#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2203347.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_2203347
loop_
_publ_author_name
'Wei Xu'
'Yin-Xiang Lu'
'Peng Guo'
'Hui Zhou'
'Bi-Jian Lan'
_publ_section_title
;
Tetrakis[(4-phenylpiperazin-1-yl)methyl]methane
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o428
_journal_page_last             o430
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C45 H60 N8'
_chemical_formula_moiety       'C45 H60 N8'
_chemical_formula_sum          'C45 H60 N8'
_chemical_formula_weight       713.01
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic      
;
;
_symmetry_cell_setting         triclinic
_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              80.869(4)
_cell_angle_beta               68.461(4)
_cell_angle_gamma              73.281(4)
_cell_formula_units_Z          2
_cell_length_a                 11.712(4)
_cell_length_b                 12.708(4)
_cell_length_c                 15.354(5)
_cell_measurement_reflns_used  976
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    22.285
_cell_measurement_theta_min    2.765
_cell_volume                   2032.2(12)
_computing_cell_refinement     SMART
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_data_reduction      'SAINT (Bruker, 1999)'
_computing_molecular_graphics  'SHELXTL (Sheldrick, 1997)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type 'Bruker SMART CCD area-detector'
_diffrn_measurement_method     '\f and \w'
_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 0.0206
_diffrn_reflns_av_sigmaI/netI  0.0487
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_l_max     18
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_number          8572
_diffrn_reflns_theta_full      25.01
_diffrn_reflns_theta_max       25.01
_diffrn_reflns_theta_min       1.68
_diffrn_standards_decay_%      2.96
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.070
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          Colourless
_exptl_crystal_density_diffrn  1.165
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prismatic
_exptl_crystal_F_000           772
_exptl_crystal_size_max        0.15
_exptl_crystal_size_mid        0.10
_exptl_crystal_size_min        0.05
_refine_diff_density_max       0.147
_refine_diff_density_min       -0.174
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.022
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   478
_refine_ls_number_reflns       7066
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.022
_refine_ls_R_factor_all        0.1197
_refine_ls_R_factor_gt         0.0607
