#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/95/2229567.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_2229567
loop_
_publ_author_name
'Qadri, Tahir'
'Anis, Itrat'
'Shah, M. R.'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[3-(2H-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methane
;
_journal_coeditor_code           ZS2092
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o738
_journal_paper_doi               10.1107/S1600536811006374
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C47 H54 N6 O2'
_chemical_formula_sum            'C47 H54 N6 O2'
_chemical_formula_weight         734.96
_chemical_name_common
;
Bis[3-(2H-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl]methane
;
_chemical_name_systematic
;
2-(3-{[3-(1,2,3-benzotriazol-2-yl)-2-(prop-2-yn-1-yloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl]methyl}-2-(prop-2-yn-1-yloxy)-5-(2,4,4-
trimethylpentan-2-yl)phenyl)-1,2,3-benzotriazole
;
_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                104.808(3)
_cell_angle_beta                 103.706(3)
_cell_angle_gamma                100.642(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4805(4)
_cell_length_b                   13.8247(4)
_cell_length_c                   14.6180(6)
_cell_measurement_reflns_used    6715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3113
_cell_measurement_theta_min      2.4985
_cell_volume                     2103.58(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17578
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Beige
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9290
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                6994
_reflns_number_total             9290
_reflns_threshold_expression     'I>2σ(I) '
_cod_data_source_file            zs2092.cif
_cod_data_source_block           I
_cod_database_code               2229567
_cod_database_fobs_code          2229567
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.62069(10) 0.57849(8) 0.68366(8) 0.0181(2) Uani d . 1 . .
O O2 0.46427(10) 0.92915(9) 0.74295(8) 0.0180(2) Uani d . 1 . .
N N1 0.75682(14) 0.48200(11) 0.55515(11) 0.0253(3) Uani d . 1 . .
N N2 0.79630(13) 0.58497(10) 0.58114(10) 0.0175(3) Uani d . 1 . .
N N3 0.91866(13) 0.62735(11) 0.61580(10) 0.0210(3) Uani d . 1 . .
N N4 0.63903(13) 1.12608(10) 1.02490(10) 0.0191(3) Uani d . 1 . .
N N5 0.62242(12) 1.07152(10) 0.93082(9) 0.0170(3) Uani d . 1 . .
N N6 0.62881(13) 1.12402(11) 0.86637(10) 0.0208(3) Uani d . 1 . .
C C1 0.86471(17) 0.45397(14) 0.57584(13) 0.0243(4) Uani d . 1 . .
C C2 0.8856(2) 0.35465(16) 0.56490(17) 0.0382(5) Uani d . 1 . .
H H2 0.8190 0.2935 0.5382 0.046 Uiso calc R 1 . .
C C3 1.0059(2) 0.35097(17) 0.59449(17) 0.0418(6) Uani d . 1 . .
H H3 1.0231 0.2854 0.5892 0.050 Uiso calc R 1 . .
C C4 1.1068(2) 0.44130(18) 0.63295(14) 0.0368(5) Uani d . 1 . .
H H4 1.1891 0.4345 0.6529 0.044 Uiso calc R 1 . .
C C5 1.08845(18) 0.53777(16) 0.64196(13) 0.0313(4) Uani d . 1 . .
H H5 1.1561 0.5981 0.6666 0.038 Uiso calc R 1 . .
C C6 0.96427(16) 0.54370(14) 0.61302(12) 0.0218(4) Uani d . 1 . .
C C7 0.71225(15) 0.64916(12) 0.57571(11) 0.0164(3) Uani d . 1 . .
C C8 0.62335(15) 0.64286(12) 0.62555(11) 0.0160(3) Uani d . 1 . .
C C9 0.54520(14) 0.70952(12) 0.62302(11) 0.0159(3) Uani d . 1 . .
C C10 0.55881(15) 0.77843(12) 0.56992(11) 0.0169(3) Uani d . 1 . .
H H10 0.5046 0.8226 0.5672 0.020 Uiso calc R 1 . .
C C11 0.64859(15) 0.78633(12) 0.52001(11) 0.0165(3) Uani d . 1 . .
C C12 0.72566(15) 0.71951(12) 0.52388(11) 0.0175(3) Uani d . 1 . .
