# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2008529'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H114 B4 N28 O8 W4, 4(C7 H16)'
_chemical_formula_sum            'C144 H178 B4 N28 O8 W4'
_chemical_formula_weight         3207.77

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.5844(3)
_cell_length_b                   27.3756(8)
_cell_length_c                   28.6573(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.505(2)
_cell_angle_gamma                90
_cell_volume                     8189.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    6343
_cell_measurement_theta_min      4.5560
_cell_measurement_theta_max      70.2460

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             3236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    5.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            24386
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14399
_reflns_number_gt                10683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14399
_refine_ls_number_parameters     871
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 1.26811(3) 0.45821(2) 0.80596(2) 0.04599(9) Uani 1 1 d . . . . .
W1 W -0.10688(3) 0.19336(2) 0.55656(2) 0.04530(9) Uani 1 1 d . . . . .
N13 N 0.5222(4) 0.45124(17) 0.55565(16) 0.0447(11) Uani 1 1 d . . . . .
H13 H 0.514650 0.471977 0.532820 0.054 Uiso 0.5 1 calc R U P . .
N9 N 1.3187(5) 0.38339(18) 0.82967(16) 0.0451(11) Uani 1 1 d . . . . .
N7 N 1.4117(5) 0.4781(2) 0.87110(18) 0.0552(13) Uani 1 1 d . . . . .
N8 N 1.5248(5) 0.4523(2) 0.88145(18) 0.0574(14) Uani 1 1 d . . . . .
N11 N 1.4443(5) 0.4508(2) 0.77455(17) 0.0547(14) Uani 1 1 d . . . . .
N14 N 0.6702(5) 0.5310(2) 0.52917(18) 0.0532(13) Uani 1 1 d . . . . .
H14 H 0.594987 0.519441 0.519339 0.064 Uiso 0.5 1 calc R U P . .
O2 O 0.1377(5) 0.1495(2) 0.5228(2) 0.0764(15) Uani 1 1 d . . . . .
N4 N -0.2023(5) 0.1287(2) 0.63428(18) 0.0531(13) Uani 1 1 d . . . . .
N2 N -0.3192(5) 0.11119(19) 0.55314(19) 0.0536(13) Uani 1 1 d . . . . .
N1 N -0.2282(5) 0.12738(18) 0.52827(17) 0.0507(12) Uani 1 1 d . . . . .
N5 N -0.2892(5) 0.21897(19) 0.57547(18) 0.0499(12) Uani 1 1 d . . . . .
N6 N -0.3695(4) 0.1871(2) 0.59460(18) 0.0507(12) Uani 1 1 d . . . . .
N3 N -0.0962(5) 0.1546(2) 0.62493(17) 0.0510(12) Uani 1 1 d . . . . .
O4 O 1.0388(5) 0.4701(2) 0.86205(19) 0.0763(15) Uani 1 1 d . . . . .
N10 N 1.4437(5) 0.3708(2) 0.84733(18) 0.0528(13) Uani 1 1 d . . . . .
O1 O -0.1519(6) 0.2439(2) 0.45703(18) 0.0785(15) Uani 1 1 d . . . . .
O3 O 1.2212(6) 0.5686(2) 0.7792(2) 0.093(2) Uani 1 1 d . . . . .
N12 N 1.5521(5) 0.4293(2) 0.79964(19) 0.0608(15) Uani 1 1 d . . . . .
C23 C 1.0352(5) 0.4561(2) 0.71688(19) 0.0425(12) Uani 1 1 d . . . . .
C20 C 0.8334(5) 0.4687(2) 0.6403(2) 0.0454(13) Uani 1 1 d . . . . .
C14 C 0.6230(5) 0.4476(2) 0.5919(2) 0.0441(13) Uani 1 1 d . . . . .
C11 C 0.4356(6) 0.4161(2) 0.5622(2) 0.0444(13) Uani 1 1 d . . . . .
C13 C 0.5982(5) 0.4086(2) 0.6228(2) 0.0448(13) Uani 1 1 d . . . . .
H13A H 0.651191 0.398641 0.650282 0.054 Uiso 1 1 calc R U . . .
C7 C 0.2416(5) 0.3643(2) 0.5446(2) 0.0460(14) Uani 1 1 d . . . . .
C15 C 0.7316(6) 0.4773(2) 0.5984(2) 0.0473(14) Uani 1 1 d . . . . .
C26 C 1.1417(6) 0.4509(2) 0.75536(19) 0.0459(13) Uani 1 1 d . . . . .
C3 C 0.0473(7) 0.1635(2) 0.5359(3) 0.0600(17) Uani 1 1 d . . . . .
C28 C 1.1238(7) 0.4648(2) 0.8418(2) 0.0566(16) Uani 1 1 d . . . . .
C10 C 0.3197(6) 0.4062(2) 0.5326(2) 0.0520(15) Uani 1 1 d . . . . .
C24 C 0.9611(6) 0.4984(2) 0.7119(2) 0.0560(16) Uani 1 1 d . . . . .
H24 H 0.979179 0.523096 0.734379 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4839(6) 0.3893(2) 0.6044(2) 0.0494(14) Uani 1 1 d . . . . .
H12 H 0.443532 0.363289 0.616795 0.059 Uiso 1 1 calc R U . . .
C25 C 0.8613(6) 0.5049(2) 0.6746(2) 0.0548(16) Uani 1 1 d . . . . .
H25 H 0.812908 0.533420 0.672446 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1566(7) 0.2835(3) 0.5250(3) 0.0610(18) Uani 1 1 d . . . . .
H5 H 0.152734 0.255883 0.505996 0.073 Uiso 1 1 calc R U . . .
C35 C 0.0003(6) 0.1446(3) 0.6595(2) 0.0576(16) Uani 1 1 d . . . . .
C4 C 0.0875(6) 0.2855(2) 0.5615(2) 0.0465(13) Uani 1 1 d . . . . .
C6 C 0.2330(7) 0.3234(3) 0.5165(2) 0.0660(19) Uani 1 1 d . . . . .
H6 H 0.278637 0.322011 0.491430 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7533(6) 0.5153(3) 0.5684(2) 0.0587(18) Uani 1 1 d . . . . .
C30 C -0.2418(7) 0.1025(2) 0.4878(2) 0.0573(16) Uani 1 1 d . . . . .
C1 C -0.0007(6) 0.2456(2) 0.5680(2) 0.0496(14) Uani 1 1 d . . . . .
C50 C 1.2483(6) 0.3434(2) 0.8323(2) 0.0532(15) Uani 1 1 d . . . . .
C22 C 1.0041(6) 0.4203(3) 0.6829(2) 0.0556(16) Uani 1 1 d . . . . .
H22 H 1.050612 0.391322 0.685402 0.067 Uiso 1 1 calc R U . . .
C2 C -0.1387(7) 0.2238(3) 0.4928(2) 0.0595(17) Uani 1 1 d . . . . .
C8 C 0.1748(6) 0.3655(2) 0.5817(2) 0.0563(16) Uani 1 1 d . . . . .
H8 H 0.181628 0.392765 0.601394 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9053(6) 0.4265(3) 0.6452(2) 0.0559(16) Uani 1 1 d . . . . .
H21 H 0.887199 0.401788 0.622801 0.067 Uiso 1 1 calc R U . . .
C32 C -0.3910(7) 0.0762(3) 0.5280(3) 0.0644(18) Uani 1 1 d . . . . .
C45 C 1.4181(7) 0.5130(3) 0.9042(2) 0.0623(18) Uani 1 1 d . . . . .
C47 C 1.5999(7) 0.4713(3) 0.9205(3) 0.074(2) Uani 1 1 d . . . . .
C31 C -0.3438(8) 0.0704(3) 0.4867(3) 0.069(2) Uani 1 1 d . . . . .
H31 H -0.374535 0.048932 0.462309 0.083 Uiso 1 1 calc R U . . .
C36 C -0.0401(8) 0.1116(3) 0.6909(3) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.009009 0.098438 0.717888 0.087 Uiso 1 1 calc R U . . .
C55 C 1.4752(8) 0.4669(3) 0.7337(3) 0.069(2) Uani 1 1 d . . . . .
C37 C -0.1669(8) 0.1024(3) 0.6742(3) 0.073(2) Uani 1 1 d . . . . .
C39 C -0.2945(8) 0.3052(3) 0.5484(3) 0.073(2) Uani 1 1 d . . . . .
H39A H -0.215088 0.313707 0.568115 0.109 Uiso 1 1 calc R U . . .
H39B H -0.352748 0.332265 0.546927 0.109 Uiso 1 1 calc R U . . .
H39C H -0.278988 0.297595 0.517166 0.109 Uiso 1 1 calc R U . . .
C17 C 0.8674(7) 0.5433(3) 0.5724(3) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.938866 0.540081 0.595935 0.099 Uiso 1 1 calc R U . . .
C42 C -0.4781(7) 0.2105(3) 0.5982(3) 0.0660(19) Uani 1 1 d . . . . .
C27 C 1.2420(7) 0.5282(3) 0.7900(3) 0.0663(19) Uani 1 1 d . . . . .
C19 C 0.7279(6) 0.5683(3) 0.5084(2) 0.0603(18) Uani 1 1 d . . . . .
C29 C -0.1594(9) 0.1089(3) 0.4515(2) 0.074(2) Uani 1 1 d . . . . .
H29A H -0.166049 0.141938 0.440073 0.110 Uiso 1 1 calc R U . . .
H29B H -0.186381 0.086896 0.425677 0.110 Uiso 1 1 calc R U . . .
H29C H -0.072028 0.102067 0.465014 0.110 Uiso 1 1 calc R U . . .
C49 C 1.1061(7) 0.3435(3) 0.8159(3) 0.0663(19) Uani 1 1 d . . . . .
H49A H 1.066206 0.365384 0.835197 0.100 Uiso 1 1 calc R U . . .
H49B H 1.073102 0.311092 0.818401 0.100 Uiso 1 1 calc R U . . .
H49C H 1.088066 0.354011 0.783510 0.100 Uiso 1 1 calc R U . . .
C40 C -0.3515(7) 0.2617(3) 0.5688(3) 0.0627(18) Uani 1 1 d . . . . .
C56 C 1.6025(9) 0.4565(3) 0.7335(3) 0.082(3) Uani 1 1 d . . . . .
H56 H 1.648658 0.463949 0.709488 0.099 Uiso 1 1 calc R U . . .
C52 C 1.4480(6) 0.3237(3) 0.8607(2) 0.0561(16) Uani 1 1 d . . . . .
C34 C 0.1286(7) 0.1669(3) 0.6608(3) 0.072(2) Uani 1 1 d . . . . .
H34A H 0.175119 0.148892 0.640410 0.108 Uiso 1 1 calc R U . . .
H34B H 0.174689 0.165932 0.692610 0.108 Uiso 1 1 calc R U . . .
H34C H 0.119069 0.200155 0.650318 0.108 Uiso 1 1 calc R U . . .
C41 C -0.4700(7) 0.2575(3) 0.5834(3) 0.070(2) Uani 1 1 d . . . . .
H41 H -0.531375 0.281887 0.583061 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0973(7) 0.3268(2) 0.5905(2) 0.0573(16) Uani 1 1 d . . . . .
H9 H 0.051910 0.328345 0.615578 0.069 Uiso 1 1 calc R U . . .
C46 C 1.5332(8) 0.5101(3) 0.9352(3) 0.077(2) Uani 1 1 d . . . . .
H46 H 1.560259 0.530449 0.960899 0.092 Uiso 1 1 calc R U . . .
C51 C 1.3270(7) 0.3053(3) 0.8516(2) 0.0626(17) Uani 1 1 d . . . . .
H51 H 1.301945 0.273523 0.857102 0.075 Uiso 1 1 calc R U . . .
B1 B -0.3308(7) 0.1323(3) 0.6015(3) 0.0537(18) Uani 1 1 d . . . . .
C44 C 1.3141(9) 0.5474(3) 0.9063(3) 0.078(2) Uani 1 1 d . . . . .
H44A H 1.290464 0.562910 0.876097 0.117 Uiso 1 1 calc R U . . .
H44B H 1.341669 0.571781 0.929943 0.117 Uiso 1 1 calc R U . . .
H44C H 1.241505 0.530279 0.914376 0.117 Uiso 1 1 calc R U . . .
C43 C -0.5852(7) 0.1854(3) 0.6173(4) 0.090(3) Uani 1 1 d . . . . .
H43A H -0.625835 0.162237 0.594498 0.135 Uiso 1 1 calc R U . . .
