# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-W
_database_code_depnum_ccdc_archive 'CCDC 1818007'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H35 Cu F6 N2 W'
_chemical_formula_sum            'C33 H35 Cu F6 N2 W'
_chemical_formula_weight         821.02

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'
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6872(2)
_cell_length_b                   21.27381(17)
_cell_length_c                   15.15393(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.5350(13)
_cell_angle_gamma                90
_cell_volume                     6245.42(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11392
_cell_measurement_theta_min      3.7250
_cell_measurement_theta_max      73.6910

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    8.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            20248
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.744
_diffrn_reflns_theta_max         73.908
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             12120
_reflns_number_gt                10152
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000131(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12120
_refine_ls_number_parameters     821
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_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_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
Cu1A Cu 0.50240(3) 0.36137(3) 0.67881(4) 0.02364(12) Uani 1 1 d . . . . .
W1A W 0.60931(2) 0.29661(2) 0.65467(2) 0.02366(5) Uani 1 1 d . . . . .
H1A H 0.5463(17) 0.2892(15) 0.687(2) 0.006(8) Uiso 1 1 d . . . . .
H2A H 0.578(2) 0.367(2) 0.641(3) 0.041(13) Uiso 1 1 d . . . . .
N1A N 0.40345(15) 0.33723(15) 0.6466(2) 0.0236(6) Uani 1 1 d . . . . .
C1A C 0.35845(18) 0.37407(18) 0.6647(3) 0.0240(8) Uani 1 1 d . . . . .
C2A C 0.37135(19) 0.43423(18) 0.7044(3) 0.0275(8) Uani 1 1 d . . . . .
H2AA H 0.3329 0.4558 0.7106 0.033 Uiso 1 1 calc R U . . .
C3A C 0.4347(2) 0.46641(18) 0.7361(3) 0.0272(8) Uani 1 1 d . . . . .
N3A N 0.49413(16) 0.44403(14) 0.7367(2) 0.0237(6) Uani 1 1 d . . . . .
C4A C 0.2846(2) 0.3501(2) 0.6438(3) 0.0312(9) Uani 1 1 d . . . . .
C5A C 0.4305(2) 0.5337(2) 0.7707(4) 0.0380(10) Uani 1 1 d . . . . .
F6A F 0.24886(12) 0.34324(14) 0.55217(18) 0.0445(7) Uani 1 1 d . . . . .
F7A F 0.28401(13) 0.29370(12) 0.6834(2) 0.0452(7) Uani 1 1 d . . . . .
F8A F 0.24634(12) 0.38751(13) 0.6766(2) 0.0431(6) Uani 1 1 d . . . . .
F9A F 0.36916(16) 0.55070(15) 0.7668(3) 0.0890(15) Uani 1 1 d . . . . .
F10A F 0.47199(19) 0.54253(17) 0.8604(3) 0.0760(11) Uani 1 1 d . . . . .
F11A F 0.4529(2) 0.57613(13) 0.7249(3) 0.0733(11) Uani 1 1 d . . . . .
C12A C 0.38425(19) 0.27978(18) 0.5942(3) 0.0245(8) Uani 1 1 d . . . . .
C13A C 0.35986(19) 0.28285(18) 0.4956(3) 0.0254(8) Uani 1 1 d . . . . .
C14A C 0.3474(2) 0.2272(2) 0.4451(3) 0.0304(9) Uani 1 1 d . . . . .
H14A H 0.3294 0.2290 0.3783 0.036 Uiso 1 1 calc R U . . .
C15A C 0.3603(2) 0.16880(19) 0.4886(3) 0.0346(9) Uani 1 1 d . . . . .
C16A C 0.3855(2) 0.1672(2) 0.5857(3) 0.0347(9) Uani 1 1 d . . . . .
H16A H 0.3946 0.1276 0.6165 0.042 Uiso 1 1 calc R U . . .
C17A C 0.3982(2) 0.22185(18) 0.6407(3) 0.0265(8) Uani 1 1 d . . . . .
C18A C 0.3519(2) 0.34539(19) 0.4462(3) 0.0328(9) Uani 1 1 d . . . . .
H18A H 0.3099 0.3662 0.4473 0.049 Uiso 1 1 calc R U . . .
H18B H 0.3485 0.3388 0.3807 0.049 Uiso 1 1 calc R U . . .
H18C H 0.3921 0.3718 0.4784 0.049 Uiso 1 1 calc R U . . .
C19A C 0.3486(3) 0.1091(2) 0.4305(3) 0.0564(15) Uani 1 1 d . . . . .
H19A H 0.3032 0.0917 0.4233 0.085 Uiso 1 1 calc R U . . .
H19B H 0.3845 0.0784 0.4624 0.085 Uiso 1 1 calc R U . . .
H19C H 0.3506 0.1187 0.3683 0.085 Uiso 1 1 calc R U . . .
C20A C 0.4295(2) 0.2177(2) 0.7469(3) 0.0342(9) Uani 1 1 d . . . . .
H20A H 0.4754 0.2370 0.7684 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4334 0.1735 0.7662 0.051 Uiso 1 1 calc R U . . .
H20C H 0.3999 0.2400 0.7749 0.051 Uiso 1 1 calc R U . . .
C21A C 0.55803(18) 0.47745(16) 0.7768(3) 0.0207(7) Uani 1 1 d . . . . .
C22A C 0.5980(2) 0.46898(17) 0.8722(3) 0.0252(8) Uani 1 1 d . . . . .
C23A C 0.6629(2) 0.49619(18) 0.9065(3) 0.0271(8) Uani 1 1 d . . . . .
H23A H 0.6903 0.4901 0.9709 0.033 Uiso 1 1 calc R U . . .
C24A C 0.68945(19) 0.53191(18) 0.8509(3) 0.0284(8) Uani 1 1 d . . . . .
C25A C 0.64881(19) 0.53910(17) 0.7564(3) 0.0258(8) Uani 1 1 d . . . . .
H25A H 0.6661 0.5633 0.7168 0.031 Uiso 1 1 calc R U . . .
C26A C 0.58379(18) 0.51209(17) 0.7180(3) 0.0227(7) Uani 1 1 d . . . . .
C27A C 0.5723(3) 0.4308(2) 0.9365(3) 0.0397(10) Uani 1 1 d . . . . .
H27A H 0.5411 0.4564 0.9575 0.060 Uiso 1 1 calc R U . . .
H27B H 0.6116 0.4172 0.9914 0.060 Uiso 1 1 calc R U . . .
H27C H 0.5476 0.3938 0.9027 0.060 Uiso 1 1 calc R U . . .
C28A C 0.7591(2) 0.5638(2) 0.8924(4) 0.0431(11) Uani 1 1 d . . . . .
H28A H 0.7530 0.6058 0.9150 0.065 Uiso 1 1 calc R U . . .
H28B H 0.7801 0.5676 0.8439 0.065 Uiso 1 1 calc R U . . .
H28C H 0.7891 0.5387 0.9450 0.065 Uiso 1 1 calc R U . . .
C29A C 0.5418(2) 0.5193(2) 0.6148(3) 0.0328(9) Uani 1 1 d . . . . .
H29A H 0.5370 0.4783 0.5837 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5652 0.5486 0.5859 0.049 Uiso 1 1 calc R U . . .
H29C H 0.4960 0.5357 0.6077 0.049 Uiso 1 1 calc R U . . .
C30A C 0.6463(2) 0.3123(3) 0.8153(3) 0.0434(12) Uani 1 1 d . . . . .
H30A H 0.6154 0.3199 0.8480 0.052 Uiso 1 1 calc R U . . .
C31A C 0.6791(2) 0.3587(2) 0.7795(3) 0.0398(11) Uani 1 1 d . . . . .
H31A H 0.6739 0.4028 0.7840 0.048 Uiso 1 1 calc R U . . .
C32A C 0.7207(2) 0.3289(2) 0.7363(3) 0.0354(10) Uani 1 1 d . . . . .
H32A H 0.7481 0.3492 0.7059 0.043 Uiso 1 1 calc R U . . .
C33A C 0.7145(2) 0.2628(2) 0.7463(3) 0.0381(10) Uani 1 1 d . . . . .
H33A H 0.7381 0.2314 0.7246 0.046 Uiso 1 1 calc R U . . .
C34A C 0.6675(3) 0.2515(2) 0.7939(3) 0.0458(12) Uani 1 1 d . . . . .
H34A H 0.6529 0.2118 0.8086 0.055 Uiso 1 1 calc R U . . .
C35A C 0.5372(3) 0.2966(3) 0.5002(4) 0.0544(14) Uani 1 1 d . . . . .
