#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323953.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_4323953
loop_
_publ_author_name
'Michael Ruf'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Small Molecule Chemistry of the Pyrazolylborate-Zinc Unit TpCum,MeZn
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6571
_journal_page_last               6578
_journal_paper_doi               10.1021/ic960335a
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        Methanol/Methylenchloride
_chemical_formula_sum            'C40 H51 B N6 O2 Zn'
_chemical_formula_weight         724.05
_chemical_name_systematic
Hydrotris-(3-cumyl-5-methyl-pyrazol-1-yl)-borato-zink-hydroxid
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8650(10)
_cell_length_b                   22.803(2)
_cell_length_c                   19.7110(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10.8
_cell_volume                     3977.3(6)
_computing_cell_refinement       'NONIUS EXPRESS'
_computing_data_collection       'NONIUS EXPRESS'
_computing_data_reduction        'CADFOR, CADSEX (E. Keller, 1976, 1981)'
_computing_molecular_graphics    'SCHAKAL (E. Keller, 1992)'
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8286
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        90
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  None
_exptl_absorpt_correction_T_min  None
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    floating
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    Riding-model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_obs          0.0618
_refine_ls_shift/esd_max         -0.030
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+7.2996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2046
_refine_ls_wR_factor_obs         0.1400
_reflns_number_observed          3940
_reflns_number_total             7768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960335a_1.cif
_cod_data_source_block           r52x
_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
(58 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 (90 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^)+(0.0681P)^2^+7.2996P] 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^)+(0.0681P)^2^+7.2996P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn -0.01152(6) 0.26609(3) 0.92261(3) 0.0447(2) Uani 1 d . .
N1 N -0.0091(4) 0.2657(2) 0.8191(2) 0.0438(10) Uani 1 d . .
N2 N 0.2162(4) 0.2551(2) 0.9381(2) 0.0445(11) Uani 1 d . .
N3 N 0.0038(5) 0.3562(2) 0.9253(2) 0.0443(11) Uani 1 d . .
O1 O -0.1477(4) 0.2266(2) 0.9733(2) 0.0633(12) Uani 1 d . .
H1A H -0.1808(4) 0.1878(2) 0.9838(2) 0.080 Uiso 1 d R .
N4 N 0.1035(5) 0.3001(2) 0.7954(2) 0.0462(11) Uani 1 d . .
C1 C 0.0889(6) 0.3039(3) 0.7269(3) 0.0529(15) Uani 1 d . .
C2 C -0.0349(6) 0.2706(3) 0.7057(3) 0.056(2) Uani 1 d . .
H2 H -0.0721(6) 0.2648(3) 0.6611(3) 0.068 Uiso 1 d R .
C3 C -0.0916(6) 0.2474(2) 0.7635(3) 0.0470(14) Uani 1 d . .
C4 C 0.1955(8) 0.3377(4) 0.6861(3) 0.087(2) Uani 1 d . .
H4A H 0.1692(8) 0.3326(4) 0.6385(3) 0.130 Uiso 1 d R .
H4B H 0.2963(8) 0.3236(4) 0.6964(3) 0.130 Uiso 1 d R .
H4C H 0.1902(8) 0.3786(4) 0.6975(3) 0.130 Uiso 1 d R .
C5 C -0.2247(6) 0.2089(3) 0.7690(3) 0.0498(14) Uani 1 d . .
C6 C -0.3448(7) 0.2133(3) 0.7204(3) 0.066(2) Uani 1 d . .
H6 H -0.3395(7) 0.2398(3) 0.6847(3) 0.080 Uiso 1 d R .
C7 C -0.4717(7) 0.1789(3) 0.7249(4) 0.072(2) Uani 1 d . .
H7 H -0.5494(7) 0.1821(3) 0.6913(4) 0.087 Uiso 1 d R .
C8 C -0.4871(7) 0.1400(3) 0.7772(4) 0.061(2) Uani 1 d . .
C9 C -0.3666(7) 0.1348(3) 0.8246(4) 0.064(2) Uani 1 d . .
