#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011153.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_7011153
loop_
_publ_author_name
'Cunha, Sónia M. P. R. M.'
'Guedes da Silva, M. Fátima C.'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Activation of cyanamide by a molybdenum(0) diphosphinic centre.
 Formation of cyanoimide and its reactivity with electrophiles
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1791
_journal_paper_doi               10.1039/b108165a
_journal_year                    2002
_chemical_formula_sum            'C55 H48 B Cl2 F4 Mo N4 P4'
_chemical_formula_weight         1142.50
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.450(4)
_cell_length_b                   12.196(2)
_cell_length_c                   39.540(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.7
_cell_measurement_theta_min      24.2
_cell_volume                     10695(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  Nicolet_P3
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            4006
_diffrn_reflns_theta_full        50.06
_diffrn_reflns_theta_max         50.06
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.511
_exptl_absorpt_correction_T_max  0.4811
_exptl_absorpt_correction_T_min  0.3447
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.000013(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.234
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1336P)²+104.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                3931
_reflns_number_total             4004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108165a.txt
_cod_data_source_block           pmb01
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011153
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_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 0.0000 0.35817(9) 0.2500 0.0588(5) Uani 1 2 d S . .
P1 P 0.02800(13) 0.2250(2) 0.29958(7) 0.0574(8) Uani 1 1 d . . .
P2 P 0.03498(12) 0.4921(2) 0.29858(7) 0.0563(8) Uani 1 1 d . . .
N1 N -0.0799(4) 0.3582(6) 0.2607(2) 0.057(2) Uani 1 1 d . . .
N2A N -0.1774(9) 0.3557(14) 0.2772(5) 0.110(6) Uiso 0.75 1 d P . .
N2B N -0.1920(16) 0.358(3) 0.2568(11) 0.061(10) Uiso 0.25 1 d P . .
C1 C -0.0247(5) 0.1160(9) 0.3054(3) 0.062(3) Uani 1 1 d . . .
C2 C -0.0791(5) 0.1403(10) 0.3181(3) 0.071(3) Uani 1 1 d . . .
C3 C -0.1211(6) 0.0598(14) 0.3200(3) 0.088(4) Uani 1 1 d . . .
C4 C -0.1108(8) -0.0444(13) 0.3096(4) 0.102(5) Uani 1 1 d . . .
C5 C -0.0572(7) -0.0705(11) 0.2979(4) 0.093(4) Uani 1 1 d . . .
C6 C -0.0164(6) 0.0099(10) 0.2957(3) 0.078(3) Uani 1 1 d . . .
C7 C 0.1009(5) 0.1561(9) 0.3048(3) 0.066(3) Uani 1 1 d . . .
C8 C 0.1263(6) 0.1248(9) 0.2768(3) 0.074(3) Uani 1 1 d . . .
C9 C 0.1812(6) 0.0713(11) 0.2802(4) 0.085(4) Uani 1 1 d . . .
C10 C 0.2111(6) 0.0485(11) 0.3115(5) 0.097(4) Uani 1 1 d . . .
C11 C 0.1869(8) 0.0778(15) 0.3405(4) 0.116(5) Uani 1 1 d . . .
C12 C 0.1326(6) 0.1305(12) 0.3369(4) 0.094(4) Uani 1 1 d . . .
C13 C 0.0910(5) 0.5953(9) 0.2930(3) 0.061(3) Uani 1 1 d . . .
C14 C 0.1501(6) 0.5634(11) 0.2912(3) 0.082(4) Uani 1 1 d . . .
C15 C 0.1911(6) 0.6460(17) 0.2847(4) 0.111(5) Uani 1 1 d . . .
C16 C 0.1736(9) 0.7544(13) 0.2807(4) 0.107(5) Uani 1 1 d . . .
C17 C 0.1174(7) 0.7830(11) 0.2828(4) 0.096(4) Uani 1 1 d . . .
C18 C 0.0767(6) 0.7036(11) 0.2882(3) 0.080(4) Uani 1 1 d . . .
C19 C -0.0213(5) 0.5671(8) 0.3178(3) 0.058(3) Uani 1 1 d . . .
C20 C -0.0098(6) 0.6027(12) 0.3511(3) 0.088(4) Uani 1 1 d . . .
C21 C -0.0537(9) 0.6588(12) 0.3650(4) 0.107(5) Uani 1 1 d . . .
