#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/34/1503482.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_1503482
loop_
_publ_author_name
'Chiu, Melanie'
'Jaun, Bernhard'
'Beels, Marten T. R.'
'Biaggio, Ivan'
'Gisselbrecht, Jean-Paul'
'Boudon, Corinne'
'Schweizer, W. Bernd'
'Kivala, Milan'
'Diederich, François'
_publ_section_title
;
 N,N'-Dicyanoquinone diimide-derived donor-acceptor chromophores:
 conformational analysis and optoelectronic properties.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1021/ol202815q
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         '2( C728 H28 N6), C18 H20 N2, C1 H4 O'
_chemical_formula_sum            'C75 H80 N14 O'
_chemical_formula_weight         1193.562
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.552(2)
_cell_angle_beta                 98.525(2)
_cell_angle_gamma                96.793(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5040(7)
_cell_length_b                   12.1136(7)
_cell_length_c                   12.8530(8)
_cell_measurement_reflns_used    25344
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      2.910
_cell_volume                     1721.79(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03972
_diffrn_orient_matrix_UB_12      -0.05531
_diffrn_orient_matrix_UB_13      0.05715
_diffrn_orient_matrix_UB_21      0.00168
_diffrn_orient_matrix_UB_22      0.04960
_diffrn_orient_matrix_UB_23      0.06892
_diffrn_orient_matrix_UB_31      -0.07425
_diffrn_orient_matrix_UB_32      0.03075
_diffrn_orient_matrix_UB_33      -0.00008
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6538
_diffrn_reflns_theta_full        20.85
_diffrn_reflns_theta_max         20.85
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             636
_exptl_crystal_size_max          .105
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .045
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+ (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                2119
_reflns_number_total             3565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol202815q_si_002.cif
_cod_data_source_block           3c
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1721.8(2)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C75 H80 N14 O '
_cod_database_code               1503482
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
N2 N 0.7307(5) 0.1252(5) 0.0877(5) 0.0420(17) Uani 1 1 d . . .
N5 N 0.7927(6) -0.0569(6) 0.1236(6) 0.056(2) Uani 1 1 d . . .
N12 N 0.6160(5) 0.6279(5) 0.0919(5) 0.0437(17) Uani 1 1 d . . .
N21 N 1.0736(5) 0.3936(6) 0.5876(6) 0.060(2) Uani 1 1 d . . .
N32 N 0.3620(6) -0.1944(5) 0.3208(5) 0.0451(17) Uani 1 1 d . . .
N34 N 0.1723(7) -0.2684(6) 0.1928(6) 0.069(2) Uani 1 1 d . . .
C1 C 0.7619(6) 0.0280(8) 0.1129(6) 0.046(2) Uani 1 1 d . . .
C3 C 0.6924(6) 0.1958(6) 0.1613(6) 0.0340(18) Uani 1 1 d . . .
C4 C 0.6863(6) 0.1668(6) 0.2693(6) 0.0370(19) Uani 1 1 d . . .
C6 C 0.6696(5) 0.3037(6) 0.1423(6) 0.0323(18) Uani 1 1 d . . .
C7 C 0.6188(6) 0.3784(6) 0.2127(6) 0.038(2) Uani 1 1 d . . .
C8 C 0.5981(6) 0.4836(6) 0.1970(6) 0.041(2) Uani 1 1 d . . .
C9 C 0.6290(6) 0.5217(6) 0.1049(6) 0.0361(19) Uani 1 1 d . . .
C10 C 0.6763(6) 0.4470(6) 0.0312(6) 0.0367(19) Uani 1 1 d . . .
C11 C 0.6942(6) 0.3418(6) 0.0486(6) 0.039(2) Uani 1 1 d . . .
C13 C 0.5709(8) 0.7075(7) 0.1708(7) 0.056(2) Uani 1 1 d . . .
C14 C 0.6608(7) 0.6711(7) 0.0043(7) 0.052(2) Uani 1 1 d . . .
C15 C 0.7836(6) 0.2251(6) 0.3522(6) 0.041(2) Uani 1 1 d . . .
C16 C 0.7753(6) 0.2436(6) 0.4625(6) 0.042(2) Uani 1 1 d . . .
C17 C 0.8702(6) 0.2994(6) 0.5410(6) 0.047(2) Uani 1 1 d . . .
