#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010188.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_7010188
loop_
_publ_author_name
'Berridge, Timothy E.'
'Barton, Matthew T.'
'Hamor, Thomas A.'
'Jones, Christopher J.'
'McQuillan, Ferida S.'
'Paxton, Keith'
'Rowley, Natalie M.'
_publ_section_title
;
 The syntheses of metallomacrocycles containing unsymmetrical bridging
 ligands and the crystal structures of
 DL-[Mo{HB(3,5-Me2C3HN2)3}(NO)(OC6H4CH2CH2O-4)]2·2CH2Cl2 and
 DL-[W{HB(3,5-Me2C3HN2)3}(NO)(OC6H3NO2-4-CH2CH2O-3)]2·
 CH2Cl2 †
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4645
_journal_paper_doi               10.1039/b006716o
_journal_year                    2000
_chemical_formula_sum            'C48 H64 B2 Cl4 Mo2 N14 O6'
_chemical_formula_weight         1288.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.730(3)
_cell_length_b                   17.167(3)
_cell_length_c                   24.701(5)
_cell_measurement_reflns_used    21958
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      1.44
_cell_volume                     5987(2)
_computing_cell_refinement       'R-Axis II software'
_computing_data_collection       'R-Axis II software'
_computing_data_reduction        TeXsan
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    TeXsan
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku R-Axis II area detector'
_diffrn_measurement_method       'image-plate scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21958
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.654
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0814P)²+1.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1386
_refine_ls_wR_factor_ref         0.1507
_reflns_number_observed          5763
_reflns_number_total             7102
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006716o.txt
_cod_data_source_block           tim725rn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0814P)^2^+1.7498P] 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^)+( 0.0814P)^2^+1.7498P] 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        5987.4(20)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010188
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.47486(4) 0.22596(3) 0.49472(2) 0.0514(2) Uani 1 d . .
Mo2 Mo 0.06796(4) 0.09139(3) 0.66885(2) 0.0574(2) Uani 1 d . .
O1 O 0.3681(3) 0.2703(2) 0.5143(2) 0.0604(11) Uani 1 d . .
O2 O 0.5471(3) 0.1875(2) 0.5657(2) 0.0564(10) Uani 1 d . .
O3 O 0.3904(3) 0.0784(3) 0.4414(2) 0.0840(14) Uani 1 d . .
O4 O 0.1903(3) 0.1391(2) 0.6827(2) 0.0666(12) Uani 1 d . .
O5 O -0.0006(3) 0.1413(3) 0.6010(2) 0.0649(11) Uani 1 d . .
O6 O 0.1061(3) -0.0540(3) 0.6141(2) 0.0864(15) Uani 1 d . .
N1 N 0.5420(3) 0.3403(3) 0.5254(2) 0.0543(12) Uani 1 d . .
N2 N 0.5821(3) 0.3848(3) 0.4923(2) 0.0538(13) Uani 1 d . .
N3 N 0.5990(3) 0.2107(3) 0.4614(2) 0.0565(13) Uani 1 d . .
N4 N 0.6372(3) 0.2743(3) 0.4422(2) 0.0582(13) Uani 1 d . .
N5 N 0.4258(4) 0.2888(3) 0.4126(2) 0.0624(14) Uani 1 d . .
N6 N 0.4851(4) 0.3414(3) 0.3971(2) 0.0584(13) Uani 1 d . .
N7 N 0.4240(3) 0.1382(3) 0.4653(2) 0.0606(13) Uani 1 d . .
N8 N 0.0383(4) 0.2019(3) 0.7088(2) 0.071(2) Uani 1 d . .
N9 N 0.0017(4) 0.1990(3) 0.7543(2) 0.071(2) Uani 1 d . .
N10 N -0.0679(4) 0.0510(3) 0.6803(2) 0.0609(13) Uani 1 d . .
N11 N -0.0948(4) 0.0767(3) 0.7266(2) 0.0648(14) Uani 1 d . .
N12 N 0.1099(4) 0.0449(3) 0.7557(2) 0.0662(14) Uani 1 d . .
N13 N 0.0647(4) 0.0690(3) 0.7941(2) 0.070(2) Uani 1 d . .
N14 N 0.0908(3) 0.0043(3) 0.6371(2) 0.0642(14) Uani 1 d . .
C1 C 0.5146(5) 0.3506(4) 0.6194(3) 0.079(2) Uani 1 d . .
H1A H 0.5184(5) 0.3906(4) 0.6470(3) 0.118 Uiso 1 calc R .
H1B H 0.5526(5) 0.3069(4) 0.6367(3) 0.118 Uiso 1 calc R .
H1C H 0.4499(5) 0.3343(4) 0.6044(3) 0.118 Uiso 1 calc R .
C2 C 0.5500(4) 0.3815(4) 0.5726(3) 0.060(2) Uani 1 d . .
C3 C 0.5942(5) 0.4514(4) 0.5701(3) 0.067(2) Uani 1 d . .
H3 H 0.6078(5) 0.4902(4) 0.5975(3) 0.081 Uiso 1 calc R .
C4 C 0.6142(4) 0.4526(4) 0.5197(3) 0.064(2) Uani 1 d . .
C5 C 0.6631(5) 0.5141(4) 0.4956(3) 0.087(2) Uani 1 d . .
H5A H 0.6363(5) 0.5161(4) 0.4554(3) 0.130 Uiso 1 calc R .
H5B H 0.7294(5) 0.5021(4) 0.5044(3) 0.130 Uiso 1 calc R .
