Electronic Supplementary Information for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Neil Connelly'
_publ_contact_author_address     
;
School of Chemistry
University of Bristol
BRISTOL
BS8 1TS
UNITED KINGDOM
;

_publ_contact_author_email       NEIL.CONNELLY@BRIS.AC.UK

_publ_section_title              
;
Structural consequences of the one-electron reduction
of d4 [Mo(CO)2(PhCCPh)Tp']+ and the electronic structure of the d5
radicals [M(CO)L(MeCCMe)Tp'] {L = CO and P(OCH2)3CEt}
;
loop_
_publ_author_name
'Neil Connelly'
'Chris Adams'
'Ian M. Bartlett'
'Supakorn Boonyuen'
'David J. Harding'
;
O.D.Hayward
;
'E. McInnes'
'A. Orpen'
'Michael J. Quayle'
'Philip Rieger'

# Attachment '10.cif'

data_10+
_database_code_depnum_ccdc_archive 'CCDC 287241'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H40 B2 Cl4 F4 N6 O4 P W'
_chemical_formula_weight         978.90

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   15.0648(15)
_cell_length_b                   21.148(4)
_cell_length_c                   13.1921(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2650(10)
_cell_angle_gamma                90.00
_cell_volume                     3831.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940
_exptl_absorpt_coefficient_mu    3.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            24687
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         27.51
_reflns_number_total             8790
_reflns_number_gt                6946
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8790
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0691
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
W1 W 0.687425(9) 0.855553(7) 0.482250(10) 0.01833(5) Uani 1 1 d . . .
P1 P 0.52291(6) 0.83255(5) 0.46717(7) 0.02248(19) Uani 1 1 d . . .
O1 O 0.6127(2) 0.99460(13) 0.4228(2) 0.0375(6) Uani 1 1 d . . .
O2 O 0.45311(16) 0.89244(13) 0.4436(2) 0.0291(6) Uani 1 1 d . . .
O3 O 0.46126(17) 0.78723(13) 0.3660(2) 0.0306(6) Uani 1 1 d . . .
O4 O 0.51292(17) 0.79980(14) 0.5709(2) 0.0326(6) Uani 1 1 d . . .
N1 N 0.74780(19) 0.75965(14) 0.5537(2) 0.0207(6) Uani 1 1 d . . .
N2 N 0.8408(2) 0.75616(14) 0.6362(2) 0.0221(6) Uani 1 1 d . . .
N3 N 0.83828(19) 0.87933(14) 0.5143(2) 0.0212(6) Uani 1 1 d . . .
N4 N 0.91414(19) 0.85619(14) 0.6060(2) 0.0223(6) Uani 1 1 d . . .
N5 N 0.74023(19) 0.87869(14) 0.6618(2) 0.0206(6) Uani 1 1 d . . .
N6 N 0.82901(19) 0.85413(14) 0.7339(2) 0.0202(6) Uani 1 1 d . . .
B1 B 0.8944(3) 0.8158(2) 0.6917(3) 0.0227(8) Uani 1 1 d . . .
H1 H 0.9572 0.8048 0.7552 0.027 Uiso 1 1 calc R . .
C1 C 0.6411(3) 0.94348(17) 0.4477(3) 0.0251(7) Uani 1 1 d . . .
C2 C 0.5431(3) 0.8981(2) 0.2162(3) 0.0380(10) Uani 1 1 d . . .
H2A H 0.5514 0.8861 0.1488 0.057 Uiso 1 1 calc R . .
H2B H 0.5533 0.9437 0.2284 0.057 Uiso 1 1 calc R . .
H2C H 0.4771 0.8872 0.2075 0.057 Uiso 1 1 calc R . .
C3 C 0.6147(3) 0.86382(18) 0.3124(3) 0.0268(8) Uani 1 1 d . . .
C4 C 0.6686(2) 0.81279(17) 0.3386(3) 0.0224(7) Uani 1 1 d . . .
C5 C 0.7048(3) 0.76184(19) 0.2888(3) 0.0345(9) Uani 1 1 d . . .
H5A H 0.6494 0.7392 0.2332 0.052 Uiso 1 1 calc R . .
