####################################################################### 
# 
# 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_cu_mc2llz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2419290'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
# start Validation Reply Form
_vrf_PLAT971_cu_mc2llz_0m_a      
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From W1              4.83 eA-3  
RESPONSE: The residual electron density is located close to the W atom and
cannot be refined to anything chemically sensible. It is likely due to 
mosaicity of the crystal selected, which generated elongated Bragg peaks. 
;
# end Validation Reply Form
loop_
_audit_author_email
lzeng018@ucr.edu
veronicc@ucr.edu
'mconley@ucr.edu '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 F18 N2 O2 W'
_chemical_formula_sum            'C34 H40 F18 N2 O2 W'
_chemical_formula_weight         1034.53
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5049(9)
_cell_length_b                   13.5610(11)
_cell_length_c                   13.6443(11)
_cell_angle_alpha                87.086(5)
_cell_angle_beta                 87.639(6)
_cell_angle_gamma                81.043(6)
_cell_volume                     1916.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      68.64
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    6.710
_exptl_absorpt_correction_T_max  0.7509
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1439 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.8136.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       sytnesized
_exptl_crystal_recrystallization_method 'slow cooling of pentane to -30 C'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23570
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.784
_diffrn_reflns_theta_min         3.245
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5966
_reflns_number_total             6900
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.716
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+28.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12), C17(H17), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.79394(4) 0.24153(3) 0.27332(3) 0.02477(16) Uani 1 1 d . . . . .
F1 F 0.7498(7) 0.4550(4) 0.1018(4) 0.0444(15) Uani 1 1 d . . . . .
F2 F 0.9546(7) 0.4516(5) 0.1119(5) 0.0487(16) Uani 1 1 d . . . . .
F3 F 0.8254(8) 0.5913(4) 0.1175(5) 0.0503(17) Uani 1 1 d . . . . .
F4 F 0.6119(8) 0.5619(5) 0.2463(5) 0.0599(19) Uani 1 1 d . . . . .
F5 F 0.7481(9) 0.6474(4) 0.3029(6) 0.064(2) Uani 1 1 d . . . . .
F6 F 0.6806(8) 0.5287(5) 0.3908(5) 0.0518(17) Uani 1 1 d . . . . .
F7 F 0.9998(8) 0.5776(5) 0.2597(5) 0.0540(18) Uani 1 1 d . . . . .
F8 F 0.9433(8) 0.5104(5) 0.3989(4) 0.0499(17) Uani 1 1 d . . . . .
F9 F 1.0502(6) 0.4194(5) 0.2905(5) 0.0439(14) Uani 1 1 d . . . . .
F10 F 0.6470(6) 0.3440(5) 0.5430(5) 0.0453(15) Uani 1 1 d . . . . .
F11 F 0.8189(7) 0.4106(4) 0.5436(4) 0.0438(15) Uani 1 1 d . . . . .
F12 F 0.7721(7) 0.3169(5) 0.6660(4) 0.0464(15) Uani 1 1 d . . . . .
F13 F 1.0281(6) 0.3049(5) 0.4572(5) 0.0429(14) Uani 1 1 d . . . . .
F14 F 1.0280(6) 0.2568(5) 0.6086(4) 0.0426(14) Uani 1 1 d . . . . .
F15 F 1.0570(6) 0.1487(5) 0.4969(5) 0.0443(14) Uani 1 1 d . . . . .
F16 F 0.6880(7) 0.1458(5) 0.5974(5) 0.0547(18) Uani 1 1 d . . . . .
F17 F 0.8760(7) 0.1193(5) 0.6574(4) 0.0449(15) Uani 1 1 d . . . . .
F18 F 0.8430(7) 0.0608(4) 0.5189(5) 0.0464(15) Uani 1 1 d . . . . .
O1 O 0.8007(7) 0.3856(4) 0.2873(5) 0.0286(13) Uani 1 1 d . . . . .
O2 O 0.8085(7) 0.2348(4) 0.4231(4) 0.0287(14) Uani 1 1 d . . . . .
N1 N 0.6944(8) 0.1086(6) 0.3240(5) 0.0300(17) Uani 1 1 d . . . . .
H1A H 0.749719 0.053189 0.306691 0.036 Uiso 1 1 calc R U . . .
H1B H 0.692045 0.107607 0.390772 0.036 Uiso 1 1 calc R U . . .
N2 N 0.7337(7) 0.2441(5) 0.1543(6) 0.0247(16) Uani 1 1 d . . . . .
C1 C 0.9505(10) 0.1194(7) 0.2604(7) 0.035(2) Uani 1 1 d . . . . .
H1C H 0.980968 0.084283 0.322437 0.041 Uiso 1 1 calc R U . . .
H1D H 0.946273 0.073937 0.206511 0.041 Uiso 1 1 calc R U . . .
C2 C 0.9988(9) 0.2117(7) 0.2341(8) 0.032(2) Uani 1 1 d . . . . .
H2A H 1.023501 0.223032 0.164056 0.038 Uiso 1 1 calc R U . . .
H2B H 1.058243 0.233392 0.280138 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5666(9) 0.0915(7) 0.2966(7) 0.0286(19) Uani 1 1 d . . . . .
C4 C 0.4573(10) 0.1335(7) 0.3507(7) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.4608(10) 0.2013(7) 0.4346(7) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.552262 0.210998 0.441972 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3789(14) 0.3059(9) 0.4142(9) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.403727 0.332912 0.349474 0.077 Uiso 1 1 calc R U . . .
H6B H 0.394272 0.351171 0.464679 0.077 Uiso 1 1 calc R U . . .
H6C H 0.287237 0.299346 0.415672 0.077 Uiso 1 1 calc R U . . .
C7 C 0.4132(12) 0.1546(9) 0.5322(8) 0.044(3) Uani 1 1 d . . . . .
H7A H 0.325240 0.140797 0.525392 0.066 Uiso 1 1 calc R U . . .
H7B H 0.413916 0.201286 0.584620 0.066 Uiso 1 1 calc R U . . .
H7C H 0.470260 0.092143 0.548510 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3381(10) 0.1078(8) 0.3265(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.262076 0.134453 0.362251 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3297(10) 0.0442(8) 0.2514(8) 0.036(2) Uani 1 1 d . . . . .
H9 H 0.248655 0.026846 0.236684 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4403(9) 0.0059(7) 0.1977(7) 0.030(2) Uani 1 1 d . . . . .
H10 H 0.433700 -0.036442 0.145343 0.036 Uiso 1 1 calc R U . . .
C11 C 0.5606(9) 0.0288(7) 0.2196(6) 0.0279(19) Uani 1 1 d . . . . .
C12 C 0.6828(10) -0.0215(7) 0.1650(7) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.748920 0.024062 0.166192 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6607(11) -0.0381(9) 0.0576(7) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.604877 -0.089309 0.053984 0.059 Uiso 1 1 calc R U . . .
H13B H 0.743660 -0.060326 0.023911 0.059 Uiso 1 1 calc R U . . .
H13C H 0.619403 0.024521 0.025937 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7355(12) -0.1178(8) 0.2199(8) 0.043(3) Uani 1 1 d . . . . .
H14A H 0.751055 -0.103928 0.287769 0.064 Uiso 1 1 calc R U . . .
H14B H 0.816656 -0.147526 0.187842 0.064 Uiso 1 1 calc R U . . .
H14C H 0.672978 -0.164382 0.219549 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6762(10) 0.2487(6) 0.0644(7) 0.0279(19) Uani 1 1 d . . . . .
C16 C 0.5434(10) 0.2900(7) 0.0535(7) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.4573(10) 0.3296(8) 0.1393(7) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.502109 0.308566 0.201906 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4271(15) 0.4436(10) 0.1311(11) 0.062(4) Uani 1 1 d . . . . .
H18A H 0.507773 0.471481 0.123801 0.093 Uiso 1 1 calc R U . . .
H18B H 0.379554 0.468111 0.190612 0.093 Uiso 1 1 calc R U . . .
H18C H 0.374539 0.464332 0.073814 0.093 Uiso 1 1 calc R U . . .
C19 C 0.3300(11) 0.2896(9) 0.1416(9) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.289863 0.304105 0.077845 0.070 Uiso 1 1 calc R U . . .
H19B H 0.272582 0.321605 0.193048 0.070 Uiso 1 1 calc R U . . .
H19C H 0.345485 0.217144 0.155389 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4933(11) 0.2956(8) -0.0408(8) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.405319 0.322861 -0.049470 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5690(11) 0.2625(8) -0.1211(7) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.533135 0.267377 -0.184255 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6944(11) 0.2229(7) -0.1100(7) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.744621 0.200869 -0.166516 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7526(9) 0.2133(7) -0.0205(7) 0.0291(19) Uani 1 1 d . . . . .
C24 C 0.8963(10) 0.1722(8) -0.0134(7) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.913314 0.144831 0.055047 0.039 Uiso 1 1 calc R U . . .
C25 C 0.9388(11) 0.0893(7) -0.0845(7) 0.034(2) Uani 1 1 d . . . . .
H25A H 0.882104 0.038404 -0.075277 0.051 Uiso 1 1 calc R U . . .
H25B H 1.027785 0.058885 -0.071804 0.051 Uiso 1 1 calc R U . . .
H25C H 0.933793 0.117424 -0.152067 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9732(11) 0.2577(8) -0.0355(8) 0.040(2) Uani 1 1 d . . . . .
H26A H 0.969412 0.277201 -0.105636 0.060 Uiso 1 1 calc R U . . .
H26B H 1.063188 0.235882 -0.018309 0.060 Uiso 1 1 calc R U . . .
H26C H 0.936450 0.314880 0.003082 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8281(10) 0.4781(7) 0.2582(7) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.8388(12) 0.4942(7) 0.1457(8) 0.041(3) Uani 1 1 d . . . . .
C29 C 0.7151(13) 0.5551(8) 0.3015(8) 0.045(3) Uani 1 1 d . . . . .
C30 C 0.9573(12) 0.4983(8) 0.3012(8) 0.041(3) Uani 1 1 d . . . . .
C31 C 0.8455(10) 0.2357(7) 0.5169(7) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.7692(11) 0.3300(8) 0.5681(7) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.9924(10) 0.2386(7) 0.5205(7) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.8148(11) 0.1384(8) 0.5746(7) 0.036(2) Uani 1 1 d . . . . .


_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 O1 1.985(6) . ?
W1 O2 2.052(6) . ?
W1 N1 2.285(8) . ?
W1 N2 1.763(8) . ?
W1 C1 2.153(10) . ?
W1 C2 2.177(9) . ?
F1 C28 1.322(13) . ?
F2 C28 1.337(14) . ?
F3 C28 1.341(12) . ?
F4 C29 1.334(15) . ?
F5 C29 1.351(13) . ?
F6 C29 1.305(13) . ?
F7 C30 1.321(12) . ?
F8 C30 1.350(12) . ?
F9 C30 1.340(14) . ?
F10 C32 1.325(13) . ?
F11 C32 1.305(12) . ?
F12 C32 1.340(12) . ?
F13 C33 1.302(12) . ?
F14 C33 1.320(11) . ?
F15 C33 1.347(12) . ?
F16 C34 1.345(13) . ?
F17 C34 1.318(12) . ?
F18 C34 1.319(12) . ?
O1 C27 1.367(11) . ?
O2 C31 1.354(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.464(13) . ?
N2 C15 1.385(12) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.446(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.398(13) . ?
C3 C11 1.394(13) . ?
C4 C5 1.509(13) . ?
C4 C8 1.408(14) . ?
C5 H5 1.0000 . ?
C5 C6 1.558(16) . ?
C5 C7 1.543(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(13) . ?
C11 C12 1.539(13) . ?
C12 H12 1.0000 . ?
C12 C13 1.527(13) . ?
C12 C14 1.510(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.431(15) . ?
C15 C23 1.440(13) . ?
C16 C17 1.517(14) . ?
C16 C20 1.404(14) . ?
C17 H17 1.0000 . ?
C17 C18 1.529(17) . ?
C17 C19 1.518(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.379(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.354(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(14) . ?
C23 C24 1.531(14) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(13) . ?
C24 C26 1.525(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.541(14) . ?
C27 C29 1.570(16) . ?
C27 C30 1.568(15) . ?
C31 C32 1.578(14) . ?
C31 C33 1.552(14) . ?
C31 C34 1.572(13) . ?

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
O1 W1 O2 83.3(2) . . ?
O1 W1 N1 145.9(3) . . ?
O1 W1 C1 129.0(3) . . ?
O1 W1 C2 91.8(3) . . ?
O2 W1 N1 76.3(3) . . ?
O2 W1 C1 90.7(3) . . ?
O2 W1 C2 98.1(3) . . ?
N2 W1 O1 100.7(3) . . ?
N2 W1 O2 163.0(3) . . ?
N2 W1 N1 92.1(3) . . ?
N2 W1 C1 99.2(4) . . ?
N2 W1 C2 98.3(4) . . ?
C1 W1 N1 78.7(3) . . ?
C1 W1 C2 39.0(4) . . ?
C2 W1 N1 117.7(3) . . ?
C27 O1 W1 155.6(6) . . ?
C31 O2 W1 166.8(6) . . ?
W1 N1 H1A 105.7 . . ?
W1 N1 H1B 105.7 . . ?
H1A N1 H1B 106.2 . . ?
C3 N1 W1 126.3(6) . . ?
C3 N1 H1A 105.7 . . ?
C3 N1 H1B 105.7 . . ?
C15 N2 W1 175.2(6) . . ?
W1 C1 H1C 116.5 . . ?
W1 C1 H1D 116.5 . . ?
H1C C1 H1D 113.5 . . ?
C2 C1 W1 71.4(5) . . ?
C2 C1 H1C 116.5 . . ?
C2 C1 H1D 116.5 . . ?
W1 C2 H2A 116.7 . . ?
W1 C2 H2B 116.7 . . ?
C1 C2 W1 69.6(6) . . ?
C1 C2 H2A 116.7 . . ?
C1 C2 H2B 116.7 . . ?
H2A C2 H2B 113.7 . . ?
C4 C3 N1 119.6(8) . . ?
C11 C3 N1 117.5(8) . . ?
C11 C3 C4 122.8(9) . . ?
C3 C4 C5 124.0(9) . . ?
C3 C4 C8 117.2(9) . . ?
C8 C4 C5 118.7(8) . . ?
C4 C5 H5 108.0 . . ?
C4 C5 C6 111.7(9) . . ?
C4 C5 C7 111.5(8) . . ?
C6 C5 H5 108.0 . . ?
C7 C5 H5 108.0 . . ?
C7 C5 C6 109.4(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8 119.4 . . ?
C9 C8 C4 121.1(9) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(9) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(9) . . ?
C11 C10 H10 119.5 . . ?
C3 C11 C10 118.0(8) . . ?
C3 C11 C12 121.9(9) . . ?
C10 C11 C12 119.9(8) . . ?
C11 C12 H12 107.5 . . ?
C13 C12 C11 112.9(8) . . ?
C13 C12 H12 107.5 . . ?
C14 C12 C11 109.3(7) . . ?
C14 C12 H12 107.5 . . ?
C14 C12 C13 111.8(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 121.4(8) . . ?
N2 C15 C23 119.2(9) . . ?
C16 C15 C23 119.4(8) . . ?
C15 C16 C17 122.3(8) . . ?
C20 C16 C15 118.1(9) . . ?
C20 C16 C17 119.6(9) . . ?
C16 C17 H17 109.2 . . ?
C16 C17 C18 110.7(9) . . ?
C16 C17 C19 110.9(9) . . ?
C18 C17 H17 109.2 . . ?
C19 C17 H17 109.2 . . ?
C19 C17 C18 107.6(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 119.3 . . ?
C21 C20 C16 121.4(10) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(10) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 118.5 . . ?
C21 C22 C23 123.0(9) . . ?
C23 C22 H22 118.5 . . ?
C15 C23 C24 121.3(8) . . ?
C22 C23 C15 118.0(9) . . ?
C22 C23 C24 120.5(8) . . ?
C23 C24 H24 108.8 . . ?
C25 C24 C23 111.8(8) . . ?
C25 C24 H24 108.8 . . ?
C25 C24 C26 109.8(8) . . ?
C26 C24 C23 108.6(8) . . ?
C26 C24 H24 108.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C28 113.1(8) . . ?
O1 C27 C29 105.9(9) . . ?
O1 C27 C30 111.8(8) . . ?
C28 C27 C29 110.1(8) . . ?
C28 C27 C30 107.8(9) . . ?
C30 C27 C29 108.1(8) . . ?
F1 C28 F2 108.2(8) . . ?
F1 C28 F3 107.4(9) . . ?
F1 C28 C27 111.6(9) . . ?
F2 C28 F3 107.1(9) . . ?
F2 C28 C27 110.2(9) . . ?
F3 C28 C27 112.2(8) . . ?
F4 C29 F5 107.4(9) . . ?
F4 C29 C27 110.0(9) . . ?
F5 C29 C27 111.5(10) . . ?
F6 C29 F4 107.6(11) . . ?
F6 C29 F5 108.0(9) . . ?
F6 C29 C27 112.1(8) . . ?
F7 C30 F8 108.3(8) . . ?
F7 C30 F9 107.9(10) . . ?
F7 C30 C27 113.2(9) . . ?
F8 C30 C27 110.8(9) . . ?
F9 C30 F8 105.5(9) . . ?
F9 C30 C27 110.7(8) . . ?
O2 C31 C32 109.9(8) . . ?
O2 C31 C33 110.9(8) . . ?
O2 C31 C34 109.1(7) . . ?
C33 C31 C32 109.1(8) . . ?
C33 C31 C34 108.7(8) . . ?
C34 C31 C32 109.1(8) . . ?
F10 C32 F12 108.0(8) . . ?
F10 C32 C31 109.9(8) . . ?
F11 C32 F10 109.0(9) . . ?
F11 C32 F12 107.6(8) . . ?
F11 C32 C31 111.6(8) . . ?
F12 C32 C31 110.6(8) . . ?
F13 C33 F14 109.0(8) . . ?
F13 C33 F15 107.6(8) . . ?
F13 C33 C31 111.4(8) . . ?
F14 C33 F15 107.3(8) . . ?
F14 C33 C31 112.5(8) . . ?
F15 C33 C31 108.8(7) . . ?
F16 C34 C31 110.7(9) . . ?
F17 C34 F16 107.1(8) . . ?
F17 C34 F18 109.1(9) . . ?
F17 C34 C31 113.5(8) . . ?
F18 C34 F16 106.0(8) . . ?
F18 C34 C31 110.2(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B F18 0.91 2.40 3.127(10) 136.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C27 C28 23(2) . . . . ?
W1 O1 C27 C29 143.8(13) . . . . ?
W1 O1 C27 C30 -98.7(15) . . . . ?
W1 O2 C31 C32 109(2) . . . . ?
W1 O2 C31 C33 -12(3) . . . . ?
W1 O2 C31 C34 -132(2) . . . . ?
W1 N1 C3 C4 -86.5(9) . . . . ?
W1 N1 C3 C11 96.8(9) . . . . ?
O1 C27 C28 F1 40.0(13) . . . . ?
O1 C27 C28 F2 -80.2(11) . . . . ?
O1 C27 C28 F3 160.6(9) . . . . ?
O1 C27 C29 F4 -78.9(10) . . . . ?
O1 C27 C29 F5 162.0(8) . . . . ?
O1 C27 C29 F6 40.8(12) . . . . ?
O1 C27 C30 F7 167.3(9) . . . . ?
O1 C27 C30 F8 -70.7(11) . . . . ?
O1 C27 C30 F9 46.0(11) . . . . ?
O2 C31 C32 F10 41.2(11) . . . . ?
O2 C31 C32 F11 -79.9(10) . . . . ?
O2 C31 C32 F12 160.3(8) . . . . ?
O2 C31 C33 F13 46.3(10) . . . . ?
O2 C31 C33 F14 169.1(7) . . . . ?
O2 C31 C33 F15 -72.1(9) . . . . ?
O2 C31 C34 F16 -76.2(10) . . . . ?
O2 C31 C34 F17 163.4(9) . . . . ?
O2 C31 C34 F18 40.7(11) . . . . ?
N1 C3 C4 C5 3.3(14) . . . . ?
N1 C3 C4 C8 -174.7(8) . . . . ?
N1 C3 C11 C10 175.2(8) . . . . ?
N1 C3 C11 C12 0.2(12) . . . . ?
N2 C15 C16 C17 -1.0(14) . . . . ?
N2 C15 C16 C20 177.6(8) . . . . ?
N2 C15 C23 C22 -177.1(8) . . . . ?
N2 C15 C23 C24 -0.9(13) . . . . ?
C3 C4 C5 C6 120.1(11) . . . . ?
C3 C4 C5 C7 -117.1(10) . . . . ?
C3 C4 C8 C9 -0.6(14) . . . . ?
C3 C11 C12 C13 -149.2(9) . . . . ?
C3 C11 C12 C14 85.7(11) . . . . ?
C4 C3 C11 C10 -1.3(14) . . . . ?
C4 C3 C11 C12 -176.3(8) . . . . ?
C4 C8 C9 C10 -0.9(15) . . . . ?
C5 C4 C8 C9 -178.7(9) . . . . ?
C8 C4 C5 C6 -62.0(12) . . . . ?
C8 C4 C5 C7 60.8(13) . . . . ?
C8 C9 C10 C11 1.4(15) . . . . ?
C9 C10 C11 C3 -0.3(14) . . . . ?
C9 C10 C11 C12 174.8(9) . . . . ?
C10 C11 C12 C13 35.9(12) . . . . ?
C10 C11 C12 C14 -89.2(11) . . . . ?
C11 C3 C4 C5 179.7(9) . . . . ?
C11 C3 C4 C8 1.8(14) . . . . ?
C15 C16 C17 C18 108.3(12) . . . . ?
C15 C16 C17 C19 -132.3(10) . . . . ?
C15 C16 C20 C21 0.0(15) . . . . ?
C15 C23 C24 C25 147.0(8) . . . . ?
C15 C23 C24 C26 -91.6(10) . . . . ?
C16 C15 C23 C22 1.5(13) . . . . ?
C16 C15 C23 C24 177.6(8) . . . . ?
C16 C20 C21 C22 0.4(16) . . . . ?
C17 C16 C20 C21 178.6(10) . . . . ?
C20 C16 C17 C18 -70.3(13) . . . . ?
C20 C16 C17 C19 49.1(13) . . . . ?
C20 C21 C22 C23 0.2(17) . . . . ?
C21 C22 C23 C15 -1.1(15) . . . . ?
C21 C22 C23 C24 -177.3(9) . . . . ?
C22 C23 C24 C25 -37.0(12) . . . . ?
C22 C23 C24 C26 84.4(11) . . . . ?
C23 C15 C16 C17 -179.5(9) . . . . ?
C23 C15 C16 C20 -0.9(13) . . . . ?
C28 C27 C29 F4 43.7(12) . . . . ?
C28 C27 C29 F5 -75.4(11) . . . . ?
C28 C27 C29 F6 163.4(9) . . . . ?
C28 C27 C30 F7 42.5(11) . . . . ?
C28 C27 C30 F8 164.5(8) . . . . ?
C28 C27 C30 F9 -78.8(10) . . . . ?
C29 C27 C28 F1 -78.3(11) . . . . ?
C29 C27 C28 F2 161.5(8) . . . . ?
C29 C27 C28 F3 42.3(13) . . . . ?
C29 C27 C30 F7 -76.4(11) . . . . ?
C29 C27 C30 F8 45.5(11) . . . . ?
C29 C27 C30 F9 162.2(8) . . . . ?
C30 C27 C28 F1 164.0(8) . . . . ?
C30 C27 C28 F2 43.8(10) . . . . ?
C30 C27 C28 F3 -75.4(11) . . . . ?
C30 C27 C29 F4 161.2(9) . . . . ?
C30 C27 C29 F5 42.1(11) . . . . ?
C30 C27 C29 F6 -79.1(11) . . . . ?
C32 C31 C33 F13 -74.9(9) . . . . ?
C32 C31 C33 F14 47.9(10) . . . . ?
C32 C31 C33 F15 166.7(7) . . . . ?
C32 C31 C34 F16 43.8(11) . . . . ?
C32 C31 C34 F17 -76.6(11) . . . . ?
C32 C31 C34 F18 160.7(8) . . . . ?
C33 C31 C32 F10 163.1(8) . . . . ?
C33 C31 C32 F11 42.0(11) . . . . ?
C33 C31 C32 F12 -77.8(10) . . . . ?
C33 C31 C34 F16 162.7(8) . . . . ?
C33 C31 C34 F17 42.3(11) . . . . ?
C33 C31 C34 F18 -80.4(10) . . . . ?
C34 C31 C32 F10 -78.3(10) . . . . ?
C34 C31 C32 F11 160.6(8) . . . . ?
C34 C31 C32 F12 40.8(11) . . . . ?
C34 C31 C33 F13 166.3(8) . . . . ?
C34 C31 C33 F14 -71.0(10) . . . . ?
C34 C31 C33 F15 47.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_rrs256mm_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2419291'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
milanm@ucr.edu
veronicc@ucr.edu
rrs@mit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 F18 N O2 W'
_chemical_formula_sum            'C23 H23 F18 N O2 W'
_chemical_formula_weight         871.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   20.517(2)
_cell_length_b                   11.7363(13)
_cell_length_c                   11.8494(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.648(5)
_cell_angle_gamma                90
_cell_volume                     2834.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.13
_cell_measurement_theta_min      5.41
_shelx_estimated_absorpt_T_max   0.574
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    8.910
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.7999.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 
'slow cooling of diethyl ether solution to -30 C'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25024
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.040
_diffrn_reflns_theta_min         5.403
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                5105
_reflns_number_total             5212
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.066
_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)+(0.0136P)²+13.7090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2)
 0.49(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F9-C19 \\sim F8A-C19A
 with sigma of 0.02
 F2-C16 \\sim F2A-C16
 with sigma of 0.04
 F5-C18 \\sim F4A-C18A
 with sigma of 0.02
 F7-C19 \\sim F7A-C19A
 with sigma of 0.02
 F7-C16 \\sim F7A-C16
 with sigma of 0.04
 F6-C16 \\sim F6A-C16
 with sigma of 0.04
 F7-F8 \\sim F7A-F9A
 with sigma of 0.04
 F9-F7 \\sim F8A-F7A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F2-C17 \\sim F2A-C17A
 with sigma of 0.02
 F9-C16 \\sim F8A-C16
 with sigma of 0.04
 F3-C17 \\sim F3A-C17A
 with sigma of 0.02
 F9-F8 \\sim F8A-F9A
 with sigma of 0.04
 F7-F8 \\sim F7-F9 \\sim F8-F9
 with sigma of 0.02
 F6-C18 \\sim F6A-C18A
 with sigma of 0.02
 C16-C18 \\sim C16-C18A
 with sigma of 0.02
 C16-F4 \\sim C16-F5A
 with sigma of 0.04
 C16-C19 \\sim C16-C19A
 with sigma of 0.02
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 F8-C19 \\sim F9A-C19A
 with sigma of 0.02
 F4-C18 \\sim F5A-C18A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F3-C16 \\sim F3A-C16
 with sigma of 0.04
 F1-C17 \\sim F1A-C17A
 with sigma of 0.02
 F6-F4 \\sim F6A-F5A
 with sigma of 0.04
 C16-F8 \\sim C16-F9A
 with sigma of 0.04
 C16-F1 \\sim C16-F1A
 with sigma of 0.04
 F5-F6 \\sim F4A-F6A
 with sigma of 0.04
 F5-C16 \\sim F4A-C16
 with sigma of 0.04
 F5-F4 \\sim F4A-F5A
 with sigma of 0.04
 F1-F2 \\sim F2-F3 \\sim F1-F3
 with sigma of 0.04
 F7A-F8A \\sim F7A-F9A \\sim F8A-F9A
 with sigma of 0.02
 F14-C22 \\sim F14A-C22
 with sigma of 0.02
 F15-C22 \\sim F15A-C22
 with sigma of 0.02
 C22-F13 \\sim C22-F13A
 with sigma of 0.02
 F18-C23 \\sim F18A-C23
 with sigma of 0.02
 F17-C23 \\sim F17A-C23
 with sigma of 0.02
 F16-C23 \\sim F16A-C23
 with sigma of 0.02
 F11-C21 \\sim F11A-C21
 with sigma of 0.02
 C21-F12 \\sim C21-F12A
 with sigma of 0.02
 F10-C21 \\sim F10A-C21
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(F9) = Uanis(F5) = Uanis(F2) = Uanis(F3) = Uanis(F7) = Uanis(F6) =
Uanis(C16) = Uanis(F8) = Uanis(F4) = Uanis(C18) = Uanis(F1) = Uanis(C19) =
Uanis(C17) = Uanis(C18A) = Uanis(F6A) = Uanis(F4A) = Uanis(F5A) = Uanis(F8A) =
Uanis(C19A) = Uanis(F7A) = Uanis(F9A) = Uanis(F2A) = Uanis(C17A) = Uanis(F3A) =
Uanis(F1A)
Uanis(F14) = Uanis(F15) = Uanis(C22) = Uanis(F13) = Uanis(F13A) = Uanis(F14A) =
Uanis(F15A)
Uanis(F16) = Uanis(F16A) = Uanis(F17A) = Uanis(F18) = Uanis(F17) = Uanis(C23) =
Uanis(F18A)
Uanis(F11) = Uanis(F10) = Uanis(C21) = Uanis(F12) = Uanis(F12A) = Uanis(F11A) =
Uanis(F10A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C18A)=Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F8A)=Sof(C19A)=Sof(F7A)=Sof(F9A)=
 Sof(F2A)=Sof(C17A)=Sof(F3A)=Sof(F1A)=1-FVAR(1)
 Sof(F9)=Sof(F5)=Sof(F2)=Sof(F3)=Sof(F7)=Sof(F6)=Sof(F8)=Sof(F4)=Sof(C18)=
 Sof(F1)=Sof(C19)=Sof(C17)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(2)
 Sof(F14)=Sof(F15)=Sof(F13)=FVAR(2)
 Sof(F16A)=Sof(F18A)=Sof(F17A)=1-FVAR(3)
 Sof(F18)=Sof(F17)=Sof(F16)=FVAR(3)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(4)
 Sof(F11)=Sof(F10)=Sof(F12)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C13(H13), C6(H6)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
7.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33383(2) 0.49644(15) 0.38778(2) 0.01385(7) Uani 1 1 d . . . . .
