#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023438.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_4023438
loop_
_publ_author_name
'Shin-ichiro Kato'
'Yasuhiro Nonaka'
'Toshiaki Shimasaki'
'Kenta Goto'
'Teruo Shinmyozu'
_publ_section_title
;
 Novel Pyromellitic Diimide-Based Macrocycle with a Linear
 π-Electronic System and Bis(phenylethynyl)pyromellitic Diimide:
 Syntheses, Structures, Photophysical Properties, and Redox
 Characteristics
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4063
_journal_page_last               4075
_journal_paper_doi               10.1021/jo800283r
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C76 H66 N4 O10'
_chemical_formula_weight         1195.33
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.585(9)
_cell_angle_beta                 105.107(9)
_cell_angle_gamma                102.001(7)
_cell_formula_units_Z            1
_cell_length_a                   10.3736(16)
_cell_length_b                   11.7914(17)
_cell_length_c                   13.109(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1505.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25407
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            ornage
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0440
_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)+(0.0669P)²+0.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                5718
_reflns_number_total             6882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800283r-File004.cif
_cod_data_source_block           dimethoxybenzene
_cod_database_code               4023438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.68307(12) 0.35504(10) -0.08010(9) 0.0189(2) Uani 1 1 d . . .
C2 C 0.62362(12) 0.23861(10) -0.14420(10) 0.0214(2) Uani 1 1 d . . .
O1 O 0.53297(9) 0.16026(8) -0.13500(8) 0.0286(2) Uani 1 1 d . . .
N1 N 0.69479(11) 0.23667(9) -0.22073(8) 0.0228(2) Uani 1 1 d . . .
C3 C 0.79472(12) 0.33847(11) -0.21113(9) 0.0210(2) Uani 1 1 d . . .
O2 O 0.87174(10) 0.35763(8) -0.26692(7) 0.0292(2) Uani 1 1 d . . .
C4 C 0.78490(11) 0.41524(10) -0.12119(9) 0.0182(2) Uani 1 1 d . . .
C5 C 0.86015(11) 0.52923(10) -0.08135(9) 0.0176(2) Uani 1 1 d . . .
C6 C 0.82180(11) 0.57647(10) 0.00337(9) 0.0174(2) Uani 1 1 d . . .
C7 C 0.87786(12) 0.69378(10) 0.06572(9) 0.0188(2) Uani 1 1 d . . .
O3 O 0.97397(9) 0.76951(8) 0.06064(7) 0.0263(2) Uani 1 1 d . . .
N2 N 0.79737(10) 0.70010(9) 0.13471(8) 0.0198(2) Uani 1 1 d . A .
C8 C 0.70003(12) 0.59697(10) 0.12746(9) 0.0184(2) Uani 1 1 d . . .
O4 O 0.61774(9) 0.57987(8) 0.17857(7) 0.0239(2) Uani 1 1 d . . .
C9 C 0.71843(11) 0.51673(10) 0.04323(9) 0.0174(2) Uani 1 1 d . . .
C10 C 0.64531(11) 0.40229(10) 0.00463(9) 0.0181(2) Uani 1 1 d . . .
C11 C 0.96275(12) 0.59131(10) -0.12515(9) 0.0192(2) Uani 1 1 d . . .
C12 C 1.04756(12) 0.64415(10) -0.16318(9) 0.0202(2) Uani 1 1 d . . .
C13 C 1.14906(12) 0.70785(10) -0.20792(9) 0.0194(2) Uani 1 1 d . . .
C14 C 1.19950(13) 0.82796(11) -0.17925(11) 0.0258(3) Uani 1 1 d . . .
H1 H 1.1650 0.8675 -0.1312 0.031 Uiso 1 1 calc R . .
C15 C 1.29986(14) 0.88926(12) -0.22109(11) 0.0300(3) Uani 1 1 d . . .
H2 H 1.3341 0.9707 -0.2016 0.036 Uiso 1 1 calc R . .
C16 C 1.35000(13) 0.83186(12) -0.29106(11) 0.0280(3) Uani 1 1 d . . .
H3 H 1.4188 0.8741 -0.3193 0.034 Uiso 1 1 calc R . .
C17 C 1.30079(13) 0.71338(12) -0.32024(10) 0.0266(3) Uani 1 1 d . . .
