#------------------------------------------------------------------------------
#$Date: 2017-01-06 07:46:58 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/53/4125313.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_4125313
loop_
_publ_author_name
'Lam, Jonathan K.'
'Zhu, Congqing'
'Bukhryakov, Konstantin V.'
'Müller, Peter'
'Hoveyda, Amir'
'Schrock, Richard R.'
_publ_section_title
;
 Synthesis and Evaluation of Molybdenum and Tungsten Monoaryloxide Halide
 Alkylidene Complexes for Z-Selective Cross-Metathesis of Cyclooctene and
 Z-1,2-Dichloroethylene.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15774
_journal_page_last               15783
_journal_paper_doi               10.1021/jacs.6b10499
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C42.5 H55 Cl N2 O W'
_chemical_formula_weight         829.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 103.3269(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.575(4)
_cell_length_b                   8.4965(7)
_cell_length_c                   23.441(2)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.40
_cell_volume                     7863.6(12)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_min         1.031
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.5346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0073P)²+34.5112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6658
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b10499_si_003.cif
_cod_data_source_block           X16163
_cod_depositor_comments
'Adding full bibliography for 4125313--4125315.cif.'
_cod_original_cell_volume        7863.7(12)
_cod_original_formula_sum        'C42.50 H55 Cl N2 O W'
_cod_database_code               4125313
_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. 
;
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_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
W1 W 0.34175(2) 0.47441(2) 0.37731(2) 0.01354(4) Uani 1 1 d . . . . .
Cl1 Cl 0.32147(2) 0.23414(10) 0.32887(4) 0.02084(18) Uani 1 1 d . . . . .
O1 O 0.38251(5) 0.4447(3) 0.34638(10) 0.0183(5) Uani 1 1 d . . . . .
N1 N 0.30236(7) 0.5615(3) 0.36967(11) 0.0173(6) Uani 1 1 d . . . . .
N2 N 0.36334(7) 0.7057(3) 0.39835(12) 0.0194(6) Uani 1 1 d . . . . .
C1 C 0.35435(9) 0.4094(4) 0.45692(14) 0.0202(7) Uani 1 1 d . . . . .
H1 H 0.3750 0.3523 0.4625 0.024 Uiso 1 1 calc R U . . .
C2 C 0.34379(9) 0.4145(4) 0.51478(14) 0.0203(7) Uani 1 1 d . . . . .
C3 C 0.37145(9) 0.5045(4) 0.55860(15) 0.0260(8) Uani 1 1 d . . . . .
H3A H 0.3934 0.4542 0.5608 0.039 Uiso 1 1 calc R U . . .
H3B H 0.3663 0.5030 0.5974 0.039 Uiso 1 1 calc R U . . .
H3C H 0.3723 0.6137 0.5455 0.039 Uiso 1 1 calc R U . . .
C4 C 0.31010(9) 0.5018(4) 0.50890(16) 0.0255(8) Uani 1 1 d . . . . .
H4A H 0.3122 0.6086 0.4943 0.038 Uiso 1 1 calc R U . . .
H4B H 0.3044 0.5074 0.5473 0.038 Uiso 1 1 calc R U . . .
H4C H 0.2922 0.4453 0.4814 0.038 Uiso 1 1 calc R U . . .
C5 C 0.34038(8) 0.2428(4) 0.53325(14) 0.0192(7) Uani 1 1 d . . . . .
C6 C 0.31419(9) 0.1504(4) 0.50094(16) 0.0252(8) Uani 1 1 d . . . . .
H6 H 0.2989 0.1945 0.4679 0.030 Uiso 1 1 calc R U . . .
C7 C 0.31010(10) -0.0052(4) 0.51642(18) 0.0329(9) Uani 1 1 d . . . . .
H7 H 0.2918 -0.0657 0.4946 0.039 Uiso 1 1 calc R U . . .
C8 C 0.33249(11) -0.0718(5) 0.56330(17) 0.0350(10) Uani 1 1 d . . . . .
H8 H 0.3297 -0.1780 0.5739 0.042 Uiso 1 1 calc R U . . .
C9 C 0.35890(11) 0.0167(5) 0.59464(17) 0.0366(10) Uani 1 1 d . . . . .
H9 H 0.3747 -0.0297 0.6265 0.044 Uiso 1 1 calc R U . . .
