#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020087.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_7020087
loop_
_publ_author_name
'de Bettencourt-Dias, Ana'
'Bauer, Sebastian'
'Viswanathan, Subha'
'Maull, Brandi C.'
'Ako, Ayuk M.'
_publ_section_title
;
 Unusual nitro-coordination of europium(iii) and terbium(iii) with
 pyridinyl ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11212
_journal_page_last               11218
_journal_paper_doi               10.1039/c2dt31308a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C44 H42 Eu2 F12 N12 O18 S4'
_chemical_formula_weight         1687.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.94(3)
_cell_angle_beta                 97.49(3)
_cell_angle_gamma                91.42(3)
_cell_formula_units_Z            1
_cell_length_a                   11.067(2)
_cell_length_b                   11.633(2)
_cell_length_c                   12.772(3)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.68
_cell_volume                     1518.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEX CCD detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16104
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+1.1033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                6666
_reflns_number_total             6942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31308a.txt
_cod_data_source_block           aa0016b_nomerge_p1_040507
_cod_original_cell_volume        1518.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020087
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.596765(9) 0.107205(9) 0.137549(8) 0.01072(4) Uani 1 1 d . . .
S3 S 0.36119(5) 0.34262(5) 0.21919(5) 0.01531(11) Uani 1 1 d . . .
S6 S 0.74225(5) -0.11615(5) 0.25293(5) 0.01513(11) Uani 1 1 d . . .
F1 F 0.34358(15) 0.38267(15) 0.43172(12) 0.0328(4) Uani 1 1 d . . .
F2 F 0.17842(14) 0.40552(15) 0.33448(14) 0.0334(4) Uani 1 1 d . . .
F3 F 0.23357(16) 0.22286(14) 0.31243(15) 0.0363(4) Uani 1 1 d . . .
F6 F 0.80500(16) 0.03270(15) 0.46478(13) 0.0353(4) Uani 1 1 d . . .
F7 F 0.85807(18) -0.15172(16) 0.42923(14) 0.0403(4) Uani 1 1 d . . .
F8 F 0.95607(15) -0.0275(2) 0.37351(16) 0.0460(5) Uani 1 1 d . . .
O1 O 0.34052(16) -0.04476(17) 0.32205(15) 0.0273(4) Uani 1 1 d . . .
O2 O 0.43743(14) -0.00961(14) 0.19894(13) 0.0169(3) Uani 1 1 d . . .
O5 O 0.42806(14) 0.08301(13) 0.00141(13) 0.0144(3) Uani 1 1 d . . .
O7 O 0.80015(16) -0.21797(15) 0.18225(15) 0.0234(4) Uani 1 1 d . . .
O8 O 0.74424(14) -0.00837(14) 0.22014(13) 0.0175(3) Uani 1 1 d . . .
O9 O 0.62730(16) -0.14463(16) 0.28321(15) 0.0238(4) Uani 1 1 d . . .
O13 O 0.45807(14) 0.26401(14) 0.23185(13) 0.0180(3) Uani 1 1 d . . .
O14 O 0.27656(15) 0.28985(16) 0.11602(14) 0.0234(4) Uani 1 1 d . . .
O17 O 0.40180(17) 0.47029(15) 0.25185(15) 0.0252(4) Uani 1 1 d . . .
N1 N 0.62762(17) 0.29957(16) 0.08478(16) 0.0152(4) Uani 1 1 d . . .
N2 N 0.58925(17) 0.15608(16) 0.35485(15) 0.0144(4) Uani 1 1 d . . .
N3 N 0.80019(17) 0.11101(17) 0.06021(16) 0.0156(4) Uani 1 1 d . . .
N7 N 0.76480(17) 0.28020(17) 0.28200(15) 0.0144(4) Uani 1 1 d . . .
N9 N 0.41894(17) 0.01172(17) 0.29703(16) 0.0168(4) Uani 1 1 d . . .
C1 C 0.6636(2) 0.2467(2) 0.43427(18) 0.0160(4) Uani 1 1 d . . .
C2 C 0.4963(2) 0.1121(2) 0.38914(19) 0.0161(4) Uani 1 1 d . . .
C3 C 0.4668(2) 0.1509(2) 0.4969(2) 0.0207(5) Uani 1 1 d . . .
H3 H 0.3995 0.1135 0.5153 0.025 Uiso 1 1 calc R . .
C4 C 0.5418(2) 0.2484(2) 0.5774(2) 0.0244(5) Uani 1 1 d . . .
H4 H 0.5252 0.2818 0.6532 0.029 Uiso 1 1 calc R . .
