#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323427.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_4323427
loop_
_publ_author_name
'Michael Ruf'
'Karl Weis'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc Complexes of RNA Precursors and Analogues Thereof
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2130
_journal_page_last               2137
_journal_paper_doi               10.1021/ic961379m
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        Methanol/Dichloromethane
_chemical_formula_sum            'C44 H51 B N8 O S Zn'
_chemical_formula_weight         816.19
_chemical_name_common            Tp(Cum,Me)Zn-2-Metyl-thiouracilate
_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
_cell_angle_alpha                111.430(10)
_cell_angle_beta                 111.190(10)
_cell_angle_gamma                97.300(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4180(10)
_cell_length_b                   13.9850(10)
_cell_length_c                   14.962(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2152.3(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8801
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_interval_count 'ICR every 3600 sec, OCR every 200 refl.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      1.22
_exptl_crystal_description       isometric
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+1.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_obs         0.0914
_reflns_number_observed          4454
_reflns_number_total             8459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961379m_3.cif
_cod_data_source_block           tura
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(65 times).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (106 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+1.7821P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+1.7821P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2152.3(4)
_cod_database_code               4323427
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.09325(5) 0.27543(4) 0.25978(4) 0.0485(2) Uani 1 d . .
N7 N -0.0703(3) 0.2235(2) 0.2595(2) 0.0475(8) Uani 1 d . .
N2 N 0.1910(3) 0.3297(2) 0.4227(2) 0.0469(8) Uani 1 d . .
N8 N 0.1306(3) 0.1287(3) 0.2463(3) 0.0521(9) Uani 1 d . .
S S 0.11251(12) 0.29349(9) 0.11539(9) 0.0622(3) Uani 1 d . .
N1 N 0.0688(3) 0.4328(2) 0.2590(2) 0.0456(8) Uani 1 d . .
C40 C 0.0769(4) 0.4088(3) 0.1679(3) 0.0481(10) Uani 1 d . .
C41 C 0.0284(4) 0.5675(3) 0.1570(3) 0.0570(12) Uani 1 d . .
C42 C 0.0240(4) 0.5920(3) 0.2559(3) 0.0572(11) Uani 1 d . .
H42 H 0.0089(4) 0.6558(3) 0.2893(3) 0.069 Uiso 1 d R .
C43 C 0.0410(4) 0.5246(3) 0.3030(3) 0.0489(10) Uani 1 d . .
C44 C 0.0284(4) 0.5445(4) 0.4032(3) 0.0653(13) Uani 1 d . .
H44A H -0.0557(4) 0.5315(4) 0.3876(3) 0.098 Uiso 1 d R .
H44B H 0.0722(4) 0.6176(4) 0.4557(3) 0.098 Uiso 1 d R .
H44C H 0.0601(4) 0.4966(4) 0.4305(3) 0.098 Uiso 1 d R .
N3 N 0.0562(3) 0.4724(3) 0.1170(3) 0.0547(9) Uani 1 d . .
H8 H 0.0606(3) 0.4529(3) 0.0571(3) 0.066 Uiso 1 calc R .
O4 O 0.0091(3) 0.6199(2) 0.1053(2) 0.0781(10) Uani 1 d . .
N4 N -0.0633(3) 0.1798(2) 0.3300(2) 0.0484(8) Uani 1 d . .
C1 C -0.1658(4) 0.1720(3) 0.3425(3) 0.0546(11) Uani 1 d . .
C2 C -0.2399(4) 0.2101(3) 0.2795(3) 0.0596(12) Uani 1 d . .
H2 H -0.3168(4) 0.2136(3) 0.2716(3) 0.072 Uiso 1 d R .
C3 C -0.1782(4) 0.2417(3) 0.2294(3) 0.0497(10) Uani 1 d . .
C4 C -0.1869(5) 0.1297(4) 0.4157(4) 0.0773(15) Uani 1 d . .
H4A H -0.2718(5) 0.0952(4) 0.3872(4) 0.116 Uiso 1 d R .
H4B H -0.1594(5) 0.1882(4) 0.4853(4) 0.116 Uiso 1 d R .
