#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311115.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_4311115
loop_
_publ_author_name
'David R. Manke'
'Zhi-Heng Loh'
'Daniel G. Nocera'
_publ_contact_author             'Daniel G. Nocera'
_publ_contact_author_email       nocera@mit.edu
_publ_section_title
;
 Eclipsed M2X6 Compounds Exhibiting Very Short Metal-Metal Triple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3618
_journal_page_last               3624
_journal_paper_doi               10.1021/ic049795r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H59 B3 Mo2 N6'
_chemical_formula_weight         800.20
_chemical_name_systematic
Tris[bis(ethylamido)phenylborane]dimolybdenum(iii)
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.3560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7976(14)
_cell_length_b                   9.4329(6)
_cell_length_c                   23.6392(16)
_cell_measurement_temperature    183(2)
_cell_volume                     4021.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15750
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                4285
_reflns_number_total             5790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049795rsi20040216_072710_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4311115
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.46660(2) 0.56847(4) 0.676653(19) 0.03801(16) Uani 1 1 d . A .
Mo2 Mo 0.50149(2) 0.42010(4) 0.753082(18) 0.03665(16) Uani 1 1 d . A .
N1 N 0.6060(2) 0.4844(4) 0.78929(18) 0.0414(10) Uani 1 1 d . . .
N2 N 0.5664(2) 0.6541(4) 0.70248(18) 0.0431(10) Uani 1 1 d . . .
N3 N 0.4700(2) 0.2489(4) 0.69826(18) 0.0448(10) Uani 1 1 d D . .
N4 N 0.4310(2) 0.4194(4) 0.61134(19) 0.0494(11) Uani 1 1 d D . .
N5 N 0.4365(2) 0.5007(4) 0.78972(18) 0.0419(10) Uani 1 1 d . . .
N6 N 0.3951(2) 0.6664(4) 0.70172(18) 0.0424(10) Uani 1 1 d . . .
B1 B 0.6236(3) 0.6042(6) 0.7597(3) 0.0433(15) Uani 1 1 d . . .
B2 B 0.4355(3) 0.2740(7) 0.6328(3) 0.0453(15) Uani 1 1 d . A .
B3 B 0.3923(3) 0.6217(7) 0.7588(3) 0.0439(15) Uani 1 1 d . A .
C1 C 0.6572(3) 0.4296(5) 0.8502(2) 0.0517(14) Uani 1 1 d . . .
H1A H 0.6283 0.4029 0.8742 0.062 Uiso 1 1 calc R . .
H1B H 0.6918 0.5062 0.8732 0.062 Uiso 1 1 calc R . .
C2 C 0.7013(4) 0.3040(8) 0.8463(3) 0.097(2) Uani 1 1 d . . .
H2A H 0.6677 0.2250 0.8265 0.145 Uiso 1 1 calc R . .
H2B H 0.7359 0.2761 0.8882 0.145 Uiso 1 1 calc R . .
H2C H 0.7291 0.3286 0.8217 0.145 Uiso 1 1 calc R . .
C3 C 0.5766(3) 0.7739(6) 0.6665(3) 0.0556(15) Uani 1 1 d . . .
H3A H 0.6122 0.8420 0.6954 0.067 Uiso 1 1 calc R . .
H3B H 0.5286 0.8234 0.6451 0.067 Uiso 1 1 calc R . .
C4 C 0.6043(4) 0.7287(7) 0.6195(3) 0.088(2) Uani 1 1 d . . .
H4A H 0.5691 0.6620 0.5904 0.132 Uiso 1 1 calc R . .
H4B H 0.6527 0.6826 0.6405 0.132 Uiso 1 1 calc R . .
H4C H 0.6094 0.8119 0.5968 0.132 Uiso 1 1 calc R . .
