#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500574.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_4500574
loop_
_publ_author_name
'Yamada, Teppei'
'Iwakiri, Shoji'
'Hara, Takafumi'
'Kanaizuka, Katsuhiko'
'Kurmoo, Mohamedally'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Porous Interpenetrating Metal−Organic Frameworks with Hierarchical
 Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1798
_journal_paper_doi               10.1021/cg1017278
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C38 H20 N2 O12 S2 Zn2'
_chemical_formula_sum            'C38 H20 N2 O12 S2 Zn2'
_chemical_formula_weight         891.520
_chemical_name_common            '[Zn2(sbpdc)2(bpy)]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.1020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8963(17)
_cell_length_b                   23.221(3)
_cell_length_c                   18.872(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5931.2(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Bruker APEX-II CCD-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            68258
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details   'SDABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0295
_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)+(0.0310P)²+3.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                12101
_reflns_number_total             14487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1017278_si_005.cif
_cod_data_source_block           '[Zn2(sbpdc)2(bpy)]_sq'
_cod_original_cell_volume        5931.1(13)
_cod_database_code               4500574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.338661(11) 0.010065(7) 0.674966(8) 0.01133(4) Uani 1 1 d .
Zn2 Zn 0.121899(11) -0.009078(7) 0.640476(8) 0.01097(4) Uani 1 1 d .
S1 S 0.10645(3) -0.270545(19) 0.40878(3) 0.03251(11) Uani 1 1 d .
S2 S 0.35800(3) 0.272030(18) 0.90795(2) 0.02547(9) Uani 1 1 d .
O1 O 0.30348(8) -0.06237(5) 0.61092(6) 0.0253(2) Uani 1 1 d .
O2 O 0.14081(8) -0.07804(4) 0.57778(6) 0.0196(2) Uani 1 1 d .
O3 O 0.17149(8) -0.44088(5) 0.22975(6) 0.0202(2) Uani 1 1 d .
O4 O 0.33481(8) -0.45633(5) 0.25873(6) 0.0216(2) Uani 1 1 d .
O5 O 0.32491(8) 0.08023(4) 0.73580(6) 0.0215(2) Uani 1 1 d .
O6 O 0.16220(8) 0.06299(5) 0.70555(6) 0.0215(2) Uani 1 1 d .
O7 O 0.12286(8) 0.45626(4) 1.05529(5) 0.0184(2) Uani 1 1 d .
O8 O 0.28711(8) 0.44157(5) 1.08429(6) 0.0229(2) Uani 1 1 d .
O9 O 0.04010(10) -0.24245(7) 0.35062(9) 0.0591(5) Uani 1 1 d .
O10 O 0.06437(12) -0.30561(7) 0.45618(11) 0.0641(6) Uani 1 1 d .
O11 O 0.40821(9) 0.24113(6) 0.97170(8) 0.0374(3) Uani 1 1 d .
O12 O 0.41830(9) 0.30384(6) 0.86940(8) 0.0387(3) Uani 1 1 d .
C1 C 0.22919(11) -0.08954(6) 0.57731(8) 0.0163(3) Uani 1 1 d .
C2 C 0.24836(11) -0.14003(6) 0.53318(8) 0.0169(3) Uani 1 1 d .
C3 C 0.17013(11) -0.17486(6) 0.49836(8) 0.0181(3) Uani 1 1 d .
H3A H 0.1043 -0.1672 0.5021 0.022 Uiso 1 1 calc R
C4 C 0.34376(11) -0.15160(7) 0.52594(9) 0.0243(3) Uani 1 1 d .
H4A H 0.3963 -0.1275 0.5502 0.029 Uiso 1 1 calc R
C5 C 0.19184(11) -0.22068(6) 0.45843(8) 0.0191(3) Uani 1 1 d .
C6 C 0.36479(12) -0.19736(7) 0.48428(10) 0.0286(4) Uani 1 1 d .
H6A H 0.4301 -0.2039 0.4785 0.034 Uiso 1 1 calc R
C7 C 0.28752(11) -0.23316(7) 0.45138(9) 0.0228(3) Uani 1 1 d .
C8 C 0.29215(12) -0.28475(7) 0.40696(10) 0.0269(4) Uani 1 1 d .