F18 F 0.2276(6) 0.2879(9) 0.6222(11) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
F17 F 0.3003(8) 0.3809(14) 0.7036(14) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
O2 O 0.27058(13) 0.4969(16) 0.5046(2) 0.0191(6) Uani 1 1 d . . . . .
O1 O 0.25324(13) 0.4940(13) 0.2800(2) 0.0190(7) Uani 1 1 d . . . . .
F9 F 0.1506(5) 0.6373(8) 0.1879(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F5 F 0.2962(7) 0.6626(12) 0.1503(13) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F2 F 0.2296(7) 0.3961(12) -0.0078(11) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C3 C 0.3878(7) 0.6103(12) 0.4955(12) 0.026(3) Uani 1 1 d . . . . .
H3A H 0.421464 0.654241 0.460672 0.032 Uiso 1 1 calc R U . . .
H3B H 0.361713 0.658738 0.541905 0.032 Uiso 1 1 calc R U . . .
F3 F 0.2954(7) 0.3309(12) 0.1376(11) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F11 F 0.1337(7) 0.5744(11) 0.4695(11) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
F7 F 0.1253(5) 0.4607(9) 0.2273(8) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F6 F 0.2176(5) 0.6273(10) 0.0136(9) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C5 C 0.4758(7) 0.3912(13) 0.2041(13) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.39443(16) 0.4940(19) 0.2951(3) 0.0178(8) Uani 1 1 d . . . . .
C14 C 0.4945(8) 0.7864(15) 0.3126(17) 0.038(4) Uani 1 1 d . . . . .
H14A H 0.535879 0.799383 0.280823 0.057 Uiso 1 1 calc R U . . .
H14B H 0.503000 0.742929 0.383392 0.057 Uiso 1 1 calc R U . . .
H14C H 0.474676 0.859904 0.328279 0.057 Uiso 1 1 calc R U . . .
F14 F 0.1870(6) 0.6189(9) 0.7215(10) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C16 C 0.2296(2) 0.4953(16) 0.1670(4) 0.0234(3) Uani 1 1 d D . . . .
F8 F 0.1280(5) 0.5147(11) 0.0483(8) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C9 C 0.5355(7) 0.3980(12) 0.1521(12) 0.023(3) Uani 1 1 d . . . . .
H9 H 0.556192 0.328617 0.135439 0.027 Uiso 1 1 calc R U . . .
F4 F 0.3220(4) 0.5201(7) 0.0711(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F10 F 0.1592(7) 0.3906(11) 0.4399(12) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
C4 C 0.4494(2) 0.5006(17) 0.2347(3) 0.0172(10) Uani 1 1 d . . . . .
C13 C 0.4491(7) 0.7217(12) 0.2302(13) 0.026(3) Uani 1 1 d . . . . .
H13 H 0.408585 0.707561 0.267704 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4114(2) 0.496(2) 0.5505(4) 0.0262(10) Uani 1 1 d . . . . .
H2A H 0.400618 0.496270 0.629762 0.031 Uiso 1 1 calc R U . . .
H2B H 0.459857 0.493962 0.554019 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4277(9) 0.7830(14) 0.1226(14) 0.039(4) Uani 1 1 d . . . . .
H15A H 0.402081 0.850309 0.138933 0.059 Uiso 1 1 calc R U . . .
H15B H 0.400517 0.732374 0.070880 0.059 Uiso 1 1 calc R U . . .
H15C H 0.466297 0.806788 0.087116 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5335(7) 0.6031(12) 0.1535(13) 0.024(3) Uani 1 1 d . . . . .
H11 H 0.552565 0.672694 0.132882 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2267(2) 0.5015(17) 0.5813(4) 0.0223(11) Uani 1 1 d . . . . .
C10 C 0.5626(2) 0.4911(18) 0.1265(4) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.601534 0.489079 0.090182 0.030 Uiso 1 1 calc R U . . .
F15 F 0.2936(7) 0.6031(14) 0.7225(12) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C6 C 0.4464(7) 0.2791(12) 0.2311(11) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.405467 0.292567 0.267630 0.023 Uiso 1 1 calc R U . . .
F16 F 0.2114(6) 0.3945(9) 0.7624(10) 0.0294(12) Uani 0.505(12) 1 d D . P A 1
C8 C 0.4292(8) 0.2066(15) 0.1189(12) 0.033(4) Uani 1 1 d . . . . .
H8A H 0.399294 0.250054 0.064568 0.050 Uiso 1 1 calc R U . . .
H8B H 0.408127 0.135098 0.137370 0.050 Uiso 1 1 calc R U . . .
H8C H 0.469598 0.189684 0.085349 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2401(6) 0.6038(10) 0.6686(8) 0.0323(12) Uani 1 1 d D . . . .
C12 C 0.4786(7) 0.6026(12) 0.2086(12) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.2694(9) 0.5732(14) 0.0962(17) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C7 C 0.4955(7) 0.2016(13) 0.3124(13) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.534636 0.185075 0.275067 0.036 Uiso 1 1 calc R U . . .
H7B H 0.473693 0.130014 0.328277 0.036 Uiso 1 1 calc R U . . .
H7C H 0.508369 0.242065 0.383878 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1561(3) 0.4810(7) 0.5179(5) 0.0333(6) Uani 1 1 d D . . . .
F12 F 0.1147(4) 0.4374(9) 0.5899(8) 0.0333(6) Uani 0.504(15) 1 d D . P C 1
F1 F 0.1956(4) 0.3005(7) 0.1361(7) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C19 C 0.1556(6) 0.5239(11) 0.1521(12) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
F13 F 0.2380(8) 0.6977(10) 0.5870(11) 0.0323(12) Uani 0.534(14) 1 d D . P D 1
C23 C 0.2334(5) 0.3899(9) 0.6493(7) 0.0294(12) Uani 1 1 d D . . . .
C1 C 0.3826(7) 0.3760(11) 0.4902(10) 0.021(2) Uani 1 1 d . . . . .
H1A H 0.354985 0.329597 0.535731 0.025 Uiso 1 1 calc R U . . .
H1B H 0.414841 0.329501 0.454368 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2402(8) 0.3779(13) 0.1063(12) 0.0234(3) Uani 0.443(7) 1 d D . P B 1
C18A C 0.2288(6) 0.6199(11) 0.1266(10) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F6A F 0.2377(5) 0.6076(10) -0.0044(10) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F4A F 0.1804(4) 0.6813(6) 0.1646(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F5A F 0.2782(5) 0.6800(9) 0.1568(9) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F8A F 0.1214(4) 0.4811(9) 0.0598(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
C19A C 0.1571(6) 0.4498(11) 0.1600(11) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F7A F 0.1246(3) 0.5060(11) 0.2393(5) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F9A F 0.1536(4) 0.3403(6) 0.1642(6) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F2A F 0.2314(6) 0.3670(9) 0.0059(9) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
C17A C 0.2671(8) 0.4077(12) 0.0961(14) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F3A F 0.3247(4) 0.4473(7) 0.0728(7) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F1A F 0.2828(6) 0.3183(9) 0.1707(8) 0.0234(3) Uani 0.557(7) 1 d D . P B 2
F13A F 0.2149(6) 0.6982(10) 0.6160(11) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F14A F 0.2068(7) 0.5739(10) 0.7583(10) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F15A F 0.3068(7) 0.6046(17) 0.7022(15) 0.0323(12) Uani 0.466(14) 1 d D . P D 2
F16A F 0.1760(5) 0.3630(8) 0.6924(8) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F18A F 0.2346(7) 0.3001(10) 0.5700(9) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F17A F 0.2828(6) 0.3820(12) 0.7271(11) 0.0294(12) Uani 0.495(12) 1 d D . P A 2
F12A F 0.1087(4) 0.5216(9) 0.5876(7) 0.0333(6) Uani 0.496(15) 1 d D . P C 2
F11A F 0.1512(7) 0.5899(13) 0.4454(16) 0.0333(6) Uani 0.496(15) 1 d D . P C 2
F10A F 0.1395(7) 0.4076(14) 0.4549(14) 0.0333(6) Uani 0.496(15) 1 d D . P C 2


_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 O2 2.004(3) . ?
W1 O1 1.969(3) . ?
W1 C3 2.076(13) . ?
W1 N1 1.751(3) . ?
W1 C1 2.047(14) . ?
F18 C23 1.242(17) . ?
F17 C23 1.449(17) . ?
O2 C20 1.351(5) . ?
O1 C16 1.370(5) . ?
F9 C19 1.404(16) . ?
F5 C18 1.32(2) . ?
F2 C17 1.362(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.54(3) . ?
F3 C17 1.28(2) . ?
F11 C21 1.296(14) . ?
F7 C19 1.364(14) . ?
F6 C18 1.500(19) . ?
C5 C9 1.44(2) . ?
C5 C4 1.46(2) . ?
C5 C6 1.50(2) . ?
N1 C4 1.407(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.48(2) . ?
F14 C22 1.331(14) . ?
C16 C18 1.54(2) . ?
C16 C19 1.546(13) . ?
C16 C17 1.58(2) . ?
C16 C18A 1.54(2) . ?
C16 C19A 1.575(12) . ?
C16 C17A 1.58(2) . ?
F8 C19 1.298(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.28(2) . ?
F4 C18 1.311(19) . ?
F10 C21 1.414(15) . ?
C4 C12 1.39(2) . ?
C13 H13 1.0000 . ?
C13 C15 1.49(2) . ?
C13 C12 1.557(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.66(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.49(2) . ?
C11 C12 1.36(2) . ?
C20 C22 1.588(19) . ?
C20 C21 1.573(8) . ?
C20 C23 1.536(19) . ?
C10 H10 0.9500 . ?
F15 C22 1.205(18) . ?
C6 H6 1.0000 . ?
C6 C8 1.584(17) . ?
C6 C7 1.60(2) . ?
F16 C23 1.464(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 F13 1.464(16) . ?
C22 F13A 1.345(17) . ?
C22 F14A 1.375(16) . ?
C22 F15A 1.380(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C21 F12 1.370(10) . ?
C21 F12A 1.427(9) . ?
C21 F11A 1.536(17) . ?
C21 F10A 1.164(17) . ?
F1 C17 1.365(17) . ?
C23 F16A 1.373(13) . ?
C23 F18A 1.413(15) . ?
C23 F17A 1.291(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18A F6A 1.590(15) . ?
C18A F4A 1.347(13) . ?
C18A F5A 1.252(16) . ?
F8A C19A 1.371(15) . ?
C19A F7A 1.380(13) . ?
C19A F9A 1.288(14) . ?
F2A C17A 1.313(18) . ?
C17A F3A 1.329(18) . ?
C17A F1A 1.386(18) . ?

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
O2 W1 C3 85.1(5) . . ?
O2 W1 C1 84.5(5) . . ?
O1 W1 O2 83.43(12) . . ?
O1 W1 C3 139.1(6) . . ?
O1 W1 C1 133.7(6) . . ?
N1 W1 O2 175.1(2) . . ?
N1 W1 O1 101.37(14) . . ?
N1 W1 C3 91.7(6) . . ?
N1 W1 C1 91.5(6) . . ?
C1 W1 C3 83.7(2) . . ?
C20 O2 W1 177.5(13) . . ?
C16 O1 W1 144.0(3) . . ?
W1 C3 H3A 115.3 . . ?
W1 C3 H3B 115.3 . . ?
H3A C3 H3B 112.3 . . ?
C2 C3 W1 79.6(7) . . ?
C2 C3 H3A 115.3 . . ?
C2 C3 H3B 115.3 . . ?
C9 C5 C4 114.7(12) . . ?
C9 C5 C6 121.7(12) . . ?
C4 C5 C6 123.5(12) . . ?
C4 N1 W1 171.0(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
O1 C16 C18 113.0(11) . . ?
O1 C16 C19 110.2(7) . . ?
O1 C16 C17 112.5(13) . . ?
O1 C16 C18A 107.8(13) . . ?
O1 C16 C19A 105.8(7) . . ?
O1 C16 C17A 111.9(11) . . ?
C18 C16 C19 112.6(12) . . ?
C18 C16 C17 99.2(9) . . ?
C19 C16 C17 108.8(10) . . ?
C18A C16 C19A 109.3(9) . . ?
C18A C16 C17A 116.1(8) . . ?
C19A C16 C17A 105.4(11) . . ?
C5 C9 H9 117.7 . . ?
C10 C9 C5 124.5(12) . . ?
C10 C9 H9 117.7 . . ?
N1 C4 C5 114.9(16) . . ?
C12 C4 C5 121.5(4) . . ?
C12 C4 N1 123.5(16) . . ?
C14 C13 H13 106.5 . . ?
C14 C13 C15 114.7(14) . . ?
C14 C13 C12 110.0(13) . . ?
C15 C13 H13 106.5 . . ?
C15 C13 C12 112.1(12) . . ?
C12 C13 H13 106.5 . . ?
W1 C2 H2A 124.9 . . ?
W1 C2 H2B 128.0 . . ?
C3 C2 W1 60.2(5) . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
C3 C2 C1 118.5(4) . . ?
H2A C2 H2B 107.1 . . ?
C1 C2 W1 58.3(5) . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.1(12) . . ?
O2 C20 C22 112.9(12) . . ?
O2 C20 C21 108.8(5) . . ?
O2 C20 C23 107.1(13) . . ?
C21 C20 C22 120.5(10) . . ?
C23 C20 C22 107.7(4) . . ?
C23 C20 C21 98.2(10) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C5 C6 H6 109.4 . . ?
C5 C6 C8 110.4(12) . . ?
C5 C6 C7 112.8(11) . . ?
C8 C6 H6 109.4 . . ?
C8 C6 C7 105.3(11) . . ?
C7 C6 H6 109.4 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F14 C22 C20 108.6(9) . . ?
F14 C22 F13 104.3(10) . . ?
F15 C22 F14 119.8(10) . . ?
F15 C22 C20 114.8(11) . . ?
F15 C22 F13 108.2(12) . . ?
F13 C22 C20 98.6(8) . . ?
F13A C22 C20 107.0(10) . . ?
F13A C22 F14A 111.6(11) . . ?
F13A C22 F15A 116.4(14) . . ?
F14A C22 C20 104.3(10) . . ?
F14A C22 F15A 110.1(13) . . ?
F15A C22 C20 106.5(10) . . ?
C4 C12 C13 123.4(11) . . ?
C11 C12 C4 120.7(11) . . ?
C11 C12 C13 115.7(12) . . ?
F5 C18 F6 101.8(13) . . ?
F5 C18 C16 115.2(16) . . ?
F6 C18 C16 103.2(12) . . ?
F4 C18 F5 100.4(15) . . ?
F4 C18 F6 126.4(16) . . ?
F4 C18 C16 110.2(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F11 C21 F10 112.7(10) . . ?
F11 C21 C20 110.0(11) . . ?
F11 C21 F12 112.3(7) . . ?
F10 C21 C20 108.5(9) . . ?
F12 C21 F10 101.8(8) . . ?
F12 C21 C20 111.3(6) . . ?
F12A C21 C20 108.9(7) . . ?
F12A C21 F11A 92.4(9) . . ?
F11A C21 C20 97.8(10) . . ?
F10A C21 C20 127.1(11) . . ?
F10A C21 F12A 116.8(10) . . ?
F10A C21 F11A 105.1(9) . . ?
F9 C19 C16 106.0(12) . . ?
F7 C19 F9 105.3(11) . . ?
F7 C19 C16 108.9(10) . . ?
F8 C19 F9 109.0(11) . . ?
F8 C19 F7 113.1(11) . . ?
F8 C19 C16 113.9(11) . . ?
F18 C23 F17 96.0(11) . . ?
F18 C23 C20 133.3(10) . . ?
F18 C23 F16 104.0(10) . . ?
F17 C23 C20 108.5(9) . . ?
F17 C23 F16 88.5(9) . . ?
F16 C23 C20 115.5(9) . . ?
F16A C23 C20 111.2(8) . . ?
F16A C23 F18A 99.0(9) . . ?
F18A C23 C20 107.1(8) . . ?
F17A C23 C20 116.8(10) . . ?
F17A C23 F16A 110.7(8) . . ?
F17A C23 F18A 110.5(11) . . ?
W1 C1 H1A 115.5 . . ?
W1 C1 H1B 115.5 . . ?
C2 C1 W1 78.1(7) . . ?
C2 C1 H1A 115.5 . . ?
C2 C1 H1B 115.5 . . ?
H1A C1 H1B 112.5 . . ?
F2 C17 C16 107.5(11) . . ?
F2 C17 F1 109.0(14) . . ?
F3 C17 F2 113.1(13) . . ?
F3 C17 C16 114.1(13) . . ?
F3 C17 F1 103.7(12) . . ?
F1 C17 C16 109.3(10) . . ?
C16 C18A F6A 102.7(9) . . ?
F4A C18A C16 112.7(8) . . ?
F4A C18A F6A 123.1(11) . . ?
F5A C18A C16 117.9(10) . . ?
F5A C18A F6A 98.7(10) . . ?
F5A C18A F4A 101.9(11) . . ?
F8A C19A C16 111.2(10) . . ?
F8A C19A F7A 102.1(9) . . ?
F7A C19A C16 109.2(9) . . ?
F9A C19A C16 113.1(12) . . ?
F9A C19A F8A 106.0(10) . . ?
F9A C19A F7A 114.6(11) . . ?
F2A C17A C16 114.2(12) . . ?
F2A C17A F3A 112.5(13) . . ?
F2A C17A F1A 108.1(12) . . ?
F3A C17A C16 112.4(11) . . ?
F3A C17A F1A 104.5(12) . . ?
F1A C17A C16 104.2(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C16 C18 -38(3) . . . . ?
W1 O1 C16 C19 -164.5(15) . . . . ?
W1 O1 C16 C17 74(2) . . . . ?
W1 O1 C16 C18A -82(2) . . . . ?
W1 O1 C16 C19A 161.5(15) . . . . ?
W1 O1 C16 C17A 47(3) . . . . ?
W1 C3 C2 C1 1.7(4) . . . . ?
O2 C20 C22 F14 165.0(10) . . . . ?
O2 C20 C22 F15 -58.0(15) . . . . ?
O2 C20 C22 F13 56.6(12) . . . . ?
O2 C20 C22 F13A 80.7(13) . . . . ?
O2 C20 C22 F14A -160.9(11) . . . . ?
O2 C20 C22 F15A -44.4(15) . . . . ?
O2 C20 C21 F11 -80.6(16) . . . . ?
O2 C20 C21 F10 43.1(17) . . . . ?
O2 C20 C21 F12 154.4(13) . . . . ?
O2 C20 C21 F12A -161.3(13) . . . . ?
O2 C20 C21 F11A -65.9(16) . . . . ?
O2 C20 C21 F10A 50(2) . . . . ?
O2 C20 C23 F18 -58.7(16) . . . . ?
O2 C20 C23 F17 59.0(12) . . . . ?
O2 C20 C23 F16 156.4(10) . . . . ?
O2 C20 C23 F16A -154.0(8) . . . . ?
O2 C20 C23 F18A -46.8(11) . . . . ?
O2 C20 C23 F17A 77.6(13) . . . . ?
O1 C16 C18 F5 -31.0(19) . . . . ?
O1 C16 C18 F6 -141.1(13) . . . . ?
O1 C16 C18 F4 81.6(17) . . . . ?
O1 C16 C19 F9 67.2(16) . . . . ?
O1 C16 C19 F7 -45.7(18) . . . . ?
O1 C16 C19 F8 -172.9(14) . . . . ?
O1 C16 C17 F2 -166.1(11) . . . . ?
O1 C16 C17 F3 -39.9(15) . . . . ?
O1 C16 C17 F1 75.7(12) . . . . ?
O1 C16 C18A F6A 151.8(7) . . . . ?
O1 C16 C18A F4A -73.6(10) . . . . ?
O1 C16 C18A F5A 44.7(12) . . . . ?
O1 C16 C19A F8A 160.1(12) . . . . ?
O1 C16 C19A F7A 48.2(16) . . . . ?
O1 C16 C19A F9A -80.8(14) . . . . ?
O1 C16 C17A F2A 150.8(13) . . . . ?
O1 C16 C17A F3A -79.5(15) . . . . ?
O1 C16 C17A F1A 33.1(15) . . . . ?
C3 C2 C1 W1 -1.8(4) . . . . ?
C5 C9 C10 C11 1.7(13) . . . . ?
C5 C4 C12 C13 174.7(15) . . . . ?
C5 C4 C12 C11 -0.3(12) . . . . ?
N1 C4 C12 C13 -7.6(16) . . . . ?
N1 C4 C12 C11 177.4(10) . . . . ?
C14 C13 C12 C4 117.5(14) . . . . ?
C14 C13 C12 C11 -67.4(17) . . . . ?
C9 C5 C4 N1 -174.4(9) . . . . ?
C9 C5 C4 C12 3.5(11) . . . . ?
C9 C5 C6 C8 -60.2(18) . . . . ?
C9 C5 C6 C7 57.4(17) . . . . ?
C4 C5 C9 C10 -4(2) . . . . ?
C4 C5 C6 C8 124.1(14) . . . . ?
C4 C5 C6 C7 -118.4(13) . . . . ?
C15 C13 C12 C4 -113.6(15) . . . . ?
C15 C13 C12 C11 61.6(18) . . . . ?
C10 C11 C12 C4 -2.5(19) . . . . ?
C10 C11 C12 C13 -177.8(11) . . . . ?
C6 C5 C9 C10 179.6(11) . . . . ?
C6 C5 C4 N1 1.7(15) . . . . ?
C6 C5 C4 C12 179.6(15) . . . . ?
C22 C20 C21 F11 52.0(11) . . . . ?
C22 C20 C21 F10 175.7(10) . . . . ?
C22 C20 C21 F12 -73.0(13) . . . . ?
C22 C20 C21 F12A -28.7(13) . . . . ?
C22 C20 C21 F11A 66.7(11) . . . . ?
C22 C20 C21 F10A -177.6(12) . . . . ?
C22 C20 C23 F18 179.6(16) . . . . ?
C22 C20 C23 F17 -62.7(9) . . . . ?
C22 C20 C23 F16 34.7(8) . . . . ?
C22 C20 C23 F16A 84.3(8) . . . . ?
C22 C20 C23 F18A -168.5(10) . . . . ?
C22 C20 C23 F17A -44.1(10) . . . . ?
C12 C11 C10 C9 1.8(12) . . . . ?
C18 C16 C19 F9 -60.0(14) . . . . ?
C18 C16 C19 F7 -172.9(11) . . . . ?
C18 C16 C19 F8 59.9(17) . . . . ?
C18 C16 C17 F2 -46.4(14) . . . . ?
C18 C16 C17 F3 79.8(14) . . . . ?
C18 C16 C17 F1 -164.6(12) . . . . ?
C21 C20 C22 F14 34.1(13) . . . . ?
C21 C20 C22 F15 171.2(11) . . . . ?
C21 C20 C22 F13 -74.2(12) . . . . ?
C21 C20 C22 F13A -50.1(13) . . . . ?
C21 C20 C22 F14A 68.3(13) . . . . ?
C21 C20 C22 F15A -175.2(12) . . . . ?
C21 C20 C23 F18 53.9(15) . . . . ?
C21 C20 C23 F17 171.6(10) . . . . ?
C21 C20 C23 F16 -91.0(10) . . . . ?
C21 C20 C23 F16A -41.4(10) . . . . ?
C21 C20 C23 F18A 65.8(10) . . . . ?
C21 C20 C23 F17A -169.8(10) . . . . ?
C19 C16 C18 F5 94.7(16) . . . . ?
C19 C16 C18 F6 -15.4(16) . . . . ?
C19 C16 C18 F4 -152.7(13) . . . . ?
C19 C16 C17 F2 71.4(14) . . . . ?
C19 C16 C17 F3 -162.3(12) . . . . ?
C19 C16 C17 F1 -46.7(13) . . . . ?
C23 C20 C22 F14 -77.0(9) . . . . ?
C23 C20 C22 F15 60.0(10) . . . . ?
C23 C20 C22 F13 174.6(10) . . . . ?
C23 C20 C22 F13A -161.3(11) . . . . ?
C23 C20 C22 F14A -42.9(9) . . . . ?
C23 C20 C22 F15A 73.6(11) . . . . ?
C23 C20 C21 F11 168.2(9) . . . . ?
C23 C20 C21 F10 -68.1(9) . . . . ?
C23 C20 C21 F12 43.1(11) . . . . ?
C23 C20 C21 F12A 87.5(10) . . . . ?
C23 C20 C21 F11A -177.1(9) . . . . ?
C23 C20 C21 F10A -61.4(12) . . . . ?
C17 C16 C18 F5 -150.4(15) . . . . ?
C17 C16 C18 F6 99.5(11) . . . . ?
C17 C16 C18 F4 -37.8(15) . . . . ?
C17 C16 C19 F9 -169.0(10) . . . . ?
C17 C16 C19 F7 78.1(11) . . . . ?
C17 C16 C19 F8 -49.1(15) . . . . ?
C18A C16 C19A F8A 44.3(12) . . . . ?
C18A C16 C19A F7A -67.6(11) . . . . ?
C18A C16 C19A F9A 163.4(10) . . . . ?
C18A C16 C17A F2A -84.9(13) . . . . ?
C18A C16 C17A F3A 44.9(14) . . . . ?
C18A C16 C17A F1A 157.5(11) . . . . ?
C19A C16 C18A F6A -93.7(9) . . . . ?
C19A C16 C18A F4A 40.9(12) . . . . ?
C19A C16 C18A F5A 159.2(10) . . . . ?
C19A C16 C17A F2A 36.2(16) . . . . ?
C19A C16 C17A F3A 166.0(11) . . . . ?
C19A C16 C17A F1A -81.4(12) . . . . ?
C17A C16 C18A F6A 25.3(11) . . . . ?
C17A C16 C18A F4A 159.9(10) . . . . ?
C17A C16 C18A F5A -81.7(12) . . . . ?
C17A C16 C19A F8A -81.2(13) . . . . ?
C17A C16 C19A F7A 166.9(10) . . . . ?
C17A C16 C19A F9A 37.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

####################################################################### 
# 
# 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_mo_rrs241mm_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2419293'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
milanm@ucr.edu
veronicc@ucr.edu
rrs@mit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H52 F9 N3 O W'
_chemical_formula_sum            'C40 H52 F9 N3 O W'
_chemical_formula_weight         945.69
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.223(9)
_cell_length_b                   12.684(10)
_cell_length_c                   16.267(13)
_cell_angle_alpha                77.46(2)
_cell_angle_beta                 76.31(4)
_cell_angle_gamma                70.79(2)
_cell_volume                     2100(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      25.640
_cell_measurement_theta_min      2.857
_shelx_estimated_absorpt_T_max   0.575
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    2.824
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0936 after correction.
The Ratio of minimum to maximum transmission is 0.6613.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 'slow cooling of pentane at -30C'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44071
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6826
_reflns_number_total             7966
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.239
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C22(H22), C27(H27), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C10(H10), C11(H11), C12(H12), C18(H18), C19(H19), C20(H20), C30(H30),
 C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C3(H3C,H3D,H3E), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30768(2) 0.72237(2) 0.75767(2) 0.03823(12) Uani 1 1 d . . . . .
F1 F 0.6287(8) 0.5248(6) 0.5689(6) 0.131(3) Uani 1 1 d . . . . .
