#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/21/2202187.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_2202187
loop_
_publ_author_name
'Shi, Da-Xin'
'Feng, Ya-Qing'
'Li, Xiao-Fang'
_publ_section_title
;
 Ethyl
 N-(2-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o739
_journal_page_last               o741
_journal_paper_doi               10.1107/S1600536803009346
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C15 H18 N2 O4'
_chemical_formula_moiety         'C15 H18 N2 O4'
_chemical_formula_sum            'C15 H18 N2 O4'
_chemical_formula_weight         290.31
_chemical_name_systematic
;
Ethyl N-(2-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.657(6)
_cell_angle_beta                 101.373(6)
_cell_angle_gamma                91.120(6)
_cell_formula_units_Z            4
_cell_length_a                   6.933(2)
_cell_length_b                   14.210(4)
_cell_length_c                   15.913(5)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.8
_cell_volume                     1512.9(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.098
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7713
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5277
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.151
_refine_ls_R_factor_gt           0.062
_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)+(0.084P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                2549
_reflns_number_total             5277
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6100.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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' 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 
;
_cod_original_cell_volume        1512.8(8)
_cod_database_code               2202187
_cod_database_fobs_code          2202187
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
O1 0.2078(4) 0.74190(18) 0.65282(16) 0.0753(8) Uani d . 1 . . O
O2 0.2449(4) 1.05357(18) 0.61838(18) 0.0852(9) Uani d . 1 . . O
O3 0.2613(5) 0.7533(2) 0.19331(17) 0.0892(10) Uani d . 1 . . O
O4 0.2792(4) 0.59472(19) 0.18682(15) 0.0713(8) Uani d D 1 . . O
O5 0.3010(4) 0.18798(17) 0.36444(16) 0.0729(8) Uani d . 1 . . O
O6 0.2679(4) 0.51277(17) 0.40089(17) 0.0765(8) Uani d . 1 . . O
O7 0.2139(4) 0.3674(2) 0.82189(17) 0.0822(9) Uani d . 1 . . O
O8 0.2318(4) 0.2111(2) 0.83008(16) 0.0833(9) Uani d D 1 . . O
N1 0.2251(5) 0.9050(2) 0.65709(19) 0.0633(9) Uani d . 1 . . N
N2 0.2604(4) 0.6823(2) 0.31219(18) 0.0569(8) Uani d . 1 . . N
H2C 0.2591 0.6266 0.3266 0.068 Uiso calc R 1 B . H
