#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179971 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026584.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_7026584
loop_
_publ_author_name
'Cousins, David M.'
'Davidson, Matthew G.'
'García-Vivó, Daniel'
'Mahon, Mary F.'
_publ_section_title
;
 Structural diversity in polyamine Lewis base stabilised lithium
 aryloxides.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8203
_journal_page_last               8209
_journal_paper_doi               10.1039/c0dt00522c
_journal_volume                  39
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H90 Li4 N6 O4'
_chemical_formula_sum            'C54 H90 Li4 N6 O4'
_chemical_formula_weight         915.1068
_chemical_name_common            k08mgd07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-03T22:57:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.0700(10)
_cell_angle_beta                 92.7850(10)
_cell_angle_gamma                110.697(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6420(3)
_cell_length_b                   11.7200(3)
_cell_length_c                   12.6870(5)
_cell_measurement_reflns_used    14116
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.513
_cell_measurement_wavelength     0.71073
_cell_volume                     1434.49(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.092168
_diffrn_orient_matrix_UB_12      -0.0287181
_diffrn_orient_matrix_UB_13      0.0233812
_diffrn_orient_matrix_UB_21      -0.0410425
_diffrn_orient_matrix_UB_22      -0.0408675
_diffrn_orient_matrix_UB_23      -0.077484
_diffrn_orient_matrix_UB_31      0.0097586
_diffrn_orient_matrix_UB_32      -0.0796373
_diffrn_orient_matrix_UB_33      0.0080791
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20396
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.2053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                4284
_reflns_number_total             6482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00522c.txt
_cod_data_source_block           Compound_2b_k08mgd07
_cod_database_code               7026584
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
O1 O -0.02615(10) -0.12055(9) 0.43994(9) 0.0349(3) Uani 1 1 d .
N1 N 0.02372(12) -0.23380(12) 0.71308(11) 0.0358(3) Uani 1 1 d .
C1 C 0.12318(16) -0.11900(16) 0.69269(16) 0.0475(4) Uani 1 1 d .
H1A H 0.2114 -0.1275 0.6896 0.071 Uiso 1 1 calc R
H1B H 0.1315 -0.0467 0.7516 0.071 Uiso 1 1 calc R
H1C H 0.0929 -0.1064 0.6233 0.071 Uiso 1 1 calc R
Li1 Li -0.0980(3) -0.0451(2) 0.5533(2) 0.0359(6) Uani 1 1 d .
O2 O -0.21054(10) -0.10991(9) 0.65216(8) 0.0324(2) Uani 1 1 d .
N2 N -0.23893(12) -0.42851(12) 0.60904(11) 0.0347(3) Uani 1 1 d .
C2 C 0.07269(19) -0.2526(2) 0.81543(15) 0.0532(5) Uani 1 1 d .
H2A H 0.007 -0.3285 0.8305 0.08 Uiso 1 1 calc R
H2B H 0.0838 -0.1798 0.8747 0.08 Uiso 1 1 calc R
H2C H 0.1601 -0.2622 0.8097 0.08 Uiso 1 1 calc R
Li2 Li -0.1825(2) -0.2392(2) 0.7012(2) 0.0345(6) Uani 1 1 d .
N3 N -0.31158(13) -0.32238(12) 0.81489(11) 0.0384(3) Uani 1 1 d .
C3 C 0.00919(16) -0.34024(15) 0.62168(14) 0.0412(4) Uani 1 1 d .
H3A H 0.0911 -0.3614 0.6266 0.049 Uiso 1 1 calc R
H3B H 0.0021 -0.3153 0.5524 0.049 Uiso 1 1 calc R
C4 C -0.11376(16) -0.45455(15) 0.62114(14) 0.0405(4) Uani 1 1 d .
H4A H -0.1177 -0.5248 0.5604 0.049 Uiso 1 1 calc R
H4B H -0.1066 -0.4804 0.69 0.049 Uiso 1 1 calc R
C5 C -0.28606(19) -0.44866(18) 0.49377(14) 0.0516(5) Uani 1 1 d .
H5A H -0.3139 -0.538 0.4578 0.077 Uiso 1 1 calc R
H5B H -0.2125 -0.399 0.4593 0.077 Uiso 1 1 calc R
H5C H -0.3634 -0.4225 0.4871 0.077 Uiso 1 1 calc R
C6 C -0.34662(17) -0.50616(15) 0.66207(14) 0.0417(4) Uani 1 1 d .