F2 F 0.7119(6) 0.6383(8) 0.5971(5) 0.124(3) Uani 1 1 d . . . . .
F3 F 0.6954(7) 0.6499(10) 0.4689(4) 0.191(5) Uani 1 1 d . . . . .
F4 F 0.5287(12) 0.8615(7) 0.4490(4) 0.161(4) Uani 1 1 d . . . . .
F5 F 0.5930(10) 0.8567(7) 0.5652(6) 0.152(4) Uani 1 1 d . . . . .
F6 F 0.4006(11) 0.9098(5) 0.5599(6) 0.158(4) Uani 1 1 d . . . . .
F7 F 0.3039(6) 0.7709(7) 0.5186(4) 0.115(2) Uani 1 1 d . . . . .
F8 F 0.3882(7) 0.5956(5) 0.5551(4) 0.0954(18) Uani 1 1 d . . . . .
F9 F 0.4665(7) 0.6767(7) 0.4377(3) 0.114(2) Uani 1 1 d . . . . .
O1 O 0.4598(4) 0.6981(4) 0.6519(3) 0.0460(10) Uani 1 1 d . . . . .
N1 N 0.3985(5) 0.8230(4) 0.7731(3) 0.0426(11) Uani 1 1 d . . . . .
H1 H 0.462817 0.832087 0.734317 0.051 Uiso 1 1 calc R U . . .
N2 N 0.1698(5) 0.7738(5) 0.7119(3) 0.0432(11) Uani 1 1 d . . . . .
N3 N 0.3708(6) 0.5347(4) 0.7509(3) 0.0443(12) Uani 1 1 d . . . . .
H3A H 0.310624 0.522359 0.730297 0.053 Uiso 1 1 calc R U . . .
H3B H 0.441331 0.522169 0.711061 0.053 Uiso 1 1 calc R U . . .
C1 C 0.2590(8) 0.6615(6) 0.8935(4) 0.0551(17) Uani 1 1 d . . . . .
H1A H 0.201630 0.614658 0.908694 0.066 Uiso 1 1 calc R U . . .
H1B H 0.329085 0.634176 0.925229 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1988(6) 0.7827(5) 0.8813(4) 0.0441(14) Uani 1 1 d . . . . .
C3 C 0.0534(7) 0.8192(7) 0.8986(5) 0.064(2) Uani 1 1 d . . . . .
H3C H 0.022134 0.896196 0.872546 0.096 Uiso 1 1 calc R U . . .
H3D H 0.022564 0.812891 0.959231 0.096 Uiso 1 1 calc R U . . .
H3E H 0.023440 0.771609 0.874919 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2600(7) 0.8607(6) 0.9032(4) 0.0482(15) Uani 1 1 d . . . . .
C5 C 0.3651(7) 0.8810(5) 0.8434(4) 0.0451(14) Uani 1 1 d . . . . .
C6 C 0.4286(7) 0.9549(6) 0.8532(5) 0.0528(16) Uani 1 1 d . . . . .
C7 C 0.5447(8) 0.9740(7) 0.7887(5) 0.0620(19) Uani 1 1 d . . . . .
H7 H 0.532642 0.967850 0.732407 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6645(11) 0.8852(11) 0.8071(9) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.680915 0.890756 0.861073 0.166 Uiso 1 1 calc R U . . .
H8B H 0.734932 0.895437 0.762648 0.166 Uiso 1 1 calc R U . . .
H8C H 0.654863 0.812072 0.809493 0.166 Uiso 1 1 calc R U . . .
C9 C 0.5619(13) 1.0909(10) 0.7822(10) 0.112(4) Uani 1 1 d . . . . .
H9A H 0.484595 1.148407 0.770519 0.168 Uiso 1 1 calc R U . . .
H9B H 0.631796 1.099759 0.736833 0.168 Uiso 1 1 calc R U . . .
H9C H 0.579974 1.097753 0.835339 0.168 Uiso 1 1 calc R U . . .
C10 C 0.3790(9) 1.0080(7) 0.9271(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.417582 1.058049 0.936175 0.084 Uiso 1 1 calc R U . . .
C11 C 0.2762(9) 0.9882(8) 0.9855(6) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.247152 1.024176 1.033666 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2145(8) 0.9154(7) 0.9743(5) 0.0620(19) Uani 1 1 d . . . . .
H12 H 0.143585 0.903551 1.013866 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0687(6) 0.8457(6) 0.6697(4) 0.0495(15) Uani 1 1 d . . . . .
C14 C 0.0272(7) 0.9627(7) 0.6722(5) 0.0588(18) Uani 1 1 d . . . . .
C15 C 0.0880(8) 1.0227(7) 0.7138(6) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.146834 0.965051 0.748057 0.078 Uiso 1 1 calc R U . . .
C16 C -0.0095(12) 1.1013(9) 0.7734(8) 0.105(4) Uani 1 1 d . . . . .
H16A H 0.034245 1.121279 0.809018 0.157 Uiso 1 1 calc R U . . .
H16B H -0.069576 1.063667 0.808626 0.157 Uiso 1 1 calc R U . . .
H16C H -0.054471 1.168457 0.739933 0.157 Uiso 1 1 calc R U . . .
C17 C 0.1662(12) 1.0899(11) 0.6468(8) 0.102(4) Uani 1 1 d . . . . .
H17A H 0.109338 1.157455 0.621503 0.153 Uiso 1 1 calc R U . . .
H17B H 0.216563 1.044971 0.603172 0.153 Uiso 1 1 calc R U . . .
H17C H 0.221947 1.109678 0.673459 0.153 Uiso 1 1 calc R U . . .
C18 C -0.0718(8) 1.0272(8) 0.6272(6) 0.078(3) Uani 1 1 d . . . . .
H18 H -0.098577 1.105190 0.624876 0.094 Uiso 1 1 calc R U . . .
C19 C -0.1304(9) 0.9798(10) 0.5866(7) 0.088(3) Uani 1 1 d . . . . .
H19 H -0.195311 1.025102 0.556889 0.106 Uiso 1 1 calc R U . . .
C20 C -0.0928(8) 0.8651(10) 0.5901(6) 0.083(3) Uani 1 1 d . . . . .
H20 H -0.134853 0.832983 0.564104 0.100 Uiso 1 1 calc R U . . .
C21 C 0.0065(7) 0.7955(7) 0.6314(5) 0.0582(18) Uani 1 1 d . . . . .
C22 C 0.0419(8) 0.6690(8) 0.6377(7) 0.072(2) Uani 1 1 d . . . . .
H22 H 0.126431 0.636222 0.654526 0.086 Uiso 1 1 calc R U . . .
C23 C -0.0559(11) 0.6247(9) 0.7079(8) 0.093(3) Uani 1 1 d . . . . .
H23A H -0.141068 0.666016 0.697992 0.140 Uiso 1 1 calc R U . . .
H23B H -0.046711 0.634274 0.762784 0.140 Uiso 1 1 calc R U . . .
H23C H -0.040925 0.545955 0.706755 0.140 Uiso 1 1 calc R U . . .
C24 C 0.0487(10) 0.6302(12) 0.5528(8) 0.104(4) Uani 1 1 d . . . . .
H24A H 0.099959 0.552806 0.553738 0.156 Uiso 1 1 calc R U . . .
H24B H 0.086597 0.676486 0.506007 0.156 Uiso 1 1 calc R U . . .
H24C H -0.036288 0.637259 0.545781 0.156 Uiso 1 1 calc R U . . .
C25 C 0.3985(7) 0.4442(5) 0.8247(4) 0.0456(14) Uani 1 1 d . . . . .
C26 C 0.3058(8) 0.3898(6) 0.8650(5) 0.0589(18) Uani 1 1 d . . . . .
C27 C 0.1834(8) 0.4121(7) 0.8316(6) 0.071(2) Uani 1 1 d . . . . .
H27 H 0.159265 0.491811 0.805773 0.085 Uiso 1 1 calc R U . . .
C28 C 0.0704(13) 0.3946(15) 0.9001(10) 0.148(6) Uani 1 1 d . . . . .
H28A H -0.002500 0.408099 0.873948 0.223 Uiso 1 1 calc R U . . .
H28B H 0.050021 0.446224 0.940204 0.223 Uiso 1 1 calc R U . . .
H28C H 0.092326 0.318460 0.929612 0.223 Uiso 1 1 calc R U . . .
C29 C 0.2099(13) 0.3430(12) 0.7601(10) 0.124(5) Uani 1 1 d . . . . .
H29A H 0.228725 0.264180 0.783441 0.185 Uiso 1 1 calc R U . . .
H29B H 0.281904 0.355970 0.718260 0.185 Uiso 1 1 calc R U . . .
H29C H 0.135830 0.365106 0.733448 0.185 Uiso 1 1 calc R U . . .
C30 C 0.3324(11) 0.3087(7) 0.9371(6) 0.074(2) Uani 1 1 d . . . . .
H30 H 0.271293 0.272428 0.966272 0.089 Uiso 1 1 calc R U . . .
C31 C 0.4458(12) 0.2812(7) 0.9659(6) 0.087(3) Uani 1 1 d . . . . .
H31 H 0.461802 0.226316 1.013485 0.105 Uiso 1 1 calc R U . . .
C32 C 0.5366(10) 0.3362(7) 0.9232(6) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.614056 0.316909 0.942129 0.090 Uiso 1 1 calc R U . . .
C33 C 0.5140(8) 0.4191(6) 0.8532(5) 0.0550(17) Uani 1 1 d . . . . .
C34 C 0.6190(8) 0.4756(7) 0.8082(6) 0.069(2) Uani 1 1 d . . . . .
H34 H 0.582702 0.538492 0.765670 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7317(11) 0.3931(11) 0.7604(9) 0.116(4) Uani 1 1 d . . . . .
H35A H 0.785737 0.433630 0.720992 0.173 Uiso 1 1 calc R U . . .
H35B H 0.700345 0.354414 0.729517 0.173 Uiso 1 1 calc R U . . .
H35C H 0.780197 0.339051 0.800643 0.173 Uiso 1 1 calc R U . . .
C36 C 0.6630(13) 0.5233(14) 0.8684(9) 0.119(4) Uani 1 1 d . . . . .
H36A H 0.599311 0.533092 0.919416 0.178 Uiso 1 1 calc R U . . .
H36B H 0.675480 0.595015 0.841268 0.178 Uiso 1 1 calc R U . . .
H36C H 0.742375 0.472337 0.882902 0.178 Uiso 1 1 calc R U . . .
C37 C 0.5026(6) 0.7149(5) 0.5676(4) 0.0461(14) Uani 1 1 d . . . . .
C38 C 0.6380(9) 0.6289(11) 0.5500(6) 0.085(3) Uani 1 1 d . . . . .
C39 C 0.5078(14) 0.8381(10) 0.5322(7) 0.100(4) Uani 1 1 d . . . . .
C40 C 0.4147(9) 0.6908(8) 0.5168(5) 0.070(2) Uani 1 1 d . . . . .


_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 O1 2.112(5) . ?
W1 N1 1.961(5) . ?
W1 N2 1.745(6) . ?
W1 N3 2.269(6) . ?
W1 C1 2.177(6) . ?
W1 C2 2.240(6) . ?
F1 C38 1.322(14) . ?
F2 C38 1.302(11) . ?
F3 C38 1.336(11) . ?
F4 C39 1.303(12) . ?
F5 C39 1.306(14) . ?
F6 C39 1.295(15) . ?
F7 C40 1.320(11) . ?
F8 C40 1.326(10) . ?
F9 C40 1.304(10) . ?
O1 C37 1.337(8) . ?
N1 H1 0.8600 . ?
N1 C5 1.405(8) . ?
N2 C13 1.416(9) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C25 1.482(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.452(9) . ?
C2 C3 1.516(10) . ?
C2 C4 1.513(10) . ?
C3 H3C 0.9600 . ?
C3 H3D 0.9600 . ?
C3 H3E 0.9600 . ?
C4 C5 1.398(10) . ?
C4 C12 1.384(10) . ?
C5 C6 1.403(10) . ?
C6 C7 1.519(11) . ?
C6 C10 1.412(10) . ?
C7 H7 0.9800 . ?
C7 C8 1.488(14) . ?
C7 C9 1.536(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.366(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(11) . ?
C13 C21 1.397(10) . ?
C14 C15 1.512(12) . ?
C14 C18 1.402(11) . ?
C15 H15 0.9800 . ?
C15 C16 1.527(13) . ?
C15 C17 1.523(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.367(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(11) . ?
C21 C22 1.507(12) . ?
C22 H22 0.9800 . ?
C22 C23 1.536(15) . ?
C22 C24 1.542(14) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.393(10) . ?
C25 C33 1.395(10) . ?
C26 C27 1.515(12) . ?
C26 C30 1.401(11) . ?
C27 H27 0.9800 . ?
C27 C28 1.520(14) . ?
C27 C29 1.523(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.372(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(11) . ?
C33 C34 1.537(12) . ?
C34 H34 0.9800 . ?
C34 C35 1.522(14) . ?
C34 C36 1.500(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.555(12) . ?
C37 C39 1.559(12) . ?
C37 C40 1.563(11) . ?

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
O1 W1 N3 74.45(18) . . ?
O1 W1 C1 141.9(2) . . ?
O1 W1 C2 156.5(2) . . ?
N1 W1 O1 79.9(2) . . ?
N1 W1 N3 132.2(2) . . ?
N1 W1 C1 95.5(3) . . ?
N1 W1 C2 77.0(2) . . ?
N2 W1 O1 104.2(2) . . ?
N2 W1 N1 121.8(2) . . ?
N2 W1 N3 103.4(2) . . ?
N2 W1 C1 110.0(3) . . ?
N2 W1 C2 91.8(2) . . ?
C1 W1 N3 81.6(2) . . ?
C1 W1 C2 38.3(2) . . ?
C2 W1 N3 119.0(2) . . ?
C37 O1 W1 150.1(4) . . ?
W1 N1 H1 117.9 . . ?
C5 N1 W1 124.1(4) . . ?
C5 N1 H1 117.9 . . ?
C13 N2 W1 162.8(5) . . ?
W1 N3 H3A 106.2 . . ?
W1 N3 H3B 106.2 . . ?
H3A N3 H3B 106.4 . . ?
C25 N3 W1 124.6(4) . . ?
C25 N3 H3A 106.2 . . ?
C25 N3 H3B 106.2 . . ?
W1 C1 H1A 116.2 . . ?
W1 C1 H1B 116.2 . . ?
H1A C1 H1B 113.2 . . ?
C2 C1 W1 73.2(3) . . ?
C2 C1 H1A 116.2 . . ?
C2 C1 H1B 116.2 . . ?
C1 C2 W1 68.5(3) . . ?
C1 C2 C3 115.1(6) . . ?
C1 C2 C4 120.1(6) . . ?
C3 C2 W1 120.2(5) . . ?
C4 C2 W1 109.4(4) . . ?
C4 C2 C3 115.4(6) . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3C C3 H3D 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
C5 C4 C2 115.6(5) . . ?
C12 C4 C2 124.5(7) . . ?
C12 C4 C5 119.8(7) . . ?
C4 C5 N1 113.9(6) . . ?
C4 C5 C6 122.1(6) . . ?
C6 C5 N1 123.9(6) . . ?
C5 C6 C7 121.5(6) . . ?
C5 C6 C10 115.8(7) . . ?
C10 C6 C7 122.7(7) . . ?
C6 C7 H7 107.3 . . ?
C6 C7 C9 114.0(8) . . ?
C8 C7 C6 111.3(8) . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 109.3(9) . . ?
C9 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10 118.9 . . ?
C11 C10 C6 122.1(8) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(7) . . ?
C12 C11 H11 119.4 . . ?
C4 C12 C11 119.0(8) . . ?
C4 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 N2 120.5(6) . . ?
C21 C13 N2 117.7(7) . . ?
C21 C13 C14 121.6(7) . . ?
C13 C14 C15 124.7(7) . . ?
C18 C14 C13 116.3(8) . . ?
C18 C14 C15 118.8(8) . . ?
C14 C15 H15 107.8 . . ?
C14 C15 C16 113.1(8) . . ?
C14 C15 C17 111.1(8) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 109.0(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 118.7 . . ?
C19 C18 C14 122.5(9) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(9) . . ?
C21 C20 H20 119.1 . . ?
C13 C21 C22 121.2(7) . . ?
C20 C21 C13 118.1(8) . . ?
C20 C21 C22 120.6(8) . . ?
C21 C22 H22 108.3 . . ?
C21 C22 C23 109.2(8) . . ?
C21 C22 C24 113.2(9) . . ?
C23 C22 H22 108.3 . . ?
C23 C22 C24 109.6(8) . . ?
C24 C22 H22 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N3 118.6(6) . . ?
C26 C25 C33 122.2(6) . . ?
C33 C25 N3 119.2(6) . . ?
C25 C26 C27 122.5(7) . . ?
C25 C26 C30 117.1(8) . . ?
C30 C26 C27 120.3(8) . . ?
C26 C27 H27 106.8 . . ?
C26 C27 C28 114.4(9) . . ?
C26 C27 C29 109.6(8) . . ?
C28 C27 H27 106.8 . . ?
C28 C27 C29 111.9(10) . . ?
C29 C27 H27 106.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 119.1 . . ?
C31 C30 C26 121.9(9) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(8) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.3(9) . . ?
C33 C32 H32 119.4 . . ?
C25 C33 C34 123.1(6) . . ?
C32 C33 C25 118.2(8) . . ?
C32 C33 C34 118.7(8) . . ?
C33 C34 H34 107.6 . . ?
C35 C34 C33 110.3(8) . . ?
C35 C34 H34 107.6 . . ?
C36 C34 C33 112.8(9) . . ?
C36 C34 H34 107.6 . . ?
C36 C34 C35 110.8(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 107.1(6) . . ?
O1 C37 C39 113.3(6) . . ?
O1 C37 C40 111.2(6) . . ?
C38 C37 C39 110.8(8) . . ?
C38 C37 C40 107.8(6) . . ?
C39 C37 C40 106.5(7) . . ?
F1 C38 F3 111.2(10) . . ?
F1 C38 C37 109.8(8) . . ?
F2 C38 F1 108.4(10) . . ?
F2 C38 F3 106.0(9) . . ?
F2 C38 C37 110.3(8) . . ?
F3 C38 C37 111.0(9) . . ?
F4 C39 F5 111.7(10) . . ?
F4 C39 C37 114.3(8) . . ?
F5 C39 C37 108.4(10) . . ?
F6 C39 F4 107.1(13) . . ?
F6 C39 F5 104.5(10) . . ?
F6 C39 C37 110.3(8) . . ?
F7 C40 F8 106.6(8) . . ?
F7 C40 C37 111.0(8) . . ?
F8 C40 C37 108.4(6) . . ?
F9 C40 F7 109.6(8) . . ?
F9 C40 F8 106.2(8) . . ?
F9 C40 C37 114.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C37 C38 -164.9(7) . . . . ?
W1 O1 C37 C39 72.6(11) . . . . ?
W1 O1 C37 C40 -47.3(11) . . . . ?
W1 N1 C5 C4 0.3(8) . . . . ?
W1 N1 C5 C6 -178.6(5) . . . . ?
W1 N2 C13 C14 -27.8(18) . . . . ?
W1 N2 C13 C21 156.8(13) . . . . ?
W1 N3 C25 C26 101.2(6) . . . . ?
W1 N3 C25 C33 -76.6(7) . . . . ?
W1 C1 C2 C3 114.3(6) . . . . ?
W1 C1 C2 C4 -100.6(5) . . . . ?
W1 C2 C4 C5 1.7(7) . . . . ?
W1 C2 C4 C12 178.1(6) . . . . ?
O1 W1 N2 C13 -77.9(15) . . . . ?
O1 C37 C38 F1 65.2(8) . . . . ?
O1 C37 C38 F2 -54.3(10) . . . . ?
O1 C37 C38 F3 -171.5(9) . . . . ?
O1 C37 C39 F4 -169.3(11) . . . . ?
O1 C37 C39 F5 65.4(11) . . . . ?
O1 C37 C39 F6 -48.5(13) . . . . ?
O1 C37 C40 F7 72.1(8) . . . . ?
O1 C37 C40 F8 -44.7(9) . . . . ?
O1 C37 C40 F9 -163.1(7) . . . . ?
N1 W1 N2 C13 8.9(16) . . . . ?
N1 C5 C6 C7 -2.7(11) . . . . ?
N1 C5 C6 C10 178.3(7) . . . . ?
N2 C13 C14 C15 3.5(11) . . . . ?
N2 C13 C14 C18 178.8(6) . . . . ?
N2 C13 C21 C20 179.9(7) . . . . ?
N2 C13 C21 C22 2.4(10) . . . . ?
N3 W1 N2 C13 -155.0(15) . . . . ?
N3 C25 C26 C27 5.7(10) . . . . ?
N3 C25 C26 C30 -176.9(7) . . . . ?
N3 C25 C33 C32 178.6(7) . . . . ?
N3 C25 C33 C34 -4.1(10) . . . . ?
C1 W1 N2 C13 119.2(15) . . . . ?
C1 C2 C4 C5 77.5(8) . . . . ?
C1 C2 C4 C12 -106.1(8) . . . . ?
C2 W1 N2 C13 84.6(15) . . . . ?
C2 C4 C5 N1 -1.4(8) . . . . ?
C2 C4 C5 C6 177.5(6) . . . . ?
C2 C4 C12 C11 -177.5(7) . . . . ?
C3 C2 C4 C5 -137.5(6) . . . . ?
C3 C2 C4 C12 38.9(10) . . . . ?
C4 C5 C6 C7 178.5(7) . . . . ?
C4 C5 C6 C10 -0.5(10) . . . . ?
C5 C4 C12 C11 -1.2(12) . . . . ?
C5 C6 C7 C8 -84.1(10) . . . . ?
C5 C6 C7 C9 151.7(9) . . . . ?
C5 C6 C10 C11 0.4(12) . . . . ?
C6 C10 C11 C12 -0.8(15) . . . . ?
C7 C6 C10 C11 -178.6(8) . . . . ?
C10 C6 C7 C8 94.9(10) . . . . ?
C10 C6 C7 C9 -29.3(12) . . . . ?
C10 C11 C12 C4 1.2(14) . . . . ?
C12 C4 C5 N1 -178.0(6) . . . . ?
C12 C4 C5 C6 0.9(11) . . . . ?
C13 C14 C15 C16 -130.9(9) . . . . ?
C13 C14 C15 C17 106.1(9) . . . . ?
C13 C14 C18 C19 3.3(13) . . . . ?
C13 C21 C22 C23 100.0(9) . . . . ?
C13 C21 C22 C24 -137.7(8) . . . . ?
C14 C13 C21 C20 4.5(11) . . . . ?
C14 C13 C21 C22 -173.0(7) . . . . ?
C14 C18 C19 C20 0.6(15) . . . . ?
C15 C14 C18 C19 178.9(9) . . . . ?
C18 C14 C15 C16 53.9(11) . . . . ?
C18 C14 C15 C17 -69.1(10) . . . . ?
C18 C19 C20 C21 -2.2(15) . . . . ?
C19 C20 C21 C13 -0.3(13) . . . . ?
C19 C20 C21 C22 177.2(9) . . . . ?
C20 C21 C22 C23 -77.5(11) . . . . ?
C20 C21 C22 C24 44.9(11) . . . . ?
C21 C13 C14 C15 178.8(7) . . . . ?
C21 C13 C14 C18 -5.9(10) . . . . ?
C25 C26 C27 C28 -151.4(10) . . . . ?
C25 C26 C27 C29 82.0(11) . . . . ?
C25 C26 C30 C31 -1.7(12) . . . . ?
C25 C33 C34 C35 -106.7(10) . . . . ?
C25 C33 C34 C36 128.8(10) . . . . ?
C26 C25 C33 C32 0.9(11) . . . . ?
C26 C25 C33 C34 178.2(7) . . . . ?
C26 C30 C31 C32 0.9(14) . . . . ?
C27 C26 C30 C31 175.8(8) . . . . ?
C30 C26 C27 C28 31.2(13) . . . . ?
C30 C26 C27 C29 -95.3(11) . . . . ?
C30 C31 C32 C33 0.9(14) . . . . ?
C31 C32 C33 C25 -1.8(13) . . . . ?
C31 C32 C33 C34 -179.2(8) . . . . ?
C32 C33 C34 C35 70.6(11) . . . . ?
C32 C33 C34 C36 -53.9(12) . . . . ?
C33 C25 C26 C27 -176.6(7) . . . . ?
C33 C25 C26 C30 0.8(11) . . . . ?
C38 C37 C39 F4 70.3(14) . . . . ?
C38 C37 C39 F5 -55.1(10) . . . . ?
C38 C37 C39 F6 -168.9(9) . . . . ?
C38 C37 C40 F7 -170.8(7) . . . . ?
C38 C37 C40 F8 72.5(9) . . . . ?
C38 C37 C40 F9 -45.9(10) . . . . ?
C39 C37 C38 F1 -170.8(8) . . . . ?
C39 C37 C38 F2 69.8(10) . . . . ?
C39 C37 C38 F3 -47.5(12) . . . . ?
C39 C37 C40 F7 -51.8(9) . . . . ?
C39 C37 C40 F8 -168.5(8) . . . . ?
C39 C37 C40 F9 73.0(10) . . . . ?
C40 C37 C38 F1 -54.7(9) . . . . ?
C40 C37 C38 F2 -174.1(8) . . . . ?
C40 C37 C38 F3 68.7(12) . . . . ?
C40 C37 C39 F4 -46.7(14) . . . . ?
C40 C37 C39 F5 -172.1(8) . . . . ?
C40 C37 C39 F6 74.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_mc3lz_0m
_database_code_depnum_ccdc_archive 'CCDC 2419295'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
lzeng018@ucr.edu
veronicc@ucr.edu
'mconley@ucr.edu '
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H44 N2 W'
_chemical_formula_sum            'C28 H44 N2 W'
_chemical_formula_weight         592.50
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3829(9)
_cell_length_b                   18.8032(13)
_cell_length_c                   22.2737(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.6806(19)
_cell_angle_gamma                90
_cell_volume                     5369.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.341
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    8.075
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 'slow cooling of pentane at 30 C'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100571
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9674
_reflns_number_total             9678
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+10.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0529
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C19A(H19A), C14A(H14A), C7A(H7A), C19(H19), C26(H26), C7(H7), C26A(H26A),
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C3(H3A,H3B), C1(H1A,H1B), C1A(H1AA,H1AB)
2.c Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C23A(H23A), C10(H10), C22A(H22A), C24(H24), C12A(H12A), C12(H12),
 C10A(H10A), C11(H11), C23(H23), C22(H22), C11A(H11A)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C2A(H2AA,H2AB,H2AC), C21A(H21D,H21E,H21F), C2(H2A,H2B,
 H2C), C9A(H9AA,H9AB,H9AC), C9(H9A,H9B,H9C), C27A(H27D,H27E,H27F), C15A(H15D,
 H15E,H15F), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C20A(H20D,H20E,H20F),
 C16A(H16D,H16E,H16F), C16(H16A,H16B,H16C), C8A(H8AA,H8AB,H8AC), C28A(H28D,H28E,
 H28F), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C8(H8A,H8B,H8C), C4A(H4AA,
 H4AB,H4AC), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.42223(2) 0.97841(2) 0.11816(2) 0.00725(4) Uani 1 1 d . . . . .
W1A W 0.58831(2) 0.98901(2) 0.39805(2) 0.00724(4) Uani 1 1 d . . . . .
N1 N 0.34618(17) 0.92075(11) 0.06005(10) 0.0105(4) Uani 1 1 d . . . . .
C3A C 0.5416(2) 0.91426(14) 0.45638(12) 0.0147(5) Uani 1 1 d . . . . .
H3AA H 0.602189 0.885444 0.479839 0.018 Uiso 1 1 calc R U . . .
H3AB H 0.513046 0.939291 0.486918 0.018 Uiso 1 1 calc R U . . .
N2A N 0.65519(16) 1.05941(11) 0.44543(9) 0.0093(4) Uani 1 1 d . . . . .
N2 N 0.34644(17) 1.02790(11) 0.15614(10) 0.0112(4) Uani 1 1 d . . . . .
N1A N 0.66518(17) 0.94263(11) 0.35871(10) 0.0117(4) Uani 1 1 d . . . . .
C3 C 0.5069(2) 1.05120(15) 0.07803(12) 0.0154(5) Uani 1 1 d . . . . .
H3A H 0.559348 1.073864 0.113511 0.019 Uiso 1 1 calc R U . . .
H3B H 0.546323 1.022113 0.055534 0.019 Uiso 1 1 calc R U . . .
C18A C 0.7432(2) 1.17257(14) 0.44615(12) 0.0129(5) Uani 1 1 d . . . . .
C1 C 0.5196(2) 0.91102(14) 0.18711(12) 0.0147(5) Uani 1 1 d . . . . .
