#------------------------------------------------------------------------------
#$Date: 2016-03-26 04:00:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180205 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109922.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_7109922
loop_
_publ_author_name
'Bin Chen'
'Yubin Ding'
'Xin Li'
'Weihong Zhu'
'Jonathan P. Hill'
'Katsuhiko Ariga'
'Yongshu Xie'
_publ_section_title
;
 Steric hindrance-enforced distortion as a general strategy for the design
 of fluorescence 'turn-on' cyanide probes
;
_journal_name_full               Chem.Commun.
_journal_page_first              10136
_journal_paper_doi               10.1039/c3cc46008h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C40 H38 N4'
_chemical_formula_weight         574.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.741(2)
_cell_length_b                   12.1212(11)
_cell_length_c                   11.4444(12)
_cell_measurement_temperature    298(2)
_cell_volume                     3544.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9009
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1308P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                1715
_reflns_number_total             3272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46008h.txt
_cod_data_source_block           120207c
_cod_original_sg_symbol_H-M      c2
_cod_database_code               7109922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
N1 N 0.22640(18) 0.3216(4) 0.4030(4) 0.0609(14) Uani 1 1 d . . .
N2 N 0.5325(3) -0.0479(8) 0.3577(7) 0.133(3) Uani 1 1 d . . .
N3 N 0.4750(3) 0.2778(8) 0.2437(7) 0.106(2) Uani 1 1 d . . .
N4 N 0.0000 -0.0664(12) 0.0000 0.088(2) Uani 0.661(16) 2 d SP . 1
N5 N 0.0000 0.430(3) 0.0000 0.088(2) Uani 0.274(15) 2 d SP . 2
N6 N 0.0837(11) 0.3186(18) 0.133(2) 0.123(7) Uani 0.532(9) 1 d P A 3
C1 C 0.2737(2) 0.2635(5) 0.3917(5) 0.0584(16) Uani 1 1 d . . .
C2 C 0.2706(2) 0.1609(5) 0.3325(5) 0.0597(16) Uani 1 1 d . . .
C3 C 0.2227(2) 0.1214(6) 0.2726(6) 0.0697(18) Uani 1 1 d . . .
H3 H 0.1925 0.1637 0.2723 0.084 Uiso 1 1 calc R . .
C4 C 0.2202(3) 0.0238(7) 0.2161(7) 0.085(2) Uani 1 1 d . . .
H4 H 0.1885 -0.0003 0.1770 0.102 Uiso 1 1 calc R . .
C5 C 0.2656(3) -0.0427(7) 0.2158(7) 0.088(2) Uani 1 1 d . . .
H5 H 0.2635 -0.1110 0.1787 0.105 Uiso 1 1 calc R . .
C6 C 0.3128(3) -0.0050(7) 0.2708(7) 0.088(2) Uani 1 1 d . . .
H6 H 0.3426 -0.0482 0.2693 0.106 Uiso 1 1 calc R . .
C7 C 0.3172(2) 0.0967(5) 0.3290(5) 0.0572(15) Uani 1 1 d . . .
C8 C 0.3660(2) 0.1387(5) 0.3831(5) 0.0611(16) Uani 1 1 d . . .
C9 C 0.3686(2) 0.2405(5) 0.4419(5) 0.0581(16) Uani 1 1 d . . .
C10 C 0.4150(2) 0.2836(6) 0.5079(6) 0.0700(18) Uani 1 1 d . . .
H10 H 0.4459 0.2434 0.5103 0.084 Uiso 1 1 calc R . .
C11 C 0.4156(3) 0.3806(7) 0.5670(7) 0.083(2) Uani 1 1 d . . .
H11 H 0.4467 0.4052 0.6088 0.100 Uiso 1 1 calc R . .
C12 C 0.3702(3) 0.4444(7) 0.5661(6) 0.079(2) Uani 1 1 d . . .
H12 H 0.3714 0.5120 0.6048 0.094 Uiso 1 1 calc R . .
C13 C 0.3242(2) 0.4069(6) 0.5082(6) 0.0675(17) Uani 1 1 d . . .
H13 H 0.2939 0.4487 0.5093 0.081 Uiso 1 1 calc R . .
C14 C 0.3217(2) 0.3051(5) 0.4461(5) 0.0580(15) Uani 1 1 d . . .