H5B H 0.7445 0.7323 0.3471 0.052 Uiso 1 1 calc R . .
H5C H 0.7445 0.7802 0.2532 0.052 Uiso 1 1 calc R . .
C6 C 0.6167(3) 0.68086(19) 0.4482(3) 0.0315(9) Uani 1 1 d . . .
H6A H 0.5727 0.6788 0.4859 0.047 Uiso 1 1 calc R . .
H6B H 0.6198 0.6393 0.4170 0.047 Uiso 1 1 calc R . .
H6C H 0.5924 0.7122 0.3882 0.047 Uiso 1 1 calc R . .
C7 C 0.7158(3) 0.69951(17) 0.5295(3) 0.0237(7) Uani 1 1 d . . .
C8 C 0.7883(3) 0.65774(17) 0.5965(3) 0.0276(8) Uani 1 1 d . . .
H8 H 0.7851 0.6129 0.5963 0.033 Uiso 1 1 calc R . .
C9 C 0.8656(3) 0.69523(17) 0.6631(3) 0.0251(8) Uani 1 1 d . . .
C10 C 0.9620(3) 0.6755(2) 0.7506(3) 0.0384(10) Uani 1 1 d . . .
H10C H 1.0140 0.6888 0.7289 0.058 Uiso 1 1 calc R . .
H10D H 0.9634 0.6294 0.7587 0.058 Uiso 1 1 calc R . .
H10E H 0.9716 0.6953 0.8215 0.058 Uiso 1 1 calc R . .
C11 C 0.8170(3) 0.9483(2) 0.3506(3) 0.0345(9) Uani 1 1 d . . .
C12 C 0.8770(2) 0.91440(17) 0.4568(3) 0.0241(7) Uani 1 1 d . . .
C13 C 0.9775(3) 0.91316(19) 0.5121(3) 0.0295(9) Uani 1 1 d . . .
H13 H 1.0227 0.9336 0.4898 0.035 Uiso 1 1 calc R . .
C14 C 0.9995(2) 0.87645(18) 0.6060(3) 0.0256(8) Uani 1 1 d . . .
C15 C 1.0958(3) 0.8607(2) 0.6972(3) 0.0390(10) Uani 1 1 d . . .
H15A H 1.0959 0.8730 0.7688 0.059 Uiso 1 1 calc R . .
H15B H 1.1474 0.8836 0.6855 0.059 Uiso 1 1 calc R . .
H15C H 1.1074 0.8151 0.6971 0.059 Uiso 1 1 calc R . .
C16 C 0.6136(3) 0.95049(19) 0.6818(3) 0.0309(9) Uani 1 1 d . . .
H16A H 0.6047 0.9715 0.6120 0.046 Uiso 1 1 calc R . .
H16B H 0.6157 0.9823 0.7367 0.046 Uiso 1 1 calc R . .
H16C H 0.5591 0.9215 0.6684 0.046 Uiso 1 1 calc R . .
C17 C 0.7070(2) 0.91403(17) 0.7248(3) 0.0234(7) Uani 1 1 d . . .
C18 C 0.7732(2) 0.91174(17) 0.8345(3) 0.0250(8) Uani 1 1 d . . .
H18 H 0.7677 0.9324 0.8956 0.030 Uiso 1 1 calc R . .
C19 C 0.8491(2) 0.87357(17) 0.8382(3) 0.0231(7) Uani 1 1 d . . .
C20 C 0.9388(3) 0.8537(2) 0.9365(3) 0.0331(9) Uani 1 1 d . . .
H20A H 0.9404 0.8075 0.9424 0.050 Uiso 1 1 calc R . .
H20B H 0.9380 0.8722 1.0043 0.050 Uiso 1 1 calc R . .
H20C H 0.9966 0.8685 0.9270 0.050 Uiso 1 1 calc R . .
C21 C 0.3502(3) 0.8776(2) 0.4173(3) 0.0334(9) Uani 1 1 d . . .
H21A H 0.3100 0.8860 0.3376 0.040 Uiso 1 1 calc R . .
