#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010503.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_7010503
loop_
_publ_author_name
'Adams, Christopher J.'
'Anderson, Kirsty M.'
'Bartlett, Ian M.'
'Connelly, Neil G.'
'Orpen, A. Guy'
'Paget, Timothy J.'
'Phetmung, Hirihattaya'
'Smith, David W.'
_publ_section_title
;
 Molybdenum-based alkyne--isocyanide coupling reactions: synthesis of a
 reactive diiminometallacyclopentene complex
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1284
_journal_paper_doi               10.1039/b010018h
_journal_year                    2001
_chemical_formula_sum            'C38 H44 B Cl2 F4 Mo N3'
_chemical_formula_weight         796.41
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.917(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.989(5)
_cell_length_b                   15.553(5)
_cell_length_c                   16.489(5)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3748(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens CCD Area Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0952
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19503
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.987650
_exptl_absorpt_correction_T_min  0.835985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                3923
_reflns_number_total             6568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010018h.txt
_cod_data_source_block           5
_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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010503
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_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 0.74196(3) -0.12953(3) 0.24813(3) 0.02202(15) Uani 1 1 d . . .
N1 N 0.5609(3) -0.0890(3) 0.2849(3) 0.0335(12) Uani 1 1 d . . .
N2 N 0.8502(3) -0.1072(3) 0.1173(3) 0.0278(11) Uani 1 1 d . . .
C1 C 0.6275(4) -0.1029(4) 0.2753(4) 0.0288(14) Uani 1 1 d . . .
C2 C 0.8212(4) -0.1166(4) 0.1702(4) 0.0279(13) Uani 1 1 d . . .
N3 N 0.7340(3) 0.0098(3) 0.2260(3) 0.0260(12) Uani 1 1 d . . .
C3 C 0.7878(3) -0.0100(4) 0.3043(4) 0.0256(14) Uani 1 1 d . . .
C4 C 0.8418(4) 0.0430(3) 0.3833(4) 0.0315(15) Uani 1 1 d . . .
H5A H 0.9071 0.0401 0.3932 0.038 Uiso 1 1 calc R . .
H5B H 0.8361 0.0175 0.4358 0.038 Uiso 1 1 calc R . .
C11 C 0.7853(4) -0.2699(4) 0.2557(4) 0.0282(14) Uani 1 1 d . . .
C12 C 0.8647(4) -0.2261(3) 0.3136(4) 0.0277(14) Uani 1 1 d . . .
C13 C 0.8476(4) -0.1899(4) 0.3848(4) 0.0261(14) Uani 1 1 d . . .
C14 C 0.7577(4) -0.2143(3) 0.3728(3) 0.0241(13) Uani 1 1 d . . .
C15 C 0.7173(4) -0.2630(3) 0.2908(4) 0.0253(13) Uani 1 1 d . . .
C16 C 0.7756(4) -0.3237(4) 0.1770(4) 0.0405(16) Uani 1 1 d . . .
H16A H 0.7875 -0.3841 0.1951 0.061 Uiso 1 1 calc R . .
H16B H 0.8196 -0.3043 0.1534 0.061 Uiso 1 1 calc R . .
H16C H 0.7134 -0.3180 0.1312 0.061 Uiso 1 1 calc R . .
C17 C 0.9570(4) -0.2254(4) 0.3108(4) 0.0381(16) Uani 1 1 d . . .
H17A H 0.9978 -0.2647 0.3560 0.057 Uiso 1 1 calc R . .
H17B H 0.9823 -0.1671 0.3225 0.057 Uiso 1 1 calc R . .
H17C H 0.9514 -0.2440 0.2520 0.057 Uiso 1 1 calc R . .
C18 C 0.9182(4) -0.1489(4) 0.4658(4) 0.0351(15) Uani 1 1 d . . .
H18A H 0.9554 -0.1936 0.5061 0.053 Uiso 1 1 calc R . .
H18B H 0.8878 -0.1145 0.4957 0.053 Uiso 1 1 calc R . .
H18C H 0.9575 -0.1116 0.4484 0.053 Uiso 1 1 calc R . .