_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/[\s^2^(Fo^2^)+(0.0635P)^2^+0.3853P] where P =  (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1277
_refine_ls_wR_factor_ref       0.1561
_reflns_number_gt              4019
_reflns_number_total           7066
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.45831(19) 0.21059(16) 0.36959(14) 0.0534(6) Uani d . 1 . . N
N2 0.4975(2) 0.26294(17) 0.52993(14) 0.0587(6) Uani d . 1 . . N
N3 0.30044(19) 0.37906(16) 0.15126(14) 0.0519(5) Uani d . 1 . . N
N4 0.1578(2) 0.56333(17) 0.06695(15) 0.0572(6) Uani d . 1 . . N
N5 0.5585(2) 0.14802(17) 0.07772(14) 0.0549(6) Uani d . 1 . . N
N6 0.7879(2) 0.11149(17) -0.07990(14) 0.0565(6) Uani d . 1 . . N
N7 0.25978(19) 0.07168(15) 0.34073(14) 0.0496(5) Uani d . 1 . . N
N8 0.16026(19) -0.11260(17) 0.43885(14) 0.0550(6) Uani d . 1 . . N
C1 0.3895(2) 0.20049(19) 0.23336(17) 0.0498(6) Uani d . 1 . . C
C2 0.4882(2) 0.1579(2) 0.28277(18) 0.0541(7) Uani d . 1 . . C
H2A 0.4976 0.0794 0.2972 0.065 Uiso calc R 1 . . H
H2B 0.5692 0.1683 0.2395 0.065 Uiso calc R 1 . . H
C3 0.5390(3) 0.2823(2) 0.36079(18) 0.0605(7) Uani d . 1 . . C
H3A 0.5355 0.3364 0.3090 0.073 Uiso calc R 1 . . H
H3B 0.6260 0.2393 0.3472 0.073 Uiso calc R 1 . . H
C4 0.4974(3) 0.3403(2) 0.44969(18) 0.0657(8) Uani d . 1 . . C
H4A 0.5540 0.3862 0.4426 0.079 Uiso calc R 1 . . H
H4B 0.4128 0.3877 0.4605 0.079 Uiso calc R 1 . . H
C5 0.4255(3) 0.1849(2) 0.53651(19) 0.0717(8) Uani d . 1 . . C
H5A 0.3364 0.2227 0.5520 0.086 Uiso calc R 1 . . H
H5B 0.4343 0.1294 0.5865 0.086 Uiso calc R 1 . . H
C6 0.4701(3) 0.1302(2) 0.44599(19) 0.0655(8) Uani d . 1 . . C
H6A 0.5580 0.0895 0.4320 0.079 Uiso calc R 1 . . H
H6B 0.4203 0.0785 0.4524 0.079 Uiso calc R 1 . . H
C7 0.4835(3) 0.3062(3) 0.61305(19) 0.0665(8) Uani d . 1 . . C
C8 0.5556(3) 0.3763(2) 0.6114(2) 0.0725(9) Uani d . 1 . . C
H8 0.6081 0.3992 0.5538 0.087 Uiso calc R 1 . . H
C9 0.5523(4) 0.4132(3) 0.6917(2) 0.0870(10) Uani d . 1 . . C
H9 0.6026 0.4598 0.6878 0.104 Uiso calc R 1 . . H
C10 0.4768(4) 0.3825(4) 0.7764(3) 0.1176(14) Uani d . 1 . . C
H10 0.4740 0.4080 0.8309 0.141 Uiso calc R 1 . . H
C11 0.4048(5) 0.3138(5) 0.7806(3) 0.154(2) Uani d . 1 . . C
H11 0.3520 0.2925 0.8387 0.185 Uiso calc R 1 . . H
C12 0.4085(4) 0.2743(4) 0.6992(2) 0.1300(17) Uani d . 1 . . C
H12 0.3597 0.2261 0.7038 0.156 Uiso calc R 1 . . H
C13 0.3808(3) 0.32371(19) 0.20767(18) 0.0555(7) Uani d . 1 . . C
H13A 0.3493 0.3612 0.2654 0.067 Uiso calc R 1 . . H
H13B 0.4658 0.3326 0.1737 0.067 Uiso calc R 1 . . H
C14 0.1780(3) 0.4441(2) 0.20611(19) 0.0676(8) Uani d . 1 . . C
H14A 0.1903 0.5011 0.2344 0.081 Uiso calc R 1 . . H
H14B 0.1352 0.3973 0.2563 0.081 Uiso calc R 1 . . H
C15 0.0959(3) 0.4965(2) 0.1473(2) 0.0713(8) Uani d . 1 . . C