N3 0.2910(4) 0.3499(2) 0.36153(18) 0.0564(8) Uani d . 1 . . N
N4 0.2387(4) 0.2537(2) 0.70447(18) 0.0594(8) Uani d . 1 . . N
H4C 0.2457 0.1929 0.6904 0.071 Uiso calc R 1 A 2 H
C1 0.7594(9) 0.9999(4) 0.8653(4) 0.141(2) Uani d U 1 . . C
H1A 0.8555 1.0434 0.8544 0.211 Uiso calc R 1 . . H
H1B 0.8082 0.9368 0.8609 0.211 Uiso calc R 1 . . H
H1C 0.7348 1.0202 0.9227 0.211 Uiso calc R 1 . . H
C2 0.5683(8) 0.9986(3) 0.7983(3) 0.0958(15) Uani d . 1 . . C
H2A 0.5217 1.0628 0.8023 0.115 Uiso calc R 1 . . H
H2B 0.5951 0.9796 0.7405 0.115 Uiso calc R 1 . . H
C3 0.4107(8) 0.9328(3) 0.8102(3) 0.0899(15) Uani d . 1 . . C
H3A 0.3917 0.9489 0.8696 0.108 Uiso calc R 1 . . H
H3B 0.4545 0.8680 0.8022 0.108 Uiso calc R 1 . . H
C4 0.2146(7) 0.9352(3) 0.7488(3) 0.0796(13) Uani d . 1 . . C
H4A 0.1183 0.8938 0.7635 0.096 Uiso calc R 1 . . H
H4B 0.1699 0.9998 0.7567 0.096 Uiso calc R 1 . . H
C5 0.2223(5) 0.8104(3) 0.6169(2) 0.0568(10) Uani d . 1 . . C
C6 0.2372(5) 0.8119(2) 0.5262(2) 0.0479(9) Uani d . 1 B . C
C7 0.2408(5) 0.7379(2) 0.4594(2) 0.0505(9) Uani d . 1 . . C
H7A 0.2338 0.6748 0.4676 0.061 Uiso calc R 1 B . H
C8 0.2551(5) 0.7598(2) 0.3785(2) 0.0494(9) Uani d . 1 B . C
C9 0.2647(5) 0.8548(3) 0.3670(2) 0.0625(11) Uani d . 1 . . C
H9A 0.2731 0.8686 0.3127 0.075 Uiso calc R 1 B . H
C10 0.2618(6) 0.9289(3) 0.4355(2) 0.0652(11) Uani d . 1 B . C
H10A 0.2688 0.9922 0.4277 0.078 Uiso calc R 1 . . H
C11 0.2482(5) 0.9068(2) 0.5154(2) 0.0541(9) Uani d . 1 . . C
C12 0.2405(6) 0.9670(3) 0.5997(3) 0.0627(10) Uani d . 1 B . C
C13 0.2672(6) 0.6844(3) 0.2283(2) 0.0631(10) Uani d D 1 B . C
C14 0.336(5) 0.5752(16) 0.1028(12) 0.089(10) Uani d PDU 0.23(2) B 1 C
H14A 0.4720 0.5575 0.1093 0.107 Uiso calc PR 0.23(2) B 1 H
H14B 0.3214 0.6308 0.0745 0.107 Uiso calc PR 0.23(2) B 1 H
C15 0.196(5) 0.492(3) 0.050(2) 0.102(10) Uani d PDU 0.23(2) B 1 C
H15A 0.2039 0.4849 -0.0105 0.153 Uiso calc PR 0.23(2) B 1 H
H15B 0.0634 0.5044 0.0558 0.153 Uiso calc PR 0.23(2) B 1 H
H15C 0.2329 0.4338 0.0708 0.153 Uiso calc PR 0.23(2) B 1 H
C14' 0.2600(18) 0.5866(4) 0.0916(3) 0.072(2) Uani d PDU 0.77(2) B 2 C
H14C 0.3558 0.6298 0.0786 0.087 Uiso calc PR 0.77(2) B 2 H
H14D 0.1291 0.6022 0.0649 0.087 Uiso calc PR 0.77(2) B 2 H
C15' 0.297(2) 0.4850(5) 0.0585(6) 0.091(3) Uani d PDU 0.77(2) B 2 C
H15D 0.2866 0.4759 -0.0034 0.137 Uiso calc PR 0.77(2) B 2 H
H15E 0.2006 0.4433 0.0718 0.137 Uiso calc PR 0.77(2) B 2 H
H15F 0.4262 0.4706 0.0859 0.137 Uiso calc PR 0.77(2) B 2 H
C16 -0.2171(9) 0.3378(5) 0.1388(4) 0.144(2) Uani d U 1 C 2 C
H16A -0.3198 0.3817 0.1427 0.216 Uiso calc R 1 C 2 H
H16B -0.2603 0.2768 0.1489 0.216 Uiso calc R 1 C 2 H