H H12 0.7876 0.7222 0.4909 0.021 Uiso calc R 1 . .
C C13 0.52191(16) 0.48396(12) 0.63901(12) 0.0214(4) Uani d . 1 . .
H H13A 0.5508 0.4290 0.5995 0.026 Uiso calc R 1 . .
H H13B 0.4500 0.4956 0.5944 0.026 Uiso calc R 1 . .
C C14 0.48590(16) 0.45259(13) 0.71871(13) 0.0227(4) Uani d . 1 . .
C C15 0.45817(19) 0.42907(15) 0.78391(15) 0.0319(4) Uani d D 1 . .
C C16 0.66093(15) 0.86743(13) 0.46638(12) 0.0187(3) Uani d . 1 . .
C C17 0.53433(16) 0.84807(14) 0.38963(12) 0.0229(4) Uani d . 1 . .
H H17A 0.5128 0.7787 0.3416 0.034 Uiso calc R 1 . .
H H17B 0.5391 0.9001 0.3550 0.034 Uiso calc R 1 . .
H H17C 0.4705 0.8531 0.4235 0.034 Uiso calc R 1 . .
C C18 0.75675(17) 0.85806(14) 0.40902(13) 0.0237(4) Uani d . 1 . .
H H18A 0.7281 0.7915 0.3558 0.036 Uiso calc R 1 . .
H H18B 0.8367 0.8619 0.4543 0.036 Uiso calc R 1 . .
H H18C 0.7665 0.9147 0.3803 0.036 Uiso calc R 1 . .
C C19 0.68883(15) 0.97889(12) 0.53917(12) 0.0193(3) Uani d . 1 . .
H H19A 0.6861 1.0258 0.4981 0.023 Uiso calc R 1 . .
H H19B 0.6176 0.9802 0.5661 0.023 Uiso calc R 1 . .
C C20 0.80758(16) 1.03051(13) 0.62902(13) 0.0227(4) Uani d . 1 . .
C C21 0.8235(2) 0.97002(15) 0.70266(14) 0.0368(5) Uani d . 1 . .
H H21A 0.8414 0.9048 0.6723 0.055 Uiso calc R 1 . .
H H21B 0.7469 0.9552 0.7210 0.055 Uiso calc R 1 . .
H H21C 0.8924 1.0112 0.7621 0.055 Uiso calc R 1 . .
C C22 0.79155(19) 1.13578(14) 0.68323(14) 0.0295(4) Uani d . 1 . .
H H22A 0.8666 1.1738 0.7387 0.044 Uiso calc R 1 . .
H H22B 0.7200 1.1248 0.7084 0.044 Uiso calc R 1 . .
H H22C 0.7779 1.1759 0.6371 0.044 Uiso calc R 1 . .
C C23 0.92515(19) 1.05220(19) 0.59749(16) 0.0462(6) Uani d . 1 . .
H H23A 0.9497 0.9877 0.5772 0.069 Uiso calc R 1 . .
H H23B 0.9923 1.1028 0.6533 0.069 Uiso calc R 1 . .
H H23C 0.9088 1.0800 0.5418 0.069 Uiso calc R 1 . .
C C24 0.45816(15) 0.71523(12) 0.68700(11) 0.0173(3) Uani d . 1 . .
H H24A 0.3871 0.7399 0.6573 0.021 Uiso calc R 1 . .
H H24B 0.4254 0.6457 0.6914 0.021 Uiso calc R 1 . .
C C25 0.53039(14) 0.78978(12) 0.78966(11) 0.0163(3) Uani d . 1 . .
C C26 0.59913(15) 0.75508(12) 0.86006(12) 0.0172(3) Uani d . 1 . .
H H26 0.5928 0.6829 0.8451 0.021 Uiso calc R 1 . .
C C27 0.67730(15) 0.82160(12) 0.95195(12) 0.0171(3) Uani d . 1 . .
C C28 0.68230(15) 0.92638(12) 0.97296(12) 0.0171(3) Uani d . 1 . .
H H28 0.7345 0.9739 1.0348 0.020 Uiso calc R 1 . .
C C29 0.61161(15) 0.96223(12) 0.90424(12) 0.0165(3) Uani d . 1 . .
C C30 0.53422(14) 0.89489(12) 0.81258(11) 0.0160(3) Uani d . 1 . .