C10 C 0.36279(10) 0.1729(4) 0.58021(15) 0.0282(8) Uani 1 1 d . . . . .
H10 H 0.3810 0.2327 0.6027 0.034 Uiso 1 1 calc R U . . .
C11 C 0.27216(8) 0.6555(4) 0.34595(14) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.24786(8) 0.6458(4) 0.38689(15) 0.0238(8) Uani 1 1 d . . . . .
H12A H 0.2266 0.6995 0.3688 0.036 Uiso 1 1 calc R U . . .
H12B H 0.2582 0.6966 0.4243 0.036 Uiso 1 1 calc R U . . .
H12C H 0.2432 0.5352 0.3938 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25557(9) 0.5864(5) 0.28607(15) 0.0281(8) Uani 1 1 d . . . . .
H13A H 0.2348 0.6446 0.2692 0.042 Uiso 1 1 calc R U . . .
H13B H 0.2501 0.4754 0.2906 0.042 Uiso 1 1 calc R U . . .
H13C H 0.2712 0.5949 0.2600 0.042 Uiso 1 1 calc R U . . .
C14 C 0.28269(9) 0.8261(4) 0.33975(16) 0.0268(8) Uani 1 1 d . . . . .
H14A H 0.2980 0.8309 0.3130 0.040 Uiso 1 1 calc R U . . .
H14B H 0.2943 0.8669 0.3783 0.040 Uiso 1 1 calc R U . . .
H14C H 0.2625 0.8899 0.3240 0.040 Uiso 1 1 calc R U . . .
C21 C 0.36959(8) 0.8317(4) 0.41259(15) 0.0201(7) Uani 1 1 d . . . . .
C22 C 0.37682(9) 0.9926(4) 0.43233(17) 0.0277(8) Uani 1 1 d . . . . .
H22A H 0.3977 1.0280 0.4220 0.041 Uiso 1 1 calc R U . . .
H22B H 0.3796 0.9976 0.4750 0.041 Uiso 1 1 calc R U . . .
H22C H 0.3580 1.0609 0.4133 0.041 Uiso 1 1 calc R U . . .
C31 C 0.40764(8) 0.5208(4) 0.32935(14) 0.0171(7) Uani 1 1 d . . . . .
C32 C 0.44082(8) 0.5079(4) 0.36431(15) 0.0227(8) Uani 1 1 d . . . . .
C33 C 0.46677(9) 0.5874(5) 0.34686(17) 0.0329(9) Uani 1 1 d . . . . .
H33 H 0.4892 0.5802 0.3704 0.040 Uiso 1 1 calc R U . . .
C34 C 0.46089(9) 0.6762(5) 0.29645(18) 0.0357(10) Uani 1 1 d . . . . .
H34 H 0.4790 0.7298 0.2854 0.043 Uiso 1 1 calc R U . . .
C35 C 0.42822(9) 0.6866(5) 0.26196(16) 0.0281(8) Uani 1 1 d . . . . .
H35 H 0.4242 0.7471 0.2269 0.034 Uiso 1 1 calc R U . . .
C36 C 0.40122(8) 0.6108(4) 0.27738(14) 0.0195(7) Uani 1 1 d . . . . .
C37 C 0.44769(8) 0.4100(4) 0.41889(15) 0.0243(8) Uani 1 1 d . . . . .
C38 C 0.45016(9) 0.2459(5) 0.41482(17) 0.0291(9) Uani 1 1 d . . . . .
C39 C 0.45698(9) 0.1560(5) 0.46597(18) 0.0359(10) Uani 1 1 d . . . . .
H39 H 0.4598 0.0455 0.4632 0.043 Uiso 1 1 calc R U . . .
C40 C 0.45974(10) 0.2235(5) 0.52082(18) 0.0389(11) Uani 1 1 d . . . . .
C41 C 0.45648(9) 0.3854(5) 0.52398(17) 0.0350(10) Uani 1 1 d . . . . .
H41 H 0.4578 0.4328 0.5611 0.042 Uiso 1 1 calc R U . . .
C42 C 0.45135(9) 0.4815(5) 0.47404(16) 0.0288(8) Uani 1 1 d . . . . .
C43 C 0.44469(11) 0.1661(5) 0.35616(18) 0.0386(10) Uani 1 1 d . . . . .
H43A H 0.4600 0.2114 0.3338 0.058 Uiso 1 1 calc R U . . .