H43B H -0.646864 0.209214 0.623548 0.135 Uiso 1 1 calc R U . . .
H43C H -0.551309 0.168670 0.646136 0.135 Uiso 1 1 calc R U . . .
C18 C 0.8540(7) 0.5757(3) 0.5361(3) 0.086(3) Uani 1 1 d . . . . .
H18 H 0.914631 0.598394 0.530058 0.104 Uiso 1 1 calc R U . . .
C33 C -0.5034(9) 0.0533(3) 0.5452(3) 0.094(3) Uani 1 1 d . . . . .
H33A H -0.474773 0.036383 0.574332 0.141 Uiso 1 1 calc R U . . .
H33B H -0.544192 0.030599 0.521905 0.141 Uiso 1 1 calc R U . . .
H33C H -0.563442 0.078257 0.550238 0.141 Uiso 1 1 calc R U . . .
C48 C 1.7288(9) 0.4506(4) 0.9398(3) 0.106(3) Uani 1 1 d . . . . .
H48A H 1.720568 0.416287 0.945673 0.159 Uiso 1 1 calc R U . . .
H48B H 1.762920 0.466855 0.968774 0.159 Uiso 1 1 calc R U . . .
H48C H 1.785443 0.455223 0.917216 0.159 Uiso 1 1 calc R U . . .
C57 C 1.6482(7) 0.4332(3) 0.7749(3) 0.073(2) Uani 1 1 d . . . . .
B2 B 1.5510(7) 0.4095(3) 0.8497(3) 0.0577(19) Uani 1 1 d . . . . .
C38 C -0.2600(9) 0.0690(4) 0.6934(3) 0.107(4) Uani 1 1 d . . . . .
H38A H -0.325542 0.088178 0.704090 0.161 Uiso 1 1 calc R U . . .
H38B H -0.215100 0.050423 0.719384 0.161 Uiso 1 1 calc R U . . .
H38C H -0.298386 0.047146 0.668892 0.161 Uiso 1 1 calc R U . . .
C54 C 1.3812(9) 0.4907(3) 0.6967(3) 0.086(3) Uani 1 1 d . . . . .
H54A H 1.308901 0.469544 0.687992 0.130 Uiso 1 1 calc R U . . .
H54B H 1.420561 0.497201 0.669502 0.130 Uiso 1 1 calc R U . . .
H54C H 1.353205 0.520900 0.708730 0.130 Uiso 1 1 calc R U . . .
C53 C 1.5698(8) 0.2991(3) 0.8834(3) 0.085(3) Uani 1 1 d . . . . .
H53A H 1.630593 0.299643 0.861979 0.128 Uiso 1 1 calc R U . . .
H53B H 1.552017 0.265903 0.890868 0.128 Uiso 1 1 calc R U . . .
H53C H 1.604705 0.316172 0.911920 0.128 Uiso 1 1 calc R U . . .
C58 C 1.7813(8) 0.4136(4) 0.7928(4) 0.104(3) Uani 1 1 d . . . . .
H58A H 1.822354 0.433762 0.818294 0.156 Uiso 1 1 calc R U . . .
H58B H 1.830726 0.413812 0.767618 0.156 Uiso 1 1 calc R U . . .
H58C H 1.774962 0.380751 0.803997 0.156 Uiso 1 1 calc R U . . .
C79 C 0.4354(18) 0.3209(7) 0.7279(5) 0.191(6) Uani 1 1 d D U . . .
H79A H 0.462283 0.351975 0.716642 0.229 Uiso 1 1 calc R U . . .
H79B H 0.446636 0.323049 0.762127 0.229 Uiso 1 1 calc R U . . .
C80 C 0.2978(18) 0.3163(7) 0.7108(5) 0.206(8) Uani 1 1 d D U . . .
H80A H 0.283440 0.310926 0.677189 0.309 Uiso 1 1 calc R U . . .
H80B H 0.255250 0.345734 0.717676 0.309 Uiso 1 1 calc R U . . .
H80C H 0.264383 0.289180 0.726154 0.309 Uiso 1 1 calc R U . . .
C74 C 0.9192(19) 0.2807(6) 0.6935(6) 0.222(8) Uani 1 1 d D U . . .
H74A H 0.900552 0.266546 0.662495 0.333 Uiso 1 1 calc R U . . .
H74B H 1.010339 0.283030 0.703031 0.333 Uiso 1 1 calc R U . . .
H74C H 0.882114 0.312747 0.692987 0.333 Uiso 1 1 calc R U . . .
C76 C 0.724(2) 0.2461(8) 0.7161(9) 0.273(7) Uani 1 1 d D U . . .
H76A H 0.695463 0.240114 0.682637 0.327 Uiso 1 1 calc R U . . .
H76B H 0.696544 0.219126 0.733873 0.327 Uiso 1 1 calc R U . . .
C77 C 0.672(2) 0.2916(8) 0.7301(9) 0.255(7) Uani 1 1 d D U . . .
H77A H 0.700358 0.319018 0.713028 0.306 Uiso 1 1 calc R U . . .
H77B H 0.696008 0.297185 0.763772 0.306 Uiso 1 1 calc R U . . .
C75 C 0.867(2) 0.2508(7) 0.7261(7) 0.243(7) Uani 1 1 d D U . . .
H75A H 0.891533 0.264255 0.757644 0.291 Uiso 1 1 calc R U . . .
H75B H 0.904264 0.218475 0.726017 0.291 Uiso 1 1 calc R U . . .
C78 C 0.525(2) 0.2842(7) 0.7165(7) 0.221(7) Uani 1 1 d D U . . .
H78A H 0.507206 0.279175 0.682587 0.265 Uiso 1 1 calc R U . . .
H78B H 0.504656 0.253812 0.731059 0.265 Uiso 1 1 calc R U . . .
C62 C 0.3018(17) 0.1057(6) 0.8972(6) 0.199(6) Uani 1 1 d D U . . .
H62A H 0.222389 0.095507 0.877684 0.238 Uiso 1 1 calc R U . . .
H62B H 0.361263 0.078458 0.899615 0.238 Uiso 1 1 calc R U . . .
C60 C 0.2770(19) 0.1194(6) 0.9455(6) 0.209(6) Uani 1 1 d D U . . .
H60A H 0.352607 0.134155 0.963806 0.251 Uiso 1 1 calc R U . . .
H60B H 0.206781 0.142499 0.943177 0.251 Uiso 1 1 calc R U . . .
C64 C 0.367(2) 0.1396(9) 0.8234(7) 0.267(8) Uani 1 1 d D U . . .
H64A H 0.294434 0.153405 0.802528 0.321 Uiso 1 1 calc R U . . .
H64B H 0.369322 0.104619 0.817966 0.321 Uiso 1 1 calc R U . . .
C59 C 0.244(2) 0.0738(6) 0.9682(7) 0.251(9) Uani 1 1 d D U . . .
H59A H 0.298404 0.070190 0.998299 0.376 Uiso 1 1 calc R U . . .
H59B H 0.256201 0.046511 0.948349 0.376 Uiso 1 1 calc R U . . .
H59C H 0.156220 0.075036 0.972641 0.376 Uiso 1 1 calc R U . . .
C63 C 0.359(2) 0.1502(7) 0.8737(6) 0.234(7) Uani 1 1 d D U . . .
H63A H 0.305629 0.178672 0.875403 0.281 Uiso 1 1 calc R U . . .
H63B H 0.443996 0.157379 0.890775 0.281 Uiso 1 1 calc R U . . .
C65 C 0.489(3) 0.1630(10) 0.8157(8) 0.281(9) Uani 1 1 d D U . . .
H65A H 0.477804 0.198148 0.816671 0.337 Uiso 1 1 calc R U . . .
H65B H 0.555269 0.154154 0.841804 0.337 Uiso 1 1 calc R U . . .
C66 C 0.533(2) 0.1501(9) 0.7709(8) 0.291(11) Uani 1 1 d D U . . .
H66A H 0.507036 0.175179 0.747838 0.436 Uiso 1 1 calc R U . . .
H66B H 0.495053 0.119566 0.759399 0.436 Uiso 1 1 calc R U . . .
H66C H 0.624237 0.147190 0.776315 0.436 Uiso 1 1 calc R U . . .
H2 H 1.640(5) 0.3940(19) 0.8638(18) 0.034(14) Uiso 1 1 d . . . . .
H1 H -0.410(7) 0.115(3) 0.618(2) 0.07(2) Uiso 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
W2 C26 1.814(5) . ?
W2 C27 1.979(8) . ?
W2 C28 1.985(8) . ?
W2 N9 2.196(5) . ?
W2 N11 2.210(5) . ?
W2 N7 2.271(5) . ?
W1 C1 1.816(6) . ?
W1 C2 1.985(7) . ?
W1 C3 2.000(7) . ?
W1 N5 2.203(5) . ?
W1 N3 2.214(5) . ?
W1 N1 2.285(5) . ?
N13 C11 1.363(7) . ?
N13 C14 1.365(7) . ?
N13 H13 0.8600 . ?
N9 C50 1.334(8) . ?
N9 N10 1.380(7) . ?
N7 C45 1.341(8) . ?
N7 N8 1.379(8) . ?
N8 C47 1.364(8) . ?
N8 B2 1.537(10) . ?
N11 C55 1.340(9) . ?
N11 N12 1.376(8) . ?
N14 C19 1.375(7) . ?
N14 C16 1.376(7) . ?
N14 H14 0.8600 . ?
O2 C3 1.150(8) . ?
N4 C37 1.352(9) . ?
N4 N3 1.391(7) . ?
N4 B1 1.523(9) . ?
N2 C32 1.354(8) . ?
N2 N1 1.364(7) . ?
N2 B1 1.526(9) . ?
N1 C30 1.331(8) . ?
N5 C40 1.341(9) . ?
N5 N6 1.393(7) . ?
N6 C42 1.335(9) . ?
N6 B1 1.558(10) . ?
N3 C35 1.329(8) . ?
O4 C28 1.157(8) . ?
N10 C52 1.344(9) . ?
N10 B2 1.547(10) . ?
O1 C2 1.153(8) . ?
O3 C27 1.160(9) . ?
N12 C57 1.338(9) . ?
N12 B2 1.536(10) . ?
C23 C22 1.384(8) . ?
C23 C24 1.393(9) . ?
C23 C26 1.448(8) . ?
C20 C21 1.377(9) . ?
C20 C25 1.394(9) . ?
C20 C15 1.493(7) . ?
C14 C15 1.395(8) . ?
C14 C13 1.437(8) . ?
C11 C10 1.398(8) . ?
C11 C12 1.436(8) . ?
C13 C12 1.346(8) . ?
C13 H13A 0.9300 . ?
C7 C8 1.373(9) . ?
C7 C6 1.374(9) . ?
C7 C10 1.486(8) . ?
C15 C16 1.395(8) . ?
C10 C19 1.387(8) 3_666 ?
C24 C25 1.385(8) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C5 C4 1.372(9) . ?
C5 C6 1.403(9) . ?
C5 H5 0.9300 . ?
C35 C36 1.393(10) . ?
C35 C34 1.483(9) . ?
C4 C9 1.396(9) . ?
C4 C1 1.468(8) . ?
C6 H6 0.9300 . ?
C16 C17 1.419(9) . ?
C30 C31 1.389(10) . ?
C30 C29 1.475(10) . ?
C50 C51 1.391(9) . ?
C50 C49 1.501(9) . ?
C22 C21 1.384(8) . ?
C22 H22 0.9300 . ?
C8 C9 1.389(8) . ?
C8 H8 0.9300 . ?
C21 H21 0.9300 . ?
C32 C31 1.368(10) . ?
C32 C33 1.498(10) . ?
C45 C46 1.385(10) . ?
C45 C44 1.458(11) . ?
C47 C46 1.379(12) . ?
C47 C48 1.497(12) . ?
C31 H31 0.9300 . ?
C36 C37 1.371(11) . ?
C36 H36 0.9300 . ?
C55 C56 1.379(12) . ?
C55 C54 1.480(11) . ?
C37 C38 1.514(10) . ?
C39 C40 1.498(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C17 C18 1.357(10) . ?
C17 H17 0.9300 . ?
C42 C41 1.363(11) . ?
C42 C43 1.504(10) . ?
C19 C18 1.450(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C40 C41 1.390(10) . ?
C56 C57 1.362(12) . ?
C56 H56 0.9300 . ?
C52 C51 1.360(10) . ?
C52 C53 1.504(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C41 H41 0.9300 . ?
C9 H9 0.9300 . ?
C46 H46 0.9300 . ?
C51 H51 0.9300 . ?
B1 H1 1.14(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C18 H18 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C57 C58 1.515(12) . ?
B2 H2 1.05(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C79 C78 1.457(15) . ?
C79 C80 1.464(15) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C74 C75 1.422(15) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C76 C77 1.448(16) . ?
C76 C75 1.496(16) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.547(16) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C62 C60 1.500(14) . ?
C62 C63 1.563(16) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C60 C59 1.474(14) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C64 C63 1.485(15) . ?
C64 C65 1.486(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C65 C66 1.481(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?