C18 C 0.9785(6) 0.3401(7) 0.5114(7) 0.048(2) Uani 1 1 d . . .
C19 C 0.9858(6) 0.3254(7) 0.4022(7) 0.048(2) Uani 1 1 d . . .
C20 C 0.8915(6) 0.2727(6) 0.3257(7) 0.049(2) Uani 1 1 d . . .
C22 C 1.0685(8) 0.4091(10) 0.7014(7) 0.087(3) Uani 1 1 d . . .
C23 C 1.1870(6) 0.4261(8) 0.5564(7) 0.065(3) Uani 1 1 d . . .
C24 C 0.5993(6) 0.0790(6) 0.2802(6) 0.0377(19) Uani 1 1 d . . .
C25 C 0.6233(6) 0.0138(6) 0.3623(6) 0.0385(19) Uani 1 1 d . . .
C26 C 0.5485(6) -0.0743(6) 0.3767(6) 0.042(2) Uani 1 1 d . . .
C27 C 0.4350(6) -0.1056(6) 0.3068(6) 0.0366(19) Uani 1 1 d . . .
C28 C 0.4094(6) -0.0432(6) 0.2260(6) 0.040(2) Uani 1 1 d . . .
C29 C 0.4847(6) 0.0445(6) 0.2073(6) 0.0349(19) Uani 1 1 d . . .
C30 C 0.4421(6) 0.1037(6) 0.1198(6) 0.046(2) Uani 1 1 d . . .
C31 C 0.5817(7) -0.1413(7) 0.4597(7) 0.050(2) Uani 1 1 d . . .
C33 C 0.2609(9) -0.2278(7) 0.2499(7) 0.052(2) Uani 1 1 d . . .
C35 C 0.4622(6) 0.4801(7) 0.4619(7) 0.052(2) Uani 1 1 d . . .
C36 C 0.3704(7) 0.4317(7) 0.3696(6) 0.045(2) Uani 1 1 d . . .
C37 C 0.3088(7) 0.5043(7) 0.3146(7) 0.048(2) Uani 1 1 d . . .
C38 C 0.2156(7) 0.4606(8) 0.2310(7) 0.051(2) Uani 1 1 d . . .
C39 C 0.1757(7) 0.3417(8) 0.1989(7) 0.056(2) Uani 1 1 d . . .
C40 C 0.2418(7) 0.2706(7) 0.2507(7) 0.053(2) Uani 1 1 d . . .
C41 C 0.3367(7) 0.3152(7) 0.3354(7) 0.055(2) Uani 1 1 d . . .
N42 N 0.0805(6) 0.2988(7) 0.1182(6) 0.065(2) Uani 1 1 d . . .
C43 C 0.0235(8) 0.3743(9) 0.0580(8) 0.078(3) Uani 1 1 d . . .
C44 C 0.0474(8) 0.1781(9) 0.0802(9) 0.080(3) Uani 1 1 d . . .
C46 C 0.050(5) 0.041(5) 0.466(4) 0.13(2) Uiso 0.232(13) 1 d PD A 1
O47 O 0.101(3) 0.004(3) 0.372(3) 0.137(16) Uiso 0.232(13) 1 d PD A 1
C48 C 0.097(2) 0.106(2) 0.584(2) 0.035(8) Uiso 0.268(13) 1 d PD A 2
O49 O 0.139(4) 0.156(3) 0.690(3) 0.189(19) Uiso 0.268(13) 1 d PD A 2
H7 H 0.5973 0.3550 0.2756 0.046 Uiso 1 1 d R . .
H8 H 0.5619 0.5314 0.2470 0.049 Uiso 1 1 d R . .
H10 H 0.6960 0.4712 -0.0319 0.044 Uiso 1 1 d R . .
H11 H 0.7248 0.2916 -0.0040 0.047 Uiso 1 1 d R . .
H13A H 0.5687 0.7784 0.1480 0.068 Uiso 1 1 d R . .
H13B H 0.6233 0.7194 0.2386 0.068 Uiso 1 1 d R . .
H13C H 0.4925 0.6768 0.1783 0.068 Uiso 1 1 d R . .
H14A H 0.6457 0.7477 0.0065 0.063 Uiso 1 1 d R . .
H14B H 0.6211 0.6240 -0.0629 0.063 Uiso 1 1 d R . .
