#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:27:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178783 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/37/4103738.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_4103738
loop_
_publ_author_name
'Kenneth E. Maly'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of
 Hexaphenylbenzene and Related Compounds
;
_journal_name_full               'J. Am. Chem. Soc.'
_journal_page_first              4306
_journal_page_last               4322
_journal_paper_doi               10.1021/ja067571x
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C42 H62 N15 O7 S6'
_chemical_formula_weight         1081.43
_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                105.291(5)
_cell_angle_beta                 97.289(6)
_cell_angle_gamma                93.544(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4178(11)
_cell_length_b                   16.424(2)
_cell_length_c                   20.251(3)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.74
_cell_measurement_theta_min      2.80
_cell_volume                     2665.5(6)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker AXS Smart 4K/Platform'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24665
_diffrn_reflns_theta_full        52.89
_diffrn_reflns_theta_max         52.89
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.67
_diffrn_standards_number         58
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.9200
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0792
_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)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                2849
_reflns_number_total             5999
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw834
_cod_original_cell_volume        2665.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4103738
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 0.8831(6) 0.9325(3) -0.0029(3) 0.0428(15) Uani 1 1 d . . .
C2 C 0.9152(6) 1.0043(3) 0.0576(3) 0.0357(14) Uani 1 1 d . . .
C3 C 1.0316(6) 1.0675(3) 0.0593(3) 0.0401(15) Uani 1 1 d . . .
C10 C 0.7612(6) 0.8620(3) -0.0087(2) 0.0382(14) Uani 1 1 d . . .
C11 C 0.5957(6) 0.8728(3) -0.0198(3) 0.0496(16) Uani 1 1 d . . .
H11 H 0.5617 0.9262 -0.0223 0.060 Uiso 1 1 calc . . .
C12 C 0.4777(6) 0.8005(3) -0.0273(2) 0.0414(15) Uani 1 1 d . . .
H12 H 0.3654 0.8060 -0.0330 0.050 Uiso 1 1 calc . . .
C13 C 0.5348(7) 0.7247(3) -0.0259(3) 0.0465(16) Uani 1 1 d . . .
C14 C 0.6975(7) 0.7145(3) -0.0109(3) 0.0447(15) Uani 1 1 d . . .
H14 H 0.7328 0.6624 -0.0058 0.054 Uiso 1 1 calc . . .
C15 C 0.8048(6) 0.7848(4) -0.0040(2) 0.0425(15) Uani 1 1 d . . .
H15 H 0.9165 0.7789 0.0047 0.051 Uiso 1 1 calc . . .
C16 C 0.4091(8) 0.6482(4) -0.0334(3) 0.0530(17) Uani 1 1 d . . .
C17 C 0.1707(8) 0.5981(4) -0.0109(3) 0.066(2) Uani 1 1 d . . .
C18 C 0.3255(9) 0.5094(4) -0.0682(3) 0.0644(19) Uani 1 1 d . . .
N10 N 0.4503(5) 0.5693(3) -0.0664(2) 0.0599(14) Uani 1 1 d . . .
N11 N 0.2788(7) 0.6697(3) -0.0092(2) 0.0611(14) Uani 1 1 d . . .
N12 N 0.1915(7) 0.5210(3) -0.0433(3) 0.0699(16) Uani 1 1 d . . .
N13 N 0.3503(5) 0.4308(3) -0.1084(3) 0.0731(16) Uani 1 1 d . . .
H13A H 0.2751 0.3881 -0.1172 0.110 Uiso 1 1 calc . . .
H13B H 0.4413 0.4232 -0.1252 0.110 Uiso 1 1 calc . . .
N14 N 0.0358(6) 0.6164(3) 0.0185(3) 0.0716(16) Uani 1 1 d . . .
H14A H -0.0395 0.5755 0.0157 0.107 Uiso 1 1 calc . . .
H14B H 0.0239 0.6691 0.0402 0.107 Uiso 1 1 calc . . .
C20 C 0.8316(7) 1.0054(4) 0.1183(3) 0.0438(15) Uani 1 1 d . . .
C21 C 0.7317(6) 1.0680(3) 0.1377(3) 0.0425(15) Uani 1 1 d . . .
