#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/24/2212405.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_2212405
loop_
_publ_author_name
'Liu, Y.-F.'
'Xia, H.-T.'
'Yang, S.-P.'
'Wang, D.-Q.'
_publ_section_title
;
 6,6'-Dimethoxy-2,2'-(ethane-1,2-diyldiammoniodimethylene)diphenol
 dinitrate
;
_journal_coeditor_code           WN2103
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1025
_journal_page_last               o1027
_journal_paper_doi               10.1107/S1600536807004047
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H26 N2 O4 2+, 2N O3 -'
_chemical_formula_moiety         'C18 H26 N2 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C18 H26 N4 O10'
_chemical_formula_weight         458.43
_chemical_name_systematic
;
6,6'-Dimethoxy-2,2'-(ethane-1,2-diyldiiminiodimethylene)diphenol dinitrate
;
_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                109.127(12)
_cell_angle_beta                 110.774(12)
_cell_angle_gamma                90.582(13)
_cell_formula_units_Z            4
_cell_length_a                   11.799(11)
_cell_length_b                   12.417(11)
_cell_length_c                   16.354(15)
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.118
_cell_measurement_theta_min      2.371
_cell_volume                     2095(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Siemens SMART 1000 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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1852
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2197
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2890
_reflns_number_gt                2443
_reflns_number_total             6553
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2103.cif
_cod_data_source_block           I
_cod_database_code               2212405
_cod_database_fobs_code          2212405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
N N1 0.5189(6) 0.7388(5) 0.5943(4) 0.0489(17) Uani d . 1
H H1A 0.5164 0.6623 0.5811 0.059 Uiso calc R 1
H H1B 0.4636 0.7628 0.6201 0.059 Uiso calc R 1
N N2 0.3347(6) 0.7228(5) 0.3487(4) 0.0464(16) Uani d . 1
H H2A 0.3553 0.7983 0.3618 0.056 Uiso calc R 1
H H2B 0.2532 0.7053 0.3167 0.056 Uiso calc R 1
N N3 0.0257(5) 0.4290(4) 0.3887(4) 0.0327(13) Uani d . 1
H H3A 0.0852 0.3940 0.4176 0.039 Uiso calc R 1
H H3B 0.0541 0.4601 0.3560 0.039 Uiso calc R 1
N N4 0.1406(5) 0.0679(5) 0.6078(4) 0.0392(14) Uani d . 1