H4 H 1.3355 0.6747 -0.3687 0.032 Uiso 1 1 calc R . .
C18 C 1.20070(12) 0.65078(11) -0.27889(10) 0.0222(2) Uani 1 1 d . . .
H5 H 1.1673 0.5693 -0.2987 0.027 Uiso 1 1 calc R . .
C19 C 0.54246(12) 0.33782(10) 0.04615(9) 0.0197(2) Uani 1 1 d . . .
C20 C 0.45665(12) 0.27577(11) 0.07684(9) 0.0207(2) Uani 1 1 d . . .
C21 C 0.34946(12) 0.19915(11) 0.10636(9) 0.0204(2) Uani 1 1 d . . .
C22 C 0.28874(13) 0.23778(11) 0.18066(10) 0.0240(3) Uani 1 1 d . . .
H6 H 0.3223 0.3146 0.2159 0.029 Uiso 1 1 calc R . .
C23 C 0.17907(13) 0.16322(13) 0.20258(10) 0.0281(3) Uani 1 1 d . . .
H7 H 0.1372 0.1893 0.2528 0.034 Uiso 1 1 calc R . .
C24 C 0.13053(14) 0.05118(13) 0.15164(11) 0.0314(3) Uani 1 1 d . . .
H8 H 0.0539 0.0013 0.1657 0.038 Uiso 1 1 calc R . .
C25 C 0.19302(14) 0.01117(12) 0.08019(12) 0.0322(3) Uani 1 1 d . . .
H9 H 0.1608 -0.0665 0.0469 0.039 Uiso 1 1 calc R . .
C26 C 0.30242(14) 0.08452(11) 0.05742(11) 0.0270(3) Uani 1 1 d . . .
H10 H 0.3455 0.0571 0.0087 0.032 Uiso 1 1 calc R . .
C27 C 0.81056(14) 0.80527(12) 0.20341(11) 0.0303(3) Uani 1 1 d . . .
H11 H 0.7196 0.8129 0.2097 0.036 Uiso 0.495(3) 1 calc PR A 1
H12 H 0.8521 0.8754 0.1743 0.036 Uiso 0.495(3) 1 calc PR A 1
H13 H 0.8045 0.8699 0.1580 0.036 Uiso 0.505(3) 1 calc PR A 2
H14 H 0.7297 0.7933 0.2318 0.036 Uiso 0.505(3) 1 calc PR A 2
C28 C 0.9106(3) 0.7905(4) 0.3203(3) 0.0243(6) Uani 0.495(3) 1 d P A 1
H15 H 0.8590 0.7322 0.3557 0.029 Uiso 0.495(3) 1 calc PR A 1
H16 H 0.9900 0.7617 0.3103 0.029 Uiso 0.495(3) 1 calc PR A 1
C29 C 0.9611(3) 0.9055(2) 0.3900(2) 0.0315(7) Uani 0.505(3) 1 d P A 1
H17 H 0.8818 0.9307 0.4045 0.038 Uiso 0.505(3) 1 calc PR A 1
H18 H 1.0051 0.9653 0.3515 0.038 Uiso 0.505(3) 1 calc PR A 1
C30 C 1.0630(3) 0.8977(3) 0.4947(2) 0.0440(9) Uani 0.505(3) 1 d P A 1
H19 H 1.0934 0.9741 0.5367 0.066 Uiso 0.505(3) 1 calc PR A 1
H20 H 1.1423 0.8736 0.4808 0.066 Uiso 0.505(3) 1 calc PR A 1
H21 H 1.0191 0.8403 0.5342 0.066 Uiso 0.505(3) 1 calc PR A 1
C31 C 0.9287(3) 0.8435(3) 0.2906(3) 0.0259(6) Uani 0.505(3) 1 d P A 2
H22 H 0.9349 0.9250 0.3169 0.031 Uiso 0.505(3) 1 calc PR A 2
H23 H 1.0117 0.8412 0.2674 0.031 Uiso 0.505(3) 1 calc PR A 2
C32 C 0.9222(3) 0.7667(3) 0.3789(3) 0.0334(7) Uani 0.495(3) 1 d P A 2
H24 H 0.9115 0.6847 0.3515 0.040 Uiso 0.495(3) 1 calc PR A 2
H25 H 0.8414 0.7718 0.4041 0.040 Uiso 0.495(3) 1 calc PR A 2
C33 C 1.0527(4) 0.8037(3) 0.4721(2) 0.0440(9) Uani 0.495(3) 1 d P A 2
H26 H 1.0461 0.7526 0.5283 0.066 Uiso 0.495(3) 1 calc PR A 2
H27 H 1.0627 0.8845 0.4999 0.066 Uiso 0.495(3) 1 calc PR A 2
H28 H 1.1327 0.7975 0.4474 0.066 Uiso 0.495(3) 1 calc PR A 2
C34 C 0.67002(14) 0.13854(11) -0.30106(10) 0.0269(3) Uani 1 1 d . . .
