#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:41:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179342 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323956.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_4323956
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
_chemical_formula_sum            'C79 H98 B2 N12 O3 Zn2'
_chemical_formula_weight         1448.2
_chemical_name_systematic
; 
Bis[Hydrobis(3-cumyl-5-methyl-pyrazol-1-yl)-(5-cumyl-3-methyl-pyrazol-1-yl)
borato-zink]-oxid
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.61(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.293(14)
_cell_length_b                   13.369(3)
_cell_length_c                   26.745(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10.5
_cell_volume                     8059(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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5794
_diffrn_reflns_theta_max         23.05
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        90
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.649
_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    1.178
_exptl_crystal_density_meas      1.2
_exptl_crystal_density_method    floating
_exptl_crystal_description       rod
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    Riding-model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.403
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.2018
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         -0.163
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1235P)²+53.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3688
_refine_ls_wR_factor_obs         0.2019
_reflns_number_observed          2845
_reflns_number_total             5628
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960335a_4.cif
_cod_data_source_block           r39a
_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
(57 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 (88 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^)+(0.1235P)^2^+53.0561P] 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^)+(0.1235P)^2^+53.0561P] 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        8059.2(57)
_cod_database_code               4323956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.26127(5) 0.23695(9) 0.57083(4) 0.0595(5) Uani 1 d . .
N1 N 0.2790(3) 0.1054(7) 0.6106(3) 0.063(2) Uani 1 d . .
N2 N 0.1995(3) 0.2812(6) 0.6070(3) 0.060(2) Uani 1 d . .
N3 N 0.3306(4) 0.3084(7) 0.6172(3) 0.067(2) Uani 1 d . .
O1 O 0.2500 0.2500 0.5000 0.172(8) Uani 1 d S .
N4 N 0.2962(3) 0.1277(6) 0.6628(3) 0.058(2) Uani 1 d . .
C1 C 0.3253(4) 0.0476(8) 0.6882(4) 0.063(3) Uani 1 d . .
C2 C 0.3272(5) -0.0247(9) 0.6530(4) 0.071(3) Uani 1 d . .
H2 H 0.3448(5) -0.0874(9) 0.6596(4) 0.085 Uiso 1 calc R .
C3 C 0.2977(4) 0.0136(8) 0.6051(4) 0.066(3) Uani 1 d . .
C4 C 0.3508(5) 0.0476(9) 0.7458(4) 0.089(4) Uani 1 d . .
H4A H 0.3718(5) -0.0138(9) 0.7560(4) 0.134 Uiso 1 calc R .
H4B H 0.3192(5) 0.0537(9) 0.7628(4) 0.134 Uiso 1 calc R .
H4C H 0.3776(5) 0.1030(9) 0.7553(4) 0.134 Uiso 1 calc R .
C5 C 0.2874(5) -0.0336(9) 0.5535(4) 0.073(3) Uani 1 d . .
C6 C 0.3247(7) -0.1046(11) 0.5442(5) 0.116(5) Uani 1 d . .
H6 H 0.3553(7) -0.1279(11) 0.5711(5) 0.139 Uiso 1 calc R .
C7 C 0.3178(8) -0.1431(12) 0.4948(6) 0.148(7) Uani 1 d . .
H7 H 0.3445(8) -0.1909(12) 0.4892(6) 0.178 Uiso 1 calc R .
C8 C 0.2732(8) -0.1130(11) 0.4546(5) 0.119(5) Uani 1 d . .
C9 C 0.2333(6) -0.0448(10) 0.4646(4) 0.099(4) Uani 1 d . .
H9 H 0.2009(6) -0.0259(10) 0.4380(4) 0.119 Uiso 1 calc R .
C10 C 0.2404(5) -0.0033(9) 0.5136(4) 0.083(3) Uani 1 d . .
H10 H 0.2138(5) 0.0444(9) 0.5194(4) 0.100 Uiso 1 calc R .
C11 C 0.2676(14) -0.1506(17) 0.3988(6) 0.198(12) Uani 1 d . .
H11 H 0.3027(14) -0.1932(17) 0.4027(6) 0.238 Uiso 1 calc R .
C12 C 0.2769(14) -0.0765(24) 0.3650(8) 0.288(18) Uani 1 d . .
H12A H 0.2953(14) -0.1054(24) 0.3401(8) 0.431 Uiso 1 calc R .
H12B H 0.3023(14) -0.0256(24) 0.3842(8) 0.431 Uiso 1 calc R .
H12C H 0.2395(14) -0.0474(24) 0.3476(8) 0.431 Uiso 1 calc R .