H6A H -0.3488 -0.5933 0.6453 0.05 Uiso 1 1 calc R
H6B H -0.4356 -0.5086 0.6324 0.05 Uiso 1 1 calc R
C7 C -0.32364(17) -0.45479(15) 0.78382(14) 0.0407(4) Uani 1 1 d .
H7A H -0.4001 -0.5064 0.8158 0.049 Uiso 1 1 calc R
H7B H -0.2398 -0.4615 0.8143 0.049 Uiso 1 1 calc R
C8 C -0.2657(2) -0.27154(18) 0.93189(15) 0.0542(5) Uani 1 1 d .
H8A H -0.3325 -0.3194 0.9725 0.081 Uiso 1 1 calc R
H8B H -0.2557 -0.1831 0.952 0.081 Uiso 1 1 calc R
H8C H -0.1782 -0.2782 0.9494 0.081 Uiso 1 1 calc R
C9 C -0.44381(18) -0.31326(17) 0.79093(17) 0.0518(5) Uani 1 1 d .
H9A H -0.473 -0.3415 0.7123 0.078 Uiso 1 1 calc R
H9B H -0.4359 -0.2258 0.8164 0.078 Uiso 1 1 calc R
H9C H -0.5107 -0.3664 0.8282 0.078 Uiso 1 1 calc R
C11 C -0.06171(15) -0.21530(13) 0.35147(12) 0.0307(3) Uani 1 1 d .
C12 C 0.03219(15) -0.26805(13) 0.31106(12) 0.0328(3) Uani 1 1 d .
C13 C -0.00735(18) -0.36362(15) 0.21631(13) 0.0397(4) Uani 1 1 d .
H13 H 0.0574 -0.3968 0.189 0.048 Uiso 1 1 calc R
C14 C -0.13771(18) -0.41280(15) 0.15964(14) 0.0431(4) Uani 1 1 d .
C15 C -0.22942(17) -0.36144(15) 0.20167(14) 0.0404(4) Uani 1 1 d .
H15 H -0.3193 -0.3937 0.1649 0.048 Uiso 1 1 calc R
C16 C -0.19494(15) -0.26488(14) 0.29509(13) 0.0340(3) Uani 1 1 d .
C17 C 0.17431(15) -0.21878(14) 0.36976(14) 0.0382(4) Uani 1 1 d .
H17A H 0.174 -0.2519 0.4346 0.057 Uiso 1 1 calc R
H17B H 0.2084 -0.1267 0.3915 0.057 Uiso 1 1 calc R
H17C H 0.233 -0.2456 0.3214 0.057 Uiso 1 1 calc R
C18 C -0.1793(2) -0.51700(19) 0.05711(17) 0.0656(6) Uani 1 1 d .
H18A H -0.1021 -0.5412 0.0398 0.098 Uiso 0.5 1 calc PR
H18B H -0.2087 -0.4877 -0.003 0.098 Uiso 0.5 1 calc PR
H18C H -0.2542 -0.5897 0.068 0.098 Uiso 0.5 1 calc PR
H18D H -0.2746 -0.5379 0.03 0.098 Uiso 0.5 1 calc PR
H18E H -0.168 -0.5914 0.0729 0.098 Uiso 0.5 1 calc PR
H18F H -0.1225 -0.4894 0.0018 0.098 Uiso 0.5 1 calc PR
C19 C -0.29697(16) -0.21177(16) 0.33818(15) 0.0435(4) Uani 1 1 d .
H19A H -0.384 -0.256 0.2911 0.065 Uiso 1 1 calc R
H19B H -0.2649 -0.1221 0.3395 0.065 Uiso 1 1 calc R
H19C H -0.3086 -0.2226 0.4121 0.065 Uiso 1 1 calc R
C21 C -0.27634(14) -0.04944(13) 0.71549(12) 0.0300(3) Uani 1 1 d .
C22 C -0.21593(15) 0.02500(14) 0.82057(13) 0.0345(3) Uani 1 1 d .
C23 C -0.28715(17) 0.08549(16) 0.88453(14) 0.0428(4) Uani 1 1 d .
H23 H -0.2456 0.1349 0.9554 0.051 Uiso 1 1 calc R
C24 C -0.41687(17) 0.07654(16) 0.84883(15) 0.0447(4) Uani 1 1 d .
C25 C -0.47360(15) 0.00415(15) 0.74496(14) 0.0404(4) Uani 1 1 d .
H25 H -0.5616 -0.0026 0.7184 0.049 Uiso 1 1 calc R
C26 C -0.40763(14) -0.05915(14) 0.67780(13) 0.0339(3) Uani 1 1 d .