H5C H 0.6551(5) 0.5637(4) 0.5116(3) 0.130 Uiso 1 calc R .
C6 C 0.6394(5) 0.0696(4) 0.4770(3) 0.080(2) Uani 1 d . .
H6A H 0.6528(5) 0.0688(4) 0.5174(3) 0.120 Uiso 1 calc R .
H6B H 0.6808(5) 0.0340(4) 0.4657(3) 0.120 Uiso 1 calc R .
H6C H 0.5748(5) 0.0545(4) 0.4601(3) 0.120 Uiso 1 calc R .
C7 C 0.6545(4) 0.1491(4) 0.4584(3) 0.058(2) Uani 1 d . .
C8 C 0.7261(5) 0.1738(4) 0.4372(3) 0.070(2) Uani 1 d . .
H8 H 0.7739(5) 0.1429(4) 0.4308(3) 0.084 Uiso 1 calc R .
C9 C 0.7147(5) 0.2516(4) 0.4271(3) 0.069(2) Uani 1 d . .
C10 C 0.7743(6) 0.3083(5) 0.4048(4) 0.107(3) Uani 1 d . .
H10A H 0.8238(6) 0.2805(5) 0.3949(4) 0.160 Uiso 1 calc R .
H10B H 0.8017(6) 0.3462(5) 0.4334(4) 0.160 Uiso 1 calc R .
H10C H 0.7351(6) 0.3342(5) 0.3720(4) 0.160 Uiso 1 calc R .
C11 C 0.2612(5) 0.2381(5) 0.3723(3) 0.092(2) Uani 1 d . .
H11A H 0.2287(5) 0.2216(5) 0.3346(3) 0.137 Uiso 1 calc R .
H11B H 0.2185(5) 0.2671(5) 0.3876(3) 0.137 Uiso 1 calc R .
H11C H 0.2836(5) 0.1932(5) 0.3955(3) 0.137 Uiso 1 calc R .
C12 C 0.3441(5) 0.2889(4) 0.3710(3) 0.065(2) Uani 1 d . .
C13 C 0.3497(5) 0.3403(4) 0.3293(3) 0.069(2) Uani 1 d . .
H13 H 0.3022(5) 0.3516(4) 0.2964(3) 0.083 Uiso 1 calc R .
C14 C 0.4391(5) 0.3717(4) 0.3457(3) 0.064(2) Uani 1 d . .
C15 C 0.4865(6) 0.4281(4) 0.3152(3) 0.082(2) Uani 1 d . .
H15A H 0.4430(6) 0.4419(4) 0.2795(3) 0.124 Uiso 1 calc R .
H15B H 0.5415(6) 0.4040(4) 0.3090(3) 0.124 Uiso 1 calc R .
H15C H 0.5049(6) 0.4741(4) 0.3377(3) 0.124 Uiso 1 calc R .
C16 C 0.0936(6) 0.3042(5) 0.6538(4) 0.102(3) Uani 1 d . .
H16A H 0.1153(6) 0.3570(5) 0.6607(4) 0.153 Uiso 1 calc R .
H16B H 0.0446(6) 0.3014(5) 0.6186(4) 0.153 Uiso 1 calc R .
H16C H 0.1454(6) 0.2713(5) 0.6521(4) 0.153 Uiso 1 calc R .
C17 C 0.0553(5) 0.2774(5) 0.7008(4) 0.087(2) Uani 1 d . .
C18 C 0.0297(6) 0.3218(5) 0.7423(4) 0.096(3) Uani 1 d . .
H18 H 0.0342(6) 0.3756(5) 0.7465(4) 0.115 Uiso 1 calc R .
C19 C -0.0026(5) 0.2718(5) 0.7748(4) 0.085(2) Uani 1 d . .
C20 C -0.0373(7) 0.2879(6) 0.8247(4) 0.133(4) Uani 1 d . .
H20A H -0.0052(7) 0.2545(6) 0.8553(4) 0.199 Uiso 1 calc R .
H20B H -0.1042(7) 0.2782(6) 0.8150(4) 0.199 Uiso 1 calc R .
H20C H -0.0250(7) 0.3413(6) 0.8358(4) 0.199 Uiso 1 calc R .
C21 C -0.1354(5) -0.0364(4) 0.5986(3) 0.074(2) Uani 1 d . .
H21A H -0.1983(5) -0.0382(4) 0.5732(3) 0.111 Uiso 1 calc R .
H21B H -0.1125(5) -0.0885(4) 0.6078(3) 0.111 Uiso 1 calc R .
H21C H -0.0944(5) -0.0094(4) 0.5808(3) 0.111 Uiso 1 calc R .
C22 C -0.1369(5) 0.0051(4) 0.6508(3) 0.064(2) Uani 1 d . .
C23 C -0.2088(5) 0.0015(4) 0.6772(3) 0.072(2) Uani 1 d . .
H23 H -0.2654(5) -0.0259(4) 0.6648(3) 0.087 Uiso 1 calc R .
C24 C -0.1796(5) 0.0463(5) 0.7249(3) 0.073(2) Uani 1 d . .
C25 C -0.2287(5) 0.0620(6) 0.7693(3) 0.103(3) Uani 1 d . .
H25A H -0.2870(5) 0.0333(6) 0.7607(3) 0.155 Uiso 1 calc R .
H25B H -0.2419(5) 0.1167(6) 0.7700(3) 0.155 Uiso 1 calc R .
H25C H -0.1887(5) 0.0462(6) 0.8055(3) 0.155 Uiso 1 calc R .
C26 C 0.2396(5) -0.0482(5) 0.7574(3) 0.089(2) Uani 1 d . .