H21 H 0.7104 1.1058 0.1101 0.051 Uiso 1 1 calc . . .
C22 C 0.6579(6) 1.0766(3) 0.2008(3) 0.0454(15) Uani 1 1 d . . .
H22 H 0.5865 1.1185 0.2141 0.055 Uiso 1 1 calc . . .
C23 C 0.6967(6) 1.0204(4) 0.2411(3) 0.0419(15) Uani 1 1 d . . .
C24 C 0.7905(6) 0.9547(3) 0.2192(3) 0.0441(15) Uani 1 1 d . . .
H24 H 0.8100 0.9148 0.2450 0.053 Uiso 1 1 calc . . .
C25 C 0.8572(6) 0.9486(3) 0.1562(3) 0.0366(14) Uani 1 1 d . . .
H25 H 0.9211 0.9037 0.1405 0.044 Uiso 1 1 calc . . .
C26 C 0.6299(7) 1.0322(5) 0.3078(3) 0.0523(17) Uani 1 1 d . . .
C27 C 0.4988(7) 1.1080(4) 0.3923(3) 0.0531(17) Uani 1 1 d . . .
C28 C 0.6076(8) 0.9919(4) 0.4062(4) 0.0611(18) Uani 1 1 d . . .
N20 N 0.6692(5) 0.9760(3) 0.3426(3) 0.0576(14) Uani 1 1 d . . .
N21 N 0.5496(6) 1.0997(3) 0.3289(3) 0.0570(14) Uani 1 1 d . . .
N22 N 0.5228(6) 1.0551(4) 0.4299(2) 0.0612(14) Uani 1 1 d . . .
N23 N 0.4105(6) 1.1743(3) 0.4118(2) 0.0621(14) Uani 1 1 d . . .
H23A H 0.3682 1.1822 0.4503 0.093 Uiso 1 1 calc . . .
H23B H 0.3954 1.2094 0.3859 0.093 Uiso 1 1 calc . . .
N24 N 0.6384(6) 0.9359(3) 0.4432(2) 0.0662(15) Uani 1 1 d . . .
H241 H 0.6019 0.9417 0.4829 0.099 Uiso 1 1 calc . . .
H242 H 0.6950 0.8934 0.4277 0.099 Uiso 1 1 calc . . .
C30 C 1.0785(6) 1.1372(3) 0.1251(2) 0.0386(15) Uani 1 1 d . . .
C31 C 1.0112(6) 1.2128(3) 0.1355(2) 0.0406(15) Uani 1 1 d . . .
H31 H 0.9329 1.2215 0.1006 0.049 Uiso 1 1 calc . . .
C32 C 1.0591(6) 1.2796(3) 0.1998(3) 0.0447(15) Uani 1 1 d . . .
H32 H 1.0076 1.3304 0.2087 0.054 Uiso 1 1 calc . . .
C33 C 1.1838(7) 1.2671(4) 0.2485(3) 0.0467(16) Uani 1 1 d . . .
C34 C 1.2545(6) 1.1945(3) 0.2372(2) 0.0432(15) Uani 1 1 d . . .
H34 H 1.3375 1.1873 0.2711 0.052 Uiso 1 1 calc . . .
C35 C 1.2056(6) 1.1268(3) 0.1738(3) 0.0480(16) Uani 1 1 d . . .
H35 H 1.2583 1.0764 0.1653 0.058 Uiso 1 1 calc . . .
C36 C 1.2328(7) 1.3361(4) 0.3125(3) 0.0439(15) Uani 1 1 d . . .
C37 C 1.2007(9) 1.4685(4) 0.3819(3) 0.0640(19) Uani 1 1 d . . .
C38 C 1.4018(8) 1.3976(4) 0.4111(3) 0.0588(18) Uani 1 1 d . . .
N30 N 1.3550(5) 1.3257(3) 0.3555(2) 0.0548(13) Uani 1 1 d . . .
N31 N 1.1465(5) 1.4033(3) 0.3219(2) 0.0545(14) Uani 1 1 d . . .
N32 N 1.3305(7) 1.4655(3) 0.4249(2) 0.0642(15) Uani 1 1 d . . .
