#------------------------------------------------------------------------------
#$Date: 2019-11-10 07:47:08 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/57/4515787.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_4515787
loop_
_publ_author_name
'Messinis, Antonis M.'
'Wright, William R. H.'
'Batsanov, Andrei S.'
'Howard, Judith A. K.'
'Hanton, Martin J.'
'Dyer, Philip W.'
_publ_section_title
;
 Exploration of Homogeneous Ethylene Dimerization Mediated by Tungsten
 Mono(imido) Complexes
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              11235
_journal_paper_doi               10.1021/acscatal.8b02201
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C21 H45 Cl N P3 W'
_chemical_formula_sum            'C21 H45 Cl N P3 W'
_chemical_formula_weight         623.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-30
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7347(5)
_cell_length_b                   13.6973(4)
_cell_length_c                   12.7686(4)
_cell_measurement_reflns_used    18327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.3027
_cell_measurement_theta_min      2.5837
_cell_volume                     2751.93(15)
_computing_cell_refinement
; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 
(release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 
(release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
'ShelXL 2014/7 multi-CPU version (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.15
_diffrn_detector_type            'Sapphire3 CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -35.90   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968  -38.0000  -60.0000 207

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00   42.20   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968   38.0000  120.0000 284

#__ type_ start__ end____ width___ exp.time_
  3 omega  -89.00  -62.00   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968 -162.0000  -64.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   91.10   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -       26.1780 -138.0000 -170.0000 157

#__ type_ start__ end____ width___ exp.time_
  5 omega   63.00   91.80   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -       26.1780 -162.0000  -64.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  -38.00   19.00   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -       26.1780  -57.0000 -150.0000 190

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00    3.90   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968  -77.0000  150.0000 333

#__ type_ start__ end____ width___ exp.time_
  8 omega  -98.00   -1.10   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968  -38.0000    0.0000 323

#__ type_ start__ end____ width___ exp.time_
  9 omega  -94.00   -4.00   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968  -57.0000 -150.0000 300

#__ type_ start__ end____ width___ exp.time_
 10 omega  -47.00   43.00   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -      -25.3968   57.0000  -60.0000 300

#__ type_ start__ end____ width___ exp.time_
 11 omega   53.00  101.90   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -       26.1780 -179.0000   60.0000 163