H15A 0.0754 0.4394 0.1251 0.086 Uiso calc R 1 . . H
H15B 0.0172 0.5425 0.1859 0.086 Uiso calc R 1 . . H
C16 0.2845(3) 0.5029(2) 0.01602(19) 0.0649(8) Uani d . 1 . . C
H16A 0.3273 0.5520 -0.0315 0.078 Uiso calc R 1 . . H
H16B 0.2794 0.4449 -0.0156 0.078 Uiso calc R 1 . . H
C17 0.3604(3) 0.4531(2) 0.07868(18) 0.0593(7) Uani d . 1 . . C
H17A 0.4442 0.4131 0.0416 0.071 Uiso calc R 1 . . H
H17B 0.3700 0.5112 0.1074 0.071 Uiso calc R 1 . . H
C18 0.0835(3) 0.6282(2) 0.0147(2) 0.0644(8) Uani d . 1 . . C
C19 -0.0436(4) 0.6746(3) 0.0558(3) 0.0953(11) Uani d . 1 . . C
H19 -0.0824 0.6596 0.1196 0.114 Uiso calc R 1 . . H
C20 -0.1148(4) 0.7425(3) 0.0056(4) 0.1159(14) Uani d . 1 . . C
H20 -0.2006 0.7726 0.0361 0.139 Uiso calc R 1 . . H
C21 -0.0633(5) 0.7663(3) -0.0868(4) 0.1161(15) Uani d . 1 . . C
H21 -0.1126 0.8115 -0.1205 0.139 Uiso calc R 1 . . H
C22 0.0617(5) 0.7229(3) -0.1294(3) 0.1083(13) Uani d . 1 . . C
H22 0.0989 0.7399 -0.1930 0.130 Uiso calc R 1 . . H
C23 0.1359(4) 0.6535(3) -0.0805(2) 0.0887(10) Uani d . 1 . . C
H23 0.2215 0.6237 -0.1118 0.106 Uiso calc R 1 . . H
C24 0.4348(3) 0.1372(2) 0.14461(18) 0.0588(7) Uani d . 1 . . C
H24A 0.4395 0.0598 0.1629 0.071 Uiso calc R 1 . . H
H24B 0.3723 0.1633 0.1135 0.071 Uiso calc R 1 . . H
C25 0.5593(3) 0.1805(2) -0.01717(18) 0.0636(8) Uani d . 1 . . C
H25A 0.4900 0.2447 -0.0166 0.076 Uiso calc R 1 . . H
H25B 0.5469 0.1214 -0.0429 0.076 Uiso calc R 1 . . H
C26 0.6824(3) 0.2065(2) -0.07768(19) 0.0660(8) Uani d . 1 . . C
H26A 0.6812 0.2283 -0.1409 0.079 Uiso calc R 1 . . H
H26B 0.6932 0.2676 -0.0534 0.079 Uiso calc R 1 . . H
C27 0.7854(3) 0.0711(2) 0.01470(18) 0.0635(8) Uani d . 1 . . C
H27A 0.8021 0.1253 0.0433 0.076 Uiso calc R 1 . . H
H27B 0.8518 0.0039 0.0119 0.076 Uiso calc R 1 . . H
C28 0.6600(3) 0.0489(2) 0.07380(19) 0.0640(8) Uani d . 1 . . C
H28A 0.6456 -0.0087 0.0476 0.077 Uiso calc R 1 . . H
H28B 0.6604 0.0237 0.1367 0.077 Uiso calc R 1 . . H
C29 0.9079(3) 0.1151(2) -0.14595(18) 0.0599(7) Uani d . 1 . . C
C30 0.9319(3) 0.2068(3) -0.2029(2) 0.0802(9) Uani d . 1 . . C
H30 0.8690 0.2723 -0.1959 0.096 Uiso calc R 1 . . H
C31 1.0511(4) 0.2011(4) -0.2715(2) 0.1011(12) Uani d . 1 . . C
H31 1.0673 0.2636 -0.3095 0.121 Uiso calc R 1 . . H
C32 1.1442(4) 0.1054(4) -0.2838(3) 0.1005(12) Uani d . 1 . . C
H32 1.2225 0.1019 -0.3308 0.121 Uiso calc R 1 . . H
C33 1.1213(3) 0.0165(3) -0.2270(2) 0.0959(11) Uani d . 1 . . C
H33 1.1847 -0.0487 -0.2341 0.115 Uiso calc R 1 . . H
C34 1.0057(3) 0.0208(3) -0.1591(2) 0.0810(9) Uani d . 1 . . C
H34 0.9923 -0.0418 -0.1204 0.097 Uiso calc R 1 . . H
C35 0.2597(2) 0.18390(19) 0.29882(18) 0.0540(7) Uani d . 1 . . C
H35A 0.2270 0.2338 0.3490 0.065 Uiso calc R 1 . . H