C5 C 0.4799(8) 0.0987(8) 0.7197(3) 0.055(3) Uani 0.720(19) 1 d PD A 1
H5A H 0.4306 0.0533 0.7054 0.066 Uiso 0.720(19) 1 calc PR A 1
H5B H 0.5085 0.0478 0.7001 0.066 Uiso 0.720(19) 1 calc PR A 1
C6 C 0.5189(8) 0.0830(10) 0.7883(3) 0.113(6) Uani 0.720(19) 1 d PD A 1
H6A H 0.5180 -0.0167 0.7996 0.170 Uiso 0.720(19) 1 calc PR A 1
H6B H 0.4939 0.1409 0.8083 0.170 Uiso 0.720(19) 1 calc PR A 1
H6C H 0.5704 0.1145 0.8022 0.170 Uiso 0.720(19) 1 calc PR A 1
C7 C 0.3929(8) 0.4490(10) 0.5449(4) 0.049(3) Uani 0.584(16) 1 d PD A 1
H7A H 0.3394 0.4291 0.5316 0.058 Uiso 0.584(16) 1 calc PR A 1
H7B H 0.4117 0.3826 0.5223 0.058 Uiso 0.584(16) 1 calc PR A 1
C8 C 0.4011(9) 0.5963(10) 0.5260(5) 0.098(6) Uani 0.584(16) 1 d PD A 1
H8A H 0.3803 0.6023 0.4806 0.148 Uiso 0.584(16) 1 calc PR A 1
H8B H 0.4537 0.6217 0.5432 0.148 Uiso 0.584(16) 1 calc PR A 1
H8C H 0.3746 0.6620 0.5419 0.148 Uiso 0.584(16) 1 calc PR A 1
C9 C 0.4430(3) 0.4497(6) 0.8506(2) 0.0517(14) Uani 1 1 d . A .
H9A H 0.4946 0.4180 0.8750 0.062 Uiso 1 1 calc R . .
H9B H 0.4332 0.5299 0.8732 0.062 Uiso 1 1 calc R . .
C10 C 0.3925(4) 0.3328(8) 0.8475(3) 0.095(2) Uani 1 1 d . . .
H10A H 0.3982 0.2563 0.8217 0.143 Uiso 1 1 calc R A .
H10B H 0.3412 0.3672 0.8293 0.143 Uiso 1 1 calc R . .
H10C H 0.4045 0.2969 0.8895 0.143 Uiso 1 1 calc R . .
C11 C 0.3506(3) 0.7857(5) 0.6640(2) 0.0474(13) Uani 1 1 d . A .
H11A H 0.3756 0.8251 0.6389 0.057 Uiso 1 1 calc R . .
H11B H 0.3482 0.8615 0.6921 0.057 Uiso 1 1 calc R . .
C12 C 0.2728(3) 0.7426(6) 0.6214(3) 0.0658(17) Uani 1 1 d . . .
H12A H 0.2470 0.7068 0.6461 0.099 Uiso 1 1 calc R A .
H12B H 0.2747 0.6682 0.5931 0.099 Uiso 1 1 calc R . .
H12C H 0.2461 0.8250 0.5972 0.099 Uiso 1 1 calc R . .
C13 C 0.7023(3) 0.6801(5) 0.7909(2) 0.0445(13) Uani 1 1 d . . .
C14 C 0.7657(3) 0.6239(7) 0.7896(3) 0.0606(16) Uani 1 1 d . . .
H14 H 0.7630 0.5359 0.7692 0.073 Uiso 1 1 calc R . .
C15 C 0.8333(3) 0.6924(8) 0.8173(3) 0.0762(19) Uani 1 1 d . . .
H15 H 0.8764 0.6504 0.8161 0.091 Uiso 1 1 calc R . .
C16 C 0.8387(3) 0.8203(8) 0.8463(3) 0.0727(19) Uani 1 1 d . . .
H16 H 0.8850 0.8681 0.8645 0.087 Uiso 1 1 calc R . .
C17 C 0.7768(4) 0.8783(7) 0.8487(3) 0.0711(18) Uani 1 1 d . . .
H17 H 0.7799 0.9662 0.8693 0.085 Uiso 1 1 calc R . .
C18 C 0.7093(3) 0.8084(6) 0.8210(3) 0.0590(15) Uani 1 1 d . . .
H18 H 0.6665 0.8502 0.8228 0.071 Uiso 1 1 calc R . .
C19 C 0.4031(3) 0.1504(6) 0.5840(2) 0.0495(13) Uani 1 1 d . . .
C20 C 0.4463(3) 0.0691(6) 0.5629(3) 0.0623(16) Uani 1 1 d . A .
H20 H 0.4983 0.0851 0.5798 0.075 Uiso 1 1 calc R . .