H H4A 0.1717 0.1069 0.5810 0.047 Uiso calc R 1
H H4B 0.2008 0.0338 0.6370 0.047 Uiso calc R 1
N N5 0.3349(8) 0.4903(6) 0.5464(4) 0.0543(18) Uani d . 1
N N6 0.0356(8) 0.5768(6) 0.2387(5) 0.0592(19) Uani d . 1
N N7 0.6806(8) 0.1149(8) 0.3150(6) 0.077(2) Uani d . 1
N N8 0.2673(7) 0.9825(6) 0.4298(5) 0.0513(17) Uani d . 1
O O1 0.7542(5) 0.6163(4) 0.6966(3) 0.0507(14) Uani d . 1
H H1 0.7921 0.5678 0.7142 0.076 Uiso calc R 1
O O2 0.8547(5) 0.6042(4) 0.8649(4) 0.0568(15) Uani d . 1
O O3 0.5301(5) 0.8542(5) 0.3069(3) 0.0565(15) Uani d . 1
H H3 0.5663 0.9099 0.3055 0.085 Uiso calc R 1
O O4 0.5165(6) 0.9135(5) 0.1594(4) 0.0677(17) Uani d . 1
O O5 0.0724(5) 0.1920(4) 0.3726(3) 0.0434(13) Uani d . 1
H H5 0.1156 0.1423 0.3810 0.065 Uiso calc R 1
O O6 0.1111(5) 0.0074(4) 0.2509(3) 0.0532(15) Uani d . 1
O O7 0.1993(5) 0.3000(4) 0.6228(3) 0.0507(14) Uani d . 1
H H7 0.2306 0.3504 0.6120 0.076 Uiso calc R 1
O O8 0.3653(5) 0.4862(4) 0.7399(4) 0.0552(15) Uani d . 1
O O9 0.4475(6) 0.4982(5) 0.5700(5) 0.0742(19) Uani d . 1
O O10 0.2844(6) 0.5760(6) 0.5482(5) 0.081(2) Uani d . 1
O O11 0.2713(5) 0.3932(5) 0.5171(4) 0.0609(16) Uani d . 1
O O12 0.1162(6) 0.5673(5) 0.3113(4) 0.0634(16) Uani d . 1
O O13 0.0671(7) 0.6451(6) 0.2085(5) 0.084(2) Uani d . 1
O O14 -0.0631(7) 0.5209(6) 0.2025(5) 0.087(2) Uani d . 1
O O15 0.6318(7) 0.1918(6) 0.2922(6) 0.105(3) Uani d . 1
O O16 0.7665(7) 0.0797(6) 0.2917(6) 0.093(2) Uani d . 1
O O17 0.6487(7) 0.0780(6) 0.3672(5) 0.090(2) Uani d . 1
O O18 0.2456(5) 1.0842(4) 0.4670(4) 0.0560(15) Uani d . 1
O O19 0.3568(6) 0.9693(5) 0.4077(4) 0.0582(15) Uani d . 1
O O20 0.1970(6) 0.8976(6) 0.4135(5) 0.0779(19) Uani d . 1
C C1 0.6444(7) 0.7990(7) 0.6616(5) 0.056(2) Uani d . 1
H H1C 0.7032 0.7696 0.6338 0.068 Uiso calc R 1
H H1D 0.6475 0.8804 0.6710 0.068 Uiso calc R 1
C C2 0.6817(7) 0.7858(7) 0.7529(5) 0.0459(19) Uani d . 1
C C3 0.7425(7) 0.6979(6) 0.7701(5) 0.0392(18) Uani d . 1
C C4 0.7924(7) 0.6952(6) 0.8593(5) 0.0435(19) Uani d . 1
C C5 0.7781(7) 0.7776(7) 0.9324(5) 0.056(2) Uani d . 1
H H5A 0.8114 0.7757 0.9926 0.068 Uiso calc R 1
C C6 0.7107(9) 0.8660(8) 0.9138(6) 0.068(3) Uani d . 1
H H6 0.6961 0.9220 0.9615 0.081 Uiso calc R 1
C C7 0.6670(8) 0.8689(8) 0.8251(7) 0.065(2) Uani d . 1
H H7A 0.6262 0.9295 0.8141 0.078 Uiso calc R 1
C C8 0.9398(9) 0.6173(7) 0.9565(6) 0.071(3) Uani d . 1
H H8A 0.9885 0.6918 0.9846 0.106 Uiso calc R 1