C5 C 0.6410(2) 0.2965(2) 0.54644(19) 0.0204(5) Uani 1 1 d . . .
H5 H 0.6933 0.3628 0.6009 0.024 Uiso 1 1 calc R . .
C6 C 0.8885(2) 0.2012(2) 0.1195(2) 0.0169(4) Uani 1 1 d . . .
C7 C 0.9875(2) 0.2261(2) 0.0725(2) 0.0227(5) Uani 1 1 d . . .
H7 H 1.0465 0.2924 0.1155 0.027 Uiso 1 1 calc R . .
C8 C 0.9995(2) 0.1534(3) -0.0374(2) 0.0268(5) Uani 1 1 d . . .
H8 H 1.0675 0.1679 -0.0705 0.032 Uiso 1 1 calc R . .
C9 C 0.9108(2) 0.0594(2) -0.0981(2) 0.0244(5) Uani 1 1 d . . .
H9 H 0.9169 0.0077 -0.1737 0.029 Uiso 1 1 calc R . .
C14 C 0.8125(2) 0.0417(2) -0.04679(19) 0.0185(4) Uani 1 1 d . . .
H14 H 0.7511 -0.0224 -0.0893 0.022 Uiso 1 1 calc R . .
C15 C 0.6893(2) 0.4017(2) 0.16419(19) 0.0164(4) Uani 1 1 d . . .
C16 C 0.7183(2) 0.5058(2) 0.1411(2) 0.0217(5) Uani 1 1 d . . .
H16 H 0.7620 0.5763 0.1986 0.026 Uiso 1 1 calc R . .
C17 C 0.6828(2) 0.5058(2) 0.0326(2) 0.0251(5) Uani 1 1 d . . .
H17 H 0.7019 0.5760 0.0147 0.030 Uiso 1 1 calc R . .
C18 C 0.5932(2) 0.3008(2) -0.0192(2) 0.0185(4) Uani 1 1 d . . .
H18 H 0.5493 0.2296 -0.0754 0.022 Uiso 1 1 calc R . .
C27 C 0.6192(2) 0.4020(2) -0.0484(2) 0.0229(5) Uani 1 1 d . . .
H27 H 0.5936 0.3996 -0.1231 0.028 Uiso 1 1 calc R . .
C29 C 0.7788(2) 0.2847(2) 0.40060(19) 0.0175(4) Uani 1 1 d . . .
H29A H 0.8073 0.3698 0.4523 0.021 Uiso 1 1 calc R . .
H29B H 0.8426 0.2298 0.4106 0.021 Uiso 1 1 calc R . .
C31 C 0.7205(2) 0.39996(19) 0.28193(19) 0.0170(4) Uani 1 1 d . . .
H31A H 0.7845 0.4670 0.3258 0.020 Uiso 1 1 calc R . .
H31B H 0.6471 0.4163 0.3202 0.020 Uiso 1 1 calc R . .
C33 C 0.2749(2) 0.3384(2) 0.3304(2) 0.0220(5) Uani 1 1 d . . .
C36 C 0.8459(2) -0.0628(2) 0.3873(2) 0.0251(5) Uani 1 1 d . . .
C38 C 0.8871(2) 0.2645(2) 0.2446(2) 0.0190(5) Uani 1 1 d . . .
H38A H 0.9337 0.2168 0.2845 0.023 Uiso 1 1 calc R . .
H38B H 0.9310 0.3471 0.2695 0.023 Uiso 1 1 calc R . .
N11 N 0.0051(3) 0.6034(3) 0.3534(3) 0.0507(7) Uani 1 1 d . A .
C41 C 0.0433(3) 0.6318(4) 0.2889(4) 0.0530(9) Uani 1 1 d . . .
C42 C 0.0959(14) 0.696(2) 0.2288(19) 0.060(5) Uani 0.44(5) 1 d P A 1
H42A H 0.0326 0.7071 0.1727 0.072 Uiso 0.44(5) 1 calc PR A 1
H42B H 0.1595 0.6486 0.1901 0.072 Uiso 0.44(5) 1 calc PR A 1
H42C H 0.1320 0.7770 0.2819 0.072 Uiso 0.44(5) 1 calc PR A 1
C43 C 0.087(2) 0.641(5) 0.183(4) 0.135(11) Uani 0.56(5) 1 d P A 2
H43A H 0.1280 0.5675 0.1450 0.162 Uiso 0.56(5) 1 calc PR A 2
H43B H 0.1433 0.7147 0.2045 0.162 Uiso 0.56(5) 1 calc PR A 2
H43C H 0.0159 0.6475 0.1306 0.162 Uiso 0.56(5) 1 calc PR A 2
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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_1
_geom_angle_site_symmetry_3
O5 Eu1 O5 66.84(7) 2_655 .
