#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052624.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_7052624
loop_
_publ_author_name
'Schwarzer, Anke'
'Kroke, Edwin'
_publ_section_title
;
 A series of aryl-/alkyl-substituted melems
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              953
_journal_paper_doi               10.1039/c0nj00989j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C42 H30 N10, 3(C H3 N O2)'
_chemical_formula_sum            'C45 H39 N13 O6'
_chemical_formula_weight         857.89
_chemical_name_common            Hexaphenylmelem
_chemical_name_systematic
;
Hexaphenylmelem
;
_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                111.035(7)
_cell_angle_beta                 95.130(8)
_cell_angle_gamma                95.873(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3533(12)
_cell_length_b                   15.991(2)
_cell_length_c                   17.814(3)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.34
_cell_volume                     2188.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.2451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19832
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2634
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.4764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                2425
_reflns_number_total             7568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00989j.txt
_cod_data_source_block           ansc125_0m
_cod_original_cell_volume        2188.9(6)
_cod_database_code               7052624
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
N1 N 0.1000(6) 0.8293(3) 0.2368(3) 0.0373(13) Uani 1 1 d . . .
N2 N -0.0254(6) 0.9421(3) 0.3198(3) 0.0405(14) Uani 1 1 d . . .
N3 N 0.0558(6) 1.0983(3) 0.3370(3) 0.0375(13) Uani 1 1 d . . .
N4 N 0.2673(6) 1.1350(3) 0.2754(3) 0.0359(13) Uani 1 1 d . . .
N5 N 0.4070(6) 1.0172(3) 0.1920(3) 0.0342(13) Uani 1 1 d . . .
N6 N 0.3213(6) 0.8688(3) 0.1706(3) 0.0358(13) Uani 1 1 d . . .
N7 N 0.1897(6) 0.9816(3) 0.2564(3) 0.0323(13) Uani 1 1 d . . .
N8 N 0.2213(6) 0.7214(3) 0.1459(3) 0.0404(14) Uani 1 1 d . . .
N9 N -0.1577(6) 1.0552(3) 0.3954(3) 0.0393(14) Uani 1 1 d . . .
N10 N 0.4762(6) 1.1653(3) 0.2095(3) 0.0386(14) Uani 1 1 d . . .
C1 C 0.2119(8) 0.8113(4) 0.1864(4) 0.0392(17) Uani 1 1 d . . .
C2 C 0.0850(7) 0.9162(4) 0.2717(4) 0.0367(16) Uani 1 1 d . . .
C3 C -0.0385(8) 1.0310(4) 0.3491(4) 0.0363(16) Uani 1 1 d . . .
C4 C 0.1682(8) 1.0733(4) 0.2903(4) 0.0346(16) Uani 1 1 d . . .
C5 C 0.3780(8) 1.1045(4) 0.2266(4) 0.0371(16) Uani 1 1 d . . .
C6 C 0.3060(8) 0.9562(4) 0.2065(4) 0.0381(17) Uani 1 1 d . . .
C7 C 0.3159(8) 0.6936(4) 0.0813(5) 0.050(2) Uani 1 1 d . . .
C8 C 0.2837(10) 0.7098(4) 0.0115(5) 0.062(2) Uani 1 1 d . . .
H8 H 0.1958 0.7414 0.0059 0.074 Uiso 1 1 calc R . .
C9 C 0.3762(14) 0.6813(6) -0.0506(5) 0.094(3) Uani 1 1 d . . .
H9 H 0.3551 0.6945 -0.0981 0.113 Uiso 1 1 calc R . .
C10 C 0.5005(16) 0.6330(6) -0.0426(8) 0.119(5) Uani 1 1 d . . .
H10 H 0.5627 0.6106 -0.0858 0.143 Uiso 1 1 calc R . .
C11 C 0.5336(12) 0.6178(6) 0.0268(8) 0.105(4) Uani 1 1 d . . .
H11 H 0.6220 0.5866 0.0322 0.126 Uiso 1 1 calc R . .
C12 C 0.4440(9) 0.6459(5) 0.0888(5) 0.067(2) Uani 1 1 d . . .
H12 H 0.4680 0.6335 0.1366 0.081 Uiso 1 1 calc R . .
C13 C 0.1209(8) 0.6496(4) 0.1607(4) 0.0395(17) Uani 1 1 d . . .
C14 C -0.0026(9) 0.5985(5) 0.1023(5) 0.058(2) Uani 1 1 d . . .