H43B H 0.4212 0.1816 0.3345 0.058 Uiso 1 1 calc R U . . .
H43C H 0.4493 0.0533 0.3619 0.058 Uiso 1 1 calc R U . . .
C44 C 0.46559(13) 0.1219(6) 0.5757(2) 0.0570(14) Uani 1 1 d . . . . .
H44A H 0.4692 0.0125 0.5655 0.085 Uiso 1 1 calc R U . . .
H44B H 0.4457 0.1278 0.5928 0.085 Uiso 1 1 calc R U . . .
H44C H 0.4856 0.1600 0.6043 0.085 Uiso 1 1 calc R U . . .
C45 C 0.44980(10) 0.6572(5) 0.48148(17) 0.0344(9) Uani 1 1 d . . . . .
H45A H 0.4390 0.7055 0.4439 0.052 Uiso 1 1 calc R U . . .
H45B H 0.4728 0.6988 0.4949 0.052 Uiso 1 1 calc R U . . .
H45C H 0.4366 0.6815 0.5105 0.052 Uiso 1 1 calc R U . . .
C46 C 0.36618(8) 0.6267(4) 0.24003(14) 0.0175(7) Uani 1 1 d . . . . .
C47 C 0.35059(8) 0.7751(4) 0.23293(14) 0.0193(7) Uani 1 1 d . . . . .
C48 C 0.31849(8) 0.7901(4) 0.19540(15) 0.0209(7) Uani 1 1 d . . . . .
H48 H 0.3080 0.8907 0.1905 0.025 Uiso 1 1 calc R U . . .
C49 C 0.30152(8) 0.6634(4) 0.16533(14) 0.0205(7) Uani 1 1 d . . . . .
C50 C 0.31736(8) 0.5172(4) 0.17377(14) 0.0204(7) Uani 1 1 d . . . . .
H50 H 0.3059 0.4283 0.1539 0.024 Uiso 1 1 calc R U . . .
C51 C 0.34951(8) 0.4968(4) 0.21048(13) 0.0181(7) Uani 1 1 d . . . . .
C52 C 0.36745(9) 0.9209(4) 0.26357(16) 0.0255(8) Uani 1 1 d . . . . .
H52A H 0.3803 0.9735 0.2385 0.038 Uiso 1 1 calc R U . . .
H52B H 0.3828 0.8909 0.3007 0.038 Uiso 1 1 calc R U . . .
H52C H 0.3501 0.9927 0.2714 0.038 Uiso 1 1 calc R U . . .
C53 C 0.26731(9) 0.6824(5) 0.12357(15) 0.0260(8) Uani 1 1 d . . . . .
H53A H 0.2694 0.7535 0.0917 0.039 Uiso 1 1 calc R U . . .
H53B H 0.2512 0.7265 0.1447 0.039 Uiso 1 1 calc R U . . .
H53C H 0.2592 0.5796 0.1073 0.039 Uiso 1 1 calc R U . . .
C54 C 0.36583(9) 0.3367(4) 0.21445(15) 0.0239(8) Uani 1 1 d . . . . .
H54A H 0.3518 0.2659 0.1859 0.036 Uiso 1 1 calc R U . . .
H54B H 0.3680 0.2942 0.2540 0.036 Uiso 1 1 calc R U . . .
H54C H 0.3883 0.3457 0.2060 0.036 Uiso 1 1 calc R U . . .
C61 C 0.54710(17) 0.2538(9) 0.3403(3) 0.094(2) Uani 1 1 d D U . . .
H61A H 0.5633 0.1839 0.3658 0.140 Uiso 0.753(10) 1 calc R U P A 1
H61B H 0.5595 0.3337 0.3234 0.140 Uiso 0.753(10) 1 calc R U P A 1
H61C H 0.5328 0.3055 0.3632 0.140 Uiso 0.753(10) 1 calc R U P A 1
H61D H 0.5636 0.3324 0.3595 0.140 Uiso 0.247(10) 1 calc R U P A 2
H61E H 0.5329 0.2223 0.3669 0.140 Uiso 0.247(10) 1 calc R U P A 2
H61F H 0.5590 0.1615 0.3301 0.140 Uiso 0.247(10) 1 calc R U P A 2
C62 C 0.5259(2) 0.1621(9) 0.2933(3) 0.072(2) Uani 0.753(10) 1 d D U P A 1
H62A H 0.5411 0.1076 0.2722 0.086 Uiso 0.753(10) 1 calc R U P A 1
H62B H 0.5146 0.0796 0.3118 0.086 Uiso 0.753(10) 1 calc R U P A 1
C62A C 0.5261(4) 0.320(2) 0.2878(6) 0.051(5) Uani 0.247(10) 1 d D U P A 2
H62C H 0.5158 0.4163 0.3001 0.062 Uiso 0.247(10) 1 calc R U P A 2
H62D H 0.5417 0.3561 0.2636 0.062 Uiso 0.247(10) 1 calc R U P A 2
C63 C 0.5000 0.2400(9) 0.2500 0.0520(17) Uani 1 2 d DS TU P . .