C21 C 0.4160(4) -0.0354(6) 0.5179(3) 0.0679(17) Uani 1 1 d . . .
H21 H 0.4471 -0.0894 0.5043 0.081 Uiso 1 1 calc R A .
C22 C 0.3417(4) -0.0597(6) 0.4933(3) 0.0667(17) Uani 1 1 d . A .
H22 H 0.3208 -0.1301 0.4622 0.080 Uiso 1 1 calc R . .
C23 C 0.2972(3) 0.0163(7) 0.5133(3) 0.0668(17) Uani 1 1 d . . .
H23 H 0.2454 -0.0021 0.4964 0.080 Uiso 1 1 calc R A .
C24 C 0.3272(3) 0.1195(6) 0.5577(3) 0.0581(15) Uani 1 1 d . A .
H24 H 0.2953 0.1716 0.5709 0.070 Uiso 1 1 calc R . .
C25 C 0.3450(3) 0.7056(6) 0.7887(2) 0.0461(13) Uani 1 1 d . . .
C26 C 0.3679(3) 0.8380(6) 0.8169(3) 0.0614(16) Uani 1 1 d . A .
H26 H 0.4125 0.8791 0.8185 0.074 Uiso 1 1 calc R . .
C27 C 0.3261(4) 0.9097(6) 0.8425(3) 0.0683(18) Uani 1 1 d . . .
H27 H 0.3437 0.9976 0.8628 0.082 Uiso 1 1 calc R A .
C28 C 0.2604(4) 0.8575(8) 0.8393(3) 0.0705(18) Uani 1 1 d . A .
H28 H 0.2317 0.9093 0.8560 0.085 Uiso 1 1 calc R . .
C29 C 0.2367(3) 0.7289(8) 0.8115(3) 0.0734(19) Uani 1 1 d . . .
H29 H 0.1912 0.6906 0.8089 0.088 Uiso 1 1 calc R A .
C30 C 0.2787(3) 0.6541(7) 0.7870(3) 0.0603(15) Uani 1 1 d . A .
H30 H 0.2614 0.5643 0.7685 0.072 Uiso 1 1 calc R . .
C5A C 0.4606(12) 0.1184(19) 0.7290(14) 0.047(9) Uiso 0.280(19) 1 d PD A 2
H5AA H 0.4189 0.0612 0.6998 0.056 Uiso 0.280(19) 1 calc PR A 2
H5AB H 0.4502 0.1426 0.7654 0.056 Uiso 0.280(19) 1 calc PR A 2
C6A C 0.5315(15) 0.038(4) 0.749(2) 0.123(14) Uiso 0.280(19) 1 d PD A 2
H6AA H 0.5238 -0.0594 0.7597 0.185 Uiso 0.280(19) 1 calc PR A 2
H6AB H 0.5694 0.0840 0.7854 0.185 Uiso 0.280(19) 1 calc PR A 2
H6AC H 0.5478 0.0361 0.7151 0.185 Uiso 0.280(19) 1 calc PR A 2
C7A C 0.4218(11) 0.456(3) 0.5476(5) 0.091(11) Uiso 0.416(16) 1 d PD A 2
H7AA H 0.4254 0.3702 0.5249 0.109 Uiso 0.416(16) 1 calc PR A 2
H7AB H 0.4598 0.5251 0.5485 0.109 Uiso 0.416(16) 1 calc PR A 2
C8A C 0.3461(13) 0.518(4) 0.5186(15) 0.191(15) Uiso 0.416(16) 1 d PD A 2
H8AA H 0.3326 0.5346 0.4743 0.286 Uiso 0.416(16) 1 calc PR A 2
H8AB H 0.3454 0.6089 0.5388 0.286 Uiso 0.416(16) 1 calc PR A 2
H8AC H 0.3104 0.4532 0.5236 0.286 Uiso 0.416(16) 1 calc PR A 2
C1S C 0.8963(5) 0.8836(8) 0.4815(4) 0.128(3) Uiso 1 1 d D . .
H1S1 H 0.8504 0.8762 0.4436 0.193 Uiso 1 1 calc R . .
H1S2 H 0.9311 0.9467 0.4740 0.193 Uiso 1 1 calc R . .