N33 N 1.5339(6) 1.3894(3) 0.4576(2) 0.0703(15) Uani 1 1 d . . .
H33A H 1.5668 1.4305 0.4957 0.105 Uiso 1 1 calc . . .
H33B H 1.5840 1.3432 0.4488 0.105 Uiso 1 1 calc . . .
N34 N 1.1208(6) 1.5349(3) 0.3938(2) 0.0639(15) Uani 1 1 d . . .
H34A H 1.1533 1.5778 0.4306 0.096 Uiso 1 1 calc . . .
H34B H 1.0343 1.5368 0.3651 0.096 Uiso 1 1 calc . . .
O100 O -0.145(2) 0.7332(11) 0.1753(9) 0.142(6) Uani 1 1 d . . .
S40 S 0.7310(13) 0.4213(7) 0.2475(5) 0.202(4) Uiso 1 1 d D A 1
O40 O 0.763(2) 0.4954(9) 0.3105(9) 0.201(9) Uiso 1 1 d D A 1
C40 C 0.528(2) 0.4251(15) 0.2262(14) 0.199(14) Uiso 1 1 d D A 1
H40A H 0.4705 0.4082 0.2604 0.299 Uiso 1 1 calc R A 1
H40B H 0.4901 0.3863 0.1802 0.299 Uiso 1 1 calc R A 1
H40C H 0.5069 0.4830 0.2257 0.299 Uiso 1 1 calc R A 1
C41 C 0.709(3) 0.3312(11) 0.2819(13) 0.177(13) Uiso 1 1 d D A 1
H41A H 0.8120 0.3254 0.3082 0.266 Uiso 1 1 calc R A 1
H41B H 0.6768 0.2796 0.2438 0.266 Uiso 1 1 calc R A 1
H41C H 0.6268 0.3394 0.3126 0.266 Uiso 1 1 calc R A 1
S50 S 0.7083(17) 0.6919(6) 0.4020(4) 0.358(12) Uani 1 1 d D B 1
O50 O 0.703(2) 0.7747(8) 0.4535(7) 0.151 Uiso 1 1 d D B 1
C50 C 0.506(2) 0.6588(15) 0.3819(12) 0.156 Uiso 1 1 d D B 1
H50A H 0.4730 0.6329 0.4170 0.234 Uiso 1 1 calc R B 1
H50B H 0.4852 0.6170 0.3365 0.234 Uiso 1 1 calc R B 1
H50C H 0.4458 0.7076 0.3808 0.234 Uiso 1 1 calc R B 1
C51 C 0.725(3) 0.7195(15) 0.3224(8) 0.154 Uiso 1 1 d D B 1
H51A H 0.6253 0.6981 0.2898 0.230 Uiso 1 1 calc R B 1
H51B H 0.8158 0.6939 0.3023 0.230 Uiso 1 1 calc R B 1
H51C H 0.7416 0.7813 0.3320 0.230 Uiso 1 1 calc R B 1
S60 S 0.9501(10) 0.2990(5) 0.4313(5) 0.171(3) Uani 1 1 d D C 1
O60 O 0.7850(16) 0.2942(10) 0.3919(8) 0.154 Uiso 1 1 d D C 1
C60 C 0.893(3) 0.2958(15) 0.5096(9) 0.156 Uiso 1 1 d D C 1
H60A H 0.7813 0.2706 0.5020 0.233 Uiso 1 1 calc R C 1
H60B H 0.9020 0.3536 0.5404 0.233 Uiso 1 1 calc R C 1
H60C H 0.9633 0.2614 0.5309 0.233 Uiso 1 1 calc R C 1
C61 C 0.998(3) 0.1905(11) 0.4078(11) 0.157 Uiso 1 1 d D C 1
H61A H 0.9670 0.1623 0.4420 0.236 Uiso 1 1 calc R C 1
H61B H 1.1139 0.1894 0.4067 0.236 Uiso 1 1 calc R C 1
H61C H 0.9389 0.1608 0.3620 0.236 Uiso 1 1 calc R C 1
S70 S 0.2215(12) 0.5679(5) 0.1618(4) 0.152(3) Uani 1 1 d D D 1