H63A H 0.4879 0.3099 0.2721 0.062 Uiso 0.376(5) 1 calc R U P A 1
H63B H 0.5121 0.3099 0.2279 0.062 Uiso 0.376(5) 1 calc R U P A 1
H63C H 0.4894 0.1705 0.2745 0.062 Uiso 0.124(5) 1 calc R U P A 2
H63D H 0.5106 0.1705 0.2255 0.062 Uiso 0.124(5) 1 calc R U P A 2
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'
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'
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
N1 W1 C1 104.98(14) . .
N1 W1 O1 148.19(11) . .
C1 W1 O1 105.42(12) . .
N1 W1 N2 87.21(11) . .
C1 W1 N2 92.13(12) . .
O1 W1 N2 82.52(10) . .
N1 W1 Cl1 96.15(9) . .
C1 W1 Cl1 101.75(10) . .
O1 W1 Cl1 86.68(7) . .
N2 W1 Cl1 164.29(8) . .
C31 O1 W1 143.8(2) . .
C11 N1 W1 161.0(2) . .
C21 N2 W1 167.9(3) . .
C2 C1 W1 143.5(3) . .
C2 C1 H1 108.3 . .
W1 C1 H1 108.3 . .
C1 C2 C4 111.3(3) . .
C1 C2 C5 106.7(3) . .
C4 C2 C5 110.4(3) . .
C1 C2 C3 107.4(3) . .
C4 C2 C3 108.5(3) . .
C5 C2 C3 112.5(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C10 C5 C6 117.8(3) . .
C10 C5 C2 123.0(3) . .
C6 C5 C2 119.2(3) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C6 120.2(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C9 C8 C7 119.5(4) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 120.7(4) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C5 120.8(4) . .
C9 C10 H10 119.6 . .
C5 C10 H10 119.6 . .
N1 C11 C14 109.1(3) . .
N1 C11 C13 107.0(3) . .
C14 C11 C13 110.5(3) . .
N1 C11 C12 109.7(3) . .
C14 C11 C12 110.3(3) . .
C13 C11 C12 110.2(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C21 C22 178.0(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1 C31 C32 118.6(3) . .
O1 C31 C36 121.0(3) . .
C32 C31 C36 120.4(3) . .
C33 C32 C31 118.6(3) . .
C33 C32 C37 121.1(3) . .
C31 C32 C37 120.3(3) . .
C34 C33 C32 121.7(3) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 119.3(3) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C35 C36 121.6(3) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C35 C36 C31 118.5(3) . .
C35 C36 C46 120.5(3) . .
C31 C36 C46 121.1(3) . .
C38 C37 C42 119.9(3) . .
C38 C37 C32 119.8(3) . .
C42 C37 C32 120.4(3) . .
C39 C38 C37 119.3(4) . .
C39 C38 C43 119.8(4) . .
C37 C38 C43 120.9(3) . .
C40 C39 C38 121.8(4) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 C39 118.1(4) . .
C41 C40 C44 121.1(4) . .
C39 C40 C44 120.8(4) . .
C40 C41 C42 122.1(4) . .
C40 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
C41 C42 C37 118.7(4) . .
C41 C42 C45 118.9(4) . .
C37 C42 C45 122.5(3) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44A 109.5 . .
C40 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C51 C46 C47 120.0(3) . .
C51 C46 C36 120.5(3) . .
C47 C46 C36 119.5(3) . .
C48 C47 C46 119.0(3) . .
C48 C47 C52 118.5(3) . .
C46 C47 C52 122.5(3) . .
C49 C48 C47 122.2(3) . .
C49 C48 H48 118.9 . .