C22 C -0.1082(8) 0.6816(11) 0.3466(4) 0.089(4) Uani 1 1 d . . .
C23 C -0.1208(5) 0.6493(10) 0.3134(4) 0.078(3) Uani 1 1 d . . .
C24 C -0.0764(6) 0.5911(9) 0.2992(3) 0.069(3) Uani 1 1 d . . .
C25 C 0.0312(5) 0.3105(9) 0.3378(2) 0.063(3) Uani 1 1 d . . .
C26 C 0.0715(5) 0.4088(9) 0.3341(3) 0.067(3) Uani 1 1 d . . .
C27 C -0.1298(7) 0.3576(10) 0.2673(4) 0.099(5) Uani 1 1 d . . .
Mo1' Mo 0.0000 0.0000 0.5000 0.0605(5) Uani 1 2 d S . .
P1' P 0.01638(13) 0.0643(2) 0.44139(7) 0.0612(8) Uani 1 1 d . . .
P2' P -0.09223(12) -0.0838(2) 0.46327(7) 0.0601(8) Uani 1 1 d . . .
N1' N -0.0447(4) 0.1314(7) 0.5028(2) 0.060(2) Uani 1 1 d . . .
N2'A N -0.0985(10) 0.301(2) 0.5028(6) 0.145(8) Uiso 0.75 1 d P . .
N2'B N -0.0897(14) 0.310(3) 0.5222(9) 0.048(9) Uiso 0.25 1 d P . .
C1' C 0.0440(6) 0.2033(10) 0.4352(3) 0.067(3) Uani 1 1 d . . .
C2' C 0.0047(6) 0.2916(12) 0.4325(3) 0.088(4) Uani 1 1 d . . .
C3' C 0.0282(9) 0.3975(12) 0.4305(4) 0.103(5) Uani 1 1 d . . .
C4' C 0.0875(11) 0.4140(13) 0.4309(4) 0.111(5) Uani 1 1 d . . .
C5' C 0.1258(7) 0.3295(15) 0.4327(4) 0.103(5) Uani 1 1 d . . .
C6' C 0.1054(6) 0.2214(11) 0.4346(3) 0.085(4) Uani 1 1 d . . .
C7' C 0.0621(6) -0.0249(10) 0.4187(3) 0.073(3) Uani 1 1 d . . .
C8' C 0.1179(7) -0.0589(12) 0.4358(3) 0.091(4) Uani 1 1 d . . .
C9' C 0.1565(7) -0.1214(14) 0.4185(5) 0.123(6) Uani 1 1 d . . .
C10' C 0.1334(11) -0.1527(16) 0.3846(5) 0.144(7) Uani 1 1 d . . .
C11' C 0.0793(9) -0.1196(17) 0.3692(4) 0.128(6) Uani 1 1 d . . .
C12' C 0.0438(6) -0.0560(11) 0.3858(3) 0.088(4) Uani 1 1 d . . .
C13' C -0.1044(5) -0.2318(10) 0.4586(3) 0.065(3) Uani 1 1 d . . .
C14' C -0.1494(6) -0.2699(11) 0.4331(3) 0.078(3) Uani 1 1 d . . .
C15' C -0.1580(6) -0.3807(13) 0.4281(3) 0.087(4) Uani 1 1 d . . .
C16' C -0.1236(7) -0.4529(11) 0.4488(4) 0.090(4) Uani 1 1 d . . .
C17' C -0.0813(7) -0.4168(12) 0.4741(4) 0.090(4) Uani 1 1 d . . .
C18' C -0.0707(5) -0.3054(10) 0.4794(3) 0.072(3) Uani 1 1 d . . .
C19' C -0.1647(5) -0.0340(10) 0.4725(3) 0.068(3) Uani 1 1 d . . .
C20' C -0.1993(6) -0.1005(10) 0.4907(3) 0.079(3) Uani 1 1 d . . .
C21' C -0.2516(6) -0.0614(13) 0.5003(4) 0.098(4) Uani 1 1 d . . .
C22' C -0.2701(6) 0.0417(15) 0.4919(4) 0.104(5) Uani 1 1 d . . .
C23' C -0.2375(7) 0.1091(13) 0.4742(4) 0.108(5) Uani 1 1 d . . .
C24' C -0.1846(6) 0.0699(11) 0.4642(4) 0.087(4) Uani 1 1 d . . .