H29 H 0.6217 0.0672 -0.2777 0.032 Uiso 1 1 calc R . .
H30 H 0.7592 0.1257 -0.3071 0.032 Uiso 1 1 calc R . .
C35 C 0.58529(14) 0.15805(12) -0.40962(10) 0.0279(3) Uani 1 1 d . . .
H31 H 0.6296 0.2333 -0.4295 0.033 Uiso 1 1 calc R . .
H32 H 0.5859 0.0957 -0.4626 0.033 Uiso 1 1 calc R . .
C36 C 0.43732(15) 0.15937(12) -0.41545(11) 0.0308(3) Uani 1 1 d . . .
H33 H 0.4356 0.2251 -0.3665 0.037 Uiso 1 1 calc R . .
H34 H 0.3936 0.0862 -0.3919 0.037 Uiso 1 1 calc R . .
C37 C 0.35585(18) 0.17158(14) -0.52752(12) 0.0399(4) Uani 1 1 d . . .
H35 H 0.3995 0.2435 -0.5514 0.060 Uiso 1 1 calc R . .
H36 H 0.2620 0.1745 -0.5278 0.060 Uiso 1 1 calc R . .
H37 H 0.3536 0.1046 -0.5755 0.060 Uiso 1 1 calc R . .
C38 C 0.8736(2) 0.5632(2) 0.55162(16) 0.0638(6) Uani 1 1 d . . .
H38 H 0.8726 0.6243 0.6045 0.096 Uiso 1 1 calc R . .
H39 H 0.9561 0.5857 0.5272 0.096 Uiso 1 1 calc R . .
H40 H 0.8736 0.4897 0.5837 0.096 Uiso 1 1 calc R . .
O5 O 0.75526(12) 0.54869(11) 0.46382(9) 0.0446(3) Uani 1 1 d . . .
C39 C 0.63053(16) 0.52362(12) 0.48525(11) 0.0324(3) Uani 1 1 d . . .
C40 C 0.51618(16) 0.51636(12) 0.39975(11) 0.0323(3) Uani 1 1 d . . .
H41 H 0.5273 0.5273 0.3309 0.039 Uiso 1 1 calc R . .
C41 C 0.38612(16) 0.49322(12) 0.41413(11) 0.0326(3) Uani 1 1 d . . .
H42 H 0.3083 0.4888 0.3554 0.039 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
_geom_angle_publ_flag
C4 C1 C10 123.18(11) . . ?
C4 C1 C2 107.98(10) . . ?
C10 C1 C2 128.81(11) . . ?
O1 C2 N1 125.06(11) . . ?
O1 C2 C1 129.26(12) . . ?
N1 C2 C1 105.68(10) . . ?
C3 N1 C2 112.25(10) . . ?
C3 N1 C34 123.36(11) . . ?
C2 N1 C34 124.39(10) . . ?
O2 C3 N1 125.11(12) . . ?
O2 C3 C4 128.77(11) . . ?
N1 C3 C4 106.12(10) . . ?
C1 C4 C5 123.18(11) . . ?
C1 C4 C3 107.96(10) . . ?
C5 C4 C3 128.86(11) . . ?
C6 C5 C4 113.51(10) . . ?
C6 C5 C11 123.58(10) . . ?
C4 C5 C11 122.89(11) . . ?
C9 C6 C5 123.19(10) . . ?
C9 C6 C7 107.79(10) . . ?