C15 C 0.4118(2) 0.0680(6) 0.3816(6) 0.0702(18) Uani 1 1 d . . .
H15 H 0.4092 -0.0024 0.4126 0.084 Uiso 1 1 calc R . .
C16 C 0.4572(2) 0.0917(7) 0.3412(6) 0.0707(18) Uani 1 1 d . . .
C17 C 0.4992(3) 0.0133(7) 0.3484(7) 0.088(2) Uani 1 1 d . . .
C18 C 0.4663(3) 0.1938(8) 0.2870(7) 0.078(2) Uani 1 1 d . . .
C19 C 0.2104(2) 0.4094(5) 0.3246(5) 0.0572(15) Uani 1 1 d . . .
C20 C 0.2246(2) 0.4101(6) 0.2119(6) 0.0670(17) Uani 1 1 d . . .
H20 H 0.2452 0.3534 0.1881 0.080 Uiso 1 1 calc R . .
C21 C 0.2083(3) 0.4947(6) 0.1337(6) 0.0734(19) Uani 1 1 d . . .
H21 H 0.2192 0.4942 0.0592 0.088 Uiso 1 1 calc R . .
C22 C 0.1763(3) 0.5798(6) 0.1632(5) 0.0673(17) Uani 1 1 d . B .
C23 C 0.1641(2) 0.5772(6) 0.2767(5) 0.0674(17) Uani 1 1 d . . .
H23 H 0.1434 0.6336 0.3011 0.081 Uiso 1 1 calc R . .
C24 C 0.1808(2) 0.4960(5) 0.3563(5) 0.0601(16) Uani 1 1 d . . .
H24 H 0.1719 0.4997 0.4325 0.072 Uiso 1 1 calc R . .
C25 C 0.1555(4) 0.6680(7) 0.0728(6) 0.088(2) Uani 1 1 d . . .
C26 C 0.2010(6) 0.7115(11) 0.0076(12) 0.113(5) Uani 0.87(2) 1 d P B 1
H26A H 0.1882 0.7691 -0.0459 0.169 Uiso 0.87(2) 1 calc PR B 1
H26B H 0.2145 0.6523 -0.0355 0.169 Uiso 0.87(2) 1 calc PR B 1
H26C H 0.2283 0.7400 0.0640 0.169 Uiso 0.87(2) 1 calc PR B 1
C27 C 0.1332(8) 0.7688(11) 0.1312(10) 0.116(5) Uani 0.87(2) 1 d P B 1
H27A H 0.1310 0.8301 0.0777 0.175 Uiso 0.87(2) 1 calc PR B 1
H27B H 0.1557 0.7876 0.2015 0.175 Uiso 0.87(2) 1 calc PR B 1
H27C H 0.0989 0.7517 0.1510 0.175 Uiso 0.87(2) 1 calc PR B 1
C28 C 0.1160(5) 0.6144(12) -0.0190(12) 0.129(6) Uani 0.87(2) 1 d P B 1
H28A H 0.1320 0.5526 -0.0532 0.194 Uiso 0.87(2) 1 calc PR B 1
H28B H 0.1047 0.6671 -0.0793 0.194 Uiso 0.87(2) 1 calc PR B 1
H28C H 0.0865 0.5895 0.0175 0.194 Uiso 0.87(2) 1 calc PR B 1
C26' C 0.096(3) 0.659(7) 0.072(8) 0.11(3) Uani 0.13(2) 1 d P B 2
H26D H 0.0849 0.7051 0.1326 0.159 Uiso 0.13(2) 1 calc PR B 2
H26E H 0.0868 0.5834 0.0869 0.159 Uiso 0.13(2) 1 calc PR B 2
H26F H 0.0786 0.6813 -0.0030 0.159 Uiso 0.13(2) 1 calc PR B 2
C27' C 0.170(4) 0.651(8) -0.051(7) 0.11(3) Uani 0.13(2) 1 d P B 2
H27D H 0.1641 0.7174 -0.0957 0.169 Uiso 0.13(2) 1 calc PR B 2
H27E H 0.1493 0.5923 -0.0892 0.169 Uiso 0.13(2) 1 calc PR B 2
H27F H 0.2066 0.6311 -0.0465 0.169 Uiso 0.13(2) 1 calc PR B 2
C28' C 0.177(5) 0.777(7) 0.127(7) 0.11(3) Uani 0.13(2) 1 d P B 2
H28D H 0.1511 0.8338 0.1108 0.158 Uiso 0.13(2) 1 calc PR B 2
H28E H 0.2081 0.7967 0.0946 0.158 Uiso 0.13(2) 1 calc PR B 2
H28F H 0.1847 0.7681 0.2111 0.158 Uiso 0.13(2) 1 calc PR B 2
C29 C 0.1946(2) 0.2794(6) 0.4854(5) 0.0606(16) Uani 1 1 d . . .