H4C H -0.1431(5) 0.0786(4) 0.4211(4) 0.116 Uiso 1 d R .
C5 C -0.2174(4) 0.2896(3) 0.1544(3) 0.0492(10) Uani 1 d . .
C6 C -0.2748(4) 0.3676(4) 0.1730(3) 0.0605(12) Uani 1 d . .
H6 H -0.2908(4) 0.3885(4) 0.2323(3) 0.073 Uiso 1 d R .
C7 C -0.3090(4) 0.4158(4) 0.1054(4) 0.0672(13) Uani 1 d . .
H7A H -0.3480(4) 0.4680(4) 0.1200(4) 0.081 Uiso 1 d R .
C8 C -0.2860(4) 0.3885(4) 0.0171(3) 0.0574(11) Uani 1 d . .
C9 C -0.2298(4) 0.3097(4) -0.0019(3) 0.0643(12) Uani 1 d . .
H9 H -0.2125(4) 0.2898(4) -0.0605(3) 0.077 Uiso 1 d R .
C10 C -0.1973(4) 0.2597(3) 0.0642(3) 0.0601(12) Uani 1 d . .
H10 H -0.1621(4) 0.2049(3) 0.0474(3) 0.072 Uiso 1 d R .
C11 C -0.3227(5) 0.4395(5) -0.0587(4) 0.080(2) Uani 1 d . .
H11 H -0.2724(5) 0.4288(5) -0.0970(4) 0.095 Uiso 1 d R .
C12 C -0.3030(6) 0.5591(5) -0.0040(5) 0.112(2) Uani 1 d . .
H12A H -0.3184(6) 0.5875(5) -0.0554(5) 0.168 Uiso 1 d R .
H12B H -0.2209(6) 0.5939(5) 0.0502(5) 0.168 Uiso 1 d R .
H12C H -0.3571(6) 0.5721(5) 0.0285(5) 0.168 Uiso 1 d R .
C13 C -0.4535(5) 0.3797(5) -0.1424(4) 0.111(2) Uani 1 d . .
H13A H -0.4759(5) 0.4098(5) -0.1923(4) 0.167 Uiso 1 d R .
H13B H -0.5053(5) 0.3869(5) -0.1074(4) 0.167 Uiso 1 d R .
H13C H -0.4619(5) 0.3049(5) -0.1800(4) 0.167 Uiso 1 d R .
N5 N 0.1579(3) 0.2622(3) 0.4620(2) 0.0506(9) Uani 1 d . .
C14 C 0.2236(4) 0.3079(3) 0.5689(3) 0.0537(11) Uani 1 d . .
C15 C 0.3012(4) 0.4047(3) 0.5990(3) 0.0538(11) Uani 1 d . .
H15 H 0.3573(4) 0.4534(3) 0.6683(3) 0.065 Uiso 1 d R .
C16 C 0.2792(4) 0.4160(3) 0.5055(3) 0.0457(10) Uani 1 d . .
C17 C 0.2101(5) 0.2545(4) 0.6364(3) 0.0773(15) Uani 1 d . .
H17A H 0.2498(5) 0.3066(4) 0.7103(3) 0.116 Uiso 1 d R .
H17B H 0.2461(5) 0.1969(4) 0.6267(3) 0.116 Uiso 1 d R .
H17C H 0.1257(5) 0.2262(4) 0.6159(3) 0.116 Uiso 1 d R .
C18 C 0.3354(4) 0.5047(3) 0.4908(3) 0.0477(10) Uani 1 d . .
C19 C 0.3731(4) 0.6097(4) 0.5685(3) 0.0606(12) Uani 1 d . .
H19 H 0.3674(4) 0.6237(4) 0.6320(3) 0.073 Uiso 1 d R .
C20 C 0.4200(4) 0.6945(4) 0.5531(4) 0.0682(13) Uani 1 d . .
H20 H 0.4445(4) 0.7644(4) 0.6065(4) 0.082 Uiso 1 d R .
C21 C 0.4299(4) 0.6771(4) 0.4600(4) 0.0596(12) Uani 1 d . .
C22 C 0.3953(4) 0.5719(4) 0.3846(4) 0.0635(12) Uani 1 d . .