H35A H 0.5018 0.3272 0.4773 0.065 Uiso 1 1 calc R U . . .
C36A C 0.5298(3) 0.2383(3) 0.5350(4) 0.0521(14) Uani 1 1 d . . . . .
H36A H 0.4881 0.2219 0.5386 0.063 Uiso 1 1 calc R U . . .
C37A C 0.5917(3) 0.2077(2) 0.5635(4) 0.0549(14) Uani 1 1 d . . . . .
H37A H 0.6003 0.1671 0.5915 0.066 Uiso 1 1 calc R U . . .
C38A C 0.6405(3) 0.2462(3) 0.5447(4) 0.0536(15) Uani 1 1 d . . . . .
H38A H 0.6876 0.2362 0.5568 0.064 Uiso 1 1 calc R U . . .
C39A C 0.6062(4) 0.3033(3) 0.5040(4) 0.0637(18) Uani 1 1 d . . . . .
H39A H 0.6258 0.3384 0.4838 0.076 Uiso 1 1 calc R U . . .
Cu1B Cu 1.00085(3) 0.60746(3) 0.78308(4) 0.02557(12) Uani 1 1 d . . . . .
W1B W 0.91668(2) 0.69131(2) 0.82366(2) 0.02310(5) Uani 1 1 d . . . . .
H1B H 0.919(2) 0.619(2) 0.817(3) 0.038(13) Uiso 1 1 d . . . . .
H2B H 0.993(2) 0.687(2) 0.802(3) 0.034(12) Uiso 1 1 d . . . . .
N1B N 0.98339(17) 0.52379(15) 0.7213(2) 0.0266(7) Uani 1 1 d . . . . .
C1B C 1.0340(2) 0.48820(18) 0.7171(3) 0.0286(8) Uani 1 1 d . . . . .
C2B C 1.1035(2) 0.50595(19) 0.7424(3) 0.0316(9) Uani 1 1 d . . . . .
H2AB H 1.1340 0.4749 0.7345 0.038 Uiso 1 1 calc R U . . .
C3B C 1.13296(19) 0.5637(2) 0.7778(3) 0.0298(9) Uani 1 1 d D . . . .
N3B N 1.10181(16) 0.61031(15) 0.8027(2) 0.0265(7) Uani 1 1 d . . . . .
C4B C 1.0179(2) 0.4199(2) 0.6826(4) 0.0369(10) Uani 1 1 d . . . . .
C5B C 1.2081(3) 0.5717(3) 0.7841(5) 0.039(2) Uani 0.840(6) 1 d D U P A 1
C5" C 1.2079(8) 0.5667(10) 0.7818(15) 0.038(9) Uiso 0.160(6) 1 d D U P A 2
F6B F 0.97657(15) 0.41527(13) 0.5934(2) 0.0547(8) Uani 1 1 d . . . . .
F7B F 0.98878(17) 0.38858(12) 0.7348(3) 0.0614(9) Uani 1 1 d . . . . .
F8B F 1.07521(14) 0.38762(12) 0.6884(2) 0.0510(7) Uani 1 1 d . . . . .
F9B F 1.2333(2) 0.52169(19) 0.7566(5) 0.097(2) Uani 0.840(6) 1 d D U P A 1
F10B F 1.25098(16) 0.5857(3) 0.8692(3) 0.0762(15) Uani 0.840(6) 1 d D U P A 1
F11B F 1.21499(18) 0.6186(2) 0.7315(3) 0.0653(13) Uani 0.840(6) 1 d D U P A 1
F9" F 1.2147(12) 0.5574(11) 0.6996(12) 0.069(5) Uiso 0.160(6) 1 d D U P A 2
F10" F 1.2472(10) 0.5229(9) 0.8363(13) 0.056(5) Uiso 0.160(6) 1 d D U P A 2
F11" F 1.2409(12) 0.6197(8) 0.8139(16) 0.070(5) Uiso 0.160(6) 1 d D U P A 2
C12B C 0.91186(19) 0.50742(17) 0.6788(3) 0.0249(8) Uani 1 1 d . . . . .
C13B C 0.8772(2) 0.52123(17) 0.5835(3) 0.0279(8) Uani 1 1 d . . . . .
C14B C 0.8068(2) 0.51070(19) 0.5451(3) 0.0313(9) Uani 1 1 d . . . . .
H14B H 0.7836 0.5194 0.4802 0.038 Uiso 1 1 calc R U . . .
C15B C 0.7687(2) 0.48781(18) 0.5979(3) 0.0324(9) Uani 1 1 d . . . . .
C16B C 0.8041(2) 0.47652(18) 0.6926(3) 0.0322(9) Uani 1 1 d . . . . .
H16B H 0.7790 0.4622 0.7305 0.039 Uiso 1 1 calc R U . . .
C17B C 0.8749(2) 0.48523(18) 0.7344(3) 0.0300(9) Uani 1 1 d . . . . .
C18B C 0.9149(2) 0.5477(2) 0.5225(3) 0.0357(10) Uani 1 1 d . . . . .
H18D H 0.9370 0.5134 0.5005 0.054 Uiso 1 1 calc R U . . .
H18E H 0.9501 0.5775 0.5593 0.054 Uiso 1 1 calc R U . . .
H18F H 0.8820 0.5693 0.4681 0.054 Uiso 1 1 calc R U . . .
C19B C 0.6926(2) 0.4756(2) 0.5525(4) 0.0466(12) Uani 1 1 d . . . . .
H19D H 0.6834 0.4554 0.4912 0.070 Uiso 1 1 calc R U . . .
H19E H 0.6674 0.5156 0.5436 0.070 Uiso 1 1 calc R U . . .
H19F H 0.6772 0.4480 0.5930 0.070 Uiso 1 1 calc R U . . .
C20B C 0.9114(2) 0.4720(2) 0.8382(3) 0.0409(11) Uani 1 1 d . . . . .
H20D H 0.9408 0.5078 0.8677 0.061 Uiso 1 1 calc R U . . .
H20E H 0.9400 0.4342 0.8456 0.061 Uiso 1 1 calc R U . . .
H20F H 0.8772 0.4653 0.8684 0.061 Uiso 1 1 calc R U . . .
C21B C 1.13388(18) 0.66749(18) 0.8481(3) 0.0249(8) Uani 1 1 d . . . . .
C22B C 1.16482(19) 0.66818(18) 0.9461(3) 0.0276(8) Uani 1 1 d . . . . .
C23B C 1.18507(19) 0.7255(2) 0.9918(3) 0.0300(9) Uani 1 1 d . . . . .
H23B H 1.2064 0.7262 1.0585 0.036 Uiso 1 1 calc R U . . .
C24B C 1.1749(2) 0.7813(2) 0.9428(3) 0.0329(9) Uani 1 1 d . . . . .
C25B C 1.1448(2) 0.77925(19) 0.8456(3) 0.0318(9) Uani 1 1 d . . . . .
H25B H 1.1384 0.8176 0.8113 0.038 Uiso 1 1 calc R U . . .
C26B C 1.12369(18) 0.72339(19) 0.7959(3) 0.0278(8) Uani 1 1 d . . . . .
C27B C 1.1727(2) 0.6083(2) 1.0035(3) 0.0407(11) Uani 1 1 d . . . . .
H27D H 1.2148 0.5863 1.0054 0.061 Uiso 1 1 calc R U . . .
H27E H 1.1326 0.5811 0.9744 0.061 Uiso 1 1 calc R U . . .
H27F H 1.1758 0.6189 1.0678 0.061 Uiso 1 1 calc R U . . .
C28B C 1.1948(3) 0.8432(2) 0.9946(4) 0.0489(13) Uani 1 1 d . . . . .
H28D H 1.2449 0.8489 1.0146 0.073 Uiso 1 1 calc R U . . .
H28E H 1.1809 0.8431 1.0500 0.073 Uiso 1 1 calc R U . . .
H28F H 1.1716 0.8777 0.9526 0.073 Uiso 1 1 calc R U . . .
C29B C 1.0884(2) 0.7234(2) 0.6906(3) 0.0410(11) Uani 1 1 d . . . . .
H29D H 1.0434 0.7028 0.6743 0.062 Uiso 1 1 calc R U . . .
H29E H 1.1169 0.7005 0.6615 0.062 Uiso 1 1 calc R U . . .
H29F H 1.0820 0.7668 0.6675 0.062 Uiso 1 1 calc R U . . .
C30B C 0.9988(3) 0.6794(3) 0.9682(3) 0.0627(18) Uani 1 1 d . . . . .
H30B H 1.0383 0.6541 0.9761 0.075 Uiso 1 1 calc R U . . .
C31B C 0.9925(3) 0.7440(3) 0.9468(4) 0.0631(18) Uani 1 1 d . . . . .
H31B H 1.0267 0.7703 0.9375 0.076 Uiso 1 1 calc R U . . .
C32B C 0.9275(4) 0.7617(2) 0.9418(4) 0.0570(16) Uani 1 1 d . . . . .
H32B H 0.9091 0.8030 0.9286 0.068 Uiso 1 1 calc R U . . .
C33B C 0.8930(3) 0.7104(3) 0.9589(3) 0.0521(14) Uani 1 1 d . . . . .
H33B H 0.8471 0.7105 0.9590 0.063 Uiso 1 1 calc R U . . .
C34B C 0.9363(3) 0.6590(3) 0.9759(3) 0.0553(15) Uani 1 1 d . . . . .
H34B H 0.9259 0.6176 0.9901 0.066 Uiso 1 1 calc R U . . .
C35B C 0.8800(2) 0.6855(2) 0.6627(3) 0.0426(11) Uani 1 1 d . . . . .
H35B H 0.9074 0.6659 0.6317 0.051 Uiso 1 1 calc R U . . .
C36B C 0.8284(2) 0.6553(2) 0.6894(3) 0.0412(11) Uani 1 1 d . . . . .
H36B H 0.8148 0.6125 0.6789 0.049 Uiso 1 1 calc R U . . .
C37B C 0.8010(2) 0.7005(2) 0.7342(4) 0.0399(11) Uani 1 1 d . . . . .
H37B H 0.7659 0.6934 0.7600 0.048 Uiso 1 1 calc R U . . .
C38B C 0.8347(2) 0.7586(2) 0.7342(3) 0.0370(10) Uani 1 1 d . . . . .
H38B H 0.8257 0.7970 0.7598 0.044 Uiso 1 1 calc R U . . .
C39B C 0.8839(2) 0.7502(2) 0.6902(3) 0.0396(10) Uani 1 1 d . . . . .
H39B H 0.9137 0.7813 0.6807 0.047 Uiso 1 1 calc R U . . .