C5 C6 C7 129.02(10) . . ?
O3 C7 N2 125.28(11) . . ?
O3 C7 C6 128.82(11) . . ?
N2 C7 C6 105.90(9) . . ?
C7 N2 C8 112.43(10) . . ?
C7 N2 C27 123.33(10) . . ?
C8 N2 C27 124.19(10) . . ?
O4 C8 N2 125.54(11) . . ?
O4 C8 C9 128.80(11) . . ?
N2 C8 C9 105.65(10) . . ?
C6 C9 C10 123.16(11) . . ?
C6 C9 C8 108.08(10) . . ?
C10 C9 C8 128.73(11) . . ?
C1 C10 C9 113.76(10) . . ?
C1 C10 C19 121.88(11) . . ?
C9 C10 C19 124.36(11) . . ?
C12 C11 C5 178.97(13) . . ?
C11 C12 C13 179.58(13) . . ?
C18 C13 C14 119.38(11) . . ?
C18 C13 C12 120.56(11) . . ?
C14 C13 C12 120.05(11) . . ?
C15 C14 C13 120.01(12) . . ?
C15 C14 H1 120.0 . . ?
C13 C14 H1 120.0 . . ?
C16 C15 C14 120.03(12) . . ?
C16 C15 H2 120.0 . . ?
C14 C15 H2 120.0 . . ?
C15 C16 C17 120.53(12) . . ?
C15 C16 H3 119.7 . . ?
C17 C16 H3 119.7 . . ?
C16 C17 C18 120.14(12) . . ?
C16 C17 H4 119.9 . . ?
C18 C17 H4 119.9 . . ?
C17 C18 C13 119.91(12) . . ?
C17 C18 H5 120.0 . . ?
C13 C18 H5 120.0 . . ?
C20 C19 C10 174.82(13) . . ?
C19 C20 C21 176.25(12) . . ?
C22 C21 C26 119.82(11) . . ?
C22 C21 C20 121.08(11) . . ?
C26 C21 C20 119.07(11) . . ?
C23 C22 C21 119.58(12) . . ?
C23 C22 H6 120.2 . . ?
C21 C22 H6 120.2 . . ?
C24 C23 C22 120.28(12) . . ?
C24 C23 H7 119.9 . . ?
C22 C23 H7 119.9 . . ?
C23 C24 C25 120.40(12) . . ?
C23 C24 H8 119.8 . . ?
C25 C24 H8 119.8 . . ?
C26 C25 C24 119.99(13) . . ?
C26 C25 H9 120.0 . . ?
C24 C25 H9 120.0 . . ?
C25 C26 C21 119.87(12) . . ?
C25 C26 H10 120.1 . . ?
C21 C26 H10 120.1 . . ?
C31 C27 N2 119.44(16) . . ?
C31 C27 C28 27.63(14) . . ?
N2 C27 C28 106.05(15) . . ?
C31 C27 H11 120.3 . . ?
N2 C27 H11 110.5 . . ?
C28 C27 H11 110.5 . . ?
C31 C27 H12 82.9 . . ?
N2 C27 H12 110.5 . . ?
C28 C27 H12 110.5 . . ?
H11 C27 H12 108.7 . . ?
C31 C27 H13 107.5 . . ?
N2 C27 H13 107.5 . . ?
C28 C27 H13 134.6 . . ?
H11 C27 H13 85.1 . . ?
H12 C27 H13 27.7 . . ?
C31 C27 H14 107.5 . . ?
N2 C27 H14 107.5 . . ?
C28 C27 H14 91.0 . . ?
H11 C27 H14 22.5 . . ?
H12 C27 H14 128.1 . . ?
H13 C27 H14 107.0 . . ?
C29 C28 C27 110.9(3) . . ?
C29 C28 H15 109.5 . . ?
C27 C28 H15 109.5 . . ?
C29 C28 H16 109.5 . . ?
C27 C28 H16 109.5 . . ?
H15 C28 H16 108.1 . . ?
C28 C29 C30 112.4(3) . . ?
C28 C29 H17 109.1 . . ?
C30 C29 H17 109.1 . . ?
C28 C29 H18 109.1 . . ?
C30 C29 H18 109.1 . . ?
H17 C29 H18 107.9 . . ?
