#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010245.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_7010245
loop_
_publ_author_name
'Baker, Murray V.'
'Brown, David H.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 An investigation of 1,4,7-tri(4-alkynyl)-1,4,7-triazacyclononanes:
 ligand synthesis and metal co-ordination chemistry †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4607
_journal_paper_doi               10.1039/b007324p
_journal_year                    2000
_chemical_formula_sum            'C48 H60 B N3'
_chemical_formula_weight         689.84
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.296(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.7630(10)
_cell_length_b                   26.994(3)
_cell_length_c                   12.9070(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4098.3(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .087
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40295
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .064
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .12
_refine_diff_density_max         .314
_refine_diff_density_min         -.283
_refine_ls_goodness_of_fit_all   1.213
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     712
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .081
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .086
_refine_ls_wR_factor_ref         .058
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         11.617
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                7171
_reflns_number_total             10355
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b007324p.txt
_cod_data_source_block           dbspot
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C48 H60 B1 N3'
_cod_database_code               7010245
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 .60730(12) .32215(5) .68212(11) .0254(7) Uani ? ? 1.00000 ? ?
C11 .52032(16) .32323(7) .76735(14) .0282(9) Uani ? ? 1.00000 ? ?
C12 .50709(16) .37379(7) .81726(13) .0278(9) Uani ? ? 1.00000 ? ?
C13 .46003(18) .41328(7) .74311(15) .0345(10) Uani ? ? 1.00000 ? ?
C14 .44520(17) .46102(7) .79628(16) .0379(10) Uani ? ? 1.00000 ? ?
C15 .43498(19) .49796(8) .84475(18) .0454(12) Uani ? ? 1.00000 ? ?
C16 .4218(3) .54322(10) .9073(3) .0652(18) Uani ? ? 1.00000 ? ?
C2 .59032(19) .27801(7) .61242(15) .0349(10) Uani ? ? 1.00000 ? ?
C3 .5140(2) .29348(8) .52282(16) .0403(11) Uani ? ? 1.00000 ? ?
N4 .54874(14) .34207(6) .48218(11) .0339(8) Uani ? ? 1.00000 ? ?
C41 .4598(2) .36225(10) .41354(19) .0481(13) Uani ? ? 1.00000 ? ?
C42 .4807(2) .41493(12) .3783(3) .075(2) Uani ? ? 1.00000 ? ?
C43 .4737(3) .45186(15) .4508(3) .051(2) Uani ? ? .657(5) ? ?
C44 .3644(4) .45636(14) .5037(3) .050(2) Uani ? ? .657(5) ? ?
C45 .2645(3) .45924(9) .5405(2) .0599(16) Uani ? ? 1.00000 ? ?
C46 .1664(3) .46688(13) .6048(3) .071(2) Uani ? ? 1.00000 ? ?
C5 .66180(18) .34062(8) .43258(14) .0359(10) Uani ? ? 1.00000 ? ?
C6 .74048(17) .38239(7) .46744(14) .0328(9) Uani ? ? 1.00000 ? ?
N7 .74936(13) .38768(5) .58112(11) .0281(7) Uani ? ? 1.00000 ? ?
C71 .80655(19) .43422(8) .60893(16) .0377(11) Uani ? ? 1.00000 ? ?
C72 .7996(2) .44666(8) .72343(18) .0417(12) Uani ? ? 1.00000 ? ?
C73 .8531(3) .49736(12) .7467(3) .070(2) Uani ? ? 1.00000 ? ?
C74 .8510(3) .50809(11) .8586(3) .0699(18) Uani ? ? 1.00000 ? ?
C75 .8485(3) .51393(11) .9492(3) .0721(19) Uani ? ? 1.00000 ? ?
C76 .8484(3) .51994(17) 1.0627(3) .087(2) Uani ? ? 1.00000 ? ?
C8 .80267(16) .34463(7) .63216(14) .0297(9) Uani ? ? 1.00000 ? ?
C9 .72714(15) .32627(7) .72036(14) .0295(9) Uani ? ? 1.00000 ? ?
B .10089(16) .25403(7) .57726(14) .0221(8) Uani ? ? 1.00000 ? ?
C111 -.01430(14) .22057(6) .55362(12) .0229(8) Uani ? ? 1.00000 ? ?
C112 -.09935(14) .23374(6) .48174(13) .0242(8) Uani ? ? 1.00000 ? ?
C113 -.19722(15) .20534(7) .46605(13) .0278(8) Uani ? ? 1.00000 ? ?
C114 -.21431(15) .16218(7) .52301(13) .0293(9) Uani ? ? 1.00000 ? ?
C115 -.13192(15) .14772(7) .59420(13) .0281(9) Uani ? ? 1.00000 ? ?
C116 -.03466(15) .17634(6) .60835(13) .0253(8) Uani ? ? 1.00000 ? ?
C121 .20797(14) .21573(6) .59868(12) .0231(8) Uani ? ? 1.00000 ? ?
C122 .22487(15) .17370(6) .53588(13) .0266(8) Uani ? ? 1.00000 ? ?
C123 .31272(16) .14001(7) .55227(15) .0312(9) Uani ? ? 1.00000 ? ?
C124 .38823(16) .14693(7) .63419(15) .0340(10) Uani ? ? 1.00000 ? ?
C125 .37436(16) .18762(7) .69828(15) .0331(9) Uani ? ? 1.00000 ? ?
C126 .28616(15) .22115(7) .68044(13) .0272(8) Uani ? ? 1.00000 ? ?
C131 .12557(13) .29042(6) .47706(12) .0228(7) Uani ? ? 1.00000 ? ?
C132 .20091(14) .27860(6) .39715(13) .0253(8) Uani ? ? 1.00000 ? ?
C133 .21489(15) .30840(7) .30961(13) .0276(8) Uani ? ? 1.00000 ? ?
C134 .15519(15) .35227(7) .29962(13) .0271(8) Uani ? ? 1.00000 ? ?
C135 .08110(15) .36599(7) .37802(14) .0289(9) Uani ? ? 1.00000 ? ?
C136 .06691(15) .33544(6) .46380(13) .0261(8) Uani ? ? 1.00000 ? ?
C141 .08077(14) .28874(6) .68035(12) .0226(7) Uani ? ? 1.00000 ? ?
C142 .14497(15) .33203(6) .69721(13) .0270(8) Uani ? ? 1.00000 ? ?