H16C -0.1868 0.3306 0.0818 0.216 Uiso calc R 1 C 2 H
C17 -0.0326(7) 0.3764(3) 0.2074(3) 0.0890(14) Uani d . 1 C 2 C
H17A 0.0078 0.4389 0.1978 0.107 Uiso calc R 1 C 2 H
H17B -0.0648 0.3844 0.2647 0.107 Uiso calc R 1 C 2 H
C18 0.1357(7) 0.3124(3) 0.2052(3) 0.0805(13) Uani d . 1 C 2 C
H18A 0.1677 0.3050 0.1479 0.097 Uiso calc R 1 C 2 H
H18B 0.0938 0.2498 0.2139 0.097 Uiso calc R 1 C 2 H
C19 0.3203(6) 0.3477(3) 0.2728(2) 0.0711(12) Uani d . 1 C 2 C
H19A 0.4260 0.3062 0.2627 0.085 Uiso calc R 1 C 2 H
H19B 0.3599 0.4115 0.2662 0.085 Uiso calc R 1 C 2 H
C20 0.2861(5) 0.2690(3) 0.3999(2) 0.0550(9) Uani d . 1 C 2 C
C21 0.2629(5) 0.3043(2) 0.4906(2) 0.0468(9) Uani d . 1 C 2 C
C22 0.2584(5) 0.2547(2) 0.5569(2) 0.0500(9) Uani d . 1 C 2 C
H22A 0.2670 0.1886 0.5486 0.060 Uiso calc R 1 C 2 H
C23 0.2406(5) 0.3068(2) 0.6378(2) 0.0492(9) Uani d . 1 C 2 C
C24 0.2264(5) 0.4055(2) 0.6486(2) 0.0571(10) Uani d . 1 C 2 C
H24A 0.2129 0.4393 0.7023 0.069 Uiso calc R 1 C 2 H
C25 0.2320(5) 0.4540(2) 0.5804(2) 0.0585(10) Uani d . 1 C 2 C
H25A 0.2235 0.5201 0.5879 0.070 Uiso calc R 1 C 2 H
C26 0.2503(5) 0.4026(2) 0.5012(2) 0.0512(9) Uani d . 1 C 2 C
C27 0.2696(5) 0.4326(3) 0.4189(2) 0.0567(10) Uani d . 1 C 2 C
C28 0.2273(6) 0.2862(3) 0.7881(2) 0.0635(10) Uani d D 1 C 2 C
C29 0.1836(18) 0.2220(11) 0.9163(6) 0.085(5) Uani d PDU 0.528(18) C 1 C
H29A 0.0765 0.1777 0.9176 0.102 Uiso calc PR 0.528(18) C 1 H
H29B 0.1504 0.2868 0.9363 0.102 Uiso calc PR 0.528(18) C 1 H
C30 0.381(2) 0.1972(14) 0.9700(8) 0.123(5) Uani d PDU 0.528(18) C 1 C
H30A 0.3736 0.2049 1.0303 0.185 Uiso calc PR 0.528(18) C 1 H
H30B 0.4855 0.2390 0.9633 0.185 Uiso calc PR 0.528(18) C 1 H
H30C 0.4076 0.1321 0.9496 0.185 Uiso calc PR 0.528(18) C 1 H
C29' 0.254(3) 0.2426(8) 0.9266(5) 0.072(4) Uani d PDU 0.472(18) C 2 C
H29C 0.1383 0.2749 0.9395 0.087 Uiso calc PR 0.472(18) C 2 H
H29D 0.3687 0.2861 0.9495 0.087 Uiso calc PR 0.472(18) C 2 H
C30' 0.276(3) 0.1531(8) 0.9663(8) 0.099(5) Uani d PDU 0.472(18) C 2 C
H30D 0.2793 0.1691 1.0276 0.148 Uiso calc PR 0.472(18) C 2 H
H30E 0.3968 0.1249 0.9572 0.148 Uiso calc PR 0.472(18) C 2 H
H30F 0.1670 0.1085 0.9393 0.148 Uiso calc PR 0.472(18) C 2 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C13 O4 C14 122.0(10) y
C13 O4 C14' 113.8(4) ?
C14 O4 C14' 22.0(13) ?
C28 O8 C29 120.5(6) y
C28 O8 C29' 111.8(5) ?
C29 O8 C29' 21.1(8) ?
C5 N1 C12 111.4(3) y
C5 N1 C4 124.1(3) ?
C12 N1 C4 124.5(3) ?
C13 N2 C8 127.7(3) y
C13 N2 H2C 116.2 ?
C8 N2 H2C 116.2 ?
C27 N3 C20 111.5(3) y
C27 N3 C19 124.6(3) ?
C20 N3 C19 123.8(3) ?
C28 N4 C23 128.0(3) y
C28 N4 H4C 116.0 ?