H22 H 0.4035(4) 0.5579(4) 0.3220(4) 0.076 Uiso 1 d R .
C23 C 0.3498(4) 0.4872(3) 0.3992(3) 0.0537(11) Uani 1 d . .
H23 H 0.3283(4) 0.4172(3) 0.3469(3) 0.064 Uiso 1 d R .
C24 C 0.4764(5) 0.7691(4) 0.4388(4) 0.0794(15) Uani 1 d . .
H24 H 0.5083(5) 0.7385(4) 0.3871(4) 0.095 Uiso 1 d R .
C25 C 0.5784(6) 0.8604(5) 0.5341(5) 0.124(2) Uani 1 d . .
H25A H 0.6050(6) 0.9130(5) 0.5135(5) 0.185 Uiso 1 d R .
H25B H 0.6441(6) 0.8339(5) 0.5621(5) 0.185 Uiso 1 d R .
H25C H 0.5522(6) 0.8929(5) 0.5879(5) 0.185 Uiso 1 d R .
C26 C 0.3723(5) 0.8046(5) 0.3832(5) 0.116(2) Uani 1 d . .
H26A H 0.4008(5) 0.8544(5) 0.3605(5) 0.175 Uiso 1 d R .
H26B H 0.3403(5) 0.8389(5) 0.4318(5) 0.175 Uiso 1 d R .
H26C H 0.3100(5) 0.7430(5) 0.3220(5) 0.175 Uiso 1 d R .
N6 N 0.0884(3) 0.0842(3) 0.2995(3) 0.0539(9) Uani 1 d . .
C27 C 0.0876(4) -0.0203(3) 0.2650(4) 0.0641(13) Uani 1 d . .
C28 C 0.1307(4) -0.0413(4) 0.1900(4) 0.0709(14) Uani 1 d . .
H28 H 0.1406(4) -0.1064(4) 0.1525(4) 0.085 Uiso 1 d R .
C29 C 0.1577(4) 0.0533(3) 0.1806(3) 0.0553(11) Uani 1 d . .
C30 C 0.0500(5) -0.0919(4) 0.3087(5) 0.098(2) Uani 1 d . .
H30A H 0.1104(5) -0.0704(4) 0.3800(5) 0.146 Uiso 1 d R .
H30B H 0.0412(5) -0.1648(4) 0.2638(5) 0.146 Uiso 1 d R .
H30C H -0.0258(5) -0.0868(4) 0.3100(5) 0.146 Uiso 1 d R .
C31 C 0.2158(4) 0.0773(3) 0.1178(3) 0.0554(11) Uani 1 d . .
C32 C 0.1717(4) 0.0156(3) 0.0085(4) 0.0656(13) Uani 1 d . .
H32 H 0.1026(4) -0.0433(3) -0.0277(4) 0.079 Uiso 1 d R .
C33 C 0.2280(5) 0.0400(4) -0.0475(4) 0.0717(14) Uani 1 d . .
H33 H 0.1965(5) -0.0030(4) -0.1207(4) 0.086 Uiso 1 d R .
C34 C 0.3310(5) 0.1262(4) 0.0017(4) 0.0648(13) Uani 1 d . .
C35 C 0.3749(4) 0.1880(4) 0.1107(4) 0.0682(13) Uani 1 d . .
H35 H 0.4437(4) 0.2470(4) 0.1462(4) 0.082 Uiso 1 d R .
C36 C 0.3194(4) 0.1642(4) 0.1677(4) 0.0650(12) Uani 1 d . .
H36 H 0.3516(4) 0.2070(4) 0.2410(4) 0.078 Uiso 1 d R .
C37 C 0.3946(5) 0.1530(4) -0.0601(4) 0.085(2) Uani 1 d . .
H37 H 0.4481(5) 0.2271(4) -0.0149(4) 0.102 Uiso 1 d R .
C38 C 0.4737(6) 0.0823(5) -0.0810(5) 0.115(2) Uani 1 d . .
H38A H 0.5313(6) 0.0884(5) -0.0143(5) 0.172 Uiso 1 d R .
H38B H 0.5158(6) 0.1046(5) -0.1160(5) 0.172 Uiso 1 d R .