H1A H 0.543651 0.935995 0.227855 0.018 Uiso 1 1 calc R U . . .
H1B H 0.481370 0.867604 0.192664 0.018 Uiso 1 1 calc R U . . .
C24A C 0.9102(2) 1.12177(15) 0.54435(13) 0.0170(6) Uani 1 1 d . . . . .
H24A H 0.967041 1.105502 0.577844 0.020 Uiso 1 1 calc R U . . .
C5A C 0.74635(19) 0.92402(14) 0.33436(11) 0.0103(5) Uani 1 1 d . . . . .
C1A C 0.4660(2) 1.03680(15) 0.32736(12) 0.0148(5) Uani 1 1 d . . . . .
H1AA H 0.492618 1.078842 0.310013 0.018 Uiso 1 1 calc R U . . .
H1AB H 0.437968 1.002580 0.292857 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2343(2) 0.81672(14) 0.04254(12) 0.0126(5) Uani 1 1 d . . . . .
C17A C 0.7407(2) 1.10332(13) 0.47119(12) 0.0100(5) Uani 1 1 d . . . . .
C13 C 0.1815(2) 0.92423(14) -0.02203(12) 0.0130(5) Uani 1 1 d . . . . .
C27 C 0.2576(3) 1.23741(19) 0.12096(16) 0.0322(8) Uani 1 1 d . . . . .
H27A H 0.220111 1.265691 0.144491 0.048 Uiso 1 1 calc R U . . .
H27B H 0.207496 1.215931 0.084479 0.048 Uiso 1 1 calc R U . . .
H27C H 0.305551 1.268200 0.106886 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2484(2) 1.12571(14) 0.18183(12) 0.0144(5) Uani 1 1 d . . . . .
C2A C 0.3800(2) 1.05925(18) 0.35600(14) 0.0238(6) Uani 1 1 d . . . . .
H2AA H 0.318195 1.073799 0.322572 0.036 Uiso 1 1 calc R U . . .
H2AB H 0.404559 1.099206 0.384703 0.036 Uiso 1 1 calc R U . . .
H2AC H 0.362184 1.019176 0.379095 0.036 Uiso 1 1 calc R U . . .
C19A C 0.6494(2) 1.19922(14) 0.39528(13) 0.0154(5) Uani 1 1 d . . . . .
H19A H 0.623740 1.159038 0.365408 0.018 Uiso 1 1 calc R U . . .
C23A C 0.9147(2) 1.18860(15) 0.51906(14) 0.0197(6) Uani 1 1 d . . . . .
H23A H 0.974740 1.217482 0.534925 0.024 Uiso 1 1 calc R U . . .
C6A C 0.7984(2) 0.97694(14) 0.30950(12) 0.0124(5) Uani 1 1 d . . . . .
C10 C 0.1397(2) 0.78537(15) 0.00983(13) 0.0174(6) Uani 1 1 d . . . . .
H10 H 0.124678 0.738260 0.020018 0.021 Uiso 1 1 calc R U . . .
C21A C 0.5614(2) 1.21908(17) 0.42359(15) 0.0243(6) Uani 1 1 d . . . . .
H21D H 0.545505 1.178306 0.446699 0.036 Uiso 1 1 calc R U . . .
H21E H 0.498989 1.232220 0.389953 0.036 Uiso 1 1 calc R U . . .
H21F H 0.583374 1.259396 0.452225 0.036 Uiso 1 1 calc R U . . .
C22A C 0.8319(2) 1.21352(14) 0.47070(14) 0.0179(6) Uani 1 1 d . . . . .
H22A H 0.835995 1.259563 0.454007 0.021 Uiso 1 1 calc R U . . .
C14A C 0.7171(2) 0.79484(14) 0.36037(12) 0.0138(5) Uani 1 1 d . . . . .
H14A H 0.698200 0.816664 0.396567 0.017 Uiso 1 1 calc R U . . .
C24 C 0.1681(2) 1.14835(15) 0.20515(13) 0.0174(6) Uani 1 1 d . . . . .
H24 H 0.157658 1.197861 0.209355 0.021 Uiso 1 1 calc R U . . .
C7A C 0.7726(2) 1.05561(14) 0.31272(12) 0.0134(5) Uani 1 1 d . . . . .
H7A H 0.741760 1.061614 0.348315 0.016 Uiso 1 1 calc R U . . .
C12A C 0.8508(2) 0.83287(14) 0.30538(12) 0.0150(5) Uani 1 1 d . . . . .
H12A H 0.870425 0.784405 0.304484 0.018 Uiso 1 1 calc R U . . .
C2 C 0.6126(2) 0.89178(18) 0.16302(14) 0.0243(6) Uani 1 1 d . . . . .
H2A H 0.587909 0.865108 0.123733 0.036 Uiso 1 1 calc R U . . .
H2B H 0.662025 0.862531 0.194288 0.036 Uiso 1 1 calc R U . . .
H2C H 0.647379 0.935412 0.155627 0.036 Uiso 1 1 calc R U . . .
C12 C 0.0881(2) 0.89042(15) -0.05304(13) 0.0170(6) Uani 1 1 d . . . . .
H12 H 0.038020 0.914809 -0.085448 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1941(2) 1.00217(14) 0.19142(12) 0.0118(5) Uani 1 1 d . . . . .
C10A C 0.8734(2) 0.95508(15) 0.28110(12) 0.0142(5) Uani 1 1 d . . . . .
H10A H 0.907408 0.989663 0.262815 0.017 Uiso 1 1 calc R U . . .
C9A C 0.6901(3) 1.07867(17) 0.25309(14) 0.0261(7) Uani 1 1 d . . . . .
H9AA H 0.671143 1.128424 0.257106 0.039 Uiso 1 1 calc R U . . .
H9AB H 0.628090 1.048613 0.246721 0.039 Uiso 1 1 calc R U . . .
H9AC H 0.718031 1.073786 0.217167 0.039 Uiso 1 1 calc R U . . .
C19 C 0.2057(2) 0.92260(14) 0.18246(12) 0.0134(5) Uani 1 1 d . . . . .
H19 H 0.248451 0.916853 0.152585 0.016 Uiso 1 1 calc R U . . .
C26 C 0.3191(2) 1.17918(15) 0.16282(15) 0.0224(6) Uani 1 1 d . . . . .
H26 H 0.360339 1.153191 0.138776 0.027 Uiso 1 1 calc R U . . .
C25A C 0.8234(2) 1.07798(14) 0.52127(12) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.2539(2) 0.88739(13) 0.02660(12) 0.0107(5) Uani 1 1 d . . . . .
C7 C 0.3152(2) 0.77762(14) 0.09385(13) 0.0155(5) Uani 1 1 d . . . . .
H7 H 0.341699 0.811771 0.129274 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4084(2) 0.75572(16) 0.07103(15) 0.0239(6) Uani 1 1 d . . . . .
H9A H 0.461165 0.732714 0.105340 0.036 Uiso 1 1 calc R U . . .
H9B H 0.438484 0.798005 0.057226 0.036 Uiso 1 1 calc R U . . .
H9C H 0.385039 0.722432 0.035934 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0672(2) 0.82176(16) -0.03726(13) 0.0199(6) Uani 1 1 d . . . . .
H11 H 0.003061 0.799613 -0.058741 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1026(2) 1.10022(16) 0.22246(13) 0.0171(6) Uani 1 1 d . . . . .
H23 H 0.048932 1.116746 0.239052 0.021 Uiso 1 1 calc R U . . .
C27A C 0.8731(3) 0.95062(16) 0.51515(15) 0.0259(7) Uani 1 1 d . . . . .
H27D H 0.842299 0.953481 0.469637 0.039 Uiso 1 1 calc R U . . .
H27E H 0.864220 0.902384 0.529474 0.039 Uiso 1 1 calc R U . . .
H27F H 0.947602 0.961967 0.525714 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1161(2) 1.02804(15) 0.21539(12) 0.0149(5) Uani 1 1 d . . . . .
H22 H 0.070949 0.995395 0.227211 0.018 Uiso 1 1 calc R U . . .
C26A C 0.8187(2) 1.00373(14) 0.54731(12) 0.0143(5) Uani 1 1 d . . . . .
H26A H 0.743668 0.989693 0.537275 0.017 Uiso 1 1 calc R U . . .
C15A C 0.6153(2) 0.77262(17) 0.31173(14) 0.0240(6) Uani 1 1 d . . . . .
H15D H 0.631257 0.751394 0.275375 0.036 Uiso 1 1 calc R U . . .
H15E H 0.570896 0.814520 0.298362 0.036 Uiso 1 1 calc R U . . .
H15F H 0.578618 0.737767 0.330422 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2654(3) 0.88673(18) 0.24350(16) 0.0396(9) Uani 1 1 d . . . . .
H21A H 0.332471 0.910833 0.260823 0.059 Uiso 1 1 calc R U . . .
H21B H 0.277701 0.836733 0.235394 0.059 Uiso 1 1 calc R U . . .
H21C H 0.224568 0.889542 0.273555 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4563(3) 1.11083(15) 0.03377(14) 0.0228(6) Uani 1 1 d . . . . .
H4A H 0.406518 1.090682 -0.003546 0.034 Uiso 1 1 calc R U . . .
H4B H 0.510156 1.137400 0.021312 0.034 Uiso 1 1 calc R U . . .
H4C H 0.419628 1.142891 0.054953 0.034 Uiso 1 1 calc R U . . .
C20A C 0.6724(3) 1.26187(16) 0.35746(15) 0.0245(6) Uani 1 1 d . . . . .
H20D H 0.693245 1.303236 0.384975 0.037 Uiso 1 1 calc R U . . .
H20E H 0.609602 1.273475 0.323503 0.037 Uiso 1 1 calc R U . . .
H20F H 0.728930 1.249025 0.339690 0.037 Uiso 1 1 calc R U . . .
C16A C 0.7833(2) 0.72909(16) 0.38472(14) 0.0221(6) Uani 1 1 d . . . . .
H16D H 0.745815 0.697834 0.406110 0.033 Uiso 1 1 calc R U . . .
H16E H 0.849632 0.743644 0.414199 0.033 Uiso 1 1 calc R U . . .
H16F H 0.796754 0.703568 0.349479 0.033 Uiso 1 1 calc R U . . .
C11A C 0.8994(2) 0.88393(15) 0.27893(13) 0.0165(5) Uani 1 1 d . . . . .
H11A H 0.950712 0.870255 0.259246 0.020 Uiso 1 1 calc R U . . .
C16 C 0.1526(3) 1.05319(16) -0.00489(14) 0.0263(7) Uani 1 1 d . . . . .
H16A H 0.169737 1.101570 -0.014989 0.039 Uiso 1 1 calc R U . . .
H16B H 0.178804 1.045626 0.040469 0.039 Uiso 1 1 calc R U . . .
H16C H 0.076736 1.046774 -0.018489 0.039 Uiso 1 1 calc R U . . .
C17 C 0.26301(19) 1.05163(14) 0.17615(11) 0.0104(5) Uani 1 1 d . . . . .
C8A C 0.8685(3) 1.10361(17) 0.32583(19) 0.0322(8) Uani 1 1 d . . . . .
H8AA H 0.898502 1.101063 0.290613 0.048 Uiso 1 1 calc R U . . .
H8AB H 0.920298 1.087816 0.364228 0.048 Uiso 1 1 calc R U . . .
H8AC H 0.848084 1.152761 0.331066 0.048 Uiso 1 1 calc R U . . .
C13A C 0.7734(2) 0.85123(14) 0.33341(11) 0.0118(5) Uani 1 1 d . . . . .
C28A C 0.8654(2) 1.00066(17) 0.61869(14) 0.0222(6) Uani 1 1 d . . . . .
H28D H 0.940151 1.011167 0.629657 0.033 Uiso 1 1 calc R U . . .
H28E H 0.855027 0.953008 0.633718 0.033 Uiso 1 1 calc R U . . .
H28F H 0.830674 1.035829 0.638318 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1024(3) 0.88558(17) 0.15345(18) 0.0309(7) Uani 1 1 d . . . . .
H20A H 0.059106 0.888489 0.182184 0.046 Uiso 1 1 calc R U . . .
H20B H 0.114983 0.835548 0.145663 0.046 Uiso 1 1 calc R U . . .
H20C H 0.066224 0.908786 0.113757 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3963(3) 1.2123(2) 0.2210(2) 0.0482(11) Uani 1 1 d . . . . .
H28A H 0.443770 1.244365 0.207878 0.072 Uiso 1 1 calc R U . . .
H28B H 0.436644 1.174458 0.247425 0.072 Uiso 1 1 calc R U . . .
H28C H 0.357674 1.239059 0.244863 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2034(2) 0.99945(14) -0.03871(13) 0.0148(5) Uani 1 1 d . . . . .
H14 H 0.280543 1.006911 -0.023499 0.018 Uiso 1 1 calc R U . . .
C8 C 0.2725(3) 0.71298(16) 0.11995(15) 0.0234(6) Uani 1 1 d . . . . .
H8A H 0.250724 0.676730 0.087171 0.035 Uiso 1 1 calc R U . . .
H8B H 0.212393 0.727331 0.133953 0.035 Uiso 1 1 calc R U . . .
H8C H 0.326844 0.693415 0.155475 0.035 Uiso 1 1 calc R U . . .
C4A C 0.4582(2) 0.86636(17) 0.41414(14) 0.0241(6) Uani 1 1 d . . . . .
H4AA H 0.406180 0.895761 0.384606 0.036 Uiso 1 1 calc R U . . .
H4AB H 0.424154 0.838598 0.439922 0.036 Uiso 1 1 calc R U . . .
H4AC H 0.490878 0.834033 0.390828 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1690(2) 1.01272(16) -0.10958(14) 0.0219(6) Uani 1 1 d . . . . .
H15A H 0.203547 0.978501 -0.130203 0.033 Uiso 1 1 calc R U . . .
H15B H 0.188291 1.061155 -0.118124 0.033 Uiso 1 1 calc R U . . .
H15C H 0.093221 1.006987 -0.125740 0.033 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 N1 1.769(2) . ?
W1 N2 1.762(2) . ?
W1 C3 2.130(3) . ?
W1 C1 2.125(3) . ?
W1A C3A 2.126(3) . ?
W1A N2A 1.768(2) . ?
W1A N1A 1.762(2) . ?
W1A C1A 2.118(3) . ?
N1 C5 1.395(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.530(4) . ?
N2A C17A 1.394(3) . ?
N2 C17 1.389(3) . ?
N1A C5A 1.391(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(4) . ?
C18A C17A 1.421(4) . ?
C18A C19A 1.515(4) . ?
C18A C22A 1.389(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.533(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.385(4) . ?
C24A C25A 1.397(4) . ?
C5A C6A 1.416(4) . ?
C5A C13A 1.418(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.526(4) . ?
C6 C10 1.397(4) . ?
C6 C5 1.419(4) . ?
C6 C7 1.520(4) . ?
C17A C25A 1.409(4) . ?
C13 C12 1.396(4) . ?
C13 C5 1.410(4) . ?
C13 C14 1.512(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.518(5) . ?
C25 C24 1.389(4) . ?
C25 C26 1.521(4) . ?
C25 C17 1.417(4) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C19A H19A 1.0000 . ?
C19A C21A 1.533(4) . ?
C19A C20A 1.530(4) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.386(4) . ?
C6A C7A 1.525(4) . ?
C6A C10A 1.393(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22A 0.9500 . ?
C14A H14A 1.0000 . ?
C14A C15A 1.536(4) . ?
C14A C16A 1.526(4) . ?
C14A C13A 1.520(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C7A H7A 1.0000 . ?
C7A C9A 1.526(4) . ?
C7A C8A 1.526(4) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.383(4) . ?
C12A C13A 1.398(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.387(4) . ?
C18 C19 1.523(4) . ?
C18 C22 1.390(4) . ?
C18 C17 1.418(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.387(4) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.522(4) . ?
C19 C20 1.518(4) . ?
C26 H26 1.0000 . ?
C26 C28 1.538(5) . ?
C25A C26A 1.520(4) . ?
C7 H7 1.0000 . ?
C7 C9 1.531(4) . ?
C7 C8 1.528(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.384(4) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C27A C26A 1.529(4) . ?
C22 H22 0.9500 . ?
C26A H26A 1.0000 . ?
C26A C28A 1.533(4) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C11A H11A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C14 1.531(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.533(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C3 110.51(10) . . ?
N1 W1 C1 105.55(10) . . ?
N2 W1 N1 112.67(10) . . ?
N2 W1 C3 108.12(10) . . ?
N2 W1 C1 106.64(10) . . ?
C1 W1 C3 113.37(11) . . ?
N2A W1A C3A 108.51(10) . . ?
N2A W1A C1A 106.07(10) . . ?
N1A W1A C3A 107.01(10) . . ?
N1A W1A N2A 113.56(10) . . ?
N1A W1A C1A 106.10(10) . . ?
C1A W1A C3A 115.78(11) . . ?
C5 N1 W1 154.37(18) . . ?
W1A C3A H3AA 110.2 . . ?
W1A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
C4A C3A W1A 107.70(18) . . ?
C4A C3A H3AA 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
C17A N2A W1A 154.72(18) . . ?
C17 N2 W1 161.87(19) . . ?
C5A N1A W1A 162.03(19) . . ?
W1 C3 H3A 106.4 . . ?
W1 C3 H3B 106.4 . . ?
H3A C3 H3B 106.5 . . ?
C4 C3 W1 123.7(2) . . ?
C4 C3 H3A 106.4 . . ?
C4 C3 H3B 106.4 . . ?
C17A C18A C19A 119.3(2) . . ?
C22A C18A C17A 117.9(2) . . ?
C22A C18A C19A 122.9(2) . . ?
W1 C1 H1A 110.5 . . ?
W1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 W1 106.19(18) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
C23A C24A H24A 119.5 . . ?
C23A C24A C25A 120.9(3) . . ?
C25A C24A H24A 119.5 . . ?
N1A C5A C6A 120.2(2) . . ?
N1A C5A C13A 118.7(2) . . ?
C6A C5A C13A 121.1(2) . . ?
W1A C1A H1AA 109.9 . . ?
W1A C1A H1AB 109.9 . . ?
H1AA C1A H1AB 108.3 . . ?
C2A C1A W1A 108.73(18) . . ?
C2A C1A H1AA 109.9 . . ?
C2A C1A H1AB 109.9 . . ?
C10 C6 C5 118.0(2) . . ?
C10 C6 C7 122.1(2) . . ?
C5 C6 C7 119.9(2) . . ?
N2A C17A C18A 119.4(2) . . ?
N2A C17A C25A 119.4(2) . . ?
C25A C17A C18A 121.3(2) . . ?
C12 C13 C5 118.5(2) . . ?
C12 C13 C14 120.9(2) . . ?
C5 C13 C14 120.6(2) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 C17 118.4(2) . . ?
C17 C25 C26 120.8(2) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C18A C19A H19A 107.5 . . ?
C18A C19A C21A 110.0(2) . . ?
C18A C19A C20A 114.3(2) . . ?
C21A C19A H19A 107.5 . . ?
C20A C19A H19A 107.5 . . ?
C20A C19A C21A 109.8(2) . . ?
C24A C23A H23A 119.9 . . ?
C24A C23A C22A 120.3(3) . . ?
C22A C23A H23A 119.9 . . ?
C5A C6A C7A 121.3(2) . . ?
C10A C6A C5A 118.0(2) . . ?
C10A C6A C7A 120.6(2) . . ?
C6 C10 H10 119.4 . . ?
C11 C10 C6 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22A 119.3 . . ?
C23A C22A C18A 121.4(3) . . ?
C23A C22A H22A 119.3 . . ?
C15A C14A H14A 107.5 . . ?
C16A C14A H14A 107.5 . . ?
C16A C14A C15A 109.7(2) . . ?
C13A C14A H14A 107.5 . . ?
C13A C14A C15A 110.6(2) . . ?
C13A C14A C16A 113.8(2) . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C6A C7A H7A 107.3 . . ?
C6A C7A C9A 110.6(2) . . ?
C6A C7A C8A 113.2(2) . . ?
C9A C7A H7A 107.3 . . ?
C8A C7A H7A 107.3 . . ?
C8A C7A C9A 110.9(3) . . ?
C11A C12A H12A 119.4 . . ?
C11A C12A C13A 121.2(2) . . ?
C13A C12A H12A 119.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C22 C18 C19 120.7(2) . . ?
C22 C18 C17 118.3(2) . . ?
C17 C18 C19 121.0(2) . . ?
C6A C10A H10A 119.3 . . ?
C11A C10A C6A 121.4(3) . . ?
C11A C10A H10A 119.3 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C18 C19 H19 107.0 . . ?
C21 C19 C18 111.4(2) . . ?
C21 C19 H19 107.0 . . ?
C20 C19 C18 113.1(2) . . ?
C20 C19 H19 107.0 . . ?
C20 C19 C21 111.0(3) . . ?
C27 C26 C25 112.1(3) . . ?
C27 C26 H26 108.0 . . ?
C27 C26 C28 109.9(3) . . ?
C25 C26 H26 108.0 . . ?
C25 C26 C28 110.7(3) . . ?
C28 C26 H26 108.0 . . ?
C24A C25A C17A 118.2(2) . . ?
C24A C25A C26A 121.5(2) . . ?
C17A C25A C26A 120.3(2) . . ?
N1 C5 C6 119.1(2) . . ?
N1 C5 C13 119.8(2) . . ?
C13 C5 C6 121.1(2) . . ?
C6 C7 H7 107.3 . . ?
C6 C7 C9 110.7(2) . . ?
C6 C7 C8 114.0(2) . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C9 110.0(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C24 C23 H23 120.2 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
C18 C22 H22 119.2 . . ?
C23 C22 C18 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C25A C26A C27A 110.1(2) . . ?
C25A C26A H26A 107.8 . . ?
C25A C26A C28A 112.4(2) . . ?
C27A C26A H26A 107.8 . . ?
C27A C26A C28A 110.8(2) . . ?
C28A C26A H26A 107.8 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C12A C11A C10A 120.1(2) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
N2 C17 C25 119.2(2) . . ?
N2 C17 C18 120.3(2) . . ?
C25 C17 C18 120.5(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5A C13A C14A 120.6(2) . . ?
C12A C13A C5A 118.1(2) . . ?
C12A C13A C14A 121.3(2) . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C14 C16 110.6(2) . . ?
C13 C14 H14 107.6 . . ?
C13 C14 C15 112.5(2) . . ?
C16 C14 H14 107.6 . . ?
C16 C14 C15 110.8(2) . . ?
C15 C14 H14 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N1 C5 C6 -99.3(4) . . . . ?
W1 N1 C5 C13 80.3(5) . . . . ?
W1 N2 C17 C25 -141.0(5) . . . . ?
W1 N2 C17 C18 39.8(7) . . . . ?
W1A N2A C17A C18A 101.4(4) . . . . ?
W1A N2A C17A C25A -78.2(5) . . . . ?
W1A N1A C5A C6A -38.5(7) . . . . ?
W1A N1A C5A C13A 143.3(5) . . . . ?
N1 W1 N2 C17 11.7(6) . . . . ?
C3A W1A N2A C17A 120.2(4) . . . . ?
C3A W1A N1A C5A -130.9(6) . . . . ?
N2A W1A N1A C5A -11.2(6) . . . . ?
N2A C17A C25A C24A 177.1(2) . . . . ?
N2A C17A C25A C26A -0.6(4) . . . . ?
N2 W1 N1 C5 -6.1(4) . . . . ?
N1A W1A N2A C17A 1.3(4) . . . . ?
N1A C5A C6A C7A 4.3(4) . . . . ?
N1A C5A C6A C10A -174.9(2) . . . . ?
N1A C5A C13A C14A -1.9(3) . . . . ?
N1A C5A C13A C12A 176.2(2) . . . . ?
C3 W1 N1 C5 -127.2(4) . . . . ?
C3 W1 N2 C17 134.1(6) . . . . ?
C18A C17A C25A C24A -2.4(4) . . . . ?
C18A C17A C25A C26A 179.9(2) . . . . ?
C1 W1 N1 C5 109.9(4) . . . . ?
C1 W1 N2 C17 -103.7(6) . . . . ?
C24A C23A C22A C18A -0.3(4) . . . . ?
C24A C25A C26A C27A -84.3(3) . . . . ?
C24A C25A C26A C28A 39.7(4) . . . . ?
C5A C6A C7A C9A -93.1(3) . . . . ?
C5A C6A C7A C8A 141.8(3) . . . . ?
C5A C6A C10A C11A -2.2(4) . . . . ?
C1A W1A N2A C17A -114.8(4) . . . . ?
C1A W1A N1A C5A 105.0(6) . . . . ?
C6 C10 C11 C12 0.4(4) . . . . ?
C17A C18A C19A C21A 74.9(3) . . . . ?
C17A C18A C19A C20A -161.0(2) . . . . ?
C17A C18A C22A C23A -1.5(4) . . . . ?
C17A C25A C26A C27A 93.3(3) . . . . ?
C17A C25A C26A C28A -142.6(3) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C25 C24 C23 C22 -1.2(4) . . . . ?
C19A C18A C17A N2A 4.5(3) . . . . ?
C19A C18A C17A C25A -175.9(2) . . . . ?
C19A C18A C22A C23A 177.3(3) . . . . ?
C23A C24A C25A C17A 0.6(4) . . . . ?
C23A C24A C25A C26A 178.2(3) . . . . ?
C6A C5A C13A C14A 179.9(2) . . . . ?
C6A C5A C13A C12A -2.0(4) . . . . ?
C6A C10A C11A C12A -0.1(4) . . . . ?
C10 C6 C5 N1 177.8(2) . . . . ?
C10 C6 C5 C13 -1.8(4) . . . . ?
C10 C6 C7 C9 106.7(3) . . . . ?
C10 C6 C7 C8 -17.9(4) . . . . ?
C22A C18A C17A N2A -176.7(2) . . . . ?
C22A C18A C17A C25A 2.9(4) . . . . ?
C22A C18A C19A C21A -103.8(3) . . . . ?
C22A C18A C19A C20A 20.3(4) . . . . ?
C24 C25 C26 C27 -48.7(4) . . . . ?
C24 C25 C26 C28 74.5(4) . . . . ?
C24 C25 C17 N2 -176.5(2) . . . . ?
C24 C25 C17 C18 2.7(4) . . . . ?
C24 C23 C22 C18 0.2(4) . . . . ?
C7A C6A C10A C11A 178.6(2) . . . . ?
C12 C13 C5 N1 -177.6(2) . . . . ?
C12 C13 C5 C6 2.1(4) . . . . ?
C12 C13 C14 C16 83.0(3) . . . . ?
C12 C13 C14 C15 -41.5(3) . . . . ?
C10A C6A C7A C9A 86.1(3) . . . . ?
C10A C6A C7A C8A -39.0(4) . . . . ?
C19 C18 C22 C23 -178.4(2) . . . . ?
C19 C18 C17 N2 -3.8(4) . . . . ?
C19 C18 C17 C25 177.0(2) . . . . ?
C26 C25 C24 C23 179.7(3) . . . . ?
C26 C25 C17 N2 3.5(4) . . . . ?
C26 C25 C17 C18 -177.3(2) . . . . ?
C25A C24A C23A C22A 0.8(4) . . . . ?
C5 C6 C10 C11 0.6(4) . . . . ?
C5 C6 C7 C9 -73.3(3) . . . . ?
C5 C6 C7 C8 162.1(2) . . . . ?
C5 C13 C12 C11 -1.0(4) . . . . ?
C5 C13 C14 C16 -95.0(3) . . . . ?
C5 C13 C14 C15 140.4(3) . . . . ?
C7 C6 C10 C11 -179.4(3) . . . . ?
C7 C6 C5 N1 -2.2(4) . . . . ?
C7 C6 C5 C13 178.1(2) . . . . ?
C22 C18 C19 C21 -81.8(3) . . . . ?
C22 C18 C19 C20 44.0(4) . . . . ?
C22 C18 C17 N2 175.6(2) . . . . ?
C22 C18 C17 C25 -3.6(4) . . . . ?
C15A C14A C13A C5A 84.0(3) . . . . ?
C15A C14A C13A C12A -94.1(3) . . . . ?
C16A C14A C13A C5A -152.1(2) . . . . ?
C16A C14A C13A C12A 29.8(3) . . . . ?
C11A C12A C13A C5A -0.4(4) . . . . ?
C11A C12A C13A C14A 177.7(2) . . . . ?
C17 C25 C24 C23 -0.3(4) . . . . ?
C17 C25 C26 C27 131.3(3) . . . . ?
C17 C25 C26 C28 -105.5(3) . . . . ?
C17 C18 C19 C21 97.6(3) . . . . ?
C17 C18 C19 C20 -136.6(3) . . . . ?
C17 C18 C22 C23 2.2(4) . . . . ?
C13A C5A C6A C7A -177.5(2) . . . . ?
C13A C5A C6A C10A 3.3(4) . . . . ?