C23 N4 H4C 116.0 ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C3 C2 C1 113.2(4) ?
C3 C2 H2A 108.9 ?
C1 C2 H2A 108.9 ?
C3 C2 H2B 108.9 ?
C1 C2 H2B 108.9 ?
H2A C2 H2B 107.8 ?
C2 C3 C4 114.4(4) ?
C2 C3 H3A 108.7 ?
C4 C3 H3A 108.7 ?
C2 C3 H3B 108.7 ?
C4 C3 H3B 108.7 ?
H3A C3 H3B 107.6 ?
N1 C4 C3 112.8(3) ?
N1 C4 H4A 109.0 ?
C3 C4 H4A 109.0 ?
N1 C4 H4B 109.0 ?
C3 C4 H4B 109.0 ?
H4A C4 H4B 107.8 ?
O1 C5 N1 124.4(3) ?
O1 C5 C6 129.1(3) y
N1 C5 C6 106.5(3) ?
C7 C6 C11 121.9(3) ?
C7 C6 C5 130.1(3) ?
C11 C6 C5 108.0(3) ?
C6 C7 C8 118.2(3) ?
C6 C7 H7A 120.9 ?
C8 C7 H7A 120.9 ?
C9 C8 C7 120.3(3) ?
C9 C8 N2 123.4(3) ?
C7 C8 N2 116.4(3) ?
C10 C9 C8 120.8(3) ?
C10 C9 H9A 119.6 ?
C8 C9 H9A 119.6 ?
C11 C10 C9 118.7(3) ?
C11 C10 H10A 120.7 ?
C9 C10 H10A 120.7 ?
C10 C11 C6 120.1(3) ?
C10 C11 C12 132.3(3) ?
C6 C11 C12 107.6(3) ?
O2 C12 N1 124.6(4) ?
O2 C12 C11 128.9(4) ?
N1 C12 C11 106.5(3) ?
O3 C13 O4 123.5(3) ?
O3 C13 N2 127.5(4) ?
O4 C13 N2 109.1(3) ?
O4 C14 C15 105(2) ?
O4 C14 H14A 110.7 ?
C15 C14 H14A 110.7 ?
O4 C14 H14B 110.7 ?
C15 C14 H14B 110.7 ?
H14A C14 H14B 108.8 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
O4 C14' C15' 106.0(6) ?
O4 C14' H14C 110.5 ?
C15' C14' H14C 110.5 ?
O4 C14' H14D 110.5 ?
C15' C14' H14D 110.5 ?
H14C C14' H14D 108.7 ?
C14' C15' H15D 109.5 ?
C14' C15' H15E 109.5 ?
H15D C15' H15E 109.5 ?
C14' C15' H15F 109.5 ?
H15D C15' H15F 109.5 ?
H15E C15' H15F 109.5 ?
C17 C16 H16A 109.5 ?
C17 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C17 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C18 C17 C16 112.9(4) ?
C18 C17 H17A 109.0 ?
C16 C17 H17A 109.0 ?
C18 C17 H17B 109.0 ?
C16 C17 H17B 109.0 ?
H17A C17 H17B 107.8 ?
C17 C18 C19 114.5(4) ?
C17 C18 H18A 108.6 ?
C19 C18 H18A 108.6 ?
C17 C18 H18B 108.6 ?
C19 C18 H18B 108.6 ?
H18A C18 H18B 107.6 ?
N3 C19 C18 112.2(3) ?
N3 C19 H19A 109.2 ?
C18 C19 H19A 109.2 ?
N3 C19 H19B 109.2 ?
C18 C19 H19B 109.2 ?
H19A C19 H19B 107.9 ?
O5 C20 N3 125.1(3) ?
O5 C20 C21 129.1(3) y
N3 C20 C21 105.8(3) ?
C22 C21 C26 122.3(3) ?
C22 C21 C20 129.6(3) ?
C26 C21 C20 108.1(3) ?
C21 C22 C23 117.7(3) ?
C21 C22 H22A 121.1 ?
C23 C22 H22A 121.1 ?