C19 C 0.7194(4) -0.2029(4) 0.4410(4) 0.0347(15) Uani 1 1 d . . .
H19A H 0.7445 -0.2472 0.4869 0.052 Uiso 1 1 calc R . .
H19B H 0.6526 -0.2083 0.4128 0.052 Uiso 1 1 calc R . .
H19C H 0.7359 -0.1459 0.4681 0.052 Uiso 1 1 calc R . .
C20 C 0.6278(4) -0.3100(4) 0.2587(4) 0.0377(16) Uani 1 1 d . . .
H20A H 0.6391 -0.3716 0.2706 0.057 Uiso 1 1 calc R . .
H20B H 0.5945 -0.3008 0.1947 0.057 Uiso 1 1 calc R . .
H20C H 0.5912 -0.2883 0.2897 0.057 Uiso 1 1 calc R . .
C21 C 0.4867(4) -0.0706(4) 0.3074(4) 0.0395(17) Uani 1 1 d . . .
C22 C 0.4082(4) -0.1207(5) 0.2706(5) 0.055(2) Uani 1 1 d . . .
C23 C 0.3384(5) -0.1027(6) 0.2980(6) 0.072(3) Uani 1 1 d . . .
H23A H 0.2836 -0.1355 0.2754 0.086 Uiso 1 1 calc R . .
C24 C 0.3482(5) -0.0381(7) 0.3573(6) 0.072(3) Uani 1 1 d . . .
H24A H 0.3008 -0.0283 0.3769 0.086 Uiso 1 1 calc R . .
C25 C 0.4241(5) 0.0126(5) 0.3890(5) 0.060(2) Uani 1 1 d . . .
H25 H 0.4271 0.0592 0.4273 0.072 Uiso 1 1 calc R . .
C26 C 0.4974(4) -0.0028(4) 0.3659(4) 0.0436(18) Uani 1 1 d . . .
C27 C 0.3989(5) -0.1919(5) 0.2044(6) 0.083(3) Uani 1 1 d . . .
H27A H 0.3342 -0.1996 0.1652 0.124 Uiso 1 1 calc R . .
H27B H 0.4233 -0.2456 0.2364 0.124 Uiso 1 1 calc R . .
H27C H 0.4333 -0.1763 0.1691 0.124 Uiso 1 1 calc R . .
C28 C 0.5821(4) 0.0510(4) 0.4006(5) 0.0532(19) Uani 1 1 d . . .
H28A H 0.5924 0.0757 0.3508 0.080 Uiso 1 1 calc R . .
H28B H 0.6345 0.0152 0.4364 0.080 Uiso 1 1 calc R . .
H28C H 0.5748 0.0974 0.4374 0.080 Uiso 1 1 calc R . .
C31 C 0.7185(4) 0.0831(3) 0.1694(4) 0.0259(13) Uani 1 1 d . . .
C32 C 0.7934(4) 0.1243(4) 0.1626(4) 0.0317(14) Uani 1 1 d . . .
C33 C 0.7752(4) 0.1943(4) 0.1064(4) 0.0431(17) Uani 1 1 d . . .
H33A H 0.8247 0.2241 0.1012 0.052 Uiso 1 1 calc R . .
C34 C 0.6877(5) 0.2217(4) 0.0581(5) 0.0511(19) Uani 1 1 d . . .
H34A H 0.6771 0.2704 0.0205 0.061 Uiso 1 1 calc R . .
C35 C 0.6150(4) 0.1794(4) 0.0638(4) 0.0429(17) Uani 1 1 d . . .
H35A H 0.5546 0.1985 0.0290 0.051 Uiso 1 1 calc R . .
C36 C 0.6285(4) 0.1080(4) 0.1205(4) 0.0329(15) Uani 1 1 d . . .
C37 C 0.5485(4) 0.0644(4) 0.1266(4) 0.0451(18) Uani 1 1 d . . .
H37A H 0.5514 0.0709 0.1868 0.068 Uiso 1 1 calc R . .
H37B H 0.5496 0.0031 0.1130 0.068 Uiso 1 1 calc R . .
