#------------------------------------------------------------------------------
#$Date: 2015-10-06 14:12:54 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160474 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/41/1534122.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_1534122
loop_
_publ_author_name
'Bharitkar, Yogesh P.'
'Das, Mohua'
'Kumari, Neha'
'Kumari, M. Padma'
'Hazra, Abhijit'
'Bhayye, Sagar S.'
'Natarajan, Ramalingam'
'Shah, Siddharth'
'Chatterjee, Sourav'
'Mondal, Nirup B.'
_publ_section_title
;
 Synthesis of Bis-pyrrolizidine-Fused Dispiro-oxindole Analogues of
 Curcumin via One-Pot Azomethine Ylide Cycloaddition: Experimental and
 Computational Approach toward Regio- and Diastereoselection.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4440
_journal_page_last               4443
_journal_paper_doi               10.1021/acs.orglett.5b02085
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C49 H52 N4 O8, 2(C5 H5 N)'
_chemical_formula_sum            'C59 H63 N6 O8'
_chemical_formula_weight         984.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 120.843(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0623(18)
_cell_length_b                   15.4284(14)
_cell_length_c                   19.2848(17)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.056
_cell_measurement_theta_min      2.365
_cell_volume                     5125.0(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27998
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         1.778
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.8960.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2388
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b02085_si_004.cif
_cod_data_source_block           CL_cy_4Fb_0m_a
_cod_database_code               1534122
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H1(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C1(H1B), C13(H13), C15(H15), C19(H19), C20(H20), C23(H23), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
3.f Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O3(H3)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.43981(11) 0.37466(10) 0.68287(10) 0.0484(5) Uani 1 1 d . . .
H1 H 0.4756 0.3559 0.7256 0.073 Uiso 0.5 1 calc GR . .
O2 O 0.28360(11) 0.35853(11) 0.48799(10) 0.0526(5) Uani 1 1 d . . .
O3 O 0.53838(13) 0.86269(13) 0.58151(12) 0.0668(6) Uani 1 1 d . . .
H3 H 0.5423(17) 0.9172(19) 0.6144(19) 0.100 Uiso 1 1 calc GR . .
O4 O 0.51812(13) 0.71515(13) 0.50616(13) 0.0726(7) Uani 1 1 d . . .
N1 N 0.25026(12) 0.31491(13) 0.58042(12) 0.0447(6) Uani 1 1 d . . .
H1A H 0.2318 0.2645 0.5610 0.054 Uiso 1 1 calc R . .
N2 N 0.23586(12) 0.52332(13) 0.53520(11) 0.0429(6) Uani 1 1 d . . .
C1 C 0.5000 0.5042(2) 0.7500 0.0411(9) Uani 1 2 d S T P
H1B H 0.5000 0.5645 0.7500 0.049 Uiso 1 2 calc RS T P
C2 C 0.44011(15) 0.45917(16) 0.68504(14) 0.0377(6) Uani 1 1 d . . .
C3 C 0.37222(15) 0.50141(15) 0.61308(14) 0.0374(6) Uani 1 1 d . . .
H3A H 0.3785 0.4920 0.5665 0.045 Uiso 1 1 calc R . .
C4 C 0.35805(15) 0.59892(15) 0.61663(14) 0.0374(7) Uani 1 1 d . . .
H4 H 0.3577 0.6093 0.6666 0.045 Uiso 1 1 calc R . .
C5 C 0.27362(15) 0.60937(15) 0.54548(14) 0.0394(7) Uani 1 1 d . . .
H5 H 0.2744 0.6234 0.4963 0.047 Uiso 1 1 calc R . .
C6 C 0.22227(17) 0.67553(17) 0.55618(17) 0.0524(8) Uani 1 1 d . . .
H6A H 0.2538 0.7177 0.5975 0.063 Uiso 1 1 calc R . .
H6B H 0.1888 0.7059 0.5060 0.063 Uiso 1 1 calc R . .
C7 C 0.17467(18) 0.62203(19) 0.58134(17) 0.0620(9) Uani 1 1 d . . .
H7A H 0.1253 0.6496 0.5650 0.074 Uiso 1 1 calc R . .
H7B H 0.2025 0.6129 0.6393 0.074 Uiso 1 1 calc R . .