C C31 0.75537(15) 0.77823(13) 1.02367(12) 0.0191(3) Uani d . 1 . .
C C32 0.66482(18) 0.70338(15) 1.05332(14) 0.0299(4) Uani d . 1 . .
H H32A 0.6130 0.7411 1.0849 0.045 Uiso calc R 1 . .
H H32B 0.7122 0.6746 1.0999 0.045 Uiso calc R 1 . .
H H32C 0.6118 0.6469 0.9940 0.045 Uiso calc R 1 . .
C C33 0.83766(17) 0.86281(14) 1.11939(13) 0.0266(4) Uani d . 1 . .
H H33A 0.7852 0.8932 1.1563 0.040 Uiso calc R 1 . .
H H33B 0.8890 0.9169 1.1030 0.040 Uiso calc R 1 . .
H H33C 0.8914 0.8325 1.1602 0.040 Uiso calc R 1 . .
C C34 0.83234(16) 0.71225(13) 0.97307(13) 0.0229(4) Uani d . 1 . .
H H34A 0.8710 0.6800 1.0214 0.027 Uiso calc R 1 . .
H H34B 0.7716 0.6550 0.9169 0.027 Uiso calc R 1 . .
C C35 0.93593(17) 0.75639(15) 0.93242(13) 0.0274(4) Uani d . 1 . .
C C36 0.89336(18) 0.81043(16) 0.85695(15) 0.0335(5) Uani d . 1 . .
H H36A 0.9604 0.8295 0.8289 0.050 Uiso calc R 1 . .
H H36B 0.8719 0.8731 0.8896 0.050 Uiso calc R 1 . .
H H36C 0.8203 0.7636 0.8038 0.050 Uiso calc R 1 . .
C C37 0.9750(2) 0.66217(19) 0.87945(17) 0.0488(6) Uani d . 1 . .
H H37A 1.0385 0.6850 0.8495 0.073 Uiso calc R 1 . .
H H37B 0.9026 0.6127 0.8276 0.073 Uiso calc R 1 . .
H H37C 1.0088 0.6288 0.9275 0.073 Uiso calc R 1 . .
C C38 1.05044(19) 0.8306(2) 1.01414(16) 0.0518(7) Uani d . 1 . .
H H38A 1.1175 0.8475 0.9854 0.078 Uiso calc R 1 . .
H H38B 1.0775 0.7976 1.0644 0.078 Uiso calc R 1 . .
H H38C 1.0297 0.8943 1.0449 0.078 Uiso calc R 1 . .
C C39 0.36827(15) 0.97167(13) 0.77280(12) 0.0194(3) Uani d . 1 . .
H H39A 0.3669 1.0357 0.7545 0.023 Uiso calc R 1 . .
H H39B 0.3869 0.9901 0.8457 0.023 Uiso calc R 1 . .
C C40 0.24673(17) 0.89734(14) 0.72536(13) 0.0255(4) Uani d . 1 . .
C C41 0.14749(19) 0.83803(16) 0.68885(17) 0.0388(5) Uani d D 1 . .
C C42 0.65798(15) 1.22441(13) 1.02168(12) 0.0190(3) Uani d . 1 . .
C C43 0.68485(16) 1.31885(13) 1.09851(13) 0.0252(4) Uani d . 1 . .
H H43 0.6879 1.3205 1.1644 0.030 Uiso calc R 1 . .
C C44 0.70612(17) 1.40743(14) 1.07339(14) 0.0297(4) Uani d . 1 . .
H H44 0.7256 1.4723 1.1235 0.036 Uiso calc R 1 . .
C C45 0.70014(18) 1.40630(14) 0.97485(15) 0.0314(4) Uani d . 1 . .
H H45 0.7158 1.4702 0.9612 0.038 Uiso calc R 1 . .
C C46 0.67257(18) 1.31596(14) 0.89937(14) 0.0287(4) Uani d . 1 . .
H H46 0.6677 1.3155 0.8335 0.034 Uiso calc R 1 . .
C C47 0.65172(15) 1.22327(13) 0.92390(12) 0.0206(4) Uani d . 1 . .
H H15 0.438(2) 0.4082(16) 0.8366(12) 0.047(6) Uiso d D 1 . .