H37C H 0.4919 0.0904 0.0840 0.068 Uiso 1 1 calc R . .
C38 C 0.8918(4) 0.0968(4) 0.2139(4) 0.0389(16) Uani 1 1 d . . .
H38A H 0.9265 0.1063 0.1775 0.058 Uiso 1 1 calc R . .
H38B H 0.8936 0.0356 0.2287 0.058 Uiso 1 1 calc R . .
H38C H 0.9189 0.1306 0.2685 0.058 Uiso 1 1 calc R . .
C41 C 0.8739(4) -0.0938(4) 0.0444(4) 0.0279(14) Uani 1 1 d . . .
C42 C 0.9601(4) -0.1203(4) 0.0514(4) 0.0279(13) Uani 1 1 d . . .
C43 C 0.9798(4) -0.1080(4) -0.0228(4) 0.0370(16) Uani 1 1 d . . .
H43A H 1.0372 -0.1260 -0.0211 0.044 Uiso 1 1 calc R . .
C44 C 0.9170(4) -0.0699(4) -0.0988(4) 0.0374(16) Uani 1 1 d . . .
H44A H 0.9318 -0.0623 -0.1486 0.045 Uiso 1 1 calc R . .
C45 C 0.8337(4) -0.0431(4) -0.1033(4) 0.0375(16) Uani 1 1 d . . .
H45A H 0.7922 -0.0161 -0.1559 0.045 Uiso 1 1 calc R . .
C46 C 0.8085(4) -0.0547(4) -0.0318(4) 0.0325(15) Uani 1 1 d . . .
C47 C 0.7176(4) -0.0262(4) -0.0361(4) 0.0430(17) Uani 1 1 d . . .
H47A H 0.6864 -0.0749 -0.0228 0.065 Uiso 1 1 calc R . .
H47B H 0.6804 -0.0045 -0.0957 0.065 Uiso 1 1 calc R . .
H47C H 0.7264 0.0196 0.0074 0.065 Uiso 1 1 calc R . .
C48 C 1.0288(4) -0.1603(4) 0.1351(4) 0.0412(17) Uani 1 1 d . . .
H48A H 1.0066 -0.2167 0.1441 0.062 Uiso 1 1 calc R . .
H48B H 1.0372 -0.1230 0.1857 0.062 Uiso 1 1 calc R . .
H48C H 1.0874 -0.1671 0.1299 0.062 Uiso 1 1 calc R . .
B1 B 0.8800(5) 0.4733(5) 0.1241(5) 0.0393(19) Uani 1 1 d . . .
F1 F 0.8085(2) 0.5205(2) 0.0628(2) 0.0380(9) Uani 1 1 d . . .
F2 F 0.9563(2) 0.4804(2) 0.1069(2) 0.0550(11) Uani 1 1 d . . .
F3 F 0.8971(3) 0.4975(3) 0.2072(2) 0.0940(18) Uani 1 1 d . . .
F4 F 0.8538(3) 0.3877(3) 0.1153(4) 0.1032(18) Uani 1 1 d . . .
Cl1 Cl 0.62411(10) -0.15796(10) 0.09844(10) 0.0369(4) Uani 1 1 d . . .
Cl2 Cl 0.80827(12) 0.15323(10) 0.37502(12) 0.0507(5) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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
C3 Mo1 C1 84.7(2) . . ?
C3 Mo1 C2 89.7(2) . . ?
C1 Mo1 C2 152.6(2) . . ?
C3 Mo1 N3 34.36(18) . . ?
C1 Mo1 N3 80.98(18) . . ?
C2 Mo1 N3 79.42(18) . . ?
C3 Mo1 C15 138.9(2) . . ?
C1 Mo1 C15 80.7(2) . . ?
C2 Mo1 C15 119.2(2) . . ?
N3 Mo1 C15 161.21(18) . . ?
C3 Mo1 C11 142.2(2) . . ?
C1 Mo1 C11 116.8(2) . . ?
C2 Mo1 C11 83.3(2) . . ?
N3 Mo1 C11 162.16(17) . . ?
C15 Mo1 C11 36.55(18) . . ?