H1S3 H 0.8850 0.9221 0.5151 0.193 Uiso 1 1 calc R . .
C2S C 0.9304(5) 0.7395(8) 0.4994(5) 0.158(4) Uiso 1 1 d D . .
H2S1 H 0.9796 0.7469 0.5346 0.189 Uiso 1 1 calc R . .
H2S2 H 0.9366 0.6948 0.4640 0.189 Uiso 1 1 calc R . .
C3S C 0.8791(5) 0.6525(9) 0.5176(4) 0.128(3) Uiso 1 1 d D . .
H3S1 H 0.8291 0.6492 0.4833 0.153 Uiso 1 1 calc R . .
H3S2 H 0.8751 0.6940 0.5546 0.153 Uiso 1 1 calc R . .
C4S C 0.9117(6) 0.5065(9) 0.5320(6) 0.181(5) Uiso 1 1 d D . .
H4S1 H 0.9152 0.4683 0.4942 0.217 Uiso 1 1 calc R . .
H4S2 H 0.9629 0.5143 0.5645 0.217 Uiso 1 1 calc R . .
C5S C 0.8704(6) 0.4015(10) 0.5533(6) 0.188(5) Uiso 1 1 d D . .
H5S1 H 0.8198 0.3932 0.5200 0.225 Uiso 1 1 calc R . .
H5S2 H 0.8652 0.4433 0.5898 0.225 Uiso 1 1 calc R . .
C6S C 0.9000(6) 0.2540(10) 0.5709(5) 0.160(4) Uiso 1 1 d D . .
H6S1 H 0.9077 0.2108 0.5363 0.241 Uiso 1 1 calc R . .
H6S2 H 0.8643 0.1972 0.5801 0.241 Uiso 1 1 calc R . .
H6S3 H 0.9472 0.2577 0.6076 0.241 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'
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'
Mo Mo -1.6832 0.6857 '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
N6 Mo1 N2 117.62(17) . . ?
N6 Mo1 N4 119.69(18) . . ?
N2 Mo1 N4 121.02(18) . . ?
N6 Mo1 Mo2 94.21(11) . . ?
N2 Mo1 Mo2 94.12(11) . . ?
N4 Mo1 Mo2 94.57(12) . . ?
N5 Mo2 N1 116.47(17) . . ?
N5 Mo2 N3 120.61(17) . . ?
N1 Mo2 N3 121.18(17) . . ?
N5 Mo2 Mo1 94.35(12) . . ?
N1 Mo2 Mo1 94.56(12) . . ?
N3 Mo2 Mo1 94.26(11) . . ?
B1 N1 C1 122.9(4) . . ?
B1 N1 Mo2 116.6(3) . . ?
C1 N1 Mo2 119.4(3) . . ?
B1 N2 C3 123.4(4) . . ?
B1 N2 Mo1 117.0(3) . . ?
C3 N2 Mo1 119.3(3) . . ?
B2 N3 C5A 124.6(13) . . ?
B2 N3 C5 117.5(5) . . ?
C5A N3 C5 21.2(9) . . ?
B2 N3 Mo2 116.7(3) . . ?
C5A N3 Mo2 114.9(13) . . ?
C5 N3 Mo2 125.8(4) . . ?
B2 N4 C7 119.1(5) . . ?
B2 N4 C7A 122.6(12) . . ?
C7 N4 C7A 21.7(9) . . ?
B2 N4 Mo1 116.4(3) . . ?
C7 N4 Mo1 124.0(4) . . ?
C7A N4 Mo1 118.7(11) . . ?
B3 N5 C9 122.9(4) . . ?
B3 N5 Mo2 116.9(3) . . ?
C9 N5 Mo2 119.6(3) . . ?
B3 N6 C11 123.0(4) . . ?
B3 N6 Mo1 117.0(3) . . ?
C11 N6 Mo1 119.8(3) . . ?
N2 B1 N1 117.3(4) . . ?
N2 B1 C13 121.9(5) . . ?
N1 B1 C13 120.8(5) . . ?
N3 B2 N4 117.9(5) . . ?
N3 B2 C19 122.5(5) . . ?
N4 B2 C19 119.6(5) . . ?
N6 B3 N5 117.3(5) . . ?