C9 C 0.19949(11) -0.30857(7) 0.37829(10) 0.0249(3) Uani 1 1 d .
C10 C 0.37522(13) -0.31090(9) 0.39219(12) 0.0420(5) Uani 1 1 d .
H10A H 0.4392 -0.2959 0.4121 0.050 Uiso 1 1 calc R
C11 C 0.18597(11) -0.35567(7) 0.33278(9) 0.0243(3) Uani 1 1 d .
H11A H 0.1218 -0.3703 0.3126 0.029 Uiso 1 1 calc R
C12 C 0.36356(12) -0.35939(8) 0.34783(11) 0.0372(5) Uani 1 1 d .
H12A H 0.4202 -0.3779 0.3383 0.045 Uiso 1 1 calc R
C13 C 0.26980(11) -0.38121(7) 0.31718(9) 0.0227(3) Uani 1 1 d .
C14 C 0.25775(11) -0.43030(6) 0.26445(8) 0.0168(3) Uani 1 1 d .
C15 C 0.23627(11) 0.09209(6) 0.73546(8) 0.0170(3) Uani 1 1 d .
C16 C 0.21675(11) 0.14612(6) 0.77426(8) 0.0175(3) Uani 1 1 d .
C17 C 0.29578(11) 0.17797(7) 0.81458(8) 0.0209(3) Uani 1 1 d .
H17A H 0.3623 0.1668 0.8175 0.025 Uiso 1 1 calc R
C18 C 0.11978(11) 0.16426(7) 0.76896(8) 0.0212(3) Uani 1 1 d .
H18A H 0.0671 0.1427 0.7401 0.025 Uiso 1 1 calc R
C19 C 0.27309(11) 0.22626(7) 0.84998(8) 0.0204(3) Uani 1 1 d .
C20 C 0.09846(11) 0.21300(7) 0.80472(9) 0.0221(3) Uani 1 1 d .
H20A H 0.0320 0.2249 0.8006 0.027 Uiso 1 1 calc R
C21 C 0.17612(11) 0.24414(6) 0.84679(8) 0.0190(3) Uani 1 1 d .
C22 C 0.17004(11) 0.29552(6) 0.89177(8) 0.0181(3) Uani 1 1 d .
C23 C 0.26276(11) 0.31546(7) 0.92783(8) 0.0200(3) Uani 1 1 d .
C24 C 0.08595(11) 0.32252(6) 0.90355(8) 0.0194(3) Uani 1 1 d .
H24A H 0.0220 0.3102 0.8787 0.023 Uiso 1 1 calc R
C25 C 0.27575(11) 0.36043(6) 0.97662(8) 0.0189(3) Uani 1 1 d .
H25A H 0.3399 0.3731 1.0006 0.023 Uiso 1 1 calc R
C26 C 0.09758(10) 0.36816(6) 0.95281(8) 0.0167(3) Uani 1 1 d .
H26A H 0.0407 0.3870 0.9615 0.020 Uiso 1 1 calc R
C27 C 0.19078(10) 0.38670(6) 0.98953(7) 0.0155(3) Uani 1 1 d .
C28 C 0.20116(11) 0.43221(6) 1.04735(8) 0.0154(3) Uani 1 1 d .
N1 N 0.48262(9) 0.00680(5) 0.67321(7) 0.0169(2) Uani 1 1 d .
N2 N -0.02266(8) -0.00944(5) 0.64232(6) 0.0138(2) Uani 1 1 d .
C29 C 0.53148(11) -0.04340(7) 0.68436(9) 0.0226(3) Uani 1 1 d .
H29A H 0.4983 -0.0762 0.6972 0.027 Uiso 1 1 calc R
C30 C 0.52957(11) 0.05272(7) 0.65475(9) 0.0242(3) Uani 1 1 d .
H30A H 0.4956 0.0885 0.6472 0.029 Uiso 1 1 calc R
C31 C 0.62808(11) -0.04932(7) 0.67793(9) 0.0240(3) Uani 1 1 d .
H31A H 0.6608 -0.0854 0.6868 0.029 Uiso 1 1 calc R
C32 C 0.62549(11) 0.05013(7) 0.64632(10) 0.0262(3) Uani 1 1 d .
