(3) ?
C14A C13A C12A 119.9(2) ?
C15A C14A C13A 119.9(3) ?
C15A C14A H14A 120.0 ?
C13A C14A H14A 120.0 ?
C16A C15A C14A 121.2(4) ?
C16A C15A H15A 119.4 ?
C14A C15A H15A 119.4 ?
C17A C16A C15A 119.2(3) ?
C17A C16A H16A 120.4 ?
C15A C16A H16A 120.4 ?
C16A C17A C18A 120.3(3) ?
C16A C17A H17A 119.8 ?
C18A C17A H17A 119.8 ?
C17A C18A C13A 121.8(3) ?
C17A C18A H18A 119.1 ?
C13A C18A H18A 119.1 ?
C11A C19A C20A 111.5(2) ?
C11A C19A H19A 109.3 ?
C20A C19A H19A 109.3 ?
C11A C19A H19B 109.3 ?
C20A C19A H19B 109.3 ?
H19A C19A H19B 108.0 ?
C21A C20A C19A 110.0(2) ?
C21A C20A H20A 109.7 ?
C19A C20A H20A 109.7 ?
C21A C20A H20B 109.7 ?
C19A C20A H20B 109.7 ?
H20A C20A H20B 108.2 ?
C20A C21A C9A 113.9(2) ?
C20A C21A H21A 108.8 ?
C9A C21A H21A 108.8 ?
C20A C21A H21B 108.8 ?
C9A C21A H21B 108.8 ?
H21A C21A H21B 107.7 ?
N1A C22A C23A 104.15(19) ?
N1A C22A H22A 110.9 ?
C23A C22A H22A 110.9 ?
N1A C22A H22B 110.9 ?
C23A C22A H22B 110.9 ?
H22A C22A H22B 108.9 ?
C24A C23A C22A 114.4(2) ?
C24A C23A C9A 118.9(2) ?
C22A C23A C9A 104.74(19) ?
C24A C23A H23A 105.9 ?
C22A C23A H23A 105.9 ?
C9A C23A H23A 105.9 ?
C25A C24A C29A 116.8(3) ?
C25A C24A C23A 124.2(2) ?
C29A C24A C23A 119.0(2) ?
C24A C25A C26A 121.5(3) ?
C24A C25A H25A 119.2 ?
C26A C25A H25A 119.2 ?
C27A C26A C25A 120.5(3) ?
C27A C26A H26A 119.7 ?
C25A C26A H26A 119.7 ?
C28A C27A C26A 119.2(3) ?
C28A C27A H27A 120.4 ?
C26A C27A H27A 120.4 ?
C27A C28A C29A 120.8(3) ?
C27A C28A H28A 119.6 ?
C29A C28A H28A 119.6 ?
C24A C29A C28A 121.1(3) ?
C24A C29A H29A 119.5 ?
C28A C29A H29A 119.5 ?
N1A C30A H30A 109.5 ?
N1A C30A H30B 109.5 ?
H30A C30A H30B 109.5 ?
N1A C30A H30C 109.5 ?
H30A C30A H30C 109.5 ?
H30B C30A H30C 109.5 ?
C22B N1B C30B 113.0(2) yes
C22B N1B C8B 106.5(2) yes
C30B N1B C8B 114.4(2) yes
C1B N2B C2B 112.7(2) ?
C1B N2B H2BA 123.6 ?
C2B N2B H2BA 123.6 ?
O2B C1B N2B 125.9(2) ?
O2B C1B C8B 126.0(3) ?
N2B C1B C8B 108.0(2) ?
C3B C2B N2B 128.1(3) ?
C3B C2B C7B 122.5(3) ?
N2B C2B C7B 109.3(2) ?
C2B C3B C4B 118.0(3) ?
C2B C3B H3BA 121.0 ?
C4B C3B H3BA 121.0 ?
C5B C4B C3B 120.9(3) ?
C5B C4B H4BA 119.6 ?
C3B C4B H4BA 119.6 ?
C4B C5B C6B 120.6(3) ?
C4B C5B H5BA 119.7 ?