H H41 0.0684(14) 0.7883(15) 0.6599(17) 0.060(8) Uiso d D 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
_geom_angle_publ_flag
C8 O1 C13 . . 113.93(12) ?
C30 O2 C39 . . 114.29(12) ?
N2 N1 C1 . . 102.29(14) ?
N3 N2 N1 . . 117.53(14) ?
N3 N2 C7 . . 120.33(13) ?
N1 N2 C7 . . 122.11(13) ?
N2 N3 C6 . . 102.41(13) ?
N5 N4 C42 . . 102.34(13) ?
N6 N5 N4 . . 117.52(13) ?
N6 N5 C29 . . 122.02(12) ?
N4 N5 C29 . . 120.13(13) ?
N5 N6 C47 . . 102.38(13) ?
N1 C1 C6 . . 108.80(15) ?
N1 C1 C2 . . 130.06(18) ?
C6 C1 C2 . . 121.14(18) ?
C3 C2 C1 . . 116.6(2) ?
C3 C2 H2 . . 121.7 ?
C1 C2 H2 . . 121.7 ?
C2 C3 C4 . . 122.51(19) ?
C2 C3 H3 . . 118.7 ?
C4 C3 H3 . . 118.7 ?
C5 C4 C3 . . 121.61(19) ?
C5 C4 H4 . . 119.2 ?
C3 C4 H4 . . 119.2 ?
C4 C5 C6 . . 116.91(19) ?
C4 C5 H5 . . 121.5 ?
C6 C5 H5 . . 121.5 ?
N3 C6 C1 . . 108.96(15) ?
N3 C6 C5 . . 129.86(17) ?
C1 C6 C5 . . 121.17(17) ?
C12 C7 C8 . . 121.83(15) ?
C12 C7 N2 . . 118.48(14) ?
C8 C7 N2 . . 119.63(14) ?
O1 C8 C7 . . 119.86(14) ?
O1 C8 C9 . . 120.97(14) ?
C7 C8 C9 . . 118.90(15) ?
C10 C9 C8 . . 118.53(14) ?
C10 C9 C24 . . 120.36(14) ?
C8 C9 C24 . . 120.71(14) ?
C9 C10 C11 . . 123.25(15) ?
C9 C10 H10 . . 118.4 ?
C11 C10 H10 . . 118.4 ?
C12 C11 C10 . . 117.22(15) ?
C12 C11 C16 . . 122.74(14) ?
C10 C11 C16 . . 120.02(14) ?
C7 C12 C11 . . 120.26(15) ?
C7 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
O1 C13 C14 . . 107.94(13) ?
O1 C13 H13A . . 110.1 ?
C14 C13 H13A . . 110.1 ?
O1 C13 H13B . . 110.1 ?
C14 C13 H13B . . 110.1 ?
H13A C13 H13B . . 108.4 ?
C15 C14 C13 . . 178.8(2) ?
C14 C15 H15 . . 177.3(14) ?
C11 C16 C18 . . 112.27(14) ?
C11 C16 C17 . . 107.74(13) ?
C18 C16 C17 . . 107.06(14) ?
C11 C16 C19 . . 111.17(13) ?
C18 C16 C19 . . 111.89(13) ?
C17 C16 C19 . . 106.36(13) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C16 C18 H18A . . 109.5 ?
C16 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C16 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C16 . . 123.93(14) ?
C20 C19 H19A . . 106.3 ?
C16 C19 H19A . . 106.3 ?
C20 C19 H19B . . 106.3 ?
C16 C19 H19B . . 106.3 ?
H19A C19 H19B . . 106.4 ?
C21 C20 C23 . . 110.31(18) ?
C21 C20 C22 . . 107.26(15) ?
C23 C20 C22 . . 107.14(16) ?
C21 C20 C19 . . 113.27(15) ?
C23 C20 C19 . . 112.49(15) ?
C22 C20 C19 . . 105.95(15) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C25 C24 C9 . . 108.40(13) ?
C25 C24 H24A . . 110.0 ?
C9 C24 H24A . . 110.0 ?
C25 C24 H24B . . 110.0 ?
C9 C24 H24B . . 110.0 ?
H24A C24 H24B . . 108.4 ?