C25' C -0.0592(5) 0.0668(10) 0.4155(3) 0.071(3) Uani 1 1 d . . .
C26' C -0.0907(5) -0.0423(10) 0.4185(3) 0.072(3) Uani 1 1 d . . .
C27' C -0.0687(6) 0.2149(14) 0.5070(5) 0.112(6) Uani 1 1 d . . .
B B -0.1729(13) 0.313(2) 0.3780(10) 0.148(11) Uani 1 1 d . . .
F1 F -0.1205(7) 0.3436(15) 0.3716(5) 0.249(8) Uani 1 1 d . . .
F2 F -0.1702(10) 0.2781(17) 0.4094(6) 0.314(13) Uani 1 1 d . . .
F3 F -0.1983(10) 0.255(2) 0.3559(6) 0.367(17) Uani 1 1 d . . .
F4 F -0.2073(6) 0.3968(12) 0.3817(4) 0.233(7) Uani 1 1 d . . .
Cl1 Cl 0.2461(3) 0.4108(9) 0.3625(3) 0.278(5) Uani 1 1 d . . .
Cl2 Cl 0.1806(4) 0.5783(9) 0.3889(3) 0.276(4) Uani 1 1 d . . .
C1D C 0.2454(10) 0.542(3) 0.3780(12) 0.33(3) Uani 1 1 d . . .
H2A H -0.0860 0.2137 0.3258 0.080 Uiso 1 1 d . . .
H3A H -0.1582 0.0775 0.3274 0.080 Uiso 1 1 d . . .
H4A H -0.1412 -0.0996 0.3108 0.080 Uiso 1 1 d . . .
H5A H -0.0491 -0.1442 0.2910 0.080 Uiso 1 1 d . . .
H6A H 0.0178 -0.0074 0.2867 0.080 Uiso 1 1 d . . .
H8A H 0.1064 0.1414 0.2552 0.080 Uiso 1 1 d . . .
H9A H 0.1982 0.0499 0.2605 0.080 Uiso 1 1 d . . .
H10A H 0.2486 0.0100 0.3135 0.080 Uiso 1 1 d . . .
H11A H 0.2089 0.0612 0.3628 0.080 Uiso 1 1 d . . .
H12A H 0.1162 0.1497 0.3563 0.080 Uiso 1 1 d . . .
H14A H 0.1629 0.4875 0.2941 0.080 Uiso 1 1 d . . .
H15A H 0.2318 0.6278 0.2838 0.080 Uiso 1 1 d . . .
H16A H 0.2034 0.8092 0.2764 0.080 Uiso 1 1 d . . .
H17A H 0.1054 0.8577 0.2805 0.080 Uiso 1 1 d . . .
H18A H 0.0363 0.7245 0.2885 0.080 Uiso 1 1 d . . .
H20A H 0.0296 0.5906 0.3648 0.080 Uiso 1 1 d . . .
H21A H -0.0458 0.6818 0.3882 0.080 Uiso 1 1 d . . .
H22A H -0.1385 0.7204 0.3570 0.080 Uiso 1 1 d . . .
H23A H -0.1590 0.6650 0.2998 0.080 Uiso 1 1 d . . .
H24A H -0.0854 0.5682 0.2758 0.080 Uiso 1 1 d . . .
H25A H 0.0468 0.2701 0.3572 0.080 Uiso 1 1 d . . .
H25B H -0.0096 0.3337 0.3395 0.080 Uiso 1 1 d . . .
H26A H 0.0732 0.4521 0.3547 0.080 Uiso 1 1 d . . .
H26B H 0.1085 0.3872 0.3303 0.080 Uiso 1 1 d . . .
H2'A H -0.0375 0.2798 0.4321 0.080 Uiso 1 1 d . . .
H3'A H 0.0007 0.4596 0.4289 0.080 Uiso 1 1 d . . .
H4'A H 0.1014 0.4882 0.4293 0.080 Uiso 1 1 d . . .
H5'A H 0.1682 0.3437 0.4330 0.080 Uiso 1 1 d . . .
H6'A H 0.1327 0.1606 0.4355 0.080 Uiso 1 1 d . . .
H8'A H 0.1298 -0.0393 0.4592 0.080 Uiso 1 1 d . . .
H9'A H 0.1969 -0.1430 0.4299 0.080 Uiso 1 1 d . . .
