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#$Date: 2016-03-25 14:09:30 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179882 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/78/7017877.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_7017877
loop_
_publ_author_name
'Ross, Tamsyn M.'
'Moubaraki, Boujemaa'
'Neville, Suzanne M.'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Polymorphism and spin crossover in mononuclear Fe(II) species containing
 new dipyridylamino-substituted s-triazine ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1512
_journal_page_last               1523
_journal_paper_doi               10.1039/c1dt11597a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C84 H72 Fe N18 S2)'
_chemical_formula_sum            'C84 H72 Fe N18 S2'
_chemical_formula_weight         1453.57
_chemical_name_common            trans-[Fe(II)(NCS)2(DDB)2]
_chemical_name_systematic
;
trans-[Fe(II)(NCS)2(DDB)2]
;
_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                98.439(2)
_cell_angle_beta                 92.244(3)
_cell_angle_gamma                119.120(10)
_cell_formula_units_Z            1
_cell_length_a                   10.252(4)
_cell_length_b                   10.404(2)
_cell_length_c                   20.070(3)
_cell_measurement_reflns_used    20008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      1.13
_cell_volume                     1834.7(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77371
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.9997
_exptl_absorpt_correction_T_min  0.9841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5339
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+46.1619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3049
_refine_ls_wR_factor_ref         0.3111
_reflns_number_gt                4415
_reflns_number_total             5339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11597a.txt
_cod_data_source_block           2
_cod_original_cell_volume        1834.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017877
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
Fe1 Fe 0.0000 0.0000 0.0000 0.0069(5) Uani 1 2 d SU
S1 S -0.3827(3) -0.1350(3) 0.14552(12) 0.0167(7) Uani 1 1 d .
N1 N -0.1549(9) -0.0446(9) 0.0602(4) 0.0127(18) Uani 1 1 d U
N9 N -0.1240(10) -0.0286(9) 0.3232(4) 0.018(2) Uani 1 1 d .
C1 C -0.2493(12) -0.0831(10) 0.0962(5) 0.014(2) Uani 1 1 d .
C4 C 0.3500(13) 0.0310(11) 0.1769(5) 0.020(2) Uani 1 1 d .
H4 H 0.4187 0.0357 0.2116 0.024 Uiso 1 1 calc R
N6 N -0.0040(9) 0.0812(8) 0.2360(4) 0.0128(18) Uani 1 1 d .
C5 C 0.2762(12) 0.1106(11) 0.1884(5) 0.018(2) Uani 1 1 d .
H5 H 0.2918 0.1705 0.2317 0.022 Uiso 1 1 calc R
C18 C -0.4455(12) 0.2402(11) 0.0551(5) 0.019(2) Uani 1 1 d .
H18 H -0.4810 0.1495 0.0232 0.023 Uiso 1 1 calc R
N8 N -0.1935(9) 0.3436(8) 0.2560(4) 0.0135(18) Uani 1 1 d .
N3 N 0.1061(9) 0.1909(9) 0.1447(4) 0.0123(17) Uani 1 1 d U
C36 C -0.0552(13) -0.1233(10) 0.3124(5) 0.020(2) Uani 1 1 d .
H36A H -0.0665 -0.1603 0.2630 0.024 Uiso 1 1 calc R
H36B H -0.1116 -0.2116 0.3338 0.024 Uiso 1 1 calc R
N5 N -0.0469(10) 0.2671(8) 0.1989(4) 0.0150(19) Uani 1 1 d .
C15 C -0.1578(12) 0.4602(10) 0.2141(5) 0.014(2) Uani 1 1 d .
H15A H -0.0633 0.4822 0.1948 0.016 Uiso 1 1 calc R
H15B H -0.1410 0.5534 0.2435 0.016 Uiso 1 1 calc R
N4 N 0.0850(9) 0.2205(8) 0.0308(4) 0.0112(17) Uani 1 1 d .
N7 N -0.1597(10) 0.1605(9) 0.2944(4) 0.0144(18) Uani 1 1 d .
C13 C -0.0957(11) 0.0755(10) 0.2834(5) 0.013(2) Uani 1 1 d .
C37 C 0.1118(12) -0.0473(12) 0.3404(5) 0.020(2) Uani 1 1 d .
C16 C -0.2823(11) 0.4126(10) 0.1566(5) 0.012(2) Uani 1 1 d .
N2 N 0.1433(9) 0.0146(9) 0.0733(4) 0.0131(18) Uani 1 1 d U
C17 C -0.3359(12) 0.2790(10) 0.1089(5) 0.016(2) Uani 1 1 d .
H17 H -0.2967 0.2143 0.1136 0.019 Uiso 1 1 calc R
C2 C 0.2217(11) -0.0598(10) 0.0632(5) 0.012(2) Uani 1 1 d .