H21B H 0.3265 0.9049 0.4618 0.040 Uiso 1 1 calc R . .
C22 C 0.3665(3) 0.7684(2) 0.3633(3) 0.0336(9) Uani 1 1 d . . .
H22A H 0.3687 0.7233 0.3839 0.040 Uiso 1 1 calc R . .
H22B H 0.3157 0.7735 0.2868 0.040 Uiso 1 1 calc R . .
C23 C 0.4130(3) 0.7942(3) 0.5621(3) 0.0442(11) Uani 1 1 d . . .
H23A H 0.4030 0.8243 0.6139 0.053 Uiso 1 1 calc R . .
H23B H 0.4021 0.7509 0.5832 0.053 Uiso 1 1 calc R . .
C24 C 0.3401(3) 0.8082(2) 0.4430(3) 0.0310(9) Uani 1 1 d . . .
C25 C 0.2348(3) 0.7927(2) 0.4244(3) 0.0407(11) Uani 1 1 d . . .
H25A H 0.1904 0.8089 0.3505 0.049 Uiso 1 1 calc R . .
H25B H 0.2273 0.7462 0.4232 0.049 Uiso 1 1 calc R . .
C26 C 0.2031(3) 0.8197(3) 0.5113(4) 0.0533(14) Uani 1 1 d . . .
H26A H 0.2431 0.8015 0.5842 0.080 Uiso 1 1 calc R . .
H26B H 0.1345 0.8093 0.4912 0.080 Uiso 1 1 calc R . .
H26C H 0.2112 0.8658 0.5145 0.080 Uiso 1 1 calc R . .
C101 C 0.9273(3) 1.0331(2) 0.8125(3) 0.0409(10) Uani 1 1 d . . .
H10A H 0.9291 1.0790 0.8281 0.049 Uiso 1 1 calc R . .
H10B H 0.8861 1.0125 0.8451 0.049 Uiso 1 1 calc R . .
C102 C 0.6639(5) 1.0660(3) 0.0783(4) 0.0771(18) Uani 1 1 d . . .
H10F H 0.6328 1.0973 0.0183 0.093 Uiso 1 1 calc R . .
H10G H 0.7352 1.0720 0.1072 0.093 Uiso 1 1 calc R . .
Cl1 Cl 1.04634(9) 1.00215(7) 0.87486(11) 0.0607(3) Uani 1 1 d . . .
Cl2 Cl 0.87594(9) 1.02079(6) 0.66724(10) 0.0537(3) Uani 1 1 d . . .
Cl3 Cl 0.63530(14) 0.99076(8) 0.02262(15) 0.0869(5) Uani 1 1 d . . .
Cl4 Cl 0.62661(10) 1.08105(7) 0.18595(12) 0.0701(4) Uani 1 1 d . . .
B2 B 0.2259(4) 0.8668(3) 0.0876(4) 0.0416(12) Uani 1 1 d . . .
F1 F 0.2466(3) 0.92762(16) 0.1263(3) 0.0850(10) Uani 1 1 d . . .
F2 F 0.31341(18) 0.83548(15) 0.1128(2) 0.0610(8) Uani 1 1 d . . .
F3 F 0.17431(19) 0.86604(19) -0.0248(2) 0.0788(11) Uani 1 1 d . . .