H32A H 0.6563 0.0835 0.6324 0.031 Uiso 1 1 calc R
C33 C 0.67661(11) -0.00178(7) 0.65838(8) 0.0189(3) Uani 1 1 d .
C34 C -0.21928(10) -0.00552(6) 0.65194(8) 0.0182(3) Uani 1 1 d .
C35 C -0.15289(11) -0.04177(7) 0.69650(9) 0.0217(3) Uani 1 1 d .
H35A H -0.1739 -0.0661 0.7306 0.026 Uiso 1 1 calc R
C36 C -0.18540(11) 0.02760(7) 0.60064(9) 0.0249(3) Uani 1 1 d .
H36A H -0.2294 0.0521 0.5683 0.030 Uiso 1 1 calc R
C37 C -0.05559(11) -0.04207(7) 0.69060(9) 0.0209(3) Uani 1 1 d .
H37A H -0.0100 -0.0664 0.7221 0.025 Uiso 1 1 calc R
C38 C -0.08735(11) 0.02420(7) 0.59767(8) 0.0201(3) Uani 1 1 d .
H38A H -0.0649 0.0466 0.5625 0.024 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'
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'
Zn Zn 0.2839 1.4301 '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 Zn1 O4 101.09(5) . 4_556
N1 Zn1 O5 105.17(5) . .
O4 Zn1 O5 91.75(5) 4_556 .
N1 Zn1 O8 99.72(5) . 4_565
O4 Zn1 O8 158.39(4) 4_556 4_565
O5 Zn1 O8 88.41(5) . 4_565
N1 Zn1 O1 93.68(5) . .
O4 Zn1 O1 84.86(5) 4_556 .
O5 Zn1 O1 161.15(4) . .
O8 Zn1 O1 88.04(5) 4_565 .
N1 Zn1 Zn2 162.84(4) . .
O4 Zn1 Zn2 82.75(3) 4_556 .
O5 Zn1 Zn2 91.34(3) . .
O8 Zn1 Zn2 75.64(3) 4_565 .
O1 Zn1 Zn2 69.85(3) . .
N2 Zn2 O7 101.66(4) . 4_565
N2 Zn2 O3 97.76(4) . 4_556
O7 Zn2 O3 160.37(4) 4_565 4_556
N2 Zn2 O2 105.43(4) . .
O7 Zn2 O2 89.44(4) 4_565 .
O3 Zn2 O2 88.17(4) 4_556 .
N2 Zn2 O6 97.43(4) . .
O7 Zn2 O6 86.09(4) 4_565 .
O3 Zn2 O6 88.58(5) 4_556 .
O2 Zn2 O6 157.14(4) . .
N2 Zn2 Zn1 164.21(3) . .
O7 Zn2 Zn1 83.94(3) 4_565 .
O3 Zn2 Zn1 76.55(3) 4_556 .
O2 Zn2 Zn1 89.26(3) . .
O6 Zn2 Zn1 67.99(3) . .
O9 S1 O10 117.32(12) . .
O9 S1 C9 111.86(9) . .
O10 S1 C9 110.65(9) . .
O9 S1 C5 110.40(9) . .
O10 S1 C5 111.24(9) . .
C9 S1 C5 92.70(7) . .
O12 S2 O11 116.95(9) . .
O12 S2 C19 112.35(8) . .
O11 S2 C19 110.27(8) . .
O12 S2 C23 111.43(8) . .
O11 S2 C23 110.56(8) . .
C19 S2 C23 92.71(7) . .
C1 O1 Zn1 139.96(10) . .
C1 O2 Zn2 115.10(9) . .
C14 O3 Zn2 130.49(10) . 4
C14 O4 Zn1 122.55(9) . 4
C15 O5 Zn1 112.96(9) . .
C15 O6 Zn2 141.70(10) . .
C28 O7 Zn2 121.56(9) . 4_566
C28 O8 Zn1 132.06(9) . 4_566
O1 C1 O2 125.64(13) . .
O1 C1 C2 116.50(13) . .
O2 C1 C2 117.86(13) . .
C4 C2 C3 120.05(13) . .
C4 C2 C1 120.03(13) . .
C3 C2 C1 119.91(13) . .