H35B 0.2018 0.2043 0.2637 0.065 Uiso calc R 1 . . H
C36 0.2088(3) 0.0107(2) 0.29757(19) 0.0654(8) Uani d . 1 . . C
H36A 0.2535 0.0115 0.2304 0.078 Uiso calc R 1 . . H
H36B 0.1200 0.0460 0.3082 0.078 Uiso calc R 1 . . H
C37 0.2223(3) -0.1060(2) 0.33742(18) 0.0665(8) Uani d . 1 . . C
H37A 0.1856 -0.1442 0.3087 0.080 Uiso calc R 1 . . H
H37B 0.3116 -0.1428 0.3222 0.080 Uiso calc R 1 . . H
C38 0.1960(3) -0.0428(2) 0.48544(18) 0.0593(7) Uani d . 1 . . C
H38A 0.2829 -0.0743 0.4831 0.071 Uiso calc R 1 . . H
H38B 0.1421 -0.0396 0.5508 0.071 Uiso calc R 1 . . H
C39 0.1839(3) 0.0714(2) 0.43984(17) 0.0569(7) Uani d . 1 . . C
H39A 0.0956 0.1050 0.4469 0.068 Uiso calc R 1 . . H
H39B 0.2106 0.1154 0.4713 0.068 Uiso calc R 1 . . H
C40 0.1481(2) -0.2167(2) 0.48195(19) 0.0603(7) Uani d . 1 . . C
C41 0.1235(3) -0.2909(3) 0.4381(2) 0.0841(10) Uani d . 1 . . C
H41 0.1172 -0.2718 0.3787 0.101 Uiso calc R 1 . . H
C42 0.1083(4) -0.3919(3) 0.4806(3) 0.1064(13) Uani d . 1 . . C
H42 0.0914 -0.4397 0.4496 0.128 Uiso calc R 1 . . H
C43 0.1175(4) -0.4232(3) 0.5672(3) 0.1119(14) Uani d . 1 . . C
H43 0.1089 -0.4923 0.5950 0.134 Uiso calc R 1 . . H
C44 0.1395(4) -0.3512(3) 0.6122(3) 0.0987(12) Uani d . 1 . . C
H44 0.1443 -0.3711 0.6720 0.118 Uiso calc R 1 . . H
C45 0.1550(3) -0.2489(2) 0.5709(2) 0.0757(9) Uani d . 1 . . C
H45 0.1701 -0.2012 0.6031 0.091 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0587(14) 0.0487(12) 0.0544(13) -0.0151(11) -0.0240(11) 0.0070(11)
N2 0.0657(15) 0.0638(14) 0.0482(13) -0.0231(12) -0.0199(11) 0.0062(11)
N3 0.0478(13) 0.0482(12) 0.0551(13) -0.0103(10) -0.0170(11) 0.0052(10)
N4 0.0576(15) 0.0526(13) 0.0565(14) -0.0090(11) -0.0203(12) 0.0038(11)
N5 0.0508(14) 0.0597(13) 0.0517(13) -0.0113(11) -0.0161(11) -0.0046(11)
N6 0.0604(15) 0.0560(13) 0.0484(13) -0.0132(11) -0.0151(11) -0.0012(10)
N7 0.0505(13) 0.0490(12) 0.0485(12) -0.0148(10) -0.0142(10) -0.0023(10)
N8 0.0544(14) 0.0617(14) 0.0499(13) -0.0221(11) -0.0129(11) -0.0040(11)
C1 0.0496(16) 0.0465(14) 0.0539(15) -0.0115(12) -0.0185(12) -0.0029(12)
C2 0.0542(17) 0.0484(14) 0.0611(17) -0.0105(12) -0.0238(13) -0.0015(13)
C3 0.074(2) 0.0594(16) 0.0521(16) -0.0260(15) -0.0228(14) 0.0073(13)
C4 0.082(2) 0.0643(17) 0.0543(17) -0.0240(15) -0.0250(15) 0.0026(15)
C5 0.074(2) 0.084(2) 0.0555(18) -0.0289(17) -0.0218(15) 0.0165(16)
C6 0.073(2) 0.0627(17) 0.0703(19) -0.0309(15) -0.0325(16) 0.0152(15)
C7 0.0602(19) 0.083(2) 0.0477(17) -0.0107(16) -0.0152(14) -0.0017(15)
C8 0.096(2) 0.0585(17) 0.0598(19) -0.0153(17) -0.0243(17) -0.0069(15)
C9 0.112(3) 0.076(2) 0.072(2) -0.007(2) -0.037(2) -0.0212(18)
C10 0.103(3) 0.174(4) 0.069(3) -0.021(3) -0.018(2) -0.039(3)