H38C H 0.4242(6) 0.0088(5) -0.1259(5) 0.172 Uiso 1 d R .
C39 C 0.3058(6) 0.1507(5) -0.1622(4) 0.122(2) Uani 1 d . .
H39A H 0.2547(6) 0.1936(5) -0.1464(4) 0.182 Uiso 1 d R .
H39B H 0.2571(6) 0.0778(5) -0.2118(4) 0.182 Uiso 1 d R .
H39C H 0.3491(6) 0.1791(5) -0.1932(4) 0.182 Uiso 1 d R .
B B 0.0547(5) 0.1546(4) 0.3845(4) 0.0535(13) Uani 1 d . .
H0 H 0.0420(5) 0.1165(4) 0.4250(4) 0.064 Uiso 1 d 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N2 Zn N7 93.77(12) . . y
N2 Zn N8 85.45(12) . . y
N7 Zn N8 91.85(13) . . y
N2 Zn N1 98.84(12) . . y
N7 Zn N1 95.55(12) . . y
N8 Zn N1 171.17(13) . . y
N2 Zn S 140.16(10) . . y
N7 Zn S 124.14(9) . . y
N8 Zn S 103.29(10) . . y
N1 Zn S 68.51(8) . . y
C3 N7 N4 106.5(3) . . y
C3 N7 Zn 137.1(3) . . y
N4 N7 Zn 114.1(2) . . y
C16 N2 N5 107.3(3) . . y
C16 N2 Zn 138.0(3) . . y
N5 N2 Zn 114.7(2) . . y
C29 N8 N6 107.5(3) . . y
C29 N8 Zn 136.7(3) . . y
N6 N8 Zn 113.4(2) . . y
C40 S Zn 80.79(13) . . y
C40 N1 C43 118.7(3) . . y
C40 N1 Zn 92.9(2) . . y
C43 N1 Zn 148.0(2) . . y
N1 C40 N3 121.5(4) . . y
N1 C40 S 117.5(3) . . y
N3 C40 S 121.0(3) . . y
O4 C41 N3 119.3(4) . . y
O4 C41 C42 127.1(4) . . y
N3 C41 C42 113.6(3) . . y
C43 C42 C41 121.7(4) . . y
C42 C43 N1 121.2(4) . . y
C42 C43 C44 122.9(4) . . y
N1 C43 C44 115.9(3) . . y
C40 N3 C41 123.2(3) . . y
C1 N4 N7 109.4(3) . . y
C1 N4 B 131.1(3) . . y
N7 N4 B 119.4(3) . . y
N4 C1 C2 107.7(4) . . y
N4 C1 C4 123.2(4) . . y
C2 C1 C4 129.1(4) . . y
C1 C2 C3 106.8(4) . . y
N7 C3 C2 109.6(4) . . y
N7 C3 C5 121.9(4) . . y
C2 C3 C5 128.5(4) . . y
C6 C5 C10 117.3(4) . . y
C6 C5 C3 120.5(4) . . y
C10 C5 C3 122.2(4) . . y
C5 C6 C7 121.4(4) . . y
C8 C7 C6 121.5(4) . . y
C9 C8 C7 116.9(4) . . y
C9 C8 C11 120.3(4) . . y
C7 C8 C11 122.8(4) . . y
C8 C9 C10 122.0(4) . . y
C5 C10 C9 120.8(4) . . y
C12 C11 C8 114.3(4) . . y
C12 C11 C13 111.4(5) . . y
C8 C11 C13 109.5(4) . . y
C14 N5 N2 109.3(3) . . y
C14 N5 B 130.9(3) . . y
N2 N5 B 119.7(3) . . y
N5 C14 C15 108.0(3) . . y
N5 C14 C17 122.8(4) . . y
C15 C14 C17 129.2(4) . . y
C14 C15 C16 106.5(4) . . y
N2 C16 C15 108.8(3) . . y
N2 C16 C18 121.3(3) . . y
C15 C16 C18 129.9(4) . . y
C19 C18 C23 117.7(4) . . y
C19 C18 C16 120.3(4) . . y
C23 C18 C16 122.0(4) . . y
C18 C19 C20 120.9(4) . . y
C21 C20 C19 121.2(4) . . y