C8 C 0.16319(17) 0.53705(19) 0.53613(17) 0.0588(8) Uani 1 1 d . . .
H8A H 0.1545 0.4897 0.5636 0.071 Uiso 1 1 calc R . .
H8B H 0.1190 0.5410 0.4815 0.071 Uiso 1 1 calc R . .
C9 C 0.29339(15) 0.45972(15) 0.59277(14) 0.0379(7) Uani 1 1 d . . .
C10 C 0.27615(15) 0.37249(16) 0.54626(16) 0.0417(7) Uani 1 1 d . . .
C11 C 0.25783(15) 0.34911(16) 0.65277(15) 0.0400(7) Uani 1 1 d . . .
C12 C 0.28649(15) 0.43342(16) 0.66506(14) 0.0380(7) Uani 1 1 d . . .
C13 C 0.30328(15) 0.47674(16) 0.73502(15) 0.0444(7) Uani 1 1 d . . .
H13 H 0.3232 0.5327 0.7441 0.053 Uiso 1 1 calc R . .
C14 C 0.29042(16) 0.43669(18) 0.79190(15) 0.0477(7) Uani 1 1 d . . .
C15 C 0.25928(17) 0.35333(18) 0.77529(16) 0.0546(8) Uani 1 1 d . . .
H15 H 0.2497 0.3271 0.8128 0.065 Uiso 1 1 calc R . .
C16 C 0.24162(16) 0.30679(17) 0.70588(16) 0.0468(7) Uani 1 1 d . . .
C17 C 0.20616(19) 0.21699(18) 0.68924(17) 0.0661(9) Uani 1 1 d . . .
H17A H 0.1688 0.2113 0.6327 0.099 Uiso 1 1 calc GR . .
H17B H 0.1810 0.2084 0.7197 0.099 Uiso 1 1 calc GR . .
H17C H 0.2462 0.1744 0.7048 0.099 Uiso 1 1 calc GR . .
C18 C 0.41229(15) 0.66499(16) 0.61325(14) 0.0383(6) Uani 1 1 d . . .
C19 C 0.42609(15) 0.74295(16) 0.65403(14) 0.0457(7) Uani 1 1 d . . .
H19 H 0.4071 0.7513 0.6885 0.055 Uiso 1 1 calc R . .
C20 C 0.46820(16) 0.80951(17) 0.64432(16) 0.0500(8) Uani 1 1 d . . .
H20 H 0.4760 0.8615 0.6719 0.060 Uiso 1 1 calc R . .
C21 C 0.49805(16) 0.79928(17) 0.59473(16) 0.0474(7) Uani 1 1 d . . .
C22 C 0.48592(16) 0.71996(18) 0.55422(15) 0.0477(7) Uani 1 1 d . . .
C23 C 0.44371(16) 0.65426(17) 0.56359(15) 0.0468(7) Uani 1 1 d . . .
H23 H 0.4362 0.6021 0.5363 0.056 Uiso 1 1 calc R . .
C24 C 0.5096(2) 0.6378(2) 0.4642(2) 0.0883(12) Uani 1 1 d . . .
H24A H 0.4562 0.6306 0.4226 0.132 Uiso 1 1 calc GR . .
H24B H 0.5255 0.5898 0.5010 0.132 Uiso 1 1 calc GR . .
H24C H 0.5413 0.6401 0.4401 0.132 Uiso 1 1 calc GR . .
C25 C 0.30995(19) 0.48271(18) 0.86943(15) 0.0660(9) Uani 1 1 d . . .
H25A H 0.3622 0.5040 0.8952 0.099 Uiso 1 1 calc GR . .
H25B H 0.3051 0.4429 0.9049 0.099 Uiso 1 1 calc GR . .
H25C H 0.2749 0.5304 0.8574 0.099 Uiso 1 1 calc GR . .
N3 N 0.55734(18) 1.01113(19) 0.6709(2) 0.0791(9) Uani 1 1 d . . .
C26 C 0.5969(2) 1.0065(3) 0.7506(3) 0.0880(11) Uani 1 1 d . . .
H26 H 0.6129 0.9521 0.7743 0.106 Uiso 1 1 calc R . .