C13 C 0.2277(26) -0.2068(25) 0.3809(9) 0.575(57) Uani 1 d . .
H13A H 0.2234(26) -0.2536(25) 0.4069(9) 0.862 Uiso 1 calc R .
H13B H 0.2362(26) -0.2424(25) 0.3524(9) 0.862 Uiso 1 calc R .
H13C H 0.1916(26) -0.1696(25) 0.3691(9) 0.862 Uiso 1 calc R .
N5 N 0.2187(3) 0.2605(6) 0.6592(3) 0.062(2) Uani 1 d . .
C14 C 0.1730(5) 0.2692(8) 0.6813(4) 0.073(3) Uani 1 d . .
C15 C 0.1233(5) 0.2953(9) 0.6434(4) 0.078(3) Uani 1 d . .
H15 H 0.0852(5) 0.3057(9) 0.6473(4) 0.093 Uiso 1 calc R .
C16 C 0.1422(5) 0.3029(8) 0.5980(4) 0.068(3) Uani 1 d . .
C17 C 0.1783(5) 0.2492(10) 0.7371(4) 0.094(4) Uani 1 d . .
H17A H 0.1409(5) 0.2623(10) 0.7448(4) 0.140 Uiso 1 calc R .
H17B H 0.2082(5) 0.2920(10) 0.7577(4) 0.140 Uiso 1 calc R .
H17C H 0.1891(5) 0.1806(10) 0.7447(4) 0.140 Uiso 1 calc R .
C18 C 0.1050(4) 0.3269(9) 0.5458(4) 0.075(3) Uani 1 d . .
C19 C 0.1271(5) 0.3731(12) 0.5093(5) 0.126(6) Uani 1 d . .
H19 H 0.1668(5) 0.3922(12) 0.5178(5) 0.151 Uiso 1 calc R .
C20 C 0.0928(6) 0.3927(14) 0.4601(5) 0.142(7) Uani 1 d . .
H20 H 0.1100(6) 0.4209(14) 0.4356(5) 0.171 Uiso 1 calc R .
C21 C 0.0329(6) 0.3707(12) 0.4473(5) 0.111(5) Uani 1 d . .
C22 C 0.0110(5) 0.3304(12) 0.4843(5) 0.110(5) Uani 1 d . .
H22 H -0.0296(5) 0.3184(12) 0.4773(5) 0.132 Uiso 1 calc R .
C23 C 0.0457(5) 0.3059(10) 0.5322(5) 0.094(4) Uani 1 d . .
H23 H 0.0286(5) 0.2744(10) 0.5558(5) 0.113 Uiso 1 calc R .
C24 C -0.0051(7) 0.3934(19) 0.3920(6) 0.166(9) Uani 1 d . .
H24 H -0.0344(7) 0.3397(19) 0.3894(6) 0.200 Uiso 1 calc R .
C25 C -0.0392(13) 0.4654(21) 0.3885(7) 0.342(25) Uani 1 d . .
H25A H -0.0490(13) 0.4752(21) 0.4209(7) 0.513 Uiso 1 calc R .
H25B H -0.0747(13) 0.4525(21) 0.3620(7) 0.513 Uiso 1 calc R .
H25C H -0.0203(13) 0.5244(21) 0.3799(7) 0.513 Uiso 1 calc R .
C26 C 0.0216(8) 0.3601(17) 0.3505(7) 0.176(8) Uani 1 d . .
H26A H 0.0301(8) 0.2899(17) 0.3542(7) 0.264 Uiso 1 calc R .
H26B H 0.0577(8) 0.3965(17) 0.3526(7) 0.264 Uiso 1 calc R .
H26C H -0.0056(8) 0.3724(17) 0.3176(7) 0.264 Uiso 1 calc R .
N6 N 0.3252(3) 0.3081(6) 0.6680(3) 0.063(2) Uani 1 d . .
C27 C 0.3761(5) 0.3682(9) 0.6152(4) 0.075(3) Uani 1 d . .
C28 C 0.3992(5) 0.4075(9) 0.6639(4) 0.077(3) Uani 1 d . .
H28 H 0.4308(5) 0.4521(9) 0.6730(4) 0.092 Uiso 1 calc R .
C29 C 0.3680(5) 0.3699(8) 0.6961(4) 0.070(3) Uani 1 d . .
C30 C 0.3947(5) 0.3832(10) 0.5664(4) 0.091(4) Uani 1 d . .
H30A H 0.4287(5) 0.3424(10) 0.5668(4) 0.137 Uiso 1 calc R .
H30B H 0.4046(5) 0.4523(10) 0.5634(4) 0.137 Uiso 1 calc R .