C6B C5B H5BA 119.7 ?
C7B C6B C5B 119.6(3) ?
C7B C6B H6BA 120.2 ?
C5B C6B H6BA 120.2 ?
C6B C7B C2B 118.4(3) ?
C6B C7B C8B 132.3(2) ?
C2B C7B C8B 109.1(2) ?
N1B C8B C7B 110.90(19) ?
N1B C8B C1B 111.46(19) ?
C7B C8B C1B 100.8(2) ?
N1B C8B C9B 102.11(19) ?
C7B C8B C9B 120.28(19) ?
C1B C8B C9B 111.53(19) ?
C21B C9B C10B 109.3(2) ?
C21B C9B C23B 114.4(2) ?
C10B C9B C23B 108.7(2) ?
C21B C9B C8B 114.03(19) ?
C10B C9B C8B 106.42(18) ?
C23B C9B C8B 103.58(18) ?
O1B C10B C11B 120.3(2) ?
O1B C10B C9B 119.0(2) ?
C11B C10B C9B 120.6(2) ?
C12B C11B C10B 116.9(2) ?
C12B C11B C19B 123.0(2) ?
C10B C11B C19B 120.1(2) ?
C11B C12B C13B 129.7(3) ?
C11B C12B H12B 115.1 ?
C13B C12B H12B 115.1 ?
C18B C13B C14B 117.6(3) ?
C18B C13B C12B 123.9(3) ?
C14B C13B C12B 118.5(3) ?
C15B C14B C13B 121.2(3) ?
C15B C14B H14B 119.4 ?
C13B C14B H14B 119.4 ?
C14B C15B C16B 120.5(3) ?
C14B C15B H15B 119.7 ?
C16B C15B H15B 119.7 ?
C17B C16B C15B 119.4(3) ?
C17B C16B H16B 120.3 ?
C15B C16B H16B 120.3 ?
C16B C17B C18B 120.3(3) ?
C16B C17B H17B 119.8 ?
C18B C17B H17B 119.8 ?
C13B C18B C17B 120.9(3) ?
C13B C18B H18B 119.5 ?
C17B C18B H18B 119.5 ?
C11B C19B C20B 113.4(2) ?
C11B C19B H19C 108.9 ?
C20B C19B H19C 108.9 ?
C11B C19B H19D 108.9 ?
C20B C19B H19D 108.9 ?
H19C C19B H19D 107.7 ?
C21B C20B C19B 110.2(2) ?
C21B C20B H20C 109.6 ?
C19B C20B H20C 109.6 ?
C21B C20B H20D 109.6 ?
C19B C20B H20D 109.6 ?
H20C C20B H20D 108.1 ?
C20B C21B C9B 113.3(2) ?
C20B C21B H21C 108.9 ?
C9B C21B H21C 108.9 ?
C20B C21B H21D 108.9 ?
C9B C21B H21D 108.9 ?
H21C C21B H21D 107.7 ?
N1B C22B C23B 103.7(2) ?
N1B C22B H22C 111.0 ?
C23B C22B H22C 111.0 ?
N1B C22B H22D 111.0 ?
C23B C22B H22D 111.0 ?
H22C C22B H22D 109.0 ?
C24B C23B C22B 114.4(2) ?
C24B C23B C9B 117.2(2) ?
C22B C23B C9B 105.6(2) ?
C24B C23B H23B 106.3 ?
C22B C23B H23B 106.3 ?
C9B C23B H23B 106.3 ?
C29B C24B C25B 117.3(3) ?
C29B C24B C23B 120.1(3) ?
C25B C24B C23B 122.6(3) ?
C26B C25B C24B 120.0(4) ?
C26B C25B H25B 120.0 ?
C24B C25B H25B 120.0 ?
C27B C26B C25B 121.3(5) ?
C27B C26B H26B 119.3 ?
C25B C26B H26B 119.3 ?
C26B C27B C28B 119.1(5) ?
C26B C27B H27B 120.4 ?
C28B C27B H27B 120.4 ?
C27B C28B C29B 120.5(5) ?
C27B C28B H28B 119.7 ?