H10B H 0.1583 -0.1982 0.3729 0.080 Uiso 1 1 d . . .
H11B H 0.0671 -0.1407 0.3462 0.080 Uiso 1 1 d . . .
H12B H 0.0055 -0.0319 0.3739 0.080 Uiso 1 1 d . . .
H14B H -0.1743 -0.2182 0.4186 0.080 Uiso 1 1 d . . .
H15B H -0.1882 -0.4064 0.4102 0.080 Uiso 1 1 d . . .
H16B H -0.1287 -0.5298 0.4454 0.080 Uiso 1 1 d . . .
H17B H -0.0579 -0.4688 0.4890 0.080 Uiso 1 1 d . . .
H18B H -0.0397 -0.2804 0.4976 0.080 Uiso 1 1 d . . .
H20B H -0.1863 -0.1732 0.4961 0.080 Uiso 1 1 d . . .
H21B H -0.2751 -0.1077 0.5130 0.080 Uiso 1 1 d . . .
H22B H -0.3069 0.0690 0.4982 0.080 Uiso 1 1 d . . .
H23B H -0.2519 0.1821 0.4687 0.080 Uiso 1 1 d . . .
H24B H -0.1619 0.1167 0.4519 0.080 Uiso 1 1 d . . .
H25C H -0.0557 0.0811 0.3921 0.080 Uiso 1 1 d . . .
H25D H -0.0824 0.1251 0.4234 0.080 Uiso 1 1 d . . .
H26C H -0.1313 -0.0366 0.4066 0.080 Uiso 1 1 d . . .
H26D H -0.0705 -0.0975 0.4073 0.080 Uiso 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N1 Mo1 N1 180.0(6) . 2 ?
N1 Mo1 P1 92.4(3) . 2 ?
N1 Mo1 P1 87.5(3) 2 2 ?
N1 Mo1 P1 87.5(3) . . ?
N1 Mo1 P1 92.4(3) 2 . ?
P1 Mo1 P1 100.80(13) 2 . ?
N1 Mo1 P2 91.3(2) . . ?
N1 Mo1 P2 88.7(3) 2 . ?
P1 Mo1 P2 176.23(9) 2 . ?
P1 Mo1 P2 79.55(9) . . ?
N1 Mo1 P2 88.7(3) . 2 ?
N1 Mo1 P2 91.3(2) 2 2 ?
P1 Mo1 P2 79.55(9) 2 2 ?
P1 Mo1 P2 176.23(9) . 2 ?
P2 Mo1 P2 100.35(13) . 2 ?
C1 P1 C7 103.9(5) . . ?
C1 P1 C25 104.8(5) . . ?
C7 P1 C25 104.5(5) . . ?
C1 P1 Mo1 118.4(3) . . ?
C7 P1 Mo1 119.3(4) . . ?
C25 P1 Mo1 104.2(3) . . ?
C13 P2 C26 104.0(5) . . ?
C13 P2 C19 104.0(5) . . ?
C26 P2 C19 102.6(5) . . ?
C13 P2 Mo1 119.4(4) . . ?
C26 P2 Mo1 105.8(3) . . ?
C19 P2 Mo1 118.9(4) . . ?
C27 N1 Mo1 179.6(11) . . ?
N2B N2A C27 85(3) . . ?
N2A N2B C27 59(3) . . ?
C6 C1 C2 117.2(11) . . ?
C6 C1 P1 122.4(10) . . ?
C2 C1 P1 120.3(9) . . ?
C3 C2 C1 120.4(11) . . ?
C4 C3 C2 119.9(12) . . ?
C3 C4 C5 120.6(12) . . ?
C6 C5 C4 119.0(12) . . ?
C5 C6 C1 122.9(12) . . ?
C8 C7 C12 117.1(11) . . ?
C8 C7 P1 121.0(9) . . ?
C12 C7 P1 121.9(10) . . ?
C7 C8 C9 121.8(12) . . ?
C10 C9 C8 119.8(13) . . ?
C9 C10 C11 120.3(13) . . ?
C12 C11 C10 119.6(13) . . ?
C11 C12 C7 121.3(13) . . ?
C18 C13 C14 117.9(10) . . ?
C18 C13 P2 122.3(9) . . ?
C14 C13 P2 119.7(9) . . ?