H2 H 0.2068 -0.1168 0.0191 0.014 Uiso 1 1 calc R
C3 C 0.3208(11) -0.0585(10) 0.1117(5) 0.012(2) Uani 1 1 d .
H3 H 0.3686 -0.1164 0.1019 0.015 Uiso 1 1 calc R
C38 C 0.1956(12) 0.1002(11) 0.3745(5) 0.020(2) Uani 1 1 d .
H38 H 0.1489 0.1597 0.3815 0.024 Uiso 1 1 calc R
C14 C -0.1322(12) 0.2548(10) 0.2497(5) 0.013(2) Uani 1 1 d .
C39 C 0.3455(14) 0.1617(14) 0.3982(6) 0.032(3) Uani 1 1 d .
H39 H 0.4011 0.2632 0.4211 0.038 Uiso 1 1 calc R
C6 C 0.1768(10) 0.1023(9) 0.1352(5) 0.0089(19) Uani 1 1 d .
C23 C -0.2037(12) 0.4661(11) 0.3710(5) 0.015(2) Uani 1 1 d .
C22 C -0.2907(12) 0.3418(11) 0.3085(5) 0.016(2) Uani 1 1 d .
H22A H -0.3368 0.2433 0.3227 0.020 Uiso 1 1 calc R
H22B H -0.3731 0.3543 0.2889 0.020 Uiso 1 1 calc R
C12 C 0.0139(11) 0.1808(10) 0.1966(5) 0.012(2) Uani 1 1 d .
C42 C 0.1821(16) -0.1328(14) 0.3301(7) 0.037(3) Uani 1 1 d .
H42 H 0.1274 -0.2340 0.3068 0.044 Uiso 1 1 calc R
C7 C 0.1187(11) 0.2829(10) 0.0963(5) 0.011(2) Uani 1 1 d .
C21 C -0.3414(12) 0.5064(11) 0.1483(5) 0.019(2) Uani 1 1 d .
H21 H -0.3055 0.5984 0.1793 0.023 Uiso 1 1 calc R
C29 C -0.2185(12) -0.0462(11) 0.3782(5) 0.016(2) Uani 1 1 d .
H29A H -0.2391 0.0381 0.3852 0.020 Uiso 1 1 calc R
H29B H -0.1618 -0.0402 0.4207 0.020 Uiso 1 1 calc R
C30 C -0.3667(13) -0.1923(12) 0.3646(5) 0.018(2) Uani 1 1 d .
C9 C 0.1899(12) 0.5256(11) 0.0705(5) 0.016(2) Uani 1 1 d U
H9 H 0.2226 0.6291 0.0841 0.019 Uiso 1 1 calc R
C24 C -0.2775(13) 0.5313(11) 0.4071(5) 0.020(2) Uani 1 1 d .
H24 H -0.3791 0.5013 0.3924 0.024 Uiso 1 1 calc R
C8 C 0.1740(11) 0.4357(11) 0.1187(5) 0.014(2) Uani 1 1 d U
H8 H 0.2003 0.4781 0.1658 0.017 Uiso 1 1 calc R
C10 C 0.1566(11) 0.4588(11) 0.0022(5) 0.014(2) Uani 1 1 d U
H10 H 0.1685 0.5170 -0.0318 0.016 Uiso 1 1 calc R
C34 C -0.5591(15) -0.4199(14) 0.2912(7) 0.034(3) Uani 1 1 d .
H34 H -0.5952 -0.4830 0.2476 0.041 Uiso 1 1 calc R
C20 C -0.4528(12) 0.4647(11) 0.0945(5) 0.020(2) Uani 1 1 d .
H20 H -0.4946 0.5274 0.0900 0.024 Uiso 1 1 calc R
C35 C -0.4245(12) -0.2862(12) 0.3004(5) 0.021(2) Uani 1 1 d .
H35 H -0.3704 -0.2574 0.2628 0.025 Uiso 1 1 calc R
C25 C -0.1995(15) 0.6408(13) 0.4649(6) 0.029(3) Uani 1 1 d .
H25 H -0.2499 0.6843 0.4898 0.035 Uiso 1 1 calc R
C19 C -0.5032(12) 0.3348(12) 0.0480(5) 0.024(3) Uani 1 1 d .
H19 H -0.5774 0.3093 0.0110 0.029 Uiso 1 1 calc R
C11 C 0.1067(11) 0.3095(10) -0.0156(5) 0.013(2) Uani 1 1 d U
H11 H 0.0861 0.2657 -0.0625 0.015 Uiso 1 1 calc R
C26 C -0.0530(15) 0.6876(15) 0.4869(7) 0.037(3) Uani 1 1 d U
H26 H -0.0021 0.7621 0.5267 0.044 Uiso 1 1 calc R
C40 C 0.4163(15) 0.0765(16) 0.3890(6) 0.039(3) Uani 1 1 d .