C22 C21 C20 117.3(4) . . y
C22 C21 C24 120.3(4) . . y
C20 C21 C24 122.5(4) . . y
C23 C22 C21 122.0(4) . . y
C22 C23 C18 120.8(4) . . y
C25 C24 C26 113.1(5) . . y
C25 C24 C21 114.6(4) . . y
C26 C24 C21 110.4(4) . . y
C27 N6 N8 109.4(3) . . y
C27 N6 B 131.5(4) . . y
N8 N6 B 119.0(3) . . y
N6 C27 C28 107.0(4) . . y
N6 C27 C30 123.5(5) . . y
C28 C27 C30 129.4(4) . . y
C27 C28 C29 107.2(4) . . y
N8 C29 C28 108.9(4) . . y
N8 C29 C31 121.5(4) . . y
C28 C29 C31 129.5(4) . . y
C32 C31 C36 117.2(4) . . y
C32 C31 C29 122.5(4) . . y
C36 C31 C29 120.3(4) . . y
C33 C32 C31 121.0(4) . . y
C32 C33 C34 122.1(4) . . y
C33 C34 C35 116.9(4) . . y
C33 C34 C37 122.2(4) . . y
C35 C34 C37 120.9(4) . . y
C36 C35 C34 121.6(5) . . y
C35 C36 C31 121.3(4) . . y
C38 C37 C39 111.7(5) . . y
C38 C37 C34 112.3(4) . . y
C39 C37 C34 111.7(5) . . y
N6 B N4 109.8(3) . . y
N6 B N5 109.9(4) . . y
N4 B N5 108.8(3) . . y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N2 2.065(3) . y
Zn N7 2.065(3) . y
Zn N8 2.115(3) . y
Zn N1 2.263(3) . y
Zn S 2.3548(11) . y
N7 C3 1.342(5) . y
N7 N4 1.383(4) . y
N2 C16 1.335(5) . y
N2 N5 1.374(4) . y
N8 C29 1.328(5) . y
N8 N6 1.370(4) . y
S C40 1.708(4) . y
N1 C40 1.325(5) . y
N1 C43 1.364(5) . y
C40 N3 1.361(4) . y
C41 O4 1.232(4) . y
C41 N3 1.389(5) . y
C41 C42 1.416(5) . y
C42 C43 1.363(5) . y
C43 C44 1.492(5) . y
N4 C1 1.349(5) . y
N4 B 1.553(6) . y
C1 C2 1.371(6) . y
C1 C4 1.502(5) . y
C2 C3 1.383(5) . y
C3 C5 1.478(5) . y
C5 C6 1.377(5) . y
C5 C10 1.385(5) . y
C6 C7 1.385(6) . y
C7 C8 1.380(6) . y
C8 C9 1.375(6) . y
C8 C11 1.516(6) . y
C9 C10 1.385(5) . y
C11 C12 1.511(7) . y
C11 C13 1.525(7) . y
N5 C14 1.345(5) . y
N5 B 1.554(6) . y
C14 C15 1.368(5) . y
C14 C17 1.501(5) . y
C15 C16 1.398(5) . y
C16 C18 1.470(5) . y
C18 C19 1.382(5) . y
C18 C23 1.384(5) . y
C19 C20 1.385(6) . y
C20 C21 1.379(6) . y
C21 C22 1.377(6) . y
C21 C24 1.527(6) . y
C22 C23 1.371(5) . y
C24 C25 1.490(7) . y
C24 C26 1.515(7) . y
N6 C27 1.357(5) . y
N6 B 1.528(6) . y
C27 C28 1.365(6) . y
C27 C30 1.493(6) . y
C28 C29 1.393(6) . y
C29 C31 1.475(6) . y
C31 C32 1.385(6) . y
C31 C36 1.391(6) . y
C32 C33 1.371(6) . y
C33 C34 1.382(6) . y
C34 C35 1.382(6) . y
C34 C37 1.524(6) . y
C35 C36 1.373(6) . y
C37 C38 1.512(7) . y
C37 C39 1.512(7) . y