C29B C28B H28B 119.7 ?
C24B C29B C28B 121.6(4) ?
C24B C29B H29B 119.2 ?
C28B C29B H29B 119.2 ?
N1B C30B H30D 109.5 ?
N1B C30B H30E 109.5 ?
H30D C30B H30E 109.5 ?
N1B C30B H30F 109.5 ?
H30D C30B H30F 109.5 ?
H30E C30B H30F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C10A . 1.228(3) ?
O2A C1A . 1.214(3) ?
N1A C8A . 1.460(3) yes
N1A C22A . 1.463(3) yes
N1A C30A . 1.473(3) yes
N2A C1A . 1.359(3) yes
N2A C2A . 1.397(3) yes
N2A H2AA . .86 ?
C1A C8A . 1.571(3) ?
C2A C3A . 1.377(3) ?
C2A C7A . 1.398(3) ?
C3A C4A . 1.381(4) ?
C3A H3AA . .93 ?
C4A C5A . 1.377(4) ?
C4A H4AA . .93 ?
C5A C6A . 1.386(4) ?
C5A H5AA . .93 ?
C6A C7A . 1.385(3) ?
C6A H6AA . .93 ?
C7A C8A . 1.523(3) ?
C8A C9A . 1.596(3) ?
C9A C10A . 1.535(3) ?
C9A C21A . 1.543(3) ?
C9A C23A . 1.579(3) ?
C10A C11A . 1.489(3) ?
C11A C12A . 1.332(3) yes
C11A C19A . 1.513(3) ?
C12A C13A . 1.467(4) ?
C12A H12A . .93 ?
C13A C18A . 1.384(4) ?
C13A C14A . 1.386(4) ?
C14A C15A . 1.383(4) ?
C14A H14A . .93 ?
C15A C16A . 1.367(5) ?
C15A H15A . .93 ?
C16A C17A . 1.356(5) ?
C16A H16A . .93 ?
C17A C18A . 1.369(4) ?
C17A H17A . .93 ?
C18A H18A . .93 ?
C19A C20A . 1.521(3) ?
C19A H19A . .97 ?
C19A H19B . .97 ?
C20A C21A . 1.521(3) ?
C20A H20A . .97 ?
C20A H20B . .97 ?
C21A H21A . .97 ?
C21A H21B . .97 ?
C22A C23A . 1.538(3) ?
C22A H22A . .97 ?
C22A H22B . .97 ?
C23A C24A . 1.515(3) ?
C23A H23A . .98 ?
C24A C25A . 1.369(4) ?
C24A C29A . 1.380(3) ?
C25A C26A . 1.385(4) ?
C25A H25A . .93 ?
C26A C27A . 1.359(4) ?
C26A H26A . .93 ?
C27A C28A . 1.339(4) ?
C27A H27A . .93 ?
C28A C29A . 1.393(4) ?
C28A H28A . .93 ?
C29A H29A . .93 ?
C30A H30A . .96 ?
C30A H30B . .96 ?
C30A H30C . .96 ?
O1B C10B . 1.223(3) ?
O2B C1B . 1.225(3) ?
N1B C22B . 1.468(3) yes
N1B C30B . 1.472(3) yes
N1B C8B . 1.472(3) yes
N2B C1B . 1.343(4) yes
N2B C2B . 1.397(3) yes
N2B H2BA . .86 ?
C1B C8B . 1.571(3) ?
C2B C3B . 1.374(4) ?
C2B C7B . 1.400(3) ?
C3B C4B . 1.377(4) ?
C3B H3BA . .93 ?
C4B C5B . 1.375(4) ?
C4B H4BA . .93 ?
C5B C6B . 1.395(4) ?
C5B H5BA . .93 ?
C6B C7B . 1.374(3) ?
C6B H6BA . .93 ?
C7B C8B . 1.518(4) ?
C8B C9B . 1.588(3) ?
C9B C21B . 1.533(3) ?
C9B C10B . 1.552(3) ?
C9B C23B . 1.572(3) ?
C10B C11B . 1.488(3) ?
C11B C12B . 1.342(3) ?