#__ type_ start__ end____ width___ exp.time_
 12 omega  -43.00   35.00   0.3000    2.6700
omega____ theta____ kappa____ phi______ frames
    -       26.1780  -57.0000    0.0000 260
;
_diffrn_measurement_device_type
'Agilent Technologies, Gemini S Ultra kappa-diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0054164000
_diffrn_orient_matrix_UB_12      -0.0287139000
_diffrn_orient_matrix_UB_13      -0.0395797000
_diffrn_orient_matrix_UB_21      0.0049671000
_diffrn_orient_matrix_UB_22      -0.0342011000
_diffrn_orient_matrix_UB_23      0.0333938000
_diffrn_orient_matrix_UB_31      -0.0550690000
_diffrn_orient_matrix_UB_32      -0.0060629000
_diffrn_orient_matrix_UB_33      -0.0008778000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.376
_diffrn_reflns_theta_min         2.974
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'greenish black'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       brick
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.313
_refine_diff_density_max         4.043
_refine_diff_density_min         -5.494
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+41.7180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4561
_reflns_number_total             4846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b02201_si_002.cif
_cod_data_source_block           5
_cod_database_code               4515787
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All W(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14A) = Uanis(C14B)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Uiso(H8A)=Uiso(H8B)=Uiso(H8C)=FVAR(1)
 Uiso(H10A)=Uiso(H10B)=Uiso(H10C)=FVAR(2)
 Fixed Sof: P2B(0.25) C11B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12B(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5) C13B(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C14B(0.25) H14A(0.5) H14B(0.25) C15B(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 P2A(0.25) C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C12A(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5) C14A(0.25)
 H14C(0.5) H14D(0.25) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
5.a Riding coordinates:
 W(H0), C11B(H11A,H11B,H11C), C12B(H12A,H12B,H12C), C13B(H13A,H13B,H13C),
 C14B(H14A,H14B), C15B(H15A,H15B,H15C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,
 H12F), C13A(H13D,H13E,H13F), C14A(H14C,H14D), C15A(H15D,H15E,H15F)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C9(H9)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.26291(2) 0.7500 0.81889(3) 0.01272(9) Uani 1 2 d S TU P A .
H0 H 0.3646 0.7500 0.8209 0.015 Uiso 1 2 d RS T P A .
Cl Cl 0.31801(16) 0.7500 0.63269(17) 0.0225(4) Uani 1 2 d S TU P A .
P1 P 0.27869(12) 0.92900(12) 0.80847(14) 0.0221(3) Uani 1 1 d . U . . .
P2B P 0.1135(4) 0.7500 0.7331(5) 0.0176(11) Uiso 0.5 2 d S TU P A 2
N N 0.2342(5) 0.7500 0.9533(6) 0.0152(12) Uani 1 2 d S TU P A .
C1 C 0.2240(6) 0.7500 1.0617(7) 0.0180(14) Uani 1 2 d S TU P . .