H14 H -0.0256 0.6108 0.0544 0.070 Uiso 1 1 calc R . .
C15 C -0.0970(10) 0.5263(5) 0.1143(5) 0.075(2) Uani 1 1 d . . .
H15 H -0.1815 0.4879 0.0735 0.090 Uiso 1 1 calc R . .
C16 C -0.0640(10) 0.5130(5) 0.1854(5) 0.062(2) Uani 1 1 d . . .
H16 H -0.1298 0.4665 0.1948 0.075 Uiso 1 1 calc R . .
C17 C 0.0600(10) 0.5644(5) 0.2426(5) 0.058(2) Uani 1 1 d . . .
H17 H 0.0823 0.5528 0.2909 0.069 Uiso 1 1 calc R . .
C18 C 0.1573(8) 0.6358(4) 0.2312(4) 0.0463(18) Uani 1 1 d . . .
H18 H 0.2446 0.6726 0.2711 0.056 Uiso 1 1 calc R . .
C19 C -0.2684(8) 0.9865(4) 0.4074(4) 0.0349(16) Uani 1 1 d . . .
C20 C -0.3913(8) 0.9366(4) 0.3488(4) 0.0440(18) Uani 1 1 d . . .
H20 H -0.4030 0.9453 0.2987 0.053 Uiso 1 1 calc R . .
C21 C -0.5025(8) 0.8718(5) 0.3612(5) 0.0502(19) Uani 1 1 d . . .
H21 H -0.5896 0.8366 0.3205 0.060 Uiso 1 1 calc R . .
C22 C -0.4796(9) 0.8618(5) 0.4345(5) 0.0510(19) Uani 1 1 d . . .
H22 H -0.5528 0.8182 0.4438 0.061 Uiso 1 1 calc R . .
C23 C -0.3566(9) 0.9116(5) 0.4948(5) 0.055(2) Uani 1 1 d . . .
H23 H -0.3450 0.9036 0.5452 0.066 Uiso 1 1 calc R . .
C24 C -0.2472(8) 0.9753(4) 0.4799(4) 0.0460(18) Uani 1 1 d . . .
H24 H -0.1591 1.0103 0.5202 0.055 Uiso 1 1 calc R . .
C25 C -0.1916(8) 1.1470(4) 0.4287(4) 0.0427(17) Uani 1 1 d . . .
C26 C -0.3380(8) 1.1665(5) 0.4029(4) 0.0510(19) Uani 1 1 d . . .
H26 H -0.4117 1.1206 0.3614 0.061 Uiso 1 1 calc R . .
C27 C -0.3794(10) 1.2536(5) 0.4373(5) 0.061(2) Uani 1 1 d . . .
H27 H -0.4797 1.2674 0.4186 0.074 Uiso 1 1 calc R . .
C28 C -0.2733(11) 1.3184(6) 0.4983(5) 0.072(2) Uani 1 1 d . . .
H28 H -0.3012 1.3773 0.5233 0.086 Uiso 1 1 calc R . .
C29 C -0.1270(10) 1.2986(5) 0.5234(5) 0.074(3) Uani 1 1 d . . .
H29 H -0.0517 1.3448 0.5638 0.089 Uiso 1 1 calc R . .
C30 C -0.0874(9) 1.2113(5) 0.4903(5) 0.063(2) Uani 1 1 d . . .
H30 H 0.0110 1.1969 0.5104 0.076 Uiso 1 1 calc R . .
C31 C 0.4483(8) 1.2597(4) 0.2308(4) 0.0419(17) Uani 1 1 d . . .
C32 C 0.3033(8) 1.2758(4) 0.1975(4) 0.054(2) Uani 1 1 d . . .
H32 H 0.2233 1.2272 0.1631 0.064 Uiso 1 1 calc R . .
C33 C 0.2790(10) 1.3658(5) 0.2161(5) 0.065(2) Uani 1 1 d . . .
H33 H 0.1800 1.3791 0.1955 0.078 Uiso 1 1 calc R . .
C34 C 0.3974(11) 1.4350(5) 0.2641(5) 0.074(3) Uani 1 1 d . . .
H34 H 0.3783 1.4959 0.2773 0.089 Uiso 1 1 calc R . .
C35 C 0.5417(10) 1.4179(5) 0.2931(5) 0.069(2) Uani 1 1 d . . .
H35 H 0.6244 1.4666 0.3243 0.083 Uiso 1 1 calc R . .
C36 C 0.5677(9) 1.3277(4) 0.2767(4) 0.052(2) Uani 1 1 d . . .