C11B C19B . 1.515(3) ?
C12B C13B . 1.466(4) ?
C12B H12B . .93 ?
C13B C18B . 1.376(4) ?
C13B C14B . 1.393(4) ?
C14B C15B . 1.369(4) ?
C14B H14B . .93 ?
C15B C16B . 1.371(5) ?
C15B H15B . .93 ?
C16B C17B . 1.366(5) ?
C16B H16B . .93 ?
C17B C18B . 1.390(4) ?
C17B H17B . .93 ?
C18B H18B . .93 ?
C19B C20B . 1.518(4) ?
C19B H19C . .97 ?
C19B H19D . .97 ?
C20B C21B . 1.512(3) ?
C20B H20C . .97 ?
C20B H20D . .97 ?
C21B H21C . .97 ?
C21B H21D . .97 ?
C22B C23B . 1.525(3) ?
C22B H22C . .97 ?
C22B H22D . .97 ?
C23B C24B . 1.513(4) ?
C23B H23B . .98 ?
C24B C29B . 1.375(4) ?
C24B C25B . 1.399(4) ?
C25B C26B . 1.389(5) ?
C25B H25B . .93 ?
C26B C27B . 1.356(7) ?
C26B H26B . .93 ?
C27B C28B . 1.362(7) ?
C27B H27B . .93 ?
C28B C29B . 1.381(5) ?
C28B H28B . .93 ?
C29B H29B . .93 ?
C30B H30D . .96 ?
C30B H30E . .96 ?
C30B H30F . .96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12A H12A O1A 1_555 .93 2.33 2.704(3) 103 yes
C12B H12B O1B 1_555 .93 2.34 2.730(3) 105 yes
C23A H23A O1A 1_555 .98 2.23 2.751(3) 112 yes
C23B H23B O1B 1_555 .98 2.23 2.764(3) 113 yes
N2A H2AA N1B 2_665 .86 2.33 3.029(3) 139 yes
N2B H2BA O1A 2_565 .86 2.06 2.848(3) 153 yes
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
C2A N2A C1A O2A -174.4(2) ?
C2A N2A C1A C8A 4.7(3) ?
C1A N2A C2A C3A 175.0(2) ?
C1A N2A C2A C7A -3.3(3) ?
N2A C2A C3A C4A -176.7(2) ?
C7A C2A C3A C4A 1.4(4) ?
C2A C3A C4A C5A -.4(4) ?
C3A C4A C5A C6A .7(4) ?
C4A C5A C6A C7A -2.0(4) ?
C5A C6A C7A C2A 2.9(4) ?
C5A C6A C7A C8A 177.0(2) ?
C3A C2A C7A C6A -2.7(4) ?
N2A C2A C7A C6A 175.7(2) ?
C3A C2A C7A C8A -178.0(2) ?
N2A C2A C7A C8A .4(3) ?
C22A N1A C8A C7A 172.73(19) ?
C30A N1A C8A C7A -59.6(3) ?
C22A N1A C8A C1A -74.3(2) ?
C30A N1A C8A C1A 53.4(3) ?
C22A N1A C8A C9A 44.8(2) ?
C30A N1A C8A C9A 172.5(2) ?
C6A C7A C8A N1A -51.8(3) ?
C2A C7A C8A N1A 122.6(2) ?
C6A C7A C8A C1A -172.3(2) ?
C2A C7A C8A C1A 2.2(2) ?
C6A C7A C8A C9A 66.1(3) ?
C2A C7A C8A C9A -119.5(2) ?
O2A C1A C8A N1A 55.1(3) ?
N2A C1A C8A N1A -124.0(2) ?
O2A C1A C8A C7A 175.0(2) ?
N2A C1A C8A C7A -4.1(2) ?
O2A C1A C8A C9A -58.0(3) ?
N2A C1A C8A C9A 122.8(2) ?
N1A C8A C9A C10A 84.8(2) ?
C7A C8A C9A C10A -38.7(3) ?
C1A C8A C9A C10A -154.8(2) ?
N1A C8A C9A C21A -153.2(2) ?