C29 C30 H19 109.5 . . ?
C29 C30 H20 109.5 . . ?
H19 C30 H20 109.5 . . ?
C29 C30 H21 109.5 . . ?
H19 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
C27 C31 C32 110.4(3) . . ?
C27 C31 H22 109.6 . . ?
C32 C31 H22 109.6 . . ?
C27 C31 H23 109.6 . . ?
C32 C31 H23 109.6 . . ?
H22 C31 H23 108.1 . . ?
C31 C32 C33 111.0(3) . . ?
C31 C32 H24 109.4 . . ?
C33 C32 H24 109.4 . . ?
C31 C32 H25 109.4 . . ?
C33 C32 H25 109.4 . . ?
H24 C32 H25 108.0 . . ?
C32 C33 H26 109.5 . . ?
C32 C33 H27 109.5 . . ?
H26 C33 H27 109.5 . . ?
C32 C33 H28 109.5 . . ?
H26 C33 H28 109.5 . . ?
H27 C33 H28 109.5 . . ?
N1 C34 C35 112.73(11) . . ?
N1 C34 H29 109.0 . . ?
C35 C34 H29 109.0 . . ?
N1 C34 H30 109.0 . . ?
C35 C34 H30 109.0 . . ?
H29 C34 H30 107.8 . . ?
C36 C35 C34 114.34(11) . . ?
C36 C35 H31 108.7 . . ?
C34 C35 H31 108.7 . . ?
C36 C35 H32 108.7 . . ?
C34 C35 H32 108.7 . . ?
H31 C35 H32 107.6 . . ?
C35 C36 C37 111.75(12) . . ?
C35 C36 H33 109.3 . . ?
C37 C36 H33 109.3 . . ?
C35 C36 H34 109.3 . . ?
C37 C36 H34 109.3 . . ?
H33 C36 H34 107.9 . . ?
C36 C37 H35 109.5 . . ?
C36 C37 H36 109.5 . . ?
H35 C37 H36 109.5 . . ?
C36 C37 H37 109.5 . . ?
H35 C37 H37 109.5 . . ?
H36 C37 H37 109.5 . . ?
O5 C38 H38 109.5 . . ?
O5 C38 H39 109.5 . . ?
H38 C38 H39 109.5 . . ?
O5 C38 H40 109.5 . . ?
H38 C38 H40 109.5 . . ?
H39 C38 H40 109.5 . . ?
C39 O5 C38 116.94(13) . . ?
O5 C39 C40 116.35(13) . . ?
O5 C39 C41 123.98(14) . 2_666 ?
C40 C39 C41 119.67(14) . 2_666 ?
C41 C40 C39 120.41(13) . . ?
C41 C40 H41 119.8 . . ?
C39 C40 H41 119.8 . . ?
C40 C41 C39 119.92(14) . 2_666 ?
C40 C41 H42 120.0 . . ?
C39 C41 H42 120.0 2_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.3890(16) . ?
C1 C10 1.3998(17) . ?
C1 C2 1.4984(16) . ?
C2 O1 1.2083(15) . ?
C2 N1 1.3940(16) . ?
N1 C3 1.3900(16) . ?
N1 C34 1.4627(16) . ?
C3 O2 1.2119(15) . ?
C3 C4 1.4915(16) . ?
C4 C5 1.4059(16) . ?
C5 C6 1.4029(16) . ?
C5 C11 1.4251(15) . ?
C6 C9 1.3894(15) . ?
C6 C7 1.4952(16) . ?
C7 O3 1.2106(14) . ?
C7 N2 1.3907(15) . ?
N2 C8 1.3916(15) . ?
N2 C27 1.4601(16) . ?
C8 O4 1.2070(14) . ?
C8 C9 1.4972(16) . ?
C9 C10 1.4017(16) . ?
C10 C19 1.4195(16) . ?
C11 C12 1.1998(17) . ?
C12 C13 1.4316(16) . ?
C13 C18 1.3996(17) . ?
C13 C14 1.4008(17) . ?
C14 C15 1.3884(18) . ?
C14 H1 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H2 0.9500 . ?
C16 C17 1.383(2) . ?
C16 H3 0.9500 . ?
C17 C18 1.3883(17) . ?