H H8B 0.9922 0.5587 0.9520 0.106 Uiso calc R 1
H H8C 0.8959 0.6100 0.9942 0.106 Uiso calc R 1
C C9 0.3974(9) 0.6551(7) 0.2881(6) 0.056(2) Uani d . 1
H H9A 0.4841 0.6648 0.3255 0.067 Uiso calc R 1
H H9B 0.3657 0.5741 0.2662 0.067 Uiso calc R 1
C C10 0.3822(8) 0.6883(7) 0.2067(6) 0.050(2) Uani d . 1
C C11 0.4547(7) 0.7900(6) 0.2200(5) 0.0392(18) Uani d . 1
C C12 0.4419(8) 0.8137(7) 0.1430(5) 0.048(2) Uani d . 1
C C13 0.3658(9) 0.7525(8) 0.0565(6) 0.060(2) Uani d . 1
H H13 0.3603 0.7743 0.0061 0.072 Uiso calc R 1
C C14 0.2975(10) 0.6579(9) 0.0452(6) 0.076(3) Uani d . 1
H H14 0.2436 0.6138 -0.0148 0.091 Uiso calc R 1
C C15 0.3029(8) 0.6230(7) 0.1171(6) 0.060(2) Uani d . 1
H H15 0.2542 0.5565 0.1062 0.072 Uiso calc R 1
C C16 0.5412(10) 0.9394(9) 0.0899(8) 0.087(3) Uani d . 1
H H16A 0.5559 0.8711 0.0483 0.130 Uiso calc R 1
H H16B 0.6123 0.9968 0.1183 0.130 Uiso calc R 1
H H16C 0.4723 0.9683 0.0553 0.130 Uiso calc R 1
C C17 0.4885(7) 0.7646(6) 0.5067(5) 0.0458(19) Uani d . 1
H H17A 0.5498 0.7410 0.4802 0.055 Uiso calc R 1
H H17B 0.4891 0.8469 0.5209 0.055 Uiso calc R 1
C C18 0.3645(7) 0.7022(6) 0.4371(5) 0.047(2) Uani d . 1
H H18A 0.3631 0.6202 0.4250 0.056 Uiso calc R 1
H H18B 0.3030 0.7279 0.4629 0.056 Uiso calc R 1
C C19 -0.0843(7) 0.3390(6) 0.3211(5) 0.054(2) Uani d . 1
H H19A -0.1156 0.3059 0.3563 0.064 Uiso calc R 1
H H19B -0.1481 0.3763 0.2892 0.064 Uiso calc R 1
C C20 -0.0569(7) 0.2454(5) 0.2506(5) 0.0399(18) Uani d . 1
C C21 0.0196(7) 0.1727(6) 0.2799(5) 0.0392(18) Uani d . 1
C C22 0.0374(7) 0.0765(5) 0.2142(5) 0.0367(17) Uani d . 1
C C23 -0.0183(8) 0.0602(7) 0.1205(5) 0.053(2) Uani d . 1
H H23 -0.0057 -0.0022 0.0758 0.064 Uiso calc R 1
C C24 -0.0918(9) 0.1361(6) 0.0941(5) 0.057(2) Uani d . 1
H H24 -0.1315 0.1240 0.0309 0.069 Uiso calc R 1
C C25 -0.1085(8) 0.2298(6) 0.1589(5) 0.056(2) Uani d . 1
H H25 -0.1556 0.2831 0.1397 0.067 Uiso calc R 1
C C26 0.1258(9) -0.0968(6) 0.1876(6) 0.072(3) Uani d . 1
H H26A 0.0470 -0.1415 0.1475 0.108 Uiso calc R 1
H H26B 0.1753 -0.1401 0.2222 0.108 Uiso calc R 1
H H26C 0.1651 -0.0790 0.1504 0.108 Uiso calc R 1
C C27 0.0002(7) 0.5221(5) 0.4602(5) 0.0389(17) Uani d . 1
H H27A -0.0787 0.5446 0.4323 0.047 Uiso calc R 1
H H27B 0.0624 0.5887 0.4859 0.047 Uiso calc R 1
C C28 0.1031(7) 0.1516(6) 0.6790(5) 0.049(2) Uani d . 1
H H28A 0.0352 0.1856 0.6476 0.059 Uiso calc R 1
H H28B 0.0745 0.1107 0.7110 0.059 Uiso calc R 1
C C29 0.2035(7) 0.2452(6) 0.7494(5) 0.0440(19) Uani d . 1