C13A C12A C11A C10A 1.5(4) . . . . ?
C14 C13 C12 C11 -179.1(3) . . . . ?
C14 C13 C5 N1 0.5(4) . . . . ?
C14 C13 C5 C6 -179.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_rrs247mm_b
_database_code_depnum_ccdc_archive 'CCDC 2419296'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_audit_creation_date             2025-01-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
milanm@ucr.edu
richard.schrock@ucr.edu
pfari003@ucr.edu
veronicc@ucr.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 F18 N O2 W'
_chemical_formula_sum            'C24 H25 F18 N O2 W'
_chemical_formula_weight         885.30
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.2840(4)
_cell_length_b                   18.2199(7)
_cell_length_c                   30.9881(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5806.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      72.104
_cell_measurement_theta_min      5.061
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    8.710
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.5658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_preparation       Synthesized.
_exptl_crystal_recrystallization_method 
'Slow-cooling(-30C) of a solution of sample in n-pentane.'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            130741
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.061
_diffrn_reflns_theta_min         5.060
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5401
_reflns_number_total             5498
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+33.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C20 \\sim F4A-C20A
 with sigma of 0.02
 F7-C19 \\sim F7A-C19A
 with sigma of 0.02
 F3-C18 \\sim F3A-C18A
 with sigma of 0.02
 F5-C20 \\sim F5A-C20A
 with sigma of 0.02
 F8-C19 \\sim F8A-C19A
 with sigma of 0.02
 F2-C18 \\sim F2A-C18A
 with sigma of 0.02
 F6-C20 \\sim F6A-C20A
 with sigma of 0.02
 F1-C18 \\sim F1A-C18A
 with sigma of 0.02
 F9-C19 \\sim F9A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17-C20A
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C17 \\sim F4A-C17
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C17 \\sim F7A-C17
 with sigma of 0.04
 F3-F2 \\sim F3A-F2A
 with sigma of 0.04
 F3-F1 \\sim F3A-F1A
 with sigma of 0.04
 F3-C17 \\sim F3A-C17
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C17 \\sim F5A-C17
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C17 \\sim F8A-C17
 with sigma of 0.04
 F2-F1 \\sim F2A-F1A
 with sigma of 0.04
 F2-C17 \\sim F2A-C17
 with sigma of 0.04
 F6-C17 \\sim F6A-C17
 with sigma of 0.04
 F1-C17 \\sim F1A-C17
 with sigma of 0.04
 F9-C17 \\sim F9A-C17
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F7) = Uanis(F8) = Uanis(F6) = Uanis(F9) = Uanis(C19) = Uanis(F7A) =
Uanis(F8A) = Uanis(C19A) = Uanis(F9A)
Uanis(F6) = Uanis(C20) = Uanis(F5A) = Uanis(C20A) = Uanis(F6A) = Uanis(F5) =
Uanis(F4A) = Uanis(F4)
Uanis(F3) = Uanis(F2) = Uanis(F1) = Uanis(C18) = Uanis(F3A) = Uanis(F1A) =
Uanis(F2A) = Uanis(C18A)
4. Others
 Sof(F5A)=Sof(C20A)=Sof(F6A)=Sof(F4A)=Sof(F7A)=Sof(F8A)=Sof(C19A)=Sof(F9A)=
 Sof(C18A)=Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(1)
 Sof(F4)=Sof(F7)=Sof(F3)=Sof(F5)=Sof(F8)=Sof(F2)=Sof(F6)=Sof(F1)=Sof(F9)=
 Sof(C20)=Sof(C18)=Sof(C19)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C6(H6)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46068(2) 0.71774(2) 0.39206(2) 0.01172(7) Uani 1 1 d . . . . .
O1 O 0.4268(3) 0.79573(14) 0.35122(8) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.5532(3) 0.65145(14) 0.35298(9) 0.0181(5) Uani 1 1 d . . . . .
F17 F 0.3553(3) 0.93086(13) 0.37229(8) 0.0303(6) Uani 1 1 d . . . . .
F15 F 0.6791(2) 0.80785(15) 0.35126(9) 0.0335(6) Uani 1 1 d . . . . .
F18 F 0.4760(3) 0.98303(14) 0.32443(10) 0.0399(7) Uani 1 1 d . . . . .
F16 F 0.5635(3) 0.93092(14) 0.38017(9) 0.0323(6) Uani 1 1 d . . . . .
F4 F 0.5595(5) 0.4578(3) 0.3380(2) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
F10 F 0.3713(3) 0.78919(13) 0.26945(8) 0.0310(6) Uani 1 1 d . . . . .
F14 F 0.6289(3) 0.78433(14) 0.28491(9) 0.0354(6) Uani 1 1 d . . . . .
F7 F 0.6759(5) 0.5282(2) 0.27522(13) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
F13 F 0.6860(3) 0.89418(15) 0.30337(10) 0.0426(7) Uani 1 1 d . . . . .
F3 F 0.4116(5) 0.5293(3) 0.2769(2) 0.0403(5) Uani 0.797(2) 1 d D . P A 1
F5 F 0.5134(4) 0.52206(18) 0.39437(10) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
F12 F 0.4556(3) 0.89387(15) 0.25398(9) 0.0399(7) Uani 1 1 d . . . . .
F11 F 0.2793(3) 0.88720(16) 0.29270(9) 0.0404(7) Uani 1 1 d . . . . .
N1 N 0.3202(3) 0.67782(16) 0.41125(9) 0.0138(6) Uani 1 1 d . . . . .
F8 F 0.7565(4) 0.62307(19) 0.30675(11) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
F2 F 0.3618(3) 0.6398(2) 0.29566(14) 0.0403(5) Uani 0.797(2) 1 d D . P A 1
F6 F 0.7060(3) 0.52229(17) 0.36836(11) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
F1 F 0.3264(3) 0.55117(19) 0.33983(13) 0.0403(5) Uani 0.797(2) 1 d D . P A 1
F9 F 0.6019(3) 0.63827(17) 0.26112(10) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
C21 C 0.4766(4) 0.8519(2) 0.32681(13) 0.0183(8) Uani 1 1 d . . . . .
C17 C 0.5467(4) 0.5882(2) 0.32897(13) 0.0191(8) Uani 1 1 d D . . . .
C16 C 0.4774(4) 0.8005(2) 0.44161(13) 0.0207(8) Uani 1 1 d . . . . .
H16A H 0.555260 0.830973 0.435999 0.025 Uiso 1 1 calc R U . . .
H16B H 0.400176 0.832879 0.440663 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0634(4) 0.5554(2) 0.45135(14) 0.0236(9) Uani 1 1 d . . . . .
H7 H 0.052474 0.514815 0.470247 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1977(3) 0.6467(2) 0.41823(11) 0.0149(7) Uani 1 1 d . . . . .
C22 C 0.4667(4) 0.9258(2) 0.35144(15) 0.0266(9) Uani 1 1 d . . . . .
C13 C 0.6037(4) 0.6785(2) 0.43757(13) 0.0207(8) Uani 1 1 d . . . . .
H13A H 0.597132 0.624331 0.438968 0.025 Uiso 1 1 calc R U . . .
H13B H 0.691107 0.690479 0.426156 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6208(5) 0.8349(2) 0.31577(15) 0.0295(10) Uani 1 1 d . . . . .
C2 C 0.1061(4) 0.7399(2) 0.36491(13) 0.0210(8) Uani 1 1 d . . . . .
H2 H 0.194408 0.736467 0.351517 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0292(4) 0.6400(2) 0.40055(14) 0.0216(8) Uani 1 1 d . . . . .
H5 H -0.103007 0.657297 0.385185 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1862(4) 0.5876(2) 0.44725(12) 0.0177(7) Uani 1 1 d . . . . .
C10 C 0.2997(4) 0.5604(2) 0.47379(13) 0.0211(8) Uani 1 1 d . . . . .
H10 H 0.380659 0.583031 0.461810 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4882(5) 0.7661(2) 0.48610(13) 0.0255(9) Uani 1 1 d . . . . .
H15A H 0.510938 0.803825 0.507819 0.031 Uiso 1 1 calc R U . . .
H15B H 0.404611 0.743238 0.494483 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0905(4) 0.6740(2) 0.39457(11) 0.0172(8) Uani 1 1 d . . . . .
C20 C 0.5834(7) 0.5208(3) 0.35748(19) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
C11 C 0.3157(5) 0.4770(2) 0.47188(15) 0.0303(10) Uani 1 1 d . . . . .
H11A H 0.239560 0.453417 0.484902 0.045 Uiso 1 1 calc R U . . .
H11B H 0.394068 0.462647 0.487790 0.045 Uiso 1 1 calc R U . . .
H11C H 0.323753 0.461411 0.441725 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4079(6) 0.5754(4) 0.3104(2) 0.0403(5) Uani 0.797(2) 1 d D . P A 1
C3 C 0.1025(5) 0.8106(2) 0.39144(15) 0.0301(10) Uani 1 1 d . . . . .
H3A H 0.017157 0.815480 0.405249 0.045 Uiso 1 1 calc R U . . .
H3B H 0.117560 0.852750 0.372438 0.045 Uiso 1 1 calc R U . . .
H3C H 0.170266 0.808929 0.413635 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0423(4) 0.5813(2) 0.42852(14) 0.0246(9) Uani 1 1 d . . . . .
H6 H -0.124854 0.558665 0.432065 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6468(6) 0.5952(3) 0.29161(19) 0.0333(3) Uani 0.797(2) 1 d D . P A 1
C12 C 0.2858(5) 0.5859(2) 0.52087(13) 0.0277(9) Uani 1 1 d . . . . .
H12A H 0.281529 0.639564 0.521804 0.042 Uiso 1 1 calc R U . . .
H12B H 0.360974 0.568967 0.537581 0.042 Uiso 1 1 calc R U . . .
H12C H 0.206054 0.565249 0.533225 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3946(5) 0.8555(2) 0.28455(14) 0.0278(9) Uani 1 1 d . . . . .
C14 C 0.5943(5) 0.7085(2) 0.48345(14) 0.0279(9) Uani 1 1 d . . . . .
H14A H 0.574692 0.667915 0.503695 0.033 Uiso 1 1 calc R U . . .
H14B H 0.678576 0.730411 0.491933 0.033 Uiso 1 1 calc R U . . .
C1 C 0.0070(5) 0.7426(3) 0.32816(15) 0.0349(11) Uani 1 1 d . . . . .
H1A H 0.007141 0.695651 0.312755 0.052 Uiso 1 1 calc R U . . .
H1B H 0.030229 0.782158 0.308139 0.052 Uiso 1 1 calc R U . . .
H1C H -0.079772 0.751841 0.340024 0.052 Uiso 1 1 calc R U . . .
F5A F 0.4008(12) 0.5233(7) 0.3700(4) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
C20A C 0.5324(18) 0.5196(9) 0.3574(5) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
F6A F 0.5894(15) 0.5201(7) 0.3938(4) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
F4A F 0.5387(19) 0.4570(10) 0.3373(8) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
F7A F 0.7671(13) 0.5535(7) 0.3323(4) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
F8A F 0.7297(14) 0.6441(6) 0.2910(4) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
C19A C 0.6745(16) 0.5814(9) 0.3025(5) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
F9A F 0.664(2) 0.5390(8) 0.2684(5) 0.0333(3) Uani 0.203(2) 1 d D . P A 2
C18A C 0.4316(16) 0.5954(10) 0.2973(6) 0.0403(5) Uani 0.203(2) 1 d D . P A 2
F3A F 0.394(2) 0.5322(12) 0.2796(9) 0.0403(5) Uani 0.203(2) 1 d D . P A 2
F1A F 0.3297(13) 0.6310(8) 0.3140(5) 0.0403(5) Uani 0.203(2) 1 d D . P A 2
F2A F 0.4768(12) 0.6430(7) 0.2651(4) 0.0403(5) Uani 0.203(2) 1 d D . P A 2


_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 O1 1.934(3) . ?
W1 O2 1.957(3) . ?
W1 N1 1.723(3) . ?
W1 C16 2.158(4) . ?
W1 C13 2.160(4) . ?
O1 C21 1.372(5) . ?
O2 C17 1.373(5) . ?
F17 C22 1.319(5) . ?
F15 C24 1.346(5) . ?
F18 C22 1.341(5) . ?
F16 C22 1.338(5) . ?
F4 C20 1.320(6) . ?
F10 C23 1.317(5) . ?
F14 C24 1.330(5) . ?
F7 C19 1.356(7) . ?
F13 C24 1.328(5) . ?
F3 C18 1.334(7) . ?
F5 C20 1.351(7) . ?
F12 C23 1.334(5) . ?
F11 C23 1.343(5) . ?
N1 C9 1.397(5) . ?
F8 C19 1.323(7) . ?
F2 C18 1.344(8) . ?
F6 C20 1.305(8) . ?
F1 C18 1.316(8) . ?
F9 C19 1.312(7) . ?
C21 C22 1.551(6) . ?
C21 C24 1.553(6) . ?
C21 C23 1.559(6) . ?
C17 C20 1.559(7) . ?
C17 C18 1.557(7) . ?
C17 C19 1.554(7) . ?
C17 C20A 1.537(15) . ?
C17 C19A 1.554(15) . ?
C17 C18A 1.544(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.519(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(6) . ?
C7 C6 1.380(6) . ?
C9 C8 1.409(5) . ?
C9 C4 1.414(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(6) . ?
C2 H2 1.0000 . ?
C2 C4 1.520(6) . ?
C2 C3 1.529(6) . ?
C2 C1 1.529(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(6) . ?
C5 C6 1.383(6) . ?
C8 C10 1.512(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(5) . ?
C10 C12 1.537(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.516(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
F5A C20A 1.410(17) . ?
C20A F6A 1.271(17) . ?
C20A F4A 1.300(16) . ?
F7A C19A 1.420(17) . ?
F8A C19A 1.325(16) . ?
C19A F9A 1.315(18) . ?
C18A F3A 1.332(16) . ?
C18A F1A 1.336(18) . ?
C18A F2A 1.399(19) . ?

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
O1 W1 O2 97.82(11) . . ?
O1 W1 C16 88.09(14) . . ?
O1 W1 C13 142.47(14) . . ?
O2 W1 C16 146.35(14) . . ?
O2 W1 C13 82.45(14) . . ?
N1 W1 O1 112.63(13) . . ?
N1 W1 O2 111.13(12) . . ?
N1 W1 C16 96.67(15) . . ?
N1 W1 C13 101.89(15) . . ?
C16 W1 C13 73.29(15) . . ?
C21 O1 W1 147.3(3) . . ?
C17 O2 W1 146.1(2) . . ?
C9 N1 W1 168.5(3) . . ?
O1 C21 C22 110.6(3) . . ?
O1 C21 C24 109.2(3) . . ?
O1 C21 C23 107.0(3) . . ?
C22 C21 C24 110.1(3) . . ?
C22 C21 C23 110.0(3) . . ?
C24 C21 C23 109.9(3) . . ?
O2 C17 C20 110.0(3) . . ?
O2 C17 C18 111.8(4) . . ?
O2 C17 C19 107.6(4) . . ?
O2 C17 C20A 112.2(7) . . ?
O2 C17 C19A 108.2(7) . . ?
O2 C17 C18A 108.1(7) . . ?
C18 C17 C20 108.3(4) . . ?
C19 C17 C20 109.1(4) . . ?
C19 C17 C18 110.1(4) . . ?
C20A C17 C19A 108.5(9) . . ?
C20A C17 C18A 111.1(10) . . ?
C18A C17 C19A 108.7(10) . . ?
W1 C16 H16A 109.4 . . ?
W1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 W1 111.3(3) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
N1 C9 C8 119.0(3) . . ?
N1 C9 C4 118.7(3) . . ?
C8 C9 C4 122.3(3) . . ?
F17 C22 F18 108.2(4) . . ?
F17 C22 F16 108.4(4) . . ?
F17 C22 C21 111.0(3) . . ?
F18 C22 C21 111.3(4) . . ?
F16 C22 F18 107.9(3) . . ?
F16 C22 C21 109.8(3) . . ?
W1 C13 H13A 108.2 . . ?
W1 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 W1 116.5(3) . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
F15 C24 C21 108.6(3) . . ?
F14 C24 F15 107.8(4) . . ?
F14 C24 C21 110.9(4) . . ?
F13 C24 F15 108.0(4) . . ?
F13 C24 F14 108.9(4) . . ?
F13 C24 C21 112.5(4) . . ?
C4 C2 H2 107.3 . . ?
C4 C2 C3 109.7(3) . . ?
C4 C2 C1 113.9(4) . . ?
C3 C2 H2 107.3 . . ?
C1 C2 H2 107.3 . . ?
C1 C2 C3 110.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C7 C8 C9 117.1(4) . . ?
C7 C8 C10 120.7(3) . . ?
C9 C8 C10 122.2(3) . . ?
C8 C10 H10 107.8 . . ?
C8 C10 C11 112.8(4) . . ?
C8 C10 C12 110.2(3) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.3(3) . . ?
C12 C10 H10 107.8 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C14 C15 C16 106.8(3) . . ?
C14 C15 H15A 110.4 . . ?
C14 C15 H15B 110.4 . . ?
C9 C4 C2 120.5(3) . . ?
C5 C4 C9 117.7(4) . . ?
C5 C4 C2 121.7(4) . . ?
F4 C20 F5 107.7(5) . . ?
F4 C20 C17 112.4(5) . . ?
F5 C20 C17 109.7(5) . . ?
F6 C20 F4 108.4(5) . . ?
F6 C20 F5 107.2(5) . . ?
F6 C20 C17 111.3(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F3 C18 F2 107.2(6) . . ?
F3 C18 C17 110.9(5) . . ?
F2 C18 C17 108.6(5) . . ?
F1 C18 F3 110.2(6) . . ?
F1 C18 F2 107.6(5) . . ?
F1 C18 C17 112.2(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
F7 C19 C17 110.6(5) . . ?
F8 C19 F7 106.8(5) . . ?
F8 C19 C17 109.4(4) . . ?
F9 C19 F7 110.3(5) . . ?
F9 C19 F8 109.1(5) . . ?
F9 C19 C17 110.6(5) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F10 C23 F12 108.3(4) . . ?
F10 C23 F11 107.5(4) . . ?
F10 C23 C21 111.0(3) . . ?
F12 C23 F11 108.8(3) . . ?
F12 C23 C21 111.3(4) . . ?
F11 C23 C21 109.7(3) . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 C13 110.1(3) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F5A C20A C17 102.2(11) . . ?
F6A C20A C17 117.2(14) . . ?
F6A C20A F5A 101.3(14) . . ?
F6A C20A F4A 114.1(17) . . ?
F4A C20A C17 115.7(16) . . ?
F4A C20A F5A 102.9(15) . . ?
F7A C19A C17 104.7(11) . . ?
F8A C19A C17 115.8(12) . . ?
F8A C19A F7A 101.4(14) . . ?
F9A C19A C17 113.5(14) . . ?
F9A C19A F7A 111.7(14) . . ?
F9A C19A F8A 109.0(15) . . ?
F3A C18A C17 114.2(16) . . ?
F3A C18A F1A 110.5(16) . . ?
F3A C18A F2A 109.9(19) . . ?
F1A C18A C17 113.4(14) . . ?
F1A C18A F2A 103.6(15) . . ?
F2A C18A C17 104.5(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 C21 C22 -93.6(5) . . . . ?
W1 O1 C21 C24 27.8(6) . . . . ?
W1 O1 C21 C23 146.6(4) . . . . ?
W1 O2 C17 C20 -86.6(5) . . . . ?
W1 O2 C17 C18 33.7(7) . . . . ?
W1 O2 C17 C19 154.7(4) . . . . ?
W1 O2 C17 C20A -65.8(9) . . . . ?
W1 O2 C17 C19A 174.5(7) . . . . ?
W1 O2 C17 C18A 57.0(10) . . . . ?
W1 N1 C9 C8 142.5(12) . . . . ?
W1 N1 C9 C4 -35.0(15) . . . . ?
W1 C16 C15 C14 50.3(4) . . . . ?
W1 C13 C14 C15 -4.5(5) . . . . ?
O1 W1 N1 C9 40.5(13) . . . . ?
O1 C21 C22 F17 -40.1(5) . . . . ?
O1 C21 C22 F18 -160.8(3) . . . . ?
O1 C21 C22 F16 79.8(4) . . . . ?
O1 C21 C24 F15 -42.3(4) . . . . ?
O1 C21 C24 F14 76.0(4) . . . . ?
O1 C21 C24 F13 -161.8(4) . . . . ?
O1 C21 C23 F10 -42.2(5) . . . . ?
O1 C21 C23 F12 -163.0(3) . . . . ?
O1 C21 C23 F11 76.5(4) . . . . ?
O2 W1 N1 C9 -68.1(13) . . . . ?
O2 C17 C20 F4 170.2(5) . . . . ?
O2 C17 C20 F5 50.5(6) . . . . ?
O2 C17 C20 F6 -67.9(5) . . . . ?
O2 C17 C18 F3 160.0(6) . . . . ?
O2 C17 C18 F2 42.5(6) . . . . ?
O2 C17 C18 F1 -76.3(6) . . . . ?
O2 C17 C19 F7 160.6(4) . . . . ?
O2 C17 C19 F8 43.2(6) . . . . ?
O2 C17 C19 F9 -77.0(5) . . . . ?
O2 C17 C20A F5A 75.7(11) . . . . ?
O2 C17 C20A F6A -34.1(17) . . . . ?
O2 C17 C20A F4A -173.4(14) . . . . ?
O2 C17 C19A F7A 79.8(11) . . . . ?
O2 C17 C19A F8A -30.9(16) . . . . ?
O2 C17 C19A F9A -158.1(11) . . . . ?
O2 C17 C18A F3A -164.2(17) . . . . ?
O2 C17 C18A F1A -36.4(17) . . . . ?
O2 C17 C18A F2A 75.7(12) . . . . ?
N1 C9 C8 C7 -176.3(3) . . . . ?
N1 C9 C8 C10 4.9(5) . . . . ?
N1 C9 C4 C2 -4.9(5) . . . . ?
N1 C9 C4 C5 177.1(3) . . . . ?
C16 W1 N1 C9 131.3(13) . . . . ?
C16 C15 C14 C13 -28.1(5) . . . . ?
C7 C8 C10 C11 49.6(5) . . . . ?
C7 C8 C10 C12 -74.2(5) . . . . ?
C9 C8 C10 C11 -131.8(4) . . . . ?
C9 C8 C10 C12 104.5(4) . . . . ?
C22 C21 C24 F15 79.3(4) . . . . ?
C22 C21 C24 F14 -162.4(3) . . . . ?
C22 C21 C24 F13 -40.2(5) . . . . ?
C22 C21 C23 F10 -162.4(3) . . . . ?
C22 C21 C23 F12 76.8(4) . . . . ?
C22 C21 C23 F11 -43.7(4) . . . . ?
C13 W1 N1 C9 -154.5(13) . . . . ?
C24 C21 C22 F17 -160.9(3) . . . . ?
C24 C21 C22 F18 78.5(4) . . . . ?
C24 C21 C22 F16 -41.0(5) . . . . ?
C24 C21 C23 F10 76.2(4) . . . . ?
C24 C21 C23 F12 -44.6(5) . . . . ?
C24 C21 C23 F11 -165.1(3) . . . . ?
C8 C7 C6 C5 0.5(6) . . . . ?
C8 C9 C4 C2 177.6(3) . . . . ?
C8 C9 C4 C5 -0.4(5) . . . . ?
C4 C9 C8 C7 1.1(5) . . . . ?
C4 C9 C8 C10 -177.6(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C20 C17 C18 F3 -78.7(7) . . . . ?
C20 C17 C18 F2 163.8(5) . . . . ?
C20 C17 C18 F1 45.0(6) . . . . ?
C20 C17 C19 F7 41.2(6) . . . . ?
C20 C17 C19 F8 -76.1(5) . . . . ?
C20 C17 C19 F9 163.7(4) . . . . ?
C18 C17 C20 F4 47.8(6) . . . . ?
C18 C17 C20 F5 -71.9(5) . . . . ?
C18 C17 C20 F6 169.7(4) . . . . ?
C18 C17 C19 F7 -77.4(6) . . . . ?
C18 C17 C19 F8 165.2(5) . . . . ?
C18 C17 C19 F9 45.0(6) . . . . ?
C3 C2 C4 C9 -80.4(4) . . . . ?
C3 C2 C4 C5 97.5(4) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C6 C7 C8 C10 177.6(4) . . . . ?
C6 C5 C4 C9 -0.3(6) . . . . ?
C6 C5 C4 C2 -178.3(4) . . . . ?
C19 C17 C20 F4 -72.0(6) . . . . ?
C19 C17 C20 F5 168.3(4) . . . . ?
C19 C17 C20 F6 49.9(5) . . . . ?
C19 C17 C18 F3 40.5(8) . . . . ?
C19 C17 C18 F2 -77.0(6) . . . . ?
C19 C17 C18 F1 164.2(5) . . . . ?
C23 C21 C22 F17 77.9(4) . . . . ?
C23 C21 C22 F18 -42.8(5) . . . . ?
C23 C21 C22 F16 -162.3(3) . . . . ?
C23 C21 C24 F15 -159.4(3) . . . . ?
C23 C21 C24 F14 -41.1(5) . . . . ?
C23 C21 C24 F13 81.1(4) . . . . ?
C1 C2 C4 C9 154.6(4) . . . . ?
C1 C2 C4 C5 -27.5(5) . . . . ?
C20A C17 C19A F7A -42.1(14) . . . . ?
C20A C17 C19A F8A -152.8(14) . . . . ?
C20A C17 C19A F9A 79.9(15) . . . . ?
C20A C17 C18A F3A -41(2) . . . . ?
C20A C17 C18A F1A 87.0(16) . . . . ?
C20A C17 C18A F2A -160.9(11) . . . . ?
C19A C17 C20A F5A -164.9(11) . . . . ?
C19A C17 C20A F6A 85.4(16) . . . . ?
C19A C17 C20A F4A -53.9(18) . . . . ?
C19A C17 C18A F3A 79(2) . . . . ?
C19A C17 C18A F1A -153.6(14) . . . . ?
C19A C17 C18A F2A -41.5(14) . . . . ?
C18A C17 C20A F5A -45.4(14) . . . . ?
C18A C17 C20A F6A -155.2(15) . . . . ?
C18A C17 C20A F4A 65.5(18) . . . . ?
C18A C17 C19A F7A -163.1(11) . . . . ?
C18A C17 C19A F8A 86.2(16) . . . . ?
C18A C17 C19A F9A -41.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rrs284mm_a
_database_code_depnum_ccdc_archive 'CCDC 2480801'
loop_
_audit_author_name
_audit_author_address
'Veronica Carta'
;UC Riverside
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_rrs284mm_a          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02257 Ang.