_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
Cu1A N1A 1.998(3) . ?
Cu1A N3A 1.999(3) . ?
Cu1A W1A 2.7369(6) . ?
W1A C34A 2.244(5) . ?
W1A C33A 2.251(4) . ?
W1A C38A 2.258(4) . ?
W1A C39A 2.266(5) . ?
W1A C35A 2.293(5) . ?
W1A C37A 2.295(5) . ?
W1A C30A 2.305(4) . ?
W1A C32A 2.305(4) . ?
W1A C36A 2.333(5) . ?
W1A C31A 2.343(4) . ?
N1A C1A 1.317(5) . ?
N1A C12A 1.436(5) . ?
C1A C2A 1.399(5) . ?
C1A C4A 1.534(5) . ?
C2A C3A 1.406(5) . ?
C3A N3A 1.315(5) . ?
C3A C5A 1.537(5) . ?
N3A C21A 1.435(4) . ?
C4A F6A 1.333(5) . ?
C4A F8A 1.335(5) . ?
C4A F7A 1.344(5) . ?
C5A F9A 1.300(5) . ?
C5A F11A 1.318(6) . ?
C5A F10A 1.343(6) . ?
C12A C17A 1.399(5) . ?
C12A C13A 1.401(5) . ?
C13A C14A 1.384(6) . ?
C13A C18A 1.507(5) . ?
C14A C15A 1.387(6) . ?
C15A C16A 1.378(6) . ?
C15A C19A 1.515(6) . ?
C16A C17A 1.400(6) . ?
C17A C20A 1.511(5) . ?
C21A C26A 1.397(5) . ?
C21A C22A 1.403(5) . ?
C22A C23A 1.385(5) . ?
C22A C27A 1.502(6) . ?
C23A C24A 1.384(6) . ?
C24A C25A 1.392(6) . ?
C24A C28A 1.515(5) . ?
C25A C26A 1.389(5) . ?
C26A C29A 1.507(5) . ?
C30A C31A 1.409(7) . ?
C30A C34A 1.438(7) . ?
C31A C32A 1.402(6) . ?
C32A C33A 1.426(6) . ?
C33A C34A 1.420(7) . ?
C35A C36A 1.378(8) . ?
C35A C39A 1.416(9) . ?
C36A C37A 1.364(8) . ?
C37A C38A 1.405(8) . ?
C38A C39A 1.432(8) . ?
Cu1B N1B 1.985(3) . ?
Cu1B N3B 2.004(3) . ?
Cu1B W1B 2.7097(6) . ?
W1B C30B 2.267(5) . ?
W1B C31B 2.268(5) . ?
W1B C38B 2.269(4) . ?
W1B C39B 2.270(4) . ?
W1B C32B 2.284(4) . ?
W1B C35B 2.289(4) . ?
W1B C34B 2.302(5) . ?
W1B C33B 2.304(4) . ?
W1B C37B 2.309(4) . ?
W1B C36B 2.336(4) . ?
N1B C1B 1.310(5) . ?
N1B C12B 1.434(5) . ?
C1B C2B 1.405(6) . ?
C1B C4B 1.540(5) . ?
C2B C3B 1.393(6) . ?
C3B N3B 1.308(5) . ?
C3B C5" 1.532(16) . ?
C3B C5B 1.533(6) . ?
N3B C21B 1.439(5) . ?
C4B F6B 1.326(6) . ?
C4B F7B 1.330(5) . ?
C4B F8B 1.346(5) . ?
C5B F9B 1.315(7) . ?
C5B F11B 1.316(7) . ?
C5B F10B 1.317(7) . ?
C5" F9" 1.317(14) . ?
C5" F10" 1.319(14) . ?
C5" F11" 1.320(14) . ?
C12B C13B 1.400(6) . ?
C12B C17B 1.403(5) . ?
C13B C14B 1.383(6) . ?
C13B C18B 1.512(5) . ?
C14B C15B 1.394(6) . ?
C15B C16B 1.383(6) . ?
C15B C19B 1.503(6) . ?
C16B C17B 1.390(6) . ?
C17B C20B 1.513(6) . ?
C21B C22B 1.396(6) . ?
C21B C26B 1.403(5) . ?
C22B C23B 1.393(6) . ?
C22B C27B 1.519(5) . ?
C23B C24B 1.376(6) . ?
C24B C25B 1.384(6) . ?
C24B C28B 1.514(6) . ?
C25B C26B 1.393(6) . ?
C26B C29B 1.503(6) . ?
C30B C31B 1.406(9) . ?
C30B C34B 1.407(8) . ?
C31B C32B 1.374(9) . ?
C32B C33B 1.376(8) . ?
C33B C34B 1.380(8) . ?
C35B C36B 1.420(7) . ?
C35B C39B 1.433(7) . ?
C36B C37B 1.406(6) . ?
C37B C38B 1.419(6) . ?
C38B C39B 1.408(6) . ?