C11 0.122(4) 0.298(7) 0.056(2) -0.107(4) -0.001(2) -0.020(3)
C12 0.116(3) 0.239(5) 0.057(2) -0.100(4) -0.013(2) -0.009(3)
C13 0.0574(17) 0.0492(15) 0.0620(17) -0.0152(13) -0.0232(14) 0.0012(13)
C14 0.0575(19) 0.0650(17) 0.0609(18) -0.0074(15) -0.0102(15) 0.0112(14)
C15 0.0562(19) 0.0622(17) 0.079(2) -0.0073(15) -0.0160(16) 0.0108(16)
C16 0.068(2) 0.0663(18) 0.0531(16) -0.0158(15) -0.0169(15) 0.0048(14)
C17 0.0551(17) 0.0567(16) 0.0589(17) -0.0147(13) -0.0133(14) 0.0032(14)
C18 0.079(2) 0.0471(16) 0.077(2) -0.0173(15) -0.0397(18) 0.0036(15)
C19 0.082(3) 0.087(2) 0.110(3) -0.010(2) -0.044(2) 0.024(2)
C20 0.094(3) 0.100(3) 0.160(4) -0.020(2) -0.071(3) 0.035(3)
C21 0.144(4) 0.090(3) 0.157(5) -0.039(3) -0.108(4) 0.030(3)
C22 0.161(4) 0.093(3) 0.094(3) -0.035(3) -0.079(3) 0.022(2)
C23 0.115(3) 0.079(2) 0.078(2) -0.020(2) -0.049(2) 0.0079(19)
C24 0.0580(18) 0.0614(16) 0.0604(17) -0.0158(14) -0.0219(14) -0.0072(14)
C25 0.067(2) 0.0637(17) 0.0579(18) -0.0054(15) -0.0246(15) -0.0084(14)
C26 0.077(2) 0.0611(17) 0.0559(17) -0.0122(16) -0.0236(15) 0.0023(14)
C27 0.0597(19) 0.0638(17) 0.0580(17) -0.0085(14) -0.0179(14) 0.0034(14)
C28 0.0633(19) 0.0622(17) 0.0575(17) -0.0104(15) -0.0174(14) 0.0039(14)
C29 0.069(2) 0.0690(18) 0.0500(16) -0.0297(16) -0.0209(15) -0.0033(14)
C30 0.095(3) 0.079(2) 0.071(2) -0.0393(19) -0.0224(19) 0.0018(17)
C31 0.113(3) 0.117(3) 0.078(3) -0.067(3) -0.020(2) 0.021(2)
C32 0.076(3) 0.143(4) 0.082(3) -0.048(3) -0.014(2) 0.001(3)
C33 0.067(2) 0.119(3) 0.081(2) -0.019(2) -0.0084(19) 0.002(2)
C34 0.066(2) 0.085(2) 0.075(2) -0.0182(18) -0.0080(17) 0.0017(17)
C35 0.0523(17) 0.0497(15) 0.0573(16) -0.0082(12) -0.0194(13) -0.0020(13)
C36 0.081(2) 0.0700(18) 0.0534(16) -0.0325(16) -0.0245(15) 0.0017(14)
C37 0.084(2) 0.0659(18) 0.0534(17) -0.0331(16) -0.0165(15) -0.0051(14)
C38 0.0648(19) 0.0653(17) 0.0491(16) -0.0228(14) -0.0159(13) -0.0032(13)
C39 0.0526(17) 0.0607(17) 0.0555(17) -0.0144(13) -0.0133(13) -0.0102(13)
C40 0.0508(17) 0.0656(18) 0.0592(18) -0.0223(14) -0.0078(14) -0.0018(15)
C41 0.101(3) 0.088(2) 0.078(2) -0.053(2) -0.0268(19) 0.0024(18)
C42 0.137(4) 0.094(3) 0.099(3) -0.071(3) -0.025(3) 0.006(2)
C43 0.138(4) 0.088(3) 0.099(3) -0.059(3) -0.012(3) 0.016(2)
C44 0.120(3) 0.092(3) 0.073(2) -0.044(2) -0.015(2) 0.016(2)
C45 0.085(2) 0.075(2) 0.065(2) -0.0313(18) -0.0180(17) 0.0032(17)
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'
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
C1 C2 N1 . . 115.1(2) y
C1 C13 N3 . . 116.5(2) y
C1 C24 N5 . . 114.1(2) y
C1 C35 N7 . . 115.2(2) y
C4 N2 C5 . . 110.8(2) y
C15 N4 C16 . . 111.0(2) y
C26 N6 C27 . . 110.7(2) y
C37 N8 C38 . . 112.2(2) y
C6 N1 C3 . . 106.9(2) ?