C13 C14 C15 117.5(12) . . ?
C16 C15 C14 121.4(13) . . ?
C17 C16 C15 120.2(13) . . ?
C16 C17 C18 119.2(13) . . ?
C13 C18 C17 123.8(12) . . ?
C24 C19 C20 117.8(10) . . ?
C24 C19 P2 120.9(8) . . ?
C20 C19 P2 121.3(9) . . ?
C19 C20 C21 119.8(13) . . ?
C22 C21 C20 122.0(13) . . ?
C21 C22 C23 119.8(12) . . ?
C22 C23 C24 118.5(12) . . ?
C19 C24 C23 122.1(11) . . ?
C26 C25 P1 108.4(7) . . ?
C25 C26 P2 108.2(7) . . ?
N1 C27 N2A 174(2) . . ?
N1 C27 N2B 150(2) . . ?
N2A C27 N2B 36.1(15) . . ?
N1' Mo1' N1' 180.0(5) . 5_556 ?
N1' Mo1' P1' 93.1(3) . 5_556 ?
N1' Mo1' P1' 86.9(3) 5_556 5_556 ?
N1' Mo1' P1' 86.9(3) . . ?
N1' Mo1' P1' 93.1(3) 5_556 . ?
P1' Mo1' P1' 180.000(1) 5_556 . ?
N1' Mo1' P2' 88.9(3) . . ?
N1' Mo1' P2' 91.1(3) 5_556 . ?
P1' Mo1' P2' 100.19(9) 5_556 . ?
P1' Mo1' P2' 79.81(9) . . ?
N1' Mo1' P2' 91.1(3) . 5_556 ?
N1' Mo1' P2' 88.9(3) 5_556 5_556 ?
P1' Mo1' P2' 79.81(9) 5_556 5_556 ?
P1' Mo1' P2' 100.19(9) . 5_556 ?
P2' Mo1' P2' 180.00(11) . 5_556 ?
C7' P1' C1' 105.0(5) . . ?
C7' P1' C25' 106.0(6) . . ?
C1' P1' C25' 102.2(5) . . ?
C7' P1' Mo1' 116.0(4) . . ?
C1' P1' Mo1' 120.7(4) . . ?
C25' P1' Mo1' 105.2(4) . . ?
C19' P2' C13' 103.0(5) . . ?
C19' P2' C26' 104.5(5) . . ?
C13' P2' C26' 101.4(5) . . ?
C19' P2' Mo1' 115.0(4) . . ?
C13' P2' Mo1' 123.2(4) . . ?
C26' P2' Mo1' 107.6(4) . . ?
C27' N1' Mo1' 174.2(12) . . ?
N2'B N2'A C27' 86(4) . . ?
N2'A N2'B C27' 61(3) . . ?
C2' C1' C6' 119.4(12) . . ?
C2' C1' P1' 120.3(10) . . ?
C6' C1' P1' 120.2(9) . . ?
C1' C2' C3' 118.7(13) . . ?
C4' C3' C2' 121.2(14) . . ?
C5' C4' C3' 120.9(15) . . ?
C4' C5' C6' 121.0(14) . . ?
C1' C6' C5' 118.7(13) . . ?
C12' C7' C8' 119.8(11) . . ?
C12' C7' P1' 121.9(11) . . ?
C8' C7' P1' 118.3(10) . . ?
C7' C8' C9' 120.2(13) . . ?
C10' C9' C8' 116.4(14) . . ?
C11' C10' C9' 121.7(14) . . ?
C10' C11' C12' 121.0(15) . . ?
C11' C12' C7' 120.9(14) . . ?
C18' C13' C14' 119.4(11) . . ?
C18' C13' P2' 121.8(9) . . ?
C14' C13' P2' 118.8(10) . . ?
C15' C14' C13' 120.1(12) . . ?
C16' C15' C14' 119.7(13) . . ?
C17' C16' C15' 120.5(13) . . ?
C16' C17' C18' 121.2(13) . . ?
C13' C18' C17' 119.1(12) . . ?
C24' C19' C20' 118.3(11) . . ?
C24' C19' P2' 121.8(10) . . ?
C20' C19' P2' 119.7(9) . . ?
C21' C20' C19' 120.6(12) . . ?
C22' C21' C20' 119.9(13) . . ?
C21' C22' C23' 121.3(12) . . ?