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
N1A Cu1A N3A 95.46(13) . . ?
N1A Cu1A W1A 130.16(9) . . ?
N3A Cu1A W1A 134.34(9) . . ?
C34A W1A C33A 36.84(18) . . ?
C34A W1A C38A 107.0(2) . . ?
C33A W1A C38A 80.70(18) . . ?
C34A W1A C39A 142.2(2) . . ?
C33A W1A C39A 108.7(2) . . ?
C38A W1A C39A 36.9(2) . . ?
C34A W1A C35A 154.4(2) . . ?
C33A W1A C35A 140.54(19) . . ?
C38A W1A C35A 59.89(19) . . ?
C39A W1A C35A 36.2(2) . . ?
C34A W1A C37A 97.6(2) . . ?
C33A W1A C37A 91.29(19) . . ?
C38A W1A C37A 35.9(2) . . ?
C39A W1A C37A 60.2(2) . . ?
C35A W1A C37A 58.4(2) . . ?
C34A W1A C30A 36.84(18) . . ?
C33A W1A C30A 60.27(16) . . ?
C38A W1A C30A 140.64(18) . . ?
C39A W1A C30A 159.4(2) . . ?
C35A W1A C30A 159.11(18) . . ?
C37A W1A C30A 132.7(2) . . ?
C34A W1A C32A 61.14(18) . . ?
C33A W1A C32A 36.45(16) . . ?
C38A W1A C32A 92.70(17) . . ?
C39A W1A C32A 101.0(2) . . ?
C35A W1A C32A 135.9(2) . . ?
C37A W1A C32A 119.12(18) . . ?
C30A W1A C32A 59.39(16) . . ?
C34A W1A C36A 120.2(2) . . ?
C33A W1A C36A 125.09(18) . . ?
C38A W1A C36A 58.63(17) . . ?
C39A W1A C36A 59.2(2) . . ?
C35A W1A C36A 34.7(2) . . ?
C37A W1A C36A 34.27(19) . . ?
C30A W1A C36A 141.3(2) . . ?
C32A W1A C36A 151.08(17) . . ?
C34A W1A C31A 60.42(18) . . ?
C33A W1A C31A 59.56(15) . . ?
C38A W1A C31A 127.50(17) . . ?
C39A W1A C31A 124.7(2) . . ?
C35A W1A C31A 145.1(2) . . ?
C37A W1A C31A 150.82(19) . . ?
C30A W1A C31A 35.27(18) . . ?
C32A W1A C31A 35.08(15) . . ?
C36A W1A C31A 173.83(17) . . ?
C34A W1A Cu1A 106.35(13) . . ?
C33A W1A Cu1A 136.95(12) . . ?
C38A W1A Cu1A 142.30(14) . . ?
C39A W1A Cu1A 111.39(19) . . ?
C35A W1A Cu1A 82.51(14) . . ?
C37A W1A Cu1A 122.02(15) . . ?
C30A W1A Cu1A 76.73(11) . . ?
C32A W1A Cu1A 118.74(11) . . ?
C36A W1A Cu1A 89.39(13) . . ?
C31A W1A Cu1A 84.64(11) . . ?
C1A N1A C12A 122.9(3) . . ?
C1A N1A Cu1A 122.3(3) . . ?
C12A N1A Cu1A 114.5(2) . . ?
N1A C1A C2A 126.2(3) . . ?
N1A C1A C4A 119.0(3) . . ?
C2A C1A C4A 114.7(3) . . ?
C1A C2A C3A 127.3(4) . . ?
N3A C3A C2A 125.7(4) . . ?
N3A C3A C5A 120.0(3) . . ?
C2A C3A C5A 114.3(3) . . ?
C3A N3A C21A 123.0(3) . . ?
C3A N3A Cu1A 122.6(3) . . ?
C21A N3A Cu1A 114.4(2) . . ?
F6A C4A F8A 105.6(3) . . ?
F6A C4A F7A 106.2(3) . . ?
F8A C4A F7A 105.5(3) . . ?
F6A C4A C1A 113.6(3) . . ?
F8A C4A C1A 113.7(3) . . ?
F7A C4A C1A 111.7(3) . . ?
F9A C5A F11A 107.6(4) . . ?
F9A C5A F10A 105.9(4) . . ?
F11A C5A F10A 102.6(4) . . ?
F9A C5A C3A 114.6(4) . . ?
F11A C5A C3A 112.7(4) . . ?
F10A C5A C3A 112.5(4) . . ?
C17A C12A C13A 120.8(4) . . ?
C17A C12A N1A 120.2(3) . . ?
C13A C12A N1A 118.5(3) . . ?
C14A C13A C12A 118.5(4) . . ?
C14A C13A C18A 121.0(4) . . ?
C12A C13A C18A 120.4(4) . . ?
C13A C14A C15A 122.4(4) . . ?
C16A C15A C14A 117.8(4) . . ?
C16A C15A C19A 121.6(4) . . ?
C14A C15A C19A 120.6(4) . . ?
C15A C16A C17A 122.5(4) . . ?
C12A C17A C16A 117.9(4) . . ?
C12A C17A C20A 121.6(4) . . ?
C16A C17A C20A 120.4(4) . . ?
C26A C21A C22A 120.4(3) . . ?
C26A C21A N3A 119.5(3) . . ?
C22A C21A N3A 119.7(3) . . ?
C23A C22A C21A 118.4(4) . . ?
C23A C22A C27A 120.0(4) . . ?
C21A C22A C27A 121.6(4) . . ?
C24A C23A C22A 122.7(4) . . ?
C23A C24A C25A 117.5(3) . . ?
C23A C24A C28A 121.1(4) . . ?
C25A C24A C28A 121.4(4) . . ?
C26A C25A C24A 122.1(4) . . ?
C25A C26A C21A 118.8(3) . . ?
C25A C26A C29A 120.8(3) . . ?
C21A C26A C29A 120.4(3) . . ?
C31A C30A C34A 108.5(4) . . ?
C31A C30A W1A 73.9(3) . . ?
C34A C30A W1A 69.3(3) . . ?
C32A C31A C30A 108.7(4) . . ?
C32A C31A W1A 71.0(2) . . ?
C30A C31A W1A 70.9(2) . . ?
C31A C32A C33A 107.7(4) . . ?
C31A C32A W1A 74.0(2) . . ?
C33A C32A W1A 69.7(2) . . ?
C34A C33A C32A 108.8(4) . . ?
C34A C33A W1A 71.3(2) . . ?
C32A C33A W1A 73.9(2) . . ?
C33A C34A C30A 106.3(4) . . ?
C33A C34A W1A 71.8(3) . . ?
C30A C34A W1A 73.9(3) . . ?
C36A C35A C39A 108.7(5) . . ?
C36A C35A W1A 74.3(3) . . ?
C39A C35A W1A 70.9(3) . . ?
C37A C36A C35A 109.5(5) . . ?
C37A C36A W1A 71.3(3) . . ?
C35A C36A W1A 71.1(3) . . ?
C36A C37A C38A 108.6(5) . . ?
C36A C37A W1A 74.4(3) . . ?
C38A C37A W1A 70.6(3) . . ?
C37A C38A C39A 107.5(5) . . ?
C37A C38A W1A 73.5(3) . . ?
C39A C38A W1A 71.8(3) . . ?
C35A C39A C38A 105.8(5) . . ?
C35A C39A W1A 73.0(3) . . ?
C38A C39A W1A 71.2(3) . . ?
N1B Cu1B N3B 96.02(13) . . ?
N1B Cu1B W1B 132.25(9) . . ?
N3B Cu1B W1B 131.71(10) . . ?
C30B W1B C31B 36.1(2) . . ?
C30B W1B C38B 142.88(19) . . ?
C31B W1B C38B 109.6(2) . . ?
C30B W1B C39B 144.2(2) . . ?
C31B W1B C39B 111.4(2) . . ?
C38B W1B C39B 36.15(16) . . ?
C30B W1B C32B 58.8(2) . . ?
C31B W1B C32B 35.1(2) . . ?
C38B W1B C32B 84.37(19) . . ?
C39B W1B C32B 104.65(19) . . ?
C30B W1B C35B 151.59(18) . . ?
C31B W1B C35B 141.1(2) . . ?
C38B W1B C35B 59.90(16) . . ?
C39B W1B C35B 36.62(17) . . ?
C32B W1B C35B 140.84(19) . . ?
C30B W1B C34B 35.9(2) . . ?
C31B W1B C34B 59.7(2) . . ?
C38B W1B C34B 128.3(2) . . ?
C39B W1B C34B 161.70(19) . . ?
C32B W1B C34B 58.39(19) . . ?
C35B W1B C34B 158.00(19) . . ?
C30B W1B C33B 58.75(19) . . ?
C31B W1B C33B 58.8(2) . . ?
C38B W1B C33B 94.18(19) . . ?
C39B W1B C33B 127.18(19) . . ?
C32B W1B C33B 34.9(2) . . ?
C35B W1B C33B 149.61(18) . . ?
C34B W1B C33B 34.9(2) . . ?
C30B W1B C37B 148.0(2) . . ?
C31B W1B C37B 135.8(2) . . ?
C38B W1B C37B 36.11(16) . . ?
C39B W1B C37B 60.37(18) . . ?
C32B W1B C37B 101.6(2) . . ?
C35B W1B C37B 59.39(17) . . ?
C34B W1B C37B 113.3(2) . . ?
C33B W1B C37B 90.43(19) . . ?
C30B W1B C36B 153.8(2) . . ?
C31B W1B C36B 169.2(2) . . ?
C38B W1B C36B 59.61(16) . . ?
C39B W1B C36B 60.45(18) . . ?
C32B W1B C36B 136.8(2) . . ?
C35B W1B C36B 35.74(18) . . ?
C34B W1B C36B 125.7(2) . . ?
C33B W1B C36B 119.17(19) . . ?
C37B W1B C36B 35.23(16) . . ?
C30B W1B Cu1B 79.77(14) . . ?
C31B W1B Cu1B 101.40(19) . . ?
C38B W1B Cu1B 133.20(12) . . ?
C39B W1B Cu1B 100.15(12) . . ?
C32B W1B Cu1B 135.68(17) . . ?
C35B W1B Cu1B 73.86(11) . . ?
C34B W1B Cu1B 97.43(16) . . ?
C33B W1B Cu1B 132.22(15) . . ?
C37B W1B Cu1B 122.62(11) . . ?
C36B W1B Cu1B 87.43(11) . . ?
C1B N1B C12B 123.6(3) . . ?
C1B N1B Cu1B 121.6(3) . . ?
C12B N1B Cu1B 114.7(2) . . ?
N1B C1B C2B 126.2(4) . . ?
N1B C1B C4B 118.7(4) . . ?
C2B C1B C4B 115.1(4) . . ?
C3B C2B C1B 127.6(4) . . ?
N3B C3B C2B 125.9(4) . . ?
N3B C3B C5" 123.5(9) . . ?
C2B C3B C5" 110.6(9) . . ?
N3B C3B C5B 119.3(4) . . ?
C2B C3B C5B 114.7(4) . . ?
C3B N3B C21B 125.9(3) . . ?
C3B N3B Cu1B 121.8(3) . . ?
C21B N3B Cu1B 112.2(2) . . ?
F6B C4B F7B 107.7(4) . . ?
F6B C4B F8B 105.5(4) . . ?
F7B C4B F8B 106.1(4) . . ?
F6B C4B C1B 113.7(4) . . ?
F7B C4B C1B 111.1(4) . . ?
F8B C4B C1B 112.3(4) . . ?
F9B C5B F11B 106.4(5) . . ?
F9B C5B F10B 106.7(5) . . ?
F11B C5B F10B 104.0(5) . . ?
F9B C5B C3B 113.4(5) . . ?
F11B C5B C3B 111.6(4) . . ?
F10B C5B C3B 113.9(5) . . ?
F9" C5" F10" 103.8(13) . . ?
F9" C5" F11" 105.3(13) . . ?
F10" C5" F11" 104.3(13) . . ?
F9" C5" C3B 113.5(17) . . ?
F10" C5" C3B 112.9(16) . . ?
F11" C5" C3B 115.8(17) . . ?
C13B C12B C17B 120.0(4) . . ?
C13B C12B N1B 119.1(3) . . ?
C17B C12B N1B 120.3(4) . . ?
C14B C13B C12B 118.9(4) . . ?
C14B C13B C18B 119.7(4) . . ?
C12B C13B C18B 121.4(4) . . ?
C13B C14B C15B 122.6(4) . . ?
C16B C15B C14B 117.1(4) . . ?
C16B C15B C19B 122.3(4) . . ?
C14B C15B C19B 120.7(4) . . ?
C15B C16B C17B 122.7(4) . . ?
C16B C17B C12B 118.6(4) . . ?
C16B C17B C20B 120.8(4) . . ?
C12B C17B C20B 120.6(4) . . ?
C22B C21B C26B 120.9(4) . . ?
C22B C21B N3B 118.6(3) . . ?
C26B C21B N3B 119.6(3) . . ?
C23B C22B C21B 118.9(4) . . ?
C23B C22B C27B 119.8(4) . . ?
C21B C22B C27B 121.2(4) . . ?
C24B C23B C22B 121.6(4) . . ?
C23B C24B C25B 118.3(4) . . ?
C23B C24B C28B 120.5(4) . . ?
C25B C24B C28B 121.2(4) . . ?
C24B C25B C26B 122.8(4) . . ?
C25B C26B C21B 117.5(4) . . ?
C25B C26B C29B 121.2(4) . . ?
C21B C26B C29B 121.2(4) . . ?
C31B C30B C34B 107.9(5) . . ?
C31B C30B W1B 72.0(3) . . ?
C34B C30B W1B 73.4(3) . . ?
C32B C31B C30B 106.9(5) . . ?
C32B C31B W1B 73.1(3) . . ?
C30B C31B W1B 71.9(3) . . ?
C31B C32B C33B 109.5(5) . . ?
C31B C32B W1B 71.8(3) . . ?
C33B C32B W1B 73.4(3) . . ?
C32B C33B C34B 108.6(5) . . ?
C32B C33B W1B 71.7(3) . . ?
C34B C33B W1B 72.5(3) . . ?
C33B C34B C30B 107.2(5) . . ?
C33B C34B W1B 72.6(3) . . ?
C30B C34B W1B 70.7(3) . . ?
C36B C35B C39B 108.8(4) . . ?
C36B C35B W1B 73.9(3) . . ?
C39B C35B W1B 71.0(2) . . ?
C37B C36B C35B 107.4(4) . . ?
C37B C36B W1B 71.3(2) . . ?
C35B C36B W1B 70.3(2) . . ?
C36B C37B C38B 108.3(4) . . ?
C36B C37B W1B 73.4(2) . . ?
C38B C37B W1B 70.4(2) . . ?
C39B C38B C37B 109.0(4) . . ?
C39B C38B W1B 72.0(2) . . ?
C37B C38B W1B 73.5(3) . . ?
C38B C39B C35B 106.5(4) . . ?
C38B C39B W1B 71.9(3) . . ?
C35B C39B W1B 72.4(3) . . ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-W
_database_code_depnum_ccdc_archive 'CCDC 1818008'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H19 Cu F10 N2 W'
_chemical_formula_sum            'C27 H19 Cu F10 N2 W'
_chemical_formula_weight         808.83