O70 O 0.3897(14) 0.5940(8) 0.1981(8) 0.124(6) Uani 1 1 d D D 1
C70 C 0.119(3) 0.6012(15) 0.2308(12) 0.24(2) Uani 1 1 d D D 1
H70A H 0.1679 0.5817 0.2697 0.362 Uiso 1 1 calc R D 1
H70B H 0.0063 0.5775 0.2175 0.362 Uiso 1 1 calc R D 1
H70C H 0.1251 0.6633 0.2445 0.362 Uiso 1 1 calc R D 1
C71 C 0.192(3) 0.4567(9) 0.1575(12) 0.171(14) Uani 1 1 d D D 1
H71A H 0.2662 0.4256 0.1286 0.257 Uiso 1 1 calc R D 1
H71B H 0.0811 0.4345 0.1372 0.257 Uiso 1 1 calc R D 1
H71C H 0.2143 0.4496 0.2042 0.257 Uiso 1 1 calc R D 1
S80 S 0.054(2) 0.8771(8) 0.3887(10) 0.314(8) Uani 1 1 d D E 1
O80 O 0.038(2) 0.8081(14) 0.3029(11) 0.168 Uiso 1 1 d D E 1
C80 C 0.215(3) 0.8165(17) 0.4026(16) 0.170 Uiso 1 1 d D E 1
H80A H 0.2499 0.8272 0.4524 0.255 Uiso 1 1 calc R E 1
H80B H 0.3049 0.8327 0.3807 0.255 Uiso 1 1 calc R E 1
H80C H 0.1794 0.7561 0.3822 0.255 Uiso 1 1 calc R E 1
C81 C -0.068(3) 0.8084(16) 0.4200(13) 0.138 Uiso 1 1 d D E 1
H81A H -0.1729 0.7932 0.3901 0.207 Uiso 1 1 calc R E 1
H81B H -0.0845 0.8370 0.4673 0.207 Uiso 1 1 calc R E 1
H81C H -0.0156 0.7568 0.4199 0.207 Uiso 1 1 calc R E 1
S90 S 0.2709(10) 0.8499(5) 0.1513(6) 0.208(5) Uani 1 1 d D F 1
O90 O 0.1208(15) 0.7901(9) 0.1279(8) 0.134 Uiso 1 1 d D F 1
C90 C 0.405(2) 0.7794(12) 0.1654(11) 0.133 Uiso 1 1 d D F 1
H90A H 0.3485 0.7225 0.1547 0.200 Uiso 1 1 calc R F 1
H90B H 0.4558 0.7968 0.2139 0.200 Uiso 1 1 calc R F 1
H90C H 0.4885 0.7787 0.1355 0.200 Uiso 1 1 calc R F 1
C91 C 0.264(2) 0.8977(13) 0.2418(8) 0.128 Uiso 1 1 d D F 1
H91A H 0.1631 0.8772 0.2540 0.192 Uiso 1 1 calc R F 1
H91B H 0.2706 0.9595 0.2508 0.192 Uiso 1 1 calc R F 1
H91C H 0.3552 0.8824 0.2698 0.192 Uiso 1 1 calc R F 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
C3 C1 C2 2_775 . 118.3(5) y
C3 C1 C10 2_775 . 119.8(4) y
C2 C1 C10 . . 121.8(5) y
C3 C2 C1 . . 118.3(5) y
C3 C2 C20 . . 121.6(4) y
C1 C2 C20 . . 119.9(5) y
C2 C3 C1 . 2_775 123.2(4) y
C2 C3 C30 . . 118.5(5) y
C1 C3 C30 2_775 . 118.2(4) y
C15 C10 C11 . . 118.7(5) y
C15 C10 C1 . . 121.0(5) y
C11 C10 C1 . . 120.3(5) y
C10 C11 C12 . . 118.8(5) y
C10 C11 H11 . . 120.6 ?
C12 C11 H11 . . 120.6 ?
C13 C12 C11 . . 117.6(5) y
C13 C12 H12 . . 121.2 ?
C11 C12 H12 . . 121.2 ?