C C30 0.2449(7) 0.3225(6) 0.7177(4) 0.0374(17) Uani d . 1
C C31 0.3305(7) 0.4161(6) 0.7787(5) 0.0462(19) Uani d . 1
C C32 0.3722(8) 0.4352(6) 0.8719(5) 0.052(2) Uani d . 1
H H32 0.4281 0.5001 0.9145 0.063 Uiso calc R 1
C C33 0.3304(9) 0.3563(7) 0.9031(5) 0.062(2) Uani d . 1
H H33 0.3601 0.3681 0.9667 0.074 Uiso calc R 1
C C34 0.2479(8) 0.2642(6) 0.8423(6) 0.052(2) Uani d . 1
H H34 0.2207 0.2126 0.8640 0.063 Uiso calc R 1
C C35 0.4429(9) 0.5900(6) 0.7973(6) 0.069(3) Uani d . 1
H H35A 0.4196 0.6265 0.8494 0.103 Uiso calc R 1
H H35B 0.4365 0.6398 0.7621 0.103 Uiso calc R 1
H H35C 0.5259 0.5750 0.8198 0.103 Uiso calc R 1
C C36 0.0406(7) -0.0229(6) 0.5330(5) 0.0429(19) Uani d . 1
H H36A 0.0755 -0.0851 0.5005 0.052 Uiso calc R 1
H H36B -0.0056 -0.0540 0.5609 0.052 Uiso calc R 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C17 N1 C1 . . 109.5(6)
C17 N1 H1A . . 109.8
C1 N1 H1A . . 109.8
C17 N1 H1B . . 109.8
C1 N1 H1B . . 109.8
H1A N1 H1B . . 108.2
C18 N2 C9 . . 114.0(6)
C18 N2 H2A . . 108.7
C9 N2 H2A . . 108.7
C18 N2 H2B . . 108.7
C9 N2 H2B . . 108.7
H2A N2 H2B . . 107.6
C27 N3 C19 . . 114.3(5)
C27 N3 H3A . . 108.7
C19 N3 H3A . . 108.7
C27 N3 H3B . . 108.7
C19 N3 H3B . . 108.7
H3A N3 H3B . . 107.6
C36 N4 C28 . . 114.7(6)
C36 N4 H4A . . 108.6
C28 N4 H4A . . 108.6
C36 N4 H4B . . 108.6
C28 N4 H4B . . 108.6
H4A N4 H4B . . 107.6
O10 N5 O9 . . 120.0(7)
O10 N5 O11 . . 119.8(8)
O9 N5 O11 . . 120.2(7)
O14 N6 O13 . . 123.0(8)
O14 N6 O12 . . 121.3(8)
O13 N6 O12 . . 115.8(8)
O15 N7 O16 . . 119.8(11)
O15 N7 O17 . . 119.2(10)
O16 N7 O17 . . 120.9(10)
O19 N8 O20 . . 119.4(6)
O19 N8 O18 . . 120.1(7)
O20 N8 O18 . . 120.4(7)
C3 O1 H1 . . 109.5
C4 O2 C8 . . 115.1(6)
C11 O3 H3 . . 109.5
C16 O4 C12 . . 124.2(7)
C21 O5 H5 . . 109.5
C22 O6 C26 . . 117.7(6)
C30 O7 H7 . . 109.5
C31 O8 C35 . . 120.1(6)
C2 C1 N1 . . 114.5(6)
C2 C1 H1C . . 108.6
N1 C1 H1C . . 108.6
C2 C1 H1D . . 108.6
N1 C1 H1D . . 108.6
H1C C1 H1D . . 107.6
C7 C2 C3 . . 118.5(7)
C7 C2 C1 . . 119.6(8)
C3 C2 C1 . . 121.6(7)
O1 C3 C2 . . 116.9(6)
O1 C3 C4 . . 121.9(7)
C2 C3 C4 . . 121.2(7)
C5 C4 O2 . . 125.4(7)
C5 C4 C3 . . 121.0(7)
O2 C4 C3 . . 113.6(6)
C4 C5 C6 . . 117.7(8)
C4 C5 H5A . . 121.2
C6 C5 H5A . . 121.2
C7 C6 C5 . . 119.7(8)
C7 C6 H6 . . 120.1
C5 C6 H6 . . 120.1
C2 C7 C6 . . 121.8(8)
C2 C7 H7A . . 119.1
C6 C7 H7A . . 119.1
O2 C8 H8A . . 109.5
O2 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