H26A H 0.2043(5) -0.0825(5) 0.7283(3) 0.134 Uiso 1 calc R .
H26B H 0.2847(5) -0.0778(5) 0.7855(3) 0.134 Uiso 1 calc R .
H26C H 0.2723(5) -0.0104(5) 0.7412(3) 0.134 Uiso 1 calc R .
C27 C 0.1746(5) -0.0083(4) 0.7834(3) 0.072(2) Uani 1 d . .
C28 C 0.1694(6) -0.0155(5) 0.8382(3) 0.088(2) Uani 1 d . .
H28 H 0.2070(6) -0.0475(5) 0.8660(3) 0.105 Uiso 1 calc R .
C29 C 0.1005(6) 0.0319(5) 0.8439(3) 0.084(2) Uani 1 d . .
C30 C 0.0630(7) 0.0451(7) 0.8938(3) 0.123(3) Uani 1 d . .
H30A H -0.0035(7) 0.0337(7) 0.8833(3) 0.184 Uiso 1 calc R .
H30B H 0.0731(7) 0.0985(7) 0.9056(3) 0.184 Uiso 1 calc R .
H30C H 0.0956(7) 0.0116(7) 0.9242(3) 0.184 Uiso 1 calc R .
C31 C 0.2805(4) 0.2451(4) 0.5144(3) 0.059(2) Uani 1 d . .
C32 C 0.2082(6) 0.2985(5) 0.5063(4) 0.110(3) Uani 1 d . .
H32 H 0.2210(6) 0.3509(5) 0.5022(4) 0.132 Uiso 1 calc R .
C33 C 0.1176(5) 0.2765(5) 0.5043(4) 0.101(3) Uani 1 d . .
H33 H 0.0702(5) 0.3142(5) 0.4974(4) 0.122 Uiso 1 calc R .
C34 C 0.0950(4) 0.2004(4) 0.5121(3) 0.063(2) Uani 1 d . .
C35 C 0.1682(5) 0.1481(4) 0.5237(3) 0.069(2) Uani 1 d . .
H35 H 0.1559(5) 0.0964(4) 0.5304(3) 0.083 Uiso 1 calc R .
C36 C 0.2609(5) 0.1695(4) 0.5259(3) 0.064(2) Uani 1 d . .
H36 H 0.3092(5) 0.1327(4) 0.5351(3) 0.076 Uiso 1 calc R .
C37 C -0.0066(5) 0.1779(5) 0.5050(3) 0.076(2) Uani 1 d . .
H37A H -0.0338(5) 0.1608(5) 0.4663(3) 0.091 Uiso 1 calc R .
H37B H -0.0407(5) 0.2242(5) 0.5104(3) 0.091 Uiso 1 calc R .
C38 C -0.0239(5) 0.1146(4) 0.5440(3) 0.074(2) Uani 1 d . .
H38A H -0.0899(5) 0.0991(4) 0.5318(3) 0.089 Uiso 1 calc R .
H38B H 0.0143(5) 0.0693(4) 0.5418(3) 0.089 Uiso 1 calc R .
C39 C 0.2757(4) 0.1292(4) 0.6730(3) 0.059(2) Uani 1 d . .
C40 C 0.3066(5) 0.0620(4) 0.6535(3) 0.067(2) Uani 1 d . .
H40 H 0.2665(5) 0.0191(4) 0.6447(3) 0.080 Uiso 1 calc R .
C41 C 0.3964(5) 0.0576(4) 0.6470(3) 0.068(2) Uani 1 d . .
H41 H 0.4158(5) 0.0111(4) 0.6344(3) 0.082 Uiso 1 calc R .
C42 C 0.4584(4) 0.1195(4) 0.6584(2) 0.062(2) Uani 1 d . .
C43 C 0.4272(5) 0.1878(4) 0.6777(3) 0.069(2) Uani 1 d . .
H43 H 0.4671(5) 0.2308(4) 0.6858(3) 0.083 Uiso 1 calc R .
C44 C 0.3379(5) 0.1927(4) 0.6851(3) 0.069(2) Uani 1 d . .
H44 H 0.3188(5) 0.2389(4) 0.6982(3) 0.082 Uiso 1 calc R .
C45 C 0.5564(4) 0.1117(4) 0.6511(3) 0.074(2) Uani 1 d . .
H45A H 0.5844(4) 0.0637(4) 0.6689(3) 0.089 Uiso 1 calc R .
H45B H 0.5951(4) 0.1544(4) 0.6708(3) 0.089 Uiso 1 calc R .
C46 C 0.5601(5) 0.1115(4) 0.5899(3) 0.064(2) Uani 1 d . .
H46A H 0.6208(5) 0.0911(4) 0.5884(3) 0.077 Uiso 1 calc R .
H46B H 0.5110(5) 0.0772(4) 0.5677(3) 0.077 Uiso 1 calc R .
B1 B 0.5858(5) 0.3549(4) 0.4346(3) 0.061(2) Uani 1 d . .
H1 H 0.6188(5) 0.3924(4) 0.4169(3) 0.074 Uiso 1 calc R .
B2 B -0.0243(6) 0.1210(5) 0.7748(3) 0.073(2) Uani 1 d . .
H2 H -0.0517(6) 0.1289(5) 0.8061(3) 0.088 Uiso 1 calc R .
Cl1 Cl -0.1788(3) 0.3114(2) 0.56892(13) 0.1587(13) Uani 1 d . .
Cl2 Cl -0.2293(2) 0.2557(2) 0.66839(15) 0.1480(11) Uani 1 d . .