H30C H 0.3628(5) 0.3648(10) 0.5375(4) 0.137 Uiso 1 calc R .
C31 C 0.3716(5) 0.3923(8) 0.7514(4) 0.071(3) Uani 1 d . .
C32 C 0.4252(6) 0.3834(13) 0.7864(5) 0.130(6) Uani 1 d . .
H32 H 0.4581(6) 0.3608(13) 0.7759(5) 0.156 Uiso 1 calc R .
C33 C 0.4303(6) 0.4085(14) 0.8383(5) 0.142(7) Uani 1 d . .
H33 H 0.4668(6) 0.4006(14) 0.8621(5) 0.170 Uiso 1 calc R .
C34 C 0.3835(6) 0.4442(11) 0.8551(5) 0.098(4) Uani 1 d . .
C35 C 0.3305(6) 0.4491(11) 0.8194(5) 0.114(5) Uani 1 d . .
H35 H 0.2974(6) 0.4710(11) 0.8296(5) 0.136 Uiso 1 calc R .
C36 C 0.3243(5) 0.4225(10) 0.7681(5) 0.094(4) Uani 1 d . .
H36 H 0.2871(5) 0.4255(10) 0.7449(5) 0.113 Uiso 1 calc R .
C37 C 0.3883(8) 0.4706(17) 0.9112(5) 0.135(6) Uani 1 d . .
H37 H 0.3497(8) 0.4974(17) 0.9131(5) 0.161 Uiso 1 calc R .
C38 C 0.4303(15) 0.5452(18) 0.9287(8) 0.270(16) Uani 1 d . .
H38A H 0.4106(15) 0.6081(18) 0.9292(8) 0.405 Uiso 1 calc R .
H38B H 0.4563(15) 0.5497(18) 0.9061(8) 0.405 Uiso 1 calc R .
H38C H 0.4530(15) 0.5292(18) 0.9630(8) 0.405 Uiso 1 calc R .
C39 C 0.4011(16) 0.3935(17) 0.9450(8) 0.283(19) Uani 1 d . .
H39A H 0.3709(16) 0.3433(17) 0.9357(8) 0.424 Uiso 1 calc R .
H39B H 0.4029(16) 0.4174(17) 0.9792(8) 0.424 Uiso 1 calc R .
H39C H 0.4388(16) 0.3652(17) 0.9442(8) 0.424 Uiso 1 calc R .
B B 0.2835(5) 0.2299(9) 0.6829(4) 0.061(3) Uani 1 d . .
H0 H 0.2908(5) 0.2273(9) 0.7206(4) 0.074 Uiso 1 calc R .
C40 C 0.4440(9) -0.2948(16) 0.6415(8) 0.167(7) Uiso 1 d . .
O2 O 0.4693(17) -0.2315(30) 0.6885(14) 0.473(21) Uiso 1 d . .
O3 O 0.5000 -0.1553(33) 0.7500 0.379(19) Uiso 1 d S .
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 N3 118.0(2) . . y
O1 Zn N2 122.0(2) . . y
N3 Zn N2 97.1(3) . . y
O1 Zn N1 124.8(2) . . y
N3 Zn N1 93.6(3) . . y
N2 Zn N1 94.5(3) . . y
C3 N1 N4 107.0(8) . . y
C3 N1 Zn 140.4(7) . . y
N4 N1 Zn 108.0(6) . . y
C16 N2 N5 106.5(7) . . y
C16 N2 Zn 141.6(6) . . y
N5 N2 Zn 109.7(5) . . y
C27 N3 N6 107.9(8) . . y
C27 N3 Zn 141.2(6) . . y
N6 N3 Zn 110.0(6) . . y
Zn O1 Zn 180.0 7_556 . y
C1 N4 N1 108.5(8) . . y
C1 N4 B 130.5(8) . . y
N1 N4 B 121.0(7) . . y
N4 C1 C2 108.3(8) . . y
N4 C1 C4 122.1(10) . . y
C2 C1 C4 129.5(10) . . y
C1 C2 C3 106.3(10) . . y
N1 C3 C2 109.9(9) . . y
N1 C3 C5 121.3(9) . . y
C2 C3 C5 128.8(11) . . y
C6 C5 C10 118.9(11) . . y
C6 C5 C3 120.7(10) . . y
C10 C5 C3 120.3(10) . . y
C5 C6 C7 120.7(13) . . y
C8 C7 C6 121.8(13) . . y
C7 C8 C9 117.6(12) . . y
C7 C8 C11 122.1(15) . . y
C9 C8 C11 120.3(14) . . y
C8 C9 C10 121.3(13) . . y
C5 C10 C9 119.5(12) . . y
C13 C11 C12 114.9(23) . . y
C13 C11 C8 117.2(30) . . y