C27 C 0.6158(2) 1.0773(4) 0.8003(3) 0.1042(14) Uani 1 1 d . . .
H27 H 0.6428 1.0705 0.8561 0.125 Uiso 1 1 calc R . .
C28 C 0.5945(3) 1.1576(4) 0.7667(4) 0.1221(19) Uani 1 1 d . . .
H28 H 0.6079 1.2068 0.7990 0.147 Uiso 1 1 calc R . .
C29 C 0.5538(3) 1.1643(3) 0.6857(4) 0.1166(16) Uani 1 1 d . . .
H29 H 0.5379 1.2184 0.6614 0.140 Uiso 1 1 calc R . .
C30 C 0.5354(2) 1.0903(3) 0.6385(3) 0.0940(12) Uani 1 1 d . . .
H30 H 0.5069 1.0958 0.5826 0.113 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
C2 O1 H1 109.5 . .
C21 O3 H3 109.5 . .
C22 O4 C24 118.3(2) . .
C10 N1 H1A 124.5 . .
C10 N1 C11 110.9(2) . .
C11 N1 H1A 124.5 . .
C8 N2 C5 107.9(2) . .
C8 N2 C9 118.5(2) . .
C9 N2 C5 109.95(19) . .
C2 C1 H1B 119.8 . .
C2 C1 H1B 119.8 2_656 .
C2 C1 C2 120.3(3) . 2_656
O1 C2 C1 120.9(2) . .
O1 C2 C3 114.6(2) . .
C1 C2 C3 124.5(2) . .
C2 C3 H3A 107.4 . .
C2 C3 C4 118.8(2) . .
C2 C3 C9 112.0(2) . .
C4 C3 H3A 107.4 . .
C4 C3 C9 103.2(2) . .
C9 C3 H3A 107.4 . .
C3 C4 H4 107.4 . .
C3 C4 C5 101.86(19) . .
C5 C4 H4 107.4 . .
C18 C4 C3 120.1(2) . .
C18 C4 H4 107.4 . .
C18 C4 C5 112.04(19) . .
N2 C5 C4 106.01(18) . .
N2 C5 H5 109.1 . .
N2 C5 C6 106.2(2) . .
C4 C5 H5 109.1 . .
C6 C5 C4 117.0(2) . .
C6 C5 H5 109.1 . .
C5 C6 H6A 110.8 . .
C5 C6 H6B 110.8 . .
H6A C6 H6B 108.9 . .
C7 C6 C5 104.9(2) . .
C7 C6 H6A 110.8 . .
C7 C6 H6B 110.8 . .
C6 C7 H7A 111.2 . .
C6 C7 H7B 111.2 . .
C6 C7 C8 102.7(2) . .
H7A C7 H7B 109.1 . .
C8 C7 H7A 111.2 . .
C8 C7 H7B 111.2 . .
N2 C8 C7 105.6(2) . .
N2 C8 H8A 110.6 . .
N2 C8 H8B 110.6 . .
C7 C8 H8A 110.6 . .
C7 C8 H8B 110.6 . .
H8A C8 H8B 108.8 . .
N2 C9 C3 102.37(19) . .
N2 C9 C10 106.40(19) . .
N2 C9 C12 117.3(2) . .
C10 C9 C3 113.5(2) . .
C12 C9 C3 115.8(2) . .
C12 C9 C10 101.50(19) . .
O2 C10 N1 125.9(2) . .
O2 C10 C9 125.8(2) . .
N1 C10 C9 108.3(2) . .
C12 C11 N1 109.9(2) . .
C16 C11 N1 127.0(2) . .
C16 C11 C12 123.1(2) . .
C11 C12 C9 108.4(2) . .
C13 C12 C9 132.2(2) . .
C13 C12 C11 119.3(2) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.2(2) . .
C14 C13 H13 119.9 . .
C13 C14 C25 120.7(3) . .
C15 C14 C13 118.1(2) . .
C15 C14 C25 121.2(2) . .
C14 C15 H15 118.0 . .
C14 C15 C16 124.0(2) . .
C16 C15 H15 118.0 . .
C11 C16 C15 115.2(2) . .
C11 C16 C17 122.5(2) . .