O5 Eu1 O13 135.48(6) 2_655 .
O5 Eu1 O13 74.58(6) . .
O5 Eu1 O8 78.51(6) 2_655 .
O5 Eu1 O8 143.47(5) . .
O13 Eu1 O8 129.61(5) . .
O5 Eu1 O2 76.37(6) 2_655 .
O5 Eu1 O2 77.73(6) . .
O13 Eu1 O2 74.47(5) . .
O8 Eu1 O2 83.40(5) . .
O5 Eu1 N3 81.23(7) 2_655 .
O5 Eu1 N3 112.46(6) . .
O13 Eu1 N3 135.71(6) . .
O8 Eu1 N3 71.42(6) . .
O2 Eu1 N3 149.13(5) . .
O5 Eu1 N1 119.32(6) 2_655 .
O5 Eu1 N1 77.98(6) . .
O13 Eu1 N1 70.90(6) . .
O8 Eu1 N1 131.84(6) . .
O2 Eu1 N1 141.79(6) . .
N3 Eu1 N1 68.43(6) . .
O5 Eu1 N2 126.03(6) 2_655 .
O5 Eu1 N2 125.09(6) . .
O13 Eu1 N2 62.34(6) . .
O8 Eu1 N2 67.36(6) . .
O2 Eu1 N2 59.77(6) . .
N3 Eu1 N2 121.96(6) . .
N1 Eu1 N2 114.61(6) . .
O5 Eu1 N7 143.50(6) 2_655 .
O5 Eu1 N7 141.15(6) . .
O13 Eu1 N7 81.03(6) . .
O8 Eu1 N7 74.99(6) . .
O2 Eu1 N7 124.09(6) . .
N3 Eu1 N7 66.84(6) . .
N1 Eu1 N7 65.56(6) . .
N2 Eu1 N7 64.32(6) . .
O5 Eu1 Eu1 33.79(4) 2_655 2_655
O5 Eu1 Eu1 33.04(4) . 2_655
O13 Eu1 Eu1 105.19(5) . 2_655
O8 Eu1 Eu1 111.59(4) . 2_655
O2 Eu1 Eu1 74.44(4) . 2_655
N3 Eu1 Eu1 98.09(5) . 2_655
N1 Eu1 Eu1 99.47(5) . 2_655
N2 Eu1 Eu1 134.16(4) . 2_655
N7 Eu1 Eu1 161.42(4) . 2_655
O17 S3 O14 116.59(11) . .
O17 S3 O13 114.17(11) . .
O14 S3 O13 114.04(10) . .
O17 S3 C33 104.42(11) . .
O14 S3 C33 104.71(11) . .
O13 S3 C33 100.41(10) . .
O7 S6 O9 116.74(11) . .
O7 S6 O8 113.94(10) . .
O9 S6 O8 114.15(10) . .
O7 S6 C36 103.42(12) . .
O9 S6 C36 103.81(12) . .
O8 S6 C36 102.35(11) . .
N9 O2 Eu1 125.99(13) . .
Eu1 O5 Eu1 113.16(7) 2_655 .
S6 O8 Eu1 138.47(10) . .
S3 O13 Eu1 147.37(10) . .
C18 N1 C15 118.11(19) . .
C18 N1 Eu1 123.52(14) . .
C15 N1 Eu1 118.20(14) . .
C2 N2 C1 116.55(19) . .
C2 N2 Eu1 121.26(14) . .
C1 N2 Eu1 120.59(14) . .
C14 N3 C6 117.7(2) . .
C14 N3 Eu1 121.74(15) . .
C6 N3 Eu1 119.28(15) . .
C29 N7 C38 107.78(17) . .
C29 N7 C31 107.57(17) . .
C38 N7 C31 110.07(17) . .
C29 N7 Eu1 114.48(13) . .
C38 N7 Eu1 111.54(13) . .
C31 N7 Eu1 105.28(13) . .
O1 N9 O2 123.7(2) . .
O1 N9 C2 118.37(19) . .
O2 N9 C2 117.91(18) . .
N2 C1 C5 121.6(2) . .
N2 C1 C29 117.07(19) . .
C5 C1 C29 121.0(2) . .
N2 C2 C3 127.1(2) . .
N2 C2 N9 113.44(19) . .
C3 C2 N9 119.5(2) . .
C2 C3 C4 115.7(2) . .
C2 C3 H3 122.1 . .
C4 C3 H3 122.1 . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C1 119.4(2) . .