H36 H 0.6671 1.3147 0.2973 0.063 Uiso 1 1 calc R . .
C37 C 0.6050(8) 1.1380(4) 0.1597(4) 0.0387(17) Uani 1 1 d . . .
C38 C 0.5731(8) 1.1130(4) 0.0787(4) 0.0443(18) Uani 1 1 d . . .
H38 H 0.4662 1.1108 0.0542 0.053 Uiso 1 1 calc R . .
C39 C 0.6968(10) 1.0901(5) 0.0307(5) 0.057(2) Uani 1 1 d . . .
H39 H 0.6751 1.0719 -0.0266 0.068 Uiso 1 1 calc R . .
C40 C 0.8499(10) 1.0944(5) 0.0675(5) 0.059(2) Uani 1 1 d . . .
H40 H 0.9350 1.0791 0.0353 0.070 Uiso 1 1 calc R . .
C41 C 0.8822(8) 1.1200(5) 0.1493(5) 0.057(2) Uani 1 1 d . . .
H41 H 0.9894 1.1231 0.1740 0.068 Uiso 1 1 calc R . .
C42 C 0.7581(9) 1.1417(4) 0.1967(5) 0.054(2) Uani 1 1 d . . .
H42 H 0.7790 1.1588 0.2539 0.065 Uiso 1 1 calc R . .
O1 O 0.5621(8) 0.6467(4) 0.2860(4) 0.104(2) Uani 1 1 d . . .
O2 O 0.7340(8) 0.6665(4) 0.3886(4) 0.104(2) Uani 1 1 d . . .
N11 N 0.6927(9) 0.6776(4) 0.3265(6) 0.073(2) Uani 1 1 d . . .
C43 C 0.8081(9) 0.7358(5) 0.3000(5) 0.082(3) Uani 1 1 d . . .
H43A H 0.8035 0.7997 0.3314 0.123 Uiso 1 1 calc R . .
H43B H 0.7779 0.7232 0.2422 0.123 Uiso 1 1 calc R . .
H43C H 0.9187 0.7227 0.3090 0.123 Uiso 1 1 calc R . .
O3 O 0.0991(15) 0.4748(6) 0.4121(8) 0.220(6) Uani 1 1 d . . .
O4 O -0.0342(12) 0.3638(9) 0.3292(7) 0.219(6) Uani 1 1 d . . .
N12 N 0.0728(12) 0.4024(7) 0.3837(7) 0.104(3) Uani 1 1 d . . .
C44 C 0.1756(13) 0.3423(7) 0.4037(7) 0.130(4) Uani 1 1 d . . .
H44A H 0.1082 0.2861 0.3983 0.195 Uiso 1 1 calc R . .
H44B H 0.2301 0.3723 0.4596 0.195 Uiso 1 1 calc R . .
H44C H 0.2572 0.3284 0.3664 0.195 Uiso 1 1 calc R . .
O5 O 0.9622(7) 0.9035(5) 0.1060(4) 0.093(2) Uani 1 1 d . . .
O6 O 0.7960(9) 0.8388(6) -0.0007(5) 0.152(4) Uani 1 1 d . . .
N13 N 0.8278(9) 0.8695(5) 0.0732(5) 0.073(2) Uani 1 1 d . . .
C45 C 0.6907(9) 0.8771(6) 0.1175(5) 0.074(2) Uani 1 1 d . . .
H45A H 0.7218 0.8712 0.1695 0.111 Uiso 1 1 calc R . .
H45B H 0.6016 0.8290 0.0857 0.111 Uiso 1 1 calc R . .
H45C H 0.6553 0.9362 0.1273 0.111 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
C2 N1 C1 115.5(5) . . ?
C2 N2 C3 117.4(6) . . ?
C4 N3 C3 116.2(5) . . ?
C5 N4 C4 117.0(5) . . ?
C6 N5 C5 114.8(5) . . ?
C6 N6 C1 114.3(5) . . ?
C6 N7 C4 120.3(5) . . ?
C6 N7 C2 120.6(5) . . ?
C4 N7 C2 119.0(5) . . ?
C1 N8 C7 121.0(6) . . ?
C1 N8 C13 121.9(6) . . ?
C7 N8 C13 116.8(5) . . ?
C3 N9 C25 123.0(6) . . ?
C3 N9 C19 120.0(5) . . ?
C25 N9 C19 116.8(5) . . ?
C5 N10 C37 121.2(5) . . ?
C5 N10 C31 122.4(5) . . ?