C30 C 0.1401(2) 0.2882(6) 0.4700(6) 0.0687(17) Uani 1 1 d . . .
H30 H 0.1232 0.3241 0.4042 0.082 Uiso 1 1 calc R . .
C31 C 0.1114(3) 0.2437(7) 0.5525(7) 0.082(2) Uani 1 1 d . . .
H31 H 0.0753 0.2527 0.5414 0.099 Uiso 1 1 calc R . .
C32 C 0.1335(3) 0.1860(6) 0.6515(7) 0.081(2) Uani 1 1 d . C .
C33 C 0.1878(3) 0.1772(6) 0.6634(6) 0.081(2) Uani 1 1 d . . .
H33 H 0.2046 0.1389 0.7275 0.097 Uiso 1 1 calc R . .
C34 C 0.2175(2) 0.2231(6) 0.5838(6) 0.0694(18) Uani 1 1 d . . .
H34 H 0.2537 0.2162 0.5963 0.083 Uiso 1 1 calc R . .
C35 C 0.1002(3) 0.1371(8) 0.7407(8) 0.102(3) Uani 1 1 d . . .
C36 C 0.1155(14) 0.014(3) 0.759(4) 0.108(10) Uani 0.44(5) 1 d P C 1
H36A H 0.1009 -0.0145 0.8262 0.161 Uiso 0.44(5) 1 calc PR C 1
H36B H 0.1529 0.0071 0.7715 0.161 Uiso 0.44(5) 1 calc PR C 1
H36C H 0.1021 -0.0277 0.6903 0.161 Uiso 0.44(5) 1 calc PR C 1
C37 C 0.117(2) 0.200(3) 0.856(4) 0.141(18) Uani 0.44(5) 1 d P C 1
H37A H 0.0864 0.2110 0.8968 0.211 Uiso 0.44(5) 1 calc PR C 1
H37B H 0.1312 0.2699 0.8391 0.211 Uiso 0.44(5) 1 calc PR C 1
H37C H 0.1422 0.1574 0.9051 0.211 Uiso 0.44(5) 1 calc PR C 1
C38 C 0.0408(12) 0.144(5) 0.705(4) 0.141(16) Uani 0.44(5) 1 d P C 1
H38A H 0.0287 0.2166 0.7216 0.211 Uiso 0.44(5) 1 calc PR C 1
H38B H 0.0235 0.0905 0.7481 0.211 Uiso 0.44(5) 1 calc PR C 1
H38C H 0.0331 0.1296 0.6220 0.211 Uiso 0.44(5) 1 calc PR C 1
C36' C 0.0771(15) 0.233(2) 0.805(2) 0.119(10) Uani 0.56(5) 1 d P C 2
H36D H 0.1015 0.2936 0.8132 0.179 Uiso 0.56(5) 1 calc PR C 2
H36E H 0.0703 0.2095 0.8820 0.179 Uiso 0.56(5) 1 calc PR C 2
H36F H 0.0450 0.2573 0.7611 0.179 Uiso 0.56(5) 1 calc PR C 2
C37' C 0.0523(14) 0.075(3) 0.675(2) 0.132(12) Uani 0.56(5) 1 d P C 2
H37D H 0.0314 0.0452 0.7312 0.198 Uiso 0.56(5) 1 calc PR C 2
H37E H 0.0644 0.0166 0.6287 0.198 Uiso 0.56(5) 1 calc PR C 2
H37F H 0.0316 0.1259 0.6242 0.198 Uiso 0.56(5) 1 calc PR C 2
C38' C 0.1314(13) 0.060(4) 0.828(4) 0.147(14) Uani 0.56(5) 1 d P C 2
H38D H 0.1078 0.0112 0.8621 0.221 Uiso 0.56(5) 1 calc PR C 2
H38E H 0.1507 0.1024 0.8897 0.221 Uiso 0.56(5) 1 calc PR C 2
H38F H 0.1552 0.0171 0.7885 0.221 Uiso 0.56(5) 1 calc PR C 2
C39 C 0.0319(12) -0.025(3) 0.065(2) 0.114(5) Uani 0.330(8) 1 d P . 1