H14C H 0.7447 0.6694 0.0113 0.063 Uiso 1 1 d R . .
H16 H 0.7020 0.2182 0.4840 0.050 Uiso 1 1 d R . .
H17 H 0.8628 0.3087 0.6154 0.057 Uiso 1 1 d R . .
H19 H 1.0591 0.3534 0.3821 0.057 Uiso 1 1 d R . .
H20 H 0.8973 0.2668 0.2512 0.058 Uiso 1 1 d R . .
H22A H 1.1430 0.4480 0.7432 0.104 Uiso 1 1 d R . .
H22B H 1.0518 0.3357 0.7188 0.104 Uiso 1 1 d R . .
H22C H 1.0063 0.4525 0.7171 0.104 Uiso 1 1 d R . .
H23A H 1.2442 0.4623 0.6193 0.078 Uiso 1 1 d R . .
H23B H 1.1783 0.4775 0.5081 0.078 Uiso 1 1 d R . .
H23C H 1.2138 0.3592 0.5214 0.078 Uiso 1 1 d R . .
H25 H 0.6969 0.0342 0.4124 0.046 Uiso 1 1 d R . .
H28 H 0.3337 -0.0628 0.1790 0.048 Uiso 1 1 d R . .
H30A H 0.3644 0.0674 0.0829 0.055 Uiso 1 1 d R . .
H30B H 0.4966 0.1005 0.0700 0.055 Uiso 1 1 d R . .
H30C H 0.4389 0.1816 0.1504 0.055 Uiso 1 1 d R . .
H31A H 0.5214 -0.1341 0.5167 0.060 Uiso 0.86(6) 1 calc PR . .
H31B H 0.6714 -0.1091 0.5010 0.060 Uiso 0.86(6) 1 calc PR . .
H31C H 0.5763 -0.2294 0.4215 0.060 Uiso 0.86(6) 1 calc PR . .
H31D H 0.6580 -0.1810 0.4428 0.060 Uiso 0.14(6) 1 calc PR . .
H31E H 0.5080 -0.2060 0.4584 0.060 Uiso 0.14(6) 1 calc PR . .
H31F H 0.6031 -0.0857 0.5380 0.060 Uiso 0.14(6) 1 calc PR . .
H37 H 0.3340 0.5848 0.3363 0.058 Uiso 1 1 d R . .
H38 H 0.1755 0.5108 0.1935 0.061 Uiso 1 1 d R . .
H40 H 0.2193 0.1900 0.2274 0.063 Uiso 1 1 d R . .
H41 H 0.3799 0.2648 0.3699 0.066 Uiso 1 1 d R . .
H43A H -0.0177 0.4322 0.1111 0.15(5) Uiso 1 1 calc R . .
H43B H -0.0440 0.3244 -0.0072 0.12(4) Uiso 1 1 calc R . .
H43C H 0.0897 0.4226 0.0251 0.13(4) Uiso 1 1 calc R . .
H44A H 0.1159 0.1443 0.0396 0.09(3) Uiso 1 1 calc R . .
H44B H -0.0365 0.1611 0.0244 0.07(2) Uiso 1 1 calc R . .
H44C H 0.0377 0.1377 0.1480 0.12(4) Uiso 1 1 calc R . .
H46A H -0.0155 -0.0180 0.4676 0.197 Uiso 0.232(13) 1 d PR A 1
H46B H 0.0188 0.1126 0.4626 0.197 Uiso 0.232(13) 1 d PR A 1
H46C H 0.1095 0.0517 0.5314 0.197 Uiso 0.232(13) 1 d PR A 1
H47 H 0.1298 0.0621 0.3522 0.205 Uiso 0.232(13) 1 d PR A 1
H48A H 0.1451 0.1307 0.5333 0.053 Uiso 0.268(13) 1 d PR A 2
H48C H 0.0167 0.1247 0.5675 0.053 Uiso 0.268(13) 1 d PR A 2
H48B H 0.0927 0.0236 0.5776 0.053 Uiso 0.268(13) 1 d PR A 2
H49 H 0.1752 0.2208 0.6896 0.284 Uiso 0.268(13) 1 d PR A 2
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_
_diffrn_radiation_wavelength
0.71073
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
C3 N2 C1 117.9(7) .
C9 N12 C14 120.0(6) .
C9 N12 C13 121.9(7) .