RESPONSE: see _publ_section_exptl_refinement
;
_vrf_PLAT971_rrs284mm_a          
;
PROBLEM: Check Calcd Resid. Dens. 2.28Ang From C40A 2.78 eA-3
RESPONSE: see _publ_section_exptl_refinement
;
_vrf_PLAT972_rrs284mm_a          
;
PROBLEM: Check Calcd Resid. Dens. 1.58Ang From C31A -3.09 eA-3
RESPONSE: see _publ_section_exptl_refinement
;
_vrf_PLAT976_rrs284mm_a          
;
PROBLEM: Check Calcd Resid. Dens. 0.78Ang From C3A . -1.83 eA-3
RESPONSE: see _publ_section_exptl_refinement
;
# end Validation Reply Form
_audit_creation_date             2025-08-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
milanm@ucr.edu
veronicc@ucr.edu
rrs@mit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H68 F9 N5 O W2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H73 F9 N5 O1.50 W2'
_chemical_formula_weight         1402.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   20.8163(6)
_cell_length_b                   13.7960(4)
_cell_length_c                   39.1164(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11233.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.04
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    8.095
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1640 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.7984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5576
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 'slow cooling of diethyl ether'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            193781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.178
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20091
_reflns_number_total             21316
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.052
_refine_diff_density_min         -3.561
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.242(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         21316
_refine_ls_number_restraints     1513
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+186.8509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.758(18)
 0.242(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C61-C62 \\sim C57-C58 \\sim C60-C59 \\sim C64-C63
 with sigma of 0.02
 O2-C58 \\sim O2-C59 \\sim O3-C62 \\sim O3-C63
 with sigma of 0.02
 F4A-C55A \\sim F4B-C55B
 with sigma of 0.02
 F3A-C54A \\sim F3B-C54B
 with sigma of 0.02
 F2A-C54A \\sim F2B-C54B
 with sigma of 0.02
 F2A-C53A \\sim F2B-C53A
 with sigma of 0.04
 F9A-C53A \\sim F9B-C53A
 with sigma of 0.04
 C53A-F6A \\sim C53A-F6B
 with sigma of 0.04
 F1A-C54A \\sim F1B-C54B
 with sigma of 0.02
 F5A-C55A \\sim F5B-C55B
 with sigma of 0.02
 F5A-C53A \\sim F5B-C53A
 with sigma of 0.04
 F9A-F7A \\sim F9B-F7B
 with sigma of 0.04
 C54A-C53A \\sim C54B-C53A
 with sigma of 0.02
 F8A-F7A \\sim F8B-F7B
 with sigma of 0.04
 C56A-F9A \\sim C56B-F9B
 with sigma of 0.02
 C56A-C53A \\sim C56B-C53A
 with sigma of 0.02
 C56A-F8A \\sim C56B-F8B
 with sigma of 0.02
 C56A-F7A \\sim C56B-F7B
 with sigma of 0.02
 F2A-F1A \\sim F2B-F1B
 with sigma of 0.04
 F1A-C53A \\sim F1B-C53A
 with sigma of 0.04
 F5A-F6A \\sim F5B-F6B
 with sigma of 0.04
 C53A-C55A \\sim C53A-C55B
 with sigma of 0.02
 F6A-C55A \\sim F6B-C55B
 with sigma of 0.02
 F9A-F8A \\sim F9B-F8B
 with sigma of 0.04
 C53A-F8A \\sim C53A-F8B
 with sigma of 0.04
 C53A-F7A \\sim C53A-F7B
 with sigma of 0.04
 F3A-F2A \\sim F3B-F2B
 with sigma of 0.04
 F3A-F1A \\sim F3B-F1B
 with sigma of 0.04
 F3A-C53A \\sim F3B-C53A
 with sigma of 0.04
 F4A-F5A \\sim F4B-F5B
 with sigma of 0.04
 F4A-C53A \\sim F4B-C53A
 with sigma of 0.04
 F4A-F6A \\sim F4B-F6B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C64) = Uanis(C63) = Uanis(O3) = Uanis(C62) = Uanis(C57) =
Uanis(C58) = Uanis(O2) = Uanis(C59) = Uanis(C60)
Uanis(F5A) = Uanis(F6A) = Uanis(C55A) = Uanis(F4B) = Uanis(F6B) = Uanis(C55B) =
Uanis(F4A) = Uanis(F5B)
Uanis(F3B) = Uanis(F3A) = Uanis(C54B) = Uanis(C54A) = Uanis(F1B) = Uanis(F1A) =
Uanis(F2A) = Uanis(F2B)
Uanis(F4A) = Uanis(F5A) = Uanis(F6A) = Uanis(C55A) = Uanis(F4B) = Uanis(F5B) =
Uanis(F6B) = Uanis(C55B)
Uanis(F8A) = Uanis(F9B) = Uanis(F8B) = Uanis(F9A) = Uanis(F7A) = Uanis(F7B) =
Uanis(C56B) = Uanis(C56A)
Uanis(C20A) = Uanis(C21A) = Uanis(C19A) = Uanis(C22A) = Uanis(C23A)
Uanis(N5) = Uanis(C56) = Uanis(C55) = Uanis(C54) = Uanis(C53) = Uanis(C52)
Uanis(N5A) = Uanis(C48A) = Uanis(C49A) = Uanis(C50A) = Uanis(C51A) = Uanis(C52A)
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) =
Uanis(C6) = Uanis(C8) = Uanis(C7) = Uanis(C9) = Uanis(C11) = Uanis(C10)
Uanis(N3) = Uanis(C28)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(1)
 Sof(O2)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=
 Sof(F9B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=FVAR(2)
7.a Riding coordinates:
 C61(H61A,H61B,H61C), C64(H64A,H64B,H64C)
7.b Ternary CH refined with riding coordinates:
 N1A(H1A), C9A(H9A), C21A(H21A), C26A(H26A), C33A(H33A), C38A(H38A),
 C45A(H45A), N1(H1), C9(H9), C21(H21), C30(H30), C37(H37), C42(H42), C49(H49)
7.c Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15(H15C,H15D), C58(H58A,H58B), C59(H59A,H59B), C62(H62A,
 H62B), C63(H63A,H63B)
7.d Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C17A(H17A), C18A(H18A), C19A(H19A), C29A(H29A),
 C30A(H30A), C31A(H31A), C41A(H41A), C42A(H42A), C43A(H43A), C48A(H48A),
 C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A), C5(H5), C6(H6), C7(H7),
 C17(H17), C18(H18), C19(H19), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46),
  C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
7.e Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11C), C16A(H16A,
 H16B,H16C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C27A(H27A,H27B,H27C),
 C28A(H28A,H28B,H28C), C34A(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C39A(H39A,
 H39B,H39C), C40A(H40A,H40B,H40C), C46A(H46A,H46B,H46C), C47A(H47A,H47B,H47C),
 C4(H4A,H4B,H4C), C10(H10D,H10E,H10F), C11(H11D,H11E,H11F), C16(H16D,H16E,H16F),
  C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C31(H31B,H31C,H31D), C32(H32A,H32B,
 H32C), C38(H38B,H38C,H38D), C39(H39D,H39E,H39F), C43(H43B,H43C,H43D), C44(H44A,
 H44B,H44C), C50(H50B,H50C,H50D), C51(H51B,H51C,H51D), C57(H57A,H57B,H57C),
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1A W 0.67494(3) 0.45628(5) 0.38099(2) 0.01685(14) Uani 1 1 d . . . . .
W2A W 0.56153(3) 0.52421(5) 0.34336(2) 0.01649(14) Uani 1 1 d . . . . .
O1A O 0.6930(6) 0.4575(8) 0.4304(3) 0.026(2) Uani 1 1 d . . . . .
N1A N 0.5833(6) 0.5418(9) 0.3965(3) 0.017(2) Uani 1 1 d . . . . .
H1A H 0.553590 0.511783 0.413545 0.020 Uiso 1 1 calc R U . . .
N2A N 0.6152(6) 0.3830(10) 0.3585(4) 0.019(2) Uani 1 1 d . . . . .
N3A N 0.7510(6) 0.4238(10) 0.3653(3) 0.022(3) Uani 1 1 d . . . . .
N4A N 0.5141(6) 0.6234(9) 0.3298(3) 0.020(3) Uani 1 1 d . . . . .
N5A N 0.4766(7) 0.4475(10) 0.3683(4) 0.0247(14) Uani 1 1 d . . . . .
C1A C 0.6134(7) 0.6331(12) 0.4051(4) 0.021(3) Uani 1 1 d . . . . .
C2A C 0.6618(7) 0.6548(10) 0.3806(4) 0.018(2) Uani 1 1 d . . . . .
C3A C 0.6646(7) 0.5837(11) 0.3517(4) 0.020(3) Uani 1 1 d . . . . .
C4A C 0.7108(8) 0.6103(12) 0.3233(4) 0.022(3) Uani 1 1 d . . . . .
H4AA H 0.723686 0.551505 0.311072 0.033 Uiso 1 1 calc R U . . .
H4AB H 0.748836 0.641504 0.333143 0.033 Uiso 1 1 calc R U . . .
H4AC H 0.689672 0.655028 0.307457 0.033 Uiso 1 1 calc R U . . .
C5A C 0.7003(8) 0.7338(12) 0.3853(5) 0.028(3) Uani 1 1 d . . . . .
H5A H 0.733244 0.748390 0.369327 0.034 Uiso 1 1 calc R U . . .
C6A C 0.6906(9) 0.7930(13) 0.4139(5) 0.033(4) Uani 1 1 d . . . . .
H6A H 0.718462 0.846379 0.417881 0.039 Uiso 1 1 calc R U . . .
C7A C 0.6403(9) 0.7743(13) 0.4365(5) 0.031(3) Uani 1 1 d . . . . .
H7A H 0.632793 0.817473 0.454999 0.037 Uiso 1 1 calc R U . . .
C8A C 0.6009(8) 0.6936(13) 0.4325(5) 0.027(3) Uani 1 1 d . . . . .
C9A C 0.5439(8) 0.6788(12) 0.4557(5) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.534378 0.607845 0.456883 0.034 Uiso 1 1 calc R U . . .
C10A C 0.5529(10) 0.7169(14) 0.4923(5) 0.038(4) Uani 1 1 d . . . . .
H10A H 0.591489 0.687950 0.502291 0.057 Uiso 1 1 calc R U . . .
H10B H 0.515325 0.699506 0.506083 0.057 Uiso 1 1 calc R U . . .
H10C H 0.557473 0.787583 0.491739 0.057 Uiso 1 1 calc R U . . .
C11A C 0.4847(9) 0.7312(17) 0.4399(5) 0.045(5) Uani 1 1 d . . . . .
H11A H 0.491177 0.801449 0.441086 0.068 Uiso 1 1 calc R U . . .
H11B H 0.446029 0.713612 0.452783 0.068 Uiso 1 1 calc R U . . .
H11C H 0.479752 0.711394 0.416025 0.068 Uiso 1 1 calc R U . . .
C12A C 0.6074(7) 0.3049(11) 0.3355(4) 0.019(3) Uani 1 1 d . . . . .
C13A C 0.5732(7) 0.3225(12) 0.3056(4) 0.021(3) Uani 1 1 d . . . . .
C14A C 0.5507(8) 0.4245(12) 0.2992(4) 0.023(3) Uani 1 1 d . . . . .
C15A C 0.5993(8) 0.4930(12) 0.2934(4) 0.021(3) Uani 1 1 d . . . . .
H15A H 0.590521 0.541826 0.275423 0.025 Uiso 1 1 calc R U . . .
H15B H 0.643771 0.467545 0.292591 0.025 Uiso 1 1 calc R U . . .
C16A C 0.4899(8) 0.4307(14) 0.2769(4) 0.029(4) Uani 1 1 d . . . . .
H16A H 0.478665 0.498917 0.273240 0.043 Uiso 1 1 calc R U . . .
H16B H 0.454363 0.397738 0.288509 0.043 Uiso 1 1 calc R U . . .
H16C H 0.498028 0.399513 0.254842 0.043 Uiso 1 1 calc R U . . .
C17A C 0.5644(8) 0.2469(12) 0.2819(5) 0.024(3) Uani 1 1 d . . . . .
H17A H 0.541160 0.258271 0.261355 0.029 Uiso 1 1 calc R U . . .
C18A C 0.5894(8) 0.1563(12) 0.2885(4) 0.024(3) Uani 1 1 d . . . . .
H18A H 0.585280 0.106110 0.271983 0.029 Uiso 1 1 calc R U . . .
C19A C 0.6207(8) 0.1385(13) 0.3191(5) 0.0273(15) Uani 1 1 d . . . . .
H19A H 0.637716 0.075661 0.323281 0.033 Uiso 1 1 calc R U . . .
C20A C 0.6279(8) 0.2090(12) 0.3436(5) 0.0273(15) Uani 1 1 d . . . . .
C21A C 0.6521(8) 0.1843(12) 0.3795(5) 0.0273(15) Uani 1 1 d . . . . .
H21A H 0.668600 0.245129 0.390287 0.033 Uiso 1 1 calc R U . . .
C22A C 0.7057(8) 0.1096(12) 0.3800(5) 0.0273(15) Uani 1 1 d . . . . .
H22A H 0.718293 0.096559 0.403707 0.041 Uiso 1 1 calc R U . . .
H22B H 0.742688 0.134522 0.367293 0.041 Uiso 1 1 calc R U . . .
H22C H 0.690544 0.049483 0.369355 0.041 Uiso 1 1 calc R U . . .
C23A C 0.5943(8) 0.1488(13) 0.4005(5) 0.0273(15) Uani 1 1 d . . . . .
H23A H 0.573281 0.095265 0.388413 0.041 Uiso 1 1 calc R U . . .
H23B H 0.563753 0.202152 0.403478 0.041 Uiso 1 1 calc R U . . .
H23C H 0.609068 0.126376 0.422920 0.041 Uiso 1 1 calc R U . . .
C24A C 0.8142(7) 0.4104(12) 0.3538(4) 0.021(3) Uani 1 1 d . . . . .
C25A C 0.8282(8) 0.3445(11) 0.3274(4) 0.022(3) Uani 1 1 d . . . . .
C26A C 0.7744(8) 0.2853(12) 0.3107(4) 0.026(3) Uani 1 1 d . . . . .
H26A H 0.737687 0.281825 0.327104 0.031 Uiso 1 1 calc R U . . .
C27A C 0.7941(8) 0.1820(13) 0.3017(5) 0.032(4) Uani 1 1 d . . . . .
H27A H 0.826455 0.183330 0.283536 0.048 Uiso 1 1 calc R U . . .
H27B H 0.756357 0.145755 0.293862 0.048 Uiso 1 1 calc R U . . .
H27C H 0.812078 0.150322 0.322004 0.048 Uiso 1 1 calc R U . . .
C28A C 0.7514(10) 0.3401(15) 0.2787(5) 0.039(4) Uani 1 1 d . . . . .
H28A H 0.740300 0.406842 0.284883 0.058 Uiso 1 1 calc R U . . .
H28B H 0.713489 0.307634 0.269200 0.058 Uiso 1 1 calc R U . . .
H28C H 0.785753 0.340727 0.261538 0.058 Uiso 1 1 calc R U . . .
C29A C 0.8919(9) 0.3337(13) 0.3164(5) 0.032(4) Uani 1 1 d . . . . .
H29A H 0.901904 0.289196 0.298614 0.038 Uiso 1 1 calc R U . . .
C30A C 0.9399(9) 0.3879(13) 0.3313(5) 0.033(4) Uani 1 1 d . . . . .
H30A H 0.982656 0.380479 0.323212 0.039 Uiso 1 1 calc R U . . .
C31A C 0.9285(8) 0.4527(13) 0.3577(5) 0.028(3) Uani 1 1 d . . . . .
H31A H 0.962583 0.487358 0.368261 0.033 Uiso 1 1 calc R U . . .
C32A C 0.8624(7) 0.4653(12) 0.3685(4) 0.023(3) Uani 1 1 d . . . . .
C33A C 0.8547(9) 0.5396(14) 0.3974(5) 0.031(3) Uani 1 1 d . . . . .
H33A H 0.808647 0.537066 0.404618 0.038 Uiso 1 1 calc R U . . .
C34A C 0.8668(8) 0.6422(12) 0.3841(5) 0.030(3) Uani 1 1 d . . . . .
H34A H 0.912693 0.650386 0.379202 0.044 Uiso 1 1 calc R U . . .
H34B H 0.853509 0.689438 0.401387 0.044 Uiso 1 1 calc R U . . .
H34C H 0.842055 0.652606 0.363074 0.044 Uiso 1 1 calc R U . . .
C35A C 0.8941(9) 0.5178(14) 0.4286(5) 0.037(4) Uani 1 1 d . . . . .
H35A H 0.937356 0.544779 0.425718 0.055 Uiso 1 1 calc R U . . .
H35B H 0.897097 0.447409 0.431673 0.055 Uiso 1 1 calc R U . . .
H35C H 0.873745 0.546851 0.448682 0.055 Uiso 1 1 calc R U . . .
C36A C 0.4789(8) 0.7016(11) 0.3163(4) 0.019(3) Uani 1 1 d . . . . .
C37A C 0.5103(7) 0.7929(11) 0.3135(4) 0.017(3) Uani 1 1 d . . . . .
C38A C 0.5776(7) 0.8092(12) 0.3248(4) 0.023(3) Uani 1 1 d . . . . .
H38A H 0.595561 0.745718 0.332684 0.027 Uiso 1 1 calc R U . . .
C39A C 0.6206(8) 0.8477(13) 0.2957(5) 0.030(4) Uani 1 1 d . . . . .
H39A H 0.606401 0.912876 0.289184 0.045 Uiso 1 1 calc R U . . .
H39B H 0.617361 0.804402 0.275913 0.045 Uiso 1 1 calc R U . . .
H39C H 0.665300 0.850328 0.303492 0.045 Uiso 1 1 calc R U . . .
C40A C 0.5787(9) 0.8809(13) 0.3557(5) 0.031(4) Uani 1 1 d . . . . .
H40A H 0.553104 0.938343 0.350148 0.047 Uiso 1 1 calc R U . . .
H40B H 0.623138 0.900355 0.360407 0.047 Uiso 1 1 calc R U . . .
H40C H 0.560677 0.848952 0.375908 0.047 Uiso 1 1 calc R U . . .
C41A C 0.4738(8) 0.8714(12) 0.3001(4) 0.026(3) Uani 1 1 d . . . . .
H41A H 0.493453 0.933140 0.297763 0.031 Uiso 1 1 calc R U . . .
C42A C 0.4111(8) 0.8600(12) 0.2906(5) 0.027(3) Uani 1 1 d . . . . .
H42A H 0.387994 0.913437 0.281484 0.033 Uiso 1 1 calc R U . . .
C43A C 0.3810(8) 0.7712(12) 0.2943(4) 0.026(3) Uani 1 1 d . . . . .
H43A H 0.337155 0.765063 0.287967 0.031 Uiso 1 1 calc R U . . .
C44A C 0.4140(7) 0.6895(11) 0.3071(4) 0.018(3) Uani 1 1 d . . . . .
C45A C 0.3769(7) 0.5958(12) 0.3100(4) 0.023(3) Uani 1 1 d . . . . .
H45A H 0.407169 0.543637 0.317473 0.027 Uiso 1 1 calc R U . . .
C46A C 0.3217(8) 0.6023(15) 0.3363(5) 0.035(4) Uani 1 1 d . . . . .
H46A H 0.339393 0.600226 0.359450 0.053 Uiso 1 1 calc R U . . .
H46B H 0.292304 0.547532 0.332984 0.053 Uiso 1 1 calc R U . . .
H46C H 0.298232 0.663186 0.332976 0.053 Uiso 1 1 calc R U . . .
C47A C 0.3483(9) 0.5670(12) 0.2748(5) 0.030(4) Uani 1 1 d . . . . .
H47A H 0.320556 0.619381 0.266438 0.045 Uiso 1 1 calc R U . . .
H47B H 0.322938 0.507563 0.277250 0.045 Uiso 1 1 calc R U . . .
H47C H 0.383184 0.556036 0.258445 0.045 Uiso 1 1 calc R U . . .
C48A C 0.4655(8) 0.3499(12) 0.3688(4) 0.0247(14) Uani 1 1 d . . . . .
H48A H 0.491823 0.308198 0.355501 0.030 Uiso 1 1 calc R U . . .
C49A C 0.4165(8) 0.3110(12) 0.3883(4) 0.0247(14) Uani 1 1 d . . . . .
H49A H 0.408731 0.243189 0.388079 0.030 Uiso 1 1 calc R U . . .
C50A C 0.3798(8) 0.3701(12) 0.4078(4) 0.0247(14) Uani 1 1 d . . . . .
H50A H 0.347518 0.343331 0.422128 0.030 Uiso 1 1 calc R U . . .
C51A C 0.3888(8) 0.4685(12) 0.4069(4) 0.0247(14) Uani 1 1 d . . . . .
H51A H 0.361212 0.509900 0.419601 0.030 Uiso 1 1 calc R U . . .
C52A C 0.4392(8) 0.5084(12) 0.3873(4) 0.0247(14) Uani 1 1 d . . . . .
H52A H 0.446819 0.576279 0.387208 0.030 Uiso 1 1 calc R U . . .
C53A C 0.6970(9) 0.4149(14) 0.4617(4) 0.032(3) Uani 1 1 d D . . . .
F1A F 0.5964(10) 0.3432(16) 0.4495(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F2A F 0.5959(10) 0.4702(14) 0.4817(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F3A F 0.6300(11) 0.3314(16) 0.5017(5) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
F4A F 0.7327(12) 0.4569(17) 0.5181(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F5A F 0.7665(11) 0.5442(15) 0.4762(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F6A F 0.6680(10) 0.5575(15) 0.4925(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F7A F 0.7939(10) 0.3377(15) 0.4435(6) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F8A F 0.7133(10) 0.2494(15) 0.4513(6) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F9A F 0.7623(11) 0.3112(16) 0.4956(5) 0.042(2) Uani 0.531(8) 1 d D . P A 1
C54A C 0.6284(12) 0.389(2) 0.4744(7) 0.0380(19) Uani 0.531(8) 1 d D . P A 1
C55A C 0.7174(14) 0.499(2) 0.4884(7) 0.042(2) Uani 0.531(8) 1 d D . P A 1
C56A C 0.7429(13) 0.326(2) 0.4634(8) 0.042(2) Uani 0.531(8) 1 d D . P A 1
F1B F 0.6137(11) 0.2936(16) 0.4559(6) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F2B F 0.5800(10) 0.4351(17) 0.4647(6) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F3B F 0.6228(13) 0.3571(18) 0.5060(5) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
F4B F 0.7125(13) 0.4807(19) 0.5183(5) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F5B F 0.7896(11) 0.5032(19) 0.4819(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F6B F 0.7006(13) 0.5828(16) 0.4794(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F7B F 0.8043(10) 0.3654(16) 0.4654(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F8B F 0.7419(11) 0.2779(16) 0.4355(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
F9B F 0.7362(12) 0.2752(17) 0.4916(6) 0.042(2) Uani 0.469(8) 1 d D . P A 2
C54B C 0.6293(12) 0.376(2) 0.4726(7) 0.0380(19) Uani 0.469(8) 1 d D . P A 2
C55B C 0.7278(15) 0.499(2) 0.4857(8) 0.042(2) Uani 0.469(8) 1 d D . P A 2
C56B C 0.7452(14) 0.329(2) 0.4636(8) 0.042(2) Uani 0.469(8) 1 d D . P A 2
W1 W 0.61023(3) 0.54723(5) 0.12118(2) 0.01659(14) Uani 1 1 d . . . . .
W2 W 0.72297(3) 0.47873(5) 0.15940(2) 0.01637(14) Uani 1 1 d . . . . .
F2 F 0.5714(6) 0.7566(9) 0.0526(3) 0.050(3) Uani 1 1 d . . . . .
F3 F 0.4922(5) 0.6598(8) 0.0632(3) 0.044(3) Uani 1 1 d . . . . .
F4 F 0.5134(6) 0.6983(9) 0.0116(3) 0.054(3) Uani 1 1 d . . . . .
F5 F 0.5855(5) 0.4242(8) 0.0219(3) 0.039(2) Uani 1 1 d . . . . .
F6 F 0.4956(5) 0.4968(8) 0.0255(3) 0.038(2) Uani 1 1 d . . . . .
F7 F 0.5575(7) 0.5310(12) -0.0161(3) 0.057(3) Uani 1 1 d . . . . .
F8 F 0.6857(6) 0.5445(12) 0.0139(4) 0.064(3) Uani 1 1 d . . . . .
F9 F 0.6869(6) 0.6688(10) 0.0468(3) 0.053(3) Uani 1 1 d . . . . .
F10 F 0.6426(7) 0.6786(12) -0.0034(3) 0.068(4) Uani 1 1 d . . . . .
O1 O 0.5983(6) 0.5517(10) 0.0710(3) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.6979(7) 0.4581(10) 0.1057(4) 0.0249(10) Uani 1 1 d . . . . .
H1 H 0.727388 0.487404 0.088342 0.030 Uiso 1 1 calc R U . . .
N2 N 0.6704(6) 0.6223(10) 0.1444(4) 0.021(3) Uani 1 1 d . . . . .
N3 N 0.5330(6) 0.5801(8) 0.1361(3) 0.0163(18) Uani 1 1 d . . . . .
N4 N 0.7712(6) 0.3791(9) 0.1731(3) 0.018(2) Uani 1 1 d . . . . .
N5 N 0.8085(7) 0.5547(10) 0.1340(4) 0.0259(14) Uani 1 1 d . . . . .
C1 C 0.6701(8) 0.3706(13) 0.0974(4) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.6229(8) 0.3490(12) 0.1216(5) 0.0249(10) Uani 1 1 d . . . . .
C3 C 0.6216(8) 0.4186(13) 0.1508(4) 0.0249(10) Uani 1 1 d . . . . .
C4 C 0.5731(8) 0.3932(13) 0.1786(4) 0.0249(10) Uani 1 1 d . . . . .
H4A H 0.572823 0.444372 0.195941 0.037 Uiso 1 1 calc R U . . .
H4B H 0.585076 0.331471 0.189180 0.037 Uiso 1 1 calc R U . . .
H4C H 0.530213 0.387500 0.168422 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5822(8) 0.2710(12) 0.1163(4) 0.0249(10) Uani 1 1 d . . . . .
H5 H 0.548504 0.257786 0.132015 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5911(8) 0.2117(12) 0.0875(4) 0.0249(10) Uani 1 1 d . . . . .
H6 H 0.564049 0.157189 0.083839 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6396(8) 0.2334(12) 0.0645(4) 0.0249(10) Uani 1 1 d . . . . .
H7 H 0.644896 0.193163 0.044996 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6814(8) 0.3124(13) 0.0689(4) 0.0249(10) Uani 1 1 d . . . . .
C9 C 0.7386(8) 0.3316(13) 0.0452(4) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.747480 0.402856 0.045610 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7252(8) 0.3025(12) 0.0080(4) 0.0249(10) Uani 1 1 d . . . . .
H10D H 0.714364 0.233438 0.007043 0.037 Uiso 1 1 calc R U . . .
H10E H 0.763584 0.314680 -0.005870 0.037 Uiso 1 1 calc R U . . .
H10F H 0.689266 0.340764 -0.000867 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7977(8) 0.2803(12) 0.0583(4) 0.0249(10) Uani 1 1 d . . . . .
H11D H 0.806403 0.300892 0.081827 0.037 Uiso 1 1 calc R U . . .
H11E H 0.834476 0.296471 0.043772 0.037 Uiso 1 1 calc R U . . .
H11F H 0.790495 0.210073 0.057824 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6778(7) 0.7004(11) 0.1666(4) 0.021(3) Uani 1 1 d . . . . .
C13 C 0.7122(7) 0.6802(11) 0.1975(4) 0.015(3) Uani 1 1 d . . . . .
C14 C 0.7361(7) 0.5792(12) 0.2035(4) 0.019(3) Uani 1 1 d . . . . .
C15 C 0.6829(7) 0.5098(12) 0.2090(4) 0.018(3) Uani 1 1 d . . . . .
H15C H 0.639022 0.537555 0.209174 0.022 Uiso 1 1 calc R U . . .
H15D H 0.689764 0.460158 0.226843 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7941(8) 0.5699(13) 0.2255(5) 0.028(4) Uani 1 1 d . . . . .
H16D H 0.802541 0.501262 0.230100 0.042 Uiso 1 1 calc R U . . .
H16E H 0.786781 0.603942 0.247188 0.042 Uiso 1 1 calc R U . . .
H16F H 0.831202 0.598540 0.213850 0.042 Uiso 1 1 calc R U . . .
C17 C 0.7201(8) 0.7555(12) 0.2203(5) 0.025(3) Uani 1 1 d . . . . .
H17 H 0.743432 0.744475 0.240849 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6946(7) 0.8479(12) 0.2141(5) 0.023(3) Uani 1 1 d . . . . .
H18 H 0.698019 0.897146 0.230938 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6644(7) 0.8675(12) 0.1833(4) 0.022(3) Uani 1 1 d . . . . .
H19 H 0.649403 0.931192 0.178600 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6557(7) 0.7941(10) 0.1590(5) 0.021(3) Uani 1 1 d . . . . .
C21 C 0.6313(8) 0.8193(11) 0.1232(5) 0.025(3) Uani 1 1 d . . . . .
H21 H 0.612738 0.758917 0.113073 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6888(10) 0.8499(17) 0.1009(5) 0.041(4) Uani 1 1 d . . . . .
H22D H 0.699660 0.917647 0.105704 0.062 Uiso 1 1 calc R U . . .
H22E H 0.677465 0.842890 0.076737 0.062 Uiso 1 1 calc R U . . .
H22F H 0.725795 0.808563 0.106160 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5790(10) 0.8970(15) 0.1226(6) 0.045(5) Uani 1 1 d . . . . .
H23D H 0.597831 0.959869 0.128576 0.068 Uiso 1 1 calc R U . . .
H23E H 0.545443 0.880423 0.139133 0.068 Uiso 1 1 calc R U . . .
H23F H 0.560334 0.900554 0.099629 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5882(8) 0.5876(14) 0.0397(4) 0.028(3) Uani 1 1 d . . . . .
C25 C 0.5408(9) 0.6774(14) 0.0414(5) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.5589(8) 0.5089(14) 0.0176(4) 0.028(3) Uani 1 1 d . . . . .
C27 C 0.6525(10) 0.6197(19) 0.0238(5) 0.046(4) Uani 1 1 d . . . . .
C28 C 0.4709(7) 0.5902(10) 0.1477(4) 0.0163(18) Uani 1 1 d . . . . .
C29 C 0.4581(7) 0.6570(11) 0.1746(4) 0.019(3) Uani 1 1 d . . . . .
C30 C 0.5096(7) 0.7149(11) 0.1914(4) 0.020(3) Uani 1 1 d . . . . .
H30 H 0.546507 0.719017 0.175072 0.024 Uiso 1 1 calc R U . . .