C143 .12815(16) .36311(7) .78177(14) .0305(9) Uani ? ? 1.00000 ? ?
C144 .04479(15) .35216(7) .85418(13) .0284(9) Uani ? ? 1.00000 ? ?
C145 -.01780(15) .30921(7) .84245(13) .0267(8) Uani ? ? 1.00000 ? ?
C146 .00042(14) .27806(6) .75746(12) .0246(8) Uani ? ? 1.00000 ? ?
C43' .3835(5) .4471(2) .3700(4) .037(3) Uani ? ? .343(5) ? ?
C44' .3067(5) .4536(2) .4602(5) .033(3) Uani ? ? .343(5) ? ?
H1 .5961(17) .3498(8) .6400(16) .031(5) Uiso ? ? 1.00000 ? ?
H11a .5429(17) .2968(8) .8181(16) .036(5) Uiso ? ? 1.00000 ? ?
H11b .4480(18) .3130(8) .7359(16) .033(5) Uiso ? ? 1.00000 ? ?
H12a .5813(17) .3850(7) .8467(15) .030(5) Uiso ? ? 1.00000 ? ?
H12b .4550(18) .3696(8) .8761(17) .037(6) Uiso ? ? 1.00000 ? ?
H13a .387(2) .4010(9) .7136(19) .053(7) Uiso ? ? 1.00000 ? ?
H13b .5116(18) .4177(8) .6839(17) .038(6) Uiso ? ? 1.00000 ? ?
H16a .384(3) .5683(14) .871(3) .097(12) Uiso ? ? 1.00000 ? ?
H16b .495(3) .5559(14) .926(3) .109(13) Uiso ? ? 1.00000 ? ?
H16c .379(3) .5356(11) .971(3) .081(10) Uiso ? ? 1.00000 ? ?
H2a .5548(18) .2510(8) .6530(16) .036(6) Uiso ? ? 1.00000 ? ?
H2b .6668(18) .2667(8) .5889(16) .034(5) Uiso ? ? 1.00000 ? ?
H3a .434(2) .2960(8) .5440(17) .043(6) Uiso ? ? 1.00000 ? ?
H3b .518(2) .2670(9) .4692(18) .047(6) Uiso ? ? 1.00000 ? ?
H41a .387(2) .3609(9) .4517(19) .051(7) Uiso ? ? 1.00000 ? ?
H41b .451(2) .3386(10) .353(2) .062(8) Uiso ? ? 1.00000 ? ?
H42a .42772 .42331 .32581 .09200 Uiso ? ? .657(5) ? ?
H42b .55622 .41680 .34979 .09200 Uiso ? ? .657(5) ? ?
H43a .49052 .48303 .41806 .05400 Uiso ? ? .657(5) ? ?
H43b .53280 .44614 .50198 .05400 Uiso ? ? .657(5) ? ?
H46a .122(3) .4374(15) .615(3) .113(13) Uiso ? ? 1.00000 ? ?
H46b .188(4) .4770(17) .682(4) .154(19) Uiso ? ? 1.00000 ? ?
H46c .122(3) .4931(14) .583(3) .101(12) Uiso ? ? 1.00000 ? ?
H5a .6566(19) .3422(8) .3545(18) .045(6) Uiso ? ? 1.00000 ? ?
H5b .6981(18) .3075(8) .4487(16) .038(6) Uiso ? ? 1.00000 ? ?
H6a .7121(16) .4150(7) .4407(15) .029(5) Uiso ? ? 1.00000 ? ?
H6b .8169(18) .3775(7) .4360(15) .031(5) Uiso ? ? 1.00000 ? ?
H71a .7708(18) .4610(8) .5679(16) .035(5) Uiso ? ? 1.00000 ? ?
H71b .890(2) .4338(9) .5868(18) .050(7) Uiso ? ? 1.00000 ? ?
H72a .839(2) .4203(9) .7658(19) .051(7) Uiso ? ? 1.00000 ? ?
H72b .719(2) .4474(8) .7431(17) .042(6) Uiso ? ? 1.00000 ? ?
H73a .817(3) .5231(15) .706(3) .121(15) Uiso ? ? 1.00000 ? ?
H73b .934(3) .4985(11) .725(2) .080(10) Uiso ? ? 1.00000 ? ?
H76a .843(4) .4867(17) 1.102(3) .135(17) Uiso ? ? 1.00000 ? ?
H76b .782(3) .5382(15) 1.081(3) .113(14) Uiso ? ? 1.00000 ? ?
H76c .918(3) .5371(13) 1.084(3) .092(10) Uiso ? ? 1.00000 ? ?
H8a .8789(17) .3537(7) .6627(15) .030(5) Uiso ? ? 1.00000 ? ?
H8b .8127(16) .3184(7) .5809(15) .024(5) Uiso ? ? 1.00000 ? ?
H9a .7498(18) .2938(8) .7441(16) .035(5) Uiso ? ? 1.00000 ? ?
H9b .7271(17) .3507(7) .7797(16) .030(5) Uiso ? ? 1.00000 ? ?
H112 -.0896(15) .2637(7) .4397(14) .024(5) Uiso ? ? 1.00000 ? ?
H113 -.2535(18) .2158(8) .4165(16) .036(6) Uiso ? ? 1.00000 ? ?
H114 -.2841(18) .1425(8) .5118(16) .032(5) Uiso ? ? 1.00000 ? ?
H115 -.1440(17) .1171(8) .6342(15) .031(5) Uiso ? ? 1.00000 ? ?
H116 .0226(17) .1654(7) .6588(16) .032(5) Uiso ? ? 1.00000 ? ?
H122 .1698(17) .1669(7) .4788(15) .028(5) Uiso ? ? 1.00000 ? ?
H123 .3209(17) .1114(8) .5053(16) .036(6) Uiso ? ? 1.00000 ? ?
H124 .4497(18) .1233(8) .6457(16) .037(6) Uiso ? ? 1.00000 ? ?
H125 .427(2) .1935(9) .7576(18) .050(7) Uiso ? ? 1.00000 ? ?
H126 .2764(16) .2503(7) .7281(15) .026(5) Uiso ? ? 1.00000 ? ?
H132 .2466(17) .2477(8) .4039(15) .029(5) Uiso ? ? 1.00000 ? ?
H133 .2691(19) .2978(8) .2564(18) .043(6) Uiso ? ? 1.00000 ? ?
H134 .1652(17) .3725(7) .2387(16) .030(5) Uiso ? ? 1.00000 ? ?