C6 N1 C2 . . 111.72(19) ?
C3 N1 C2 . . 113.5(2) ?
C7 N2 C5 . . 118.1(2) ?
C7 N2 C4 . . 116.6(2) ?
C5 N2 C4 . . 110.8(2) ?
C17 N3 C14 . . 106.77(19) ?
C17 N3 C13 . . 111.0(2) ?
C14 N3 C13 . . 113.0(2) ?
C18 N4 C16 . . 117.7(2) ?
C18 N4 C15 . . 117.0(2) ?
C16 N4 C15 . . 111.0(2) ?
C25 N5 C28 . . 107.5(2) ?
C25 N5 C24 . . 113.9(2) ?
C28 N5 C24 . . 113.7(2) ?
C29 N6 C26 . . 118.0(2) ?
C29 N6 C27 . . 115.8(2) ?
C26 N6 C27 . . 110.7(2) ?
C39 N7 C36 . . 105.9(2) ?
C39 N7 C35 . . 111.82(19) ?
C36 N7 C35 . . 113.5(2) ?
C40 N8 C38 . . 117.7(2) ?
C40 N8 C37 . . 117.1(2) ?
C38 N8 C37 . . 112.2(2) ?
C2 C1 C24 . . 108.4(2) ?
C2 C1 C13 . . 107.3(2) ?
C24 C1 C13 . . 110.6(2) ?
C2 C1 C35 . . 110.4(2) ?
C24 C1 C35 . . 110.1(2) ?
C13 C1 C35 . . 109.9(2) ?
N1 C2 C1 . . 115.1(2) ?
N1 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
N1 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
N1 C3 C4 . . 110.9(2) ?
N1 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
N1 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.0 ?
N2 C4 C3 . . 111.7(2) ?
N2 C4 H4A . . 109.3 ?
C3 C4 H4A . . 109.3 ?
N2 C4 H4B . . 109.3 ?
C3 C4 H4B . . 109.3 ?
H4A C4 H4B . . 107.9 ?
N2 C5 C6 . . 111.2(2) ?
N2 C5 H5A . . 109.4 ?
C6 C5 H5A . . 109.4 ?
N2 C5 H5B . . 109.4 ?
C6 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
N1 C6 C5 . . 111.0(2) ?
N1 C6 H6A . . 109.4 ?
C5 C6 H6A . . 109.4 ?
N1 C6 H6B . . 109.4 ?
C5 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C12 C7 C8 . . 116.9(3) ?
C12 C7 N2 . . 122.4(3) ?
C8 C7 N2 . . 120.5(2) ?
C9 C8 C7 . . 122.2(3) ?
C9 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
C10 C9 C8 . . 120.6(4) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 118.7(4) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C10 C11 C12 . . 121.3(4) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
C7 C12 C11 . . 120.3(4) ?
C7 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
N3 C13 C1 . . 116.5(2) ?
N3 C13 H13A . . 108.2 ?
C1 C13 H13A . . 108.2 ?
N3 C13 H13B . . 108.2 ?
C1 C13 H13B . . 108.2 ?
H13A C13 H13B . . 107.3 ?
N3 C14 C15 . . 111.9(2) ?
N3 C14 H14A . . 109.2 ?
C15 C14 H14A . . 109.2 ?
N3 C14 H14B . . 109.2 ?
C15 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
N4 C15 C14 . . 112.2(2) ?
N4 C15 H15A . . 109.2 ?
C14 C15 H15A . . 109.2 ?
N4 C15 H15B . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N4 C16 C17 . . 112.2(2) ?
N4 C16 H16A . . 109.2 ?
C17 C16 H16A . . 109.2 ?
N4 C16 H16B . . 109.2 ?
C17 C16 H16B . . 109.2 ?
H16A C16 H16B . . 107.9 ?
N3 C17 C16 . . 111.5(2) ?
N3 C17 H17A . . 109.3 ?
C16 C17 H17A . . 109.3 ?
N3 C17 H17B . . 109.3 ?
C16 C17 H17B . . 109.3 ?
H17A C17 H17B . . 108.0 ?
C19 C18 C23 . . 116.4(3) ?