C31 C 0.5337(8) 0.6656(13) 0.2236(5) 0.029(4) Uani 1 1 d . . . . .
H31B H 0.502151 0.674313 0.241965 0.044 Uiso 1 1 calc R U . . .
H31C H 0.574713 0.694429 0.230462 0.044 Uiso 1 1 calc R U . . .
H31D H 0.539637 0.596266 0.219203 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4885(9) 0.8197(12) 0.2000(5) 0.034(4) Uani 1 1 d . . . . .
H32A H 0.466965 0.848208 0.180075 0.051 Uiso 1 1 calc R U . . .
H32B H 0.526343 0.858549 0.205805 0.051 Uiso 1 1 calc R U . . .
H32C H 0.458827 0.818643 0.219398 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3936(8) 0.6658(12) 0.1864(4) 0.024(3) Uani 1 1 d . . . . .
H33 H 0.384154 0.709523 0.204468 0.029 Uiso 1 1 calc R U . . .
C34 C 0.3438(7) 0.6116(12) 0.1720(5) 0.026(3) Uani 1 1 d . . . . .
H34 H 0.300826 0.617685 0.179866 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3593(8) 0.5491(12) 0.1459(5) 0.026(3) Uani 1 1 d . . . . .
H35 H 0.325014 0.513558 0.135904 0.031 Uiso 1 1 calc R U . . .
C36 C 0.4190(8) 0.5334(12) 0.1331(4) 0.025(3) Uani 1 1 d . . . . .
C37 C 0.4297(8) 0.4604(14) 0.1050(4) 0.030(3) Uani 1 1 d . . . . .
H37 H 0.474991 0.465622 0.096674 0.037 Uiso 1 1 calc R U . . .
C38 C 0.4176(9) 0.3581(13) 0.1173(5) 0.034(4) Uani 1 1 d . . . . .
H38B H 0.444749 0.344632 0.137235 0.051 Uiso 1 1 calc R U . . .
H38C H 0.427772 0.312254 0.099002 0.051 Uiso 1 1 calc R U . . .
H38D H 0.372291 0.351234 0.123762 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3832(10) 0.4833(14) 0.0754(5) 0.037(4) Uani 1 1 d . . . . .
H39D H 0.384473 0.430548 0.058625 0.055 Uiso 1 1 calc R U . . .
H39E H 0.396195 0.544036 0.064352 0.055 Uiso 1 1 calc R U . . .
H39F H 0.339473 0.489985 0.084333 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8053(8) 0.3008(11) 0.1852(4) 0.021(3) Uani 1 1 d . . . . .
C41 C 0.8707(8) 0.3086(11) 0.1955(4) 0.020(3) Uani 1 1 d . . . . .
C42 C 0.9081(7) 0.4050(11) 0.1923(4) 0.020(3) Uani 1 1 d . . . . .
H42 H 0.878046 0.456834 0.184364 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9362(10) 0.4345(13) 0.2269(5) 0.035(4) Uani 1 1 d . . . . .
H43B H 0.902050 0.435176 0.244125 0.052 Uiso 1 1 calc R U . . .
H43C H 0.955163 0.499340 0.225078 0.052 Uiso 1 1 calc R U . . .
H43D H 0.969443 0.387963 0.233622 0.052 Uiso 1 1 calc R U . . .
C44 C 0.9619(8) 0.3925(11) 0.1657(5) 0.029(4) Uani 1 1 d . . . . .
H44A H 0.996180 0.352093 0.175272 0.043 Uiso 1 1 calc R U . . .
H44B H 0.979369 0.456187 0.159591 0.043 Uiso 1 1 calc R U . . .
H44C H 0.944466 0.361260 0.145173 0.043 Uiso 1 1 calc R U . . .
C45 C 0.9029(8) 0.2290(11) 0.2081(4) 0.023(3) Uani 1 1 d . . . . .
H45 H 0.946470 0.235356 0.214914 0.027 Uiso 1 1 calc R U . . .
C46 C 0.8728(8) 0.1396(12) 0.2110(4) 0.025(3) Uani 1 1 d . . . . .
H46 H 0.895622 0.085096 0.219453 0.030 Uiso 1 1 calc R U . . .
C47 C 0.8095(8) 0.1308(12) 0.2014(4) 0.023(3) Uani 1 1 d . . . . .
H47 H 0.788845 0.069599 0.203370 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7750(8) 0.2096(11) 0.1889(4) 0.021(3) Uani 1 1 d . . . . .
C49 C 0.7050(8) 0.1911(12) 0.1767(5) 0.025(3) Uani 1 1 d . . . . .
H49 H 0.687065 0.254494 0.168743 0.030 Uiso 1 1 calc R U . . .
C50 C 0.7041(9) 0.1222(13) 0.1465(5) 0.032(4) Uani 1 1 d . . . . .
H50B H 0.728437 0.150584 0.127538 0.049 Uiso 1 1 calc R U . . .
H50C H 0.659653 0.111008 0.139332 0.049 Uiso 1 1 calc R U . . .
H50D H 0.723773 0.060470 0.153180 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6623(9) 0.1546(13) 0.2054(5) 0.031(4) Uani 1 1 d . . . . .
H51B H 0.619615 0.139285 0.196251 0.046 Uiso 1 1 calc R U . . .
H51C H 0.658398 0.204739 0.222989 0.046 Uiso 1 1 calc R U . . .
H51D H 0.681236 0.096091 0.215392 0.046 Uiso 1 1 calc R U . . .
C52 C 0.8479(8) 0.4984(12) 0.1155(4) 0.0259(14) Uani 1 1 d . . . . .
H52 H 0.842408 0.430148 0.116970 0.031 Uiso 1 1 calc R U . . .
C53 C 0.8947(8) 0.5327(12) 0.0951(4) 0.0259(14) Uani 1 1 d . . . . .
H53 H 0.918734 0.489662 0.081116 0.031 Uiso 1 1 calc R U . . .
C54 C 0.9077(8) 0.6314(12) 0.0947(5) 0.0259(14) Uani 1 1 d . . . . .
H54 H 0.941821 0.656832 0.081301 0.031 Uiso 1 1 calc R U . . .
C55 C 0.8686(8) 0.6928(12) 0.1148(4) 0.0259(14) Uani 1 1 d . . . . .
H55 H 0.874958 0.761026 0.115128 0.031 Uiso 1 1 calc R U . . .
C56 C 0.8201(8) 0.6488(12) 0.1341(4) 0.0259(14) Uani 1 1 d . . . . .
H56 H 0.794130 0.688976 0.148188 0.031 Uiso 1 1 calc R U . . .
O2 O 0.5534(13) 0.020(4) 0.5162(14) 0.097(6) Uani 0.77(3) 1 d D . P B 1
C57 C 0.4419(18) -0.006(4) 0.5227(10) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H57A H 0.400304 -0.002317 0.511082 0.145 Uiso 0.77(3) 1 calc R U P B 1
H57B H 0.440129 0.030785 0.544071 0.145 Uiso 0.77(3) 1 calc R U P B 1
H57C H 0.451677 -0.074298 0.527871 0.145 Uiso 0.77(3) 1 calc R U P B 1
C58 C 0.4923(17) 0.034(4) 0.5005(12) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H58A H 0.491311 0.000998 0.477997 0.116 Uiso 0.77(3) 1 calc R U P B 1
H58B H 0.484619 0.103853 0.496813 0.116 Uiso 0.77(3) 1 calc R U P B 1
C59 C 0.5959(16) 0.064(4) 0.4934(11) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H59A H 0.593827 0.135620 0.496398 0.116 Uiso 0.77(3) 1 calc R U P B 1
H59B H 0.582809 0.049362 0.469613 0.116 Uiso 0.77(3) 1 calc R U P B 1
C60 C 0.6609(17) 0.032(4) 0.4988(11) 0.097(6) Uani 0.77(3) 1 d D . P B 1
H60A H 0.682489 0.024203 0.476748 0.145 Uiso 0.77(3) 1 calc R U P B 1
H60B H 0.660283 -0.030486 0.510838 0.145 Uiso 0.77(3) 1 calc R U P B 1
H60C H 0.684017 0.079726 0.512660 0.145 Uiso 0.77(3) 1 calc R U P B 1
O3 O 0.485(4) 0.018(8) 0.516(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
C61 C 0.443(6) -0.039(11) 0.558(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H61A H 0.403296 -0.075150 0.561598 0.145 Uiso 0.23(3) 1 d R U P B 2
H61B H 0.434976 0.030540 0.561958 0.145 Uiso 0.23(3) 1 d R U P B 2
H61C H 0.476116 -0.061530 0.573788 0.145 Uiso 0.23(3) 1 d R U P B 2
C62 C 0.478(6) -0.077(8) 0.529(3) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H62A H 0.519794 -0.107642 0.534653 0.116 Uiso 0.23(3) 1 calc R U P B 2
H62B H 0.452516 -0.120000 0.513719 0.116 Uiso 0.23(3) 1 calc R U P B 2
C63 C 0.552(5) 0.04(2) 0.513(8) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H63A H 0.561461 -0.005124 0.493882 0.116 Uiso 0.23(3) 1 calc R U P B 2
H63B H 0.565520 0.001474 0.533525 0.116 Uiso 0.23(3) 1 calc R U P B 2
C64 C 0.609(6) 0.100(12) 0.510(4) 0.097(6) Uani 0.23(3) 1 d D . P B 2
H64A H 0.632701 0.098362 0.531951 0.145 Uiso 0.23(3) 1 d R U P B 2
H64B H 0.596171 0.166322 0.505091 0.145 Uiso 0.23(3) 1 d R U P B 2
H64C H 0.636711 0.075092 0.491931 0.145 Uiso 0.23(3) 1 d R U P B 2


_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
W1A W2A 2.9355(9) . ?
W1A O1A 1.970(11) . ?
W1A N1A 2.323(12) . ?
W1A N2A 1.828(13) . ?
W1A N3A 1.756(13) . ?
W1A C3A 2.110(15) . ?
W2A N1A 2.139(13) . ?
W2A N2A 2.322(13) . ?
W2A N4A 1.769(13) . ?
W2A N5A 2.281(14) . ?
W2A C3A 2.321(15) . ?
W2A C14A 2.219(16) . ?
W2A C15A 2.152(16) . ?
O1A C53A 1.36(2) . ?
N1A H1A 1.0000 . ?
N1A C1A 1.45(2) . ?
N2A C12A 1.41(2) . ?
N3A C24A 1.402(19) . ?
N4A C36A 1.41(2) . ?
N5A C48A 1.37(2) . ?
N5A C52A 1.36(2) . ?
C1A C2A 1.42(2) . ?
C1A C8A 1.38(2) . ?
C2A C3A 1.50(2) . ?
C2A C5A 1.37(2) . ?
C3A C4A 1.51(2) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.40(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.40(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.39(2) . ?
C8A C9A 1.51(2) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.53(3) . ?
C9A C11A 1.55(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.39(2) . ?
C12A C20A 1.43(2) . ?
C13A C14A 1.50(2) . ?
C13A C17A 1.41(2) . ?
C14A C15A 1.40(2) . ?
C14A C16A 1.54(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.38(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.39(2) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.37(2) . ?
C20A C21A 1.53(3) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.52(2) . ?
C21A C23A 1.53(2) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25A 1.41(2) . ?
C24A C32A 1.38(2) . ?
C25A C26A 1.53(2) . ?
C25A C29A 1.40(2) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.52(2) . ?
C26A C28A 1.54(3) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.38(3) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.39(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.45(2) . ?
C32A C33A 1.53(2) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.53(2) . ?
C33A C35A 1.50(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.42(2) . ?
C36A C44A 1.41(2) . ?
C37A C38A 1.49(2) . ?
C37A C41A 1.42(2) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.54(2) . ?
C38A C40A 1.56(2) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9500 . ?
C41A C42A 1.37(2) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.38(2) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.41(2) . ?
C44A C45A 1.51(2) . ?
C45A H45A 1.0000 . ?
C45A C46A 1.54(2) . ?
C45A C47A 1.55(2) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.38(2) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.35(2) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.37(2) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.41(2) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.55(3) . ?
C53A C55A 1.62(3) . ?
C53A C56A 1.55(3) . ?
C53A C54B 1.57(3) . ?
C53A C55B 1.62(3) . ?
C53A C56B 1.55(3) . ?
F1A C54A 1.34(3) . ?
F2A C54A 1.34(3) . ?
F3A C54A 1.33(3) . ?
F4A C55A 1.34(3) . ?
F5A C55A 1.29(3) . ?
F6A C55A 1.31(3) . ?
F7A C56A 1.33(3) . ?
F8A C56A 1.31(3) . ?
F9A C56A 1.34(3) . ?
F1B C54B 1.35(3) . ?
F2B C54B 1.35(3) . ?
F3B C54B 1.34(3) . ?
F4B C55B 1.34(3) . ?
F5B C55B 1.30(3) . ?
F6B C55B 1.31(3) . ?
F7B C56B 1.33(3) . ?
F8B C56B 1.31(3) . ?
F9B C56B 1.34(3) . ?
W1 W2 2.9389(9) . ?
W1 O1 1.979(12) . ?
W1 N1 2.283(14) . ?
W1 N2 1.862(14) . ?
W1 N3 1.770(13) . ?
W1 C3 2.132(18) . ?
W2 N1 2.184(14) . ?
W2 N2 2.338(13) . ?
W2 N4 1.784(13) . ?
W2 N5 2.292(14) . ?
W2 C3 2.292(18) . ?
W2 C14 2.229(16) . ?
W2 C15 2.154(14) . ?
F2 C25 1.34(2) . ?
F3 C25 1.35(2) . ?
F4 C25 1.33(2) . ?
F5 C26 1.31(2) . ?
F6 C26 1.36(2) . ?
F7 C26 1.35(2) . ?
F8 C27 1.31(3) . ?
F9 C27 1.33(2) . ?
F10 C27 1.36(3) . ?
O1 C24 1.34(2) . ?
N1 H1 1.0000 . ?
N1 C1 1.38(2) . ?
N2 C12 1.39(2) . ?
N3 C28 1.38(2) . ?
N4 C40 1.38(2) . ?
N5 C52 1.34(2) . ?
N5 C56 1.32(2) . ?
C1 C2 1.40(2) . ?
C1 C8 1.39(2) . ?
C2 C3 1.49(2) . ?
C2 C5 1.38(2) . ?
C3 C4 1.52(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.40(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.39(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 C9 1.53(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.54(2) . ?
C9 C11 1.51(2) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 C13 1.43(2) . ?
C12 C20 1.40(2) . ?
C13 C14 1.50(2) . ?
C13 C17 1.38(2) . ?
C14 C15 1.48(2) . ?
C14 C16 1.49(2) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C20 C21 1.53(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.54(3) . ?
C21 C23 1.53(2) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C24 C25 1.59(3) . ?
C24 C26 1.51(2) . ?
C24 C27 1.54(2) . ?
C28 C29 1.42(2) . ?
C28 C36 1.45(2) . ?
C29 C30 1.49(2) . ?
C29 C33 1.43(2) . ?
C30 H30 1.0000 . ?
C30 C31 1.52(2) . ?
C30 C32 1.55(2) . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.40(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(2) . ?
C36 C37 1.51(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.51(3) . ?
C37 C39 1.54(2) . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
C40 C41 1.42(2) . ?
C40 C48 1.41(2) . ?
C41 C42 1.55(2) . ?
C41 C45 1.38(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.53(2) . ?
C42 C44 1.54(2) . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.39(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 C49 1.56(2) . ?
C49 H49 1.0000 . ?
C49 C50 1.52(2) . ?
C49 C51 1.52(2) . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50D 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C52 H52 0.9500 . ?
C52 C53 1.35(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.41(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.40(2) . ?
C56 H56 0.9500 . ?
O2 C58 1.43(4) . ?
O2 C59 1.40(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.47(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.44(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O3 C62 1.41(4) . ?
O3 C63 1.42(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9804 . ?
C61 C62 1.46(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.46(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9799 . ?

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
O1A W1A W2A 130.0(3) . . ?
O1A W1A N1A 84.1(5) . . ?
O1A W1A C3A 123.0(5) . . ?
N1A W1A W2A 46.2(3) . . ?
N2A W1A W2A 52.3(4) . . ?
N2A W1A O1A 127.3(5) . . ?
N2A W1A N1A 81.2(5) . . ?
N2A W1A C3A 97.5(6) . . ?
N3A W1A W2A 129.2(4) . . ?
N3A W1A O1A 99.9(5) . . ?
N3A W1A N1A 163.9(6) . . ?
N3A W1A N2A 107.8(6) . . ?
N3A W1A C3A 96.6(6) . . ?
C3A W1A W2A 51.7(4) . . ?
C3A W1A N1A 68.6(5) . . ?
N1A W2A W1A 51.6(3) . . ?
N1A W2A N2A 75.3(5) . . ?
N1A W2A N5A 78.5(5) . . ?
N1A W2A C3A 68.2(5) . . ?
N1A W2A C14A 147.9(6) . . ?
N1A W2A C15A 145.9(5) . . ?
N2A W2A W1A 38.5(3) . . ?
N4A W2A W1A 147.8(4) . . ?
N4A W2A N1A 108.8(5) . . ?
N4A W2A N2A 173.7(5) . . ?
N4A W2A N5A 93.1(6) . . ?
N4A W2A C3A 106.5(6) . . ?
N4A W2A C14A 100.9(6) . . ?
N4A W2A C15A 94.9(6) . . ?
N5A W2A W1A 105.1(3) . . ?
N5A W2A N2A 82.8(5) . . ?
N5A W2A C3A 145.2(5) . . ?
C3A W2A W1A 45.5(4) . . ?
C3A W2A N2A 79.4(5) . . ?
C14A W2A W1A 105.9(4) . . ?
C14A W2A N2A 74.2(6) . . ?
C14A W2A N5A 88.1(6) . . ?
C14A W2A C3A 115.0(6) . . ?
C15A W2A W1A 95.6(4) . . ?
C15A W2A N2A 83.6(5) . . ?
C15A W2A N5A 125.4(6) . . ?
C15A W2A C3A 82.0(6) . . ?
C15A W2A C14A 37.4(6) . . ?
C53A O1A W1A 153.0(12) . . ?
W1A N1A H1A 118.1 . . ?
W2A N1A W1A 82.2(4) . . ?
W2A N1A H1A 118.1 . . ?
C1A N1A W1A 98.4(8) . . ?
C1A N1A W2A 114.7(10) . . ?
C1A N1A H1A 118.1 . . ?
W1A N2A W2A 89.2(5) . . ?
C12A N2A W1A 143.7(10) . . ?
C12A N2A W2A 114.9(10) . . ?
C24A N3A W1A 172.5(12) . . ?
C36A N4A W2A 175.2(12) . . ?
C48A N5A W2A 126.4(11) . . ?
C52A N5A W2A 112.9(11) . . ?
C52A N5A C48A 120.2(14) . . ?
C2A C1A N1A 109.4(14) . . ?
C8A C1A N1A 128.7(15) . . ?
C8A C1A C2A 121.8(15) . . ?
C1A C2A C3A 113.5(13) . . ?
C5A C2A C1A 119.6(16) . . ?
C5A C2A C3A 126.8(16) . . ?
W1A C3A W2A 82.8(5) . . ?
C2A C3A W1A 98.0(10) . . ?
C2A C3A W2A 107.5(10) . . ?
C2A C3A C4A 114.9(13) . . ?
C4A C3A W1A 122.4(11) . . ?
C4A C3A W2A 124.7(10) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C2A C5A H5A 120.4 . . ?
C2A C5A C6A 119.3(17) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A H6A 119.8 . . ?
C7A C6A C5A 120.4(16) . . ?
C7A C6A H6A 119.8 . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A C6A 121.2(17) . . ?
C8A C7A H7A 119.4 . . ?
C1A C8A C7A 117.4(17) . . ?
C1A C8A C9A 122.2(16) . . ?
C7A C8A C9A 120.3(16) . . ?
C8A C9A H9A 108.4 . . ?
C8A C9A C10A 114.8(15) . . ?
C8A C9A C11A 108.7(15) . . ?
C10A C9A H9A 108.4 . . ?
C10A C9A C11A 107.9(15) . . ?
C11A C9A H9A 108.4 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N2A C12A C20A 122.2(15) . . ?
C13A C12A N2A 117.5(14) . . ?
C13A C12A C20A 120.1(15) . . ?
C12A C13A C14A 117.5(14) . . ?
C12A C13A C17A 119.5(15) . . ?
C17A C13A C14A 122.9(15) . . ?
C13A C14A W2A 114.8(11) . . ?
C13A C14A C16A 113.7(14) . . ?
C15A C14A W2A 68.7(9) . . ?
C15A C14A C13A 115.6(14) . . ?
C15A C14A C16A 117.6(15) . . ?
C16A C14A W2A 119.3(11) . . ?
W2A C15A H15A 116.1 . . ?
W2A C15A H15B 116.1 . . ?
C14A C15A W2A 73.9(10) . . ?
C14A C15A H15A 116.1 . . ?
C14A C15A H15B 116.1 . . ?
H15A C15A H15B 113.1 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 120.0 . . ?
C18A C17A C13A 119.9(16) . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0(16) . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 119.1 . . ?
C20A C19A C18A 121.9(16) . . ?
C20A C19A H19A 119.1 . . ?
C12A C20A C21A 120.5(15) . . ?
C19A C20A C12A 118.1(17) . . ?
C19A C20A C21A 121.2(15) . . ?
C20A C21A H21A 108.2 . . ?
C20A C21A C23A 107.6(14) . . ?
C22A C21A C20A 113.8(15) . . ?
C22A C21A H21A 108.2 . . ?
C22A C21A C23A 110.6(14) . . ?
C23A C21A H21A 108.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
N3A C24A C25A 121.1(14) . . ?
C32A C24A N3A 118.3(14) . . ?
C32A C24A C25A 120.6(14) . . ?
C24A C25A C26A 120.4(14) . . ?
C29A C25A C24A 119.5(16) . . ?
C29A C25A C26A 120.1(15) . . ?
C25A C26A H26A 108.0 . . ?
C25A C26A C28A 108.3(14) . . ?
C27A C26A C25A 113.6(14) . . ?
C27A C26A H26A 108.0 . . ?
C27A C26A C28A 110.9(16) . . ?
C28A C26A H26A 108.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25A C29A H29A 120.1 . . ?
C30A C29A C25A 119.8(17) . . ?
C30A C29A H29A 120.1 . . ?
C29A C30A H30A 118.6 . . ?
C29A C30A C31A 122.8(17) . . ?
C31A C30A H30A 118.6 . . ?
C30A C31A H31A 121.4 . . ?
C30A C31A C32A 117.3(16) . . ?
C32A C31A H31A 121.4 . . ?
C24A C32A C31A 120.0(16) . . ?
C24A C32A C33A 126.6(14) . . ?
C31A C32A C33A 113.3(14) . . ?
C32A C33A H33A 106.7 . . ?
C34A C33A C32A 110.6(15) . . ?
C34A C33A H33A 106.7 . . ?
C35A C33A C32A 114.0(16) . . ?
C35A C33A H33A 106.7 . . ?
C35A C33A C34A 111.8(14) . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
N4A C36A C37A 118.0(14) . . ?
N4A C36A C44A 120.3(14) . . ?
C44A C36A C37A 121.7(14) . . ?
C36A C37A C38A 122.9(14) . . ?
C41A C37A C36A 117.1(15) . . ?
C41A C37A C38A 119.9(14) . . ?
C37A C38A H38A 108.2 . . ?
C37A C38A C39A 112.2(14) . . ?
C37A C38A C40A 109.9(13) . . ?
C39A C38A H38A 108.2 . . ?
C39A C38A C40A 110.1(14) . . ?
C40A C38A H38A 108.2 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37A C41A H41A 119.2 . . ?
C42A C41A C37A 121.6(16) . . ?
C42A C41A H41A 119.2 . . ?
C41A C42A H42A 119.8 . . ?
C41A C42A C43A 120.4(16) . . ?
C43A C42A H42A 119.8 . . ?
C42A C43A H43A 119.2 . . ?
C42A C43A C44A 121.6(15) . . ?
C44A C43A H43A 119.2 . . ?
C36A C44A C43A 117.5(14) . . ?
C36A C44A C45A 124.9(14) . . ?
C43A C44A C45A 117.6(14) . . ?
C44A C45A H45A 108.5 . . ?
C44A C45A C46A 112.4(14) . . ?
C44A C45A C47A 110.4(14) . . ?
C46A C45A H45A 108.5 . . ?
C46A C45A C47A 108.6(14) . . ?
C47A C45A H45A 108.5 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46B 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
N5A C48A H48A 119.5 . . ?
N5A C48A C49A 121.0(16) . . ?
C49A C48A H48A 119.5 . . ?
C48A C49A H49A 120.2 . . ?
C50A C49A C48A 119.6(16) . . ?
C50A C49A H49A 120.2 . . ?
C49A C50A H50A 119.8 . . ?
C49A C50A C51A 120.4(16) . . ?
C51A C50A H50A 119.8 . . ?
C50A C51A H51A 119.9 . . ?
C50A C51A C52A 120.1(16) . . ?
C52A C51A H51A 119.9 . . ?
N5A C52A C51A 118.6(15) . . ?
N5A C52A H52A 120.7 . . ?
C51A C52A H52A 120.7 . . ?
O1A C53A C54A 109.4(17) . . ?
O1A C53A C55A 106.6(17) . . ?
O1A C53A C56A 114.6(17) . . ?
O1A C53A C54B 109.7(17) . . ?
O1A C53A C55B 103.5(17) . . ?
O1A C53A C56B 114.3(17) . . ?
C54A C53A C55A 101.6(18) . . ?
C54A C53A C56A 111.6(19) . . ?
C56A C53A C55A 112.1(19) . . ?
C54B C53A C55B 116.3(19) . . ?
C56B C53A C54B 108(2) . . ?
C56B C53A C55B 105(2) . . ?
F1A C54A C53A 109(2) . . ?
F1A C54A F2A 107(2) . . ?
F2A C54A C53A 110(2) . . ?
F3A C54A C53A 112(2) . . ?
F3A C54A F1A 109(2) . . ?
F3A C54A F2A 110(2) . . ?
F4A C55A C53A 108(2) . . ?
F5A C55A C53A 108(2) . . ?
F5A C55A F4A 110(2) . . ?
F5A C55A F6A 112(3) . . ?
F6A C55A C53A 108(2) . . ?
F6A C55A F4A 110(2) . . ?
F7A C56A C53A 112(2) . . ?
F7A C56A F9A 109(2) . . ?
F8A C56A C53A 109(2) . . ?
F8A C56A F7A 105(2) . . ?
F8A C56A F9A 111(3) . . ?
F9A C56A C53A 110(2) . . ?
F1B C54B C53A 112(2) . . ?
F2B C54B C53A 115(2) . . ?
F2B C54B F1B 102(2) . . ?
F3B C54B C53A 115(2) . . ?
F3B C54B F1B 107(2) . . ?
F3B C54B F2B 105(2) . . ?
F4B C55B C53A 109(2) . . ?
F5B C55B C53A 111(2) . . ?
F5B C55B F4B 111(3) . . ?
F5B C55B F6B 111(3) . . ?
F6B C55B C53A 111(2) . . ?
F6B C55B F4B 104(3) . . ?
F7B C56B C53A 108(2) . . ?
F7B C56B F9B 107(2) . . ?
F8B C56B C53A 110(2) . . ?
F8B C56B F7B 107(3) . . ?
F8B C56B F9B 112(3) . . ?
F9B C56B C53A 112(2) . . ?
O1 W1 W2 127.9(4) . . ?
O1 W1 N1 81.6(5) . . ?
O1 W1 C3 125.3(6) . . ?
N1 W1 W2 47.4(4) . . ?
N2 W1 W2 52.7(4) . . ?
N2 W1 O1 123.4(6) . . ?
N2 W1 N1 83.7(5) . . ?
N2 W1 C3 97.1(6) . . ?
N3 W1 W2 129.8(4) . . ?
N3 W1 O1 101.9(6) . . ?
N3 W1 N1 162.2(5) . . ?
N3 W1 N2 107.9(6) . . ?
N3 W1 C3 97.8(6) . . ?
C3 W1 W2 50.8(5) . . ?
C3 W1 N1 66.8(6) . . ?
N1 W2 W1 50.3(4) . . ?
N1 W2 N2 75.9(5) . . ?
N1 W2 N5 80.1(5) . . ?
N1 W2 C3 65.9(6) . . ?
N1 W2 C14 148.7(6) . . ?
N2 W2 W1 39.3(3) . . ?
N4 W2 W1 148.2(4) . . ?
N4 W2 N1 108.8(6) . . ?
N4 W2 N2 172.5(5) . . ?
N4 W2 N5 92.6(5) . . ?
N4 W2 C3 106.4(6) . . ?
N4 W2 C14 100.3(6) . . ?
N4 W2 C15 95.8(6) . . ?