F4 F 0.17316(19) 0.83721(15) 0.1389(2) 0.0587(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.01630(7) 0.02005(8) 0.01809(7) 0.00008(6) 0.00652(5) 0.00098(6)
P1 0.0185(4) 0.0257(5) 0.0230(4) 0.0000(4) 0.0083(3) 0.0013(4)
O1 0.0415(16) 0.0268(16) 0.0439(16) 0.0021(13) 0.0171(13) 0.0072(13)
O2 0.0172(12) 0.0302(15) 0.0388(15) 0.0004(12) 0.0104(11) 0.0031(11)
O3 0.0247(13) 0.0331(16) 0.0355(14) -0.0084(12) 0.0139(11) -0.0017(11)
O4 0.0180(12) 0.0493(18) 0.0286(13) 0.0093(12) 0.0076(10) -0.0012(12)
N1 0.0197(14) 0.0232(16) 0.0182(13) 0.0001(12) 0.0068(11) 0.0029(12)
N2 0.0226(14) 0.0247(17) 0.0187(14) -0.0011(12) 0.0084(11) 0.0020(12)
N3 0.0176(13) 0.0241(16) 0.0218(14) 0.0015(12) 0.0079(12) 0.0007(12)
N4 0.0179(13) 0.0309(17) 0.0185(13) 0.0010(13) 0.0077(11) -0.0007(13)
N5 0.0182(14) 0.0233(16) 0.0205(14) 0.0001(12) 0.0081(11) 0.0008(12)
N6 0.0185(13) 0.0232(15) 0.0182(13) -0.0015(12) 0.0069(11) -0.0026(12)
B1 0.0168(18) 0.028(2) 0.0236(19) 0.0032(17) 0.0082(15) 0.0021(16)
C1 0.0267(18) 0.022(2) 0.0255(18) -0.0016(15) 0.0092(15) 0.0014(15)
C2 0.037(2) 0.044(3) 0.0255(19) 0.0069(18) 0.0047(17) 0.0068(19)
C3 0.0246(18) 0.032(2) 0.0226(17) -0.0003(15) 0.0085(14) -0.0036(16)
C4 0.0197(16) 0.027(2) 0.0200(16) -0.0033(14) 0.0077(13) -0.0051(14)
C5 0.046(2) 0.032(2) 0.029(2) -0.0020(17) 0.0184(18) 0.0062(18)
C6 0.0260(19) 0.028(2) 0.038(2) -0.0020(17) 0.0105(16) -0.0023(16)
C7 0.0280(18) 0.0213(19) 0.0229(17) -0.0006(15) 0.0114(14) 0.0016(15)
C8 0.037(2) 0.020(2) 0.0294(19) 0.0007(15) 0.0180(16) 0.0034(15)
C9 0.0286(18) 0.021(2) 0.0252(18) 0.0015(15) 0.0111(15) 0.0044(15)
C10 0.037(2) 0.034(2) 0.034(2) 0.0046(18) 0.0042(18) 0.0139(19)
C11 0.036(2) 0.040(3) 0.0275(19) 0.0137(17) 0.0129(17) 0.0033(18)
C12 0.0262(18) 0.024(2) 0.0257(18) 0.0004(15) 0.0140(15) -0.0011(15)
C13 0.0264(18) 0.039(2) 0.0293(19) -0.0054(17) 0.0174(16) -0.0087(16)
C14 0.0179(16) 0.034(2) 0.0249(18) -0.0053(15) 0.0086(14) -0.0019(15)
C15 0.0184(17) 0.066(3) 0.030(2) 0.001(2) 0.0074(15) -0.0022(19)
C16 0.0304(19) 0.036(2) 0.0287(19) -0.0046(17) 0.0147(16) 0.0082(17)
C17 0.0259(17) 0.0222(19) 0.0263(17) -0.0042(14) 0.0149(14) -0.0043(14)
C18 0.0280(18) 0.027(2) 0.0232(17) -0.0042(15) 0.0134(15) -0.0051(15)
C19 0.0226(17) 0.026(2) 0.0198(16) -0.0022(14) 0.0079(14) -0.0077(14)
C20 0.0277(19) 0.045(3) 0.0220(18) -0.0027(18) 0.0058(15) -0.0020(18)
C21 0.0186(18) 0.041(2) 0.039(2) -0.0085(18) 0.0102(16) 0.0018(16)
C22 0.0217(18) 0.036(2) 0.040(2) -0.0044(18) 0.0093(16) -0.0051(16)