C26 C25 C30 . . 119.10(14) ?
C26 C25 C24 . . 120.18(14) ?
C30 C25 C24 . . 120.62(15) ?
C25 C26 C27 . . 122.80(15) ?
C25 C26 H26 . . 118.6 ?
C27 C26 H26 . . 118.6 ?
C28 C27 C26 . . 117.44(15) ?
C28 C27 C31 . . 122.76(14) ?
C26 C27 C31 . . 119.78(14) ?
C29 C28 C27 . . 120.53(15) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 121.39(15) ?
C28 C29 N5 . . 117.37(14) ?
C30 C29 N5 . . 121.24(15) ?
O2 C30 C29 . . 122.25(14) ?
O2 C30 C25 . . 119.07(14) ?
C29 C30 C25 . . 118.66(15) ?
C27 C31 C33 . . 112.41(14) ?
C27 C31 C32 . . 107.48(14) ?
C33 C31 C32 . . 107.02(14) ?
C27 C31 C34 . . 111.73(13) ?
C33 C31 C34 . . 111.62(14) ?
C32 C31 C34 . . 106.16(14) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C31 . . 123.94(15) ?
C35 C34 H34A . . 106.3 ?
C31 C34 H34A . . 106.3 ?
C35 C34 H34B . . 106.3 ?
C31 C34 H34B . . 106.3 ?
H34A C34 H34B . . 106.4 ?
C36 C35 C38 . . 108.52(18) ?
C36 C35 C37 . . 107.67(16) ?
C38 C35 C37 . . 107.99(18) ?
C36 C35 C34 . . 113.78(15) ?
C38 C35 C34 . . 113.00(15) ?
C37 C35 C34 . . 105.57(17) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O2 C39 C40 . . 110.99(13) ?
O2 C39 H39A . . 109.4 ?
C40 C39 H39A . . 109.4 ?
O2 C39 H39B . . 109.4 ?
C40 C39 H39B . . 109.4 ?
H39A C39 H39B . . 108.0 ?
C41 C40 C39 . . 178.5(2) ?
C40 C41 H41 . . 178.0(16) ?
N4 C42 C47 . . 108.93(14) ?
N4 C42 C43 . . 130.09(16) ?
C47 C42 C43 . . 120.94(16) ?
C44 C43 C42 . . 116.72(17) ?
C44 C43 H43 . . 121.6 ?
C42 C43 H43 . . 121.6 ?
C43 C44 C45 . . 122.34(16) ?
C43 C44 H44 . . 118.8 ?
C45 C44 H44 . . 118.8 ?
C46 C45 C44 . . 121.85(18) ?
C46 C45 H45 . . 119.1 ?
C44 C45 H45 . . 119.1 ?
C45 C46 C47 . . 116.80(18) ?
C45 C46 H46 . . 121.6 ?
C47 C46 H46 . . 121.6 ?
N6 C47 C42 . . 108.82(15) ?
N6 C47 C46 . . 129.79(16) ?
C42 C47 C46 . . 121.34(15) ?
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
O1 C8 . 1.3795(19) ?
O1 C13 . 1.4442(19) ?
O2 C30 . 1.3801(19) ?
O2 C39 . 1.4446(19) ?
N1 N2 . 1.3342(19) ?
N1 C1 . 1.355(2) ?
N2 N3 . 1.3343(19) ?
N2 C7 . 1.429(2) ?
N3 C6 . 1.350(2) ?
N4 N5 . 1.3375(18) ?
N4 C42 . 1.351(2) ?
N5 N6 . 1.3350(19) ?
N5 C29 . 1.434(2) ?
N6 C47 . 1.353(2) ?
C1 C6 . 1.406(3) ?
C1 C2 . 1.413(3) ?
C2 C3 . 1.361(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.420(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.367(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.412(2) ?
C5 H5 . 0.9500 ?
C7 C12 . 1.386(2) ?
C7 C8 . 1.390(2) ?
C8 C9 . 1.401(2) ?
C9 C10 . 1.384(2) ?
C9 C24 . 1.521(2) ?
C10 C11 . 1.401(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.394(2) ?
C11 C16 . 1.528(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.462(2) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.175(3) ?
C15 H15 . 0.951(19) ?
C16 C18 . 1.538(2) ?