Cl3 Cl 0.4179(4) 0.3861(2) 0.7744(2) 0.239(2) Uani 1 d . .
Cl4 Cl 0.5994(3) 0.3208(3) 0.78456(14) 0.233(3) Uani 1 d . .
C47 C -0.2146(9) 0.2345(7) 0.6032(6) 0.161(5) Uani 1 d . .
H47A H -0.2741(9) 0.2147(7) 0.5791(6) 0.193 Uiso 1 calc R .
H47B H -0.1682(9) 0.1930(7) 0.6079(6) 0.193 Uiso 1 calc R .
C48 C 0.5055(9) 0.3213(7) 0.8099(4) 0.150(5) Uani 1 d . .
H48A H 0.5261(9) 0.3352(7) 0.8496(4) 0.179 Uiso 1 calc R .
H48B H 0.4790(9) 0.2693(7) 0.8069(4) 0.179 Uiso 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
N7 Mo1 O2 98.4(2) . . ?
N7 Mo1 O1 99.3(2) . . ?
O2 Mo1 O1 100.9(2) . . ?
N7 Mo1 N3 92.6(2) . . ?
O2 Mo1 N3 89.8(2) . . ?
O1 Mo1 N3 162.6(2) . . ?
N7 Mo1 N5 92.8(2) . . ?
O2 Mo1 N5 164.5(2) . . ?
O1 Mo1 N5 87.8(2) . . ?
N3 Mo1 N5 78.9(2) . . ?
N7 Mo1 N1 175.2(2) . . ?
O2 Mo1 N1 85.0(2) . . ?
O1 Mo1 N1 83.2(2) . . ?
N3 Mo1 N1 84.1(2) . . ?
N5 Mo1 N1 83.2(2) . . ?
N14 Mo2 O5 96.4(2) . . ?
N14 Mo2 O4 98.8(2) . . ?
O5 Mo2 O4 101.6(2) . . ?
N14 Mo2 N12 95.1(2) . . ?
O5 Mo2 N12 162.5(2) . . ?
O4 Mo2 N12 89.6(2) . . ?
N14 Mo2 N10 94.9(2) . . ?
O5 Mo2 N10 88.9(2) . . ?
O4 Mo2 N10 161.7(2) . . ?
N12 Mo2 N10 77.0(2) . . ?
N14 Mo2 N8 179.8(2) . . ?
O5 Mo2 N8 83.4(2) . . ?
O4 Mo2 N8 81.4(2) . . ?
N12 Mo2 N8 85.0(2) . . ?
N10 Mo2 N8 85.0(2) . . ?
C31 O1 Mo1 135.6(4) . . ?
C46 O2 Mo1 132.8(4) . . ?
C39 O4 Mo2 141.7(4) . . ?
C38 O5 Mo2 130.2(4) . . ?
C2 N1 N2 106.2(5) . . ?
C2 N1 Mo1 132.9(4) . . ?
N2 N1 Mo1 120.8(4) . . ?
C4 N2 N1 109.2(5) . . ?
C4 N2 B1 130.5(6) . . ?
N1 N2 B1 120.3(5) . . ?
C7 N3 N4 106.7(5) . . ?
C7 N3 Mo1 133.4(4) . . ?
N4 N3 Mo1 119.7(4) . . ?
C9 N4 N3 109.1(5) . . ?
C9 N4 B1 129.8(6) . . ?
N3 N4 B1 120.8(5) . . ?
C12 N5 N6 106.7(5) . . ?
C12 N5 Mo1 133.2(5) . . ?
N6 N5 Mo1 120.1(4) . . ?
C14 N6 N5 108.8(5) . . ?
C14 N6 B1 130.4(6) . . ?
N5 N6 B1 120.8(5) . . ?
O3 N7 Mo1 175.3(5) . . ?
C17 N8 N9 106.6(6) . . ?
C17 N8 Mo2 133.1(6) . . ?
N9 N8 Mo2 120.0(4) . . ?
C19 N9 N8 110.1(6) . . ?
C19 N9 B2 130.1(7) . . ?
N8 N9 B2 119.8(6) . . ?
C22 N10 N11 106.6(5) . . ?
C22 N10 Mo2 134.1(4) . . ?
N11 N10 Mo2 119.2(4) . . ?
C24 N11 N10 109.5(5) . . ?
C24 N11 B2 129.2(6) . . ?
N10 N11 B2 120.5(5) . . ?
C27 N12 N13 105.4(6) . . ?
C27 N12 Mo2 134.1(5) . . ?
N13 N12 Mo2 120.5(4) . . ?
C29 N13 N12 110.3(6) . . ?
C29 N13 B2 129.0(7) . . ?
N12 N13 B2 119.9(5) . . ?
O6 N14 Mo2 178.1(5) . . ?
N1 C2 C3 110.2(6) . . ?
N1 C2 C1 121.5(6) . . ?
C3 C2 C1 128.3(6) . . ?
C4 C3 C2 106.6(6) . . ?
C3 C4 N2 107.8(6) . . ?
C3 C4 C5 129.1(6) . . ?
N2 C4 C5 123.1(7) . . ?
N3 C7 C8 108.8(6) . . ?
N3 C7 C6 123.9(6) . . ?
C8 C7 C6 127.3(6) . . ?
C9 C8 C7 107.8(6) . . ?
N4 C9 C8 107.6(6) . . ?
N4 C9 C10 122.4(7) . . ?
C8 C9 C10 130.0(7) . . ?
N5 C12 C13 109.9(6) . . ?