C24 C23 N4 123.6(3) ?
C24 C23 C22 120.2(3) ?
N4 C23 C22 116.2(3) ?
C25 C24 C23 120.9(3) ?
C25 C24 H24A 119.6 ?
C23 C24 H24A 119.6 ?
C26 C25 C24 118.7(3) ?
C26 C25 H25A 120.7 ?
C24 C25 H25A 120.7 ?
C25 C26 C21 120.2(3) ?
C25 C26 C27 131.8(3) ?
C21 C26 C27 107.9(3) ?
O6 C27 N3 124.3(3) ?
O6 C27 C26 129.1(3) ?
N3 C27 C26 106.6(3) ?
O7 C28 O8 123.7(3) ?
O7 C28 N4 127.7(3) ?
O8 C28 N4 108.5(3) ?
O8 C29 C30 100.2(8) ?
O8 C29 H29A 111.7 ?
C30 C29 H29A 111.7 ?
O8 C29 H29B 111.7 ?
C30 C29 H29B 111.7 ?
H29A C29 H29B 109.5 ?
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 ?
O8 C29' C30' 106.4(8) ?
O8 C29' H29C 110.4 ?
C30' C29' H29C 110.4 ?
O8 C29' H29D 110.4 ?
C30' C29' H29D 110.4 ?
H29C C29' H29D 108.6 ?
C29' C30' H30D 109.5 ?
C29' C30' H30E 109.5 ?
H30D C30' H30E 109.5 ?
C29' C30' H30F 109.5 ?
H30D C30' H30F 109.5 ?
H30E C30' 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
O1 C5 . 1.220(4) y
O2 C12 . 1.214(4) ?
O3 C13 . 1.202(4) ?
O4 C13 . 1.346(4) y
O4 C14 . 1.453(9) ?
O4 C14' . 1.479(5) ?
O5 C20 . 1.211(4) y
O6 C27 . 1.220(4) ?
O7 C28 . 1.201(4) ?
O8 C28 . 1.349(4) y
O8 C29 . 1.459(7) ?
O8 C29' . 1.502(7) ?
N1 C5 . 1.386(4) y
N1 C12 . 1.389(4) ?
N1 C4 . 1.467(5) ?
N2 C13 . 1.350(4) y
N2 C8 . 1.398(4) ?
N2 H2C . 0.8600 ?
N3 C27 . 1.392(4) y
N3 C20 . 1.392(4) ?
N3 C19 . 1.462(4) ?
N4 C28 . 1.352(4) y
N4 C23 . 1.402(4) ?
N4 H4C . 0.8600 ?
C1 C2 . 1.526(7) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.485(6) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.515(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.471(5) ?
C6 C7 . 1.368(4) ?
C6 C11 . 1.391(4) ?
C7 C8 . 1.396(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.393(5) ?
C9 C10 . 1.386(5) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.381(5) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.475(5) ?
C14 C15 . 1.535(10) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C14' C15' . 1.497(7) ?
C14' H14C . 0.9700 ?
C14' H14D . 0.9700 ?
C15' H15D . 0.9600 ?
C15' H15E . 0.9600 ?
C15' H15F . 0.9600 ?
C16 C17 . 1.533(6) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.496(6) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.515(6) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.488(5) ?
C21 C22 . 1.368(4) ?
C21 C26 . 1.385(4) ?
C22 C23 . 1.403(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.392(4) ?
C24 C25 . 1.388(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.376(5) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.473(5) ?
C29 C30 . 1.546(9) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C29' C30' . 1.509(9) ?
C29' H29C . 0.9700 ?
C29' H29D . 0.9700 ?
C30' H30D . 0.9600 ?
C30' H30E . 0.9600 ?