C16 C17 . 1.540(2) ?
C16 C19 . 1.558(2) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C20 . 1.551(2) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.521(3) ?
C20 C23 . 1.530(3) ?
C20 C22 . 1.536(2) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.519(2) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.385(2) ?
C25 C30 . 1.395(2) ?
C26 C27 . 1.396(2) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.389(2) ?
C27 C31 . 1.529(2) ?
C28 C29 . 1.389(2) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.394(2) ?
C31 C33 . 1.532(2) ?
C31 C32 . 1.544(2) ?
C31 C34 . 1.556(2) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 C35 . 1.547(3) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 C36 . 1.521(3) ?
C35 C38 . 1.530(3) ?
C35 C37 . 1.537(3) ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 C40 . 1.460(2) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C40 C41 . 1.183(3) ?
C41 H41 . 0.956(10) ?
C42 C47 . 1.410(2) ?
C42 C43 . 1.414(2) ?
C43 C44 . 1.362(3) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.422(3) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.364(3) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.411(2) ?
C46 H46 . 0.9500 ?
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
_geom_hbond_publ_flag
C41 H41 N3 1_455 0.960(10) 2.380(10) 3.283(3) 158(2) yes
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 N1 N2 N3 . . . . 0.61(18) ?
C1 N1 N2 C7 . . . . -177.38(14) ?
N1 N2 N3 C6 . . . . -0.50(18) ?
C7 N2 N3 C6 . . . . 177.52(14) ?
C42 N4 N5 N6 . . . . 0.14(18) ?
C42 N4 N5 C29 . . . . 173.68(14) ?
N4 N5 N6 C47 . . . . -0.13(18) ?
C29 N5 N6 C47 . . . . -173.53(14) ?
N2 N1 C1 C6 . . . . -0.44(18) ?
N2 N1 C1 C2 . . . . 179.75(19) ?
N1 C1 C2 C3 . . . . -178.54(19) ?
C6 C1 C2 C3 . . . . 1.7(3) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C2 C3 C4 C5 . . . . -0.4(3) ?
C3 C4 C5 C6 . . . . 1.2(3) ?
N2 N3 C6 C1 . . . . 0.17(17) ?
N2 N3 C6 C5 . . . . -178.86(17) ?
N1 C1 C6 N3 . . . . 0.2(2) ?
C2 C1 C6 N3 . . . . -179.99(16) ?
N1 C1 C6 C5 . . . . 179.31(15) ?
C2 C1 C6 C5 . . . . -0.9(3) ?
C4 C5 C6 N3 . . . . 178.34(17) ?
C4 C5 C6 C1 . . . . -0.6(3) ?
N3 N2 C7 C12 . . . . 55.3(2) ?
N1 N2 C7 C12 . . . . -126.81(16) ?
N3 N2 C7 C8 . . . . -122.00(16) ?
N1 N2 C7 C8 . . . . 55.9(2) ?
C13 O1 C8 C7 . . . . -104.28(16) ?
C13 O1 C8 C9 . . . . 81.71(17) ?
C12 C7 C8 O1 . . . . -174.05(13) ?
N2 C7 C8 O1 . . . . 3.1(2) ?
C12 C7 C8 C9 . . . . 0.1(2) ?
N2 C7 C8 C9 . . . . 177.24(13) ?
O1 C8 C9 C10 . . . . 174.77(13) ?
C7 C8 C9 C10 . . . . 0.7(2) ?
O1 C8 C9 C24 . . . . 2.0(2) ?
C7 C8 C9 C24 . . . . -172.06(14) ?
C8 C9 C10 C11 . . . . -1.3(2) ?
C24 C9 C10 C11 . . . . 171.51(14) ?
C9 C10 C11 C12 . . . . 1.0(2) ?
C9 C10 C11 C16 . . . . -177.59(14) ?
C8 C7 C12 C11 . . . . -0.4(2) ?
N2 C7 C12 C11 . . . . -177.54(14) ?
C10 C11 C12 C7 . . . . -0.2(2) ?
C16 C11 C12 C7 . . . . 178.39(14) ?
C8 O1 C13 C14 . . . . -149.87(14) ?
C12 C11 C16 C18 . . . . 6.2(2) ?