C37 N10 C31 116.0(5) . . ?
N1 C1 N6 129.5(6) . . ?
N1 C1 N8 116.0(6) . . ?
N6 C1 N8 114.5(6) . . ?
N2 C2 N1 121.3(6) . . ?
N2 C2 N7 119.6(6) . . ?
N1 C2 N7 119.1(6) . . ?
N2 C3 N9 116.2(6) . . ?
N2 C3 N3 126.8(6) . . ?
N9 C3 N3 117.0(6) . . ?
N3 C4 N4 120.4(6) . . ?
N3 C4 N7 120.8(6) . . ?
N4 C4 N7 118.8(6) . . ?
N4 C5 N10 117.8(6) . . ?
N4 C5 N5 127.6(6) . . ?
N10 C5 N5 114.6(6) . . ?
N5 C6 N6 117.9(6) . . ?
N5 C6 N7 121.4(5) . . ?
N6 C6 N7 120.7(6) . . ?
C8 C7 C12 119.1(7) . . ?
C8 C7 N8 122.3(6) . . ?
C12 C7 N8 118.5(7) . . ?
C9 C8 C7 121.1(8) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 118.9(9) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.9(10) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.9(10) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.0(8) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C14 C13 C18 123.0(7) . . ?
C14 C13 N8 118.0(6) . . ?
C18 C13 N8 119.0(6) . . ?
C13 C14 C15 118.6(8) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.9(8) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 117.5(7) . . ?
C13 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 C24 121.2(7) . . ?
C20 C19 N9 120.5(6) . . ?
C24 C19 N9 118.3(6) . . ?
C19 C20 C21 120.8(7) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 117.2(7) . . ?
C22 C21 H21 121.4 . . ?
C20 C21 H21 121.4 . . ?
C23 C22 C21 123.1(7) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C22 C23 C24 118.0(7) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C19 C24 C23 119.7(7) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C30 C25 C26 120.3(6) . . ?
C30 C25 N9 120.6(6) . . ?
C26 C25 N9 118.8(6) . . ?
C25 C26 C27 120.6(7) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.2(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 120.8(8) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.1(7) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C36 C31 C32 122.3(6) . . ?
C36 C31 N10 119.6(6) . . ?
C32 C31 N10 117.9(6) . . ?
C31 C32 C33 117.7(7) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 121.1(7) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.7(8) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 118.8(7) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C38 C37 C42 121.1(7) . . ?
C38 C37 N10 119.5(6) . . ?
C42 C37 N10 119.3(6) . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.9(7) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C41 C40 C39 121.1(7) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C37 C42 C41 119.1(7) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.5 . . ?
O2 N11 O1 123.8(8) . . ?
O2 N11 C43 118.2(8) . . ?
O1 N11 C43 118.0(8) . . ?
N11 C43 H43A 109.5 . . ?
N11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O3 N12 O4 123.5(14) . . ?
O3 N12 C44 122.4(13) . . ?
O4 N12 C44 113.8(12) . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 N13 O6 121.3(8) . . ?
O5 N13 C45 121.9(8) . . ?
O6 N13 C45 115.9(8) . . ?
N13 C45 H45A 109.5 . . ?
N13 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N13 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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
N1 C2 1.327(7) . ?
N1 C1 1.335(8) . ?
N2 C2 1.311(7) . ?
N2 C3 1.347(7) . ?
N3 C4 1.308(7) . ?
N3 C3 1.360(7) . ?
N4 C5 1.335(7) . ?
N4 C4 1.338(7) . ?
N5 C6 1.336(7) . ?
N5 C5 1.365(7) . ?
N6 C6 1.337(7) . ?
N6 C1 1.349(8) . ?
N7 C6 1.369(7) . ?
N7 C4 1.409(7) . ?
N7 C2 1.413(7) . ?
N8 C1 1.372(7) . ?
N8 C7 1.419(8) . ?
N8 C13 1.467(8) . ?
N9 C3 1.348(7) . ?
N9 C25 1.440(7) . ?
N9 C19 1.451(8) . ?
N10 C5 1.344(7) . ?
N10 C37 1.457(8) . ?
N10 C31 1.467(7) . ?
C7 C8 1.369(9) . ?
C7 C12 1.399(9) . ?
C8 C9 1.376(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.356(9) . ?
C13 C18 1.365(8) . ?
C14 C15 1.422(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.350(8) . ?
C19 C24 1.364(8) . ?
C20 C21 1.410(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.363(9) . ?
C25 C26 1.373(8) . ?