H135 .0381(17) .3975(8) .3729(15) .031(5) Uiso ? ? 1.00000 ? ?
H136 .0151(17) .3467(8) .5177(16) .033(5) Uiso ? ? 1.00000 ? ?
H142 .2023(16) .3418(7) .6457(15) .027(5) Uiso ? ? 1.00000 ? ?
H143 .1768(18) .3927(8) .7894(16) .039(6) Uiso ? ? 1.00000 ? ?
H144 .0314(18) .3746(8) .9139(17) .038(6) Uiso ? ? 1.00000 ? ?
H145 -.0781(18) .3005(8) .8928(17) .037(6) Uiso ? ? 1.00000 ? ?
H146 -.0466(16) .2479(7) .7498(14) .025(5) Uiso ? ? 1.00000 ? ?
H42'a .51786 .41413 .31322 .09200 Uiso ? ? .343(5) ? ?
H42'b .53158 .43009 .42808 .09200 Uiso ? ? .343(5) ? ?
H43'a .33799 .43446 .31430 .06100 Uiso ? ? .343(5) ? ?
H43'b .41097 .47928 .34981 .06100 Uiso ? ? .343(5) ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 192 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 240 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
B ? 0 4 0 .001 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 12 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 N1 C2 . . . 111.30(14) ?
C11 N1 C9 . . . 113.59(13) ?
C11 N1 H1 . . . 108.4(12) ?
C2 N1 C9 . . . 112.21(14) ?
C2 N1 H1 . . . 105.5(13) ?
C9 N1 H1 . . . 105.2(12) ?
N1 C11 C12 . . . 113.51(14) ?
N1 C11 H11a . . . 106.6(12) ?
N1 C11 H11b . . . 106.5(12) ?
C12 C11 H11a . . . 113.0(12) ?
C12 C11 H11b . . . 109.7(12) ?
H11a C11 H11b . . . 107.2(17) ?
C11 C12 C13 . . . 113.43(15) ?
C11 C12 H12a . . . 110.0(11) ?
C11 C12 H12b . . . 106.9(12) ?
C13 C12 H12a . . . 109.9(11) ?
C13 C12 H12b . . . 109.6(12) ?
H12a C12 H12b . . . 106.7(17) ?
C12 C13 C14 . . . 111.16(16) ?
C12 C13 H13a . . . 108.3(14) ?
C12 C13 H13b . . . 110.3(12) ?
C14 C13 H13a . . . 111.6(14) ?
C14 C13 H13b . . . 109.3(12) ?
H13a C13 H13b . . . 106.0(19) ?
C13 C14 C15 . . . 175.8(2) ?
C14 C15 C16 . . . 178.6(3) ?
C15 C16 H16a . . . 112(2) ?
C15 C16 H16b . . . 110(2) ?
C15 C16 H16c . . . 109.7(18) ?
H16a C16 H16b . . . 107(3) ?
H16a C16 H16c . . . 108(3) ?
H16b C16 H16c . . . 110(3) ?
N1 C2 C3 . . . 108.27(15) ?
N1 C2 H2a . . . 108.7(12) ?
N1 C2 H2b . . . 107.8(12) ?
C3 C2 H2a . . . 110.8(12) ?
C3 C2 H2b . . . 112.5(12) ?
H2a C2 H2b . . . 108.6(17) ?
C2 C3 N4 . . . 110.65(17) ?
C2 C3 H3a . . . 111.7(13) ?
C2 C3 H3b . . . 107.4(13) ?
N4 C3 H3a . . . 107.7(13) ?
N4 C3 H3b . . . 112.2(14) ?
H3a C3 H3b . . . 107.2(19) ?
C3 N4 C41 . . . 110.31(17) ?
C3 N4 C5 . . . 112.49(16) ?
C41 N4 C5 . . . 112.76(15) ?
N4 C41 C42 . . . 114.4(2) ?
N4 C41 H41a . . . 107.4(14) ?
N4 C41 H41b . . . 107.4(15) ?
C42 C41 H41a . . . 109.1(14) ?
C42 C41 H41b . . . 112.0(15) ?
H41a C41 H41b . . . 106(2) ?
C41 C42 C43 . . . 117.9(3) ?
C41 C42 C43' . . . 117.4(3) ?
C41 C42 H42a . . . 109.4(3) ?
C41 C42 H42b . . . 108.4(3) ?
C41 C42 H42'a . . . 108.7(3) ?
C41 C42 H42'b . . . 107.4(3) ?
C43 C42 C43' . . . 64.0(3) ?
C43 C42 H42a . . . 105.9(3) ?
C43 C42 H42b . . . 106.3(3) ?
C43 C42 H42'a . . . 130.6(3) ?
C43 C42 H42'b . . . 43.7(2) ?
C43' C42 H42a . . . 44.1(3) ?
C43' C42 H42b . . . 132.2(4) ?
C43' C42 H42'a . . . 108.4(4) ?
C43' C42 H42'b . . . 106.4(4) ?
H42a C42 H42b . . . 108.6(3) ?
H42a C42 H42'a . . . 71.1(2) ?
H42a C42 H42'b . . . 141.1(4) ?
H42b C42 H42'a . . . 40.04(12) ?
H42b C42 H42'b . . . 70.3(2) ?
H42'a C42 H42'b . . . 108.2(3) ?
C42 C43 C43' . . . 60.3(3) ?
C42 C43 C44 . . . 115.8(3) ?
C42 C43 C44' . . . 97.0(3) ?
C42 C43 H42'b . . . 44.8(2) ?
C42 C43 H43a . . . 108.8(3) ?
C42 C43 H43b . . . 107.7(3) ?
C43' C43 C44 . . . 73.1(3) ?
C43' C43 C44' . . . 48.5(3) ?
C43' C43 H42'b . . . 103.9(4) ?
C43' C43 H43a . . . 85.1(3) ?
C43' C43 H43b . . . 165.9(4) ?
C44 C43 C44' . . . 24.6(3) ?
C44 C43 H42'b . . . 146.1(4) ?
C44 C43 H43a . . . 108.4(3) ?
C44 C43 H43b . . . 108.9(3) ?
C44' C43 H42'b . . . 138.8(4) ?
C44' C43 H43a . . . 102.3(3) ?
C44' C43 H43b . . . 132.4(4) ?
H42'b C43 H43a . . . 104.9(3) ?
H42'b C43 H43b . . . 66.3(2) ?