O2 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C10 C9 N2 . . 113.9(6)
C10 C9 H9A . . 108.8
N2 C9 H9A . . 108.8
C10 C9 H9B . . 108.8
N2 C9 H9B . . 108.8
H9A C9 H9B . . 107.7
C15 C10 C11 . . 118.6(7)
C15 C10 C9 . . 122.6(8)
C11 C10 C9 . . 118.8(7)
O3 C11 C12 . . 124.7(7)
O3 C11 C10 . . 118.6(7)
C12 C11 C10 . . 116.7(7)
C13 C12 C11 . . 125.7(8)
C13 C12 O4 . . 119.7(8)
C11 C12 O4 . . 114.6(7)
C12 C13 C14 . . 116.9(9)
C12 C13 H13 . . 121.6
C14 C13 H13 . . 121.6
C13 C14 C15 . . 123.4(9)
C13 C14 H14 . . 118.3
C15 C14 H14 . . 118.3
C14 C15 C10 . . 118.8(8)
C14 C15 H15 . . 120.6
C10 C15 H15 . . 120.6
O4 C16 H16A . . 109.5
O4 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
O4 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
N1 C17 C18 . . 110.4(6)
N1 C17 H17A . . 109.6
C18 C17 H17A . . 109.6
N1 C17 H17B . . 109.6
C18 C17 H17B . . 109.6
H17A C17 H17B . . 108.1
N2 C18 C17 . . 111.3(6)
N2 C18 H18A . . 109.4
C17 C18 H18A . . 109.4
N2 C18 H18B . . 109.4
C17 C18 H18B . . 109.4
H18A C18 H18B . . 108.0
C20 C19 N3 . . 113.6(6)
C20 C19 H19A . . 108.8
N3 C19 H19A . . 108.8
C20 C19 H19B . . 108.8
N3 C19 H19B . . 108.8
H19A C19 H19B . . 107.7
C25 C20 C21 . . 120.4(6)
C25 C20 C19 . . 121.2(7)
C21 C20 C19 . . 118.4(7)
O5 C21 C20 . . 119.1(6)
O5 C21 C22 . . 121.1(6)
C20 C21 C22 . . 119.8(6)
O6 C22 C23 . . 126.1(6)
O6 C22 C21 . . 114.9(6)
C23 C22 C21 . . 119.0(7)
C24 C23 C22 . . 119.3(7)
C24 C23 H23 . . 120.3
C22 C23 H23 . . 120.3
C23 C24 C25 . . 121.1(7)
C23 C24 H24 . . 119.5
C25 C24 H24 . . 119.5
C20 C25 C24 . . 120.2(7)
C20 C25 H25 . . 119.9
C24 C25 H25 . . 119.9
O6 C26 H26A . . 109.5
O6 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
O6 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
N3 C27 C27 . 2_566 108.8(6)
N3 C27 H27A . . 109.9
C27 C27 H27A 2_566 . 109.9
N3 C27 H27B . . 109.9
C27 C27 H27B 2_566 . 109.9
H27A C27 H27B . . 108.3
C29 C28 N4 . . 113.2(6)
C29 C28 H28A . . 108.9
N4 C28 H28A . . 108.9
C29 C28 H28B . . 108.9
N4 C28 H28B . . 108.9
H28A C28 H28B . . 107.7
C34 C29 C30 . . 119.2(7)
C34 C29 C28 . . 123.7(7)
C30 C29 C28 . . 116.9(7)
C31 C30 O7 . . 121.3(6)
C31 C30 C29 . . 120.8(7)
O7 C30 C29 . . 117.8(6)
C32 C31 C30 . . 119.3(7)
C32 C31 O8 . . 124.8(7)
C30 C31 O8 . . 115.9(7)
C31 C32 C33 . . 119.5(7)
C31 C32 H32 . . 120.3
C33 C32 H32 . . 120.3
C34 C33 C32 . . 120.5(7)
C34 C33 H33 . . 119.8
C32 C33 H33 . . 119.8
C33 C34 C29 . . 120.8(7)
C33 C34 H34 . . 119.6