C3 Mo1 C12 106.8(2) . . ?
C1 Mo1 C12 131.7(2) . . ?
C2 Mo1 C12 75.56(19) . . ?
N3 Mo1 C12 133.43(17) . . ?
C15 Mo1 C12 59.59(19) . . ?
C11 Mo1 C12 35.51(18) . . ?
C3 Mo1 C14 102.5(2) . . ?
C1 Mo1 C14 73.7(2) . . ?
C2 Mo1 C14 133.69(19) . . ?
N3 Mo1 C14 132.29(17) . . ?
C15 Mo1 C14 36.40(18) . . ?
C11 Mo1 C14 59.77(18) . . ?
C12 Mo1 C14 58.13(18) . . ?
C3 Mo1 C13 86.8(2) . . ?
C1 Mo1 C13 102.7(2) . . ?
C2 Mo1 C13 103.8(2) . . ?
N3 Mo1 C13 121.06(18) . . ?
C15 Mo1 C13 59.70(19) . . ?
C11 Mo1 C13 59.29(19) . . ?
C12 Mo1 C13 34.89(18) . . ?
C14 Mo1 C13 34.71(17) . . ?
C3 Mo1 Cl1 126.64(16) . . ?
C1 Mo1 Cl1 82.53(16) . . ?
C2 Mo1 Cl1 79.32(15) . . ?
N3 Mo1 Cl1 92.38(12) . . ?
C15 Mo1 Cl1 89.32(14) . . ?
C11 Mo1 Cl1 88.57(15) . . ?
C12 Mo1 Cl1 120.09(15) . . ?
C14 Mo1 Cl1 122.61(13) . . ?
C13 Mo1 Cl1 146.53(14) . . ?
C1 N1 C21 173.2(6) . . ?
C2 N2 C41 172.5(5) . . ?
N1 C1 Mo1 175.8(5) . . ?
N2 C2 Mo1 168.9(5) . . ?
C3 N3 C31 136.5(5) . . ?
C3 N3 Mo1 67.7(3) . . ?
C31 N3 Mo1 151.6(4) . . ?
N3 C3 C4 132.3(5) . . ?
N3 C3 Mo1 77.9(3) . . ?
C4 C3 Mo1 149.6(4) . . ?
C3 C4 Cl2 114.6(4) . . ?
C12 C11 C15 108.2(5) . . ?
C12 C11 C16 127.1(5) . . ?
C15 C11 C16 124.4(5) . . ?
C12 C11 Mo1 75.2(3) . . ?
C15 C11 Mo1 71.6(3) . . ?
C16 C11 Mo1 124.4(4) . . ?
C11 C12 C13 109.1(5) . . ?
C11 C12 C17 127.5(5) . . ?
C13 C12 C17 123.0(5) . . ?
C11 C12 Mo1 69.3(3) . . ?
C13 C12 Mo1 73.9(3) . . ?
C17 C12 Mo1 129.1(4) . . ?
C14 C13 C12 107.6(5) . . ?
C14 C13 C18 126.3(5) . . ?
C12 C13 C18 125.1(5) . . ?
C14 C13 Mo1 71.7(3) . . ?
C12 C13 Mo1 71.2(3) . . ?
C18 C13 Mo1 131.4(4) . . ?
C13 C14 C15 108.1(5) . . ?
C13 C14 C19 124.4(5) . . ?
C15 C14 C19 126.8(5) . . ?
C13 C14 Mo1 73.6(3) . . ?
C15 C14 Mo1 68.3(3) . . ?
C19 C14 Mo1 131.0(4) . . ?
C11 C15 C14 107.0(5) . . ?
C11 C15 C20 126.5(5) . . ?
C14 C15 C20 125.7(5) . . ?
C11 C15 Mo1 71.8(3) . . ?
C14 C15 Mo1 75.3(3) . . ?
C20 C15 Mo1 126.6(4) . . ?
C22 C21 C26 124.2(6) . . ?
C22 C21 N1 118.7(6) . . ?
C26 C21 N1 117.1(6) . . ?
C21 C22 C23 116.5(8) . . ?
C21 C22 C27 122.0(6) . . ?