C19 C18 N4 . . 121.9(3) ?
C23 C18 N4 . . 121.7(3) ?
C20 C19 C18 . . 121.9(4) ?
C20 C19 H19 . . 119.1 ?
C18 C19 H19 . . 119.1 ?
C21 C20 C19 . . 121.4(4) ?
C21 C20 H20 . . 119.3 ?
C19 C20 H20 . . 119.3 ?
C20 C21 C22 . . 118.4(4) ?
C20 C21 H21 . . 120.8 ?
C22 C21 H21 . . 120.8 ?
C21 C22 C23 . . 121.5(4) ?
C21 C22 H22 . . 119.2 ?
C23 C22 H22 . . 119.2 ?
C18 C23 C22 . . 120.5(4) ?
C18 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
N5 C24 C1 . . 114.1(2) ?
N5 C24 H24A . . 108.7 ?
C1 C24 H24A . . 108.7 ?
N5 C24 H24B . . 108.7 ?
C1 C24 H24B . . 108.7 ?
H24A C24 H24B . . 107.6 ?
N5 C25 C26 . . 110.6(2) ?
N5 C25 H25A . . 109.5 ?
C26 C25 H25A . . 109.5 ?
N5 C25 H25B . . 109.5 ?
C26 C25 H25B . . 109.5 ?
H25A C25 H25B . . 108.1 ?
N6 C26 C25 . . 110.6(2) ?
N6 C26 H26A . . 109.5 ?
C25 C26 H26A . . 109.5 ?
N6 C26 H26B . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
N6 C27 C28 . . 111.3(2) ?
N6 C27 H27A . . 109.4 ?
C28 C27 H27A . . 109.4 ?
N6 C27 H27B . . 109.4 ?
C28 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
N5 C28 C27 . . 110.5(2) ?
N5 C28 H28A . . 109.6 ?
C27 C28 H28A . . 109.6 ?
N5 C28 H28B . . 109.6 ?
C27 C28 H28B . . 109.6 ?
H28A C28 H28B . . 108.1 ?
C30 C29 C34 . . 117.3(3) ?
C30 C29 N6 . . 123.3(3) ?
C34 C29 N6 . . 119.3(3) ?
C29 C30 C31 . . 119.7(3) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
C32 C31 C30 . . 121.1(3) ?
C32 C31 H31 . . 119.5 ?
C30 C31 H31 . . 119.5 ?
C33 C32 C31 . . 119.1(4) ?
C33 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C32 C33 C34 . . 120.6(4) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C33 C34 C29 . . 122.2(3) ?
C33 C34 H34 . . 118.9 ?
C29 C34 H34 . . 118.9 ?
N7 C35 C1 . . 115.2(2) ?
N7 C35 H35A . . 108.5 ?
C1 C35 H35A . . 108.5 ?
N7 C35 H35B . . 108.5 ?
C1 C35 H35B . . 108.5 ?
H35A C35 H35B . . 107.5 ?
N7 C36 C37 . . 110.9(2) ?
N7 C36 H36A . . 109.5 ?
C37 C36 H36A . . 109.5 ?
N7 C36 H36B . . 109.5 ?
C37 C36 H36B . . 109.5 ?
H36A C36 H36B . . 108.0 ?
N8 C37 C36 . . 112.1(2) ?
N8 C37 H37A . . 109.2 ?
C36 C37 H37A . . 109.2 ?
N8 C37 H37B . . 109.2 ?
C36 C37 H37B . . 109.2 ?
H37A C37 H37B . . 107.9 ?
N8 C38 C39 . . 111.2(2) ?
N8 C38 H38A . . 109.4 ?
C39 C38 H38A . . 109.4 ?
N8 C38 H38B . . 109.4 ?
C39 C38 H38B . . 109.4 ?
H38A C38 H38B . . 108.0 ?
N7 C39 C38 . . 112.0(2) ?
N7 C39 H39A . . 109.2 ?
C38 C39 H39A . . 109.2 ?
N7 C39 H39B . . 109.2 ?
C38 C39 H39B . . 109.2 ?
H39A C39 H39B . . 107.9 ?
C45 C40 C41 . . 116.9(3) ?