C40 C 0.0716(19) 0.045(4) 0.124(4) 0.122(8) Uani 0.330(8) 1 d P . 1
H40A H 0.0635 0.1209 0.1044 0.183 Uiso 0.330(8) 1 calc PR . 1
H40B H 0.1049 0.0267 0.0996 0.183 Uiso 0.330(8) 1 calc PR . 1
H40C H 0.0730 0.0355 0.2076 0.183 Uiso 0.330(8) 1 calc PR . 1
C41 C 0.036(3) 0.397(7) 0.060(6) 0.114(5) Uani 0.137(7) 1 d P . 2
C42 C 0.088(6) 0.353(11) 0.105(12) 0.122(8) Uani 0.137(7) 1 d P . 2
H42A H 0.0845 0.2813 0.1379 0.183 Uiso 0.137(7) 1 calc PR . 2
H42B H 0.1048 0.4015 0.1656 0.183 Uiso 0.137(7) 1 calc PR . 2
H42C H 0.1096 0.3489 0.0423 0.183 Uiso 0.137(7) 1 calc PR . 2
C43 C 0.0840(7) 0.221(3) 0.1464(15) 0.114(5) Uani 0.532(9) 1 d P A 3
C44 C 0.0824(11) 0.102(2) 0.167(2) 0.122(8) Uani 0.532(9) 1 d P A 3
H44A H 0.0782 0.0879 0.2477 0.183 Uiso 0.532(9) 1 calc PR A 3
H44B H 0.1145 0.0688 0.1492 0.183 Uiso 0.532(9) 1 calc PR A 3
H44C H 0.0536 0.0701 0.1170 0.183 Uiso 0.532(9) 1 calc PR A 3
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 0.0000 '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 0.0000 '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
C29 N1 C19 123.0(5) .
C29 N1 C1 116.8(5) .
C19 N1 C1 119.9(5) .
C39 N4 C39 128(4) 2
C41 N5 C41 141(9) 2
C14 C1 C2 121.5(5) .
C14 C1 N1 119.8(6) .
C2 C1 N1 118.6(5) .
C1 C2 C3 121.5(6) .
C1 C2 C7 119.5(5) .
C3 C2 C7 118.9(6) .
C4 C3 C2 121.1(6) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 120.6(7) .
C3 C4 H4 119.7 .
C5 C4 H4 119.7 .
C6 C5 C4 119.4(8) .
C6 C5 H5 120.3 .
C4 C5 H5 120.3 .
C5 C6 C7 121.7(7) .
C5 C6 H6 119.1 .
C7 C6 H6 119.1 .
C6 C7 C8 122.5(6) .
C6 C7 C2 118.2(6) .
C8 C7 C2 119.3(6) .
C9 C8 C7 120.7(5) .
C9 C8 C15 122.1(6) .
C7 C8 C15 117.1(6) .
C8 C9 C10 124.1(6) .
C8 C9 C14 120.1(5) .
C10 C9 C14 115.6(6) .
C11 C10 C9 122.6(6) .
C11 C10 H10 118.7 .
C9 C10 H10 118.7 .
C10 C11 C12 121.0(7) .
C10 C11 H11 119.5 .
C12 C11 H11 119.5 .
C13 C12 C11 119.7(7) .
C13 C12 H12 120.1 .
C11 C12 H12 120.1 .
C12 C13 C14 121.1(6) .
C12 C13 H13 119.5 .
C14 C13 H13 119.5 .
C1 C14 C13 121.1(5) .
C1 C14 C9 118.9(6) .
C13 C14 C9 120.0(5) .
C16 C15 C8 128.1(7) .
C16 C15 H15 115.9 .
C8 C15 H15 115.9 .
C15 C16 C18 122.5(6) .
C15 C16 C17 121.4(7) .
C18 C16 C17 116.1(6) .
N2 C17 C16 177.9(8) .
N3 C18 C16 178.5(8) .
C24 C19 C20 117.4(6) .