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
C26 W2 C27 82.3(3) . . ?
C26 W2 C28 84.0(3) . . ?
C27 W2 C28 86.6(3) . . ?
C26 W2 N9 104.8(2) . . ?
C27 W2 N9 172.8(2) . . ?
C28 W2 N9 95.4(2) . . ?
C26 W2 N11 103.0(2) . . ?
C27 W2 N11 95.2(3) . . ?
C28 W2 N11 173.0(2) . . ?
N9 W2 N11 82.0(2) . . ?
C26 W2 N7 171.4(2) . . ?
C27 W2 N7 90.3(2) . . ?
C28 W2 N7 91.1(2) . . ?
N9 W2 N7 82.75(19) . . ?
N11 W2 N7 82.05(19) . . ?
C1 W1 C2 80.9(3) . . ?
C1 W1 C3 82.2(3) . . ?
C2 W1 C3 85.5(3) . . ?
C1 W1 N5 104.2(2) . . ?
C2 W1 N5 94.0(3) . . ?
C3 W1 N5 173.4(2) . . ?
C1 W1 N3 106.1(2) . . ?
C2 W1 N3 172.4(2) . . ?
C3 W1 N3 98.1(2) . . ?
N5 W1 N3 81.58(19) . . ?
C1 W1 N1 169.0(2) . . ?
C2 W1 N1 90.3(2) . . ?
C3 W1 N1 90.6(2) . . ?
N5 W1 N1 82.84(19) . . ?
N3 W1 N1 83.07(18) . . ?
C11 N13 C14 107.6(4) . . ?
C11 N13 H13 126.2 . . ?
C14 N13 H13 126.2 . . ?
C50 N9 N10 106.5(5) . . ?
C50 N9 W2 132.3(4) . . ?
N10 N9 W2 121.1(4) . . ?
C45 N7 N8 105.8(5) . . ?
C45 N7 W2 134.6(5) . . ?
N8 N7 W2 119.5(4) . . ?
C47 N8 N7 110.4(6) . . ?
C47 N8 B2 129.7(6) . . ?
N7 N8 B2 119.9(5) . . ?
C55 N11 N12 107.2(6) . . ?
C55 N11 W2 132.0(5) . . ?
N12 N11 W2 120.6(4) . . ?
C19 N14 C16 108.4(5) . . ?
C19 N14 H14 125.8 . . ?
C16 N14 H14 125.8 . . ?
C37 N4 N3 108.4(5) . . ?
C37 N4 B1 130.6(6) . . ?
N3 N4 B1 121.0(5) . . ?
C32 N2 N1 109.6(5) . . ?
C32 N2 B1 129.0(6) . . ?
N1 N2 B1 121.4(5) . . ?
C30 N1 N2 107.7(5) . . ?
C30 N1 W1 133.4(4) . . ?
N2 N1 W1 118.4(4) . . ?
C40 N5 N6 106.5(5) . . ?
C40 N5 W1 132.3(5) . . ?
N6 N5 W1 120.9(4) . . ?
C42 N6 N5 108.6(6) . . ?
C42 N6 B1 131.6(5) . . ?
N5 N6 B1 119.2(5) . . ?
C35 N3 N4 107.3(5) . . ?
C35 N3 W1 132.8(4) . . ?
N4 N3 W1 119.3(4) . . ?
C52 N10 N9 109.2(5) . . ?
C52 N10 B2 130.9(6) . . ?
N9 N10 B2 119.8(5) . . ?
C57 N12 N11 109.1(6) . . ?
C57 N12 B2 130.4(7) . . ?
N11 N12 B2 120.4(5) . . ?
C22 C23 C24 117.0(5) . . ?
C22 C23 C26 122.1(6) . . ?
C24 C23 C26 120.9(5) . . ?
C21 C20 C25 118.4(5) . . ?
C21 C20 C15 121.8(6) . . ?
C25 C20 C15 119.7(6) . . ?
N13 C14 C15 125.6(5) . . ?
N13 C14 C13 108.9(5) . . ?
C15 C14 C13 125.5(5) . . ?
N13 C11 C10 126.6(5) . . ?
N13 C11 C12 108.8(5) . . ?
C10 C11 C12 124.5(5) . . ?
C12 C13 C14 107.2(5) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
C8 C7 C6 118.8(6) . . ?
C8 C7 C10 122.5(6) . . ?
C6 C7 C10 118.7(6) . . ?
C16 C15 C14 124.7(5) . . ?
C16 C15 C20 116.3(5) . . ?
C14 C15 C20 119.0(5) . . ?
C23 C26 W2 167.6(5) . . ?
O2 C3 W1 175.2(6) . . ?
O4 C28 W2 177.8(6) . . ?
C19 C10 C11 125.1(6) 3_666 . ?
C19 C10 C7 116.5(5) 3_666 . ?
C11 C10 C7 118.4(5) . . ?
C25 C24 C23 122.0(6) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C13 C12 C11 107.5(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C24 C25 C20 120.0(6) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N3 C35 C36 109.6(6) . . ?
N3 C35 C34 121.5(6) . . ?
C36 C35 C34 128.9(7) . . ?
C5 C4 C9 119.2(6) . . ?
C5 C4 C1 119.9(6) . . ?
C9 C4 C1 120.8(6) . . ?
C7 C6 C5 121.1(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N14 C16 C15 126.1(5) . . ?
N14 C16 C17 108.6(5) . . ?
C15 C16 C17 125.3(6) . . ?
N1 C30 C31 108.4(6) . . ?
N1 C30 C29 124.2(6) . . ?
C31 C30 C29 127.4(6) . . ?
C4 C1 W1 161.9(5) . . ?
N9 C50 C51 109.6(6) . . ?
N9 C50 C49 121.4(6) . . ?
C51 C50 C49 129.0(7) . . ?
C21 C22 C23 121.6(6) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
O1 C2 W1 175.4(6) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N2 C32 C31 106.8(6) . . ?
N2 C32 C33 121.9(7) . . ?
C31 C32 C33 131.2(7) . . ?
N7 C45 C46 110.4(7) . . ?
N7 C45 C44 122.6(6) . . ?
C46 C45 C44 126.9(7) . . ?
N8 C47 C46 106.6(7) . . ?
N8 C47 C48 122.0(8) . . ?
C46 C47 C48 131.4(7) . . ?
C32 C31 C30 107.5(6) . . ?
C32 C31 H31 126.3 . . ?
C30 C31 H31 126.3 . . ?
C37 C36 C35 106.3(6) . . ?
C37 C36 H36 126.8 . . ?
C35 C36 H36 126.8 . . ?
N11 C55 C56 108.4(8) . . ?
N11 C55 C54 122.6(7) . . ?
C56 C55 C54 129.0(7) . . ?
N4 C37 C36 108.4(6) . . ?
N4 C37 C38 121.6(7) . . ?
C36 C37 C38 130.0(8) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C17 C16 108.0(6) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
N6 C42 C41 109.3(6) . . ?
N6 C42 C43 121.3(7) . . ?
C41 C42 C43 129.4(7) . . ?
O3 C27 W2 176.6(6) . . ?
N14 C19 C10 128.0(5) . 3_666 ?
N14 C19 C18 107.5(5) . . ?
C10 C19 C18 124.5(6) 3_666 . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C40 C41 109.4(7) . . ?
N5 C40 C39 121.9(6) . . ?
C41 C40 C39 128.7(7) . . ?
C57 C56 C55 107.4(7) . . ?
C57 C56 H56 126.3 . . ?
C55 C56 H56 126.3 . . ?
N10 C52 C51 108.3(6) . . ?
N10 C52 C53 122.5(7) . . ?
C51 C52 C53 129.1(7) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 C40 106.1(7) . . ?
C42 C41 H41 126.9 . . ?
C40 C41 H41 126.9 . . ?
C8 C9 C4 120.0(6) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C47 C46 C45 106.8(6) . . ?
C47 C46 H46 126.6 . . ?
C45 C46 H46 126.6 . . ?
C52 C51 C50 106.4(7) . . ?
C52 C51 H51 126.8 . . ?
C50 C51 H51 126.8 . . ?
N4 B1 N2 109.8(6) . . ?
N4 B1 N6 109.3(5) . . ?
N2 B1 N6 107.9(6) . . ?
N4 B1 H1 111(3) . . ?
N2 B1 H1 113(3) . . ?
N6 B1 H1 105(4) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C17 C18 C19 107.4(6) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C57 C56 107.9(8) . . ?
N12 C57 C58 122.5(8) . . ?
C56 C57 C58 129.7(8) . . ?
N12 B2 N8 108.2(6) . . ?
N12 B2 N10 108.6(5) . . ?
N8 B2 N10 110.2(6) . . ?
N12 B2 H2 111(3) . . ?
N8 B2 H2 109(3) . . ?
N10 B2 H2 110(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C78 C79 C80 121.1(19) . . ?
C78 C79 H79A 107.1 . . ?
C80 C79 H79A 107.1 . . ?
C78 C79 H79B 107.1 . . ?
C80 C79 H79B 107.1 . . ?
H79A C79 H79B 106.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C76 C75 107.1(19) . . ?
C77 C76 H76A 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C77 C76 H76B 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
C76 C77 C78 103.4(17) . . ?
C76 C77 H77A 111.1 . . ?
C78 C77 H77A 111.1 . . ?
C76 C77 H77B 111.1 . . ?
C78 C77 H77B 111.1 . . ?
H77A C77 H77B 109.1 . . ?
C74 C75 C76 114.4(17) . . ?
C74 C75 H75A 108.7 . . ?
C76 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
C76 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C79 C78 C77 121.1(19) . . ?
C79 C78 H78A 107.1 . . ?
C77 C78 H78A 107.1 . . ?
C79 C78 H78B 107.1 . . ?
C77 C78 H78B 107.1 . . ?
H78A C78 H78B 106.8 . . ?
C60 C62 C63 110.0(13) . . ?
C60 C62 H62A 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C60 C62 H62B 109.7 . . ?
C63 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C59 C60 C62 106.6(16) . . ?
C59 C60 H60A 110.4 . . ?
C62 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
C62 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C63 C64 C65 104.4(19) . . ?
C63 C64 H64A 110.9 . . ?
C65 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
C65 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C64 C63 C62 110.7(18) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C66 C65 C64 115(2) . . ?
C66 C65 H65A 108.4 . . ?
C64 C65 H65A 108.4 . . ?
C66 C65 H65B 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C45 N7 N8 C47 -0.2(8) . . . . ?
W2 N7 N8 C47 177.2(5) . . . . ?
C45 N7 N8 B2 -179.1(6) . . . . ?
W2 N7 N8 B2 -1.7(8) . . . . ?
C32 N2 N1 C30 -0.4(8) . . . . ?
B1 N2 N1 C30 -179.9(6) . . . . ?
C32 N2 N1 W1 172.4(5) . . . . ?
B1 N2 N1 W1 -7.0(8) . . . . ?
C40 N5 N6 C42 1.2(7) . . . . ?
W1 N5 N6 C42 -173.8(5) . . . . ?
C40 N5 N6 B1 173.5(6) . . . . ?
W1 N5 N6 B1 -1.4(7) . . . . ?
C37 N4 N3 C35 -1.3(8) . . . . ?
B1 N4 N3 C35 179.5(6) . . . . ?
C37 N4 N3 W1 170.6(5) . . . . ?
B1 N4 N3 W1 -8.6(8) . . . . ?
C50 N9 N10 C52 -0.3(7) . . . . ?
W2 N9 N10 C52 178.0(4) . . . . ?
C50 N9 N10 B2 -179.4(6) . . . . ?
W2 N9 N10 B2 -1.1(7) . . . . ?
C55 N11 N12 C57 1.2(8) . . . . ?
W2 N11 N12 C57 -174.4(5) . . . . ?
C55 N11 N12 B2 176.5(6) . . . . ?
W2 N11 N12 B2 1.0(8) . . . . ?
C11 N13 C14 C15 -179.5(6) . . . . ?
C11 N13 C14 C13 -0.4(7) . . . . ?
C14 N13 C11 C10 -178.3(6) . . . . ?
C14 N13 C11 C12 0.1(7) . . . . ?
N13 C14 C13 C12 0.6(7) . . . . ?
C15 C14 C13 C12 179.7(6) . . . . ?
N13 C14 C15 C16 -0.2(11) . . . . ?
C13 C14 C15 C16 -179.2(7) . . . . ?
N13 C14 C15 C20 179.6(6) . . . . ?
C13 C14 C15 C20 0.6(10) . . . . ?
C21 C20 C15 C16 -114.1(8) . . . . ?
C25 C20 C15 C16 63.0(9) . . . . ?
C21 C20 C15 C14 66.1(9) . . . . ?
C25 C20 C15 C14 -116.7(7) . . . . ?
C22 C23 C26 W2 170.8(19) . . . . ?
C24 C23 C26 W2 -8(3) . . . . ?
C27 W2 C26 C23 -20(2) . . . . ?
C28 W2 C26 C23 68(2) . . . . ?
N9 W2 C26 C23 162(2) . . . . ?
N11 W2 C26 C23 -113(2) . . . . ?
N13 C11 C10 C19 -1.6(12) . . . 3_666 ?
C12 C11 C10 C19 -179.8(7) . . . 3_666 ?
N13 C11 C10 C7 176.7(6) . . . . ?
C12 C11 C10 C7 -1.6(10) . . . . ?
C8 C7 C10 C19 -108.8(8) . . . 3_666 ?
C6 C7 C10 C19 69.3(9) . . . 3_666 ?
C8 C7 C10 C11 72.8(9) . . . . ?
C6 C7 C10 C11 -109.1(7) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C26 C23 C24 C25 177.9(6) . . . . ?
C14 C13 C12 C11 -0.5(7) . . . . ?
N13 C11 C12 C13 0.2(7) . . . . ?
C10 C11 C12 C13 178.7(6) . . . . ?
C23 C24 C25 C20 -0.7(10) . . . . ?
C21 C20 C25 C24 1.4(10) . . . . ?
C15 C20 C25 C24 -175.9(6) . . . . ?
N4 N3 C35 C36 1.3(8) . . . . ?
W1 N3 C35 C36 -169.2(5) . . . . ?
N4 N3 C35 C34 -179.2(7) . . . . ?
W1 N3 C35 C34 10.3(11) . . . . ?
C6 C5 C4 C9 -1.7(11) . . . . ?
C6 C5 C4 C1 174.9(7) . . . . ?
C8 C7 C6 C5 0.7(11) . . . . ?
C10 C7 C6 C5 -177.4(7) . . . . ?
C4 C5 C6 C7 0.9(12) . . . . ?
C19 N14 C16 C15 -178.4(8) . . . . ?
C19 N14 C16 C17 -0.3(10) . . . . ?
C14 C15 C16 N14 2.9(13) . . . . ?
C20 C15 C16 N14 -176.8(7) . . . . ?
C14 C15 C16 C17 -174.8(8) . . . . ?
C20 C15 C16 C17 5.4(12) . . . . ?
N2 N1 C30 C31 0.7(8) . . . . ?
W1 N1 C30 C31 -170.6(5) . . . . ?
N2 N1 C30 C29 -178.9(7) . . . . ?
W1 N1 C30 C29 9.7(11) . . . . ?
C5 C4 C1 W1 -22(2) . . . . ?
C9 C4 C1 W1 154.9(14) . . . . ?
C2 W1 C1 C4 -30.8(16) . . . . ?
C3 W1 C1 C4 55.8(16) . . . . ?
N5 W1 C1 C4 -122.7(16) . . . . ?
N3 W1 C1 C4 152.1(16) . . . . ?
N1 W1 C1 C4 6(3) . . . . ?
N10 N9 C50 C51 0.0(7) . . . . ?
W2 N9 C50 C51 -178.0(4) . . . . ?
N10 N9 C50 C49 -179.7(6) . . . . ?
W2 N9 C50 C49 2.3(10) . . . . ?
C24 C23 C22 C21 1.1(10) . . . . ?
C26 C23 C22 C21 -177.3(6) . . . . ?
C6 C7 C8 C9 -1.5(10) . . . . ?
C10 C7 C8 C9 176.5(6) . . . . ?
C25 C20 C21 C22 -0.8(10) . . . . ?
C15 C20 C21 C22 176.4(6) . . . . ?
C23 C22 C21 C20 -0.4(11) . . . . ?
N1 N2 C32 C31 0.0(9) . . . . ?
B1 N2 C32 C31 179.4(7) . . . . ?
N1 N2 C32 C33 -176.7(7) . . . . ?
B1 N2 C32 C33 2.7(13) . . . . ?
N8 N7 C45 C46 0.5(8) . . . . ?
W2 N7 C45 C46 -176.3(5) . . . . ?
N8 N7 C45 C44 -178.1(7) . . . . ?
W2 N7 C45 C44 5.0(12) . . . . ?
N7 N8 C47 C46 -0.1(9) . . . . ?
B2 N8 C47 C46 178.6(7) . . . . ?
N7 N8 C47 C48 -179.8(8) . . . . ?
B2 N8 C47 C48 -1.2(13) . . . . ?
N2 C32 C31 C30 0.4(9) . . . . ?
C33 C32 C31 C30 176.7(9) . . . . ?
N1 C30 C31 C32 -0.7(9) . . . . ?
C29 C30 C31 C32 178.9(8) . . . . ?
N3 C35 C36 C37 -0.8(9) . . . . ?
C34 C35 C36 C37 179.8(8) . . . . ?
N12 N11 C55 C56 -1.0(8) . . . . ?
W2 N11 C55 C56 173.8(5) . . . . ?
N12 N11 C55 C54 177.9(7) . . . . ?
W2 N11 C55 C54 -7.2(11) . . . . ?
N3 N4 C37 C36 0.8(9) . . . . ?
B1 N4 C37 C36 179.9(7) . . . . ?
N3 N4 C37 C38 -178.3(8) . . . . ?
B1 N4 C37 C38 0.8(14) . . . . ?
C35 C36 C37 N4 -0.1(10) . . . . ?
C35 C36 C37 C38 179.0(10) . . . . ?
N14 C16 C17 C18 -0.1(11) . . . . ?
C15 C16 C17 C18 178.0(9) . . . . ?
N5 N6 C42 C41 -1.9(8) . . . . ?
B1 N6 C42 C41 -173.0(7) . . . . ?
N5 N6 C42 C43 179.3(7) . . . . ?
B1 N6 C42 C43 8.3(12) . . . . ?
C16 N14 C19 C10 178.1(8) . . . 3_666 ?
C16 N14 C19 C18 0.6(10) . . . . ?
N6 N5 C40 C41 0.0(8) . . . . ?
W1 N5 C40 C41 174.1(5) . . . . ?
N6 N5 C40 C39 -179.8(6) . . . . ?
W1 N5 C40 C39 -5.7(10) . . . . ?
N11 C55 C56 C57 0.5(10) . . . . ?
C54 C55 C56 C57 -178.3(8) . . . . ?
N9 N10 C52 C51 0.5(7) . . . . ?
B2 N10 C52 C51 179.4(6) . . . . ?
N9 N10 C52 C53 -177.3(6) . . . . ?
B2 N10 C52 C53 1.7(11) . . . . ?
N6 C42 C41 C40 1.8(9) . . . . ?
C43 C42 C41 C40 -179.5(8) . . . . ?
N5 C40 C41 C42 -1.1(9) . . . . ?
C39 C40 C41 C42 178.7(8) . . . . ?
C7 C8 C9 C4 0.7(11) . . . . ?
C5 C4 C9 C8 0.9(10) . . . . ?
C1 C4 C9 C8 -175.7(6) . . . . ?
N8 C47 C46 C45 0.4(10) . . . . ?
C48 C47 C46 C45 -179.9(10) . . . . ?
N7 C45 C46 C47 -0.5(10) . . . . ?
C44 C45 C46 C47 178.0(8) . . . . ?
N10 C52 C51 C50 -0.4(8) . . . . ?
C53 C52 C51 C50 177.1(7) . . . . ?
N9 C50 C51 C52 0.2(8) . . . . ?
C49 C50 C51 C52 180.0(7) . . . . ?
C37 N4 B1 N2 -114.3(8) . . . . ?
N3 N4 B1 N2 64.7(8) . . . . ?
C37 N4 B1 N6 127.5(8) . . . . ?
N3 N4 B1 N6 -53.5(8) . . . . ?
C32 N2 B1 N4 126.5(7) . . . . ?
N1 N2 B1 N4 -54.2(8) . . . . ?
C32 N2 B1 N6 -114.5(7) . . . . ?
N1 N2 B1 N6 64.8(7) . . . . ?
C42 N6 B1 N4 -130.3(7) . . . . ?
N5 N6 B1 N4 59.4(7) . . . . ?
C42 N6 B1 N2 110.4(8) . . . . ?
N5 N6 B1 N2 -59.9(7) . . . . ?
C16 C17 C18 C19 0.4(12) . . . . ?
N14 C19 C18 C17 -0.6(11) . . . . ?
C10 C19 C18 C17 -178.2(9) 3_666 . . . ?
N11 N12 C57 C56 -0.8(9) . . . . ?
B2 N12 C57 C56 -175.6(7) . . . . ?
N11 N12 C57 C58 179.5(8) . . . . ?
B2 N12 C57 C58 4.7(13) . . . . ?
C55 C56 C57 N12 0.2(10) . . . . ?
C55 C56 C57 C58 179.8(9) . . . . ?
C57 N12 B2 N8 112.7(8) . . . . ?
N11 N12 B2 N8 -61.6(8) . . . . ?
C57 N12 B2 N10 -127.7(8) . . . . ?
N11 N12 B2 N10 58.1(8) . . . . ?
C47 N8 B2 N12 -117.5(8) . . . . ?
N7 N8 B2 N12 61.1(8) . . . . ?
C47 N8 B2 N10 123.8(8) . . . . ?
N7 N8 B2 N10 -57.6(8) . . . . ?
C52 N10 B2 N12 123.1(7) . . . . ?
N9 N10 B2 N12 -58.0(8) . . . . ?
C52 N10 B2 N8 -118.5(7) . . . . ?
N9 N10 B2 N8 60.4(7) . . . . ?
C75 C76 C77 C78 177.8(17) . . . . ?
C77 C76 C75 C74 -75(3) . . . . ?
C80 C79 C78 C77 173.4(19) . . . . ?
C76 C77 C78 C79 175.7(19) . . . . ?
C63 C62 C60 C59 -170.7(17) . . . . ?
C65 C64 C63 C62 -143(2) . . . . ?
C60 C62 C63 C64 -172.0(18) . . . . ?
C63 C64 C65 C66 169(2) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.095