N5 C12 C11 122.6(6) . . ?
C13 C12 C11 127.5(6) . . ?
C14 C13 C12 106.8(6) . . ?
N6 C14 C13 107.8(6) . . ?
N6 C14 C15 122.1(6) . . ?
C13 C14 C15 130.1(6) . . ?
N8 C17 C18 108.3(8) . . ?
N8 C17 C16 122.4(8) . . ?
C18 C17 C16 129.3(8) . . ?
C19 C18 C17 107.5(7) . . ?
C18 C19 N9 107.5(7) . . ?
C18 C19 C20 129.5(8) . . ?
N9 C19 C20 123.0(9) . . ?
N10 C22 C23 109.7(6) . . ?
N10 C22 C21 124.4(6) . . ?
C23 C22 C21 126.0(6) . . ?
C24 C23 C22 106.4(6) . . ?
N11 C24 C23 107.9(6) . . ?
N11 C24 C25 123.0(6) . . ?
C23 C24 C25 129.1(7) . . ?
N12 C27 C28 109.1(7) . . ?
N12 C27 C26 123.2(7) . . ?
C28 C27 C26 127.7(7) . . ?
C29 C28 C27 107.7(7) . . ?
C28 C29 N13 107.5(7) . . ?
C28 C29 C30 130.1(8) . . ?
N13 C29 C30 122.4(8) . . ?
O1 C31 C36 123.7(6) . . ?
O1 C31 C32 118.8(6) . . ?
C36 C31 C32 117.3(6) . . ?
C33 C32 C31 121.7(7) . . ?
C32 C33 C34 121.8(7) . . ?
C35 C34 C33 116.4(6) . . ?
C35 C34 C37 123.6(6) . . ?
C33 C34 C37 119.9(6) . . ?
C34 C35 C36 122.6(6) . . ?
C31 C36 C35 119.9(6) . . ?
C34 C37 C38 116.7(6) . . ?
O5 C38 C37 111.1(6) . . ?
O4 C39 C40 125.7(6) . . ?
O4 C39 C44 116.5(6) . . ?
C40 C39 C44 117.8(6) . . ?
C39 C40 C41 120.7(6) . . ?
C42 C41 C40 122.3(7) . . ?
C41 C42 C43 117.1(6) . . ?
C41 C42 C45 120.4(7) . . ?
C43 C42 C45 122.4(6) . . ?
C44 C43 C42 121.1(6) . . ?
C43 C44 C39 120.9(7) . . ?
C42 C45 C46 115.0(5) . . ?
O2 C46 C45 111.9(5) . . ?
N6 B1 N2 109.3(5) . . ?
N6 B1 N4 107.0(5) . . ?
N2 B1 N4 109.2(5) . . ?
N9 B2 N11 110.9(6) . . ?
N9 B2 N13 109.9(6) . . ?
N11 B2 N13 106.2(6) . . ?
Cl2 C47 Cl1 115.6(6) . . ?
Cl4 C48 Cl3 112.8(6) . . ?
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 N7 1.747(5) . ?
Mo1 O2 1.893(4) . ?
Mo1 O1 1.929(4) . ?
Mo1 N3 2.223(5) . ?
Mo1 N5 2.229(5) . ?
Mo1 N1 2.231(5) . ?
Mo2 N14 1.764(5) . ?
Mo2 O5 1.897(4) . ?
Mo2 O4 1.919(4) . ?
Mo2 N12 2.207(6) . ?
Mo2 N10 2.211(5) . ?
Mo2 N8 2.238(6) . ?
O1 C31 1.361(7) . ?
O2 C46 1.425(7) . ?
O3 N7 1.217(6) . ?
O4 C39 1.358(7) . ?
O5 C38 1.427(7) . ?
O6 N14 1.204(6) . ?
N1 C2 1.340(7) . ?
N1 N2 1.370(6) . ?
N2 C4 1.361(8) . ?
N2 B1 1.531(9) . ?
N3 C7 1.353(7) . ?
N3 N4 1.375(7) . ?
N4 C9 1.355(8) . ?
N4 B1 1.563(9) . ?
N5 C12 1.341(8) . ?
N5 N6 1.383(7) . ?
N6 C14 1.361(7) . ?
N6 B1 1.526(9) . ?
N8 C17 1.345(9) . ?
N8 N9 1.378(8) . ?
N9 C19 1.357(9) . ?
N9 B2 1.519(10) . ?
N10 C22 1.326(8) . ?
N10 N11 1.385(7) . ?
N11 C24 1.342(8) . ?
N11 B2 1.540(9) . ?
N12 C27 1.355(8) . ?
N12 N13 1.367(7) . ?
N13 C29 1.352(9) . ?
N13 B2 1.546(10) . ?
C1 C2 1.493(9) . ?
C2 C3 1.375(9) . ?
C3 C4 1.359(9) . ?
C4 C5 1.494(9) . ?
C6 C7 1.477(9) . ?
C7 C8 1.371(9) . ?
C8 C9 1.361(9) . ?
C9 C10 1.517(10) . ?
C11 C12 1.509(10) . ?
C12 C13 1.377(9) . ?
C13 C14 1.372(9) . ?
C14 C15 1.513(9) . ?
C16 C17 1.500(11) . ?
C17 C18 1.413(11) . ?
C18 C19 1.352(11) . ?
C19 C20 1.487(12) . ?
C21 C22 1.480(9) . ?
C22 C23 1.394(9) . ?
C23 C24 1.369(9) . ?
C24 C25 1.500(10) . ?
C26 C27 1.467(10) . ?