C12 C11 C8 113.8(18) . . y
C14 N5 N2 109.6(7) . . y
C14 N5 B 130.2(8) . . y
N2 N5 B 120.2(7) . . y
N5 C14 C15 108.1(8) . . y
N5 C14 C17 123.3(9) . . y
C15 C14 C17 128.5(9) . . y
C14 C15 C16 105.5(9) . . y
N2 C16 C15 110.4(9) . . y
N2 C16 C18 122.8(9) . . y
C15 C16 C18 126.7(10) . . y
C19 C18 C23 116.2(10) . . y
C19 C18 C16 122.5(10) . . y
C23 C18 C16 121.2(10) . . y
C18 C19 C20 122.4(12) . . y
C21 C20 C19 120.2(13) . . y
C22 C21 C20 116.9(12) . . y
C22 C21 C24 123.5(13) . . y
C20 C21 C24 119.6(14) . . y
C21 C22 C23 122.8(12) . . y
C22 C23 C18 121.3(11) . . y
C25 C24 C26 124.4(19) . . y
C25 C24 C21 115.2(19) . . y
C26 C24 C21 114.3(13) . . y
C29 N6 N3 107.5(8) . . y
C29 N6 B 133.4(8) . . y
N3 N6 B 118.0(8) . . y
N3 C27 C28 108.4(9) . . y
N3 C27 C30 121.5(9) . . y
C28 C27 C30 130.1(11) . . y
C29 C28 C27 108.2(10) . . y
C28 C29 N6 108.0(9) . . y
C28 C29 C31 130.6(10) . . y
N6 C29 C31 121.2(10) . . y
C36 C31 C32 118.8(10) . . y
C36 C31 C29 122.8(10) . . y
C32 C31 C29 118.4(10) . . y
C31 C32 C33 119.5(12) . . y
C34 C33 C32 122.1(12) . . y
C35 C34 C33 116.5(11) . . y
C35 C34 C37 120.7(13) . . y
C33 C34 C37 122.7(12) . . y
C34 C35 C36 122.1(12) . . y
C31 C36 C35 120.8(11) . . y
C39 C37 C38 107.5(20) . . y
C39 C37 C34 115.6(17) . . y
C38 C37 C34 111.6(17) . . y
N4 B N5 110.6(8) . . y
N4 B N6 109.0(8) . . y
N5 B N6 109.2(8) . . 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 1.8540(11) . y
Zn N3 2.012(8) . y
Zn N2 2.014(8) . y
Zn N1 2.043(8) . y
N1 C3 1.322(12) . y
N1 N4 1.385(10) . y
N2 C16 1.328(12) . y
N2 N5 1.381(9) . y
N3 C27 1.339(12) . y
N3 N6 1.397(10) . y
O1 Zn 1.8540(11) 7_556 y
N4 C1 1.354(11) . y
N4 B 1.524(14) . y
C1 C2 1.359(14) . y
C1 C4 1.504(13) . y
C2 C3 1.390(13) . y
C3 C5 1.480(14) . y
C5 C6 1.35(2) . y
C5 C10 1.382(14) . y
C6 C7 1.39(2) . y
C7 C8 1.35(2) . y
C8 C9 1.38(2) . y
C8 C11 1.55(2) . y
C9 C10 1.395(14) . y
C11 C13 1.20(4) . y
C11 C12 1.39(3) . y
N5 C14 1.346(11) . y
N5 B 1.537(13) . y
C14 C15 1.378(14) . y
C14 C17 1.491(13) . y
C15 C16 1.396(13) . y
C16 C18 1.480(14) . y
C18 C19 1.361(15) . y
C18 C23 1.366(14) . y
C19 C20 1.38(2) . y
C20 C21 1.38(2) . y
C21 C22 1.34(2) . y
C21 C24 1.55(2) . y
C22 C23 1.370(15) . y
C24 C25 1.24(2) . y
C24 C26 1.47(2) . y
N6 C29 1.365(12) . y
N6 B 1.544(14) . y
C27 C28 1.381(14) . y
C27 C30 1.490(14) . y
C28 C29 1.358(14) . y
C29 C31 1.491(13) . y
C31 C36 1.349(14) . y
C31 C32 1.363(14) . y
C32 C33 1.41(2) . y
C33 C34 1.37(2) . y
C34 C35 1.36(2) . y
C34 C37 1.52(2) . y
C35 C36 1.39(2) . y
C37 C39 1.35(2) . y
C37 C38 1.39(3) . y
C40 O2 1.51(4) . y