_chemical_properties_physical    Heat-sensitive,Light-sensitive
####################################################################### 
# 
# 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_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 2008532'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT201_Compound_9          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         33 Report
RESPONSE: One of the two independent molecules exhibited full molecule disorder
in a ca. 56:44 ratio and each component was modelled isotropically.
;
_vrf_PLAT109_Compound_9          
;
PROBLEM: Twinning Matrix is inverted Laue group operation          ? Check 
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H26 B N7 O2 W'
_chemical_formula_sum            'C23 H26 B N7 O2 W'
_chemical_formula_weight         627.17

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'
B B 0.0090 0.0039 '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'

_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'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   31.9296(6)
_cell_length_b                   8.15350(10)
_cell_length_c                   18.8459(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4906.30(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    11510
_cell_measurement_theta_min      5.4580
_cell_measurement_theta_max      70.5300

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    9.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            27305
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         70.870
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             8918
_reflns_number_gt                8288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.893
_reflns_Friedel_fraction_full    0.911

_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. 
;

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+28.1869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3299 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.005(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8918
_refine_ls_number_parameters     610
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.04636(2) 0.13463(6) 0.08306(4) 0.02667(13) Uani 1 1 d . . . . .
W2 W 0.20056(4) 0.52692(15) 0.43575(8) 0.0451(4) Uani 0.563(3) 1 d D . P A 1
W3 W 0.21587(5) 0.5858(2) 0.37836(11) 0.0505(6) Uani 0.437(3) 1 d D . P A 2
N5 N 0.0800(3) 0.0092(13) 0.1713(5) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.0325(4) 0.3080(13) 0.1694(6) 0.031(2) Uani 1 1 d . . . . .
N2 N -0.0138(3) -0.0121(14) 0.2033(6) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.0207(3) 0.2558(13) 0.2355(5) 0.029(2) Uani 1 1 d . . . . .
O2 O -0.0108(4) 0.2979(17) -0.0327(6) 0.060(3) Uani 1 1 d . . . . .
N1 N -0.0094(3) -0.0060(14) 0.1315(6) 0.030(2) Uani 1 1 d . . . . .
O1 O 0.0623(4) -0.1408(12) -0.0310(6) 0.055(3) Uani 1 1 d . . . . .
N6 N 0.0621(3) -0.0050(12) 0.2359(5) 0.028(2) Uani 1 1 d . . . . .
N17 N 0.1924(7) 0.499(3) 0.2669(14) 0.029(6) Uiso 0.563(3) 1 d . . P A 1
C22 C 0.0116(4) 0.3849(15) 0.2768(8) 0.036(3) Uani 1 1 d . . . . .
C2 C 0.0563(5) -0.0451(16) 0.0102(8) 0.038(3) Uani 1 1 d . . . . .
C17 C 0.0876(5) -0.0976(15) 0.2779(7) 0.035(3) Uani 1 1 d . . . . .
N11 N 0.2289(7) 0.783(3) 0.3008(13) 0.030(5) Uiso 0.563(3) 1 d . . P A 1
C16 C 0.1224(4) -0.138(2) 0.2393(8) 0.044(3) Uani 1 1 d . . . . .
H16 H 0.145212 -0.199574 0.254640 0.053 Uiso 1 1 calc R U . . .
N14 N 0.2662(9) 0.507(3) 0.3041(17) 0.050(6) Uiso 0.563(3) 1 d . . P A 1
C3 C 0.0095(5) 0.237(2) 0.0122(9) 0.049(4) Uani 1 1 d . . . . .
C15 C 0.1165(4) -0.0693(19) 0.1719(8) 0.040(3) Uani 1 1 d . . . . .
B1 B 0.0190(5) 0.0706(19) 0.2514(8) 0.031(3) Uani 1 1 d D . . . .
H1 H 0.0105(5) 0.0502(19) 0.3096(16) 0.037 Uiso 1 1 calc DR U . . .
C14 C 0.1455(5) -0.075(3) 0.1105(10) 0.064(5) Uani 1 1 d . . . . .
H14A H 0.129993 -0.096919 0.067996 0.096 Uiso 1 1 calc R U . . .
H14B H 0.165947 -0.159392 0.117781 0.096 Uiso 1 1 calc R U . . .
H14C H 0.159483 0.029247 0.105995 0.096 Uiso 1 1 calc R U . . .
C11 C -0.0661(5) -0.152(2) 0.1583(10) 0.048(4) Uani 1 1 d . . . . .
H11 H -0.090172 -0.215200 0.153892 0.058 Uiso 1 1 calc R U . . .
C21 C 0.0184(5) 0.5230(17) 0.2381(9) 0.046(4) Uani 1 1 d . . . . .
H21 H 0.014771 0.630122 0.253985 0.055 Uiso 1 1 calc R U . . .
C20 C 0.0316(5) 0.4767(15) 0.1709(8) 0.039(3) Uani 1 1 d . . . . .
C4 C 0.1098(4) 0.3074(15) -0.0283(7) 0.032(3) Uani 1 1 d . . . . .
C9 C -0.0476(6) -0.115(2) 0.0242(11) 0.058(5) Uani 1 1 d . . . . .
H9A H -0.033030 -0.212069 0.009207 0.087 Uiso 1 1 calc R U . . .
H9B H -0.036674 -0.021702 -0.000701 0.087 Uiso 1 1 calc R U . . .
H9C H -0.076914 -0.126542 0.013928 0.087 Uiso 1 1 calc R U . . .
C141 C 0.1394(12) 0.379(4) 0.3140(19) 0.048(8) Uiso 0.563(3) 1 d . . P A 1
C125 C 0.2264(12) 0.965(5) 0.314(3) 0.036(9) Uiso 0.437(3) 1 d . . P A 2
C18 C 0.0772(6) -0.138(2) 0.3525(8) 0.053(4) Uani 1 1 d . . . . .
H18A H 0.075157 -0.039191 0.379720 0.080 Uiso 1 1 calc R U . . .
H18B H 0.098730 -0.206911 0.372030 0.080 Uiso 1 1 calc R U . . .
H18C H 0.050889 -0.195408 0.354009 0.080 Uiso 1 1 calc R U . . .
C10 C -0.0416(4) -0.0913(19) 0.1034(8) 0.040(4) Uani 1 1 d . . . . .
C1 C 0.0853(4) 0.2371(16) 0.0296(7) 0.036(3) Uani 1 1 d . . . . .
N7 N 0.1182(4) 0.5201(19) -0.1151(9) 0.062(4) Uani 1 1 d . . . . .
C12 C -0.0481(4) -0.0997(18) 0.2197(9) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.0987(4) 0.452(2) -0.0610(10) 0.051(4) Uani 1 1 d . . . . .
H5 H 0.075300 0.506741 -0.043259 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1515(6) 0.442(2) -0.1396(10) 0.057(5) Uani 1 1 d . . . . .
H6 H 0.165556 0.487048 -0.178244 0.068 Uiso 1 1 calc R U . . .
C133 C 0.3228(11) 0.369(4) 0.3371(19) 0.046(7) Uiso 0.563(3) 1 d . . P A 1
H133 H 0.349127 0.320603 0.336527 0.055 Uiso 0.563(3) 1 calc R U P A 1
C23 C -0.0050(6) 0.365(2) 0.3499(10) 0.059(4) Uani 1 1 d . . . . .
H23A H -0.034527 0.343261 0.347927 0.088 Uiso 1 1 calc R U . . .
H23B H -0.000264 0.464355 0.376300 0.088 Uiso 1 1 calc R U . . .
H23C H 0.009015 0.275715 0.372894 0.088 Uiso 1 1 calc R U . . .
C136 C 0.3172(12) 0.422(5) 0.240(2) 0.050(9) Uiso 0.437(3) 1 d . . P A 2
B3 B 0.2514(8) 0.612(3) 0.2188(15) 0.019(3) Uiso 0.437(3) 1 d D . P A 2
H3 H 0.2639(9) 0.618(3) 0.162(2) 0.023 Uiso 0.437(3) 1 calc DR U P A 2
C13 C -0.0618(6) -0.127(2) 0.2946(10) 0.063(5) Uani 1 1 d . . . . .
H13A H -0.068809 -0.023081 0.315771 0.094 Uiso 1 1 calc R U . . .
H13B H -0.039410 -0.176618 0.320881 0.094 Uiso 1 1 calc R U . . .
H13C H -0.085819 -0.197070 0.295209 0.094 Uiso 1 1 calc R U . . .
N16 N 0.1711(6) 0.465(2) 0.3338(12) 0.034(4) Uiso 0.563(3) 1 d . . P A 1
C131 C 0.2949(9) 0.367(3) 0.3921(17) 0.042(6) Uiso 0.563(3) 1 d . . P A 1
C8 C 0.1449(6) 0.232(2) -0.0554(12) 0.068(6) Uani 1 1 d . . . . .
H8 H 0.154430 0.133996 -0.036246 0.082 Uiso 1 1 calc R U . . .
C124 C 0.2050(12) 1.041(5) 0.377(2) 0.049(9) Uiso 0.437(3) 1 d . . P A 2
H12G H 0.224450 1.048597 0.415302 0.074 Uiso 0.437(3) 1 calc R U P A 2
H12H H 0.181744 0.973155 0.390420 0.074 Uiso 0.437(3) 1 calc R U P A 2
H12I H 0.195122 1.148031 0.364312 0.074 Uiso 0.437(3) 1 calc R U P A 2
B2 B 0.2334(6) 0.606(3) 0.2681(12) 0.019(3) Uiso 0.563(3) 1 d D . P A 1
H2 H 0.2438(7) 0.623(3) 0.2104(19) 0.023 Uiso 0.563(3) 1 calc DR U P A 1
C146 C 0.1818(19) 0.464(9) 0.161(3) 0.08(2) Uiso 0.437(3) 1 d D . P A 2
C7 C 0.1660(7) 0.305(2) -0.1121(14) 0.086(8) Uani 1 1 d . . . . .
H7 H 0.190074 0.256658 -0.130395 0.104 Uiso 1 1 calc R U . . .
C127 C 0.2580(12) 0.931(5) 0.214(2) 0.042(8) Uiso 0.437(3) 1 d . . P A 2
C117 C 0.2145(11) 0.383(5) 0.439(2) 0.048(8) Uiso 0.437(3) 1 d . . P A 2
C145 C 0.1682(8) 0.433(3) 0.2159(15) 0.042(6) Uiso 0.563(3) 1 d . . P A 1
O102 O 0.2546(8) 0.640(3) 0.5635(15) 0.083(8) Uiso 0.563(3) 1 d . . P A 1
C106 C 0.0968(10) 0.574(4) 0.695(2) 0.060(8) Uiso 0.563(3) 1 d . . P A 1
H106 H 0.084059 0.581675 0.739675 0.073 Uiso 0.563(3) 1 calc R U P A 1
C143 C 0.1342(10) 0.358(4) 0.2445(17) 0.050(7) Uiso 0.563(3) 1 d . . P A 1
H143 H 0.112491 0.304899 0.221070 0.059 Uiso 0.563(3) 1 calc R U P A 1
N15 N 0.2819(10) 0.508(4) 0.2607(18) 0.048(7) Uiso 0.437(3) 1 d . . P A 2
C122 C 0.2456(12) 0.987(5) 0.225(2) 0.062(9) Uiso 0.563(3) 1 d . . P A 1
H12A H 0.272985 1.031802 0.233669 0.093 Uiso 0.563(3) 1 calc R U P A 1
H12B H 0.227603 1.070902 0.206807 0.093 Uiso 0.563(3) 1 calc R U P A 1
H12C H 0.247678 0.899075 0.191433 0.093 Uiso 0.563(3) 1 calc R U P A 1
C104 C 0.1342(8) 0.564(4) 0.5653(13) 0.051(7) Uiso 0.563(3) 1 d D . P A 1
N18 N 0.2083(11) 0.520(4) 0.215(2) 0.060(9) Uiso 0.437(3) 1 d . . P A 2
C105 C 0.1516(9) 0.502(3) 0.6232(15) 0.045(6) Uiso 0.563(3) 1 d . . P A 1
H105 H 0.178198 0.456683 0.618306 0.054 Uiso 0.563(3) 1 calc R U P A 1
O101 O 0.2616(10) 0.741(4) 0.5097(19) 0.075(9) Uiso 0.437(3) 1 d . . P A 2
N12 N 0.2074(6) 0.753(3) 0.3788(13) 0.046(5) Uiso 0.563(3) 1 d . . P A 1
C116 C 0.2372(10) 0.599(4) 0.5164(19) 0.058(8) Uiso 0.563(3) 1 d . . P A 1
C101 C 0.1586(9) 0.562(4) 0.5006(15) 0.060(8) Uiso 0.563(3) 1 d D . P A 1
C102 C 0.1972(10) 0.313(4) 0.4908(16) 0.045(6) Uiso 0.563(3) 1 d . . P A 1
C19 C 0.0431(5) 0.5802(17) 0.1087(7) 0.043(4) Uani 1 1 d . . . . .
H19A H 0.023451 0.561938 0.070938 0.065 Uiso 1 1 calc R U . . .
H19B H 0.070740 0.551556 0.092852 0.065 Uiso 1 1 calc R U . . .
H19C H 0.042563 0.693738 0.122120 0.065 Uiso 1 1 calc R U . . .
C142 C 0.1535(13) 0.407(5) 0.2626(19) 0.053(9) Uiso 0.437(3) 1 d D . P A 2
N9 N 0.1339(9) 0.499(4) 0.6911(16) 0.065(7) Uiso 0.563(3) 1 d . . P A 1
C108 C 0.0918(11) 0.633(5) 0.575(3) 0.067(9) Uiso 0.563(3) 1 d . . P A 1
H108 H 0.076257 0.669550 0.536211 0.080 Uiso 0.563(3) 1 calc R U P A 1
C107 C 0.0769(18) 0.640(7) 0.639(3) 0.078(13) Uiso 0.563(3) 1 d . . P A 1
H107 H 0.051486 0.693312 0.646860 0.093 Uiso 0.563(3) 1 calc R U P A 1
O104 O 0.1912(10) 0.195(4) 0.5233(19) 0.100(9) Uiso 0.563(3) 1 d . . P A 1
N13 N 0.2594(7) 0.451(3) 0.3747(14) 0.043(5) Uiso 0.563(3) 1 d . . P A 1
C139 C 0.1101(10) 0.319(4) 0.374(2) 0.063(8) Uiso 0.563(3) 1 d . . P A 1
H13D H 0.123924 0.235378 0.400493 0.095 Uiso 0.563(3) 1 calc R U P A 1
H13E H 0.084944 0.275780 0.353033 0.095 Uiso 0.563(3) 1 calc R U P A 1
H13F H 0.103236 0.409543 0.404122 0.095 Uiso 0.563(3) 1 calc R U P A 1
N10 N 0.2468(9) 0.773(4) 0.2419(18) 0.050(7) Uiso 0.437(3) 1 d . . P A 2
C144 C 0.1479(15) 0.390(6) 0.192(2) 0.075(13) Uiso 0.437(3) 1 d D . P A 2
H144 H 0.125659 0.339303 0.168713 0.090 Uiso 0.437(3) 1 calc R U P A 2
C118 C 0.1802(12) 0.950(5) 0.470(2) 0.068(9) Uiso 0.563(3) 1 d . . P A 1
H11A H 0.158546 0.870901 0.478141 0.102 Uiso 0.563(3) 1 calc R U P A 1
H11B H 0.168239 1.058067 0.468507 0.102 Uiso 0.563(3) 1 calc R U P A 1
H11C H 0.200599 0.944216 0.507076 0.102 Uiso 0.563(3) 1 calc R U P A 1
C137 C 0.3211(11) 0.500(5) 0.215(2) 0.066(9) Uiso 0.563(3) 1 d . . P A 1
H13G H 0.302839 0.460363 0.178382 0.099 Uiso 0.563(3) 1 calc R U P A 1
H13H H 0.348374 0.452568 0.209307 0.099 Uiso 0.563(3) 1 calc R U P A 1
H13I H 0.323187 0.617519 0.211671 0.099 Uiso 0.563(3) 1 calc R U P A 1
C113 C 0.1092(12) 0.781(5) 0.591(3) 0.067(11) Uiso 0.437(3) 1 d . . P A 2
H113 H 0.108013 0.879374 0.616013 0.080 Uiso 0.437(3) 1 calc R U P A 2
C110 C 0.1410(12) 0.641(5) 0.491(2) 0.057(10) Uiso 0.437(3) 1 d D . P A 2
N8 N 0.0899(17) 0.500(7) 0.561(3) 0.105(16) Uiso 0.437(3) 1 d . . P A 2
C114 C 0.1361(15) 0.770(7) 0.532(3) 0.074(13) Uiso 0.437(3) 1 d . . P A 2
H114 H 0.151805 0.862611 0.520472 0.088 Uiso 0.437(3) 1 calc R U P A 2
C111 C 0.118(2) 0.507(9) 0.505(4) 0.10(2) Uiso 0.437(3) 1 d . . P A 2
H111 H 0.121531 0.415503 0.476213 0.123 Uiso 0.437(3) 1 calc R U P A 2
C128 C 0.2753(19) 0.935(8) 0.139(3) 0.093(17) Uiso 0.437(3) 1 d . . P A 2
H12J H 0.298208 0.859242 0.135352 0.139 Uiso 0.437(3) 1 calc R U P A 2
H12K H 0.284905 1.043615 0.128369 0.139 Uiso 0.437(3) 1 calc R U P A 2
H12L H 0.253649 0.904327 0.106372 0.139 Uiso 0.437(3) 1 calc R U P A 2
C149 C 0.2460(11) 0.679(5) 0.461(2) 0.047(8) Uiso 0.437(3) 1 d . . P A 2
C119 C 0.2002(10) 0.916(4) 0.4028(18) 0.051(7) Uiso 0.563(3) 1 d . . P A 1
C134 C 0.3352(10) 0.350(4) 0.2973(19) 0.039(7) Uiso 0.437(3) 1 d . . P A 2
H134 H 0.360186 0.291486 0.298480 0.046 Uiso 0.437(3) 1 calc R U P A 2
C148 C 0.1948(15) 0.491(6) 0.086(3) 0.085(13) Uiso 0.437(3) 1 d D . P A 2
H14G H 0.218898 0.561000 0.084396 0.127 Uiso 0.437(3) 1 calc R U P A 2
H14H H 0.172197 0.541374 0.060167 0.127 Uiso 0.437(3) 1 calc R U P A 2
H14I H 0.201490 0.387360 0.064245 0.127 Uiso 0.437(3) 1 calc R U P A 2
C138 C 0.3310(14) 0.419(6) 0.164(2) 0.062(11) Uiso 0.437(3) 1 d . . P A 2
H13J H 0.314495 0.340619 0.137948 0.093 Uiso 0.437(3) 1 calc R U P A 2
H13K H 0.360012 0.388967 0.161082 0.093 Uiso 0.437(3) 1 calc R U P A 2
H13L H 0.327217 0.525931 0.143163 0.093 Uiso 0.437(3) 1 calc R U P A 2
O103 O 0.2158(17) 0.288(7) 0.480(3) 0.124(18) Uiso 0.437(3) 1 d . . P A 2
C140 C 0.1266(16) 0.355(6) 0.323(2) 0.062(14) Uiso 0.437(3) 1 d D . P A 2
H14J H 0.097752 0.359670 0.308618 0.093 Uiso 0.437(3) 1 calc R U P A 2
H14K H 0.131163 0.425930 0.362408 0.093 Uiso 0.437(3) 1 calc R U P A 2
H14L H 0.133603 0.244125 0.335656 0.093 Uiso 0.437(3) 1 calc R U P A 2
C123 C 0.2125(11) 1.009(5) 0.344(2) 0.056(8) Uiso 0.563(3) 1 d . . P A 1
H123 H 0.209631 1.122217 0.342212 0.067 Uiso 0.563(3) 1 calc R U P A 1
C121 C 0.2282(10) 0.923(5) 0.292(2) 0.047(9) Uiso 0.563(3) 1 d . . P A 1
C147 C 0.1822(13) 0.450(6) 0.141(3) 0.062(12) Uiso 0.563(3) 1 d . . P A 1
H14D H 0.162276 0.397778 0.109873 0.094 Uiso 0.563(3) 1 calc R U P A 1
H14E H 0.184167 0.564336 0.128615 0.094 Uiso 0.563(3) 1 calc R U P A 1
H14F H 0.209100 0.399338 0.134883 0.094 Uiso 0.563(3) 1 calc R U P A 1
C126 C 0.2427(13) 1.041(6) 0.261(3) 0.057(10) Uiso 0.437(3) 1 d . . P A 2