H43a C43 H43b . . . 106.9(4) ?
C42 C43' C43 . . . 55.7(3) ?
C42 C43' C44 . . . 96.7(4) ?
C42 C43' C44' . . . 119.8(5) ?
C42 C43' H42a . . . 40.9(3) ?
C42 C43' H43'a . . . 106.3(5) ?
C42 C43' H43'b . . . 107.3(5) ?
C43 C43' C44 . . . 52.8(3) ?
C43 C43' C44' . . . 82.8(4) ?
C43 C43' H42a . . . 94.8(4) ?
C43 C43' H43'a . . . 161.8(6) ?
C43 C43' H43'b . . . 82.7(4) ?
C44 C43' C44' . . . 30.0(3) ?
C44 C43' H42a . . . 135.7(5) ?
C44 C43' H43'a . . . 135.5(5) ?
C44 C43' H43'b . . . 100.5(4) ?
C44' C43' H42a . . . 146.7(6) ?
C44' C43' H43'a . . . 106.8(5) ?
C44' C43' H43'b . . . 108.2(5) ?
H42a C43' H43'a . . . 68.6(4) ?
H42a C43' H43'b . . . 104.4(5) ?
H43'a C43' H43'b . . . 107.9(6) ?
C43 C44 C43' . . . 54.1(3) ?
C43 C44 C44' . . . 111.8(6) ?
C43 C44 C45 . . . 173.9(4) ?
C43' C44 C44' . . . 57.6(5) ?
C43' C44 C45 . . . 119.8(4) ?
C44' C44 C45 . . . 62.2(5) ?
C43 C44' C43' . . . 48.6(3) ?
C43 C44' C44 . . . 43.7(4) ?
C43 C44' C45 . . . 119.2(5) ?
C43' C44' C44 . . . 92.3(6) ?
C43' C44' C45 . . . 167.9(6) ?
C44 C44' C45 . . . 75.6(6) ?
C44 C45 C44' . . . 42.2(4) ?
C44 C45 C46 . . . 165.6(3) ?
C44' C45 C46 . . . 151.7(4) ?
C45 C46 H46a . . . 114(2) ?
C45 C46 H46b . . . 113(3) ?
C45 C46 H46c . . . 113(2) ?
H46a C46 H46b . . . 102(3) ?
H46a C46 H46c . . . 111(3) ?
H46b C46 H46c . . . 103(3) ?
N4 C5 C6 . . . 113.47(16) ?
N4 C5 H5a . . . 112.4(13) ?
N4 C5 H5b . . . 108.3(12) ?
C6 C5 H5a . . . 107.3(13) ?
C6 C5 H5b . . . 109.7(12) ?
H5a C5 H5b . . . 105.4(18) ?
C5 C6 N7 . . . 113.83(15) ?
C5 C6 H6a . . . 110.3(11) ?
C5 C6 H6b . . . 109.2(12) ?
N7 C6 H6a . . . 106.2(11) ?
N7 C6 H6b . . . 111.0(12) ?
H6a C6 H6b . . . 106.0(16) ?
C6 N7 C71 . . . 110.81(15) ?
C6 N7 C8 . . . 113.29(14) ?
C71 N7 C8 . . . 111.83(14) ?
N7 C71 C72 . . . 113.60(17) ?
N7 C71 H71a . . . 107.5(12) ?
N7 C71 H71b . . . 111.2(13) ?
C72 C71 H71a . . . 109.6(12) ?
C72 C71 H71b . . . 109.3(13) ?
H71a C71 H71b . . . 105.3(18) ?
C71 C72 C73 . . . 111.3(2) ?
C71 C72 H72a . . . 110.2(14) ?
C71 C72 H72b . . . 108.2(13) ?
C73 C72 H72a . . . 109.8(14) ?
C73 C72 H72b . . . 109.1(13) ?
H72a C72 H72b . . . 108(2) ?
C72 C73 C74 . . . 111.0(3) ?
C72 C73 H73a . . . 111(2) ?
C72 C73 H73b . . . 111.2(18) ?
C74 C73 H73a . . . 113(2) ?
C74 C73 H73b . . . 107.0(18) ?
H73a C73 H73b . . . 104(3) ?
C73 C74 C75 . . . 176.3(3) ?
C74 C75 C76 . . . 178.1(3) ?
C75 C76 H76a . . . 113(2) ?
C75 C76 H76b . . . 108(2) ?
C75 C76 H76c . . . 109(2) ?
H76a C76 H76b . . . 105(3) ?
H76a C76 H76c . . . 109(3) ?
H76b C76 H76c . . . 112(3) ?
N7 C8 C9 . . . 109.90(15) ?
N7 C8 H8a . . . 111.0(11) ?
N7 C8 H8b . . . 108.8(11) ?
C9 C8 H8a . . . 107.8(11) ?
C9 C8 H8b . . . 110.0(11) ?
H8a C8 H8b . . . 109.3(16) ?
N1 C9 C8 . . . 109.18(14) ?
N1 C9 H9a . . . 107.2(13) ?
N1 C9 H9b . . . 107.2(11) ?
C8 C9 H9a . . . 111.6(13) ?
C8 C9 H9b . . . 110.8(11) ?
H9a C9 H9b . . . 110.7(17) ?
C111 B C121 . . . 108.19(13) ?
C111 B C131 . . . 109.10(13) ?
C111 B C141 . . . 109.80(13) ?
C121 B C131 . . . 111.50(13) ?
C121 B C141 . . . 109.50(13) ?
C131 B C141 . . . 108.74(13) ?
B C111 C112 . . . 124.22(14) ?
B C111 C116 . . . 120.74(14) ?
C112 C111 C116 . . . 115.02(15) ?
C111 C112 C113 . . . 122.67(15) ?
C111 C112 H112 . . . 119.2(11) ?
C113 C112 H112 . . . 118.1(11) ?
C112 C113 C114 . . . 120.24(16) ?
C112 C113 H113 . . . 120.0(13) ?
C114 C113 H113 . . . 119.7(13) ?
C113 C114 C115 . . . 118.84(16) ?
C113 C114 H114 . . . 119.6(12) ?
C115 C114 H114 . . . 121.5(12) ?
C114 C115 C116 . . . 120.10(16) ?
C114 C115 H115 . . . 118.7(11) ?
C116 C115 H115 . . . 121.2(11) ?
C111 C116 C115 . . . 123.12(15) ?