H9 H -0.3723(7) 0.1080(3) 0.8599(4) 0.077 Uiso 1 d R .
C10 C -0.2379(7) 0.1690(3) 0.8206(3) 0.059(2) Uani 1 d . .
H10 H -0.1586(7) 0.1647(3) 0.8533(3) 0.070 Uiso 1 d R .
C11 C -0.6334(7) 0.1055(3) 0.7808(4) 0.072(2) Uani 1 d . .
H11 H -0.6641(7) 0.0935(3) 0.7343(4) 0.086 Uiso 1 d R .
C12 C -0.7584(8) 0.1445(4) 0.8053(5) 0.110(3) Uani 1 d . .
H12A H -0.7698(8) 0.1782(4) 0.7763(5) 0.166 Uiso 1 d R .
H12B H -0.7324(8) 0.1570(4) 0.8511(5) 0.166 Uiso 1 d R .
H12C H -0.8517(8) 0.1230(4) 0.8041(5) 0.166 Uiso 1 d R .
C13 C -0.6182(10) 0.0508(4) 0.8228(6) 0.133(4) Uani 1 d . .
H13A H -0.5430(10) 0.0260(4) 0.8045(6) 0.200 Uiso 1 d R .
H13B H -0.7130(10) 0.0303(4) 0.8216(6) 0.200 Uiso 1 d R .
H13C H -0.5878(10) 0.0608(4) 0.8689(6) 0.200 Uiso 1 d R .
N5 N 0.2946(4) 0.2896(2) 0.8956(2) 0.0440(11) Uani 1 d . .
C14 C 0.4441(5) 0.2774(3) 0.9035(3) 0.050(2) Uani 1 d . .
C15 C 0.4617(6) 0.2352(3) 0.9520(3) 0.0561(15) Uani 1 d . .
H15 H 0.5526(6) 0.2186(3) 0.9682(3) 0.067 Uiso 1 d R .
C16 C 0.3192(6) 0.2210(2) 0.9729(3) 0.0453(14) Uani 1 d . .
C17 C 0.5589(6) 0.3086(3) 0.8646(3) 0.066(2) Uani 1 d . .
H17A H 0.5641(6) 0.3491(3) 0.8778(3) 0.100 Uiso 1 d R .
H17B H 0.5307(6) 0.3059(3) 0.8169(3) 0.100 Uiso 1 d R .
H17C H 0.6558(6) 0.2905(3) 0.8737(3) 0.100 Uiso 1 d R .
C18 C 0.2817(6) 0.1791(3) 1.0249(3) 0.0515(15) Uani 1 d . .
C19 C 0.1552(7) 0.1843(3) 1.0625(3) 0.064(2) Uani 1 d . .
H19 H 0.0886(7) 0.2152(3) 1.0536(3) 0.077 Uiso 1 d R .
C20 C 0.1276(8) 0.1446(3) 1.1135(4) 0.075(2) Uani 1 d . .
H20 H 0.0417(8) 0.1492(3) 1.1379(4) 0.090 Uiso 1 d R .
C21 C 0.2238(8) 0.0976(3) 1.1284(4) 0.072(2) Uani 1 d . .
C22 C 0.3470(9) 0.0921(4) 1.0900(4) 0.083(2) Uani 1 d . .
H22 H 0.4132(9) 0.0610(4) 1.0987(4) 0.100 Uiso 1 d R .
C23 C 0.3769(7) 0.1312(3) 1.0395(4) 0.071(2) Uani 1 d . .
H23 H 0.4619(7) 0.1259(3) 1.0147(4) 0.085 Uiso 1 d R .
C24 C 0.1972(10) 0.0544(5) 1.1851(5) 0.105(3) Uani 1 d . .
H24 H 0.2542(10) 0.0195(5) 1.1730(5) 0.126 Uiso 1 d R .
C25 C 0.0429(14) 0.0353(7) 1.1880(8) 0.260(11) Uani 1 d . .