C24 C19 N1 122.3(5) .
C20 C19 N1 120.4(6) .
C19 C20 C21 120.8(6) .
C19 C20 H20 119.6 .
C21 C20 H20 119.6 .
C22 C21 C20 122.2(6) .
C22 C21 H21 118.9 .
C20 C21 H21 118.9 .
C23 C22 C21 115.1(6) .
C23 C22 C25 123.5(6) .
C21 C22 C25 121.4(6) .
C24 C23 C22 123.6(6) .
C24 C23 H23 118.2 .
C22 C23 H23 118.2 .
C19 C24 C23 120.8(5) .
C19 C24 H24 119.6 .
C23 C24 H24 119.6 .
C28 C25 C27' 61(4) .
C28 C25 C28' 146(3) .
C27' C25 C28' 112(5) .
C28 C25 C27 112.8(10) .
C27' C25 C27 131(3) .
C28' C25 C27 43(4) .
C28 C25 C22 108.5(8) .
C27' C25 C22 115(3) .
C28' C25 C22 104(3) .
C27 C25 C22 112.2(6) .
C28 C25 C26' 52(3) .
C27' C25 C26' 110(5) .
C28' C25 C26' 112(5) .
C27 C25 C26' 69(4) .
C22 C25 C26' 103(3) .
C28 C25 C26 107.1(9) .
C27' C25 C26 47(4) .
C28' C25 C26 70(4) .
C27 C25 C26 106.4(9) .
C22 C25 C26 109.7(7) .
C26' C25 C26 146(3) .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C25 C28 H28A 109.5 .
C25 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C25 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C25 C26' H26D 109.5 .
C25 C26' H26E 109.5 .
H26D C26' H26E 109.5 .
C25 C26' H26F 109.5 .
H26D C26' H26F 109.5 .
H26E C26' H26F 109.5 .
C25 C27' H27D 109.5 .
C25 C27' H27E 109.5 .
H27D C27' H27E 109.5 .
C25 C27' H27F 109.5 .
H27D C27' H27F 109.5 .
H27E C27' H27F 109.5 .
C25 C28' H28D 109.5 .
C25 C28' H28E 109.5 .
H28D C28' H28E 109.5 .
C25 C28' H28F 109.5 .
H28D C28' H28F 109.5 .
H28E C28' H28F 109.5 .
C34 C29 C30 117.5(5) .
C34 C29 N1 119.7(5) .
C30 C29 N1 122.7(6) .
C31 C30 C29 119.8(6) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
C30 C31 C32 123.8(6) .
C30 C31 H31 118.1 .
C32 C31 H31 118.1 .
C33 C32 C31 115.0(6) .
C33 C32 C35 122.8(7) .
C31 C32 C35 122.2(7) .
C34 C33 C32 122.5(7) .
C34 C33 H33 118.8 .
C32 C33 H33 118.8 .
C33 C34 C29 121.4(6) .
C33 C34 H34 119.3 .
C29 C34 H34 119.3 .
C38' C35 C32 112.6(11) .
C38' C35 C38 129.4(17) .
C32 C35 C38 114.8(14) .
C38' C35 C37 70.8(19) .
C32 C35 C37 105.5(12) .
C38 C35 C37 111(2) .
C38' C35 C36' 110.6(17) .
C32 C35 C36' 107.9(9) .
C38 C35 C36' 69.9(17) .
C37 C35 C36' 45.1(15) .
C38' C35 C36 38.5(13) .
C32 C35 C36 108.0(12) .
C38 C35 C36 108(2) .
C37 C35 C36 109(2) .
C36' C35 C36 140.5(15) .
C38' C35 C37' 110.1(18) .
C32 C35 C37' 109.8(11) .
C38 C35 C37' 36.2(12) .
C37 C35 C37' 140.4(15) .
C36' C35 C37' 105.5(14) .
C36 C35 C37' 76.9(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 .
C35 C36' H36D 109.5 .
C35 C36' H36E 109.5 .
H36D C36' H36E 109.5 .
C35 C36' H36F 109.5 .
H36D C36' H36F 109.5 .
H36E C36' H36F 109.5 .
C35 C37' H37D 109.5 .
C35 C37' H37E 109.5 .
H37D C37' H37E 109.5 .
C35 C37' H37F 109.5 .