C23 C22 C27 121.5(7) . . ?
C24 C23 C22 120.3(8) . . ?
C25 C24 C23 121.9(7) . . ?
C24 C25 C26 120.8(8) . . ?
C25 C26 C21 116.1(7) . . ?
C25 C26 C28 122.1(7) . . ?
C21 C26 C28 121.8(6) . . ?
C36 C31 C32 123.0(5) . . ?
C36 C31 N3 117.7(5) . . ?
C32 C31 N3 119.2(5) . . ?
C33 C32 C31 117.3(5) . . ?
C33 C32 C38 119.1(5) . . ?
C31 C32 C38 123.6(5) . . ?
C34 C33 C32 121.6(6) . . ?
C33 C34 C35 120.4(6) . . ?
C34 C35 C36 121.1(6) . . ?
C31 C36 C35 116.6(5) . . ?
C31 C36 C37 123.5(5) . . ?
C35 C36 C37 119.9(5) . . ?
C42 C41 C46 123.6(5) . . ?
C42 C41 N2 118.7(5) . . ?
C46 C41 N2 117.7(5) . . ?
C43 C42 C41 116.8(5) . . ?
C43 C42 C48 121.3(5) . . ?
C41 C42 C48 121.8(5) . . ?
C44 C43 C42 121.0(6) . . ?
C45 C44 C43 120.9(6) . . ?
C44 C45 C46 121.3(6) . . ?
C45 C46 C41 116.3(5) . . ?
C45 C46 C47 121.8(6) . . ?
C41 C46 C47 121.9(5) . . ?
F3 B1 F2 111.2(6) . . ?
F3 B1 F4 107.8(6) . . ?
F2 B1 F4 108.3(6) . . ?
F3 B1 F1 111.3(6) . . ?
F2 B1 F1 110.3(6) . . ?
F4 B1 F1 107.9(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 C3 2.074(6) . ?
Mo1 C1 2.094(6) . ?
Mo1 C2 2.148(6) . ?
Mo1 N3 2.192(4) . ?
Mo1 C15 2.276(5) . ?
Mo1 C11 2.279(6) . ?
Mo1 C12 2.357(5) . ?
Mo1 C14 2.369(5) . ?
Mo1 C13 2.393(5) . ?
Mo1 Cl1 2.4631(16) . ?
N1 C1 1.158(6) . ?
N1 C21 1.409(7) . ?
N2 C2 1.152(6) . ?
N2 C41 1.415(7) . ?
N3 C3 1.265(6) . ?
N3 C31 1.431(6) . ?
C3 C4 1.486(7) . ?
C4 Cl2 1.786(6) . ?
C11 C12 1.416(7) . ?
C11 C15 1.428(7) . ?
C11 C16 1.498(7) . ?
C12 C13 1.424(7) . ?
C12 C17 1.495(7) . ?
C13 C14 1.421(7) . ?
C13 C18 1.498(7) . ?
C14 C15 1.453(7) . ?
C14 C19 1.492(7) . ?
C15 C20 1.500(7) . ?
C21 C22 1.390(9) . ?
C21 C26 1.392(9) . ?
C22 C23 1.392(9) . ?
C22 C27 1.519(10) . ?
C23 C24 1.365(11) . ?
C24 C25 1.361(11) . ?
C25 C26 1.392(8) . ?
C26 C28 1.495(9) . ?
C31 C36 1.388(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.381(8) . ?
C32 C38 1.515(7) . ?
C33 C34 1.368(8) . ?
C34 C35 1.370(8) . ?
C35 C36 1.411(8) . ?
C36 C37 1.486(7) . ?
C41 C42 1.397(7) . ?
C41 C46 1.406(8) . ?
C42 C43 1.396(7) . ?
C42 C48 1.505(8) . ?
C43 C44 1.381(8) . ?
C44 C45 1.367(8) . ?
C45 C46 1.405(8) . ?
C46 C47 1.493(7) . ?
B1 F3 1.337(8) . ?
B1 F2 1.365(8) . ?
B1 F4 1.386(8) . ?
B1 F1 1.389(8) . ?