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5947(3)
_cell_length_b                   17.2024(7)
_cell_length_c                   20.5126(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.831(5)
_cell_angle_gamma                90
_cell_volume                     2648.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2907
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      27.5990

_exptl_crystal_description       'tabular blocks'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    5.235
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            5866
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         28.085
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5866
_reflns_number_gt                4730
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+5.4096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5866
_refine_ls_number_parameters     373
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_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_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 0.47478(5) 0.50327(2) 0.26044(2) 0.01950(11) Uani 1 1 d . . . . .
Cu1 Cu 0.67128(15) 0.37248(7) 0.25140(6) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.7642(10) 0.3197(5) 0.1777(4) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.8983(12) 0.2696(6) 0.1873(5) 0.018(2) Uani 1 1 d . U . . .
C2 C 0.9761(11) 0.2421(5) 0.2511(6) 0.019(2) Uani 1 1 d . . . . .
H2A H 1.0721 0.2067 0.2511 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9339(12) 0.2589(5) 0.3126(5) 0.019(2) Uani 1 1 d . . . . .
N3 N 0.8123(10) 0.3109(4) 0.3230(4) 0.0223(19) Uani 1 1 d . . . . .
C4 C 0.9724(14) 0.2347(6) 0.1290(5) 0.032(3) Uani 1 1 d . . . . .
H4A H 0.8753 0.2269 0.0923 0.048 Uiso 1 1 calc R U . . .
H4B H 1.0288 0.1847 0.1419 0.048 Uiso 1 1 calc R U . . .
H4C H 1.0609 0.2702 0.1153 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0386(14) 0.2134(6) 0.3712(5) 0.033(3) Uani 1 1 d . . . . .
H5A H 1.1428 0.2437 0.3906 0.049 Uiso 1 1 calc R U . . .
H5B H 1.0777 0.1635 0.3554 0.049 Uiso 1 1 calc R U . . .
H5C H 0.9615 0.2043 0.4046 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6877(14) 0.3423(6) 0.1132(5) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.5075(14) 0.3239(6) 0.0918(5) 0.027(3) Uani 1 1 d . . . . .
F7 F 0.4176(8) 0.2804(4) 0.1290(3) 0.0400(16) Uani 1 1 d . . . . .
C8 C 0.4173(16) 0.3509(7) 0.0325(6) 0.038(3) Uani 1 1 d . . . . .
F8 F 0.2455(9) 0.3332(4) 0.0144(3) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.5043(18) 0.3964(7) -0.0091(5) 0.039(3) Uani 1 1 d . U . . .
F9 F 0.4170(11) 0.4220(5) -0.0655(3) 0.074(2) Uani 1 1 d . . . . .
C10 C 0.6841(17) 0.4135(8) 0.0129(6) 0.044(3) Uani 1 1 d . . . . .
F10 F 0.7684(10) 0.4579(5) -0.0265(4) 0.078(3) Uani 1 1 d . . . . .
C11 C 0.7712(15) 0.3883(7) 0.0715(5) 0.036(3) Uani 1 1 d . . . . .
F11 F 0.9393(9) 0.4104(4) 0.0903(3) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.7838(13) 0.3270(6) 0.3876(5) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.8993(14) 0.3680(6) 0.4327(5) 0.030(2) Uani 1 1 d . . . . .
F13 F 1.0609(8) 0.3886(4) 0.4179(3) 0.0418(17) Uani 1 1 d . . . . .
C14 C 0.8587(17) 0.3932(6) 0.4926(5) 0.033(3) Uani 1 1 d . . . . .
F14 F 0.9793(9) 0.4320(4) 0.5361(3) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.6921(16) 0.3765(7) 0.5083(6) 0.040(3) Uani 1 1 d . . . . .
F15 F 0.6510(10) 0.3995(5) 0.5671(3) 0.067(2) Uani 1 1 d . . . . .
C16 C 0.5699(16) 0.3353(7) 0.4653(6) 0.035(3) Uani 1 1 d . . . . .
F16 F 0.4107(9) 0.3181(4) 0.4810(4) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.6189(14) 0.3110(6) 0.4070(5) 0.028(3) Uani 1 1 d . . . . .
F17 F 0.4971(8) 0.2699(4) 0.3653(3) 0.0437(17) Uani 1 1 d . . . . .
C20 C 0.7367(15) 0.5564(7) 0.2344(6) 0.040(3) Uani 1 1 d . . . . .
H20A H 0.7988 0.5334 0.2025 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7643(14) 0.5409(8) 0.3021(7) 0.050(4) Uani 1 1 d . . . . .
H21A H 0.8520 0.5071 0.3247 0.060 Uiso 1 1 calc R U . . .
C22 C 0.6386(15) 0.5843(7) 0.3307(6) 0.042(3) Uani 1 1 d . . . . .
H22A H 0.6239 0.5846 0.3759 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5388(14) 0.6275(6) 0.2792(7) 0.045(4) Uani 1 1 d . . . . .
H23A H 0.4437 0.6619 0.2841 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5992(15) 0.6125(7) 0.2220(7) 0.047(4) Uani 1 1 d . . . . .
H24A H 0.5569 0.6356 0.1805 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2306(15) 0.4340(8) 0.2085(8) 0.053(4) Uani 1 1 d . . . . .
H25A H 0.2406 0.3965 0.1753 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2022(14) 0.5125(8) 0.1977(7) 0.057(4) Uani 1 1 d . . . . .
H26A H 0.1891 0.5392 0.1568 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1966(14) 0.5450(8) 0.2614(8) 0.048(4) Uani 1 1 d . . . . .
H27A H 0.1745 0.5981 0.2698 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2268(15) 0.4898(9) 0.3072(7) 0.055(4) Uani 1 1 d . . . . .
H28A H 0.2362 0.4972 0.3535 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2423(15) 0.4185(7) 0.2750(7) 0.047(4) Uani 1 1 d . . . . .
H29A H 0.2580 0.3688 0.2952 0.057 Uiso 1 1 calc R U . . .


_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 C23 2.212(10) . ?
W1 C27 2.234(10) . ?
W1 C22 2.241(10) . ?
W1 C28 2.253(11) . ?
W1 C26 2.269(11) . ?
W1 C24 2.296(12) . ?
W1 C25 2.321(11) . ?
W1 C20 2.324(10) . ?
W1 C21 2.325(11) . ?
W1 C29 2.344(11) . ?
W1 Cu1 2.7220(12) . ?
Cu1 N1 1.985(8) . ?
Cu1 N3 1.987(8) . ?
N1 C1 1.326(11) . ?
N1 C6 1.415(12) . ?
C1 C2 1.430(14) . ?
C1 C4 1.521(13) . ?
C2 C3 1.380(13) . ?
C3 N3 1.326(11) . ?
C3 C5 1.548(13) . ?
N3 C12 1.402(12) . ?
C6 C11 1.387(14) . ?
C6 C7 1.407(13) . ?
C7 F7 1.329(12) . ?
C7 C8 1.382(14) . ?
C8 F8 1.335(12) . ?
C8 C9 1.396(16) . ?
C9 F9 1.319(13) . ?
C9 C10 1.402(15) . ?
C10 F10 1.344(13) . ?
C10 C11 1.352(15) . ?
C11 F11 1.331(12) . ?
C12 C13 1.369(14) . ?
C12 C17 1.399(13) . ?
C13 F13 1.356(11) . ?
C13 C14 1.382(14) . ?
C14 F14 1.352(12) . ?
C14 C15 1.383(15) . ?
C15 F15 1.350(12) . ?
C15 C16 1.375(16) . ?
C16 F16 1.332(12) . ?
C16 C17 1.371(14) . ?
C17 F17 1.358(12) . ?
C20 C21 1.397(16) . ?
C20 C24 1.416(16) . ?
C21 C22 1.410(15) . ?
C22 C23 1.414(16) . ?
C23 C24 1.349(16) . ?
C25 C29 1.379(17) . ?
C25 C26 1.381(18) . ?
C26 C27 1.427(18) . ?
C27 C28 1.331(18) . ?
C28 C29 1.407(17) . ?

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
C23 W1 C27 82.6(4) . . ?
C23 W1 C22 37.0(4) . . ?
C27 W1 C22 103.1(5) . . ?
C23 W1 C28 101.6(5) . . ?
C27 W1 C28 34.5(5) . . ?
C22 W1 C28 102.0(4) . . ?
C23 W1 C26 100.8(5) . . ?
C27 W1 C26 36.9(5) . . ?
C22 W1 C26 133.6(5) . . ?
C28 W1 C26 59.9(5) . . ?
C23 W1 C24 34.8(4) . . ?
C27 W1 C24 100.4(5) . . ?
C22 W1 C24 59.6(5) . . ?
C28 W1 C24 130.2(5) . . ?
C26 W1 C24 97.8(4) . . ?
C23 W1 C25 135.6(5) . . ?
C27 W1 C25 58.6(4) . . ?
C22 W1 C25 160.1(4) . . ?
C28 W1 C25 58.8(5) . . ?
C26 W1 C25 35.0(5) . . ?
C24 W1 C25 127.2(5) . . ?
C23 W1 C20 59.2(4) . . ?
C27 W1 C20 136.0(5) . . ?
C22 W1 C20 59.5(4) . . ?
C28 W1 C20 159.9(4) . . ?
C26 W1 C20 125.5(5) . . ?
C24 W1 C20 35.7(4) . . ?
C25 W1 C20 138.4(5) . . ?
C23 W1 C21 59.8(4) . . ?
C27 W1 C21 138.6(5) . . ?
C22 W1 C21 35.9(4) . . ?
C28 W1 C21 132.6(5) . . ?
C26 W1 C21 156.6(5) . . ?
C24 W1 C21 58.8(4) . . ?
C25 W1 C21 162.8(5) . . ?
C20 W1 C21 35.0(4) . . ?
C23 W1 C29 136.8(4) . . ?
C27 W1 C29 57.8(5) . . ?
C22 W1 C29 131.3(4) . . ?
C28 W1 C29 35.6(4) . . ?
C26 W1 C29 58.4(5) . . ?
C24 W1 C29 155.6(4) . . ?
C25 W1 C29 34.4(4) . . ?
C20 W1 C29 164.1(4) . . ?
C21 W1 C29 144.6(5) . . ?
C23 W1 Cu1 134.6(3) . . ?
C27 W1 Cu1 142.7(3) . . ?
C22 W1 Cu1 107.6(3) . . ?
C28 W1 Cu1 116.5(4) . . ?
C26 W1 Cu1 118.8(4) . . ?
C24 W1 Cu1 113.2(3) . . ?
C25 W1 Cu1 87.2(3) . . ?
C20 W1 Cu1 79.1(3) . . ?
C21 W1 Cu1 76.0(3) . . ?
C29 W1 Cu1 85.7(3) . . ?
N1 Cu1 N3 96.0(3) . . ?
N1 Cu1 W1 133.9(2) . . ?
N3 Cu1 W1 129.0(2) . . ?
C1 N1 C6 121.0(8) . . ?
C1 N1 Cu1 122.6(6) . . ?
C6 N1 Cu1 116.3(6) . . ?
N1 C1 C2 123.5(9) . . ?
N1 C1 C4 120.5(9) . . ?
C2 C1 C4 116.0(9) . . ?
C3 C2 C1 130.2(9) . . ?
N3 C3 C2 123.7(9) . . ?
N3 C3 C5 120.2(9) . . ?
C2 C3 C5 116.1(9) . . ?
C3 N3 C12 119.9(8) . . ?
C3 N3 Cu1 123.3(6) . . ?
C12 N3 Cu1 116.7(6) . . ?
C11 C6 C7 116.8(10) . . ?
C11 C6 N1 124.8(9) . . ?
C7 C6 N1 118.0(9) . . ?
F7 C7 C8 117.7(9) . . ?
F7 C7 C6 120.6(9) . . ?
C8 C7 C6 121.7(11) . . ?
F8 C8 C7 119.9(11) . . ?
F8 C8 C9 119.5(11) . . ?
C7 C8 C9 120.6(11) . . ?
F9 C9 C8 120.2(12) . . ?
F9 C9 C10 123.0(11) . . ?
C8 C9 C10 116.8(11) . . ?
F10 C10 C11 120.3(11) . . ?
F10 C10 C9 117.1(11) . . ?
C11 C10 C9 122.6(11) . . ?
F11 C11 C10 118.8(11) . . ?
F11 C11 C6 119.7(10) . . ?
C10 C11 C6 121.5(11) . . ?
C13 C12 C17 114.7(10) . . ?
C13 C12 N3 124.4(9) . . ?
C17 C12 N3 120.3(9) . . ?
F13 C13 C12 119.4(10) . . ?
F13 C13 C14 116.8(10) . . ?
C12 C13 C14 123.7(10) . . ?
F14 C14 C13 121.3(11) . . ?
F14 C14 C15 120.0(11) . . ?
C13 C14 C15 118.6(11) . . ?
F15 C15 C16 119.9(11) . . ?
F15 C15 C14 119.5(12) . . ?
C16 C15 C14 120.6(11) . . ?
F16 C16 C17 121.4(11) . . ?
F16 C16 C15 120.5(11) . . ?
C17 C16 C15 118.1(11) . . ?
F17 C17 C16 117.3(10) . . ?
F17 C17 C12 118.5(9) . . ?
C16 C17 C12 124.2(11) . . ?
C21 C20 C24 107.6(11) . . ?
C21 C20 W1 72.6(6) . . ?
C24 C20 W1 71.1(6) . . ?
C20 C21 C22 107.8(11) . . ?
C20 C21 W1 72.5(7) . . ?
C22 C21 W1 68.8(6) . . ?
C21 C22 C23 106.6(11) . . ?
C21 C22 W1 75.3(6) . . ?
C23 C22 W1 70.4(6) . . ?
C24 C23 C22 109.5(10) . . ?
C24 C23 W1 76.0(7) . . ?
C22 C23 W1 72.6(6) . . ?
C23 C24 C20 108.3(11) . . ?
C23 C24 W1 69.2(6) . . ?
C20 C24 W1 73.2(7) . . ?
C29 C25 C26 109.4(12) . . ?
C29 C25 W1 73.7(7) . . ?
C26 C25 W1 70.4(7) . . ?
C25 C26 C27 105.2(12) . . ?
C25 C26 W1 74.6(7) . . ?
C27 C26 W1 70.2(7) . . ?
C28 C27 C26 109.9(12) . . ?
C28 C27 W1 73.5(7) . . ?
C26 C27 W1 72.9(6) . . ?
C27 C28 C29 107.9(13) . . ?
C27 C28 W1 72.0(7) . . ?
C29 C28 W1 75.7(7) . . ?
C25 C29 C28 107.4(12) . . ?
C25 C29 W1 71.9(7) . . ?
C28 C29 W1 68.7(6) . . ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.174