H40 H 0.5191 0.1179 0.4062 0.047 Uiso 1 1 calc R
C27 C 0.020(2) 0.6251(18) 0.4506(8) 0.056(4) Uani 1 1 d U
H27 H 0.1227 0.6596 0.4647 0.068 Uiso 1 1 calc R
C28 C -0.0551(16) 0.5114(15) 0.3932(7) 0.040(3) Uani 1 1 d U
H28 H -0.0048 0.4660 0.3697 0.047 Uiso 1 1 calc R
C41 C 0.3342(18) -0.0677(18) 0.3547(8) 0.049(4) Uani 1 1 d .
H41 H 0.3822 -0.1260 0.3473 0.059 Uiso 1 1 calc R
C31 C -0.4521(14) -0.2374(13) 0.4187(6) 0.027(3) Uani 1 1 d .
H31 H -0.4159 -0.1763 0.4627 0.033 Uiso 1 1 calc R
C32 C -0.5873(14) -0.3692(15) 0.4081(7) 0.037(3) Uani 1 1 d .
H32 H -0.6450 -0.3973 0.4447 0.044 Uiso 1 1 calc R
C33 C -0.6410(14) -0.4626(14) 0.3439(7) 0.037(3) Uani 1 1 d .
H33 H -0.7334 -0.5547 0.3371 0.044 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 0.0000 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N1 180.0(8) . 2
N1 Fe1 N2 88.8(3) . 2
N1 Fe1 N2 91.2(3) 2 2
N1 Fe1 N2 91.2(3) . .
N1 Fe1 N2 88.8(3) 2 .
N2 Fe1 N2 180.0(5) 2 .
N1 Fe1 N4 88.6(3) . 2
N1 Fe1 N4 91.4(3) 2 2
N2 Fe1 N4 86.5(3) 2 2
N2 Fe1 N4 93.5(3) . 2
N1 Fe1 N4 91.4(3) . .
N1 Fe1 N4 88.6(3) 2 .
N2 Fe1 N4 93.5(3) 2 .
N2 Fe1 N4 86.5(3) . .
N4 Fe1 N4 180.0(2) 2 .
C1 N1 Fe1 174.4(7) . .
C13 N9 C36 119.3(8) . .
C13 N9 C29 122.1(9) . .
C36 N9 C29 118.6(8) . .
N1 C1 S1 178.7(9) . .
C5 C4 C3 118.1(10) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C12 N6 C13 112.6(8) . .
C4 C5 C6 119.2(9) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C17 C18 C19 119.7(9) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C14 N8 C22 122.9(8) . .
C14 N8 C15 122.1(8) . .
C22 N8 C15 114.8(8) . .
C12 N3 C6 122.3(8) . .
C12 N3 C7 119.3(8) . .
C6 N3 C7 118.1(8) . .
N9 C36 C37 115.4(8) . .
N9 C36 H36A 108.4 . .
C37 C36 H36A 108.4 . .
N9 C36 H36B 108.4 . .
C37 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
C12 N5 C14 113.7(8) . .
N8 C15 C16 112.5(8) . .
N8 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
N8 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C7 N4 C11 118.5(8) . .
C7 N4 Fe1 121.5(6) . .
C11 N4 Fe1 120.0(6) . .
C13 N7 C14 113.9(8) . .
N7 C13 N6 126.4(9) . .
N7 C13 N9 118.1(9) . .
N6 C13 N9 115.5(9) . .
C38 C37 C42 118.7(11) . .
C38 C37 C36 124.1(10) . .
C42 C37 C36 117.2(10) . .
C21 C16 C17 118.4(9) . .
C21 C16 C15 119.9(8) . .
C17 C16 C15 121.6(9) . .
C6 N2 C2 115.0(8) . .
C6 N2 Fe1 123.7(6) . .
C2 N2 Fe1 121.2(6) . .
C18 C17 C16 120.9(9) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
N2 C2 C3 124.9(9) . .
N2 C2 H2 117.5 . .
C3 C2 H2 117.5 . .
C2 C3 C4 118.5(9) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C39 C38 C37 121.1(11) . .
C39 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
N8 C14 N5 116.5(8) . .
N8 C14 N7 118.4(9) . .
N5 C14 N7 125.1(9) . .
C38 C39 C40 120.6(11) . .
C38 C39 H39 119.7 . .
C40 C39 H39 119.7 . .
N2 C6 C5 124.1(9) . .
N2 C6 N3 115.8(8) . .
C5 C6 N3 120.1(8) . .
C28 C23 C24 119.8(10) . .
C28 C23 C22 121.1(10) . .