C2 C 0.1447(6) 0.7500 1.1060(7) 0.0186(15) Uani 1 2 d S TU P A .
C3 C 0.1342(7) 0.7500 1.2152(7) 0.0227(17) Uani 1 2 d S TU P . .
H3 H 0.0786 0.7500 1.2443 0.027 Uiso 1 2 calc RS T P A .
C4 C 0.2039(7) 0.7500 1.2802(8) 0.0246(17) Uani 1 2 d S TU P A .
H4 H 0.1960 0.7500 1.3539 0.029 Uiso 1 2 calc RS T P . .
C5 C 0.2869(7) 0.7500 1.2386(7) 0.0224(17) Uani 1 2 d S TU P . .
H5 H 0.3351 0.7500 1.2833 0.027 Uiso 1 2 calc RS T P A .
C6 C 0.2964(7) 0.7500 1.1301(7) 0.0220(16) Uani 1 2 d S TU P A .
C7 C 0.0630(7) 0.7500 1.0394(8) 0.0275(19) Uani 1 2 d S TU P . .
H7 H 0.0811 0.7500 0.9643 0.033 Uiso 1 2 calc RS T P A .
C8 C 0.0096(6) 0.8422(7) 1.0561(7) 0.041(2) Uani 1 1 d . U . . .
H8A H -0.0105 0.8443 1.1288 0.047(18) Uiso 1 1 calc GR . . . .
H8B H -0.0393 0.8412 1.0086 0.047(18) Uiso 1 1 calc GR . . . .
H8C H 0.0444 0.9000 1.0417 0.047(18) Uiso 1 1 calc GR . . . .
C9 C 0.3872(7) 0.7500 1.0862(8) 0.0246(18) Uani 1 2 d S TU P . .
H9 H 0.3839 0.7500 1.0080 0.029 Uiso 1 2 calc RS T P A .
C10 C 0.4351(6) 0.8417(6) 1.1211(7) 0.0355(17) Uani 1 1 d . U . . .
H10A H 0.4365 0.8444 1.1977 0.050(18) Uiso 1 1 calc GR . . . .
H10B H 0.4060 0.8997 1.0939 0.050(18) Uiso 1 1 calc GR . . . .
H10C H 0.4933 0.8396 1.0938 0.050(18) Uiso 1 1 calc GR . . . .
C11B C 0.2185(13) 0.9978(12) 0.8952(14) 0.033(3) Uani 0.5 1 d . U . B 2
H11A H 0.1593 0.9867 0.8813 0.050 Uiso 0.5 1 d R . . B 2
H11B H 0.2313 1.0657 0.8857 0.050 Uiso 0.5 1 d R . . B 2
H11C H 0.2312 0.9791 0.9660 0.050 Uiso 0.5 1 d R . . B 2
C12B C 0.2557(12) 0.9869(10) 0.6784(12) 0.029(3) Uani 0.5 1 d . U . B 2
H12A H 0.2917 0.9576 0.6264 0.043 Uiso 0.5 1 d R . . B 2
H12B H 0.2676 1.0556 0.6825 0.043 Uiso 0.5 1 d R . . B 2
H12C H 0.1973 0.9774 0.6593 0.043 Uiso 0.5 1 d R . . B 2
C13B C 0.3885(11) 0.9714(13) 0.8232(17) 0.041(4) Uani 0.5 1 d . U . B 2
H13A H 0.4074 0.9542 0.8923 0.062 Uiso 0.5 1 d R . . B 2
H13B H 0.3907 1.0410 0.8149 0.062 Uiso 0.5 1 d R . . B 2
H13C H 0.4248 0.9411 0.7723 0.062 Uiso 0.5 1 d R . . B 2
C14B C 0.1081(15) 0.7500 0.5891(15) 0.033(4) Uani 0.5 2 d S TU P A 2
H14A H 0.1373 0.8085 0.5634 0.050 Uiso 0.5 1 d R . . A 2
H14B H 0.0493 0.7500 0.5637 0.050 Uiso 0.5 2 d RS T P A 2
C15B C 0.0432(9) 0.8521(10) 0.7601(13) 0.027(3) Uani 0.5 1 d . U . A 2
H15A H 0.0436 0.8662 0.8337 0.040 Uiso 0.5 1 d R . . A 2
H15B H -0.0137 0.8365 0.7384 0.040 Uiso 0.5 1 d R . . A 2
H15C H 0.0630 0.9081 0.7220 0.040 Uiso 0.5 1 d R . . A 2
P2A P 0.1324(4) 0.7500 0.7117(5) 0.0207(12) Uiso 0.5 2 d S TU P A 1
C11A C 0.1834(11) 0.9980(12) 0.8642(12) 0.026(3) Uani 0.5 1 d . U . B 1
H11D H 0.1354 0.9898 0.8186 0.039 Uiso 0.5 1 d R . . B 1
H11E H 0.1979 1.0660 0.8684 0.039 Uiso 0.5 1 d R . . B 1
H11F H 0.1695 0.9741 0.9328 0.039 Uiso 0.5 1 d R . . B 1
C12A C 0.3063(12) 0.9870(10) 0.6930(12) 0.029(3) Uani 0.5 1 d . U . B 1
H12D H 0.3612 0.9637 0.6720 0.043 Uiso 0.5 1 d R . . B 1
H12E H 0.3088 1.0562 0.7047 0.043 Uiso 0.5 1 d R . . B 1
H12F H 0.2656 0.9732 0.6390 0.043 Uiso 0.5 1 d R . . B 1