C10 C11 C16 C18 . . . . -175.24(14) ?
C12 C11 C16 C17 . . . . 123.87(16) ?
C10 C11 C16 C17 . . . . -57.60(18) ?
C12 C11 C16 C19 . . . . -119.96(16) ?
C10 C11 C16 C19 . . . . 58.56(19) ?
C11 C16 C19 C20 . . . . 62.8(2) ?
C18 C16 C19 C20 . . . . -63.7(2) ?
C17 C16 C19 C20 . . . . 179.77(15) ?
C16 C19 C20 C21 . . . . -58.9(2) ?
C16 C19 C20 C23 . . . . 67.1(2) ?
C16 C19 C20 C22 . . . . -176.18(15) ?
C10 C9 C24 C25 . . . . -88.59(17) ?
C8 C9 C24 C25 . . . . 84.04(17) ?
C9 C24 C25 C26 . . . . -85.49(18) ?
C9 C24 C25 C30 . . . . 90.85(17) ?
C30 C25 C26 C27 . . . . -3.1(2) ?
C24 C25 C26 C27 . . . . 173.28(14) ?
C25 C26 C27 C28 . . . . 1.7(2) ?
C25 C26 C27 C31 . . . . -176.83(14) ?
C26 C27 C28 C29 . . . . 0.0(2) ?
C31 C27 C28 C29 . . . . 178.46(14) ?
C27 C28 C29 C30 . . . . -0.2(2) ?
C27 C28 C29 N5 . . . . -179.48(14) ?
N6 N5 C29 C28 . . . . 138.04(15) ?
N4 N5 C29 C28 . . . . -35.2(2) ?
N6 N5 C29 C30 . . . . -41.3(2) ?
N4 N5 C29 C30 . . . . 145.51(15) ?
C39 O2 C30 C29 . . . . -65.62(19) ?
C39 O2 C30 C25 . . . . 116.27(15) ?
C28 C29 C30 O2 . . . . -179.32(14) ?
N5 C29 C30 O2 . . . . 0.0(2) ?
C28 C29 C30 C25 . . . . -1.2(2) ?
N5 C29 C30 C25 . . . . 178.07(14) ?
C26 C25 C30 O2 . . . . -179.05(13) ?
C24 C25 C30 O2 . . . . 4.6(2) ?
C26 C25 C30 C29 . . . . 2.8(2) ?
C24 C25 C30 C29 . . . . -173.61(14) ?
C28 C27 C31 C33 . . . . 0.1(2) ?
C26 C27 C31 C33 . . . . 178.55(15) ?
C28 C27 C31 C32 . . . . 117.60(17) ?
C26 C27 C31 C32 . . . . -63.94(19) ?
C28 C27 C31 C34 . . . . -126.31(16) ?
C26 C27 C31 C34 . . . . 52.1(2) ?
C27 C31 C34 C35 . . . . 63.8(2) ?
C33 C31 C34 C35 . . . . -63.1(2) ?
C32 C31 C34 C35 . . . . -179.34(16) ?
C31 C34 C35 C36 . . . . -56.0(2) ?
C31 C34 C35 C38 . . . . 68.3(2) ?
C31 C34 C35 C37 . . . . -173.84(17) ?
C30 O2 C39 C40 . . . . -102.14(16) ?
N5 N4 C42 C47 . . . . -0.09(17) ?
N5 N4 C42 C43 . . . . -177.86(17) ?
N4 C42 C43 C44 . . . . 176.48(17) ?
C47 C42 C43 C44 . . . . -1.1(2) ?
C42 C43 C44 C45 . . . . 0.9(3) ?
C43 C44 C45 C46 . . . . 0.0(3) ?
C44 C45 C46 C47 . . . . -0.8(3) ?
N5 N6 C47 C42 . . . . 0.06(17) ?
N5 N6 C47 C46 . . . . 177.52(18) ?
N4 C42 C47 N6 . . . . 0.02(19) ?
C43 C42 C47 N6 . . . . 178.03(15) ?
N4 C42 C47 C46 . . . . -177.70(16) ?
C43 C42 C47 C46 . . . . 0.3(3) ?
C45 C46 C47 N6 . . . . -176.57(18) ?
C45 C46 C47 C42 . . . . 0.6(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656564