C4 C5 H5 120.3 . .
C1 C5 H5 120.3 . .
N3 C6 C7 122.3(2) . .
N3 C6 C38 117.90(19) . .
C7 C6 C38 119.3(2) . .
C8 C7 C6 119.4(2) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C9 C8 C7 118.8(2) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C14 118.8(2) . .
C8 C9 H9 120.6 . .
C14 C9 H9 120.6 . .
N3 C14 C9 123.1(2) . .
N3 C14 H14 118.5 . .
C9 C14 H14 118.5 . .
N1 C15 C16 122.3(2) . .
N1 C15 C31 116.81(19) . .
C16 C15 C31 120.8(2) . .
C15 C16 C17 119.1(2) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C27 C17 C16 118.8(2) . .
C27 C17 H17 120.6 . .
C16 C17 H17 120.6 . .
N1 C18 C27 122.7(2) . .
N1 C18 H18 118.6 . .
C27 C18 H18 118.6 . .
C17 C27 C18 119.0(2) . .
C17 C27 H27 120.5 . .
C18 C27 H27 120.5 . .
N7 C29 C1 114.07(18) . .
N7 C29 H29A 108.7 . .
C1 C29 H29A 108.7 . .
N7 C29 H29B 108.7 . .
C1 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N7 C31 C15 112.66(18) . .
N7 C31 H31A 109.1 . .
C15 C31 H31A 109.1 . .
N7 C31 H31B 109.1 . .
C15 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
F1 C33 F2 107.7(2) . .
F1 C33 F3 107.8(2) . .
F2 C33 F3 107.6(2) . .
F1 C33 S3 111.33(17) . .
F2 C33 S3 111.19(17) . .
F3 C33 S3 111.09(17) . .
F7 C36 F8 108.2(2) . .
F7 C36 F6 107.4(2) . .
F8 C36 F6 107.8(2) . .
F7 C36 S6 110.90(18) . .
F8 C36 S6 110.77(18) . .
F6 C36 S6 111.63(17) . .
N7 C38 C6 116.44(18) . .
N7 C38 H38A 108.2 . .
C6 C38 H38A 108.2 . .
N7 C38 H38B 108.2 . .
C6 C38 H38B 108.2 . .
H38A C38 H38B 107.3 . .
N11 C41 C42 166.1(11) . .
N11 C41 C43 167(2) . .
C42 C41 C43 26.7(17) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.2710(17) 2_655
Eu1 O5 2.3165(17) .
Eu1 O13 2.4869(17) .
Eu1 O8 2.5016(17) .
Eu1 O2 2.5641(17) .
Eu1 N3 2.5791(19) .
Eu1 N1 2.5843(18) .
Eu1 N2 2.6396(19) .
Eu1 N7 2.679(2) .
Eu1 Eu1 3.8292(18) 2_655
S3 O17 1.4342(17) .
S3 O14 1.4360(19) .
S3 O13 1.4563(16) .
S3 C33 1.826(2) .
S6 O7 1.4327(18) .
S6 O9 1.4410(17) .
S6 O8 1.4575(16) .
S6 C36 1.827(3) .
F1 C33 1.328(3) .
F2 C33 1.334(3) .
F3 C33 1.338(3) .
F6 C36 1.332(3) .
F7 C36 1.326(3) .
F8 C36 1.330(3) .
O1 N9 1.217(2) .
O2 N9 1.233(2) .
O5 Eu1 2.2710(17) 2_655
N1 C18 1.338(3) .
N1 C15 1.350(3) .
N2 C2 1.328(3) .
N2 C1 1.339(3) .
N3 C14 1.343(3) .
N3 C6 1.348(3) .
N7 C29 1.484(3) .
N7 C38 1.487(3) .
N7 C31 1.488(3) .
N9 C2 1.479(3) .
C1 C5 1.399(3) .
C1 C29 1.502(3) .
C2 C3 1.373(3) .
C3 C4 1.389(4) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.387(3) .
C6 C38 1.504(3) .
C7 C8 1.381(4) .
C7 H7 0.9500 .
C8 C9 1.380(4) .
C8 H8 0.9500 .
C9 C14 1.388(3) .
C9 H9 0.9500 .
C14 H14 0.9500 .
C15 C16 1.385(3) .
C15 C31 1.506(3) .
C16 C17 1.390(3) .
C16 H16 0.9500 .
C17 C27 1.378(4) .
C17 H17 0.9500 .
C18 C27 1.390(3) .
C18 H18 0.9500 .
C27 H27 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
N11 C41 1.115(5) .
C41 C42 1.41(2) .
C41 C43 1.54(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