C13A C 0.3581(10) 0.9834(11) 0.9014(12) 0.029(3) Uani 0.5 1 d . U . B 1
H13D H 0.3360 0.9807 0.9714 0.043 Uiso 0.5 1 d R . . B 1
H13E H 0.3695 1.0501 0.8829 0.043 Uiso 0.5 1 d R . . B 1
H13F H 0.4098 0.9463 0.8976 0.043 Uiso 0.5 1 d R . . B 1
C14A C 0.0309(14) 0.7500 0.7810(16) 0.033(4) Uani 0.5 2 d S TU P A 1
H14C H 0.0265 0.8081 0.8255 0.050 Uiso 0.5 1 d R . . A 1
H14D H -0.0150 0.7500 0.7291 0.050 Uiso 0.5 2 d RS T P A 1
C15A C 0.1169(12) 0.8517(14) 0.6191(13) 0.039(4) Uani 0.5 1 d . U . A 1
H15D H 0.1144 0.9117 0.6579 0.058 Uiso 0.5 1 d R . . A 1
H15E H 0.0647 0.8427 0.5814 0.058 Uiso 0.5 1 d R . . A 1
H15F H 0.1635 0.8542 0.5706 0.058 Uiso 0.5 1 d R . . A 1
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.162
0.00 0.00 -1.00 0.1620
1.00 -1.00 0.00 0.159
-1.00 1.00 0.00 0.159
1.00 1.00 0.00 0.182
-1.00 -1.00 0.00 0.182
-1.00 -1.00 -1.00 0.197
1.00 -1.00 -2.00 0.196
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
Cl W P2B 85.06(16) . .
P1 W Cl 85.12(4) 8_575 .
P1 W Cl 85.12(4) . .
P1 W P1 166.90(9) . 8_575
P1 W P2B 93.92(5) . .
P1 W P2B 93.92(5) 8_575 .
P1 W P2A 93.08(5) . .
P1 W P2A 93.08(5) 8_575 .
N W Cl 174.7(3) . .
N W P1 94.46(5) . 8_575
N W P1 94.46(5) . .
N W P2B 100.2(3) . .
N W P2A 108.9(3) . .
P2A W Cl 76.34(17) . .
C11B P1 W 116.8(6) . .
C11B P1 C12B 103.3(8) . .
C11B P1 C13B 106.1(10) . .
C12B P1 W 116.7(5) . .
C13B P1 W 113.8(6) . .
C13B P1 C12B 98.0(8) . .
C11A P1 W 113.1(5) . .
C12A P1 W 121.8(5) . .
C12A P1 C11A 106.7(8) . .
C12A P1 C13A 100.9(8) . .
C13A P1 W 115.3(5) . .
C13A P1 C11A 95.2(7) . .
C14B P2B W 117.6(8) . .
C15B P2B W 118.2(5) 8_575 .
C15B P2B W 118.2(5) . .
C15B P2B C14B 99.3(7) 8_575 .
C15B P2B C14B 99.3(7) . .
C15B P2B C15B 100.7(10) 8_575 .
C1 N W 171.9(7) . .
N C1 C6 120.9(8) . .
C2 C1 N 121.0(9) . .
C2 C1 C6 118.1(8) . .
C1 C2 C3 121.1(9) . .
C1 C2 C7 122.1(8) . .
C3 C2 C7 116.8(9) . .
C4 C3 C2 120.4(10) . .
C3 C4 C5 120.7(9) . .
C6 C5 C4 118.3(10) . .
C1 C6 C9 121.1(8) . .
C5 C6 C1 121.3(10) . .
C5 C6 C9 117.6(10) . .
C8 C7 C2 112.4(6) 8_575 .
C8 C7 C2 112.4(6) . .
C8 C7 C8 111.1(10) . 8_575
C10 C9 C6 110.6(6) 8_575 .
C10 C9 C6 110.6(6) . .
C10 C9 C10 110.3(9) 8_575 .
C14A P2A W 117.3(6) . .
C14A P2A C15A 101.2(8) . .
C14A P2A C15A 101.2(8) . 8_575
C15A P2A W 117.8(6) . .
C15A P2A W 117.8(6) 8_575 .
C15A P2A C15A 98.2(12) . 8_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W Cl 2.531(2) .
W P1 2.4679(16) .
W P1 2.4679(16) 8_575
W P2B 2.594(6) .
W N 1.775(7) .
W P2A 2.468(6) .
P1 C11B 1.735(17) .
P1 C12B 1.876(15) .
P1 C13B 1.833(17) .
P1 C11A 1.909(16) .
P1 C12A 1.729(15) .
P1 C13A 1.878(16) .
P2B C14B 1.84(2) .
P2B C15B 1.816(15) 8_575
P2B C15B 1.816(15) .
N C1 1.393(11) .
C1 C2 1.371(13) .
C1 C6 1.435(14) .
C2 C3 1.403(13) .
C2 C7 1.542(15) .
C3 C4 1.375(15) .
C4 C5 1.410(14) .
C5 C6 1.393(12) .
C6 C9 1.535(15) .
C7 C8 1.531(11) .
C7 C8 1.532(11) 8_575
C9 C10 1.530(10) 8_575
C9 C10 1.530(10) .
P2A C14A 1.83(2) .
P2A C15A 1.843(17) 8_575
P2A C15A 1.843(17) .