H25A H 0.0431(14) -0.0062(7) 1.1961(8) 0.389 Uiso 1 d R .
H25B H -0.0107(14) 0.0435(7) 1.1453(8) 0.389 Uiso 1 d R .
H25C H -0.0060(14) 0.0549(7) 1.2238(8) 0.389 Uiso 1 d R .
C26 C 0.2743(15) 0.0754(5) 1.2507(5) 0.153(5) Uani 1 d . .
H26A H 0.3779(15) 0.0842(5) 1.2433(5) 0.230 Uiso 1 d R .
H26B H 0.2699(15) 0.0451(5) 1.2844(5) 0.230 Uiso 1 d R .
H26C H 0.2252(15) 0.1100(5) 1.2662(5) 0.230 Uiso 1 d R .
N6 N 0.1176(5) 0.3770(2) 0.8874(2) 0.0456(11) Uani 1 d . .
C27 C 0.1165(7) 0.4367(3) 0.8876(3) 0.0522(15) Uani 1 d . .
C28 C -0.0006(7) 0.4542(3) 0.9258(3) 0.058(2) Uani 1 d . .
H28 H -0.0297(7) 0.4925(3) 0.9346(3) 0.070 Uiso 1 d R .
C29 C -0.0665(6) 0.4029(3) 0.9488(3) 0.0481(14) Uani 1 d . .
C30 C 0.2288(8) 0.4728(3) 0.8533(4) 0.076(2) Uani 1 d . .
H30A H 0.2089(8) 0.5136(3) 0.8608(4) 0.114 Uiso 1 d R .
H30B H 0.2210(8) 0.4647(3) 0.8054(4) 0.114 Uiso 1 d R .
H30C H 0.3289(8) 0.4634(3) 0.8714(4) 0.114 Uiso 1 d R .
C31 C -0.1971(6) 0.3962(3) 0.9912(3) 0.0476(14) Uani 1 d . .
C32 C -0.3251(7) 0.4303(3) 0.9783(3) 0.065(2) Uani 1 d . .
H32 H -0.3261(7) 0.4584(3) 0.9441(3) 0.078 Uiso 1 d R .
C33 C -0.4499(7) 0.4234(3) 1.0162(3) 0.063(2) Uani 1 d . .
H33 H -0.5341(7) 0.4469(3) 1.0065(3) 0.075 Uiso 1 d R .
C34 C -0.4539(6) 0.3831(3) 1.0676(3) 0.0498(14) Uani 1 d . .
C35 C -0.3247(7) 0.3502(3) 1.0808(3) 0.060(2) Uani 1 d . .
H35 H -0.3223(7) 0.3229(3) 1.1158(3) 0.072 Uiso 1 d R .
C36 C -0.1984(7) 0.3567(3) 1.0438(3) 0.058(2) Uani 1 d . .
H36 H -0.1128(7) 0.3342(3) 1.0546(3) 0.070 Uiso 1 d R .
C37 C -0.5894(6) 0.3764(3) 1.1100(3) 0.055(2) Uani 1 d . .
H37 H -0.5790(6) 0.3387(3) 1.1337(3) 0.065 Uiso 1 d R .
C38 C -0.5935(9) 0.4236(3) 1.1631(4) 0.084(2) Uani 1 d . .
H38A H -0.5031(9) 0.4214(3) 1.1924(4) 0.126 Uiso 1 d R .
H38B H -0.6800(9) 0.4179(3) 1.1894(4) 0.126 Uiso 1 d R .
H38C H -0.5994(9) 0.4615(3) 1.1418(4) 0.126 Uiso 1 d R .
C39 C -0.7380(8) 0.3741(4) 1.0669(4) 0.100(3) Uani 1 d . .
H39A H -0.8217(8) 0.3727(4) 1.0956(4) 0.150 Uiso 1 d R .
H39B H -0.7388(8) 0.3398(4) 1.0387(4) 0.150 Uiso 1 d R .