C27 C28 1.382(10) . ?
C28 C29 1.340(11) . ?
C29 C30 1.504(11) . ?
C31 C36 1.376(8) . ?
C31 C32 1.377(9) . ?
C32 C33 1.374(10) . ?
C33 C34 1.376(10) . ?
C34 C35 1.369(9) . ?
C34 C37 1.506(9) . ?
C35 C36 1.400(9) . ?
C37 C38 1.522(9) . ?
C39 C40 1.375(9) . ?
C39 C44 1.401(9) . ?
C40 C41 1.380(9) . ?
C41 C42 1.377(9) . ?
C42 C43 1.392(9) . ?
C42 C45 1.511(9) . ?
C43 C44 1.381(9) . ?
C45 C46 1.528(9) . ?
Cl1 C47 1.730(13) . ?
Cl2 C47 1.724(12) . ?
Cl3 C48 1.739(12) . ?
Cl4 C48 1.671(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Mo1 O1 C31 7.5(6) . . . . ?
O2 Mo1 O1 C31 -93.0(6) . . . . ?
N3 Mo1 O1 C31 139.9(6) . . . . ?
N5 Mo1 O1 C31 100.0(6) . . . . ?
N1 Mo1 O1 C31 -176.6(6) . . . . ?
N7 Mo1 O2 C46 0.9(5) . . . . ?
O1 Mo1 O2 C46 102.1(5) . . . . ?
N3 Mo1 O2 C46 -91.7(5) . . . . ?
N5 Mo1 O2 C46 -135.1(7) . . . . ?
N1 Mo1 O2 C46 -175.8(5) . . . . ?
N14 Mo2 O4 C39 5.7(7) . . . . ?
O5 Mo2 O4 C39 -92.8(6) . . . . ?
N12 Mo2 O4 C39 100.8(7) . . . . ?
N10 Mo2 O4 C39 143.4(7) . . . . ?
N8 Mo2 O4 C39 -174.2(7) . . . . ?
N14 Mo2 O5 C38 -0.1(5) . . . . ?
O4 Mo2 O5 C38 100.3(5) . . . . ?
N12 Mo2 O5 C38 -130.9(7) . . . . ?
N10 Mo2 O5 C38 -94.9(5) . . . . ?
N8 Mo2 O5 C38 -179.9(5) . . . . ?
N7 Mo1 N1 C2 171.3(23) . . . . ?
O2 Mo1 N1 C2 -51.9(5) . . . . ?
O1 Mo1 N1 C2 49.7(5) . . . . ?
N3 Mo1 N1 C2 -142.3(5) . . . . ?
N5 Mo1 N1 C2 138.2(6) . . . . ?
N7 Mo1 N1 N2 -5.2(26) . . . . ?
O2 Mo1 N1 N2 131.6(4) . . . . ?
O1 Mo1 N1 N2 -126.8(4) . . . . ?
N3 Mo1 N1 N2 41.3(4) . . . . ?
N5 Mo1 N1 N2 -38.3(4) . . . . ?
C2 N1 N2 C4 0.1(6) . . . . ?
Mo1 N1 N2 C4 177.4(4) . . . . ?
C2 N1 N2 B1 179.7(5) . . . . ?
Mo1 N1 N2 B1 -3.0(6) . . . . ?
N7 Mo1 N3 C7 -42.6(5) . . . . ?
O2 Mo1 N3 C7 55.8(5) . . . . ?
O1 Mo1 N3 C7 -175.7(5) . . . . ?
N5 Mo1 N3 C7 -135.0(5) . . . . ?
N1 Mo1 N3 C7 140.9(5) . . . . ?
N7 Mo1 N3 N4 142.5(4) . . . . ?
O2 Mo1 N3 N4 -119.1(4) . . . . ?
O1 Mo1 N3 N4 9.4(8) . . . . ?
N5 Mo1 N3 N4 50.1(4) . . . . ?
N1 Mo1 N3 N4 -34.0(4) . . . . ?
C7 N3 N4 C9 0.5(7) . . . . ?
Mo1 N3 N4 C9 176.6(4) . . . . ?
C7 N3 N4 B1 174.4(5) . . . . ?
Mo1 N3 N4 B1 -9.5(7) . . . . ?
N7 Mo1 N5 C12 42.5(6) . . . . ?
O2 Mo1 N5 C12 179.0(6) . . . . ?
O1 Mo1 N5 C12 -56.7(6) . . . . ?
N3 Mo1 N5 C12 134.6(6) . . . . ?
N1 Mo1 N5 C12 -140.1(6) . . . . ?
N7 Mo1 N5 N6 -139.1(4) . . . . ?
O2 Mo1 N5 N6 -2.6(10) . . . . ?
O1 Mo1 N5 N6 121.8(4) . . . . ?
N3 Mo1 N5 N6 -47.0(4) . . . . ?
N1 Mo1 N5 N6 38.3(4) . . . . ?
C12 N5 N6 C14 -1.2(7) . . . . ?
Mo1 N5 N6 C14 180.0(4) . . . . ?
C12 N5 N6 B1 -178.8(5) . . . . ?
Mo1 N5 N6 B1 2.4(7) . . . . ?
O2 Mo1 N7 O3 -131.9(58) . . . . ?
O1 Mo1 N7 O3 125.5(58) . . . . ?
N3 Mo1 N7 O3 -41.7(58) . . . . ?
N5 Mo1 N7 O3 37.3(58) . . . . ?
N1 Mo1 N7 O3 4.5(77) . . . . ?
N14 Mo2 N8 C17 -100.0(637) . . . . ?