C111 C116 H116 . . . 118.1(12) ?
C115 C116 H116 . . . 118.7(12) ?
B C121 C122 . . . 121.16(14) ?
B C121 C126 . . . 123.82(14) ?
C122 C121 C126 . . . 115.00(15) ?
C121 C122 C123 . . . 123.06(16) ?
C121 C122 H122 . . . 118.8(11) ?
C123 C122 H122 . . . 118.1(11) ?
C122 C123 C124 . . . 119.92(17) ?
C122 C123 H123 . . . 119.5(12) ?
C124 C123 H123 . . . 120.5(12) ?
C123 C124 C125 . . . 118.95(18) ?
C123 C124 H124 . . . 119.9(12) ?
C125 C124 H124 . . . 121.2(12) ?
C124 C125 C126 . . . 120.38(17) ?
C124 C125 H125 . . . 120.7(14) ?
C126 C125 H125 . . . 118.9(14) ?
C121 C126 C125 . . . 122.70(16) ?
C121 C126 H126 . . . 117.7(11) ?
C125 C126 H126 . . . 119.6(11) ?
B C131 C132 . . . 123.78(14) ?
B C131 C136 . . . 121.38(14) ?
C132 C131 C136 . . . 114.77(15) ?
C131 C132 C133 . . . 122.83(16) ?
C131 C132 H132 . . . 118.0(11) ?
C133 C132 H132 . . . 119.2(11) ?
C132 C133 C134 . . . 120.44(16) ?
C132 C133 H133 . . . 118.6(13) ?
C134 C133 H133 . . . 121.0(13) ?
C133 C134 C135 . . . 118.73(16) ?
C133 C134 H134 . . . 119.7(12) ?
C135 C134 H134 . . . 121.5(12) ?
C134 C135 C136 . . . 120.00(17) ?
C134 C135 H135 . . . 120.1(12) ?
C136 C135 H135 . . . 119.9(12) ?
C131 C136 C135 . . . 123.21(16) ?
C131 C136 H136 . . . 119.3(12) ?
C135 C136 H136 . . . 117.5(12) ?
B C141 C142 . . . 121.23(14) ?
B C141 C146 . . . 123.75(14) ?
C142 C141 C146 . . . 115.02(15) ?
C141 C142 C143 . . . 122.91(16) ?
C141 C142 H142 . . . 119.1(11) ?
C143 C142 H142 . . . 118.0(11) ?
C142 C143 C144 . . . 120.20(17) ?
C142 C143 H143 . . . 118.8(12) ?
C144 C143 H143 . . . 121.0(12) ?
C143 C144 C145 . . . 118.83(16) ?
C143 C144 H144 . . . 120.5(12) ?
C145 C144 H144 . . . 120.7(12) ?
C144 C145 C146 . . . 120.43(16) ?
C144 C145 H145 . . . 120.6(12) ?
C146 C145 H145 . . . 118.9(12) ?
C141 C146 C145 . . . 122.54(15) ?
C141 C146 H146 . . . 118.4(11) ?
C145 C146 H146 . . . 119.0(11) ?
C42 H42a C43' . . . 95.0(4) ?
C42 H42b H42'a . . . 68.7(2) ?
C42 H42'a H42b . . . 71.22(18) ?
C42 H42'b C43 . . . 91.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C11 . . 1.506(2) ?
N1 C2 . . 1.506(2) ?
N1 C9 . . 1.495(2) ?
N1 H1 . . .93(2) ?
C11 C12 . . 1.517(3) ?
C11 H11a . . 1.00(2) ?
C11 H11b . . .98(2) ?
C12 C13 . . 1.534(3) ?
C12 H12a . . 1.00(2) ?
C12 H12b . . .98(2) ?
C13 C14 . . 1.471(3) ?
C13 H13a . . .99(2) ?
C13 H13b . . .98(2) ?
C14 C15 . . 1.184(3) ?
C15 C16 . . 1.473(4) ?
C16 H16a . . .93(4) ?
C16 H16b . . .95(4) ?
C16 H16c . . .99(3) ?
C2 C3 . . 1.519(3) ?
C2 H2a . . .99(2) ?
C2 H2b . . 1.00(2) ?
C3 N4 . . 1.471(3) ?
C3 H3a . . .98(2) ?
C3 H3b . . 1.00(2) ?
N4 C41 . . 1.472(3) ?
N4 C5 . . 1.480(3) ?
C41 C42 . . 1.513(4) ?
C41 H41a . . .99(2) ?
C41 H41b . . 1.02(3) ?
C42 C43 . . 1.370(5) ?
C42 C43' . . 1.440(7) ?
C42 H42a . . .946(3) ?
C42 H42b . . .964(3) ?
C42 H42'a . . .949(3) ?
C42 H42'b . . .966(3) ?
C43 C43' . . 1.490(7) ?
C43 C44 . . 1.465(6) ?
C43 C44' . . 1.970(7) ?
C43 H42'b . . .947(4) ?
C43 H43a . . .963(4) ?
C43 H43b . . .968(4) ?
C43' C44 . . 1.760(7) ?
C43' C44' . . 1.488(9) ?
C43' H42a . . 1.006(6) ?
C43' H43'a . . .957(6) ?
C43' H43'b . . .962(6) ?
C44 C44' . . .882(8) ?
C44 C45 . . 1.271(5) ?
C44' C45 . . 1.161(7) ?
C45 C46 . . 1.440(4) ?
C46 H46a . . .96(4) ?
C46 H46b . . 1.06(5) ?
C46 H46c . . .92(4) ?
C5 C6 . . 1.525(3) ?
C5 H5a . . 1.01(2) ?
C5 H5b . . 1.01(2) ?
C6 N7 . . 1.477(2) ?
C6 H6a . . 1.00(2) ?
C6 H6b . . 1.00(2) ?
N7 C71 . . 1.469(3) ?
N7 C8 . . 1.474(2) ?
C71 C72 . . 1.518(3) ?
C71 H71a . . .99(2) ?
C71 H71b . . 1.02(2) ?
C72 C73 . . 1.535(4) ?
C72 H72a . . 1.01(2) ?
C72 H72b . . .98(2) ?
C73 C74 . . 1.473(5) ?
C73 H73a . . .97(4) ?
C73 H73b . . 1.00(3) ?
C74 C75 . . 1.180(5) ?
C75 C76 . . 1.474(5) ?
C76 H76a . . 1.04(5) ?