C30' H30F . 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
C1 C2 C3 C4 175.8(4)
C5 N1 C4 C3 79.9(5)
C12 N1 C4 C3 -99.6(4)
C2 C3 C4 N1 62.6(5)
C12 N1 C5 O1 -179.2(4)
C4 N1 C5 O1 1.2(6)
C12 N1 C5 C6 0.0(4)
C4 N1 C5 C6 -179.5(3)
O1 C5 C6 C7 -0.8(7)
N1 C5 C6 C7 -180.0(3)
O1 C5 C6 C11 179.2(4)
N1 C5 C6 C11 -0.1(4)
C11 C6 C7 C8 -0.2(5)
C5 C6 C7 C8 179.7(3)
C6 C7 C8 C9 -0.3(5)
C6 C7 C8 N2 179.4(3)
C13 N2 C8 C9 -2.8(6)
C13 N2 C8 C7 177.6(3)
C7 C8 C9 C10 0.6(5)
N2 C8 C9 C10 -179.0(3)
C8 C9 C10 C11 -0.3(6)
C9 C10 C11 C6 -0.1(6)
C9 C10 C11 C12 -179.6(4)
C7 C6 C11 C10 0.4(5)
C5 C6 C11 C10 -179.5(3)
C7 C6 C11 C12 180.0(3)
C5 C6 C11 C12 0.0(4)
C5 N1 C12 O2 179.6(4)
C4 N1 C12 O2 -0.8(6)
C5 N1 C12 C11 0.0(4)
C4 N1 C12 C11 179.6(4)
C10 C11 C12 O2 -0.2(7)
C6 C11 C12 O2 -179.6(4)
C10 C11 C12 N1 179.4(4)
C6 C11 C12 N1 0.0(4)
C14 O4 C13 O3 16.0(17)
C14' O4 C13 O3 -7.1(7)
C14 O4 C13 N2 -164.8(16)
C14' O4 C13 N2 172.1(6)
C8 N2 C13 O3 -3.6(7)
C8 N2 C13 O4 177.3(3)
C13 O4 C14 C15 -138(2)
C14' O4 C14 C15 -64(3)
C13 O4 C14' C15' 174.6(9)
C14 O4 C14' C15' 57(3)
C16 C17 C18 C19 -179.4(4)
C27 N3 C19 C18 -104.9(4)
C20 N3 C19 C18 76.9(4)
C17 C18 C19 N3 65.3(4)
C27 N3 C20 O5 179.8(3)
C19 N3 C20 O5 -1.7(6)
C27 N3 C20 C21 -1.0(4)
C19 N3 C20 C21 177.4(3)
O5 C20 C21 C22 2.2(6)
N3 C20 C21 C22 -176.9(3)
O5 C20 C21 C26 -179.5(4)
N3 C20 C21 C26 1.4(4)
C26 C21 C22 C23 0.0(5)
C20 C21 C22 C23 178.1(3)
C28 N4 C23 C24 -1.3(6)
C28 N4 C23 C22 178.5(3)
C21 C22 C23 C24 0.5(5)
C21 C22 C23 N4 -179.3(3)
N4 C23 C24 C25 179.1(3)
C22 C23 C24 C25 -0.8(5)
C23 C24 C25 C26 0.5(5)
C24 C25 C26 C21 0.0(5)
C24 C25 C26 C27 -176.8(4)
C22 C21 C26 C25 -0.2(5)
C20 C21 C26 C25 -178.7(3)
C22 C21 C26 C27 177.2(3)
C20 C21 C26 C27 -1.3(4)
C20 N3 C27 O6 -179.6(3)
C19 N3 C27 O6 1.9(6)
C20 N3 C27 C26 0.3(4)
C19 N3 C27 C26 -178.1(3)
C25 C26 C27 O6 -2.4(7)
C21 C26 C27 O6 -179.5(4)
C25 C26 C27 N3 177.7(4)
C21 C26 C27 N3 0.6(4)
C29 O8 C28 O7 11.5(8)
C29' O8 C28 O7 -10.0(10)
C29 O8 C28 N4 -168.1(7)
C29' O8 C28 N4 170.5(9)
C23 N4 C28 O7 1.0(7)
C23 N4 C28 O8 -179.5(3)
C28 O8 C29 C30 -118.3(12)
C29' O8 C29 C30 -47.6(18)
C28 O8 C29' C30' -174.7(14)
C29 O8 C29' C30' 66(2)