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_S1
_database_code_depnum_ccdc_archive 'CCDC 1818010'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H68 Cu2 Li2 Si4 W2'
_chemical_formula_sum            'C36 H68 Cu2 Li2 Si4 W2'
_chemical_formula_weight         1121.92

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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2525(5)
_cell_length_b                   10.8355(7)
_cell_length_c                   12.4680(7)
_cell_angle_alpha                67.095(6)
_cell_angle_beta                 72.887(5)
_cell_angle_gamma                63.990(6)
_cell_volume                     1133.80(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      3.8790
_cell_measurement_theta_max      73.4730

_exptl_crystal_description       tablets
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    11.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            6338
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.893
_diffrn_reflns_theta_max         73.778
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4296
_reflns_number_gt                3956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.5057P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00104(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4296
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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_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 0.62474(2) 0.32964(2) 0.83746(2) 0.02948(8) Uani 1 1 d . . . . .
H1A H 0.718(4) 0.367(4) 0.892(3) 0.015(9) Uiso 1 1 d . . . . .
H1B H 0.771(5) 0.190(5) 0.836(4) 0.038(12) Uiso 1 1 d . . . . .
Cu1 Cu 1.07933(7) -0.02054(7) 0.84831(5) 0.03304(14) Uani 1 1 d . . . . .
Li1 Li 0.9088(7) 0.1928(7) 0.9329(5) 0.0283(13) Uani 1 1 d . . . . .
C2 C 1.1188(5) 0.1573(5) 0.7949(3) 0.0336(8) Uani 1 1 d . . . . .
H2A H 1.0260 0.2417 0.7818 0.040 Uiso 1 1 calc R U . . .
H2B H 1.1598 0.1600 0.8562 0.040 Uiso 1 1 calc R U . . .
Si3 Si 1.25065(13) 0.16631(14) 0.65615(9) 0.0370(3) Uani 1 1 d . . . . .
C4 C 1.3192(7) 0.3137(7) 0.6214(4) 0.0672(18) Uani 1 1 d . . . . .
H4A H 1.3867 0.3188 0.5468 0.101 Uiso 1 1 calc R U . . .
H4B H 1.3708 0.2938 0.6846 0.101 Uiso 1 1 calc R U . . .
H4C H 1.2360 0.4058 0.6145 0.101 Uiso 1 1 calc R U . . .
C5 C 1.4141(6) -0.0061(8) 0.6669(5) 0.0738(19) Uani 1 1 d . . . . .
H5A H 1.3848 -0.0815 0.6682 0.111 Uiso 1 1 calc R U . . .
H5B H 1.4535 -0.0351 0.7394 0.111 Uiso 1 1 calc R U . . .
H5C H 1.4896 0.0082 0.5988 0.111 Uiso 1 1 calc R U . . .
C6 C 1.1661(6) 0.2076(6) 0.5260(4) 0.0474(11) Uani 1 1 d . . . . .
H6A H 1.1196 0.1387 0.5428 0.071 Uiso 1 1 calc R U . . .
H6B H 1.2424 0.2002 0.4571 0.071 Uiso 1 1 calc R U . . .
H6C H 1.0920 0.3056 0.5101 0.071 Uiso 1 1 calc R U . . .
C7 C 1.0561(6) -0.2062(5) 0.9001(4) 0.0427(10) Uani 1 1 d . . . . .
H7A H 1.1501 -0.2861 0.9197 0.051 Uiso 1 1 calc R U . . .
H7B H 0.9811 -0.2129 0.9713 0.051 Uiso 1 1 calc R U . . .
Si8 Si 0.99839(13) -0.21881(14) 0.77877(11) 0.0387(3) Uani 1 1 d . . . . .
C9 C 0.9848(7) -0.3981(7) 0.8141(6) 0.0701(17) Uani 1 1 d . . . . .
H9A H 1.0798 -0.4750 0.8309 0.105 Uiso 1 1 calc R U . . .
H9B H 0.9574 -0.4017 0.7467 0.105 Uiso 1 1 calc R U . . .
H9C H 0.9100 -0.4112 0.8831 0.105 Uiso 1 1 calc R U . . .
C10 C 0.8147(7) -0.0815(8) 0.7497(7) 0.088(2) Uani 1 1 d . . . . .
H10A H 0.7455 -0.0877 0.8234 0.132 Uiso 1 1 calc R U . . .
H10B H 0.7811 -0.0986 0.6927 0.132 Uiso 1 1 calc R U . . .
H10C H 0.8200 0.0146 0.7178 0.132 Uiso 1 1 calc R U . . .
C11 C 1.1335(8) -0.1993(8) 0.6414(5) 0.0720(18) Uani 1 1 d . . . . .
H11A H 1.1178 -0.0971 0.6023 0.108 Uiso 1 1 calc R U . . .
H11B H 1.1204 -0.2390 0.5886 0.108 Uiso 1 1 calc R U . . .
H11C H 1.2333 -0.2516 0.6612 0.108 Uiso 1 1 calc R U . . .
C21 C 0.5932(6) 0.1344(5) 0.9955(4) 0.0481(11) Uani 1 1 d . . . . .
H21A H 0.6690 0.0427 1.0176 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4994(5) 0.1790(5) 0.9125(4) 0.0431(10) Uani 1 1 d . . . . .
H22A H 0.5022 0.1240 0.8677 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4009(5) 0.3209(5) 0.9094(4) 0.0455(11) Uani 1 1 d . . . . .
H23A H 0.3238 0.3773 0.8631 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4366(6) 0.3655(6) 0.9876(5) 0.0524(12) Uani 1 1 d . . . . .
H24A H 0.3894 0.4563 1.0018 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5551(6) 0.2486(6) 1.0391(4) 0.0513(13) Uani 1 1 d . . . . .
H25A H 0.6021 0.2473 1.0950 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7743(6) 0.3629(7) 0.6549(4) 0.0554(14) Uani 1 1 d . . . . .
H26A H 0.8698 0.2956 0.6388 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7433(7) 0.4766(6) 0.6939(4) 0.0589(15) Uani 1 1 d . . . . .
H27A H 0.8138 0.5003 0.7087 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5881(7) 0.5535(5) 0.7086(5) 0.0589(15) Uani 1 1 d . . . . .
H28A H 0.5361 0.6360 0.7353 0.071 Uiso 1 1 calc R U . . .
C29 C 0.5272(6) 0.4792(5) 0.6742(4) 0.0451(11) Uani 1 1 d . . . . .
H29A H 0.4262 0.5050 0.6731 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6447(5) 0.3612(5) 0.6425(4) 0.0450(11) Uani 1 1 d . . . . .
H30A H 0.6364 0.2931 0.6172 0.054 Uiso 1 1 calc R U . . .


_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 C29 2.231(4) . ?
W1 C23 2.234(4) . ?
W1 C28 2.265(4) . ?
W1 C22 2.266(4) . ?
W1 C24 2.271(5) . ?
W1 C30 2.279(4) . ?
W1 C25 2.319(4) . ?
W1 C27 2.327(5) . ?
W1 C21 2.333(4) . ?
W1 C26 2.336(5) . ?
W1 Li1 2.996(6) . ?
Cu1 C7 1.960(4) . ?
Cu1 C2 1.961(4) . ?
Cu1 Li1 2.604(7) . ?
Cu1 Li1 2.640(6) 2_757 ?
Li1 C7 2.281(7) 2_757 ?
Li1 C2 2.314(7) . ?
Li1 Cu1 2.640(6) 2_757 ?
C2 Si3 1.854(4) . ?
Si3 C4 1.871(5) . ?
Si3 C6 1.872(4) . ?
Si3 C5 1.873(6) . ?
C7 Si8 1.848(4) . ?
C7 Li1 2.281(7) 2_757 ?
Si8 C10 1.849(6) . ?
Si8 C11 1.864(6) . ?
Si8 C9 1.877(6) . ?
C21 C25 1.397(7) . ?
C21 C22 1.421(7) . ?
C22 C23 1.414(7) . ?
C23 C24 1.432(7) . ?
C24 C25 1.403(8) . ?
C26 C27 1.374(8) . ?
C26 C30 1.391(7) . ?
C27 C28 1.430(9) . ?
C28 C29 1.445(7) . ?
C29 C30 1.416(7) . ?