C14 N12 C13 117.7(6) .
C18 N21 C22 121.5(7) .
C18 N21 C23 120.1(7) .
C22 N21 C23 118.1(7) .
C33 N32 C27 116.9(6) .
N5 C1 N2 172.4(9) .
N2 C3 C6 119.8(7) .
N2 C3 C4 119.5(6) .
C6 C3 C4 120.4(7) .
C24 C4 C15 125.2(7) .
C24 C4 C3 120.5(6) .
C15 C4 C3 113.8(6) .
C7 C6 C11 115.5(6) .
C7 C6 C3 122.6(7) .
C11 C6 C3 122.0(7) .
C8 C7 C6 123.6(7) .
C7 C8 C9 119.7(7) .
N12 C9 C10 121.8(7) .
N12 C9 C8 120.3(7) .
C10 C9 C8 117.9(7) .
C11 C10 C9 120.9(7) .
C10 C11 C6 122.4(7) .
C16 C15 C20 116.6(7) .
C16 C15 C4 122.5(7) .
C20 C15 C4 120.8(7) .
C17 C16 C15 121.5(7) .
C16 C17 C18 120.0(7) .
N21 C18 C19 120.5(7) .
N21 C18 C17 120.8(7) .
C19 C18 C17 118.7(7) .
C20 C19 C18 120.9(7) .
C19 C20 C15 122.1(8) .
C4 C24 C25 120.3(6) .
C4 C24 C29 123.1(6) .
C25 C24 C29 116.5(6) .
C26 C25 C24 124.9(7) .
C25 C26 C27 118.3(7) .
C25 C26 C31 122.0(7) .
C27 C26 C31 119.7(7) .
N32 C27 C28 124.4(7) .
N32 C27 C26 117.7(7) .
C28 C27 C26 117.8(7) .
C29 C28 C27 125.3(7) .
C28 C29 C24 117.1(6) .
C28 C29 C30 118.4(6) .
C24 C29 C30 124.4(6) .
N34 C33 N32 172.1(9) .
C35 C35 C36 179.8(14) 2_666
C41 C36 C37 118.3(7) .
C41 C36 C35 122.0(7) .
C37 C36 C35 119.6(8) .
C38 C37 C36 120.9(8) .
C37 C38 C39 121.5(7) .
N42 C39 C40 121.9(9) .
N42 C39 C38 121.3(8) .
C40 C39 C38 116.7(8) .
C41 C40 C39 121.5(8) .
C36 C41 C40 120.9(7) .
C39 N42 C44 120.7(8) .
C39 N42 C43 120.1(8) .
C44 N42 C43 118.5(8) .
C8 C7 H7 117.8 .
C6 C7 H7 118.6 .
C7 C8 H8 120.6 .
C9 C8 H8 119.8 .
C11 C10 H10 120.5 .
C9 C10 H10 118.7 .
C10 C11 H11 119.2 .
C6 C11 H11 118.4 .
N12 C13 H13A 109.7 .
N12 C13 H13B 108.6 .
H13A C13 H13B 109.5 .
N12 C13 H13C 110.1 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N12 C14 H14A 109.9 .
N12 C14 H14B 109.0 .
H14A C14 H14B 109.5 .
N12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C17 C16 H16 118.8 .
C15 C16 H16 119.7 .
C16 C17 H17 119.7 .
C18 C17 H17 120.3 .
C20 C19 H19 120.4 .
C18 C19 H19 118.7 .
C19 C20 H20 119.4 .
C15 C20 H20 118.5 .
N21 C22 H22A 110.3 .
N21 C22 H22B 108.6 .
H22A C22 H22B 109.5 .
N21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N21 C23 H23A 109.5 .
N21 C23 H23B 109.9 .
H23A C23 H23B 109.5 .
N21 C23 H23C 108.9 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C26 C25 H25 115.8 .
C24 C25 H25 119.2 .
C29 C28 H28 115.9 .
C27 C28 H28 118.8 .
C29 C30 H30A 110.2 .
C29 C30 H30B 108.9 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.4 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C26 C31 H31A 109.5 .
C26 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C26 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C26 C31 H31D 109.5 .
H31A C31 H31D 141.1 .
H31B C31 H31D 56.3 .
H31C C31 H31D 56.3 .
C26 C31 H31E 109.5 .
H31A C31 H31E 56.3 .