O5 Mo2 N8 C17 -55.3(6) . . . . ?
O4 Mo2 N8 C17 47.5(6) . . . . ?
N12 Mo2 N8 C17 137.8(7) . . . . ?
N10 Mo2 N8 C17 -144.8(7) . . . . ?
N14 Mo2 N8 N9 86.0(637) . . . . ?
O5 Mo2 N8 N9 130.6(5) . . . . ?
O4 Mo2 N8 N9 -126.6(5) . . . . ?
N12 Mo2 N8 N9 -36.3(4) . . . . ?
N10 Mo2 N8 N9 41.1(4) . . . . ?
C17 N8 N9 C19 -1.0(7) . . . . ?
Mo2 N8 N9 C19 174.5(4) . . . . ?
C17 N8 N9 B2 -179.3(6) . . . . ?
Mo2 N8 N9 B2 -3.8(7) . . . . ?
N14 Mo2 N10 C22 -34.1(6) . . . . ?
O5 Mo2 N10 C22 62.2(6) . . . . ?
O4 Mo2 N10 C22 -172.2(6) . . . . ?
N12 Mo2 N10 C22 -128.3(6) . . . . ?
N8 Mo2 N10 C22 145.7(6) . . . . ?
N14 Mo2 N10 N11 147.1(4) . . . . ?
O5 Mo2 N10 N11 -116.5(4) . . . . ?
O4 Mo2 N10 N11 9.1(9) . . . . ?
N12 Mo2 N10 N11 53.0(4) . . . . ?
N8 Mo2 N10 N11 -33.0(4) . . . . ?
C22 N10 N11 C24 0.0(7) . . . . ?
Mo2 N10 N11 C24 179.1(4) . . . . ?
C22 N10 N11 B2 170.5(6) . . . . ?
Mo2 N10 N11 B2 -10.5(7) . . . . ?
N14 Mo2 N12 C27 32.4(6) . . . . ?
O5 Mo2 N12 C27 163.3(6) . . . . ?
O4 Mo2 N12 C27 -66.4(6) . . . . ?
N10 Mo2 N12 C27 126.2(6) . . . . ?
N8 Mo2 N12 C27 -147.9(6) . . . . ?
N14 Mo2 N12 N13 -145.9(5) . . . . ?
O5 Mo2 N12 N13 -15.0(9) . . . . ?
O4 Mo2 N12 N13 115.3(5) . . . . ?
N10 Mo2 N12 N13 -52.1(4) . . . . ?
N8 Mo2 N12 N13 33.9(5) . . . . ?
C27 N12 N13 C29 0.0(7) . . . . ?
Mo2 N12 N13 C29 178.7(5) . . . . ?
C27 N12 N13 B2 -170.9(6) . . . . ?
Mo2 N12 N13 B2 7.8(8) . . . . ?
O5 Mo2 N14 O6 24.9(143) . . . . ?
O4 Mo2 N14 O6 -78.0(143) . . . . ?
N12 Mo2 N14 O6 -168.3(143) . . . . ?
N10 Mo2 N14 O6 114.3(143) . . . . ?
N8 Mo2 N14 O6 69.5(696) . . . . ?
N2 N1 C2 C3 0.1(7) . . . . ?
Mo1 N1 C2 C3 -176.7(4) . . . . ?
N2 N1 C2 C1 -179.3(6) . . . . ?
Mo1 N1 C2 C1 3.8(9) . . . . ?
N1 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 179.1(7) . . . . ?
C2 C3 C4 N2 0.3(7) . . . . ?
C2 C3 C4 C5 -179.0(6) . . . . ?
N1 N2 C4 C3 -0.2(7) . . . . ?
B1 N2 C4 C3 -179.8(6) . . . . ?
N1 N2 C4 C5 179.1(6) . . . . ?
B1 N2 C4 C5 -0.5(10) . . . . ?
N4 N3 C7 C8 -0.4(7) . . . . ?
Mo1 N3 C7 C8 -175.7(4) . . . . ?
N4 N3 C7 C6 177.9(6) . . . . ?
Mo1 N3 C7 C6 2.6(9) . . . . ?
N3 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C9 -178.1(6) . . . . ?
N3 N4 C9 C8 -0.4(7) . . . . ?
B1 N4 C9 C8 -173.6(6) . . . . ?
N3 N4 C9 C10 -179.1(6) . . . . ?
B1 N4 C9 C10 7.6(11) . . . . ?
C7 C8 C9 N4 0.2(8) . . . . ?
C7 C8 C9 C10 178.8(7) . . . . ?
N6 N5 C12 C13 0.0(7) . . . . ?
Mo1 N5 C12 C13 178.6(5) . . . . ?
N6 N5 C12 C11 179.5(6) . . . . ?
Mo1 N5 C12 C11 -1.9(10) . . . . ?
N5 C12 C13 C14 1.1(8) . . . . ?
C11 C12 C13 C14 -178.4(7) . . . . ?
N5 N6 C14 C13 1.9(7) . . . . ?
B1 N6 C14 C13 179.2(6) . . . . ?
N5 N6 C14 C15 -176.6(6) . . . . ?
B1 N6 C14 C15 0.7(10) . . . . ?
C12 C13 C14 N6 -1.8(7) . . . . ?
C12 C13 C14 C15 176.5(7) . . . . ?
N9 N8 C17 C18 0.6(8) . . . . ?
Mo2 N8 C17 C18 -174.1(5) . . . . ?
N9 N8 C17 C16 -178.4(7) . . . . ?