H39C H -0.7462(8) 0.4085(4) 1.0388(4) 0.150 Uiso 1 d R .
B B 0.2129(7) 0.3339(3) 0.8470(3) 0.047(2) Uani 1 d . .
H0 H 0.2875(7) 0.3558(3) 0.8223(3) 0.057 Uiso 1 d R .
C40 C -0.1182(32) 0.0746(11) 0.9848(13) 0.187(13) Uiso 0.63(3) d P .
H40A H -0.1729(32) 0.0403(11) 0.9974(13) 0.280 Uiso 0.63(3) d PR .
H40B H -0.1883(32) 0.0689(11) 0.9393(13) 0.280 Uiso 0.63(3) d PR .
H40C H -0.0299(32) 0.0777(11) 1.0152(13) 0.280 Uiso 0.63(3) d PR .
C40A C -0.2318(48) 0.0505(17) 1.0218(20) 0.173(20) Uiso 0.37(3) d P .
H40D H -0.3034(48) 0.0431(17) 1.0555(20) 0.259 Uiso 0.37(3) d PR .
H40E H -0.2731(48) 0.0376(17) 0.9782(20) 0.259 Uiso 0.37(3) d PR .
H40F H -0.1400(48) 0.0294(17) 1.0334(20) 0.259 Uiso 0.37(3) d PR .
O2 O -0.2345(12) 0.1172(5) 1.0019(5) 0.192(4) Uiso 1 d . .
H2A H -0.3285(12) 0.1088(5) 1.0217(5) 0.288 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'
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
O1 Zn N2 122.2(2) . . y
O1 Zn N1 125.8(2) . . y
N2 Zn N1 94.5(2) . . y
O1 Zn N3 121.1(2) . . y
N2 Zn N3 93.2(2) . . y
N1 Zn N3 91.5(2) . . y
C3 N1 N4 105.7(4) . . y
C3 N1 Zn 141.0(4) . . y
N4 N1 Zn 112.9(3) . . y
C16 N2 N5 106.8(4) . . y
C16 N2 Zn 141.1(4) . . y
N5 N2 Zn 111.8(3) . . y
C29 N3 N6 106.6(4) . . y
C29 N3 Zn 140.9(4) . . y
N6 N3 Zn 112.3(3) . . y
C1 N4 N1 110.4(4) . . y
C1 N4 B 129.5(5) . . y
N1 N4 B 119.7(4) . . y
N4 C1 C2 107.2(5) . . y
N4 C1 C4 123.1(5) . . y
C2 C1 C4 129.7(6) . . y
C1 C2 C3 106.5(5) . . y
N1 C3 C2 110.3(5) . . y
N1 C3 C5 121.3(5) . . y
C2 C3 C5 128.4(5) . . y
C10 C5 C6 117.5(6) . . y
C10 C5 C3 123.4(5) . . y
C6 C5 C3 119.1(6) . . y
C7 C6 C5 120.4(7) . . y
C8 C7 C6 122.4(6) . . y
C7 C8 C9 117.1(6) . . y
C7 C8 C11 119.5(6) . . y
C9 C8 C11 123.3(7) . . y
C8 C9 C10 121.2(6) . . y
C5 C10 C9 121.4(6) . . y
C13 C11 C8 114.1(6) . . y
C13 C11 C12 110.8(7) . . y
C8 C11 C12 110.6(6) . . y
C14 N5 N2 109.9(4) . . y
C14 N5 B 128.8(5) . . y
N2 N5 B 121.3(4) . . y
N5 C14 C15 107.3(5) . . y
N5 C14 C17 122.4(6) . . y
C15 C14 C17 130.3(5) . . y
C14 C15 C16 107.8(5) . . y
N2 C16 C15 108.3(5) . . y
N2 C16 C18 123.9(5) . . y
C15 C16 C18 127.8(5) . . y
C19 C18 C23 117.0(6) . . y
C19 C18 C16 123.2(5) . . y
C23 C18 C16 119.8(5) . . y
C20 C19 C18 121.1(6) . . y