C76 H76b . . .96(4) ?
C76 H76c . . .98(3) ?
C8 C9 . . 1.530(3) ?
C8 H8a . . 1.01(2) ?
C8 H8b . . .98(2) ?
C9 H9a . . .97(2) ?
C9 H9b . . 1.01(2) ?
B C111 . . 1.655(2) ?
B C121 . . 1.652(2) ?
B C131 . . 1.651(2) ?
B C141 . . 1.645(2) ?
C111 C112 . . 1.406(2) ?
C111 C116 . . 1.409(2) ?
C112 C113 . . 1.397(2) ?
C112 H112 . . .98(2) ?
C113 C114 . . 1.393(3) ?
C113 H113 . . .96(2) ?
C114 C115 . . 1.388(2) ?
C114 H114 . . .99(2) ?
C115 C116 . . 1.392(2) ?
C115 H115 . . .98(2) ?
C116 H116 . . .98(2) ?
C121 C122 . . 1.409(2) ?
C121 C126 . . 1.404(2) ?
C122 C123 . . 1.392(3) ?
C122 H122 . . 1.00(2) ?
C123 C124 . . 1.390(3) ?
C123 H123 . . .99(2) ?
C124 C125 . . 1.385(3) ?
C124 H124 . . .98(2) ?
C125 C126 . . 1.395(3) ?
C125 H125 . . .99(2) ?
C126 H126 . . 1.01(2) ?
C131 C132 . . 1.400(2) ?
C131 C136 . . 1.407(2) ?
C132 C133 . . 1.397(2) ?
C132 H132 . . 1.00(2) ?
C133 C134 . . 1.382(3) ?
C133 H133 . . .98(2) ?
C134 C135 . . 1.389(2) ?
C134 H134 . . .96(2) ?
C135 C136 . . 1.391(2) ?
C135 H135 . . .99(2) ?
C136 H136 . . .98(2) ?
C141 C142 . . 1.408(2) ?
C141 C146 . . 1.406(2) ?
C142 C143 . . 1.391(2) ?
C142 H142 . . .99(2) ?
C143 C144 . . 1.390(3) ?
C143 H143 . . .99(2) ?
C144 C145 . . 1.381(3) ?
C144 H144 . . .99(2) ?
C145 C146 . . 1.400(2) ?
C145 H145 . . .99(2) ?
C146 H146 . . .99(2) ?
H42b H42'a . . .65528(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N1 C12 2.529(2) . . ?
N1 C3 2.451(3) . . ?
N1 N4 2.721(2) . . ?
N1 N7 2.765(2) . . ?
N1 C8 2.466(2) . . ?
N1 H11a 2.03(2) . . ?
N1 H11b 2.02(2) . . ?
N1 H2a 2.05(2) . . ?
N1 H2b 2.05(2) . . ?
N1 H9a 2.01(2) . . ?
N1 H9b 2.04(2) . . ?
C11 C13 2.551(3) . . ?
C11 C2 2.487(3) . . ?
C11 C9 2.512(3) . . ?
C11 H1 2.01(2) . . ?
C11 H12a 2.08(2) . . ?
C11 H12b 2.03(2) . . ?
C11 H2a 2.48(2) . . ?
C11 H9b 2.55(2) . . ?
C12 C14 2.479(3) . . ?
C12 H1 2.60(2) . . ?
C12 H11a 2.12(2) . . ?
C12 H11b 2.07(2) . . ?
C12 H13a 2.07(2) . . ?
C12 H13b 2.09(2) . . ?
C13 C15 2.653(3) . . ?
C13 H1 2.70(2) . . ?
C13 H12a 2.09(2) . . ?
C13 H12b 2.08(2) . . ?
C14 C16 2.656(4) . . ?
C14 H12a 2.68(2) . . ?
C14 H12b 2.68(2) . . ?
C14 H13a 2.06(2) . . ?
C14 H13b 2.02(2) . . ?
C15 H16a 2.02(4) . . ?
C15 H16b 2.00(4) . . ?
C15 H16c 2.03(3) . . ?
C2 N4 2.459(2) . . ?
C2 C5 2.995(3) . . ?
C2 C9 2.491(3) . . ?
C2 H1 1.97(2) . . ?
C2 H11b 2.50(2) . . ?
C2 H3a 2.09(2) . . ?
C2 H3b 2.05(2) . . ?
C2 H5b 2.60(2) . . ?
C2 H9a 2.56(2) . . ?
C3 C41 2.415(3) . . ?
C3 C5 2.453(3) . . ?
C3 H1 2.35(2) . . ?
C3 H2a 2.09(2) . . ?
C3 H2b 2.11(2) . . ?
C3 H41a 2.52(2) . . ?
C3 H41b 2.61(3) . . ?
C3 H5b 2.40(2) . . ?
N4 C42 2.509(4) . . ?
N4 C6 2.512(3) . . ?
N4 N7 2.947(2) . . ?
N4 H1 2.12(2) . . ?
N4 H3a 2.00(2) . . ?
N4 H3b 2.07(2) . . ?
N4 H41a 2.00(2) . . ?
N4 H41b 2.02(3) . . ?
N4 H42b 2.6455(16) . . ?
N4 H42'b 2.4844(17) . . ?
N4 H5a 2.08(2) . . ?
N4 H5b 2.04(2) . . ?
C41 C43 2.472(5) . . ?
C41 C43' 2.523(6) . . ?
C41 C5 2.458(3) . . ?
C41 H3a 2.48(2) . . ?
C41 H42a 2.034(3) . . ?
C41 H42b 2.035(3) . . ?
C41 H42'a 2.028(3) . . ?
C41 H42'b 2.025(3) . . ?
C41 H43b 2.675(3) . . ?
C41 H5a 2.50(2) . . ?
C42 C44 2.402(5) . . ?
C42 C44' 2.534(7) . . ?
C42 H41a 2.06(2) . . ?
C42 H41b 2.12(3) . . ?
C42 H43a 1.912(3) . . ?
C42 H43b 1.903(3) . . ?
C42 H43'a 1.941(3) . . ?
C42 H43'b 1.955(3) . . ?
C43 C43 2.956(6) . '3 666' ?
C43 C45 2.732(5) . . ?
C43 H41a 2.66(2) . . ?
C43 H42a 1.866(4) . . ?
C43 H42b 1.884(4) . . ?
C43 H42'a 2.114(4) . . ?
C43 H43a 2.474(4) . '3 666' ?