H37D C37' H37F 109.5 .
H37E C37' H37F 109.5 .
C35 C38' H38D 109.5 .
C35 C38' H38E 109.5 .
H38D C38' H38E 109.5 .
C35 C38' H38F 109.5 .
H38D C38' H38F 109.5 .
H38E C38' H38F 109.5 .
N4 C39 C40 167(3) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
N5 C41 C42 164(8) .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
N6 C43 C44 177(2) .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C29 1.418(7) .
N1 C19 1.420(8) .
N1 C1 1.426(7) .
N2 C17 1.129(9) .
N3 C18 1.165(11) .
N4 C39 1.15(3) .
N4 C39 1.15(3) 2
N5 C41 1.16(7) .
N5 C41 1.16(7) 2
N6 C43 1.19(3) .
C1 C14 1.406(8) .
C1 C2 1.414(9) .
C2 C3 1.420(9) .
C2 C7 1.434(8) .
C3 C4 1.346(10) .
C3 H3 0.9300 .
C4 C5 1.420(10) .
C4 H4 0.9300 .
C5 C6 1.377(10) .
C5 H5 0.9300 .
C6 C7 1.399(10) .
C6 H6 0.9300 .
C7 C8 1.426(9) .
C8 C9 1.403(9) .
C8 C15 1.460(9) .
C9 C10 1.432(8) .
C9 C14 1.445(8) .
C10 C11 1.356(11) .
C10 H10 0.9300 .
C11 C12 1.401(10) .
C11 H11 0.9300 .
C12 C13 1.363(9) .
C12 H12 0.9300 .
C13 C14 1.422(9) .
C13 H13 0.9300 .
C15 C16 1.339(9) .
C15 H15 0.9300 .
C16 C18 1.416(12) .
C16 C17 1.435(10) .
C19 C24 1.372(8) .
C19 C20 1.381(8) .
C20 C21 1.392(9) .
C20 H20 0.9300 .
C21 C22 1.387(9) .
C21 H21 0.9300 .
C22 C23 1.374(8) .
C22 C25 1.538(9) .
C23 C24 1.374(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C28 1.515(14) .
C25 C27' 1.53(8) .
C25 C28' 1.53(9) .
C25 C27 1.538(14) .
C25 C26' 1.54(8) .
C25 C26 1.555(14) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27' H27D 0.9600 .
C27' H27E 0.9600 .
C27' H27F 0.9600 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29 C34 1.385(9) .
C29 C30 1.397(8) .
C30 C31 1.377(9) .
C30 H30 0.9300 .
C31 C32 1.393(10) .
C31 H31 0.9300 .
C32 C33 1.392(10) .
C32 C35 1.529(10) .
C33 C34 1.375(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C38' 1.53(3) .
C35 C38 1.54(3) .
C35 C37 1.54(4) .
C35 C36' 1.54(3) .
C35 C36 1.55(3) .
C35 C37' 1.56(3) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C36' H36D 0.9600 .
C36' H36E 0.9600 .
C36' H36F 0.9600 .
C37' H37D 0.9600 .
C37' H37E 0.9600 .
C37' H37F 0.9600 .
C38' H38D 0.9600 .
C38' H38E 0.9600 .
C38' H38F 0.9600 .
C39 C40 1.43(5) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.47(15) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C44 1.47(4) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
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
_geom_torsion_site_symmetry_1
C29 N1 C1 C14 -101.8(6) .
C19 N1 C1 C14 85.0(7) .
C29 N1 C1 C2 73.9(7) .
C19 N1 C1 C2 -99.3(6) .
C14 C1 C2 C3 -176.8(6) .
N1 C1 C2 C3 7.6(8) .
C14 C1 C2 C7 0.9(8) .
N1 C1 C2 C7 -174.7(5) .
C1 C2 C3 C4 179.8(6) .
C7 C2 C3 C4 2.0(9) .
C2 C3 C4 C5 0.4(11) .
C3 C4 C5 C6 -1.9(11) .
C4 C5 C6 C7 1.0(11) .
C5 C6 C7 C8 -177.8(7) .
C5 C6 C7 C2 1.3(9) .
C1 C2 C7 C6 179.4(6) .
C3 C2 C7 C6 -2.8(8) .
C1 C2 C7 C8 -1.4(8) .
C3 C2 C7 C8 176.4(6) .