H126 H 0.243826 1.154457 0.255442 0.068 Uiso 0.437(3) 1 calc R U P A 2
C129 C 0.3001(12) 0.283(5) 0.462(2) 0.069(9) Uiso 0.563(3) 1 d . . P A 1
H12D H 0.291067 0.354120 0.499496 0.104 Uiso 0.563(3) 1 calc R U P A 1
H12E H 0.329072 0.255033 0.468906 0.104 Uiso 0.563(3) 1 calc R U P A 1
H12F H 0.283568 0.184324 0.462595 0.104 Uiso 0.563(3) 1 calc R U P A 1
C135 C 0.3046(10) 0.457(4) 0.2825(19) 0.054(8) Uiso 0.563(3) 1 d . . P A 1
C132 C 0.3070(14) 0.385(4) 0.357(2) 0.041(8) Uiso 0.437(3) 1 d . . P A 2
C130 C 0.3097(13) 0.332(5) 0.428(3) 0.058(10) Uiso 0.437(3) 1 d . . P A 2
H13M H 0.306816 0.214653 0.429527 0.088 Uiso 0.437(3) 1 calc R U P A 2
H13N H 0.287812 0.381695 0.455219 0.088 Uiso 0.437(3) 1 calc R U P A 2
H13O H 0.336431 0.362521 0.447117 0.088 Uiso 0.437(3) 1 calc R U P A 2
C112 C 0.083(3) 0.642(14) 0.615(6) 0.12(3) Uiso 0.437(3) 1 d . . P A 2
H112 H 0.065559 0.639296 0.654474 0.141 Uiso 0.437(3) 1 calc R U P A 2
C109 C 0.1721(11) 0.647(5) 0.433(2) 0.063(10) Uiso 0.437(3) 1 d D . P A 2
N17A N 0.1856(11) 0.486(5) 0.287(2) 0.044(10) Uiso 0.437(3) 1 d . . P A 2
N14A N 0.2723(9) 0.478(4) 0.332(2) 0.036(7) Uiso 0.437(3) 1 d . . P A 2
N11A N 0.2206(10) 0.776(4) 0.3204(19) 0.036(8) Uiso 0.437(3) 1 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 C1 1.804(15) . ?
W1 C3 1.964(19) . ?
W1 C2 2.033(15) . ?
W1 N3 2.201(10) . ?
W1 N5 2.228(10) . ?
W1 N1 2.305(10) . ?
W2 C101 1.84(2) . ?
W2 C116 2.01(3) . ?
W2 C102 2.03(3) . ?
W2 N12 2.14(2) . ?
W2 N16 2.20(2) . ?
W2 N13 2.29(2) . ?
W3 C109 1.81(2) . ?
W3 N11A 1.90(3) . ?
W3 C149 1.98(4) . ?
W3 C117 2.01(4) . ?
W3 N17A 2.14(4) . ?
W3 N14A 2.19(3) . ?
N5 C15 1.331(17) . ?
N5 N6 1.351(14) . ?
N3 N4 1.369(15) . ?
N3 C20 1.376(16) . ?
N2 C12 1.344(17) . ?
N2 N1 1.363(16) . ?
N2 B1 1.540(18) . ?
N4 C22 1.340(17) . ?
N4 B1 1.540(18) . ?
O2 C3 1.18(2) . ?
N1 C10 1.350(17) . ?
O1 C2 1.118(18) . ?
N6 C17 1.364(16) . ?
N6 B1 1.534(18) . ?
N17 C145 1.35(4) . ?
N17 N16 1.46(3) . ?
N17 B2 1.57(3) . ?
C22 C21 1.36(2) . ?
C22 C23 1.49(2) . ?
C17 C16 1.37(2) . ?
C17 C18 1.48(2) . ?
N11 C121 1.16(4) . ?
N11 B2 1.57(3) . ?
N11 N12 1.64(3) . ?
C16 C15 1.40(2) . ?
C16 H16 0.9300 . ?
N14 C135 1.36(4) . ?
N14 N13 1.42(4) . ?
N14 B2 1.49(4) . ?
C15 C14 1.48(2) . ?
B1 H1 1.14(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 C12 1.36(2) . ?
C11 C10 1.39(2) . ?
C11 H11 0.9300 . ?
C21 C20 1.39(2) . ?
C21 H21 0.9300 . ?
C20 C19 1.49(2) . ?
C4 C8 1.38(2) . ?
C4 C5 1.38(2) . ?
C4 C1 1.460(19) . ?
C9 C10 1.52(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C141 N16 1.28(4) . ?
C141 C143 1.33(5) . ?
C141 C139 1.54(5) . ?
C125 C126 1.28(6) . ?
C125 C124 1.50(6) . ?
C125 N11A 1.56(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N7 C5 1.32(2) . ?
N7 C6 1.32(2) . ?
C12 C13 1.49(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.32(3) . ?
C6 H6 0.9300 . ?
C133 C131 1.37(4) . ?
C133 C135 1.38(5) . ?
C133 H133 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C136 C134 1.35(6) . ?
C136 N15 1.38(5) . ?
C136 C138 1.51(6) . ?
B3 N10 1.39(4) . ?
B3 N15 1.52(4) . ?
B3 N18 1.57(4) . ?
B3 H3 1.15(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C131 N13 1.37(4) . ?
C131 C129 1.50(5) . ?
C8 C7 1.39(3) . ?
C8 H8 0.9300 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
B2 H2 1.15(3) . ?
C146 C144 1.36(3) . ?
C146 N18 1.40(8) . ?
C146 C148 1.50(3) . ?
C7 H7 0.9300 . ?
C127 C126 1.34(6) . ?
C127 N10 1.43(5) . ?
C127 C128 1.52(7) . ?
C117 O103 1.10(6) . ?
C145 C143 1.36(4) . ?
C145 C147 1.49(5) . ?
O102 C116 1.10(4) . ?
C106 N9 1.34(4) . ?
C106 C107 1.34(7) . ?
C106 H106 0.9300 . ?
C143 H143 0.9300 . ?
N15 N14A 1.39(5) . ?
C122 C121 1.48(5) . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C104 C105 1.33(4) . ?
C104 C101 1.45(2) . ?
C104 C108 1.48(5) . ?
N18 N17A 1.56(5) . ?
C105 N9 1.40(4) . ?
C105 H105 0.9300 . ?
O101 C149 1.16(5) . ?
N12 C119 1.42(4) . ?
C102 O104 1.15(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C142 N17A 1.29(5) . ?
C142 C144 1.35(3) . ?
C142 C140 1.48(3) . ?
C108 C107 1.31(8) . ?
C108 H108 0.9300 . ?
C107 H107 0.9300 . ?
C139 H13D 0.9600 . ?
C139 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
N10 N11A 1.70(5) . ?
C144 H144 0.9300 . ?
C118 C119 1.44(5) . ?
C118 H11A 0.9600 . ?
C118 H11B 0.9600 . ?
C118 H11C 0.9600 . ?
C137 C135 1.42(5) . ?
C137 H13G 0.9600 . ?
C137 H13H 0.9600 . ?
C137 H13I 0.9600 . ?
C113 C114 1.41(7) . ?
C113 C112 1.49(11) . ?
C113 H113 0.9300 . ?
C110 C114 1.31(6) . ?
C110 C111 1.34(8) . ?
C110 C109 1.46(3) . ?
N8 C111 1.39(8) . ?
N8 C112 1.56(12) . ?
C114 H114 0.9300 . ?
C111 H111 0.9300 . ?
C128 H12J 0.9600 . ?
C128 H12K 0.9600 . ?
C128 H12L 0.9600 . ?
C119 C123 1.40(5) . ?
C134 C132 1.47(5) . ?
C134 H134 0.9300 . ?
C148 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?
C138 H13J 0.9600 . ?
C138 H13K 0.9600 . ?
C138 H13L 0.9600 . ?
C140 H14J 0.9600 . ?
C140 H14K 0.9600 . ?
C140 H14L 0.9600 . ?
C123 C121 1.30(5) . ?
C123 H123 0.9300 . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C126 H126 0.9300 . ?
C129 H12D 0.9600 . ?
C129 H12E 0.9600 . ?
C129 H12F 0.9600 . ?
C132 C130 1.41(6) . ?
C132 N14A 1.42(5) . ?
C130 H13M 0.9600 . ?
C130 H13N 0.9600 . ?
C130 H13O 0.9600 . ?
C112 H112 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 80.6(6) . . ?
C1 W1 C2 81.3(6) . . ?
C3 W1 C2 86.5(6) . . ?
C1 W1 N3 104.7(5) . . ?
C3 W1 N3 96.3(5) . . ?
C2 W1 N3 173.7(5) . . ?
C1 W1 N5 107.3(5) . . ?
C3 W1 N5 172.0(5) . . ?
C2 W1 N5 95.6(5) . . ?
N3 W1 N5 80.8(4) . . ?
C1 W1 N1 169.3(5) . . ?
C3 W1 N1 91.0(5) . . ?
C2 W1 N1 91.7(5) . . ?
N3 W1 N1 82.6(4) . . ?
N5 W1 N1 81.3(4) . . ?
C101 W2 C116 82.9(15) . . ?
C101 W2 C102 75.8(14) . . ?
C116 W2 C102 84.0(13) . . ?
C101 W2 N12 105.9(13) . . ?
C116 W2 N12 94.0(12) . . ?
C102 W2 N12 177.2(10) . . ?
C101 W2 N16 107.8(12) . . ?
C116 W2 N16 168.3(11) . . ?
C102 W2 N16 103.0(10) . . ?
N12 W2 N16 78.7(8) . . ?
C101 W2 N13 167.4(13) . . ?
C116 W2 N13 88.9(11) . . ?
C102 W2 N13 93.9(11) . . ?
N12 W2 N13 84.1(8) . . ?
N16 W2 N13 81.3(8) . . ?
C109 W3 N11A 99.5(17) . . ?
C109 W3 C149 79.5(18) . . ?
N11A W3 C149 95.7(15) . . ?
C109 W3 C117 83.5(17) . . ?
N11A W3 C117 176.6(14) . . ?
C149 W3 C117 83.3(16) . . ?
C109 W3 N17A 102.7(18) . . ?
N11A W3 N17A 83.1(14) . . ?
C149 W3 N17A 177.6(16) . . ?
C117 W3 N17A 97.9(15) . . ?
C109 W3 N14A 167.5(17) . . ?
N11A W3 N14A 91.8(14) . . ?
C149 W3 N14A 94.2(14) . . ?
C117 W3 N14A 85.0(14) . . ?
N17A W3 N14A 83.8(13) . . ?
C15 N5 N6 108.8(10) . . ?
C15 N5 W1 130.5(9) . . ?
N6 N5 W1 120.5(8) . . ?
N4 N3 C20 106.7(10) . . ?
N4 N3 W1 121.9(8) . . ?
C20 N3 W1 131.4(10) . . ?
C12 N2 N1 109.4(12) . . ?
C12 N2 B1 130.7(13) . . ?
N1 N2 B1 119.9(10) . . ?
C22 N4 N3 110.1(10) . . ?
C22 N4 B1 130.5(11) . . ?
N3 N4 B1 119.4(10) . . ?
C10 N1 N2 107.0(11) . . ?
C10 N1 W1 133.6(9) . . ?
N2 N1 W1 119.4(8) . . ?
N5 N6 C17 108.5(10) . . ?
N5 N6 B1 121.1(10) . . ?
C17 N6 B1 130.4(11) . . ?
C145 N17 N16 106(2) . . ?
C145 N17 B2 135(2) . . ?
N16 N17 B2 118.9(19) . . ?
N4 C22 C21 107.8(13) . . ?
N4 C22 C23 122.1(13) . . ?
C21 C22 C23 130.0(14) . . ?
O1 C2 W1 178.1(13) . . ?
N6 C17 C16 108.1(12) . . ?
N6 C17 C18 122.7(13) . . ?
C16 C17 C18 129.2(13) . . ?
C121 N11 B2 149(3) . . ?
C121 N11 N12 105(3) . . ?
B2 N11 N12 104.5(18) . . ?
C17 C16 C15 106.1(12) . . ?
C17 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
C135 N14 N13 109(3) . . ?
C135 N14 B2 132(3) . . ?
N13 N14 B2 120(2) . . ?
O2 C3 W1 176.4(13) . . ?
N5 C15 C16 108.5(13) . . ?
N5 C15 C14 123.7(13) . . ?
C16 C15 C14 127.8(13) . . ?
N6 B1 N2 108.8(10) . . ?
N6 B1 N4 109.1(10) . . ?
N2 B1 N4 109.8(11) . . ?
N6 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C11 C10 106.6(13) . . ?
C12 C11 H11 126.7 . . ?
C10 C11 H11 126.7 . . ?
C22 C21 C20 108.2(12) . . ?
C22 C21 H21 125.9 . . ?
C20 C21 H21 125.9 . . ?
N3 C20 C21 107.3(13) . . ?
N3 C20 C19 123.0(13) . . ?
C21 C20 C19 129.7(12) . . ?
C8 C4 C5 115.2(13) . . ?
C8 C4 C1 122.7(13) . . ?
C5 C4 C1 122.1(12) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N16 C141 C143 117(3) . . ?
N16 C141 C139 116(3) . . ?
C143 C141 C139 127(3) . . ?
C126 C125 C124 127(4) . . ?
C126 C125 N11A 126(5) . . ?
C124 C125 N11A 107(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C10 C11 108.7(13) . . ?
N1 C10 C9 123.2(14) . . ?
C11 C10 C9 128.1(14) . . ?
C4 C1 W1 165.5(11) . . ?
C5 N7 C6 116.7(16) . . ?
N2 C12 C11 108.3(14) . . ?
N2 C12 C13 122.2(15) . . ?
C11 C12 C13 129.4(15) . . ?
N7 C5 C4 125.7(15) . . ?
N7 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C7 C6 N7 123.6(16) . . ?
C7 C6 H6 118.2 . . ?
N7 C6 H6 118.2 . . ?
C131 C133 C135 107(3) . . ?
C131 C133 H133 126.3 . . ?
C135 C133 H133 126.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C134 C136 N15 110(4) . . ?
C134 C136 C138 129(4) . . ?
N15 C136 C138 121(4) . . ?
N10 B3 N15 116(3) . . ?
N10 B3 N18 112(3) . . ?
N15 B3 N18 109(2) . . ?
N10 B3 H3 106.7 . . ?
N15 B3 H3 106.7 . . ?
N18 B3 H3 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C141 N16 N17 103(2) . . ?
C141 N16 W2 136(2) . . ?
N17 N16 W2 120.7(14) . . ?
N13 C131 C133 111(3) . . ?
N13 C131 C129 122(3) . . ?
C133 C131 C129 127(3) . . ?
C4 C8 C7 119.3(17) . . ?
C4 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C125 C124 H12G 109.5 . . ?
C125 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C125 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N14 B2 N17 106.8(19) . . ?
N14 B2 N11 112.6(19) . . ?
N17 B2 N11 116.0(18) . . ?
N14 B2 H2 107.0 . . ?
N17 B2 H2 107.0 . . ?
N11 B2 H2 107.0 . . ?
C144 C146 N18 109(5) . . ?
C144 C146 C148 133(6) . . ?
N18 C146 C148 118(4) . . ?
C6 C7 C8 119.5(17) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C126 C127 N10 106(3) . . ?
C126 C127 C128 136(4) . . ?
N10 C127 C128 116(4) . . ?
O103 C117 W3 169(5) . . ?
N17 C145 C143 111(3) . . ?
N17 C145 C147 118(3) . . ?
C143 C145 C147 131(3) . . ?
N9 C106 C107 124(4) . . ?
N9 C106 H106 118.1 . . ?
C107 C106 H106 118.1 . . ?
C141 C143 C145 103(3) . . ?
C141 C143 H143 128.3 . . ?
C145 C143 H143 128.3 . . ?
C136 N15 N14A 111(3) . . ?
C136 N15 B3 131(3) . . ?
N14A N15 B3 117(3) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C105 C104 C101 118(3) . . ?
C105 C104 C108 115(3) . . ?
C101 C104 C108 127(3) . . ?
C146 N18 N17A 107(3) . . ?
C146 N18 B3 136(4) . . ?
N17A N18 B3 117(3) . . ?
C104 C105 N9 126(3) . . ?
C104 C105 H105 116.9 . . ?
N9 C105 H105 116.9 . . ?
C119 N12 N11 102(2) . . ?
C119 N12 W2 129(2) . . ?
N11 N12 W2 128.3(15) . . ?
O102 C116 W2 175(3) . . ?
C104 C101 W2 163(3) . . ?
O104 C102 W2 173(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N17A C142 C144 120(4) . . ?
N17A C142 C140 110(4) . . ?
C144 C142 C140 130(4) . . ?
C106 N9 C105 114(3) . . ?
C107 C108 C104 118(4) . . ?
C107 C108 H108 121.2 . . ?
C104 C108 H108 121.2 . . ?
C108 C107 C106 123(5) . . ?
C108 C107 H107 118.7 . . ?
C106 C107 H107 118.7 . . ?
C131 N13 N14 105(2) . . ?
C131 N13 W2 134(2) . . ?
N14 N13 W2 120.6(17) . . ?
C141 C139 H13D 109.5 . . ?
C141 C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
C141 C139 H13F 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
B3 N10 C127 135(3) . . ?
B3 N10 N11A 110(3) . . ?
C127 N10 N11A 115(3) . . ?
C142 C144 C146 105(4) . . ?
C142 C144 H144 127.4 . . ?
C146 C144 H144 127.4 . . ?
C119 C118 H11A 109.5 . . ?
C119 C118 H11B 109.5 . . ?
H11A C118 H11B 109.5 . . ?
C119 C118 H11C 109.5 . . ?
H11A C118 H11C 109.5 . . ?
H11B C118 H11C 109.5 . . ?
C135 C137 H13G 109.5 . . ?
C135 C137 H13H 109.5 . . ?
H13G C137 H13H 109.5 . . ?
C135 C137 H13I 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C114 C113 C112 122(6) . . ?
C114 C113 H113 118.9 . . ?
C112 C113 H113 118.9 . . ?
C114 C110 C111 118(5) . . ?
C114 C110 C109 119(4) . . ?
C111 C110 C109 123(5) . . ?
C111 N8 C112 124(7) . . ?
C110 C114 C113 126(5) . . ?
C110 C114 H114 116.9 . . ?
C113 C114 H114 116.9 . . ?
C110 C111 N8 123(6) . . ?
C110 C111 H111 118.5 . . ?
N8 C111 H111 118.5 . . ?
C127 C128 H12J 109.5 . . ?
C127 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
C127 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
O101 C149 W3 176(3) . . ?
C123 C119 N12 102(3) . . ?
C123 C119 C118 135(4) . . ?
N12 C119 C118 122(3) . . ?
C136 C134 C132 105(3) . . ?
C136 C134 H134 127.4 . . ?
C132 C134 H134 127.4 . . ?
C146 C148 H14G 109.5 . . ?
C146 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C146 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C136 C138 H13J 109.5 . . ?
C136 C138 H13K 109.5 . . ?
H13J C138 H13K 109.5 . . ?
C136 C138 H13L 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C142 C140 H14J 109.5 . . ?
C142 C140 H14K 109.5 . . ?
H14J C140 H14K 109.5 . . ?
C142 C140 H14L 109.5 . . ?
H14J C140 H14L 109.5 . . ?
H14K C140 H14L 109.5 . . ?
C121 C123 C119 114(3) . . ?
C121 C123 H123 122.8 . . ?
C119 C123 H123 122.8 . . ?
N11 C121 C123 116(3) . . ?
N11 C121 C122 117(4) . . ?
C123 C121 C122 127(4) . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C125 C126 C127 109(4) . . ?
C125 C126 H126 125.4 . . ?
C127 C126 H126 125.4 . . ?
C131 C129 H12D 109.5 . . ?
C131 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C131 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
N14 C135 C133 108(3) . . ?
N14 C135 C137 122(3) . . ?
C133 C135 C137 130(3) . . ?
C130 C132 N14A 122(4) . . ?
C130 C132 C134 129(4) . . ?
N14A C132 C134 109(3) . . ?
C132 C130 H13M 109.5 . . ?
C132 C130 H13N 109.5 . . ?
H13M C130 H13N 109.5 . . ?
C132 C130 H13O 109.5 . . ?
H13M C130 H13O 109.5 . . ?
H13N C130 H13O 109.5 . . ?
C113 C112 N8 107(7) . . ?
C113 C112 H112 126.5 . . ?
N8 C112 H112 126.5 . . ?
C110 C109 W3 159(4) . . ?
C142 N17A N18 99(3) . . ?
C142 N17A W3 146(3) . . ?
N18 N17A W3 115(2) . . ?
N15 N14A C132 104(3) . . ?
N15 N14A W3 120(3) . . ?
C132 N14A W3 136(3) . . ?
C125 N11A N10 83(3) . . ?
C125 N11A W3 150(3) . . ?
N10 N11A W3 122(2) . . ?