C15 C16 C17 122.3(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C4 119.9(2) . .
C19 C18 C23 117.5(2) . .
C23 C18 C4 122.3(2) . .
C18 C19 H19 119.4 . .
C18 C19 C20 121.3(2) . .
C20 C19 H19 119.4 . .
C19 C20 H20 119.4 . .
C21 C20 C19 121.1(2) . .
C21 C20 H20 119.4 . .
O3 C21 C20 123.8(2) . .
O3 C21 C22 117.9(2) . .
C20 C21 C22 118.3(2) . .
O4 C22 C21 114.5(2) . .
O4 C22 C23 125.1(2) . .
C23 C22 C21 120.4(2) . .
C18 C23 H23 119.3 . .
C22 C23 C18 121.4(2) . .
C22 C23 H23 119.3 . .
O4 C24 H24A 109.5 . .
O4 C24 H24B 109.5 . .
O4 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C25 H25A 109.5 . .
C14 C25 H25B 109.5 . .
C14 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C26 N3 C30 116.7(3) . .
N3 C26 H26 118.2 . .
N3 C26 C27 123.7(4) . .
C27 C26 H26 118.2 . .
C26 C27 H27 120.5 . .
C28 C27 C26 119.0(4) . .
C28 C27 H27 120.5 . .
C27 C28 H28 120.7 . .
C29 C28 C27 118.5(5) . .
C29 C28 H28 120.7 . .
C28 C29 H29 120.1 . .
C28 C29 C30 119.9(5) . .
C30 C29 H29 120.1 . .
N3 C30 C29 122.1(4) . .
N3 C30 H30 118.9 . .
C29 C30 H30 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1 0.8200 .
O1 C2 1.304(3) .
O2 C10 1.226(3) .
O3 H3 1.03(3) .
O3 C21 1.374(3) .
O4 C22 1.377(3) .
O4 C24 1.402(3) .
N1 H1A 0.8600 .
N1 C10 1.358(3) .
N1 C11 1.425(3) .
N2 C5 1.491(3) .
N2 C8 1.482(3) .
N2 C9 1.488(3) .
C1 H1B 0.9300 .
C1 C2 1.397(3) 2_656
C1 C2 1.397(3) .
C2 C3 1.506(3) .
C3 H3A 0.9800 .
C3 C4 1.539(3) .
C3 C9 1.560(3) .
C4 H4 0.9800 .
C4 C5 1.548(3) .
C4 C18 1.517(3) .
C5 H5 0.9800 .
C5 C6 1.537(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.518(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.525(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.555(3) .
C9 C12 1.525(3) .
C11 C12 1.392(3) .
C11 C16 1.387(3) .
C12 C13 1.384(3) .
C13 H13 0.9300 .
C13 C14 1.393(3) .
C14 C15 1.393(4) .
C14 C25 1.514(3) .
C15 H15 0.9300 .
C15 C16 1.395(3) .
C16 C17 1.515(4) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.385(3) .
C18 C23 1.400(3) .
C19 H19 0.9300 .
C19 C20 1.402(3) .
C20 H20 0.9300 .
C20 C21 1.373(3) .
C21 C22 1.404(4) .
C22 C23 1.391(3) .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
N3 C26 1.321(4) .
N3 C30 1.339(4) .
C26 H26 0.9300 .
C26 C27 1.373(5) .
C27 H27 0.9300 .
C27 C28 1.362(6) .
C28 H28 0.9300 .
C28 C29 1.344(6) .
C29 H29 0.9300 .
C29 C30 1.387(5) .
C30 H30 0.9300 .
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
O1 C2 C3 C4 168.3(2) .
O1 C2 C3 C9 48.1(3) .
O3 C21 C22 O4 1.1(4) .
O3 C21 C22 C23 -178.3(2) .
O4 C22 C23 C18 -179.4(2) .
N1 C11 C12 C9 4.1(3) .
N1 C11 C12 C13 -175.6(2) .
N1 C11 C16 C15 175.7(2) .
N1 C11 C16 C17 -5.2(4) .
N2 C5 C6 C7 19.7(3) .
N2 C9 C10 O2 65.6(3) .
N2 C9 C10 N1 -113.4(2) .