C19 C20 C21 121.5(7) . . y
C22 C21 C20 117.0(7) . . y
C22 C21 C24 120.7(7) . . y
C20 C21 C24 122.3(7) . . y
C23 C22 C21 122.3(7) . . y
C22 C23 C18 121.0(6) . . y
C25 C24 C26 116.5(11) . . y
C25 C24 C21 114.6(8) . . y
C26 C24 C21 110.1(8) . . y
C27 N6 N3 109.8(4) . . y
C27 N6 B 129.8(5) . . y
N3 N6 B 120.1(4) . . y
N6 C27 C28 107.3(5) . . y
N6 C27 C30 123.2(6) . . y
C28 C27 C30 129.5(6) . . y
C27 C28 C29 106.1(5) . . y
N3 C29 C28 110.1(5) . . y
N3 C29 C31 121.0(5) . . y
C28 C29 C31 128.9(5) . . y
C36 C31 C32 117.6(5) . . y
C36 C31 C29 122.5(5) . . y
C32 C31 C29 120.0(6) . . y
C33 C32 C31 120.7(6) . . y
C34 C33 C32 122.3(6) . . y
C33 C34 C35 116.4(5) . . y
C33 C34 C37 122.3(5) . . y
C35 C34 C37 121.3(6) . . y
C36 C35 C34 122.2(6) . . y
C31 C36 C35 120.8(5) . . y
C38 C37 C34 111.4(5) . . y
C38 C37 C39 110.8(6) . . y
C34 C37 C39 112.6(5) . . y
N5 B N6 110.3(5) . . y
N5 B N4 109.3(5) . . y
N6 B N4 108.1(4) . . y
C40A C40 O2 66.5(19) . . y
C40 C40A O2 59.2(20) . . y
C40 O2 C40A 54.3(14) . . 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 O1 1.847(4) . y
Zn N2 2.039(4) . y
Zn N1 2.042(4) . y
Zn N3 2.059(5) . y
N1 C3 1.346(7) . y
N1 N4 1.374(6) . y
N2 C16 1.353(6) . y
N2 N5 1.370(6) . y
N3 C29 1.331(7) . y
N3 N6 1.376(6) . y
N4 C1 1.351(7) . y
N4 B 1.566(8) . y
C1 C2 1.378(8) . y
C1 C4 1.492(9) . y
C2 C3 1.379(8) . y
C3 C5 1.481(8) . y
C5 C10 1.374(8) . y
C5 C6 1.393(8) . y
C6 C7 1.379(9) . y
C7 C8 1.371(9) . y
C8 C9 1.382(8) . y
C8 C11 1.523(9) . y
C9 C10 1.388(8) . y
C11 C13 1.499(11) . y
C11 C12 1.522(10) . y
N5 C14 1.353(6) . y
N5 B 1.542(8) . y
C14 C15 1.359(8) . y
C14 C17 1.491(8) . y
C15 C16 1.390(7) . y
C16 C18 1.454(8) . y
C18 C19 1.386(8) . y
C18 C23 1.399(8) . y
C19 C20 1.387(9) . y
C20 C21 1.389(9) . y
C21 C22 1.372(10) . y
C21 C24 1.519(10) . y
C22 C23 1.375(9) . y
C24 C25 1.440(13) . y
C24 C26 1.504(13) . y
N6 C27 1.360(7) . y
N6 B 1.548(8) . y
C27 C28 1.378(8) . y
C27 C30 1.486(8) . y
C28 C29 1.396(8) . y
C29 C31 1.476(8) . y
C31 C36 1.375(8) . y
C31 C32 1.386(8) . y
C32 C33 1.380(8) . y
C33 C34 1.371(8) . y
C34 C35 1.380(8) . y
C34 C37 1.512(8) . y
C35 C36 1.380(8) . y
C37 C38 1.505(9) . y
C37 C39 1.524(9) . y
C40 C40A 1.39(4) . y
C40 O2 1.47(2) . y
C40A O2 1.57(4) . y