C12 C13 C14 . . 123.8(5) y
C12 C13 C16 . . 117.5(5) y
C14 C13 C16 . . 118.3(5) y
C15 C14 C13 . . 116.2(5) y
C15 C14 H14 . . 121.9 ?
C13 C14 H14 . . 121.9 ?
C10 C15 C14 . . 124.6(5) y
C10 C15 H15 . . 117.7 ?
C14 C15 H15 . . 117.7 ?
N11 C16 N10 . . 130.1(5) y
N11 C16 C13 . . 113.6(6) y
N10 C16 C13 . . 116.3(6) y
N12 C17 N14 . . 121.4(6) y
N12 C17 N11 . . 122.7(7) y
N14 C17 N11 . . 115.7(6) y
N12 C18 N13 . . 120.4(6) y
N12 C18 N10 . . 128.4(6) y
N13 C18 N10 . . 110.9(7) y
C16 N10 C18 . . 108.3(5) y
C16 N11 C17 . . 112.7(6) y
C17 N12 C18 . . 117.0(6) y
C18 N13 H13A . . 120 ?
C18 N13 H13B . . 120 ?
H13A N13 H13B . . 120 ?
C17 N14 H14A . . 120 ?
C17 N14 H14B . . 120 ?
H14A N14 H14B . . 120 ?
C25 C20 C21 . . 120.0(6) y
C25 C20 C2 . . 121.6(6) y
C21 C20 C2 . . 118.3(6) y
C20 C21 C22 . . 120.4(5) y
C20 C21 H21 . . 119.8 ?
C22 C21 H21 . . 119.8 ?
C23 C22 C21 . . 117.7(5) y
C23 C22 H22 . . 121.2 ?
C21 C22 H22 . . 121.2 ?
C24 C23 C22 . . 121.4(5) y
C24 C23 C26 . . 120.6(6) y
C22 C23 C26 . . 118.0(6) y
C23 C24 C25 . . 118.1(5) y
C23 C24 H24 . . 120.9 ?
C25 C24 H24 . . 120.9 ?
C20 C25 C24 . . 122.1(5) y
C20 C25 H25 . . 119 ?
C24 C25 H25 . . 119 ?
N21 C26 N20 . . 126.8(6) y
N21 C26 C23 . . 118.3(7) y
N20 C26 C23 . . 114.7(6) y
N22 C27 N23 . . 121.1(6) y
N22 C27 N21 . . 124.5(6) y
N23 C27 N21 . . 114.2(7) y
N22 C28 N24 . . 119.5(7) y
N22 C28 N20 . . 124.9(6) y
N24 C28 N20 . . 115.6(7) y
C26 N20 C28 . . 112.3(5) y
C26 N21 C27 . . 114.6(5) y
C27 N22 C28 . . 116.8(6) y
C27 N23 H23A . . 120 ?
C27 N23 H23B . . 120 ?
H23A N23 H23B . . 120 ?
C28 N24 H241 . . 120 ?
C28 N24 H242 . . 120 ?
H241 N24 H242 . . 120 ?
C31 C30 C35 . . 120.0(4) y
C31 C30 C3 . . 121.4(5) y
C35 C30 C3 . . 118.3(5) y
C30 C31 C32 . . 120.4(5) y
C30 C31 H31 . . 119.8 ?
C32 C31 H31 . . 119.8 ?
C33 C32 C31 . . 118.5(5) y
C33 C32 H32 . . 120.7 ?
C31 C32 H32 . . 120.7 ?
C34 C33 C32 . . 121.1(4) y
C34 C33 C36 . . 121.2(6) y
C32 C33 C36 . . 117.7(6) y
C33 C34 C35 . . 120.8(5) y
C33 C34 H34 . . 119.6 ?
C35 C34 H34 . . 119.6 ?
C30 C35 C34 . . 119.0(5) y
C30 C35 H35 . . 120.5 ?
C34 C35 H35 . . 120.5 ?