C27 C -0.07365(16) 0.04211(16) 0.86123(14) 0.0425(4) Uani 1 1 d .
H27A H -0.049 0.0926 0.9365 0.064 Uiso 1 1 calc R
H27B H -0.0109 0.0851 0.8154 0.064 Uiso 1 1 calc R
H27C H -0.0684 -0.0403 0.8583 0.064 Uiso 1 1 calc R
C28 C -0.4930(2) 0.1417(2) 0.92106(19) 0.0696(6) Uani 1 1 d .
H28A H -0.4364 0.1881 0.991 0.104 Uiso 0.5 1 calc PR
H28B H -0.5769 0.0789 0.9332 0.104 Uiso 0.5 1 calc PR
H28C H -0.5149 0.2004 0.8857 0.104 Uiso 0.5 1 calc PR
H28D H -0.5824 0.1235 0.8823 0.104 Uiso 0.5 1 calc PR
H28E H -0.4419 0.2327 0.94 0.104 Uiso 0.5 1 calc PR
H28F H -0.5039 0.1112 0.9876 0.104 Uiso 0.5 1 calc PR
C29 C -0.47353(16) -0.13575(17) 0.56585(15) 0.0456(4) Uani 1 1 d .
H29A H -0.5687 -0.1443 0.557 0.068 Uiso 1 1 calc R
H29B H -0.4686 -0.2192 0.5553 0.068 Uiso 1 1 calc R
H29C H -0.4265 -0.0938 0.5119 0.068 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C11 O1 Li1 142.04(12) .
C11 O1 Li1 124.15(12) 2_556
Li1 O1 Li1 85.89(11) 2_556
C2 N1 C1 108.53(13) .
C2 N1 C3 110.92(13) .
C1 N1 C3 108.46(13) .
C2 N1 Li2 114.81(12) .
C1 N1 Li2 113.69(11) .
C3 N1 Li2 100.07(11) .
N1 C1 H1A 109.5 .
N1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
N1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O1 Li1 O2 132.20(14) .
O1 Li1 O1 94.11(11) 2_556
O2 Li1 O1 131.22(15) 2_556
C21 O2 Li2 115.07(11) .
C21 O2 Li1 125.33(11) .
Li2 O2 Li1 116.08(12) .
C5 N2 C4 110.32(13) .
C5 N2 C6 110.56(12) .
C4 N2 C6 111.59(12) .
C5 N2 Li2 114.25(13) .
C4 N2 Li2 103.87(11) .
C6 N2 Li2 106.04(11) .
N1 C2 H2A 109.5 .
N1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
N1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
O2 Li2 N2 125.73(15) .
O2 Li2 N1 116.33(12) .
N2 Li2 N1 86.08(10) .
O2 Li2 N3 118.53(12) .
N2 Li2 N3 84.91(10) .
N1 Li2 N3 117.75(12) .
C8 N3 C9 108.48(14) .
C8 N3 C7 109.66(13) .
C9 N3 C7 110.25(13) .
C8 N3 Li2 118.68(12) .
C9 N3 Li2 107.06(12) .
C7 N3 Li2 102.46(11) .
N1 C3 C4 112.04(12) .
N1 C3 H3A 109.2 .
C4 C3 H3A 109.2 .
N1 C3 H3B 109.2 .
C4 C3 H3B 109.2 .
H3A C3 H3B 107.9 .
N2 C4 C3 110.92(12) .
N2 C4 H4A 109.5 .
C3 C4 H4A 109.5 .
N2 C4 H4B 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 108 .
N2 C5 H5A 109.5 .
N2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
N2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
N2 C6 C7 111.57(13) .
N2 C6 H6A 109.3 .
C7 C6 H6A 109.3 .
N2 C6 H6B 109.3 .
C7 C6 H6B 109.3 .
H6A C6 H6B 108 .
N3 C7 C6 112.37(13) .
N3 C7 H7A 109.1 .
C6 C7 H7A 109.1 .
N3 C7 H7B 109.1 .
C6 C7 H7B 109.1 .
H7A C7 H7B 107.9 .
N3 C8 H8A 109.5 .
N3 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
N3 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
N3 C9 H9A 109.5 .
N3 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
N3 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
O1 C11 C12 121.14(13) .
O1 C11 C16 120.49(13) .
C12 C11 C16 118.37(14) .
C13 C12 C11 119.40(14) .
C13 C12 C17 120.76(14) .