C7A C8A C9A C21A 83.2(3) ?
C1A C8A C9A C21A -32.9(3) ?
N1A C8A C9A C23A -29.0(2) ?
C7A C8A C9A C23A -152.5(2) ?
C1A C8A C9A C23A 91.3(2) ?
C21A C9A C10A O1A 157.1(2) ?
C23A C9A C10A O1A 33.1(3) ?
C8A C9A C10A O1A -77.6(3) ?
C21A C9A C10A C11A -24.6(3) ?
C23A C9A C10A C11A -148.7(2) ?
C8A C9A C10A C11A 100.6(2) ?
O1A C10A C11A C12A 19.8(3) ?
C9A C10A C11A C12A -158.5(2) ?
O1A C10A C11A C19A -162.5(2) ?
C9A C10A C11A C19A 19.3(3) ?
C10A C11A C12A C13A -176.8(2) yes
C19A C11A C12A C13A 5.5(4) ?
C11A C12A C13A C18A 51.0(4) yes
C11A C12A C13A C14A -134.9(3) ?
C18A C13A C14A C15A -2.9(4) ?
C12A C13A C14A C15A -177.4(3) ?
C13A C14A C15A C16A 2.6(5) ?
C14A C15A C16A C17A -.8(5) ?
C15A C16A C17A C18A -.6(5) ?
C16A C17A C18A C13A .1(5) ?
C14A C13A C18A C17A 1.7(4) ?
C12A C13A C18A C17A 175.9(3) ?
C12A C11A C19A C20A 144.4(3) ?
C10A C11A C19A C20A -33.2(3) ?
C11A C19A C20A C21A 54.3(3) ?
C19A C20A C21A C9A -64.3(3) ?
C10A C9A C21A C20A 46.9(3) ?
C23A C9A C21A C20A 167.5(2) ?
C8A C9A C21A C20A -73.8(3) ?
C8A N1A C22A C23A -42.7(2) ?
C30A N1A C22A C23A -171.6(2) ?
N1A C22A C23A C24A 153.2(2) ?
N1A C22A C23A C9A 21.3(2) ?
C10A C9A C23A C24A 122.1(2) ?
C21A C9A C23A C24A .5(3) ?
C8A C9A C23A C24A -124.6(2) ?
C10A C9A C23A C22A -108.6(2) ?
C21A C9A C23A C22A 129.8(2) ?
C8A C9A C23A C22A 4.8(2) ?
C22A C23A C24A C25A -48.2(4) ?
C9A C23A C24A C25A 76.5(3) ?
C22A C23A C24A C29A 129.4(3) ?
C9A C23A C24A C29A -105.9(3) ?
C29A C24A C25A C26A .9(5) ?
C23A C24A C25A C26A 178.6(3) ?
C24A C25A C26A C27A -1.6(6) ?
C25A C26A C27A C28A 1.5(6) ?
C26A C27A C28A C29A -.8(5) ?
C25A C24A C29A C28A -.1(4) ?
C23A C24A C29A C28A -177.9(3) ?
C27A C28A C29A C24A .1(5) ?
C2B N2B C1B O2B 175.6(3) ?
C2B N2B C1B C8B -1.3(3) ?
C1B N2B C2B C3B -175.4(3) ?
C1B N2B C2B C7B 1.2(3) ?
N2B C2B C3B C4B 175.7(3) ?
C7B C2B C3B C4B -.4(4) ?
C2B C3B C4B C5B -.3(4) ?
C3B C4B C5B C6B .3(4) ?
C4B C5B C6B C7B .4(4) ?
C5B C6B C7B C2B -1.1(4) ?
C5B C6B C7B C8B -174.9(3) ?
C3B C2B C7B C6B 1.1(4) ?
N2B C2B C7B C6B -175.7(2) ?
C3B C2B C7B C8B 176.3(2) ?
N2B C2B C7B C8B -.5(3) ?
C22B N1B C8B C7B -171.4(2) ?
C30B N1B C8B C7B 63.1(3) ?
C22B N1B C8B C1B 77.1(3) ?
C30B N1B C8B C1B -48.4(3) ?