C5 C3 C2 117.54(13) . .
C5 C3 H3A 121.2 . .
C2 C3 H3A 121.2 . .
C2 C4 C6 122.03(14) . .
C2 C4 H4A 119.0 . .
C6 C4 H4A 119.0 . .
C3 C5 C7 122.97(14) . .
C3 C5 S1 126.35(11) . .
C7 C5 S1 110.68(11) . .
C7 C6 C4 118.01(15) . .
C7 C6 H6A 121.0 . .
C4 C6 H6A 121.0 . .
C6 C7 C5 119.34(14) . .
C6 C7 C8 127.79(14) . .
C5 C7 C8 112.87(13) . .
C10 C8 C9 119.09(14) . .
C10 C8 C7 128.06(15) . .
C9 C8 C7 112.85(13) . .
C11 C9 C8 122.75(14) . .
C11 C9 S1 126.43(12) . .
C8 C9 S1 110.82(11) . .
C8 C10 C12 119.12(16) . .
C8 C10 H10A 120.4 . .
C12 C10 H10A 120.4 . .
C9 C11 C13 117.80(14) . .
C9 C11 H11A 121.1 . .
C13 C11 H11A 121.1 . .
C10 C12 C13 120.93(15) . .
C10 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C12 C13 C11 120.22(14) . .
C12 C13 C14 120.34(14) . .
C11 C13 C14 119.37(13) . .
O3 C14 O4 126.45(13) . .
O3 C14 C13 116.50(13) . .
O4 C14 C13 117.05(13) . .
O6 C15 O5 125.88(13) . .
O6 C15 C16 116.58(13) . .
O5 C15 C16 117.54(13) . .
C18 C16 C17 120.46(13) . .
C18 C16 C15 119.60(13) . .
C17 C16 C15 119.93(13) . .
C19 C17 C16 117.17(14) . .
C19 C17 H17A 121.4 . .
C16 C17 H17A 121.4 . .
C20 C18 C16 121.51(14) . .
C20 C18 H18A 119.2 . .
C16 C18 H18A 119.2 . .
C17 C19 C21 123.03(14) . .
C17 C19 S2 126.47(12) . .
C21 C19 S2 110.44(11) . .
C18 C20 C21 118.69(14) . .
C18 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C20 C21 C19 119.10(13) . .
C20 C21 C22 127.62(13) . .
C19 C21 C22 113.27(13) . .
C24 C22 C23 119.39(13) . .
C24 C22 C21 128.08(13) . .
C23 C22 C21 112.46(12) . .
C25 C23 C22 123.05(13) . .
C25 C23 S2 125.64(12) . .
C22 C23 S2 111.12(11) . .
C22 C24 C26 118.39(13) . .
C22 C24 H24A 120.8 . .
C26 C24 H24A 120.8 . .
C23 C25 C27 117.34(13) . .
C23 C25 H25A 121.3 . .
C27 C25 H25A 121.3 . .
C27 C26 C24 121.41(13) . .
C27 C26 H26A 119.3 . .
C24 C26 H26A 119.3 . .
C26 C27 C25 120.38(13) . .
C26 C27 C28 120.30(12) . .
C25 C27 C28 119.17(13) . .
O8 C28 O7 126.44(13) . .
O8 C28 C27 116.53(12) . .
O7 C28 C27 117.01(13) . .
C30 N1 C29 118.32(13) . .
C30 N1 Zn1 121.38(10) . .
C29 N1 Zn1 120.04(10) . .
C38 N2 C37 118.28(12) . .
C38 N2 Zn2 121.14(10) . .
C37 N2 Zn2 120.53(10) . .
N1 C29 C31 122.68(14) . .
N1 C29 H29A 118.7 . .
C31 C29 H29A 118.7 . .
N1 C30 C32 122.48(15) . .
N1 C30 H30A 118.8 . .
C32 C30 H30A 118.8 . .
C29 C31 C33 119.01(14) . .
C29 C31 H31A 120.5 . .
C33 C31 H31A 120.5 . .
C30 C32 C33 119.33(15) . .
C30 C32 H32A 120.3 . .
C33 C32 H32A 120.3 . .
C31 C33 C32 118.18(13) . .