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
C20 N3 N4 C22 1.6(15) . . . . ?
W1 N3 N4 C22 -176.2(9) . . . . ?
C20 N3 N4 B1 -179.3(11) . . . . ?
W1 N3 N4 B1 3.0(15) . . . . ?
C12 N2 N1 C10 0.0(15) . . . . ?
B1 N2 N1 C10 178.4(12) . . . . ?
C12 N2 N1 W1 -180.0(9) . . . . ?
B1 N2 N1 W1 -1.6(15) . . . . ?
C15 N5 N6 C17 -1.2(15) . . . . ?
W1 N5 N6 C17 175.1(8) . . . . ?
C15 N5 N6 B1 -178.9(12) . . . . ?
W1 N5 N6 B1 -2.6(15) . . . . ?
N3 N4 C22 C21 -1.4(15) . . . . ?
B1 N4 C22 C21 179.6(13) . . . . ?
N3 N4 C22 C23 175.7(14) . . . . ?
B1 N4 C22 C23 -3(2) . . . . ?
N5 N6 C17 C16 1.4(15) . . . . ?
B1 N6 C17 C16 178.8(13) . . . . ?
N5 N6 C17 C18 -179.6(13) . . . . ?
B1 N6 C17 C18 -2(2) . . . . ?
N6 C17 C16 C15 -1.0(17) . . . . ?
C18 C17 C16 C15 -180.0(15) . . . . ?
N6 N5 C15 C16 0.6(17) . . . . ?
W1 N5 C15 C16 -175.2(10) . . . . ?
N6 N5 C15 C14 -177.8(16) . . . . ?
W1 N5 C15 C14 6(2) . . . . ?
C17 C16 C15 N5 0.3(18) . . . . ?
C17 C16 C15 C14 178.6(17) . . . . ?
N5 N6 B1 N2 62.8(15) . . . . ?
C17 N6 B1 N2 -114.3(14) . . . . ?
N5 N6 B1 N4 -56.9(14) . . . . ?
C17 N6 B1 N4 126.0(13) . . . . ?
C12 N2 B1 N6 119.2(15) . . . . ?
N1 N2 B1 N6 -58.7(15) . . . . ?
C12 N2 B1 N4 -121.5(15) . . . . ?
N1 N2 B1 N4 60.6(15) . . . . ?
C22 N4 B1 N6 -124.5(14) . . . . ?
N3 N4 B1 N6 56.5(14) . . . . ?
C22 N4 B1 N2 116.4(14) . . . . ?
N3 N4 B1 N2 -62.6(14) . . . . ?
N4 C22 C21 C20 0.6(17) . . . . ?
C23 C22 C21 C20 -176.1(16) . . . . ?
N4 N3 C20 C21 -1.1(16) . . . . ?
W1 N3 C20 C21 176.4(10) . . . . ?
N4 N3 C20 C19 179.1(14) . . . . ?
W1 N3 C20 C19 -3(2) . . . . ?
C22 C21 C20 N3 0.3(18) . . . . ?
C22 C21 C20 C19 -180.0(16) . . . . ?
N2 N1 C10 C11 -0.3(16) . . . . ?
W1 N1 C10 C11 179.7(10) . . . . ?
N2 N1 C10 C9 -179.2(15) . . . . ?
W1 N1 C10 C9 1(2) . . . . ?
C12 C11 C10 N1 0.5(18) . . . . ?
C12 C11 C10 C9 179.3(17) . . . . ?
C8 C4 C1 W1 -101(4) . . . . ?
C5 C4 C1 W1 78(4) . . . . ?
C3 W1 C1 C4 -38(4) . . . . ?
C2 W1 C1 C4 50(4) . . . . ?
N3 W1 C1 C4 -132(4) . . . . ?
N5 W1 C1 C4 143(4) . . . . ?
N1 W1 C1 C4 0(6) . . . . ?
N1 N2 C12 C11 0.2(17) . . . . ?
B1 N2 C12 C11 -177.9(13) . . . . ?
N1 N2 C12 C13 -179.1(14) . . . . ?
B1 N2 C12 C13 3(2) . . . . ?
C10 C11 C12 N2 -0.4(18) . . . . ?
C10 C11 C12 C13 178.8(17) . . . . ?
C6 N7 C5 C4 -1(3) . . . . ?
C8 C4 C5 N7 1(3) . . . . ?
C1 C4 C5 N7 -177.2(17) . . . . ?
C5 N7 C6 C7 -1(3) . . . . ?
C143 C141 N16 N17 -4(4) . . . . ?
C139 C141 N16 N17 179(3) . . . . ?
C143 C141 N16 W2 -173(2) . . . . ?
C139 C141 N16 W2 10(5) . . . . ?
C145 N17 N16 C141 3(3) . . . . ?
B2 N17 N16 C141 179(2) . . . . ?
C145 N17 N16 W2 174.3(17) . . . . ?
B2 N17 N16 W2 -9(3) . . . . ?
C135 C133 C131 N13 0(3) . . . . ?
C135 C133 C131 C129 178(3) . . . . ?
C5 C4 C8 C7 0(3) . . . . ?
C1 C4 C8 C7 178.2(19) . . . . ?
C135 N14 B2 N17 123(3) . . . . ?
N13 N14 B2 N17 -59(3) . . . . ?
C135 N14 B2 N11 -109(3) . . . . ?
N13 N14 B2 N11 70(3) . . . . ?
C145 N17 B2 N14 -117(3) . . . . ?
N16 N17 B2 N14 68(3) . . . . ?
C145 N17 B2 N11 117(3) . . . . ?
N16 N17 B2 N11 -58(3) . . . . ?
C121 N11 B2 N14 127(5) . . . . ?
N12 N11 B2 N14 -71(2) . . . . ?
C121 N11 B2 N17 -110(5) . . . . ?
N12 N11 B2 N17 53(2) . . . . ?
N7 C6 C7 C8 2(4) . . . . ?
C4 C8 C7 C6 -1(4) . . . . ?
N16 N17 C145 C143 -1(3) . . . . ?
B2 N17 C145 C143 -176(3) . . . . ?
N16 N17 C145 C147 180(3) . . . . ?
B2 N17 C145 C147 4(5) . . . . ?
N16 C141 C143 C145 3(4) . . . . ?
C139 C141 C143 C145 -180(3) . . . . ?
N17 C145 C143 C141 -1(3) . . . . ?
C147 C145 C143 C141 178(4) . . . . ?
C134 C136 N15 N14A -8(5) . . . . ?
C138 C136 N15 N14A 173(4) . . . . ?
C134 C136 N15 B3 178(3) . . . . ?
C138 C136 N15 B3 -1(6) . . . . ?
N10 B3 N15 C136 -122(4) . . . . ?
N18 B3 N15 C136 111(4) . . . . ?
N10 B3 N15 N14A 64(4) . . . . ?
N18 B3 N15 N14A -63(4) . . . . ?
C144 C146 N18 N17A -4(7) . . . . ?
C148 C146 N18 N17A 176(5) . . . . ?
C144 C146 N18 B3 179(4) . . . . ?
C148 C146 N18 B3 0(10) . . . . ?
N10 B3 N18 C146 109(6) . . . . ?
N15 B3 N18 C146 -122(6) . . . . ?
N10 B3 N18 N17A -67(4) . . . . ?
N15 B3 N18 N17A 62(4) . . . . ?
C101 C104 C105 N9 177(3) . . . . ?
C108 C104 C105 N9 -1(5) . . . . ?
C121 N11 N12 C119 -4(3) . . . . ?
B2 N11 N12 C119 -174(2) . . . . ?
C121 N11 N12 W2 -176(2) . . . . ?
B2 N11 N12 W2 14(2) . . . . ?
C105 C104 C101 W2 4(11) . . . . ?
C108 C104 C101 W2 -178(8) . . . . ?
C116 W2 C101 C104 -44(9) . . . . ?
C102 W2 C101 C104 41(9) . . . . ?
N12 W2 C101 C104 -136(9) . . . . ?
N16 W2 C101 C104 141(9) . . . . ?
N13 W2 C101 C104 6(14) . . . . ?
C107 C106 N9 C105 4(6) . . . . ?
C104 C105 N9 C106 -4(5) . . . . ?
C105 C104 C108 C107 6(5) . . . . ?
C101 C104 C108 C107 -172(4) . . . . ?
C104 C108 C107 C106 -6(7) . . . . ?
N9 C106 C107 C108 2(7) . . . . ?
C133 C131 N13 N14 0(3) . . . . ?
C129 C131 N13 N14 -178(3) . . . . ?
C133 C131 N13 W2 -174(2) . . . . ?
C129 C131 N13 W2 8(4) . . . . ?
C135 N14 N13 C131 0(3) . . . . ?
B2 N14 N13 C131 -179(2) . . . . ?
C135 N14 N13 W2 175(2) . . . . ?
B2 N14 N13 W2 -4(3) . . . . ?
N15 B3 N10 C127 111(4) . . . . ?
N18 B3 N10 C127 -124(4) . . . . ?
N15 B3 N10 N11A -71(3) . . . . ?
N18 B3 N10 N11A 54(3) . . . . ?
C126 C127 N10 B3 177(4) . . . . ?
C128 C127 N10 B3 7(6) . . . . ?
C126 C127 N10 N11A -1(4) . . . . ?
C128 C127 N10 N11A -171(3) . . . . ?
N17A C142 C144 C146 2(7) . . . . ?
C140 C142 C144 C146 179(5) . . . . ?
N18 C146 C144 C142 2(7) . . . . ?
C148 C146 C144 C142 -179(7) . . . . ?
C111 C110 C114 C113 1(8) . . . . ?
C109 C110 C114 C113 -176(5) . . . . ?
C112 C113 C114 C110 1(9) . . . . ?
C114 C110 C111 N8 0(9) . . . . ?
C109 C110 C111 N8 177(5) . . . . ?
C112 N8 C111 C110 -3(11) . . . . ?
N11 N12 C119 C123 4(3) . . . . ?
W2 N12 C119 C123 176(2) . . . . ?
N11 N12 C119 C118 178(3) . . . . ?
W2 N12 C119 C118 -10(4) . . . . ?
N15 C136 C134 C132 4(4) . . . . ?
C138 C136 C134 C132 -176(4) . . . . ?
N12 C119 C123 C121 -4(4) . . . . ?
C118 C119 C123 C121 -177(4) . . . . ?
B2 N11 C121 C123 163(4) . . . . ?
N12 N11 C121 C123 1(4) . . . . ?
B2 N11 C121 C122 -17(7) . . . . ?
N12 N11 C121 C122 -180(3) . . . . ?
C119 C123 C121 N11 2(5) . . . . ?
C119 C123 C121 C122 -177(3) . . . . ?
C124 C125 C126 C127 -178(4) . . . . ?
N11A C125 C126 C127 -6(6) . . . . ?
N10 C127 C126 C125 4(5) . . . . ?
C128 C127 C126 C125 170(5) . . . . ?
N13 N14 C135 C133 0(4) . . . . ?
B2 N14 C135 C133 179(3) . . . . ?
N13 N14 C135 C137 -177(3) . . . . ?
B2 N14 C135 C137 1(6) . . . . ?
C131 C133 C135 N14 0(4) . . . . ?
C131 C133 C135 C137 177(4) . . . . ?
C136 C134 C132 C130 176(4) . . . . ?
C136 C134 C132 N14A 1(4) . . . . ?
C114 C113 C112 N8 -3(10) . . . . ?
C111 N8 C112 C113 4(11) . . . . ?
C114 C110 C109 W3 129(9) . . . . ?
C111 C110 C109 W3 -48(13) . . . . ?
N11A W3 C109 C110 -173(10) . . . . ?
C149 W3 C109 C110 -79(10) . . . . ?
C117 W3 C109 C110 5(10) . . . . ?
N17A W3 C109 C110 102(10) . . . . ?
N14A W3 C109 C110 -19(16) . . . . ?
C144 C142 N17A N18 -5(5) . . . . ?
C140 C142 N17A N18 178(3) . . . . ?
C144 C142 N17A W3 173(4) . . . . ?
C140 C142 N17A W3 -4(7) . . . . ?
C146 N18 N17A C142 5(5) . . . . ?
B3 N18 N17A C142 -178(3) . . . . ?
C146 N18 N17A W3 -173(4) . . . . ?
B3 N18 N17A W3 4(4) . . . . ?
C136 N15 N14A C132 8(4) . . . . ?
B3 N15 N14A C132 -177(3) . . . . ?
C136 N15 N14A W3 -177(2) . . . . ?
B3 N15 N14A W3 -2(4) . . . . ?
C130 C132 N14A N15 179(4) . . . . ?
C134 C132 N14A N15 -5(4) . . . . ?
C130 C132 N14A W3 5(6) . . . . ?
C134 C132 N14A W3 -179(2) . . . . ?
C126 C125 N11A N10 4(4) . . . . ?
C124 C125 N11A N10 178(3) . . . . ?
C126 C125 N11A W3 153(5) . . . . ?
C124 C125 N11A W3 -34(6) . . . . ?
B3 N10 N11A C125 -180(3) . . . . ?
C127 N10 N11A C125 -1(3) . . . . ?
B3 N10 N11A W3 18(3) . . . . ?
C127 N10 N11A W3 -163(2) . . . . ?