C26 C27 1.399(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.356(8) . ?
C31 C32 1.390(8) . ?
C32 C33 1.397(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.345(8) . ?
C37 C42 1.371(8) . ?
C38 C39 1.395(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.367(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.357(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1 N11 1.204(8) . ?
O2 N11 1.208(8) . ?
N11 C43 1.494(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O3 N12 1.073(10) . ?
O4 N12 1.193(11) . ?
N12 C44 1.465(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O5 N13 1.194(8) . ?
O6 N13 1.221(8) . ?
N13 C45 1.439(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O1 0.95 2.63 3.558(11) 164.4 .
C18 H18 O1 0.95 2.73 3.403(9) 128.4 .
C45 H45C N5 0.98 2.69 3.452(9) 135.3 .
C36 H36 O4 0.95 2.49 3.306(13) 144.3 1_665
C43 H43A N2 0.98 2.65 3.329(9) 127.0 1_655
C41 H41 N4 0.95 2.76 3.689(9) 167.4 1_655
C38 H38 O6 0.95 2.63 3.539(11) 161.3 2_675
C32 H32 O6 0.95 2.68 3.300(11) 123.1 2_675
C40 H40 O6 0.95 2.72 3.494(10) 139.5 2_775
C34 H34 O1 0.95 2.67 3.392(10) 133.3 1_565
C28 H28 O3 0.95 2.58 3.226(14) 125.7 2_576
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
C2 N1 C1 N6 6.0(9) . . . . ?
C2 N1 C1 N8 -176.0(5) . . . . ?
C6 N6 C1 N1 -5.5(9) . . . . ?
C6 N6 C1 N8 176.5(5) . . . . ?
C7 N8 C1 N1 169.5(6) . . . . ?
C13 N8 C1 N1 -3.4(8) . . . . ?
C7 N8 C1 N6 -12.1(8) . . . . ?
C13 N8 C1 N6 175.0(6) . . . . ?
C3 N2 C2 N1 -176.3(6) . . . . ?
C3 N2 C2 N7 3.3(8) . . . . ?
C1 N1 C2 N2 177.1(5) . . . . ?
C1 N1 C2 N7 -2.6(8) . . . . ?
C6 N7 C2 N2 179.9(5) . . . . ?
C4 N7 C2 N2 -2.8(8) . . . . ?
C6 N7 C2 N1 -0.4(8) . . . . ?
C4 N7 C2 N1 176.9(5) . . . . ?
C2 N2 C3 N9 177.1(5) . . . . ?
C2 N2 C3 N3 -3.0(9) . . . . ?
C25 N9 C3 N2 -177.6(6) . . . . ?
C19 N9 C3 N2 -3.3(8) . . . . ?
C25 N9 C3 N3 2.5(9) . . . . ?
C19 N9 C3 N3 176.8(5) . . . . ?
C4 N3 C3 N2 1.8(9) . . . . ?
C4 N3 C3 N9 -178.3(5) . . . . ?
C3 N3 C4 N4 -179.6(5) . . . . ?
C3 N3 C4 N7 -1.0(8) . . . . ?
C5 N4 C4 N3 -179.4(5) . . . . ?
C5 N4 C4 N7 2.0(8) . . . . ?
C6 N7 C4 N3 178.9(5) . . . . ?
C2 N7 C4 N3 1.6(8) . . . . ?
C6 N7 C4 N4 -2.5(8) . . . . ?
C2 N7 C4 N4 -179.8(5) . . . . ?
C4 N4 C5 N10 178.6(5) . . . . ?
C4 N4 C5 N5 -2.7(9) . . . . ?
C37 N10 C5 N4 177.2(5) . . . . ?
C31 N10 C5 N4 -10.5(9) . . . . ?
C37 N10 C5 N5 -1.7(8) . . . . ?
C31 N10 C5 N5 170.6(5) . . . . ?
C6 N5 C5 N4 3.5(9) . . . . ?
C6 N5 C5 N10 -177.8(5) . . . . ?
C5 N5 C6 N6 176.1(5) . . . . ?
C5 N5 C6 N7 -3.6(8) . . . . ?
C1 N6 C6 N5 -178.2(5) . . . . ?
C1 N6 C6 N7 1.6(8) . . . . ?
C4 N7 C6 N5 3.4(8) . . . . ?
C2 N7 C6 N5 -179.3(5) . . . . ?
C4 N7 C6 N6 -176.4(5) . . . . ?
C2 N7 C6 N6 0.9(8) . . . . ?