C29 C34 H34 . . 119.6
O8 C35 H35A . . 109.5
O8 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
O8 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
C36 C36 N4 2_556 . 110.9(7)
C36 C36 H36A 2_556 . 109.5
N4 C36 H36A . . 109.5
C36 C36 H36B 2_556 . 109.5
N4 C36 H36B . . 109.5
H36A C36 H36B . . 108.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
N1 C17 . 1.490(9)
N1 C1 . 1.499(10)
N1 H1A . 0.9000
N1 H1B . 0.9000
N2 C18 . 1.470(9)
N2 C9 . 1.491(9)
N2 H2A . 0.9000
N2 H2B . 0.9000
N3 C27 . 1.470(8)
N3 C19 . 1.516(9)
N3 H3A . 0.9000
N3 H3B . 0.9000
N4 C36 . 1.485(9)
N4 C28 . 1.489(9)
N4 H4A . 0.9000
N4 H4B . 0.9000
N5 O10 . 1.222(8)
N5 O9 . 1.238(9)
N5 O11 . 1.263(8)
N6 O14 . 1.189(9)
N6 O13 . 1.225(9)
N6 O12 . 1.274(9)
N7 O15 . 1.214(10)
N7 O16 . 1.240(10)
N7 O17 . 1.249(10)
N8 O19 . 1.227(8)
N8 O20 . 1.230(8)
N8 O18 . 1.282(8)
O1 C3 . 1.347(8)
O1 H1 . 0.8200
O2 C4 . 1.365(9)
O2 C8 . 1.432(9)
O3 C11 . 1.339(8)
O3 H3 . 0.8200
O4 C16 . 1.399(10)
O4 C12 . 1.405(9)
O5 C21 . 1.355(8)
O5 H5 . 0.8200
O6 C22 . 1.355(8)
O6 C26 . 1.425(8)
O7 C30 . 1.377(8)
O7 H7 . 0.8200
O8 C31 . 1.368(9)
O8 C35 . 1.398(9)
C1 C2 . 1.464(10)
C1 H1C . 0.9700
C1 H1D . 0.9700
C2 C7 . 1.357(11)
C2 C3 . 1.363(10)
C3 C4 . 1.377(10)
C4 C5 . 1.361(10)
C5 C6 . 1.413(12)
C5 H5A . 0.9300
C6 C7 . 1.368(12)
C6 H6 . 0.9300
C7 H7A . 0.9300
C8 H8A . 0.9600
C8 H8B . 0.9600
C8 H8C . 0.9600
C9 C10 . 1.472(10)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 C15 . 1.383(11)
C10 C11 . 1.428(10)
C11 C12 . 1.343(10)
C12 C13 . 1.329(11)
C13 C14 . 1.341(13)
C13 H13 . 0.9300
C14 C15 . 1.362(12)
C14 H14 . 0.9300
C15 H15 . 0.9300
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
C17 C18 . 1.502(10)
C17 H17A . 0.9700
C17 H17B . 0.9700
C18 H18A . 0.9700
C18 H18B . 0.9700
C19 C20 . 1.476(10)
C19 H19A . 0.9700
C19 H19B . 0.9700
C20 C25 . 1.348(10)
C20 C21 . 1.361(10)
C21 C22 . 1.395(9)
C22 C23 . 1.380(10)
C23 C24 . 1.359(11)
C23 H23 . 0.9300
C24 C25 . 1.363(10)
C24 H24 . 0.9300
C25 H25 . 0.9300
C26 H26A . 0.9600
C26 H26B . 0.9600
C26 H26C . 0.9600
C27 C27 2_566 1.571(13)
C27 H27A . 0.9700
C27 H27B . 0.9700
C28 C29 . 1.485(10)
C28 H28A . 0.9700
C28 H28B . 0.9700
C29 C34 . 1.355(10)
C29 C30 . 1.388(10)
C30 C31 . 1.367(10)
C31 C32 . 1.359(10)
C32 C33 . 1.400(11)
C32 H32 . 0.9300
C33 C34 . 1.338(11)
C33 H33 . 0.9300
C34 H34 . 0.9300
C35 H35A . 0.9600
C35 H35B . 0.9600
C35 H35C . 0.9600
C36 C36 2_556 1.444(14)