C6 C7 C8 C9 -179.2(6) .
C2 C7 C8 C9 1.6(8) .
C6 C7 C8 C15 -3.5(9) .
C2 C7 C8 C15 177.4(5) .
C7 C8 C9 C10 173.8(6) .
C15 C8 C9 C10 -1.8(9) .
C7 C8 C9 C14 -1.3(8) .
C15 C8 C9 C14 -176.8(6) .
C8 C9 C10 C11 -177.7(6) .
C14 C9 C10 C11 -2.4(9) .
C9 C10 C11 C12 -0.1(11) .
C10 C11 C12 C13 2.2(11) .
C11 C12 C13 C14 -1.5(10) .
C2 C1 C14 C13 -178.3(6) .
N1 C1 C14 C13 -2.7(8) .
C2 C1 C14 C9 -0.6(8) .
N1 C1 C14 C9 175.0(5) .
C12 C13 C14 C1 176.5(6) .
C12 C13 C14 C9 -1.2(9) .
C8 C9 C14 C1 0.7(8) .
C10 C9 C14 C1 -174.7(5) .
C8 C9 C14 C13 178.5(6) .
C10 C9 C14 C13 3.0(8) .
C9 C8 C15 C16 -58.9(9) .
C7 C8 C15 C16 125.4(7) .
C8 C15 C16 C18 -2.7(11) .
C8 C15 C16 C17 178.6(7) .
C15 C16 C17 N2 -74(25) .
C18 C16 C17 N2 107(25) .
C15 C16 C18 N3 142(33) .
C17 C16 C18 N3 -40(34) .
C29 N1 C19 C24 35.8(8) .
C1 N1 C19 C24 -151.5(6) .
C29 N1 C19 C20 -144.2(6) .
C1 N1 C19 C20 28.6(8) .
C24 C19 C20 C21 -1.2(9) .
N1 C19 C20 C21 178.8(6) .
C19 C20 C21 C22 -1.8(10) .
C20 C21 C22 C23 3.1(10) .
C20 C21 C22 C25 -175.6(7) .
C21 C22 C23 C24 -1.5(9) .
C25 C22 C23 C24 177.1(7) .
C20 C19 C24 C23 2.8(9) .
N1 C19 C24 C23 -177.2(6) .
C22 C23 C24 C19 -1.5(10) .
C23 C22 C25 C28 -109.2(10) .
C21 C22 C25 C28 69.4(11) .
C23 C22 C25 C27' -175(5) .
C21 C22 C25 C27' 3(5) .
C23 C22 C25 C28' 61(5) .
C21 C22 C25 C28' -120(5) .
C23 C22 C25 C27 16.2(13) .
C21 C22 C25 C27 -165.3(10) .
C23 C22 C25 C26' -56(4) .
C21 C22 C25 C26' 123(4) .
C23 C22 C25 C26 134.2(9) .
C21 C22 C25 C26 -47.3(11) .
C19 N1 C29 C34 -157.8(6) .
C1 N1 C29 C34 29.2(8) .
C19 N1 C29 C30 24.7(9) .
C1 N1 C29 C30 -148.3(7) .
C34 C29 C30 C31 1.3(10) .
N1 C29 C30 C31 178.9(6) .
C29 C30 C31 C32 -2.0(11) .
C30 C31 C32 C33 1.0(11) .
C30 C31 C32 C35 -179.6(8) .
C31 C32 C33 C34 0.6(11) .
C35 C32 C33 C34 -178.8(8) .
C32 C33 C34 C29 -1.2(12) .
C30 C29 C34 C33 0.2(11) .
N1 C29 C34 C33 -177.5(6) .
C33 C32 C35 C38' -11(3) .
C31 C32 C35 C38' 169(3) .
C33 C32 C35 C38 -173(3) .
C31 C32 C35 C38 7(3) .
C33 C32 C35 C37 64(3) .
C31 C32 C35 C37 -116(3) .
C33 C32 C35 C36' 111.0(18) .
C31 C32 C35 C36' -68(2) .
C33 C32 C35 C36 -52(2) .
C31 C32 C35 C36 128(2) .
C33 C32 C35 C37' -134(2) .
C31 C32 C35 C37' 46(2) .
C39 N4 C39 C40 -36(14) 2
C41 N5 C41 C42 82(33) 2