N6 B3 C25 121.7(5) . . ?
N5 B3 C25 120.9(5) . . ?
N1 C1 C2 113.7(5) . . ?
N2 C3 C4 113.0(5) . . ?
C6 C5 N3 113.6(6) . . ?
N4 C7 C8 115.4(8) . . ?
C10 C9 N5 114.4(5) . . ?
N6 C11 C12 112.8(4) . . ?
C14 C13 C18 116.9(5) . . ?
C14 C13 B1 122.9(5) . . ?
C18 C13 B1 120.2(5) . . ?
C13 C14 C15 121.6(6) . . ?
C16 C15 C14 120.5(6) . . ?
C17 C16 C15 119.3(6) . . ?
C16 C17 C18 119.7(6) . . ?
C13 C18 C17 122.1(6) . . ?
C20 C19 C24 115.7(5) . . ?
C20 C19 B2 123.2(5) . . ?
C24 C19 B2 121.2(5) . . ?
C19 C20 C21 122.2(5) . . ?
C22 C21 C20 119.6(6) . . ?
C21 C22 C23 120.3(6) . . ?
C22 C23 C24 120.0(6) . . ?
C23 C24 C19 122.3(6) . . ?
C30 C25 C26 116.3(5) . . ?
C30 C25 B3 122.4(5) . . ?
C26 C25 B3 121.3(5) . . ?
C27 C26 C25 120.6(6) . . ?
C28 C27 C26 121.8(6) . . ?
C27 C28 C29 118.5(6) . . ?
C28 C29 C30 120.5(6) . . ?
C29 C30 C25 122.3(6) . . ?
N3 C5A C6A 106.7(19) . . ?
N4 C7A C8A 103.9(17) . . ?
C1S C2S C3S 107.4(7) . . ?
C2S C3S C4S 106.8(7) . . ?
C5S C4S C3S 116.0(8) . . ?
C4S C5S C6S 120.0(9) . . ?
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
Mo1 N6 1.975(4) . ?
Mo1 N2 1.983(4) . ?
Mo1 N4 1.990(4) . ?
Mo1 Mo2 2.1612(6) . ?
Mo2 N5 1.975(4) . ?
Mo2 N1 1.980(4) . ?
Mo2 N3 2.002(4) . ?
N1 B1 1.444(7) . ?
N1 C1 1.471(6) . ?
N2 B1 1.438(7) . ?
N2 C3 1.478(6) . ?
N3 B2 1.429(7) . ?
N3 C5A 1.4801(11) . ?
N3 C5 1.490(8) . ?
N4 B2 1.452(7) . ?
N4 C7 1.462(9) . ?
N4 C7A 1.4803(10) . ?
N5 B3 1.440(7) . ?
N5 C9 1.472(6) . ?
N6 B3 1.437(7) . ?
N6 C11 1.480(6) . ?
B1 C13 1.594(7) . ?
B2 C19 1.578(8) . ?
B3 C25 1.595(8) . ?
C1 C2 1.497(8) . ?
C3 C4 1.488(8) . ?
C5 C6 1.4895(10) . ?
C7 C8 1.4894(10) . ?
C9 C10 1.470(8) . ?
C11 C12 1.507(7) . ?
C13 C14 1.374(7) . ?
C13 C18 1.382(7) . ?
C14 C15 1.384(8) . ?
C15 C16 1.371(9) . ?
C16 C17 1.364(9) . ?
C17 C18 1.389(8) . ?
C19 C20 1.385(8) . ?
C19 C24 1.401(7) . ?
C20 C21 1.393(8) . ?
C21 C22 1.359(8) . ?
C22 C23 1.362(8) . ?
C23 C24 1.374(8) . ?
C25 C30 1.386(7) . ?
C25 C26 1.400(7) . ?
C26 C27 1.386(8) . ?
C27 C28 1.363(9) . ?
C28 C29 1.368(9) . ?
C29 C30 1.385(8) . ?
C5A C6A 1.4899(11) . ?
C7A C8A 1.4899(10) . ?
C1S C2S 1.4988(10) . ?
C2S C3S 1.4992(10) . ?
C3S C4S 1.4997(10) . ?
C4S C5S 1.4993(10) . ?
C5S C6S 1.5006(10) . ?