C24 C23 C22 119.1(9) . .
N8 C22 C23 112.3(8) . .
N8 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
N8 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
N5 C12 N6 128.1(9) . .
N5 C12 N3 116.0(8) . .
N6 C12 N3 115.8(9) . .
C37 C42 C41 119.0(13) . .
C37 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
N4 C7 C8 122.2(8) . .
N4 C7 N3 118.3(8) . .
C8 C7 N3 119.4(8) . .
C20 C21 C16 119.9(9) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
N9 C29 C30 113.6(8) . .
N9 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
N9 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C35 C30 C31 117.9(11) . .
C35 C30 C29 123.2(9) . .
C31 C30 C29 118.9(10) . .
C10 C9 C8 118.1(9) . .
C10 C9 H9 121.0 . .
C8 C9 H9 121.0 . .
C25 C24 C23 118.9(11) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C7 C8 C9 118.8(9) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C11 C10 C9 119.5(9) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C33 C34 C35 120.9(12) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C19 C20 C21 121.1(10) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C34 C35 C30 120.8(10) . .
C34 C35 H35 119.6 . .
C30 C35 H35 119.6 . .
C26 C25 C24 122.0(11) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C20 C19 C18 119.9(10) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
N4 C11 C10 122.8(9) . .
N4 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C25 C26 C27 118.8(13) . .
C25 C26 H26 120.6 . .
C27 C26 H26 120.6 . .
C41 C40 C39 118.2(12) . .
C41 C40 H40 120.9 . .
C39 C40 H40 120.9 . .
C26 C27 C28 121.3(16) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
C23 C28 C27 119.1(13) . .
C23 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C40 C41 C42 122.3(14) . .
C40 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C32 C31 C30 120.5(12) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C33 120.6(11) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C34 C33 C32 119.4(12) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.949(8) .
Fe1 N1 1.949(8) 2
Fe1 N2 1.973(8) 2
Fe1 N2 1.973(8) .
Fe1 N4 2.000(7) 2
Fe1 N4 2.000(7) .
S1 C1 1.638(10) .
N1 C1 1.176(13) .
N9 C13 1.364(13) .
N9 C36 1.464(14) .
N9 C29 1.470(13) .
C4 C5 1.370(15) .
C4 C3 1.417(14) .
C4 H4 0.9500 .
N6 C12 1.342(13) .
N6 C13 1.350(13) .
C5 C6 1.410(14) .
C5 H5 0.9500 .
C18 C17 1.388(15) .
C18 C19 1.393(16) .
C18 H18 0.9500 .
N8 C14 1.342(13) .
N8 C22 1.474(12) .
N8 C15 1.485(12) .
N3 C12 1.414(12) .
N3 C6 1.422(12) .
N3 C7 1.428(12) .
C36 C37 1.531(16) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N5 C12 1.316(13) .
N5 C14 1.349(13) .
C15 C16 1.520(13) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
N4 C7 1.328(12) .
N4 C11 1.358(12) .
N7 C13 1.334(13) .
N7 C14 1.362(13) .
C37 C38 1.387(15) .
C37 C42 1.392(16) .
C16 C21 1.401(14) .
C16 C17 1.406(13) .
N2 C6 1.349(12) .
N2 C2 1.364(12) .
C17 H17 0.9500 .
C2 C3 1.374(14) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C38 C39 1.376(17) .
C38 H38 0.9500 .
C39 C40 1.39(2) .
C39 H39 0.9500 .
C23 C28 1.388(18) .
C23 C24 1.397(14) .
C23 C22 1.536(14) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C42 C41 1.40(2) .
C42 H42 0.9500 .
C7 C8 1.394(13) .
C21 C20 1.394(15) .
C21 H21 0.9500 .
C29 C30 1.514(15) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.406(15) .
C30 C31 1.409(15) .
C9 C10 1.390(14) .
C9 C8 1.403(14) .
C9 H9 0.9500 .
C24 C25 1.391(16) .
C24 H24 0.9500 .
C8 H8 0.9500 .
C10 C11 1.361(14) .
C10 H10 0.9500 .
C34 C33 1.366(18) .
C34 C35 1.382(16) .
C34 H34 0.9500 .
C20 C19 1.370(15) .
C20 H20 0.9500 .
C35 H35 0.9500 .
C25 C26 1.365(19) .
C25 H25 0.9500 .
C19 H19 0.9500 .
C11 H11 0.9500 .
C26 C27 1.37(2) .
C26 H26 0.9500 .
C40 C41 1.36(2) .
C40 H40 0.9500 .
C27 C28 1.40(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C41 H41 0.9500 .
C31 C32 1.375(18) .
C31 H31 0.9500 .
C32 C33 1.402(19) .
C32 H32 0.9500 .
C33 H33 0.9500 .