N2 C9 C12 C11 107.2(2) .
N2 C9 C12 C13 -73.1(4) .
C1 C2 C3 C4 -12.0(3) .
C1 C2 C3 C9 -132.2(2) .
C2 C1 C2 O1 -1.55(16) 2_656
C2 C1 C2 C3 178.7(3) 2_656
C2 C3 C4 C5 -164.2(2) .
C2 C3 C4 C18 71.4(3) .
C2 C3 C9 N2 166.87(19) .
C2 C3 C9 C10 -78.9(3) .
C2 C3 C9 C12 38.0(3) .
C3 C4 C5 N2 26.7(2) .
C3 C4 C5 C6 144.9(2) .
C3 C4 C18 C19 -148.0(2) .
C3 C4 C18 C23 38.4(3) .
C3 C9 C10 O2 -46.2(3) .
C3 C9 C10 N1 134.8(2) .
C3 C9 C12 C11 -131.6(2) .
C3 C9 C12 C13 48.1(4) .
C4 C3 C9 N2 37.9(2) .
C4 C3 C9 C10 152.14(19) .
C4 C3 C9 C12 -91.0(2) .
C4 C5 C6 C7 -98.4(3) .
C4 C18 C19 C20 -172.2(2) .
C4 C18 C23 C22 172.4(2) .
C5 N2 C8 C7 -23.4(3) .
C5 N2 C9 C3 -21.5(2) .
C5 N2 C9 C10 -140.8(2) .
C5 N2 C9 C12 106.5(2) .
C5 C4 C18 C19 92.5(3) .
C5 C4 C18 C23 -81.0(3) .
C5 C6 C7 C8 -33.2(3) .
C6 C7 C8 N2 35.1(3) .
C8 N2 C5 C4 127.4(2) .
C8 N2 C5 C6 2.3(3) .
C8 N2 C9 C3 -146.1(2) .
C8 N2 C9 C10 94.5(2) .
C8 N2 C9 C12 -18.1(3) .
C9 N2 C5 C4 -3.1(3) .
C9 N2 C5 C6 -128.3(2) .
C9 N2 C8 C7 102.3(2) .
C9 C3 C4 C5 -39.6(2) .
C9 C3 C4 C18 -164.0(2) .
C9 C12 C13 C14 179.4(3) .
C10 N1 C11 C12 2.6(3) .
C10 N1 C11 C16 -175.9(3) .
C10 C9 C12 C11 -8.2(3) .
C10 C9 C12 C13 171.5(3) .
C11 N1 C10 O2 172.9(2) .
C11 N1 C10 C9 -8.1(3) .
C11 C12 C13 C14 -1.0(4) .
C12 C9 C10 O2 -171.2(3) .
C12 C9 C10 N1 9.8(3) .
C12 C11 C16 C15 -2.7(4) .
C12 C11 C16 C17 176.4(3) .
C12 C13 C14 C15 -1.1(4) .
C12 C13 C14 C25 178.8(3) .
C13 C14 C15 C16 1.3(4) .
C14 C15 C16 C11 0.5(4) .
C14 C15 C16 C17 -178.6(3) .
C16 C11 C12 C9 -177.2(2) .
C16 C11 C12 C13 3.0(4) .
C18 C4 C5 N2 156.38(19) .
C18 C4 C5 C6 -85.4(3) .
C18 C19 C20 C21 -0.8(4) .
C19 C18 C23 C22 -1.2(4) .
C19 C20 C21 O3 178.6(2) .
C19 C20 C21 C22 -0.5(4) .
C20 C21 C22 O4 -179.7(2) .
C20 C21 C22 C23 0.9(4) .
C21 C22 C23 C18 0.0(4) .
C23 C18 C19 C20 1.6(4) .
C24 O4 C22 C21 179.3(3) .
C24 O4 C22 C23 -1.4(4) .
C25 C14 C15 C16 -178.6(3) .
N3 C26 C27 C28 -1.5(6) .
C26 N3 C30 C29 0.8(5) .
C26 C27 C28 C29 1.8(7) .
C27 C28 C29 C30 -0.9(7) .
C28 C29 C30 N3 -0.4(7) .
C30 N3 C26 C27 0.2(5) .