N5 W2 W1 104.6(4) . . ?
N5 W2 N2 82.3(5) . . ?
C3 W2 W1 46.1(4) . . ?
C3 W2 N2 80.7(6) . . ?
C3 W2 N5 144.7(6) . . ?
C14 W2 W1 106.9(4) . . ?
C14 W2 N2 74.0(5) . . ?
C14 W2 N5 87.5(5) . . ?
C14 W2 C3 116.9(6) . . ?
C15 W2 W1 94.8(4) . . ?
C15 W2 N1 143.1(6) . . ?
C15 W2 N2 82.9(6) . . ?
C15 W2 N5 126.9(6) . . ?
C15 W2 C3 81.3(6) . . ?
C15 W2 C14 39.4(6) . . ?
C24 O1 W1 159.9(12) . . ?
W1 N1 H1 116.9 . . ?
W2 N1 W1 82.3(5) . . ?
W2 N1 H1 116.9 . . ?
C1 N1 W1 101.4(10) . . ?
C1 N1 W2 116.1(11) . . ?
C1 N1 H1 116.9 . . ?
W1 N2 W2 88.1(5) . . ?
C12 N2 W1 143.9(11) . . ?
C12 N2 W2 116.6(10) . . ?
C28 N3 W1 170.9(11) . . ?
C40 N4 W2 176.3(12) . . ?
C52 N5 W2 116.3(11) . . ?
C56 N5 W2 126.2(12) . . ?
C56 N5 C52 117.4(15) . . ?
N1 C1 C2 109.0(15) . . ?
N1 C1 C8 128.4(16) . . ?
C8 C1 C2 122.5(16) . . ?
C1 C2 C3 113.1(14) . . ?
C5 C2 C1 119.8(16) . . ?
C5 C2 C3 127.1(16) . . ?
W1 C3 W2 83.2(6) . . ?
C2 C3 W1 97.0(11) . . ?
C2 C3 W2 109.3(11) . . ?
C2 C3 C4 114.2(14) . . ?
C4 C3 W1 120.3(12) . . ?
C4 C3 W2 126.0(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5 120.3 . . ?
C2 C5 C6 119.4(16) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(16) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.7(16) . . ?
C8 C7 H7 118.7 . . ?
C1 C8 C7 116.1(16) . . ?
C1 C8 C9 121.0(15) . . ?
C7 C8 C9 122.8(15) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 112.8(14) . . ?
C10 C9 H9 107.8 . . ?
C11 C9 C8 110.3(14) . . ?
C11 C9 H9 107.8 . . ?
C11 C9 C10 110.2(14) . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
N2 C12 C13 115.5(14) . . ?
N2 C12 C20 123.1(15) . . ?
C20 C12 C13 121.3(15) . . ?
C12 C13 C14 118.5(13) . . ?
C17 C13 C12 117.4(14) . . ?
C17 C13 C14 124.1(15) . . ?
C13 C14 W2 114.7(10) . . ?
C15 C14 W2 67.5(8) . . ?
C15 C14 C13 112.0(13) . . ?
C15 C14 C16 117.9(14) . . ?
C16 C14 W2 119.6(11) . . ?
C16 C14 C13 116.1(14) . . ?
W2 C15 H15C 116.2 . . ?
W2 C15 H15D 116.2 . . ?
C14 C15 W2 73.0(8) . . ?
C14 C15 H15C 116.2 . . ?
C14 C15 H15D 116.2 . . ?
H15C C15 H15D 113.2 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C13 C17 H17 119.1 . . ?
C13 C17 C18 121.7(16) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(15) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(15) . . ?
C20 C19 H19 119.8 . . ?
C12 C20 C21 120.7(14) . . ?
C19 C20 C12 118.8(16) . . ?
C19 C20 C21 119.9(14) . . ?
C20 C21 H21 107.6 . . ?
C20 C21 C22 108.8(14) . . ?
C22 C21 H21 107.6 . . ?
C23 C21 C20 114.3(16) . . ?
C23 C21 H21 107.6 . . ?
C23 C21 C22 110.6(15) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
O1 C24 C25 110.5(15) . . ?
O1 C24 C26 108.6(15) . . ?
O1 C24 C27 109.7(15) . . ?
C26 C24 C25 109.5(14) . . ?
C26 C24 C27 109.0(15) . . ?
C27 C24 C25 109.5(16) . . ?
F2 C25 F3 107.3(16) . . ?
F2 C25 C24 110.8(15) . . ?
F3 C25 C24 110.7(15) . . ?
F4 C25 F2 108.3(15) . . ?
F4 C25 F3 105.8(15) . . ?
F4 C25 C24 113.6(16) . . ?
F5 C26 F6 105.8(15) . . ?
F5 C26 F7 109.5(15) . . ?
F5 C26 C24 113.5(14) . . ?
F6 C26 C24 110.4(14) . . ?
F7 C26 F6 103.2(14) . . ?
F7 C26 C24 113.7(16) . . ?
F8 C27 F9 108.6(18) . . ?
F8 C27 F10 108.7(17) . . ?
F8 C27 C24 110.7(19) . . ?
F9 C27 F10 107.9(19) . . ?
F9 C27 C24 110.0(16) . . ?
F10 C27 C24 110.9(17) . . ?
N3 C28 C29 119.0(13) . . ?
N3 C28 C36 120.9(13) . . ?
C29 C28 C36 120.1(14) . . ?
C28 C29 C30 122.5(14) . . ?
C28 C29 C33 118.0(14) . . ?
C33 C29 C30 119.4(14) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C31 111.3(13) . . ?
C29 C30 C32 113.0(13) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.4(14) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C30 C31 H31D 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31B C31 H31D 109.5 . . ?
H31C C31 H31D 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.2 . . ?
C34 C33 C29 121.6(15) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 121.3 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 H35 116.9 . . ?
C36 C35 C34 126.1(16) . . ?
C36 C35 H35 116.9 . . ?
C28 C36 C37 122.5(15) . . ?
C35 C36 C28 116.7(15) . . ?
C35 C36 C37 120.8(15) . . ?
C36 C37 H37 109.3 . . ?
C36 C37 C38 111.6(15) . . ?
C36 C37 C39 108.4(15) . . ?
C38 C37 H37 109.3 . . ?
C38 C37 C39 109.0(15) . . ?
C39 C37 H37 109.3 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38D 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38B C38 H38D 109.5 . . ?
H38C C38 H38D 109.5 . . ?
C37 C39 H39D 109.5 . . ?
C37 C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
N4 C40 C41 122.1(14) . . ?
N4 C40 C48 120.1(14) . . ?
C48 C40 C41 117.7(14) . . ?
C40 C41 C42 121.7(14) . . ?
C45 C41 C40 120.4(15) . . ?
C45 C41 C42 118.0(14) . . ?
C41 C42 H42 108.9 . . ?
C43 C42 C41 110.6(14) . . ?
C43 C42 H42 108.9 . . ?
C43 C42 C44 110.5(14) . . ?
C44 C42 C41 108.9(13) . . ?
C44 C42 H42 108.9 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C42 C43 H43D 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43B C43 H43D 109.5 . . ?
H43C C43 H43D 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 119.4 . . ?
C41 C45 C46 121.2(15) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(15) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.3(16) . . ?
C48 C47 H47 119.3 . . ?
C40 C48 C49 122.2(14) . . ?
C47 C48 C40 120.1(15) . . ?
C47 C48 C49 117.6(14) . . ?
C48 C49 H49 107.6 . . ?
C50 C49 C48 110.7(14) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 111.1(14) . . ?
C51 C49 C48 112.1(14) . . ?
C51 C49 H49 107.6 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C49 C50 H50D 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50B C50 H50D 109.5 . . ?
H50C C50 H50D 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
C49 C51 H51D 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H51B C51 H51D 109.5 . . ?
H51C C51 H51D 109.5 . . ?
N5 C52 H52 118.0 . . ?
N5 C52 C53 124.0(16) . . ?
C53 C52 H52 118.0 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.5(16) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 118.0(15) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 H55 121.5 . . ?
C56 C55 C54 117.1(15) . . ?
C56 C55 H55 121.5 . . ?
N5 C56 C55 123.8(16) . . ?
N5 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
C59 O2 C58 103(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O2 C58 C57 109(4) . . ?
O2 C58 H58A 109.8 . . ?
O2 C58 H58B 109.8 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O2 C59 H59A 109.4 . . ?
O2 C59 H59B 109.4 . . ?
O2 C59 C60 111(3) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 O3 C63 108(10) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.4 . . ?
H61B C61 H61C 109.4 . . ?
C62 C61 H61A 110.7 . . ?
C62 C61 H61B 124.3 . . ?
C62 C61 H61C 91.5 . . ?
O3 C62 C61 90(8) . . ?
O3 C62 H62A 113.7 . . ?
O3 C62 H62B 113.7 . . ?
C61 C62 H62A 113.7 . . ?
C61 C62 H62B 113.7 . . ?
H62A C62 H62B 110.9 . . ?
O3 C63 H63A 97.2 . . ?
O3 C63 H63B 97.2 . . ?
O3 C63 C64 156(10) . . ?
H63A C63 H63B 103.6 . . ?
C64 C63 H63A 97.2 . . ?
C64 C63 H63B 97.2 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.3 . . ?
C63 C64 H64C 109.8 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A F2B 1.00 2.33 3.05(2) 128.1 . yes
C53 H53 O2 0.95 2.64 3.27(6) 125.0 4_654 yes
C64 H64B F1B 0.98 2.63 3.42(14) 137.8 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1A O1A C53A C54A -68(3) . . . . ?
W1A O1A C53A C55A -177(2) . . . . ?
W1A O1A C53A C56A 58(3) . . . . ?
W1A O1A C53A C54B -61(3) . . . . ?
W1A O1A C53A C55B 174(2) . . . . ?
W1A O1A C53A C56B 61(3) . . . . ?
W1A N1A C1A C2A 41.5(12) . . . . ?
W1A N1A C1A C8A -137.8(15) . . . . ?
W1A N2A C12A C13A -122.7(17) . . . . ?
W1A N2A C12A C20A 63(2) . . . . ?
W2A W1A N2A C12A 134(2) . . . . ?
W2A N1A C1A C2A -43.7(14) . . . . ?
W2A N1A C1A C8A 137.0(15) . . . . ?
W2A N2A C12A C13A 4.7(17) . . . . ?
W2A N2A C12A C20A -169.4(11) . . . . ?
W2A N5A C48A C49A 172.0(12) . . . . ?
W2A N5A C52A C51A -173.5(12) . . . . ?
O1A W1A N2A W2A 115.6(6) . . . . ?
O1A W1A N2A C12A -110.5(19) . . . . ?
O1A C53A C54A F1A 48(3) . . . . ?
O1A C53A C54A F2A -69(3) . . . . ?
O1A C53A C54A F3A 168(2) . . . . ?
O1A C53A C55A F4A -169(2) . . . . ?
O1A C53A C55A F5A -50(3) . . . . ?
O1A C53A C55A F6A 71(3) . . . . ?
O1A C53A C56A F7A 35(3) . . . . ?
O1A C53A C56A F8A -80(3) . . . . ?
O1A C53A C56A F9A 157(2) . . . . ?
O1A C53A C54B F1B 76(3) . . . . ?
O1A C53A C54B F2B -40(3) . . . . ?
O1A C53A C54B F3B -162(2) . . . . ?
O1A C53A C55B F4B 157(2) . . . . ?
O1A C53A C55B F5B -81(3) . . . . ?
O1A C53A C55B F6B 44(3) . . . . ?
O1A C53A C56B F7B 77(3) . . . . ?
O1A C53A C56B F8B -39(3) . . . . ?
O1A C53A C56B F9B -165(2) . . . . ?
N1A W1A N2A W2A 40.0(4) . . . . ?
N1A W1A N2A C12A 174(2) . . . . ?
N1A C1A C2A C3A 4.7(17) . . . . ?
N1A C1A C2A C5A -174.6(13) . . . . ?
N1A C1A C8A C7A 175.2(15) . . . . ?
N1A C1A C8A C9A -10(3) . . . . ?
N2A C12A C13A C14A 3(2) . . . . ?
N2A C12A C13A C17A 179.8(14) . . . . ?
N2A C12A C20A C19A -177.3(14) . . . . ?
N2A C12A C20A C21A 7(2) . . . . ?
N3A W1A N2A W2A -126.2(5) . . . . ?
N3A W1A N2A C12A 8(2) . . . . ?
N3A C24A C25A C26A 0(2) . . . . ?
N3A C24A C25A C29A 179.4(15) . . . . ?
N3A C24A C32A C31A 179.1(15) . . . . ?
N3A C24A C32A C33A 1(3) . . . . ?
N4A C36A C37A C38A -1(2) . . . . ?
N4A C36A C37A C41A -179.3(14) . . . . ?
N4A C36A C44A C43A 178.9(15) . . . . ?
N4A C36A C44A C45A -1(2) . . . . ?
N5A C48A C49A C50A -1(3) . . . . ?
C1A C2A C3A W1A -54.7(13) . . . . ?
C1A C2A C3A W2A 30.3(15) . . . . ?
C1A C2A C3A C4A 173.9(13) . . . . ?
C1A C2A C5A C6A -1(2) . . . . ?
C1A C8A C9A C10A 152.5(16) . . . . ?
C1A C8A C9A C11A -87(2) . . . . ?
C2A C1A C8A C7A -4(2) . . . . ?
C2A C1A C8A C9A 171.2(15) . . . . ?
C2A C5A C6A C7A -3(3) . . . . ?
C3A W1A N2A W2A -26.8(6) . . . . ?
C3A W1A N2A C12A 107.1(19) . . . . ?
C3A C2A C5A C6A 179.6(16) . . . . ?
C5A C2A C3A W1A 124.6(15) . . . . ?
C5A C2A C3A W2A -150.4(14) . . . . ?
C5A C2A C3A C4A -7(2) . . . . ?
C5A C6A C7A C8A 4(3) . . . . ?
C6A C7A C8A C1A 0(3) . . . . ?
C6A C7A C8A C9A -175.5(17) . . . . ?
C7A C8A C9A C10A -32(2) . . . . ?
C7A C8A C9A C11A 88(2) . . . . ?
C8A C1A C2A C3A -175.9(14) . . . . ?
C8A C1A C2A C5A 5(2) . . . . ?
C12A C13A C14A W2A -10.2(19) . . . . ?
C12A C13A C14A C15A 67(2) . . . . ?
C12A C13A C14A C16A -152.6(14) . . . . ?
C12A C13A C17A C18A 0(2) . . . . ?
C12A C20A C21A C22A -145.2(15) . . . . ?
C12A C20A C21A C23A 91.8(17) . . . . ?
C13A C12A C20A C19A 9(2) . . . . ?
C13A C12A C20A C21A -166.5(15) . . . . ?
C13A C14A C15A W2A -108.2(14) . . . . ?
C13A C17A C18A C19A 3(2) . . . . ?
C14A C13A C17A C18A 176.3(15) . . . . ?
C16A C14A C15A W2A 112.9(14) . . . . ?
C17A C13A C14A W2A 173.5(12) . . . . ?
C17A C13A C14A C15A -109.3(18) . . . . ?
C17A C13A C14A C16A 31(2) . . . . ?
C17A C18A C19A C20A 0(3) . . . . ?
C18A C19A C20A C12A -6(3) . . . . ?
C18A C19A C20A C21A 169.5(15) . . . . ?
C19A C20A C21A C22A 40(2) . . . . ?
C19A C20A C21A C23A -83.3(19) . . . . ?
C20A C12A C13A C14A 177.6(14) . . . . ?
C20A C12A C13A C17A -6(2) . . . . ?
C24A C25A C26A C27A -142.5(16) . . . . ?
C24A C25A C26A C28A 93.9(18) . . . . ?
C24A C25A C29A C30A 0(3) . . . . ?
C24A C32A C33A C34A -111.5(18) . . . . ?
C24A C32A C33A C35A 121.5(18) . . . . ?
C25A C24A C32A C31A -2(2) . . . . ?
C25A C24A C32A C33A -179.9(16) . . . . ?
C25A C29A C30A C31A 1(3) . . . . ?
C26A C25A C29A C30A 179.3(16) . . . . ?
C29A C25A C26A C27A 38(2) . . . . ?
C29A C25A C26A C28A -85.7(19) . . . . ?
C29A C30A C31A C32A -3(3) . . . . ?
C30A C31A C32A C24A 3(2) . . . . ?
C30A C31A C32A C33A -179.0(15) . . . . ?
C31A C32A C33A C34A 70.7(19) . . . . ?
C31A C32A C33A C35A -56(2) . . . . ?
C32A C24A C25A C26A -178.8(15) . . . . ?
C32A C24A C25A C29A 1(2) . . . . ?
C36A C37A C38A C39A 123.0(17) . . . . ?
C36A C37A C38A C40A -114.1(17) . . . . ?
C36A C37A C41A C42A 0(2) . . . . ?
C36A C44A C45A C46A 115.0(18) . . . . ?
C36A C44A C45A C47A -123.6(17) . . . . ?
C37A C36A C44A C43A 1(2) . . . . ?
C37A C36A C44A C45A -178.7(15) . . . . ?
C37A C41A C42A C43A 1(3) . . . . ?
C38A C37A C41A C42A -177.5(16) . . . . ?
C41A C37A C38A C39A -59(2) . . . . ?
C41A C37A C38A C40A 63.7(19) . . . . ?
C41A C42A C43A C44A -1(3) . . . . ?
C42A C43A C44A C36A 0(2) . . . . ?
C42A C43A C44A C45A -179.9(16) . . . . ?
C43A C44A C45A C46A -65(2) . . . . ?
C43A C44A C45A C47A 56.5(19) . . . . ?
C44A C36A C37A C38A 176.4(15) . . . . ?
C44A C36A C37A C41A -2(2) . . . . ?
C48A N5A C52A C51A -1(2) . . . . ?
C48A C49A C50A C51A 3(3) . . . . ?
C49A C50A C51A C52A -4(3) . . . . ?
C50A C51A C52A N5A 2(2) . . . . ?
C52A N5A C48A C49A 0(2) . . . . ?
C54A C53A C55A F4A 76(2) . . . . ?
C54A C53A C55A F5A -165(2) . . . . ?
C54A C53A C55A F6A -43(3) . . . . ?
C54A C53A C56A F7A 161(2) . . . . ?
C54A C53A C56A F8A 45(3) . . . . ?
C54A C53A C56A F9A -78(3) . . . . ?
C55A C53A C54A F1A 161(2) . . . . ?
C55A C53A C54A F2A 43(3) . . . . ?
C55A C53A C54A F3A -79(3) . . . . ?
C55A C53A C56A F7A -86(3) . . . . ?
C55A C53A C56A F8A 158(2) . . . . ?
C55A C53A C56A F9A 36(3) . . . . ?
C56A C53A C54A F1A -80(3) . . . . ?
C56A C53A C54A F2A 163(2) . . . . ?
C56A C53A C54A F3A 41(3) . . . . ?
C56A C53A C55A F4A -43(3) . . . . ?
C56A C53A C55A F5A 76(3) . . . . ?
C56A C53A C55A F6A -163(2) . . . . ?
C54B C53A C55B F4B 37(3) . . . . ?
C54B C53A C55B F5B 159(2) . . . . ?
C54B C53A C55B F6B -77(3) . . . . ?
C54B C53A C56B F7B -160(2) . . . . ?
C54B C53A C56B F8B 83(3) . . . . ?
C54B C53A C56B F9B -42(3) . . . . ?
C55B C53A C54B F1B -167(2) . . . . ?
C55B C53A C54B F2B 77(3) . . . . ?
C55B C53A C54B F3B -45(3) . . . . ?
C55B C53A C56B F7B -36(3) . . . . ?
C55B C53A C56B F8B -152(2) . . . . ?
C55B C53A C56B F9B 83(3) . . . . ?
C56B C53A C54B F1B -49(3) . . . . ?
C56B C53A C54B F2B -165(2) . . . . ?
C56B C53A C54B F3B 72(3) . . . . ?
C56B C53A C55B F4B -83(3) . . . . ?
C56B C53A C55B F5B 39(3) . . . . ?
C56B C53A C55B F6B 164(3) . . . . ?
W1 O1 C24 C25 -34(4) . . . . ?
W1 O1 C24 C26 -154(3) . . . . ?
W1 O1 C24 C27 87(4) . . . . ?
W1 N1 C1 C2 -41.7(15) . . . . ?
W1 N1 C1 C8 134.1(17) . . . . ?
W1 N2 C12 C13 123.3(17) . . . . ?
W1 N2 C12 C20 -59(3) . . . . ?
W2 W1 N2 C12 -136(2) . . . . ?
W2 N1 C1 C2 45.2(17) . . . . ?
W2 N1 C1 C8 -139.0(16) . . . . ?
W2 N2 C12 C13 -5.3(17) . . . . ?
W2 N2 C12 C20 172.1(11) . . . . ?
W2 N5 C52 C53 170.2(14) . . . . ?
W2 N5 C56 C55 -171.9(13) . . . . ?
O1 W1 N2 W2 -115.0(5) . . . . ?
O1 W1 N2 C12 109.4(19) . . . . ?
O1 C24 C25 F2 77.1(19) . . . . ?
O1 C24 C25 F3 -41.9(19) . . . . ?
O1 C24 C25 F4 -160.7(15) . . . . ?
O1 C24 C26 F5 -42(2) . . . . ?
O1 C24 C26 F6 76.2(18) . . . . ?
O1 C24 C26 F7 -168.4(15) . . . . ?
O1 C24 C27 F8 75(2) . . . . ?
O1 C24 C27 F9 -45(2) . . . . ?
O1 C24 C27 F10 -164.0(17) . . . . ?
N1 W1 N2 W2 -39.4(5) . . . . ?
N1 W1 N2 C12 -175(2) . . . . ?
N1 C1 C2 C3 -7(2) . . . . ?
N1 C1 C2 C5 171.4(15) . . . . ?
N1 C1 C8 C7 -171.3(17) . . . . ?
N1 C1 C8 C9 12(3) . . . . ?
N2 C12 C13 C14 -1(2) . . . . ?
N2 C12 C13 C17 -179.5(14) . . . . ?
N2 C12 C20 C19 178.9(14) . . . . ?
N2 C12 C20 C21 -10(2) . . . . ?
N3 W1 N2 W2 126.8(5) . . . . ?
N3 W1 N2 C12 -9(2) . . . . ?
N3 C28 C29 C30 -2(2) . . . . ?
N3 C28 C29 C33 -179.6(14) . . . . ?
N3 C28 C36 C35 -179.3(15) . . . . ?
N3 C28 C36 C37 1(2) . . . . ?
N4 C40 C41 C42 -3(2) . . . . ?
N4 C40 C41 C45 178.7(15) . . . . ?
N4 C40 C48 C47 -179.5(15) . . . . ?
N4 C40 C48 C49 6(2) . . . . ?
N5 C52 C53 C54 6(3) . . . . ?
C1 C2 C3 W1 55.6(15) . . . . ?
C1 C2 C3 W2 -29.6(18) . . . . ?
C1 C2 C3 C4 -176.6(15) . . . . ?
C1 C2 C5 C6 3(3) . . . . ?
C1 C8 C9 C10 -149.2(16) . . . . ?
C1 C8 C9 C11 87(2) . . . . ?
C2 C1 C8 C7 4(3) . . . . ?
C2 C1 C8 C9 -172.8(16) . . . . ?
C2 C5 C6 C7 -1(2) . . . . ?
C3 W1 N2 W2 26.2(6) . . . . ?
C3 W1 N2 C12 -109(2) . . . . ?
C3 C2 C5 C6 -178.9(16) . . . . ?
C5 C2 C3 W1 -122.4(17) . . . . ?
C5 C2 C3 W2 152.4(15) . . . . ?
C5 C2 C3 C4 5(3) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C1 -2(3) . . . . ?
C6 C7 C8 C9 174.7(16) . . . . ?
C7 C8 C9 C10 34(2) . . . . ?
C7 C8 C9 C11 -89.5(19) . . . . ?
C8 C1 C2 C3 177.1(16) . . . . ?
C8 C1 C2 C5 -5(3) . . . . ?
C12 C13 C14 W2 6.5(17) . . . . ?
C12 C13 C14 C15 -68.0(18) . . . . ?
C12 C13 C14 C16 152.7(14) . . . . ?
C12 C13 C17 C18 1(2) . . . . ?
C12 C20 C21 C22 -86.7(18) . . . . ?
C12 C20 C21 C23 149.1(15) . . . . ?
C13 C12 C20 C19 -4(2) . . . . ?
C13 C12 C20 C21 167.7(14) . . . . ?
C13 C14 C15 W2 108.7(12) . . . . ?
C13 C17 C18 C19 -5(2) . . . . ?
C14 C13 C17 C18 -177.5(14) . . . . ?
C16 C14 C15 W2 -112.7(14) . . . . ?
C17 C13 C14 W2 -174.7(12) . . . . ?
C17 C13 C14 C15 110.8(17) . . . . ?
C17 C13 C14 C16 -29(2) . . . . ?
C17 C18 C19 C20 4(2) . . . . ?
C18 C19 C20 C12 1(2) . . . . ?
C18 C19 C20 C21 -171.2(14) . . . . ?
C19 C20 C21 C22 84.8(18) . . . . ?
C19 C20 C21 C23 -39(2) . . . . ?
C20 C12 C13 C14 -178.1(14) . . . . ?
C20 C12 C13 C17 3(2) . . . . ?
C25 C24 C26 F5 -163.0(15) . . . . ?
C25 C24 C26 F6 -44.5(19) . . . . ?
C25 C24 C26 F7 70.9(19) . . . . ?
C25 C24 C27 F8 -163.3(15) . . . . ?
C25 C24 C27 F9 77(2) . . . . ?
C25 C24 C27 F10 -43(2) . . . . ?
C26 C24 C25 F2 -163.4(15) . . . . ?
C26 C24 C25 F3 77.7(18) . . . . ?
C26 C24 C25 F4 -41(2) . . . . ?
C26 C24 C27 F8 -44(2) . . . . ?
C26 C24 C27 F9 -163.6(17) . . . . ?
C26 C24 C27 F10 77(2) . . . . ?
C27 C24 C25 F2 -44(2) . . . . ?
C27 C24 C25 F3 -162.8(14) . . . . ?
C27 C24 C25 F4 78.3(19) . . . . ?
C27 C24 C26 F5 77(2) . . . . ?
C27 C24 C26 F6 -164.2(15) . . . . ?
C27 C24 C26 F7 -49(2) . . . . ?
C28 C29 C30 C31 -94.9(18) . . . . ?
C28 C29 C30 C32 141.5(15) . . . . ?
C28 C29 C33 C34 -1(2) . . . . ?
C28 C36 C37 C38 112.8(18) . . . . ?
C28 C36 C37 C39 -127.1(17) . . . . ?
C29 C28 C36 C35 1(2) . . . . ?
C29 C28 C36 C37 -178.9(15) . . . . ?
C29 C33 C34 C35 0(3) . . . . ?
C30 C29 C33 C34 -178.7(15) . . . . ?
C33 C29 C30 C31 83.1(18) . . . . ?
C33 C29 C30 C32 -41(2) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C28 -2(3) . . . . ?
C34 C35 C36 C37 178.1(17) . . . . ?
C35 C36 C37 C38 -67(2) . . . . ?
C35 C36 C37 C39 53(2) . . . . ?
C36 C28 C29 C30 178.0(14) . . . . ?
C36 C28 C29 C33 0(2) . . . . ?
C40 C41 C42 C43 124.6(17) . . . . ?
C40 C41 C42 C44 -113.8(17) . . . . ?
C40 C41 C45 C46 0(3) . . . . ?
C40 C48 C49 C50 111.8(18) . . . . ?
C40 C48 C49 C51 -123.5(17) . . . . ?
C41 C40 C48 C47 -2(2) . . . . ?
C41 C40 C48 C49 -176.6(15) . . . . ?
C41 C45 C46 C47 -1(3) . . . . ?
C42 C41 C45 C46 -178.7(15) . . . . ?
C45 C41 C42 C43 -57(2) . . . . ?
C45 C41 C42 C44 65.0(19) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C47 C48 C40 1(3) . . . . ?
C46 C47 C48 C49 176.3(15) . . . . ?
C47 C48 C49 C50 -63(2) . . . . ?
C47 C48 C49 C51 62(2) . . . . ?
C48 C40 C41 C42 179.9(15) . . . . ?
C48 C40 C41 C45 1(2) . . . . ?
C52 N5 C56 C55 4(3) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C54 C55 C56 N5 -1(3) . . . . ?
C56 N5 C52 C53 -6(3) . . . . ?
C58 O2 C59 C60 -162(5) . . . . ?
C59 O2 C58 C57 -178(5) . . . . ?
C62 O3 C63 C64 -162(57) . . . . ?
C63 O3 C62 C61 120(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.758(18)
2 0.242(18)