N30 C36 N31 . . 126.1(5) y
N30 C36 C33 . . 117.0(6) y
N31 C36 C33 . . 116.9(5) y
N34 C37 N32 . . 120.1(5) y
N34 C37 N31 . . 117.5(6) y
N32 C37 N31 . . 122.4(6) y
N32 C38 N30 . . 126.6(6) y
N32 C38 N33 . . 119.0(5) y
N30 C38 N33 . . 114.2(6) y
C36 N30 C38 . . 112.6(5) y
C36 N31 C37 . . 115.0(5) y
C38 N32 C37 . . 117.0(5) y
C38 N33 H33A . . 120 ?
C38 N33 H33B . . 120 ?
H33A N33 H33B . . 120 ?
C37 N34 H34A . . 120 ?
C37 N34 H34B . . 120 ?
H34A N34 H34B . . 120 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C3 2_775 1.424(7) y
C1 C2 . 1.442(6) y
C1 C10 . 1.469(7) y
C2 C3 . 1.374(6) y
C2 C20 . 1.488(7) y
C3 C1 2_775 1.424(7) y
C3 C30 . 1.499(6) y
C10 C15 . 1.365(7) y
C10 C11 . 1.412(6) y
C11 C12 . 1.464(7) y
C11 H11 . 0.95 ?
C12 C13 . 1.368(6) y
C12 H12 . 0.95 ?
C13 C14 . 1.395(7) y
C13 C16 . 1.554(7) y
C14 C15 . 1.386(7) y
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 N11 . 1.289(6) y
C16 N10 . 1.380(7) y
C17 N12 . 1.297(7) y
C17 N14 . 1.361(7) y
C17 N11 . 1.433(7) y
C18 N12 . 1.298(7) y
C18 N13 . 1.376(7) y
C18 N10 . 1.384(7) y
N13 H13a . 0.88 ?
N13 H13b . 0.88 ?
N14 H14a . 0.88 ?
N14 H14b . 0.88 ?
C20 C25 . 1.367(7) y
C20 C21 . 1.376(7) y
C21 C22 . 1.469(7) y
C21 H21 . 0.95 ?
C22 C23 . 1.411(7) y
C22 H22 . 0.95 ?
C23 C24 . 1.388(7) y
C23 C26 . 1.499(8) y
C24 C25 . 1.440(7) y
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 N21 . 1.335(7) y
C26 N20 . 1.335(7) y
C27 N22 . 1.307(7) y
C27 N23 . 1.357(7) y
C27 N21 . 1.380(7) y
C28 N22 . 1.316(7) y
C28 N24 . 1.349(7) y
C28 N20 . 1.415(7) y
N23 H23a . 0.88 ?
N23 H23b . 0.88 ?
N24 H241 . 0.88 ?
N24 H242 . 0.88 ?
C30 C31 . 1.374(6) y
C30 C35 . 1.411(6) y
C31 C32 . 1.456(6) y
C31 H31 . 0.95 ?
C32 C33 . 1.410(7) y
C32 H32 . 0.95 ?
C33 C34 . 1.345(6) y
C33 C36 . 1.471(7) y
C34 C35 . 1.452(6) y
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 N30 . 1.310(6) y
C36 N31 . 1.345(6) y
C37 N34 . 1.301(6) y
C37 N32 . 1.321(7) y
C37 N31 . 1.395(7) y
C38 N32 . 1.281(6) y
C38 N30 . 1.395(6) y
C38 N33 . 1.400(6) y
N33 H33a . 0.88 ?
N33 H33b . 0.88 ?
N34 H34a . 0.88 ?
N34 H34b . 0.88 ?
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
N13 H13A O100 0.88 2.17 2.997(11) 155.9 2_565
N13 H13B O70 0.88 2.16 2.997(11) 160.2 2_665
N14 H14A N12 0.88 2.20 3.052(11) 161.6 2_565
N14 H14B O90 0.88 2.30 3.088(11) 148.0 .
N23 H23A O50 0.88 2.07 2.934(11) 167.2 2_676
N23 H23B N30 0.88 2.19 3.035(11) 160.8 1_455
N24 H241 N22 0.88 2.16 3.029(11) 170.8 2_676
N24 H242 O50 0.88 2.15 2.791(11) 129.0 .
N33 H33A N32 0.88 2.07 2.936(11) 170.3 2_886
N34 H34B O40 0.88 2.38 3.198(11) 155.8 1_565