C1 N8 C7 C8 -61.9(9) . . . . ?
C13 N8 C7 C8 111.3(7) . . . . ?
C1 N8 C7 C12 119.6(7) . . . . ?
C13 N8 C7 C12 -67.1(8) . . . . ?
C12 C7 C8 C9 -0.9(11) . . . . ?
N8 C7 C8 C9 -179.3(7) . . . . ?
C7 C8 C9 C10 1.9(12) . . . . ?
C8 C9 C10 C11 -2.7(14) . . . . ?
C9 C10 C11 C12 2.4(16) . . . . ?
C10 C11 C12 C7 -1.3(14) . . . . ?
C8 C7 C12 C11 0.5(11) . . . . ?
N8 C7 C12 C11 179.0(7) . . . . ?
C1 N8 C13 C14 107.9(7) . . . . ?
C7 N8 C13 C14 -65.3(8) . . . . ?
C1 N8 C13 C18 -73.4(7) . . . . ?
C7 N8 C13 C18 113.4(7) . . . . ?
C18 C13 C14 C15 -1.1(10) . . . . ?
N8 C13 C14 C15 177.5(6) . . . . ?
C13 C14 C15 C16 2.5(11) . . . . ?
C14 C15 C16 C17 -2.8(12) . . . . ?
C15 C16 C17 C18 1.7(11) . . . . ?
C14 C13 C18 C17 0.0(9) . . . . ?
N8 C13 C18 C17 -178.6(5) . . . . ?
C16 C17 C18 C13 -0.3(10) . . . . ?
C3 N9 C19 C20 -77.9(7) . . . . ?
C25 N9 C19 C20 96.8(7) . . . . ?
C3 N9 C19 C24 103.7(7) . . . . ?
C25 N9 C19 C24 -81.7(7) . . . . ?
C24 C19 C20 C21 0.5(9) . . . . ?
N9 C19 C20 C21 -177.9(5) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C21 C22 C23 C24 -0.9(10) . . . . ?
C20 C19 C24 C23 -0.9(9) . . . . ?
N9 C19 C24 C23 177.5(6) . . . . ?
C22 C23 C24 C19 1.1(9) . . . . ?
C3 N9 C25 C30 -71.3(9) . . . . ?
C19 N9 C25 C30 114.2(7) . . . . ?
C3 N9 C25 C26 115.1(7) . . . . ?
C19 N9 C25 C26 -59.4(8) . . . . ?
C30 C25 C26 C27 2.5(11) . . . . ?
N9 C25 C26 C27 176.2(6) . . . . ?
C25 C26 C27 C28 -1.4(11) . . . . ?
C26 C27 C28 C29 1.8(12) . . . . ?
C27 C28 C29 C30 -3.3(13) . . . . ?
C26 C25 C30 C29 -3.8(11) . . . . ?
N9 C25 C30 C29 -177.4(7) . . . . ?
C28 C29 C30 C25 4.3(12) . . . . ?
C5 N10 C31 C36 124.4(7) . . . . ?
C37 N10 C31 C36 -63.0(8) . . . . ?
C5 N10 C31 C32 -60.5(9) . . . . ?
C37 N10 C31 C32 112.1(7) . . . . ?
C36 C31 C32 C33 -3.4(10) . . . . ?
N10 C31 C32 C33 -178.3(6) . . . . ?
C31 C32 C33 C34 1.7(11) . . . . ?
C32 C33 C34 C35 1.3(12) . . . . ?
C33 C34 C35 C36 -2.8(13) . . . . ?
C32 C31 C36 C35 2.0(11) . . . . ?
N10 C31 C36 C35 176.9(6) . . . . ?
C34 C35 C36 C31 1.1(11) . . . . ?
C5 N10 C37 C38 89.5(7) . . . . ?
C31 N10 C37 C38 -83.2(7) . . . . ?
C5 N10 C37 C42 -92.9(7) . . . . ?
C31 N10 C37 C42 94.4(7) . . . . ?
C42 C37 C38 C39 0.0(9) . . . . ?
N10 C37 C38 C39 177.5(6) . . . . ?
C37 C38 C39 C40 -0.5(10) . . . . ?
C38 C39 C40 C41 0.2(10) . . . . ?
C39 C40 C41 C42 0.5(11) . . . . ?
C38 C37 C42 C41 0.8(10) . . . . ?
N10 C37 C42 C41 -176.8(6) . . . . ?
C40 C41 C42 C37 -1.0(10) . . . . ?