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
C29 W1 C23 84.52(18) . . ?
C29 W1 C28 37.49(18) . . ?
C23 W1 C28 105.4(2) . . ?
C29 W1 C22 102.40(17) . . ?
C23 W1 C22 36.62(17) . . ?
C28 W1 C22 135.7(2) . . ?
C29 W1 C24 105.1(2) . . ?
C23 W1 C24 37.04(18) . . ?
C28 W1 C24 103.8(2) . . ?
C22 W1 C24 61.29(18) . . ?
C29 W1 C30 36.58(18) . . ?
C23 W1 C30 102.82(17) . . ?
C28 W1 C30 61.25(19) . . ?
C22 W1 C30 98.80(17) . . ?
C24 W1 C30 135.53(19) . . ?
C29 W1 C25 140.3(2) . . ?
C23 W1 C25 59.81(18) . . ?
C28 W1 C25 132.3(2) . . ?
C22 W1 C25 59.76(17) . . ?
C24 W1 C25 35.6(2) . . ?
C30 W1 C25 158.53(18) . . ?
C29 W1 C27 60.16(17) . . ?
C23 W1 C27 141.1(2) . . ?
C28 W1 C27 36.3(2) . . ?
C22 W1 C27 157.58(19) . . ?
C24 W1 C27 133.6(2) . . ?
C30 W1 C27 58.78(18) . . ?
C25 W1 C27 142.64(19) . . ?
C29 W1 C21 138.30(17) . . ?
C23 W1 C21 59.77(18) . . ?
C28 W1 C21 163.0(2) . . ?
C22 W1 C21 35.96(17) . . ?
C24 W1 C21 59.55(19) . . ?
C30 W1 C21 127.08(18) . . ?
C25 W1 C21 34.96(18) . . ?
C27 W1 C21 159.1(2) . . ?
C29 W1 C26 59.47(19) . . ?
C23 W1 C26 137.85(18) . . ?
C28 W1 C26 59.6(2) . . ?
C22 W1 C26 126.24(19) . . ?
C24 W1 C26 162.8(2) . . ?
C30 W1 C26 35.06(17) . . ?
C25 W1 C26 160.2(2) . . ?
C27 W1 C26 34.3(2) . . ?
C21 W1 C26 136.6(2) . . ?
C29 W1 Li1 140.89(17) . . ?
C23 W1 Li1 134.60(18) . . ?
C28 W1 Li1 113.62(19) . . ?
C22 W1 Li1 110.72(17) . . ?
C24 W1 Li1 108.73(19) . . ?
C30 W1 Li1 115.63(17) . . ?
C25 W1 Li1 76.65(18) . . ?
C27 W1 Li1 82.14(18) . . ?
C21 W1 Li1 77.54(17) . . ?
C26 W1 Li1 83.84(17) . . ?
C7 Cu1 C2 175.7(2) . . ?
C7 Cu1 Li1 124.7(2) . . ?
C2 Cu1 Li1 58.91(18) . . ?
C7 Cu1 Li1 57.19(18) . 2_757 ?
C2 Cu1 Li1 122.24(17) . 2_757 ?
Li1 Cu1 Li1 88.1(2) . 2_757 ?
C7 Li1 C2 113.0(3) 2_757 . ?
C7 Li1 Cu1 121.8(3) 2_757 . ?
C2 Li1 Cu1 46.54(16) . . ?
C7 Li1 Cu1 46.22(16) 2_757 2_757 ?
C2 Li1 Cu1 119.3(3) . 2_757 ?
Cu1 Li1 Cu1 91.9(2) . 2_757 ?
C7 Li1 W1 126.2(3) 2_757 . ?
C2 Li1 W1 115.6(2) . . ?
Cu1 Li1 W1 108.1(2) . . ?
Cu1 Li1 W1 119.1(2) 2_757 . ?
Si3 C2 Cu1 110.2(2) . . ?
Si3 C2 Li1 164.2(3) . . ?
Cu1 C2 Li1 74.6(2) . . ?
C2 Si3 C4 110.4(2) . . ?
C2 Si3 C6 112.7(2) . . ?
C4 Si3 C6 106.1(2) . . ?
C2 Si3 C5 111.6(2) . . ?
C4 Si3 C5 107.5(3) . . ?
C6 Si3 C5 108.3(3) . . ?
Si8 C7 Cu1 108.0(2) . . ?
Si8 C7 Li1 170.6(3) . 2_757 ?
Cu1 C7 Li1 76.6(2) . 2_757 ?
C7 Si8 C10 111.1(3) . . ?
C7 Si8 C11 111.3(3) . . ?
C10 Si8 C11 109.8(4) . . ?
C7 Si8 C9 112.0(3) . . ?
C10 Si8 C9 106.3(3) . . ?
C11 Si8 C9 106.1(3) . . ?
C25 C21 C22 108.3(5) . . ?
C25 C21 W1 72.0(3) . . ?
C22 C21 W1 69.5(2) . . ?
C23 C22 C21 106.9(4) . . ?
C23 C22 W1 70.5(2) . . ?
C21 C22 W1 74.6(2) . . ?
C22 C23 C24 108.7(4) . . ?
C22 C23 W1 72.9(2) . . ?
C24 C23 W1 72.9(3) . . ?
C25 C24 C23 106.5(5) . . ?
C25 C24 W1 74.1(3) . . ?
C23 C24 W1 70.1(3) . . ?
C21 C25 C24 109.5(4) . . ?
C21 C25 W1 73.1(3) . . ?
C24 C25 W1 70.4(3) . . ?
C27 C26 C30 109.7(5) . . ?
C27 C26 W1 72.5(3) . . ?
C30 C26 W1 70.2(3) . . ?
C26 C27 C28 109.3(5) . . ?
C26 C27 W1 73.2(3) . . ?
C28 C27 W1 69.5(3) . . ?
C27 C28 C29 105.3(5) . . ?
C27 C28 W1 74.2(3) . . ?
C29 C28 W1 70.0(2) . . ?
C30 C29 C28 108.0(5) . . ?
C30 C29 W1 73.5(3) . . ?
C28 C29 W1 72.5(3) . . ?
C26 C30 C29 107.7(5) . . ?
C26 C30 W1 74.7(3) . . ?
C29 C30 W1 69.9(3) . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.097

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-W
_database_code_depnum_ccdc_archive 'CCDC 1818009'
_audit_update_record             
;
2018-01-19 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 Cu F6 N O W, C6 H6'
_chemical_formula_sum            'C30 H30 Cu F6 N O W'
_chemical_formula_weight         781.94

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'
Cu Cu 0.3201 1.2651 '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'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.3041(5)
_cell_length_b                   9.7028(5)
_cell_length_c                   13.4827(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.228(4)
_cell_angle_gamma                90
_cell_volume                     1450.49(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2126
_cell_measurement_theta_min      2.6740
_cell_measurement_theta_max      26.5960

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.758
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            5129
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.604
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3093
_reflns_number_gt                2722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+2.0378P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3093
_refine_ls_number_parameters     238
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_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_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 0.15984(3) 0.750000 0.49840(2) 0.02784(11) Uani 1 2 d S T P B .
Cu1 Cu 0.04941(8) 0.750000 0.65270(7) 0.0321(2) Uani 1 2 d S T P B .
H1 H 0.110(4) 0.645(5) 0.581(4) 0.034(15) Uiso 1 1 d . . . . .
O1 O -0.1349(5) 0.750000 0.6258(4) 0.0446(15) Uani 1 2 d S T P . .
C1 C -0.1885(7) 0.750000 0.7010(7) 0.037(2) Uani 1 2 d S T P B .
C2 C -0.1455(7) 0.750000 0.8025(6) 0.0340(19) Uani 1 2 d S T P . .
H2A H -0.202686 0.750000 0.845709 0.041 Uiso 1 2 calc R U P B .
C3 C -0.0188(7) 0.750000 0.8495(6) 0.037(2) Uani 1 2 d S T P B .
N3 N 0.0681(5) 0.750000 0.7996(5) 0.0307(15) Uani 1 2 d S T P . .
C4 C -0.3249(8) 0.750000 0.6642(8) 0.050(2) Uani 1 2 d S T P . .
F4A F -0.3879(4) 0.750000 0.7392(4) 0.0690(18) Uani 1 2 d S T P B .
F4B F -0.3626(4) 0.6427(7) 0.6096(5) 0.130(2) Uani 1 1 d . . . . .
C5 C 0.0058(8) 0.750000 0.9639(7) 0.048(2) Uani 1 2 d S T P . .
F5A F -0.0945(5) 0.750000 1.0026(4) 0.082(2) Uani 1 2 d S T P B .
F5B F 0.0679(4) 0.6404(4) 1.0034(3) 0.0651(11) Uani 1 1 d . . . . .
C6 C 0.1933(6) 0.750000 0.8494(6) 0.0251(16) Uani 1 2 d S T P B .
C7 C 0.2538(5) 0.6240(6) 0.8663(4) 0.0297(12) Uani 1 1 d . . . . .
C8 C 0.3771(5) 0.6282(6) 0.9060(4) 0.0313(13) Uani 1 1 d . . . . .
H8A H 0.419580 0.543614 0.919345 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4401(7) 0.750000 0.9267(6) 0.0313(18) Uani 1 2 d S T P . .
C10 C 0.1907(5) 0.4895(6) 0.8398(5) 0.0445(16) Uani 1 1 d . . . . .
H10A H 0.249071 0.413926 0.854595 0.067 Uiso 1 1 calc R U . . .
H10B H 0.154135 0.488648 0.767671 0.067 Uiso 1 1 calc R U . . .
H10C H 0.127744 0.477727 0.879792 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5739(7) 0.750000 0.9732(6) 0.040(2) Uani 1 2 d S T P . .
H11A H 0.584684 0.732017 1.045934 0.060 Uiso 0.5 1 calc R U P A -1
H11B H 0.608596 0.839975 0.962283 0.060 Uiso 0.5 1 calc R U P A -1
H11C H 0.614569 0.678008 0.941388 0.060 Uiso 0.5 1 calc R U P A -1
C21 C -0.0317(5) 0.6782(6) 0.4179(4) 0.0401(15) Uani 1 1 d . . . . .
H21A H -0.087153 0.618164 0.448276 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0567(6) 0.6313(8) 0.3640(5) 0.0536(19) Uani 1 1 d . . . . .
H22A H 0.071088 0.533458 0.346220 0.064 Uiso 1 1 calc R U . B .
C23 C 0.1105(8) 0.750000 0.3299(6) 0.052(3) Uani 1 2 d S T P B .
H23A H 0.168693 0.750001 0.282735 0.063 Uiso 1 2 calc R U P . .
C31 C 0.3309(11) 0.7003(19) 0.6199(7) 0.039(5) Uani 0.5 1 d G U P B -1
H31A H 0.334225 0.638452 0.679662 0.046 Uiso 0.5 1 calc R U P B -1
C32 C 0.3471(16) 0.6592(11) 0.5223(10) 0.045(4) Uani 0.5 1 d G U P B -1
H32A H 0.367995 0.564243 0.502547 0.054 Uiso 0.5 1 calc R U P B -1
C33 C 0.3426(6) 0.7792(14) 0.4614(5) 0.050(5) Uani 0.5 1 d G U P B -1
H33A H 0.360979 0.783259 0.391820 0.060 Uiso 0.5 1 calc R U P B -1
C34 C 0.3236(15) 0.8944(13) 0.5213(10) 0.050(5) Uani 0.5 1 d G U P B -1
H34A H 0.322929 0.993253 0.500098 0.060 Uiso 0.5 1 calc R U P B -1
C35 C 0.3164(10) 0.846(2) 0.6192(7) 0.050(5) Uani 0.5 1 d G U P B -1
H35A H 0.306305 0.903914 0.678205 0.060 Uiso 0.5 1 calc R U P B -1
C41 C 0.4341(10) 0.2962(15) 0.7014(9) 0.062(7) Uani 0.5 1 d G . P C -1
H41A H 0.362156 0.323721 0.656906 0.075 Uiso 0.5 1 calc R U P C -1
C42 C 0.5152(11) 0.3950(11) 0.7481(12) 0.054(6) Uani 0.5 1 d G . P C -1
H42A H 0.498800 0.490054 0.735480 0.065 Uiso 0.5 1 calc R U P C -1
C43 C 0.6205(9) 0.3546(9) 0.8132(9) 0.067(8) Uani 0.5 1 d G . P C -1
H43A H 0.675962 0.422148 0.845068 0.080 Uiso 0.5 1 calc R U P C -1
C44 C 0.6446(10) 0.2155(10) 0.8316(9) 0.070(9) Uani 0.5 1 d G . P C -1
H44A H 0.716483 0.187910 0.876083 0.084 Uiso 0.5 1 calc R U P C -1
C45 C 0.5634(14) 0.1167(9) 0.7849(14) 0.071(7) Uani 0.5 1 d G . P C -1
H45A H 0.579841 0.021575 0.797510 0.086 Uiso 0.5 1 calc R U P C -1
C46 C 0.4582(12) 0.1570(14) 0.7198(11) 0.075(8) Uani 0.5 1 d G . P C -1
H46A H 0.402677 0.089478 0.687922 0.090 Uiso 0.5 1 calc R U P C -1