C23 0.0237(19) 0.073(4) 0.034(2) 0.013(2) 0.0101(17) -0.005(2)
C24 0.0213(18) 0.040(2) 0.032(2) 0.0008(17) 0.0117(16) 0.0001(16)
C25 0.0208(18) 0.062(3) 0.039(2) 0.001(2) 0.0121(17) -0.0045(19)
C26 0.024(2) 0.092(4) 0.049(3) 0.005(3) 0.020(2) 0.001(2)
C101 0.046(2) 0.037(3) 0.049(3) -0.003(2) 0.030(2) -0.002(2)
C102 0.095(4) 0.069(4) 0.055(3) 0.002(3) 0.019(3) -0.030(4)
Cl1 0.0555(7) 0.0517(8) 0.0727(8) 0.0035(7) 0.0242(6) 0.0116(6)
Cl2 0.0570(7) 0.0536(8) 0.0516(7) -0.0091(6) 0.0235(6) -0.0090(6)
Cl3 0.1150(13) 0.0530(9) 0.1207(13) 0.0002(9) 0.0767(11) 0.0043(9)
Cl4 0.0662(8) 0.0562(9) 0.0824(10) -0.0040(7) 0.0249(8) 0.0010(7)
B2 0.034(2) 0.053(4) 0.035(3) 0.000(2) 0.011(2) 0.013(2)
F1 0.102(3) 0.058(2) 0.120(3) -0.020(2) 0.071(2) -0.0077(19)
F2 0.0380(14) 0.072(2) 0.0665(18) 0.0031(15) 0.0149(13) 0.0167(14)
F3 0.0450(17) 0.148(4) 0.0354(15) 0.0163(17) 0.0088(13) 0.0135(18)
F4 0.0505(16) 0.074(2) 0.0537(17) 0.0120(14) 0.0235(14) 0.0073(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
W1 C1 1.973(4) . ?
W1 C4 2.012(3) . ?
W1 C3 2.057(3) . ?
W1 N3 2.192(3) . ?
W1 N5 2.221(3) . ?
W1 N1 2.264(3) . ?
W1 P1 2.4522(9) . ?
P1 O2 1.593(3) . ?
P1 O3 1.595(3) . ?
P1 O4 1.595(3) . ?
O1 C1 1.159(4) . ?
O2 C21 1.477(4) . ?
O3 C22 1.468(4) . ?
O4 C23 1.466(4) . ?
N1 C7 1.351(4) . ?
N1 N2 1.378(4) . ?
N2 C9 1.348(4) . ?
N2 B1 1.514(5) . ?
N3 C12 1.352(4) . ?
N3 N4 1.369(4) . ?
N4 C14 1.356(4) . ?
N4 B1 1.540(5) . ?
N5 C17 1.357(4) . ?
N5 N6 1.385(4) . ?
N6 C19 1.346(4) . ?
N6 B1 1.546(5) . ?
C2 C3 1.475(5) . ?
C3 C4 1.309(5) . ?
C4 C5 1.477(5) . ?
C6 C7 1.490(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.496(5) . ?
C11 C12 1.501(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.382(5) . ?
C14 C15 1.493(5) . ?
C16 C17 1.497(5) . ?
C17 C18 1.380(5) . ?
C18 C19 1.384(5) . ?
C19 C20 1.498(5) . ?
C21 C24 1.527(6) . ?
C22 C24 1.522(5) . ?
C23 C24 1.532(5) . ?
C24 C25 1.537(5) . ?
C25 C26 1.523(6) . ?
C101 Cl1 1.763(4) . ?
C101 Cl2 1.766(4) . ?
C102 Cl3 1.731(6) . ?
C102 Cl4 1.757(6) . ?
B2 F3 1.362(5) . ?
B2 F1 1.372(6) . ?
B2 F4 1.387(6) . ?
B2 F2 1.389(5) . ?

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
C1 W1 C4 107.86(14) . . ?
C1 W1 C3 71.87(14) . . ?
C4 W1 C3 37.50(14) . . ?
C1 W1 N3 93.95(13) . . ?
C4 W1 N3 91.05(12) . . ?
C3 W1 N3 103.67(12) . . ?
C1 W1 N5 88.64(12) . . ?
C4 W1 N5 162.46(13) . . ?
C3 W1 N5 159.98(13) . . ?
N3 W1 N5 81.68(10) . . ?
C1 W1 N1 169.79(12) . . ?
C4 W1 N1 82.34(12) . . ?
C3 W1 N1 118.22(13) . . ?
N3 W1 N1 85.30(10) . . ?
N5 W1 N1 81.18(10) . . ?