C17 H4 0.9500 . ?
C18 H5 0.9500 . ?
C19 C20 1.1966(17) . ?
C20 C21 1.4285(16) . ?
C21 C22 1.3970(18) . ?
C21 C26 1.4004(18) . ?
C22 C23 1.3882(17) . ?
C22 H6 0.9500 . ?
C23 C24 1.383(2) . ?
C23 H7 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H8 0.9500 . ?
C25 C26 1.3845(18) . ?
C25 H9 0.9500 . ?
C26 H10 0.9500 . ?
C27 C31 1.416(3) . ?
C27 C28 1.651(4) . ?
C27 H11 0.9900 . ?
C27 H12 0.9900 . ?
C27 H13 0.9900 . ?
C27 H14 0.9900 . ?
C28 C29 1.514(4) . ?
C28 H15 0.9900 . ?
C28 H16 0.9900 . ?
C29 C30 1.519(4) . ?
C29 H17 0.9900 . ?
C29 H18 0.9900 . ?
C30 H19 0.9800 . ?
C30 H20 0.9800 . ?
C30 H21 0.9800 . ?
C31 C32 1.507(5) . ?
C31 H22 0.9900 . ?
C31 H23 0.9900 . ?
C32 C33 1.536(5) . ?
C32 H24 0.9900 . ?
C32 H25 0.9900 . ?
C33 H26 0.9800 . ?
C33 H27 0.9800 . ?
C33 H28 0.9800 . ?
C34 C35 1.5207(19) . ?
C34 H29 0.9900 . ?
C34 H30 0.9900 . ?
C35 C36 1.520(2) . ?
C35 H31 0.9900 . ?
C35 H32 0.9900 . ?
C36 C37 1.5218(19) . ?
C36 H33 0.9900 . ?
C36 H34 0.9900 . ?
C37 H35 0.9800 . ?
C37 H36 0.9800 . ?
C37 H37 0.9800 . ?
C38 O5 1.421(2) . ?
C38 H38 0.9800 . ?
C38 H39 0.9800 . ?
C38 H40 0.9800 . ?
O5 C39 1.3705(19) . ?
C39 C40 1.388(2) . ?
C39 C41 1.392(2) 2_666 ?
C40 C41 1.384(2) . ?
C40 H41 0.9500 . ?
C41 C39 1.392(2) 2_666 ?
C41 H42 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 O1 -179.78(12) . . . . ?
C10 C1 C2 O1 -1.7(2) . . . . ?
C4 C1 C2 N1 -0.03(13) . . . . ?
C10 C1 C2 N1 178.02(11) . . . . ?
O1 C2 N1 C3 -179.20(12) . . . . ?
C1 C2 N1 C3 1.04(13) . . . . ?
O1 C2 N1 C34 -0.30(19) . . . . ?
C1 C2 N1 C34 179.95(11) . . . . ?
C2 N1 C3 O2 178.83(12) . . . . ?
C34 N1 C3 O2 -0.09(19) . . . . ?
C2 N1 C3 C4 -1.58(13) . . . . ?
C34 N1 C3 C4 179.50(10) . . . . ?
C10 C1 C4 C5 0.25(18) . . . . ?
C2 C1 C4 C5 178.44(10) . . . . ?
C10 C1 C4 C3 -179.08(11) . . . . ?
C2 C1 C4 C3 -0.89(13) . . . . ?
O2 C3 C4 C1 -178.93(12) . . . . ?
N1 C3 C4 C1 1.50(13) . . . . ?
O2 C3 C4 C5 1.8(2) . . . . ?
N1 C3 C4 C5 -177.78(11) . . . . ?
C1 C4 C5 C6 -0.40(16) . . . . ?
C3 C4 C5 C6 178.78(11) . . . . ?
C1 C4 C5 C11 -178.80(11) . . . . ?
C3 C4 C5 C11 0.38(19) . . . . ?
C4 C5 C6 C9 -0.64(16) . . . . ?
C11 C5 C6 C9 177.75(11) . . . . ?
C4 C5 C6 C7 179.88(11) . . . . ?
C11 C5 C6 C7 -1.73(19) . . . . ?
C9 C6 C7 O3 175.11(12) . . . . ?
C5 C6 C7 O3 -5.3(2) . . . . ?