_refine_diff_density_max         2.423
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2008530'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.093 -0.129 -0.093 1628.4 337.3 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C116 H112 B4 N28 O8 W4 Zn'
_chemical_formula_sum            'C116 H112 B4 N28 O8 W4 Zn'
_chemical_formula_weight         2870.34

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'
B B 0.0090 0.0039 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.0635(12)
_cell_length_b                   14.5979(11)
_cell_length_c                   24.2222(12)
_cell_angle_alpha                80.549(5)
_cell_angle_beta                 83.197(6)
_cell_angle_gamma                73.876(8)
_cell_volume                     4030.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3200
_cell_measurement_theta_min      3.9210
_cell_measurement_theta_max      70.2170

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    5.693
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            22059
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.826
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_full        66.597
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14091
_reflns_number_gt                6937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1057P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14091
_refine_ls_number_parameters     705
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2276
_refine_ls_wR_factor_gt          0.1927
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 0.51609(7) 0.25311(5) 0.86684(3) 0.0899(3) Uani 1 1 d D . . . .
W1 W 0.39961(7) 1.10303(4) 0.37490(3) 0.0813(2) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.500000 0.500000 0.0866(9) Uani 1 2 d S . P . .
N14 N 0.1154(9) 0.5492(6) 0.5325(4) 0.066(3) Uani 1 1 d . . . . .
N13 N -0.0138(8) 0.6106(5) 0.4361(3) 0.056(2) Uani 1 1 d . . . . .
N2 N 0.5093(11) 1.2687(7) 0.3119(4) 0.080(3) Uani 1 1 d . . . . .
C10 C -0.0838(10) 0.6303(8) 0.3916(4) 0.059(3) Uani 1 1 d . . . . .
N9 N 0.5120(10) 0.1031(7) 0.8950(4) 0.078(3) Uani 1 1 d . . . . .
N1 N 0.5303(11) 1.1942(7) 0.3552(4) 0.080(3) Uani 1 1 d . . . . .
O1 O 0.6005(14) 0.9134(9) 0.3725(5) 0.144(3) Uani 1 1 d . . . . .
C19 C 0.1572(10) 0.4261(8) 0.6173(4) 0.063(3) Uani 1 1 d . . . . .
N11 N 0.6933(10) 0.1829(8) 0.8315(4) 0.083(3) Uani 1 1 d . . . . .
N3 N 0.3899(11) 1.1273(8) 0.2864(5) 0.092(4) Uani 1 1 d . . . . .
N6 N 0.2965(12) 1.3198(8) 0.3257(5) 0.091(4) Uani 1 1 d . . . . .
N4 N 0.3912(10) 1.2169(8) 0.2529(4) 0.083(3) Uani 1 1 d . . . . .
N8 N 0.6924(11) 0.1459(9) 0.9598(4) 0.092(4) Uani 1 1 d . . . . .
N10 N 0.6054(11) 0.0378(8) 0.9210(4) 0.084(3) Uani 1 1 d . . . . .
C20 C 0.2276(11) 0.3910(8) 0.6657(5) 0.065(3) Uani 1 1 d . . . . .
C15 C 0.1529(10) 0.6294(8) 0.5134(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.2028(13) 0.4333(10) 0.7130(5) 0.085(4) Uani 1 1 d . . . . .
H21 H 0.139001 0.486282 0.714761 0.102 Uiso 1 1 calc R U . . .
C18 C 0.1671(10) 0.5086(8) 0.5816(5) 0.063(3) Uani 1 1 d . . . . .
N5 N 0.2782(14) 1.2442(9) 0.3677(5) 0.112(5) Uani 1 1 d . . . . .
C12 C 0.0088(12) 0.7459(8) 0.3770(4) 0.073(3) Uani 1 1 d . . . . .
H12 H 0.034838 0.799695 0.361841 0.087 Uiso 1 1 calc R U . . .
C14 C 0.1188(10) 0.6912(7) 0.4631(4) 0.061(3) Uani 1 1 d . . . . .
N7 N 0.6058(13) 0.2274(10) 0.9502(5) 0.111(5) Uani 1 1 d . . . . .
C13 C 0.0441(11) 0.6832(7) 0.4278(4) 0.060(3) Uani 1 1 d . . . . .
N12 N 0.7610(13) 0.1013(9) 0.8632(5) 0.101(4) Uani 1 1 d . . . . .
C7 C 0.1733(12) 0.7758(8) 0.4489(5) 0.071(3) Uani 1 1 d . . . . .
O2 O 0.4189(14) 1.0915(9) 0.5025(5) 0.144(3) Uani 1 1 d . . . . .
C8 C 0.2868(14) 0.7641(9) 0.4307(6) 0.094(5) Uani 1 1 d . . . . .
H8 H 0.334265 0.702600 0.427838 0.112 Uiso 1 1 calc R U . . .
C11 C -0.0671(12) 0.7138(8) 0.3557(5) 0.072(4) Uani 1 1 d . . . . .
H11 H -0.103374 0.741152 0.322838 0.086 Uiso 1 1 calc R U . . .
C4 C 0.2681(13) 0.9351(9) 0.4168(6) 0.079(4) Uani 1 1 d . . . . .
C6 C 0.1040(13) 0.8687(9) 0.4511(6) 0.083(4) Uani 1 1 d . . . . .
H6 H 0.025311 0.879340 0.461732 0.100 Uiso 1 1 calc R U . . .
C17 C 0.2450(11) 0.5622(8) 0.5909(5) 0.073(4) Uani 1 1 d . . . . .
H17 H 0.293861 0.547521 0.619904 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2695(13) 0.4004(11) 0.7594(6) 0.091(5) Uani 1 1 d . . . . .
H22 H 0.250798 0.432285 0.790809 0.110 Uiso 1 1 calc R U . . .
C9 C 0.3323(13) 0.8421(10) 0.4164(6) 0.088(4) Uani 1 1 d . . . . .
H9 H 0.411141 0.830809 0.406008 0.105 Uiso 1 1 calc R U . . .
C23 C 0.3621(13) 0.3213(9) 0.7583(5) 0.082(4) Uani 1 1 d . . . . .
C55 C 0.7505(17) 0.1974(12) 0.7827(7) 0.108(6) Uani 1 1 d . . . . .
C5 C 0.1536(14) 0.9465(10) 0.4370(6) 0.096(5) Uani 1 1 d . . . . .
H5 H 0.107930 1.008073 0.441462 0.116 Uiso 1 1 calc R U . . .
C32 C 0.6040(14) 1.3078(10) 0.3039(6) 0.091(4) Uani 1 1 d . . . . .
C26 C 0.4358(14) 0.2852(9) 0.8050(6) 0.091(5) Uani 1 1 d . . . . .
O4 O 0.5403(14) 0.4625(9) 0.8419(5) 0.144(3) Uani 1 1 d . . . . .
C52 C 0.5721(19) -0.0445(11) 0.9397(5) 0.106(6) Uani 1 1 d . . . . .
C42 C 0.3797(17) 1.2168(13) 0.2002(6) 0.105(5) Uani 1 1 d . . . . .
C1 C 0.3160(16) 1.0129(10) 0.3975(6) 0.098(5) Uani 1 1 d . . . . .
C16 C 0.2341(11) 0.6383(8) 0.5495(5) 0.070(3) Uani 1 1 d . . . . .
H16 H 0.271857 0.686806 0.545437 0.084 Uiso 1 1 calc R U . . .
C30 C 0.6354(15) 1.1850(11) 0.3734(6) 0.096(5) Uani 1 1 d . . . . .
C51 C 0.4693(18) -0.0378(13) 0.9227(6) 0.112(6) Uani 1 1 d . . . . .
H51 H 0.431771 -0.086528 0.927187 0.134 Uiso 1 1 calc R U . . .
C25 C 0.3186(16) 0.3113(13) 0.6660(6) 0.116(6) Uani 1 1 d . . . . .
H25 H 0.335010 0.279679 0.634414 0.139 Uiso 1 1 calc R U . . .
C46 C 0.6809(19) 0.2371(14) 1.0271(7) 0.124(8) Uani 1 1 d . . . . .
H46 H 0.693521 0.258689 1.059297 0.148 Uiso 1 1 calc R U . . .
C47 C 0.7410(17) 0.1542(17) 1.0071(6) 0.117(7) Uani 1 1 d . . . . .
C35 C 0.180(2) 1.2863(11) 0.3985(8) 0.149(9) Uani 1 1 d . . . . .
C28 C 0.5311(18) 0.3823(11) 0.8520(6) 0.118(4) Uani 1 1 d . . . . .
C49 C 0.3179(16) 0.1029(13) 0.8710(6) 0.120(7) Uani 1 1 d . . . . .
H49A H 0.257253 0.119360 0.899942 0.180 Uiso 1 1 calc R U . . .
H49B H 0.301088 0.058168 0.850389 0.180 Uiso 1 1 calc R U . . .
H49C H 0.323226 0.160081 0.845957 0.180 Uiso 1 1 calc R U . . .
C37 C 0.2062(16) 1.3990(12) 0.3293(8) 0.114(6) Uani 1 1 d . . . . .
C40 C 0.3762(14) 1.0720(12) 0.2483(6) 0.094(5) Uani 1 1 d . . . . .
C45 C 0.5981(19) 0.2825(11) 0.9904(7) 0.120(7) Uani 1 1 d . . . . .
C3 C 0.4082(19) 1.0975(10) 0.4565(6) 0.118(4) Uani 1 1 d . . . . .
C38 C 0.1976(19) 1.4902(12) 0.2898(9) 0.158(9) Uani 1 1 d . . . . .
H38A H 0.273124 1.500791 0.280866 0.237 Uiso 1 1 calc R U . . .
H38B H 0.147595 1.543046 0.307036 0.237 Uiso 1 1 calc R U . . .
H38C H 0.166477 1.485388 0.255991 0.237 Uiso 1 1 calc R U . . .
C24 C 0.3884(15) 0.2741(11) 0.7101(7) 0.112(6) Uani 1 1 d . . . . .
H24 H 0.450478 0.219827 0.708102 0.134 Uiso 1 1 calc R U . . .
C56 C 0.853(2) 0.1274(15) 0.7805(7) 0.137(8) Uani 1 1 d . . . . .
H56 H 0.908249 0.121062 0.750008 0.164 Uiso 1 1 calc R U . . .
C44 C 0.508(2) 0.3754(13) 0.9929(8) 0.182(12) Uani 1 1 d . . . . .
H44A H 0.475647 0.397121 0.957141 0.272 Uiso 1 1 calc R U . . .
H44B H 0.541497 0.422629 1.002092 0.272 Uiso 1 1 calc R U . . .
H44C H 0.447279 0.366103 1.021175 0.272 Uiso 1 1 calc R U . . .
C33 C 0.6076(18) 1.3925(12) 0.2595(7) 0.142(8) Uani 1 1 d . . . . .
H33A H 0.588289 1.380355 0.224544 0.214 Uiso 1 1 calc R U . . .
H33B H 0.683912 1.402058 0.255022 0.214 Uiso 1 1 calc R U . . .
H33C H 0.552810 1.449223 0.270651 0.214 Uiso 1 1 calc R U . . .
C50 C 0.4269(16) 0.0595(11) 0.8961(5) 0.095(5) Uani 1 1 d . . . . .
C57 C 0.8618(17) 0.0691(16) 0.8304(8) 0.127(7) Uani 1 1 d . . . . .
C41 C 0.3668(15) 1.1278(15) 0.1935(6) 0.117(6) Uani 1 1 d . . . . .
H41 H 0.354596 1.108343 0.160595 0.140 Uiso 1 1 calc R U . . .
B2 B 0.7115(17) 0.0673(13) 0.9229(6) 0.094(6) Uani 1 1 d D . . . .
H2 H 0.779(2) 0.0016(18) 0.9420(7) 0.112 Uiso 1 1 calc DR U . . .
C53 C 0.6617(17) -0.1347(9) 0.9685(6) 0.114(6) Uani 1 1 d . . . . .
H53A H 0.721116 -0.160526 0.940945 0.171 Uiso 1 1 calc R U . . .
H53B H 0.622788 -0.182822 0.985128 0.171 Uiso 1 1 calc R U . . .
H53C H 0.695951 -0.115736 0.997155 0.171 Uiso 1 1 calc R U . . .
C29 C 0.6857(15) 1.1100(10) 0.4184(6) 0.102(5) Uani 1 1 d . . . . .
H29A H 0.625228 1.097266 0.445551 0.154 Uiso 1 1 calc R U . . .
H29B H 0.739217 1.131293 0.436185 0.154 Uiso 1 1 calc R U . . .
H29C H 0.725675 1.052171 0.402798 0.154 Uiso 1 1 calc R U . . .
C54 C 0.7063(18) 0.2776(12) 0.7389(6) 0.133(7) Uani 1 1 d . . . . .
H54A H 0.639409 0.321737 0.754233 0.199 Uiso 1 1 calc R U . . .
H54B H 0.685354 0.253129 0.708336 0.199 Uiso 1 1 calc R U . . .
H54C H 0.765108 0.310452 0.725583 0.199 Uiso 1 1 calc R U . . .
C31 C 0.6816(16) 1.2567(11) 0.3418(6) 0.106(6) Uani 1 1 d . . . . .
H31 H 0.752310 1.267639 0.345912 0.128 Uiso 1 1 calc R U . . .
C48 C 0.8429(18) 0.0783(14) 1.0280(6) 0.150(9) Uani 1 1 d . . . . .
H48A H 0.826053 0.016776 1.033353 0.226 Uiso 1 1 calc R U . . .
H48B H 0.860369 0.091481 1.063064 0.226 Uiso 1 1 calc R U . . .
H48C H 0.908223 0.077551 1.001092 0.226 Uiso 1 1 calc R U . . .
B1 B 0.3972(17) 1.2974(13) 0.2818(7) 0.091(6) Uani 1 1 d . . . . .
H1 H 0.3959(17) 1.360(8) 0.251(4) 0.110 Uiso 1 1 calc R U . . .
C36 C 0.138(2) 1.3789(12) 0.3777(8) 0.150(9) Uani 1 1 d . . . . .
H36 H 0.074778 1.422129 0.393028 0.180 Uiso 1 1 calc R U . . .
C39 C 0.3668(18) 0.9720(11) 0.2654(7) 0.121(7) Uani 1 1 d . . . . .
H39A H 0.422691 0.938878 0.291936 0.181 Uiso 1 1 calc R U . . .
H39B H 0.381233 0.939226 0.232942 0.181 Uiso 1 1 calc R U . . .
H39C H 0.290418 0.973194 0.282291 0.181 Uiso 1 1 calc R U . . .
C43 C 0.384(2) 1.2983(15) 0.1542(7) 0.159(9) Uani 1 1 d . . . . .
H43A H 0.447867 1.323627 0.158461 0.238 Uiso 1 1 calc R U . . .
H43B H 0.313307 1.348090 0.156261 0.238 Uiso 1 1 calc R U . . .
H43C H 0.395014 1.275442 0.118490 0.238 Uiso 1 1 calc R U . . .
C34 C 0.140(2) 1.2220(15) 0.4486(9) 0.197(13) Uani 1 1 d . . . . .
H34A H 0.198263 1.200274 0.474938 0.296 Uiso 1 1 calc R U . . .
H34B H 0.125997 1.167436 0.435948 0.296 Uiso 1 1 calc R U . . .
H34C H 0.069407 1.257861 0.466520 0.296 Uiso 1 1 calc R U . . .
C58 C 0.9570(17) -0.0195(17) 0.8511(8) 0.179(11) Uani 1 1 d . . . . .
H58A H 1.008062 -0.000488 0.871835 0.269 Uiso 1 1 calc R U . . .
H58B H 1.000056 -0.048163 0.819487 0.269 Uiso 1 1 calc R U . . .
H58C H 0.922767 -0.065270 0.874928 0.269 Uiso 1 1 calc R U . . .
C2 C 0.5294(19) 0.9842(11) 0.3723(6) 0.118(4) Uani 1 1 d . . . . .
C27 C 0.3897(13) 0.3121(9) 0.9057(5) 0.118(4) Uani 1 1 d D . . . .
O3 O 0.2858(13) 0.3305(9) 0.9209(5) 0.144(3) Uani 1 1 d 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
W2 C27 1.775(14) . ?
W2 C26 1.807(13) . ?
W2 C28 1.916(13) . ?
W2 N9 2.196(9) . ?
W2 N11 2.234(13) . ?
W2 N7 2.330(10) . ?
W1 C1 1.848(15) . ?
W1 C3 1.978(13) . ?
W1 C2 1.99(2) . ?
W1 N3 2.127(12) . ?
W1 N5 2.165(14) . ?
W1 N1 2.294(10) . ?
Zn1 N14 2.018(9) 2_566 ?
Zn1 N14 2.018(9) . ?
Zn1 N13 2.030(7) . ?
Zn1 N13 2.030(7) 2_566 ?
N14 C15 1.363(13) . ?
N14 C18 1.376(12) . ?
N13 C10 1.392(12) . ?
N13 C13 1.399(12) . ?
N2 N1 1.372(12) . ?
N2 C32 1.393(17) . ?
N2 B1 1.53(2) . ?
C10 C19 1.421(14) 2_566 ?
C10 C11 1.424(13) . ?
N9 C50 1.347(17) . ?
N9 N10 1.396(14) . ?
N1 C30 1.356(17) . ?
O1 C2 1.14(2) . ?
C19 C18 1.388(13) . ?
C19 C20 1.468(13) . ?
N11 C55 1.313(19) . ?
N11 N12 1.407(14) . ?
N3 C40 1.371(16) . ?
N3 N4 1.424(14) . ?
N6 C37 1.357(19) . ?
N6 N5 1.420(14) . ?
N6 B1 1.52(2) . ?
N4 C42 1.301(16) . ?
N4 B1 1.485(18) . ?
N8 N7 1.355(18) . ?
N8 C47 1.384(16) . ?
N8 B2 1.52(2) . ?
N10 C52 1.362(17) . ?
N10 B2 1.47(2) . ?
C20 C21 1.353(18) . ?
C20 C25 1.36(2) . ?
C15 C14 1.420(13) . ?
C15 C16 1.432(15) . ?
C21 C22 1.401(15) . ?
C21 H21 0.9300 . ?
C18 C17 1.437(15) . ?
N5 C35 1.37(2) . ?
C12 C11 1.326(15) . ?
C12 C13 1.439(13) . ?
C12 H12 0.9300 . ?
C14 C13 1.354(14) . ?
C14 C7 1.527(14) . ?
N7 C45 1.343(19) . ?
N12 C57 1.38(2) . ?
N12 B2 1.556(19) . ?
C7 C8 1.361(19) . ?
C7 C6 1.387(18) . ?
O2 C3 1.125(15) . ?
C8 C9 1.374(17) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C4 C9 1.364(18) . ?
C4 C5 1.38(2) . ?
C4 C1 1.403(18) . ?
C6 C5 1.403(16) . ?
C6 H6 0.9300 . ?
C17 C16 1.356(14) . ?
C17 H17 0.9300 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C23 C24 1.41(2) . ?
C23 C26 1.458(16) . ?
C55 C56 1.37(3) . ?
C55 C54 1.471(17) . ?
C5 H5 0.9300 . ?
C32 C31 1.367(19) . ?
C32 C33 1.507(16) . ?
O4 C28 1.190(16) . ?
C52 C51 1.33(2) . ?
C52 C53 1.57(2) . ?
C42 C41 1.39(2) . ?
C42 C43 1.50(2) . ?
C16 H16 0.9300 . ?
C30 C31 1.396(19) . ?
C30 C29 1.467(18) . ?
C51 C50 1.44(2) . ?
C51 H51 0.9300 . ?
C25 C24 1.384(17) . ?
C25 H25 0.9300 . ?
C46 C47 1.36(3) . ?
C46 C45 1.37(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.48(3) . ?
C35 C36 1.34(2) . ?
C35 C34 1.53(2) . ?
C49 C50 1.45(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C37 C36 1.39(2) . ?
C37 C38 1.49(2) . ?
C40 C41 1.44(2) . ?
C40 C39 1.48(2) . ?
C45 C44 1.49(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C24 H24 0.9300 . ?
C56 C57 1.36(2) . ?
C56 H56 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C57 C58 1.53(2) . ?
C41 H41 0.9300 . ?
B2 H2 1.15(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C31 H31 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
B1 H1 1.08(14) . ?
C36 H36 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C27 O3 1.232(14) . ?