C43 H43'a 2.418(4) . . ?
C43 H43'b 1.668(4) . . ?
C43' C45 2.635(6) . . ?
C43' H41a 2.56(2) . . ?
C43' H42b 2.207(6) . . ?
C43' H42'a 1.960(6) . . ?
C43' H42'b 1.948(6) . . ?
C43' H43a 1.703(6) . . ?
C43' H43b 2.441(6) . . ?
C43' H73a 2.67(4) . '3 666' ?
C44 C46 2.690(5) . . ?
C44 H41a 2.68(2) . . ?
C44 H42a 2.577(4) . . ?
C44 H42'b 2.312(4) . . ?
C44 H43a 2.567(4) . '3 666' ?
C44 H43a 1.990(4) . . ?
C44 H43b 2.001(4) . . ?
C44 H43'a 2.533(4) . . ?
C44 H43'b 2.154(4) . . ?
C44' C46 2.523(8) . . ?
C44' H41a 2.68(2) . . ?
C44' H42a 2.394(7) . . ?
C44' H43a 2.370(6) . . ?
C44' H43'a 1.989(7) . . ?
C44' H43'b 2.008(7) . . ?
C44' H71a 2.50(2) . '3 666' ?
C44' H73a 2.66(4) . '3 666' ?
C45 H46a 2.03(4) . . ?
C45 H46b 2.10(5) . . ?
C45 H46c 1.99(4) . . ?
C45 H71a 2.60(2) . '3 666' ?
C5 N7 2.516(2) . . ?
C5 H3b 2.65(2) . . ?
C5 H41b 2.68(3) . . ?
C5 H42b 2.627(2) . . ?
C5 H6a 2.09(2) . . ?
C5 H6b 2.08(2) . . ?
C5 H8b 2.672(19) . . ?
C6 C71 2.425(3) . . ?
C6 C8 2.465(3) . . ?
C6 H5a 2.06(2) . . ?
C6 H5b 2.10(2) . . ?
C6 H71a 2.51(2) . . ?
C6 H8b 2.42(2) . . ?
N7 C72 2.499(3) . . ?
N7 C9 2.460(2) . . ?
N7 H1 2.21(2) . . ?
N7 H6a 2.00(2) . . ?
N7 H6b 2.06(2) . . ?
N7 H71a 2.00(2) . . ?
N7 H71b 2.07(2) . . ?
N7 H72b 2.66(2) . . ?
N7 H8a 2.06(2) . . ?
N7 H8b 2.01(2) . . ?
C71 C73 2.521(4) . . ?
C71 C8 2.437(3) . . ?
C71 H6a 2.49(2) . . ?
C71 H72a 2.09(2) . . ?
C71 H72b 2.05(2) . . ?
C71 H8a 2.43(2) . . ?
C72 C74 2.479(4) . . ?
C72 C8 2.996(3) . . ?
C72 H71a 2.07(2) . . ?
C72 H71b 2.09(2) . . ?
C72 H73a 2.09(4) . . ?
C72 H73b 2.11(3) . . ?
C73 C75 2.652(5) . . ?
C73 H71a 2.68(2) . . ?
C73 H72a 2.10(3) . . ?
C73 H72b 2.07(2) . . ?
C74 C76 2.654(5) . . ?
C74 H72a 2.66(2) . . ?
C74 H72b 2.70(2) . . ?
C74 H73a 2.05(4) . . ?
C74 H73b 2.01(3) . . ?
C75 H76a 2.11(4) . . ?
C75 H76b 1.99(4) . . ?
C75 H76c 2.02(3) . . ?
C8 H1 2.44(2) . . ?
C8 H2b 2.70(2) . . ?
C8 H6b 2.69(2) . . ?
C8 H71b 2.68(2) . . ?
C8 H9a 2.09(2) . . ?
C8 H9b 2.11(2) . . ?
C9 H1 1.96(2) . . ?
C9 H11a 2.64(2) . . ?
C9 H2b 2.44(2) . . ?
C9 H8a 2.07(2) . . ?
C9 H8b 2.078(19) . . ?
B C112 2.709(2) . . ?
B C116 2.666(3) . . ?
B C122 2.669(3) . . ?
B C126 2.698(3) . . ?
B C132 2.694(2) . . ?
B C136 2.670(2) . . ?
B C142 2.663(3) . . ?
B C146 2.694(2) . . ?
B H112 2.863(18) . . ?
B H116 2.77(2) . . ?
B H122 2.80(2) . . ?
B H126 2.832(19) . . ?
B H132 2.83(2) . . ?
B H136 2.80(2) . . ?
B H142 2.79(2) . . ?
B H146 2.835(19) . . ?
C111 C113 2.460(2) . . ?
C111 C114 2.858(2) . . ?
C111 C115 2.462(2) . . ?
C111 C121 2.679(2) . . ?
C111 C131 2.694(2) . . ?
C111 C141 2.701(2) . . ?
C111 H112 2.071(19) . . ?
C111 H116 2.06(2) . . ?
C111 H146 2.666(19) . . ?
C112 C114 2.419(2) . . ?
C112 C115 2.766(2) . . ?
C112 C116 2.374(2) . . ?
C112 H113 2.05(2) . . ?
C113 C115 2.394(2) . . ?
C113 C116 2.758(2) . . ?
C113 H112 2.052(19) . . ?
C113 H114 2.07(2) . . ?
C114 C116 2.409(2) . . ?
C114 H113 2.05(2) . . ?
C114 H115 2.05(2) . . ?
C115 H114 2.08(2) . . ?
C115 H116 2.05(2) . . ?
C116 H115 2.08(2) . . ?
C116 H146 2.66(2) . . ?
C121 C123 2.462(2) . . ?
C121 C124 2.854(3) . . ?
C121 C125 2.456(2) . . ?
C121 C131 2.730(2) . . ?
C121 C141 2.693(2) . . ?
C121 H116 2.69(2) . . ?
C121 H122 2.08(2) . . ?
C121 H126 2.072(19) . . ?
C121 H132 2.70(2) . . ?
C122 C124 2.408(3) . . ?
C122 C125 2.755(3) . . ?
C122 C126 2.372(2) . . ?
C122 H123 2.07(2) . . ?
C122 H132 2.64(2) . . ?
C123 C125 2.391(3) . . ?
C123 C126 2.764(3) . . ?
C123 H122 2.06(2) . . ?
C123 H124 2.06(2) . . ?