C31 C33 C34 121.20(14) . 1_655
C32 C33 C34 120.61(14) . 1_655
C35 C34 C36 118.18(13) . .
C35 C34 C33 120.97(13) . 1_455
C36 C34 C33 120.84(13) . 1_455
C37 C35 C34 118.94(14) . .
C37 C35 H35A 120.5 . .
C34 C35 H35A 120.5 . .
C38 C36 C34 119.17(14) . .
C38 C36 H36A 120.4 . .
C34 C36 H36A 120.4 . .
N2 C37 C35 122.83(14) . .
N2 C37 H37A 118.6 . .
C35 C37 H37A 118.6 . .
N2 C38 C36 122.53(14) . .
N2 C38 H38A 118.7 . .
C36 C38 H38A 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0097(12) .
Zn1 O4 2.0241(10) 4_556
Zn1 O5 2.0270(10) .
Zn1 O8 2.0365(11) 4_565
Zn1 O1 2.0641(11) .
Zn1 Zn2 2.9674(4) .
Zn2 N2 2.0170(12) .
Zn2 O7 2.0245(10) 4_565
Zn2 O3 2.0340(10) 4_556
Zn2 O2 2.0430(10) .
Zn2 O6 2.0762(10) .
S1 O9 1.4219(16) .
S1 O10 1.4290(17) .
S1 C9 1.7663(15) .
S1 C5 1.7671(15) .
S2 O12 1.4330(14) .
S2 O11 1.4384(15) .
S2 C19 1.7701(15) .
S2 C23 1.7704(15) .
O1 C1 1.2528(18) .
O2 C1 1.2588(17) .
O3 C14 1.2531(18) .
O3 Zn2 2.0340(10) 4
O4 C14 1.2555(18) .
O4 Zn1 2.0241(10) 4
O5 C15 1.2607(18) .
O6 C15 1.2535(18) .
O7 C28 1.2618(17) .
O7 Zn2 2.0245(10) 4_566
O8 C28 1.2578(18) .
O8 Zn1 2.0365(11) 4_566
C1 C2 1.4964(19) .
C2 C4 1.390(2) .
C2 C3 1.394(2) .
C3 C5 1.376(2) .
C3 H3A 0.9500 .
C4 C6 1.392(2) .
C4 H4A 0.9500 .
C5 C7 1.396(2) .
C6 C7 1.388(2) .
C6 H6A 0.9500 .
C7 C8 1.472(2) .
C8 C10 1.387(2) .
C8 C9 1.393(2) .
C9 C11 1.377(2) .
C10 C12 1.390(2) .
C10 H10A 0.9500 .
C11 C13 1.397(2) .
C11 H11A 0.9500 .
C12 C13 1.396(2) .
C12 H12A 0.9500 .
C13 C14 1.497(2) .
C15 C16 1.5079(19) .
C16 C18 1.394(2) .
C16 C17 1.398(2) .
C17 C19 1.378(2) .
C17 H17A 0.9500 .
C18 C20 1.384(2) .
C18 H18A 0.9500 .
C19 C21 1.398(2) .
C20 C21 1.389(2) .
C20 H20A 0.9500 .
C21 C22 1.4776(19) .
C22 C24 1.388(2) .
C22 C23 1.393(2) .
C23 C25 1.377(2) .
C24 C26 1.395(2) .
C24 H24A 0.9500 .
C25 C27 1.3985(19) .
C25 H25A 0.9500 .
C26 C27 1.391(2) .
C26 H26A 0.9500 .
C27 C28 1.5025(19) .
N1 C30 1.337(2) .
N1 C29 1.342(2) .
N2 C38 1.3361(19) .
N2 C37 1.3427(18) .
C29 C31 1.382(2) .
C29 H29A 0.9500 .
C30 C32 1.379(2) .
C30 H30A 0.9500 .
C31 C33 1.386(2) .
C31 H31A 0.9500 .
C32 C33 1.391(2) .
C32 H32A 0.9500 .
C33 C34 1.482(2) 1_655
C34 C35 1.384(2) .
C34 C36 1.399(2) .
C34 C33 1.482(2) 1_455
C35 C37 1.382(2) .
C35 H35A 0.9500 .
C36 C38 1.379(2) .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