H31B C31 H31E 141.1 .
H31C C31 H31E 56.3 .
H31D C31 H31E 109.5 .
C26 C31 H31F 109.5 .
H31A C31 H31F 56.3 .
H31B C31 H31F 56.3 .
H31C C31 H31F 141.1 .
H31D C31 H31F 109.5 .
H31E C31 H31F 109.5 .
C38 C37 H37 120.7 .
C36 C37 H37 118.4 .
C37 C38 H38 120.0 .
C39 C38 H38 118.5 .
C41 C40 H40 120.3 .
C39 C40 H40 118.2 .
C36 C41 H41 119.3 .
C40 C41 H41 119.8 .
N42 C43 H43A 109.5 .
N42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
N42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
N42 C44 H44A 109.5 .
N42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
N42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O47 C46 H46A 107.5 .
O47 C46 H46B 110.4 .
H46A C46 H46B 109.5 .
O47 C46 H46C 110.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
O47 C46 H48A 102.7 .
H46A C46 H48A 144.8 .
H46B C46 H48A 75.4 .
H46C C46 H48A 41.2 .
O47 C46 H48B 125.9 .
H46A C46 H48B 83.0 .
H46B C46 H48B 115.4 .
H46C C46 H48B 27.0 .
H48A C46 H48B 64.6 .
C46 O47 H47 108.1 .
O49 C48 H46C 141.8 .
O49 C48 H48A 114.5 .
H46C C48 H48A 63.7 .
O49 C48 H48C 106.2 .
H46C C48 H48C 110.1 .
H48A C48 H48C 109.5 .
O49 C48 H48B 107.6 .
H46C C48 H48B 48.6 .
H48A C48 H48B 109.5 .
H48C C48 H48B 109.5 .
C48 O49 H49 105.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C3 1.318(9) .
N2 C1 1.351(11) .
N5 C1 1.151(9) .
N12 C9 1.350(9) .
N12 C14 1.460(9) .
N12 C13 1.464(10) .
N21 C18 1.363(10) .
N21 C22 1.451(11) .
N21 C23 1.452(10) .
N32 C33 1.337(11) .
N32 C27 1.340(8) .
N34 C33 1.161(10) .
C3 C6 1.420(9) .
C3 C4 1.502(10) .
C4 C24 1.413(9) .
C4 C15 1.439(10) .
C6 C7 1.400(10) .
C6 C11 1.419(10) .
C7 C8 1.369(9) .
C8 C9 1.424(10) .
C9 C10 1.403(10) .
C10 C11 1.367(9) .
C15 C16 1.414(10) .
C15 C20 1.419(10) .
C16 C17 1.384(10) .
C17 C18 1.415(10) .
C18 C19 1.398(10) .
C19 C20 1.357(10) .
C24 C25 1.443(9) .
C24 C29 1.467(9) .
C25 C26 1.348(9) .
C26 C27 1.438(10) .
C26 C31 1.487(10) .
C27 C28 1.409(10) .
C28 C29 1.369(9) .
C29 C30 1.494(9) .
C35 C35 1.193(16) 2_666
C35 C36 1.447(10) .
C36 C41 1.388(10) .
C36 C37 1.415(10) .
C37 C38 1.378(11) .
C38 C39 1.424(11) .
C39 N42 1.369(11) .
C39 C40 1.407(11) .
C40 C41 1.400(11) .
N42 C44 1.440(11) .
N42 C43 1.454(11) .
C46 O47 1.44(2) .
C48 O49 1.38(2) .
C7 H7 0.9600 .
C8 H8 0.9599 .
C10 H10 0.9601 .
C11 H11 0.9599 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9601 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9601 .
C16 H16 0.9600 .
C17 H17 0.9600 .
C19 H19 0.9599 .
C20 H20 0.9601 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9601 .
C23 H23C 0.9600 .
C25 H25 0.9599 .
C28 H28 0.9601 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 1.0800 .
C31 H31B 1.0800 .
C31 H31C 1.0800 .
C31 H31D 1.0800 .
C31 H31E 1.0800 .
C31 H31F 1.0800 .
C37 H37 0.9600 .
C38 H38 0.9601 .
C40 H40 0.9600 .
C41 H41 0.9599 .
C43 H43A 1.0870 .
C43 H43B 1.0870 .