C124 C126 2.412(3) . . ?
C124 H123 2.07(2) . . ?
C124 H125 2.08(2) . . ?
C125 H124 2.07(2) . . ?
C125 H126 2.08(2) . . ?
C126 H125 2.07(2) . . ?
C131 C133 2.456(2) . . ?
C131 C134 2.857(2) . . ?
C131 C135 2.462(2) . . ?
C131 C141 2.679(2) . . ?
C131 H112 2.672(18) . . ?
C131 H132 2.06(2) . . ?
C131 H136 2.07(2) . . ?
C132 C134 2.413(2) . . ?
C132 C135 2.758(2) . . ?
C132 C136 2.365(2) . . ?
C132 H133 2.06(2) . . ?
C133 C135 2.385(3) . . ?
C133 C136 2.750(2) . . ?
C133 H132 2.07(2) . . ?
C133 H134 2.04(2) . . ?
C134 C136 2.408(2) . . ?
C134 H133 2.07(2) . . ?
C134 H135 2.07(2) . . ?
C135 H134 2.06(2) . . ?
C135 H136 2.03(2) . . ?
C136 H112 2.688(19) . . ?
C136 H135 2.07(2) . . ?
C141 C143 2.459(2) . . ?
C141 C144 2.855(2) . . ?
C141 C145 2.460(2) . . ?
C141 H126 2.596(19) . . ?
C141 H142 2.07(2) . . ?
C141 H146 2.068(19) . . ?
C142 C144 2.411(2) . . ?
C142 C145 2.756(2) . . ?
C142 C146 2.373(2) . . ?
C142 H143 2.06(2) . . ?
C143 C145 2.386(3) . . ?
C143 C146 2.761(3) . . ?
C143 H142 2.05(2) . . ?
C143 H144 2.08(2) . . ?
C144 C146 2.414(2) . . ?
C144 H143 2.08(2) . . ?
C144 H145 2.07(2) . . ?
C145 H3b 2.66(2) . '4 455' ?
C145 H144 2.07(2) . . ?
C145 H146 2.07(2) . . ?
C146 H145 2.07(2) . . ?
H1 H11b 2.36(3) . . ?
H1 H13b 2.16(3) . . ?
H1 H9b 2.37(3) . . ?
H11a H11b 1.60(3) . . ?
H11a H12b 2.35(3) . . ?
H11b H12b 2.37(3) . . ?
H11b H2a 2.35(3) . . ?
H12a H12b 1.59(3) . . ?
H12a H9b 2.14(3) . . ?
H12b H13a 2.39(3) . . ?
H13a H13b 1.58(3) . . ?
H16a H16b 1.51(5) . . ?
H16a H16c 1.56(5) . . ?
H16b H16c 1.58(5) . . ?
H2a H2b 1.62(3) . . ?
H2a H3a 2.33(3) . . ?
H2b H3b 2.33(3) . . ?
H2b H5b 2.15(3) . . ?
H2b H8b 2.21(3) . . ?
H2b H9a 2.34(3) . . ?
H3a H3b 1.59(3) . . ?
H3a H41a 2.19(3) . . ?
H3b H5b 2.40(3) . . ?
H3b H145 2.36(3) . '4 554' ?
H41a H41b 1.60(4) . . ?
H41a H42a 2.39(2) . . ?
H41b H42a 2.33(3) . . ?
H41b H42'a 2.24(3) . . ?
H42a H42b 1.55133(13) . . ?
H42a H42'a 1.10176(9) . . ?
H42a H42'b 1.80327(10) . . ?
H42a H43a 2.13380(15) . . ?
H42a H43'a 1.10685(9) . . ?
H42a H43'b 1.55502(16) . . ?
H42b H42'b 1.11213(7) . . ?
H42b H43a 2.13940(17) . . ?
H42b H43b 2.13712(14) . . ?
H42b H5a 2.34(2) . . ?
H42b H6a 2.17(2) . . ?
H42'a H42'b 1.55145(11) . . ?
H42'a H43a 2.32340(18) . . ?
H42'a H43'a 2.18594(17) . . ?
H42'a H43'b 2.21427(17) . . ?
H42'b H43a 1.51380(15) . . ?
H42'b H43b 1.04765(7) . . ?
H42'b H43'b 2.18671(12) . . ?
H42'b H6a 2.17(2) . . ?
H43a H43a 2.31480(16) . '3 666' ?
H43a H43b 1.55134(9) . . ?
H43a H43b 2.19066(19) . '3 666' ?
H43a H43'b 1.28582(7) . . ?
H43'a H43'b 1.55137(11) . . ?
H43'a H73a 2.17(4) . '3 666' ?
H46a H46b 1.58(6) . . ?
H46a H46c 1.56(6) . . ?
H46b H46c 1.55(6) . . ?
H5a H5b 1.61(3) . . ?
H5a H6a 2.35(3) . . ?
H5a H6b 2.36(3) . . ?
H5b H6b 2.36(3) . . ?
H5b H8b 2.19(3) . . ?
H6a H6b 1.60(3) . . ?
H6a H71a 2.17(3) . . ?
H71a H71b 1.60(3) . . ?
H71a H72b 2.37(3) . . ?
H71b H8a 2.38(3) . . ?
H72a H72b 1.61(3) . . ?
H72a H8a 2.29(3) . . ?
H72a H9b 2.30(3) . . ?
H72b H73a 2.40(5) . . ?
H73a H73b 1.55(5) . . ?
H76a H76b 1.59(6) . . ?
H76a H76c 1.64(6) . . ?
H76b H76c 1.61(5) . . ?
H8a H8b 1.62(3) . . ?
H8a H9b 2.35(3) . . ?
H8b H9a 2.33(3) . . ?
H9a H9b 1.63(3) . . ?
H9a H132 2.35(3) . 4 ?
H112 H113 2.34(3) . . ?
H113 H114 2.36(3) . . ?
H114 H115 2.38(3) . . ?
H115 H116 2.37(3) . . ?
H122 H123 2.35(3) . . ?
H123 H124 2.38(3) . . ?
H124 H125 2.40(3) . . ?
H125 H126 2.37(3) . . ?
H132 H133 2.35(3) . . ?
H133 H134 2.37(3) . . ?
H134 H135 2.39(3) . . ?
H135 H136 2.34(3) . . ?
H142 H143 2.33(3) . . ?
H144 H145 2.39(3) . . ?
H145 H146 2.36(3) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