C9 C6 C7 N2 -4.10(12) . . . . ?
C5 C6 C7 N2 175.45(11) . . . . ?
O3 C7 N2 C8 -176.03(11) . . . . ?
C6 C7 N2 C8 3.22(13) . . . . ?
O3 C7 N2 C27 6.43(19) . . . . ?
C6 C7 N2 C27 -174.33(11) . . . . ?
C7 N2 C8 O4 -179.94(11) . . . . ?
C27 N2 C8 O4 -2.41(19) . . . . ?
C7 N2 C8 C9 -1.18(13) . . . . ?
C27 N2 C8 C9 176.35(11) . . . . ?
C5 C6 C9 C10 1.91(18) . . . . ?
C7 C6 C9 C10 -178.51(10) . . . . ?
C5 C6 C9 C8 -176.15(10) . . . . ?
C7 C6 C9 C8 3.43(12) . . . . ?
O4 C8 C9 C6 177.17(12) . . . . ?
N2 C8 C9 C6 -1.53(12) . . . . ?
O4 C8 C9 C10 -0.7(2) . . . . ?
N2 C8 C9 C10 -179.45(11) . . . . ?
C4 C1 C10 C9 0.88(16) . . . . ?
C2 C1 C10 C9 -176.90(11) . . . . ?
C4 C1 C10 C19 -178.85(11) . . . . ?
C2 C1 C10 C19 3.36(19) . . . . ?
C6 C9 C10 C1 -1.92(16) . . . . ?
C8 C9 C10 C1 175.72(11) . . . . ?
C6 C9 C10 C19 177.81(11) . . . . ?
C8 C9 C10 C19 -4.56(19) . . . . ?
C6 C5 C11 C12 -93(8) . . . . ?
C4 C5 C11 C12 86(8) . . . . ?
C5 C11 C12 C13 103(21) . . . . ?
C11 C12 C13 C18 157(100) . . . . ?
C11 C12 C13 C14 -22(21) . . . . ?
C18 C13 C14 C15 -0.05(19) . . . . ?
C12 C13 C14 C15 178.75(12) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C13 0.31(19) . . . . ?
C14 C13 C18 C17 -0.12(18) . . . . ?
C12 C13 C18 C17 -178.92(11) . . . . ?
C1 C10 C19 C20 14.4(14) . . . . ?
C9 C10 C19 C20 -165.3(13) . . . . ?
C10 C19 C20 C21 -55(3) . . . . ?
C19 C20 C21 C22 -132(2) . . . . ?
C19 C20 C21 C26 47(2) . . . . ?
C26 C21 C22 C23 -2.20(18) . . . . ?
C20 C21 C22 C23 175.96(11) . . . . ?
C21 C22 C23 C24 0.32(19) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
C24 C25 C26 C21 -0.2(2) . . . . ?
C22 C21 C26 C25 2.15(19) . . . . ?
C20 C21 C26 C25 -176.05(12) . . . . ?
C7 N2 C27 C31 -70.0(3) . . . . ?
C8 N2 C27 C31 112.8(2) . . . . ?
C7 N2 C27 C28 -96.3(2) . . . . ?
C8 N2 C27 C28 86.4(2) . . . . ?
C31 C27 C28 C29 42.1(3) . . . . ?
N2 C27 C28 C29 165.7(2) . . . . ?
C27 C28 C29 C30 -175.1(2) . . . . ?
N2 C27 C31 C32 -74.6(3) . . . . ?
C28 C27 C31 C32 -7.8(3) . . . . ?
C27 C31 C32 C33 177.4(2) . . . . ?
C3 N1 C34 C35 -79.61(15) . . . . ?
C2 N1 C34 C35 101.61(14) . . . . ?
N1 C34 C35 C36 -68.16(15) . . . . ?
C34 C35 C36 C37 -176.42(11) . . . . ?
C38 O5 C39 C40 176.38(16) . . . . ?
C38 O5 C39 C41 -3.0(2) . . . 2_666 ?
O5 C39 C40 C41 -179.00(13) . . . . ?
C41 C39 C40 C41 0.4(2) 2_666 . . . ?
C39 C40 C41 C39 -0.4(2) . . . 2_666 ?