C11 C12 C17 119.82(14) .
C12 C13 C14 122.86(15) .
C12 C13 H13 118.6 .
C14 C13 H13 118.6 .
C15 C14 C13 116.95(15) .
C15 C14 C18 120.80(17) .
C13 C14 C18 122.25(17) .
C16 C15 C14 122.61(16) .
C16 C15 H15 118.7 .
C14 C15 H15 118.7 .
C15 C16 C11 119.79(14) .
C15 C16 C19 121.10(14) .
C11 C16 C19 119.11(14) .
C12 C17 H17A 109.5 .
C12 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C12 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C18 H18A 109.5 .
C14 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C14 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C14 C18 H18D 109.5 .
H18A C18 H18D 141.1 .
H18B C18 H18D 56.3 .
H18C C18 H18D 56.3 .
C14 C18 H18E 109.5 .
H18A C18 H18E 56.3 .
H18B C18 H18E 141.1 .
H18C C18 H18E 56.3 .
H18D C18 H18E 109.5 .
C14 C18 H18F 109.5 .
H18A C18 H18F 56.3 .
H18B C18 H18F 56.3 .
H18C C18 H18F 141.1 .
H18D C18 H18F 109.5 .
H18E C18 H18F 109.5 .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
O2 C21 C22 120.83(13) .
O2 C21 C26 120.52(13) .
C22 C21 C26 118.65(13) .
C23 C22 C21 119.46(14) .
C23 C22 C27 120.54(15) .
C21 C22 C27 119.96(13) .
C22 C23 C24 122.65(16) .
C22 C23 H23 118.7 .
C24 C23 H23 118.7 .
C25 C24 C23 116.92(14) .
C25 C24 C28 121.60(16) .
C23 C24 C28 121.48(17) .
C24 C25 C26 122.93(15) .
C24 C25 H25 118.5 .
C26 C25 H25 118.5 .
C25 C26 C21 119.39(15) .
C25 C26 C29 120.70(14) .
C21 C26 C29 119.90(13) .
C22 C27 H27A 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C22 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C24 C28 H28A 109.5 .
C24 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C24 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C24 C28 H28D 109.5 .
H28A C28 H28D 141.1 .
H28B C28 H28D 56.3 .
H28C C28 H28D 56.3 .
C24 C28 H28E 109.5 .
H28A C28 H28E 56.3 .
H28B C28 H28E 141.1 .
H28C C28 H28E 56.3 .
H28D C28 H28E 109.5 .
C24 C28 H28F 109.5 .
H28A C28 H28F 56.3 .
H28B C28 H28F 56.3 .
H28C C28 H28F 141.1 .
H28D C28 H28F 109.5 .
H28E C28 H28F 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.3329(17) .
O1 Li1 1.867(3) .
O1 Li1 1.904(3) 2_556
N1 C2 1.463(2) .
N1 C1 1.471(2) .
N1 C3 1.472(2) .
N1 Li2 2.171(3) .
C1 H1A 0.98 .
C1 H1B 0.98 .
C1 H1C 0.98 .
Li1 O2 1.868(3) .
Li1 O1 1.904(3) 2_556
O2 C21 1.3437(16) .
O2 Li2 1.862(3) .
N2 C5 1.465(2) .
N2 C4 1.476(2) .
N2 C6 1.4793(19) .
N2 Li2 2.135(3) .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
Li2 N3 2.180(3) .
N3 C8 1.467(2) .
N3 C9 1.471(2) .
N3 C7 1.476(2) .
C3 C4 1.504(2) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 C7 1.509(2) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C11 C12 1.413(2) .
C11 C16 1.416(2) .
C12 C13 1.390(2) .
C12 C17 1.506(2) .
C13 C14 1.392(2) .
C13 H13 0.95 .
C14 C15 1.390(2) .
C14 C18 1.509(2) .
C15 C16 1.387(2) .
C15 H15 0.95 .
C16 C19 1.503(2) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C18 H18D 0.98 .
C18 H18E 0.98 .
C18 H18F 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C21 C22 1.409(2) .
C21 C26 1.412(2) .
C22 C23 1.391(2) .
C22 C27 1.505(2) .
C23 C24 1.392(2) .
C23 H23 0.95 .
C24 C25 1.383(2) .
C24 C28 1.515(2) .
C25 C26 1.390(2) .
C25 H25 0.95 .
C26 C29 1.497(2) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C28 H28D 0.98 .
C28 H28E 0.98 .
C28 H28F 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