Mo2 N8 C17 C16 6.9(11) . . . . ?
N8 C17 C18 C19 0.0(9) . . . . ?
C16 C17 C18 C19 178.9(8) . . . . ?
C17 C18 C19 N9 -0.6(9) . . . . ?
C17 C18 C19 C20 179.2(8) . . . . ?
N8 N9 C19 C18 1.0(8) . . . . ?
B2 N9 C19 C18 179.1(7) . . . . ?
N8 N9 C19 C20 -178.8(7) . . . . ?
B2 N9 C19 C20 -0.7(12) . . . . ?
N11 N10 C22 C23 0.7(7) . . . . ?
Mo2 N10 C22 C23 -178.1(4) . . . . ?
N11 N10 C22 C21 -178.3(6) . . . . ?
Mo2 N10 C22 C21 2.8(10) . . . . ?
N10 C22 C23 C24 -1.1(8) . . . . ?
C21 C22 C23 C24 177.9(6) . . . . ?
N10 N11 C24 C23 -0.7(8) . . . . ?
B2 N11 C24 C23 -170.1(7) . . . . ?
N10 N11 C24 C25 179.5(7) . . . . ?
B2 N11 C24 C25 10.1(12) . . . . ?
C22 C23 C24 N11 1.1(8) . . . . ?
C22 C23 C24 C25 -179.1(8) . . . . ?
N13 N12 C27 C28 -0.7(7) . . . . ?
Mo2 N12 C27 C28 -179.2(5) . . . . ?
N13 N12 C27 C26 -179.2(6) . . . . ?
Mo2 N12 C27 C26 2.3(10) . . . . ?
N12 C27 C28 C29 1.2(9) . . . . ?
C26 C27 C28 C29 179.6(7) . . . . ?
C27 C28 C29 N13 -1.1(9) . . . . ?
C27 C28 C29 C30 177.9(8) . . . . ?
N12 N13 C29 C28 0.7(8) . . . . ?
B2 N13 C29 C28 170.6(7) . . . . ?
N12 N13 C29 C30 -178.4(7) . . . . ?
B2 N13 C29 C30 -8.6(12) . . . . ?
Mo1 O1 C31 C36 33.8(9) . . . . ?
Mo1 O1 C31 C32 -150.9(6) . . . . ?
O1 C31 C32 C33 178.1(8) . . . . ?
C36 C31 C32 C33 -6.3(13) . . . . ?
C31 C32 C33 C34 2.3(16) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C32 C33 C34 C37 -175.2(8) . . . . ?
C33 C34 C35 C36 -2.0(11) . . . . ?
C37 C34 C35 C36 175.1(6) . . . . ?
O1 C31 C36 C35 -178.5(6) . . . . ?
C32 C31 C36 C35 6.1(10) . . . . ?
C34 C35 C36 C31 -2.1(10) . . . . ?
C35 C34 C37 C38 38.1(10) . . . . ?
C33 C34 C37 C38 -145.0(8) . . . . ?
Mo2 O5 C38 C37 -135.4(5) . . . . ?
C34 C37 C38 O5 68.1(8) . . . . ?
Mo2 O4 C39 C40 -12.8(11) . . . . ?
Mo2 O4 C39 C44 168.6(5) . . . . ?
O4 C39 C40 C41 -177.7(6) . . . . ?
C44 C39 C40 C41 0.8(10) . . . . ?
C39 C40 C41 C42 -1.2(10) . . . . ?
C40 C41 C42 C43 0.7(9) . . . . ?
C40 C41 C42 C45 179.5(6) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C45 C42 C43 C44 -178.7(6) . . . . ?
C42 C43 C44 C39 -0.4(10) . . . . ?
O4 C39 C44 C43 178.6(6) . . . . ?
C40 C39 C44 C43 0.0(10) . . . . ?
C41 C42 C45 C46 74.3(8) . . . . ?
C43 C42 C45 C46 -107.0(7) . . . . ?
Mo1 O2 C46 C45 -136.5(5) . . . . ?
C42 C45 C46 O2 75.7(8) . . . . ?
C14 N6 B1 N2 122.6(7) . . . . ?
N5 N6 B1 N2 -60.4(7) . . . . ?
C14 N6 B1 N4 -119.2(7) . . . . ?
N5 N6 B1 N4 57.8(7) . . . . ?
C4 N2 B1 N6 -119.7(6) . . . . ?
N1 N2 B1 N6 60.7(7) . . . . ?
C4 N2 B1 N4 123.5(6) . . . . ?
N1 N2 B1 N4 -56.1(7) . . . . ?
C9 N4 B1 N6 118.6(7) . . . . ?
N3 N4 B1 N6 -54.0(7) . . . . ?
C9 N4 B1 N2 -123.2(7) . . . . ?
N3 N4 B1 N2 64.3(7) . . . . ?
C19 N9 B2 N11 126.2(7) . . . . ?
N8 N9 B2 N11 -55.8(8) . . . . ?
C19 N9 B2 N13 -116.7(8) . . . . ?
N8 N9 B2 N13 61.3(8) . . . . ?
C24 N11 B2 N9 -126.2(7) . . . . ?
N10 N11 B2 N9 65.5(8) . . . . ?
C24 N11 B2 N13 114.5(8) . . . . ?
N10 N11 B2 N13 -53.9(8) . . . . ?
C29 N13 B2 N9 126.5(8) . . . . ?
N12 N13 B2 N9 -64.4(8) . . . . ?
C29 N13 B2 N11 -113.5(8) . . . . ?
N12 N13 B2 N11 55.6(8) . . . . ?