C22B N1B C8B C9B -42.1(2) ?
C30B N1B C8B C9B -167.60(19) ?
C6B C7B C8B N1B 55.9(3) ?
C2B C7B C8B N1B -118.4(2) ?
C6B C7B C8B C1B 174.0(3) ?
C2B C7B C8B C1B -.3(2) ?
C6B C7B C8B C9B -63.0(4) ?
C2B C7B C8B C9B 122.7(2) ?
O2B C1B C8B N1B -58.2(3) ?
N2B C1B C8B N1B 118.7(2) ?
O2B C1B C8B C7B -175.9(3) ?
N2B C1B C8B C7B .9(3) ?
O2B C1B C8B C9B 55.2(3) ?
N2B C1B C8B C9B -127.9(2) ?
N1B C8B C9B C21B 149.49(19) ?
C7B C8B C9B C21B -87.3(3) ?
C1B C8B C9B C21B 30.4(3) ?
N1B C8B C9B C10B -89.9(2) ?
C7B C8B C9B C10B 33.3(3) ?
C1B C8B C9B C10B 150.9(2) ?
N1B C8B C9B C23B 24.5(2) ?
C7B C8B C9B C23B 147.7(2) ?
C1B C8B C9B C23B -94.6(2) ?
C21B C9B C10B O1B -156.2(2) ?
C23B C9B C10B O1B -30.8(3) ?
C8B C9B C10B O1B 80.2(3) ?
C21B C9B C10B C11B 25.7(3) ?
C23B C9B C10B C11B 151.2(2) ?
C8B C9B C10B C11B -97.9(2) ?
O1B C10B C11B C12B -13.8(4) ?
C9B C10B C11B C12B 164.3(2) ?
O1B C10B C11B C19B 168.4(2) ?
C9B C10B C11B C19B -13.6(3) ?
C10B C11B C12B C13B -179.5(2) yes
C19B C11B C12B C13B -1.7(4) ?
C11B C12B C13B C18B -39.5(4) yes
C11B C12B C13B C14B 142.6(3) ?
C18B C13B C14B C15B 1.6(5) ?
C12B C13B C14B C15B 179.7(3) ?
C13B C14B C15B C16B -.6(5) ?
C14B C15B C16B C17B -.3(6) ?
C15B C16B C17B C18B .2(6) ?
C14B C13B C18B C17B -1.8(5) ?
C12B C13B C18B C17B -179.7(3) ?
C16B C17B C18B C13B .9(5) ?
C12B C11B C19B C20B -153.1(3) ?
C10B C11B C19B C20B 24.6(3) ?
C11B C19B C20B C21B -48.9(3) ?
C19B C20B C21B C9B 65.5(3) ?
C10B C9B C21B C20B -51.6(3) ?
C23B C9B C21B C20B -173.7(2) ?
C8B C9B C21B C20B 67.3(3) ?
C30B N1B C22B C23B 169.15(19) ?
C8B N1B C22B C23B 42.8(2) ?
N1B C22B C23B C24B -155.2(2) ?
N1B C22B C23B C9B -24.8(3) ?
C21B C9B C23B C24B 4.0(3) ?
C10B C9B C23B C24B -118.4(3) ?
C8B C9B C23B C24B 128.7(2) ?
C21B C9B C23B C22B -124.7(2) ?
C10B C9B C23B C22B 112.9(2) ?
C8B C9B C23B C22B .0(2) ?
C22B C23B C24B C29B -132.8(3) ?
C9B C23B C24B C29B 102.8(3) ?
C22B C23B C24B C25B 45.6(4) ?
C9B C23B C24B C25B -78.8(3) ?
C29B C24B C25B C26B .1(5) ?
C23B C24B C25B C26B -178.3(3) ?
C24B C25B C26B C27B .3(6) ?
C25B C26B C27B C28B -1.9(7) ?
C26B C27B C28B C29B 3.3(7) ?
C25B C24B C29B C28B 1.3(5) ?
C23B C24B C29B C28B 179.7(3) ?
C27B C28B C29B C24B -3.0(6) ?