C22' C23' C24' 119.2(13) . . ?
C19' C24' C23' 120.7(12) . . ?
C26' C25' P1' 110.0(8) . . ?
C25' C26' P2' 113.1(8) . . ?
N1' C27' N2'A 164(2) . . ?
N1' C27' N2'B 163(2) . . ?
N2'A C27' N2'B 32.8(15) . . ?
F3 B F1 112(3) . . ?
F3 B F2 117(3) . . ?
F1 B F2 112(3) . . ?
F3 B F4 109(3) . . ?
F1 B F4 111(2) . . ?
F2 B F4 95(2) . . ?
Cl2 C1D Cl1 113.9(17) . . ?
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 N1 1.907(9) . ?
Mo1 N1 1.907(9) 2 ?
Mo1 P1 2.549(3) 2 ?
Mo1 P1 2.549(3) . ?
Mo1 P2 2.551(3) . ?
Mo1 P2 2.551(3) 2 ?
P1 C1 1.818(11) . ?
P1 C7 1.823(12) . ?
P1 C25 1.829(10) . ?
P2 C13 1.816(11) . ?
P2 C26 1.821(12) . ?
P2 C19 1.819(11) . ?
N1 C27 1.189(15) . ?
N2A N2B 0.82(4) . ?
N2A C27 1.19(2) . ?
N2B C27 1.39(4) . ?
C1 C6 1.371(15) . ?
C1 C2 1.422(15) . ?
C2 C3 1.371(17) . ?
C3 C4 1.37(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.354(17) . ?
C7 C8 1.375(16) . ?
C7 C12 1.393(16) . ?
C8 C9 1.383(16) . ?
C9 C10 1.343(19) . ?
C10 C11 1.39(2) . ?
C11 C12 1.368(19) . ?
C13 C18 1.366(16) . ?
C13 C14 1.396(15) . ?
C14 C15 1.414(19) . ?
C15 C16 1.38(2) . ?
C16 C17 1.32(2) . ?
C17 C18 1.373(17) . ?
C19 C24 1.367(15) . ?
C19 C20 1.375(15) . ?
C20 C21 1.382(18) . ?
C21 C22 1.353(19) . ?
C22 C23 1.357(18) . ?
C23 C24 1.408(16) . ?
C25 C26 1.523(15) . ?
Mo1' N1' 1.904(9) . ?
Mo1' N1' 1.904(9) 5_556 ?
Mo1' P1' 2.527(3) 5_556 ?
Mo1' P1' 2.527(3) . ?
Mo1' P2' 2.551(3) . ?
Mo1' P2' 2.551(3) 5_556 ?
P1' C7' 1.823(12) . ?
P1' C1' 1.834(12) . ?
P1' C25' 1.841(12) . ?
P2' C19' 1.826(11) . ?
P2' C13' 1.832(12) . ?
P2' C26' 1.848(11) . ?
N1' C27' 1.176(17) . ?
N2'A N2'B 0.77(3) . ?
N2'A C27' 1.24(2) . ?
N2'B C27' 1.42(4) . ?
C1' C2' 1.386(17) . ?
C1' C6' 1.400(16) . ?
C2' C3' 1.40(2) . ?
C3' C4' 1.34(2) . ?
C4' C5' 1.34(2) . ?
C5' C6' 1.401(19) . ?
C7' C12' 1.358(16) . ?
C7' C8' 1.390(17) . ?
C8' C9' 1.409(18) . ?
C9' C10' 1.41(2) . ?
C10' C11' 1.33(2) . ?
C11' C12' 1.353(19) . ?
C13' C18' 1.365(15) . ?
C13' C14' 1.392(15) . ?
C14' C15' 1.376(18) . ?
C15' C16' 1.360(19) . ?
C16' C17' 1.340(19) . ?
C17' C18' 1.389(18) . ?
C19' C24' 1.367(16) . ?
C19' C20' 1.398(16) . ?
C20' C21' 1.373(17) . ?
C21' C22' 1.35(2) . ?
C22' C23' 1.36(2) . ?
C23' C24' 1.394(18) . ?
C25' C26' 1.520(16) . ?
B F3 1.20(3) . ?
B F1 1.30(2) . ?
B F2 1.30(4) . ?
B F4 1.31(3) . ?
Cl1 C1D 1.71(3) . ?
Cl2 C1D 1.64(2) . ?