C45 C40 N8 . . 122.3(3) ?
C41 C40 N8 . . 120.8(3) ?
C42 C41 C40 . . 121.4(3) ?
C42 C41 H41 . . 119.3 ?
C40 C41 H41 . . 119.3 ?
C43 C42 C41 . . 121.1(4) ?
C43 C42 H42 . . 119.4 ?
C41 C42 H42 . . 119.4 ?
C42 C43 C44 . . 118.6(3) ?
C42 C43 H43 . . 120.7 ?
C44 C43 H43 . . 120.7 ?
C43 C44 C45 . . 121.3(4) ?
C43 C44 H44 . . 119.4 ?
C45 C44 H44 . . 119.4 ?
C44 C45 C40 . . 120.7(3) ?
C44 C45 H45 . . 119.6 ?
C40 C45 H45 . . 119.6 ?
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
N1 C6 . 1.448(3) ?
N1 C3 . 1.451(3) ?
N1 C2 . 1.468(3) ?
N2 C7 . 1.406(3) ?
N2 C5 . 1.446(3) ?
N2 C4 . 1.449(3) ?
N3 C17 . 1.447(3) ?
N3 C14 . 1.450(3) ?
N3 C13 . 1.468(3) ?
N4 C18 . 1.404(3) ?
N4 C16 . 1.444(3) ?
N4 C15 . 1.461(3) ?
N5 C25 . 1.447(3) ?
N5 C28 . 1.453(3) ?
N5 C24 . 1.467(3) ?
N6 C29 . 1.408(3) ?
N6 C26 . 1.452(3) ?
N6 C27 . 1.454(3) ?
N7 C39 . 1.454(3) ?
N7 C36 . 1.454(3) ?
N7 C35 . 1.469(3) ?
N8 C40 . 1.403(3) ?
N8 C38 . 1.453(3) ?
N8 C37 . 1.457(3) ?
C1 C2 . 1.535(3) ?
C1 C24 . 1.536(3) ?
C1 C13 . 1.536(3) ?
C1 C35 . 1.537(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.506(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.500(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C12 . 1.367(4) ?
C7 C8 . 1.384(4) ?
C8 C9 . 1.372(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.348(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.357(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.401(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.503(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.492(4) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 C19 . 1.373(4) ?
C18 C23 . 1.386(4) ?
C19 C20 . 1.372(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.345(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.350(6) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.388(5) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.498(4) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.496(4) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.373(4) ?
C29 C34 . 1.381(4) ?
C30 C31 . 1.397(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.364(5) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.341(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.365(4) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 C37 . 1.499(4) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 C39 . 1.499(3) ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 C45 . 1.386(4) ?
C40 C41 . 1.387(4) ?
C41 C42 . 1.373(4) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.360(5) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.360(5) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.384(4) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
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
C34 H34 C21 1_645 0.93 2.63 3.471(6) 151
C39 H39A C40 2_556 0.97 2.69 3.622(4) 162
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C35 N7 C39 . . . . 136.2(2) y
C1 C35 N7 C36 . . . . -104.0(3) y
C1 C24 N5 C28 . . . . 107.7(3) y
C1 C24 N5 C25 . . . . -128.7(2) y
C1 C13 N3 C17 . . . . -137.9(2) y
C1 C13 N3 C14 . . . . 102.1(3) y
C1 C2 N1 C6 . . . . 130.1(2) y
C1 C2 N1 C3 . . . . -109.0(2) y
C1 C2 N1 N2 . . . . -172.5(3) y
C1 C13 N3 N4 . . . . 165.7(3) y
C1 C24 N5 N6 . . . . 169.8(4) y
C1 C35 N7 N8 . . . . -167.1(3) y
C4 C5 C8 C12 . . . . 150.4(2) y
C4 C5 C12 C8 . . . . -22.92(17) y
C15 C16 C19 C23 . . . . -167.0(2) y
C15 C16 C23 C19 . . . . 10.03(16) y
C26 C27 C30 C34 . . . . -142.28(18) y
C26 C27 C34 C30 . . . . 29.15(14) y
C37 C38 C41 C45 . . . . 160.69(19) y
C37 C38 C45 C41 . . . . -14.84(15) y