C43 H43C 1.0870 .
C44 H44A 1.0870 .
C44 H44B 1.0870 .
C44 H44C 1.0870 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 H48A 1.4897 .
C46 H48B 1.5067 .
O47 H47 0.8400 .
C48 H46C 0.8927 .
C48 H48A 0.9800 .
C48 H48C 0.9800 .
C48 H48B 0.9800 .
O49 H49 0.8400 .
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
C3 N2 C1 N5 -174(6)
C1 N2 C3 C6 173.9(6)
C1 N2 C3 C4 0.6(9)
N2 C3 C4 C24 -71.4(9)
C6 C3 C4 C24 115.3(7)
N2 C3 C4 C15 101.0(8)
C6 C3 C4 C15 -72.2(8)
N2 C3 C6 C7 174.1(6)
C4 C3 C6 C7 -12.7(9)
N2 C3 C6 C11 -4.3(9)
C4 C3 C6 C11 169.0(6)
C11 C6 C7 C8 -2.8(9)
C3 C6 C7 C8 178.7(6)
C6 C7 C8 C9 -0.1(10)
C14 N12 C9 C10 -5.2(10)
C13 N12 C9 C10 -177.6(6)
C14 N12 C9 C8 172.8(6)
C13 N12 C9 C8 0.3(10)
C7 C8 C9 N12 -175.8(6)
C7 C8 C9 C10 2.2(9)
N12 C9 C10 C11 176.7(6)
C8 C9 C10 C11 -1.3(9)
C9 C10 C11 C6 -1.8(10)
C7 C6 C11 C10 3.8(9)
C3 C6 C11 C10 -177.8(6)
C24 C4 C15 C16 -31.5(11)
C3 C4 C15 C16 156.4(7)
C24 C4 C15 C20 152.0(7)
C3 C4 C15 C20 -20.1(10)
C20 C15 C16 C17 -3.7(11)
C4 C15 C16 C17 179.7(7)
C15 C16 C17 C18 0.4(11)
C22 N21 C18 C19 -179.5(8)
C23 N21 C18 C19 -6.0(12)
C22 N21 C18 C17 1.2(13)
C23 N21 C18 C17 174.7(7)
C16 C17 C18 N21 -178.9(7)
C16 C17 C18 C19 1.8(11)
N21 C18 C19 C20 -179.7(8)
C17 C18 C19 C20 -0.4(12)
C18 C19 C20 C15 -3.2(12)
C16 C15 C20 C19 5.2(11)
C4 C15 C20 C19 -178.2(7)
C15 C4 C24 C25 -21.7(11)
C3 C4 C24 C25 149.8(7)
C15 C4 C24 C29 161.9(7)
C3 C4 C24 C29 -26.5(11)
C4 C24 C25 C26 -177.2(8)
C29 C24 C25 C26 -0.6(11)
C24 C25 C26 C27 -1.1(11)
C24 C25 C26 C31 176.9(7)
C33 N32 C27 C28 3.0(11)
C33 N32 C27 C26 -174.9(7)
C25 C26 C27 N32 179.1(7)
C31 C26 C27 N32 1.0(11)
C25 C26 C27 C28 1.0(11)
C31 C26 C27 C28 -177.1(7)
N32 C27 C28 C29 -177.0(8)
C26 C27 C28 C29 0.9(11)
C27 C28 C29 C24 -2.6(11)
C27 C28 C29 C30 -178.4(7)
C4 C24 C29 C28 178.9(7)
C25 C24 C29 C28 2.3(10)
C4 C24 C29 C30 -5.6(11)
C25 C24 C29 C30 177.9(7)
C27 N32 C33 N34 163(7)
C41 C36 C37 C38 1.8(11)
C35 C36 C37 C38 -175.6(7)
C36 C37 C38 C39 1.8(12)
C37 C38 C39 N42 177.8(8)
C37 C38 C39 C40 -4.9(11)
N42 C39 C40 C41 -178.0(8)
C38 C39 C40 C41 4.7(11)
C37 C36 C41 C40 -2.0(11)
C35 C36 C41 C40 175.3(8)
C39 C40 C41 C36 -1.4(12)
C40 C39 N42 C44 -2.5(12)
C38 C39 N42 C44 174.6(8)
C40 C39 N42 C43 -172.5(8)
C38 C39 N42 C43 4.6(12)