_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 C23 2.231(8) . ?
W1 C33 2.236(7) . ?
W1 C32 2.257(18) . ?
W1 C22 2.269(6) 4_575 ?
W1 C22 2.269(6) . ?
W1 C34 2.294(19) . ?
W1 C31 2.328(11) . ?
W1 C21 2.332(5) . ?
W1 C21 2.332(5) 4_575 ?
W1 C35 2.350(13) . ?
W1 Cu1 2.6263(10) . ?
Cu1 N3 1.951(6) . ?
Cu1 O1 2.044(5) . ?
O1 C1 1.279(9) . ?
C1 C2 1.360(11) . ?
C1 C4 1.525(12) . ?
C2 C3 1.449(11) . ?
C3 N3 1.295(9) . ?
C3 C5 1.513(12) . ?
N3 C6 1.443(9) . ?
C4 F4B 1.298(7) . ?
C4 F4B 1.298(7) 4_575 ?
C4 F4A 1.345(10) . ?
C5 F5B 1.328(6) . ?
C5 F5B 1.328(7) 4_575 ?
C5 F5A 1.337(9) . ?
C6 C7 1.397(6) . ?
C6 C7 1.398(6) 4_575 ?
C7 C8 1.392(7) . ?
C7 C10 1.497(8) . ?
C8 C9 1.380(7) . ?
C9 C11 1.520(10) . ?
C21 C21 1.394(12) 4_575 ?
C21 C22 1.419(8) . ?
C22 C23 1.421(8) . ?
C31 C35 1.4200 . ?
C31 C32 1.4200 . ?
C32 C33 1.4200 . ?
C33 C34 1.4200 . ?
C34 C35 1.4200 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?

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
C23 W1 C33 80.3(3) . . ?
C23 W1 C32 100.8(4) . . ?
C33 W1 C32 36.84(17) . . ?
C23 W1 C22 36.8(2) . 4_575 ?
C33 W1 C22 96.4(3) . 4_575 ?
C32 W1 C22 129.4(4) . 4_575 ?
C23 W1 C22 36.8(2) . . ?
C33 W1 C22 103.9(3) . . ?
C32 W1 C22 103.8(3) . . ?
C22 W1 C22 61.0(4) 4_575 . ?
C23 W1 C34 99.9(4) . . ?
C33 W1 C34 36.51(19) . . ?
C32 W1 C34 60.63(12) . . ?
C22 W1 C34 94.2(4) 4_575 . ?
C22 W1 C34 133.9(4) . . ?
C23 W1 C31 136.5(4) . . ?
C33 W1 C31 60.41(18) . . ?
C32 W1 C31 36.0(2) . . ?
C22 W1 C31 153.4(3) 4_575 . ?
C22 W1 C31 133.1(5) . . ?
C34 W1 C31 59.61(16) . . ?
C23 W1 C21 60.0(3) . . ?
C33 W1 C21 138.5(3) . . ?
C32 W1 C21 135.2(3) . . ?
C22 W1 C21 59.6(2) 4_575 . ?
C22 W1 C21 35.9(2) . . ?
C34 W1 C21 153.8(3) . . ?
C31 W1 C21 146.6(4) . . ?
C23 W1 C21 60.0(3) . 4_575 ?
C33 W1 C21 132.3(3) . 4_575 ?
C32 W1 C21 160.6(4) . 4_575 ?
C22 W1 C21 35.9(2) 4_575 4_575 ?
C22 W1 C21 59.6(2) . 4_575 ?
C34 W1 C21 122.1(3) . 4_575 ?
C31 W1 C21 163.4(4) . 4_575 ?
C21 W1 C21 34.8(3) . 4_575 ?
C23 W1 C35 135.3(4) . . ?
C33 W1 C35 60.1(2) . . ?
C32 W1 C35 59.78(12) . . ?
C22 W1 C35 123.6(5) 4_575 . ?
C22 W1 C35 162.7(3) . . ?
C34 W1 C35 35.6(2) . . ?
C31 W1 C35 35.33(9) . . ?
C21 W1 C35 161.1(2) . . ?
C21 W1 C35 135.3(4) 4_575 . ?
C23 W1 Cu1 138.0(2) . . ?
C33 W1 Cu1 141.19(18) . . ?
C32 W1 Cu1 117.7(3) . . ?
C22 W1 Cu1 112.50(17) 4_575 . ?
C22 W1 Cu1 112.50(17) . . ?
C34 W1 Cu1 112.9(3) . . ?
C31 W1 Cu1 84.3(3) . . ?
C21 W1 Cu1 80.06(15) . . ?
C21 W1 Cu1 80.06(15) 4_575 . ?
C35 W1 Cu1 82.0(2) . . ?
N3 Cu1 O1 94.9(2) . . ?
N3 Cu1 W1 146.10(17) . . ?
O1 Cu1 W1 119.01(17) . . ?
C1 O1 Cu1 119.0(5) . . ?
O1 C1 C2 131.7(8) . . ?
O1 C1 C4 110.4(8) . . ?
C2 C1 C4 117.9(8) . . ?
C1 C2 C3 124.7(7) . . ?
N3 C3 C2 124.0(8) . . ?
N3 C3 C5 121.5(7) . . ?
C2 C3 C5 114.6(7) . . ?
C3 N3 C6 122.3(7) . . ?
C3 N3 Cu1 125.8(6) . . ?
C6 N3 Cu1 112.0(5) . . ?
F4B C4 F4B 106.7(10) . 4_575 ?
F4B C4 F4A 105.2(6) . . ?
F4B C4 F4A 105.2(6) 4_575 . ?
F4B C4 C1 112.6(5) . . ?
F4B C4 C1 112.6(5) 4_575 . ?
F4A C4 C1 113.9(9) . . ?
F5B C5 F5B 106.5(8) . 4_575 ?
F5B C5 F5A 105.4(5) . . ?
F5B C5 F5A 105.4(5) 4_575 . ?
F5B C5 C3 112.8(5) . . ?
F5B C5 C3 112.8(5) 4_575 . ?
F5A C5 C3 113.3(8) . . ?
C7 C6 C7 122.0(7) . 4_575 ?
C7 C6 N3 118.7(3) . . ?
C7 C6 N3 118.7(3) 4_575 . ?
C8 C7 C6 117.3(5) . . ?
C8 C7 C10 120.7(5) . . ?
C6 C7 C10 121.9(5) . . ?
C9 C8 C7 122.7(5) . . ?
C8 C9 C8 117.8(7) . 4_575 ?
C8 C9 C11 121.1(4) . . ?
C8 C9 C11 121.1(4) 4_575 . ?
C21 C21 C22 108.7(4) 4_575 . ?
C21 C21 W1 72.61(15) 4_575 . ?
C22 C21 W1 69.6(3) . . ?
C21 C22 C23 107.1(6) . . ?
C21 C22 W1 74.5(3) . . ?
C23 C22 W1 70.2(4) . . ?
C22 C23 C22 108.4(8) . 4_575 ?
C22 C23 W1 73.0(4) . . ?
C22 C23 W1 73.0(4) 4_575 . ?
C35 C31 C32 108.0 . . ?
C35 C31 W1 73.2(8) . . ?
C32 C31 W1 69.3(5) . . ?
C33 C32 C31 108.0 . . ?
C33 C32 W1 70.8(6) . . ?
C31 C32 W1 74.7(3) . . ?
C34 C33 C32 108.0 . . ?
C34 C33 W1 74.0(8) . . ?
C32 C33 W1 72.4(8) . . ?
C33 C34 C35 108.0 . . ?
C33 C34 W1 69.5(6) . . ?
C35 C34 W1 74.4(3) . . ?
C31 C35 C34 108.0 . . ?
C31 C35 W1 71.5(8) . . ?
C34 C35 W1 70.1(4) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.144