C47 C48 H48 118.9 . .
C48 C49 C50 117.6(3) . .
C48 C49 C53 121.5(3) . .
C50 C49 C53 120.9(3) . .
C49 C50 C51 122.2(3) . .
C49 C50 H50 118.9 . .
C51 C50 H50 118.9 . .
C46 C51 C50 119.0(3) . .
C46 C51 C54 121.9(3) . .
C50 C51 C54 119.0(3) . .
C47 C52 H52A 109.5 . .
C47 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C47 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C53 H53A 109.5 . .
C49 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C49 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C62A C61 H61D 109.5 . .
C62A C61 H61E 109.5 . .
H61D C61 H61E 109.5 . .
C62A C61 H61F 109.5 . .
H61D C61 H61F 109.5 . .
H61E C61 H61F 109.5 . .
C63 C62 C61 119.6(6) . .
C63 C62 H62A 107.4 . .
C61 C62 H62A 107.4 . .
C63 C62 H62B 107.4 . .
C61 C62 H62B 107.4 . .
H62A C62 H62B 106.9 . .
C63 C62A C61 124.4(12) . .
C63 C62A H62C 106.2 . .
C61 C62A H62C 106.2 . .
C63 C62A H62D 106.2 . .
C61 C62A H62D 106.2 . .
H62C C62A H62D 106.4 . .
C62A C63 C62A 121.3(15) . 2_655
C62 C63 C62 125.4(8) 2_655 .
C62 C63 H63A 106.0 2_655 .
C62 C63 H63A 106.0 . .
C62 C63 H63B 106.0 2_655 .
C62 C63 H63B 106.0 . .
H63A C63 H63B 106.3 . .
C62A C63 H63C 107.0 . .
C62A C63 H63C 107.0 2_655 .
C62A C63 H63D 107.0 . .
C62A C63 H63D 107.0 2_655 .
H63C C63 H63D 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 N1 1.733(3) .
W1 C1 1.900(3) .
W1 O1 1.969(2) .
W1 N2 2.161(3) .
W1 Cl1 2.3882(8) .
O1 C31 1.343(4) .
N1 C11 1.461(4) .
N2 C21 1.132(4) .
C1 C2 1.514(5) .
C1 H1 0.9500 .
C2 C4 1.533(5) .
C2 C5 1.538(5) .
C2 C3 1.539(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C10 1.389(5) .
C5 C6 1.396(5) .
C6 C7 1.391(5) .
C6 H6 0.9500 .
C7 C8 1.376(6) .
C7 H7 0.9500 .
C8 C9 1.375(6) .
C8 H8 0.9500 .
C9 C10 1.387(5) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C14 1.527(5) .
C11 C13 1.527(5) .
C11 C12 1.528(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C21 C22 1.452(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C31 C32 1.410(4) .
C31 C36 1.411(5) .
C32 C33 1.389(5) .
C32 C37 1.497(5) .
C33 C34 1.376(5) .
C33 H33 0.9500 .
C34 C35 1.387(5) .
C34 H34 0.9500 .
C35 C36 1.389(5) .
C35 H35 0.9500 .
C36 C46 1.494(5) .
C37 C38 1.403(5) .
C37 C42 1.405(5) .
C38 C39 1.395(5) .
C38 C43 1.503(6) .
C39 C40 1.389(6) .
C39 H39 0.9500 .
C40 C41 1.385(6) .
C40 C44 1.522(5) .
C41 C42 1.403(5) .
C41 H41 0.9500 .
C42 C45 1.505(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C51 1.392(5) .
C46 C47 1.403(5) .
C47 C48 1.399(5) .
C47 C52 1.514(5) .
C48 C49 1.380(5) .
C48 H48 0.9500 .
C49 C50 1.391(5) .
C49 C53 1.512(5) .
C50 C51 1.398(5) .
C50 H50 0.9500 .
C51 C54 1.506(5) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C61 C62A 1.441(12) .
C61 C62 1.457(8) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61 H61D 0.9800 .
C61 H61E 0.9800 .
C61 H61F 0.9800 .
C62 C63 1.442(7) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62A C63 1.392(12) .
C62A H62C 0.9900 .
C62A H62D 0.9900 .
C63 C62A 1.392(12) 2_655
C63 C62 1.442(7) 2_655
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 H63C 0.9900 .
C63 H63D 0.9900 .