C36 H36A . 0.9700
C36 H36B . 0.9700
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
C36 H36B O5 2_556 0.97 2.56 3.477(9) 158
C27 H27A O7 2_566 0.97 2.62 3.473(9) 147
C15 H15 O2 2_666 0.93 2.62 3.511(10) 161
C7 H7A O4 2_676 0.93 2.62 3.480(11) 155
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_site_symmetry_4
_geom_torsion
C17 N1 C1 C2 . 176.4(7)
N1 C1 C2 C7 . -96.1(9)
N1 C1 C2 C3 . 90.7(9)
C7 C2 C3 O1 . 179.3(7)
C1 C2 C3 O1 . -7.4(10)
C7 C2 C3 C4 . -2.6(12)
C1 C2 C3 C4 . 170.7(7)
C8 O2 C4 C5 . -19.7(11)
C8 O2 C4 C3 . 160.4(7)
O1 C3 C4 C5 . -179.0(7)
C2 C3 C4 C5 . 2.9(11)
O1 C3 C4 O2 . 0.8(10)
C2 C3 C4 O2 . -177.2(7)
O2 C4 C5 C6 . 179.9(8)
C3 C4 C5 C6 . -0.2(12)
C4 C5 C6 C7 . -2.7(13)
C3 C2 C7 C6 . -0.4(13)
C1 C2 C7 C6 . -173.8(8)
C5 C6 C7 C2 . 3.0(14)
C18 N2 C9 C10 . -171.4(7)
N2 C9 C10 C15 . -103.7(9)
N2 C9 C10 C11 . 78.2(10)
C15 C10 C11 O3 . 179.0(7)
C9 C10 C11 O3 . -2.9(10)
C15 C10 C11 C12 . -1.2(10)
C9 C10 C11 C12 . 176.9(7)
O3 C11 C12 C13 . -178.5(7)
C10 C11 C12 C13 . 1.7(12)
O3 C11 C12 O4 . 0.8(11)
C10 C11 C12 O4 . -179.0(6)
C16 O4 C12 C13 . -17.1(12)
C16 O4 C12 C11 . 163.6(8)
C11 C12 C13 C14 . -1.1(13)
O4 C12 C13 C14 . 179.7(7)
C12 C13 C14 C15 . 0.0(13)
C13 C14 C15 C10 . 0.4(14)
C11 C10 C15 C14 . 0.3(12)
C9 C10 C15 C14 . -177.8(8)
C1 N1 C17 C18 . 178.3(6)
C9 N2 C18 C17 . 77.3(8)
N1 C17 C18 N2 . -177.8(6)
C27 N3 C19 C20 . -179.3(6)
N3 C19 C20 C25 . -115.2(8)
N3 C19 C20 C21 . 66.4(9)
C25 C20 C21 O5 . 178.5(7)
C19 C20 C21 O5 . -3.1(10)
C25 C20 C21 C22 . -5.0(11)
C19 C20 C21 C22 . 173.4(7)
C26 O6 C22 C23 . -5.2(11)
C26 O6 C22 C21 . 175.5(7)
O5 C21 C22 O6 . -0.7(10)
C20 C21 C22 O6 . -177.2(6)
O5 C21 C22 C23 . 179.9(7)
C20 C21 C22 C23 . 3.4(11)
O6 C22 C23 C24 . 178.8(8)
C21 C22 C23 C24 . -1.9(12)
C22 C23 C24 C25 . 2.0(13)
C21 C20 C25 C24 . 5.0(12)
C19 C20 C25 C24 . -173.4(8)
C23 C24 C25 C20 . -3.5(14)
C19 N3 C27 C27 2_566 79.9(9)
C36 N4 C28 C29 . -176.6(6)
N4 C28 C29 C34 . -119.2(8)
N4 C28 C29 C30 . 66.8(9)
C34 C29 C30 C31 . 0.8(11)
C28 C29 C30 C31 . 175.1(7)
C34 C29 C30 O7 . 179.1(7)
C28 C29 C30 O7 . -6.6(10)
O7 C30 C31 C32 . 179.6(7)
C29 C30 C31 C32 . -2.2(11)
O7 C30 C31 O8 . 1.4(10)
C29 C30 C31 O8 . 179.6(6)
C35 O8 C31 C32 . -4.6(11)
C35 O8 C31 C30 . 173.5(7)
C30 C31 C32 C33 . 2.5(12)
O8 C31 C32 C33 . -179.5(7)
C31 C32 C33 C34 . -1.5(13)
C32 C33 C34 C29 . 0.1(13)
C30 C29 C34 C33 . 0.2(12)
C28 C29 C34 C33 . -173.7(8)
C28 N4 C36 C36 2_556 75.2(9)