C1 W1 P1 85.30(10) . . ?
C4 W1 P1 95.04(9) . . ?
C3 W1 P1 81.96(10) . . ?
N3 W1 P1 173.80(7) . . ?
N5 W1 P1 92.14(7) . . ?
N1 W1 P1 94.34(7) . . ?
O2 P1 O3 101.75(14) . . ?
O2 P1 O4 103.03(14) . . ?
O3 P1 O4 103.24(15) . . ?
O2 P1 W1 114.97(10) . . ?
O3 P1 W1 114.13(9) . . ?
O4 P1 W1 117.71(9) . . ?
C21 O2 P1 114.9(2) . . ?
C22 O3 P1 114.2(2) . . ?
C23 O4 P1 115.0(2) . . ?
C7 N1 N2 106.5(3) . . ?
C7 N1 W1 134.6(2) . . ?
N2 N1 W1 118.7(2) . . ?
C9 N2 N1 109.9(3) . . ?
C9 N2 B1 129.4(3) . . ?
N1 N2 B1 120.3(3) . . ?
C12 N3 N4 107.2(3) . . ?
C12 N3 W1 132.0(2) . . ?
N4 N3 W1 120.7(2) . . ?
C14 N4 N3 109.5(3) . . ?
C14 N4 B1 130.1(3) . . ?
N3 N4 B1 120.3(3) . . ?
C17 N5 N6 106.3(3) . . ?
C17 N5 W1 135.6(2) . . ?
N6 N5 W1 118.15(19) . . ?
C19 N6 N5 109.6(3) . . ?
C19 N6 B1 128.3(3) . . ?
N5 N6 B1 121.8(3) . . ?
N2 B1 N4 109.4(3) . . ?
N2 B1 N6 108.6(3) . . ?
N4 B1 N6 108.5(3) . . ?
O1 C1 W1 177.2(3) . . ?
C4 C3 C2 141.9(4) . . ?
C4 C3 W1 69.4(2) . . ?
C2 C3 W1 148.5(3) . . ?
C3 C4 C5 141.9(3) . . ?
C3 C4 W1 73.1(2) . . ?
C5 C4 W1 144.2(3) . . ?
N1 C7 C8 109.6(3) . . ?
N1 C7 C6 125.0(3) . . ?
C8 C7 C6 125.3(3) . . ?
C9 C8 C7 105.9(3) . . ?
N2 C9 C8 108.1(3) . . ?
N2 C9 C10 123.1(3) . . ?
C8 C9 C10 128.8(3) . . ?
N3 C12 C13 108.9(3) . . ?
N3 C12 C11 123.5(3) . . ?
C13 C12 C11 127.6(3) . . ?
C14 C13 C12 106.9(3) . . ?
N4 C14 C13 107.4(3) . . ?
N4 C14 C15 122.5(3) . . ?
C13 C14 C15 130.1(3) . . ?
N5 C17 C18 109.5(3) . . ?
N5 C17 C16 125.2(3) . . ?
C18 C17 C16 125.3(3) . . ?
C17 C18 C19 106.8(3) . . ?
N6 C19 C18 107.8(3) . . ?
N6 C19 C20 122.9(3) . . ?
C18 C19 C20 129.3(3) . . ?
O2 C21 C24 110.1(3) . . ?
O3 C22 C24 111.2(3) . . ?
O4 C23 C24 110.2(3) . . ?
C22 C24 C21 107.4(3) . . ?
C22 C24 C23 108.7(3) . . ?
C21 C24 C23 108.6(3) . . ?
C22 C24 C25 108.5(3) . . ?
C21 C24 C25 111.1(3) . . ?
C23 C24 C25 112.3(3) . . ?
C26 C25 C24 115.0(3) . . ?
Cl1 C101 Cl2 111.1(2) . . ?
Cl3 C102 Cl4 113.8(3) . . ?
F3 B2 F1 110.9(4) . . ?
F3 B2 F4 109.9(4) . . ?
F1 B2 F4 109.3(4) . . ?
F3 B2 F2 108.4(4) . . ?
F1 B2 F2 108.1(4) . . ?
F4 B2 F2 110.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.106