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
C27 W2 C26 88.9(7) . . ?
C27 W2 C28 80.2(8) . . ?
C26 W2 C28 85.4(6) . . ?
C27 W2 N9 99.2(5) . . ?
C26 W2 N9 103.0(5) . . ?
C28 W2 N9 171.6(5) . . ?
C27 W2 N11 168.8(5) . . ?
C26 W2 N11 101.6(6) . . ?
C28 W2 N11 96.5(7) . . ?
N9 W2 N11 82.5(4) . . ?
C27 W2 N7 85.5(6) . . ?
C26 W2 N7 173.5(6) . . ?
C28 W2 N7 90.6(5) . . ?
N9 W2 N7 81.0(4) . . ?
N11 W2 N7 83.9(5) . . ?
C1 W1 C3 83.6(6) . . ?
C1 W1 C2 81.4(7) . . ?
C3 W1 C2 91.5(7) . . ?
C1 W1 N3 102.3(5) . . ?
C3 W1 N3 172.9(5) . . ?
C2 W1 N3 93.3(5) . . ?
C1 W1 N5 107.8(6) . . ?
C3 W1 N5 93.3(6) . . ?
C2 W1 N5 170.0(6) . . ?
N3 W1 N5 81.2(5) . . ?
C1 W1 N1 169.4(6) . . ?
C3 W1 N1 91.0(5) . . ?
C2 W1 N1 89.6(5) . . ?
N3 W1 N1 83.7(4) . . ?
N5 W1 N1 81.6(5) . . ?
N14 Zn1 N14 180.0(4) 2_566 . ?
N14 Zn1 N13 90.8(3) 2_566 . ?
N14 Zn1 N13 89.2(3) . . ?
N14 Zn1 N13 89.2(3) 2_566 2_566 ?
N14 Zn1 N13 90.8(3) . 2_566 ?
N13 Zn1 N13 180.0(6) . 2_566 ?
C15 N14 C18 106.4(9) . . ?
C15 N14 Zn1 128.5(6) . . ?
C18 N14 Zn1 125.0(7) . . ?
C10 N13 C13 105.7(7) . . ?
C10 N13 Zn1 126.9(6) . . ?
C13 N13 Zn1 127.4(6) . . ?
N1 N2 C32 107.4(10) . . ?
N1 N2 B1 121.9(10) . . ?
C32 N2 B1 130.7(10) . . ?
N13 C10 C19 125.0(8) . 2_566 ?
N13 C10 C11 109.3(9) . . ?
C19 C10 C11 125.7(9) 2_566 . ?
C50 N9 N10 108.7(11) . . ?
C50 N9 W2 130.8(10) . . ?
N10 N9 W2 120.3(8) . . ?
C30 N1 N2 109.0(10) . . ?
C30 N1 W1 133.4(8) . . ?
N2 N1 W1 117.1(8) . . ?
C18 C19 C10 123.0(9) . 2_566 ?
C18 C19 C20 120.3(9) . . ?
C10 C19 C20 116.6(9) 2_566 . ?
C55 N11 N12 107.9(14) . . ?
C55 N11 W2 132.9(11) . . ?
N12 N11 W2 118.9(9) . . ?
C40 N3 N4 103.3(12) . . ?
C40 N3 W1 133.4(10) . . ?
N4 N3 W1 123.2(8) . . ?
C37 N6 N5 109.4(13) . . ?
C37 N6 B1 131.4(13) . . ?
N5 N6 B1 118.5(12) . . ?
C42 N4 N3 112.8(12) . . ?
C42 N4 B1 129.1(13) . . ?
N3 N4 B1 118.0(10) . . ?
N7 N8 C47 106.0(15) . . ?
N7 N8 B2 119.5(10) . . ?
C47 N8 B2 134.4(15) . . ?
C52 N10 N9 106.7(12) . . ?
C52 N10 B2 134.3(13) . . ?
N9 N10 B2 119.0(10) . . ?
C21 C20 C25 116.6(11) . . ?
C21 C20 C19 122.2(12) . . ?
C25 C20 C19 121.2(12) . . ?
N14 C15 C14 123.4(10) . . ?
N14 C15 C16 110.3(8) . . ?
C14 C15 C16 126.2(10) . . ?
C20 C21 C22 122.6(14) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
N14 C18 C19 129.2(10) . . ?
N14 C18 C17 109.3(9) . . ?
C19 C18 C17 121.4(9) . . ?
C35 N5 N6 104.1(12) . . ?
C35 N5 W1 134.4(10) . . ?
N6 N5 W1 121.4(10) . . ?
C11 C12 C13 108.2(9) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
C13 C14 C15 127.2(10) . . ?
C13 C14 C7 118.0(8) . . ?
C15 C14 C7 114.8(9) . . ?
C45 N7 N8 109.4(12) . . ?
C45 N7 W2 132.8(12) . . ?
N8 N7 W2 117.4(10) . . ?
C14 C13 N13 124.2(8) . . ?
C14 C13 C12 127.4(9) . . ?
N13 C13 C12 108.4(9) . . ?
C57 N12 N11 106.9(13) . . ?
C57 N12 B2 134.8(14) . . ?
N11 N12 B2 118.3(14) . . ?
C8 C7 C6 118.2(11) . . ?
C8 C7 C14 122.3(12) . . ?
C6 C7 C14 119.4(12) . . ?
C7 C8 C9 120.9(13) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C12 C11 C10 108.4(9) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C9 C4 C5 115.3(12) . . ?
C9 C4 C1 121.7(15) . . ?
C5 C4 C1 123.0(14) . . ?
C7 C6 C5 119.4(14) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C16 C17 C18 107.2(10) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C23 C22 C21 119.8(14) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C4 C9 C8 123.6(15) . . ?
C4 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C22 C23 C24 118.9(11) . . ?
C22 C23 C26 122.1(14) . . ?
C24 C23 C26 119.0(14) . . ?
N11 C55 C56 109.4(14) . . ?
N11 C55 C54 123.0(19) . . ?
C56 C55 C54 127.6(18) . . ?
C4 C5 C6 122.4(14) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C31 C32 N2 108.0(11) . . ?
C31 C32 C33 131.1(14) . . ?
N2 C32 C33 120.9(13) . . ?
C23 C26 W2 172.9(13) . . ?
C51 C52 N10 110.7(14) . . ?
C51 C52 C53 129.6(15) . . ?
N10 C52 C53 119.0(16) . . ?
N4 C42 C41 108.7(14) . . ?
N4 C42 C43 125.3(16) . . ?
C41 C42 C43 126.0(15) . . ?
C4 C1 W1 171.6(14) . . ?
C17 C16 C15 106.7(10) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
N1 C30 C31 108.0(13) . . ?
N1 C30 C29 122.9(13) . . ?
C31 C30 C29 129.1(15) . . ?
C52 C51 C50 106.8(15) . . ?
C52 C51 H51 126.6 . . ?
C50 C51 H51 126.6 . . ?
C20 C25 C24 124.3(15) . . ?
C20 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
C47 C46 C45 106.2(15) . . ?
C47 C46 H46 126.9 . . ?
C45 C46 H46 126.9 . . ?
C46 C47 N8 109.3(16) . . ?
C46 C47 C48 130.5(15) . . ?
N8 C47 C48 120.2(19) . . ?
C36 C35 N5 111.2(16) . . ?
C36 C35 C34 133(2) . . ?
N5 C35 C34 116.3(15) . . ?
O4 C28 W2 178.9(12) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N6 C37 C36 106.6(15) . . ?
N6 C37 C38 122.7(16) . . ?
C36 C37 C38 130.4(18) . . ?
N3 C40 C41 109.7(15) . . ?
N3 C40 C39 122.1(14) . . ?
C41 C40 C39 128.2(14) . . ?
N7 C45 C46 109.0(18) . . ?
N7 C45 C44 122.3(15) . . ?
C46 C45 C44 128.6(16) . . ?
O2 C3 W1 176(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C24 C23 117.7(15) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C57 C56 C55 108(2) . . ?
C57 C56 H56 125.8 . . ?
C55 C56 H56 125.8 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C50 C51 106.9(15) . . ?
N9 C50 C49 124.9(13) . . ?
C51 C50 C49 128.1(15) . . ?
C56 C57 N12 107.2(18) . . ?
C56 C57 C58 131(2) . . ?
N12 C57 C58 121.9(17) . . ?
C42 C41 C40 105.5(13) . . ?
C42 C41 H41 127.3 . . ?
C40 C41 H41 127.3 . . ?
N10 B2 N8 111.8(15) . . ?
N10 B2 N12 111.7(12) . . ?
N8 B2 N12 109.8(12) . . ?
N10 B2 H2 107.8 . . ?
N8 B2 H2 107.8 . . ?
N12 B2 H2 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C31 C30 107.6(13) . . ?
C32 C31 H31 126.2 . . ?
C30 C31 H31 126.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 B1 N6 110.8(11) . . ?
N4 B1 N2 109.4(14) . . ?
N6 B1 N2 107.7(12) . . ?
N4 B1 H1 109.6 . . ?
N6 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
C35 C36 C37 108.1(18) . . ?
C35 C36 H36 125.9 . . ?
C37 C36 H36 125.9 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C2 W1 176.5(16) . . ?
O3 C27 W2 154.0(14) . . ?

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
C13 N13 C10 C19 179.2(12) . . . 2_566 ?
Zn1 N13 C10 C19 -1.3(18) . . . 2_566 ?
C13 N13 C10 C11 1.0(14) . . . . ?
Zn1 N13 C10 C11 -179.4(8) . . . . ?
C32 N2 N1 C30 -1.1(16) . . . . ?
B1 N2 N1 C30 179.8(14) . . . . ?
C32 N2 N1 W1 -174.4(9) . . . . ?
B1 N2 N1 W1 6.5(16) . . . . ?
C40 N3 N4 C42 -0.1(18) . . . . ?
W1 N3 N4 C42 -177.4(12) . . . . ?
C40 N3 N4 B1 176.1(14) . . . . ?
W1 N3 N4 B1 -1.2(18) . . . . ?
C50 N9 N10 C52 -2.5(16) . . . . ?
W2 N9 N10 C52 172.6(9) . . . . ?
C50 N9 N10 B2 177.4(13) . . . . ?
W2 N9 N10 B2 -7.6(17) . . . . ?
C18 C19 C20 C21 76.2(17) . . . . ?
C10 C19 C20 C21 -106.1(15) 2_566 . . . ?
C18 C19 C20 C25 -106.7(16) . . . . ?
C10 C19 C20 C25 71.0(18) 2_566 . . . ?
C18 N14 C15 C14 179.8(12) . . . . ?
Zn1 N14 C15 C14 -3.6(19) . . . . ?
C18 N14 C15 C16 2.5(15) . . . . ?
Zn1 N14 C15 C16 179.1(9) . . . . ?
C25 C20 C21 C22 3(2) . . . . ?
C19 C20 C21 C22 -179.9(12) . . . . ?
C15 N14 C18 C19 180.0(14) . . . . ?
Zn1 N14 C18 C19 3(2) . . . . ?
C15 N14 C18 C17 -3.9(15) . . . . ?
Zn1 N14 C18 C17 179.3(9) . . . . ?
C10 C19 C18 N14 -2(2) 2_566 . . . ?
C20 C19 C18 N14 175.2(13) . . . . ?
C10 C19 C18 C17 -178.1(13) 2_566 . . . ?
C20 C19 C18 C17 0(2) . . . . ?
C37 N6 N5 C35 -6(2) . . . . ?
B1 N6 N5 C35 -177.6(16) . . . . ?
C37 N6 N5 W1 178.0(12) . . . . ?
B1 N6 N5 W1 6.2(18) . . . . ?
N14 C15 C14 C13 2(2) . . . . ?
C16 C15 C14 C13 178.7(13) . . . . ?
N14 C15 C14 C7 -178.7(12) . . . . ?
C16 C15 C14 C7 -2(2) . . . . ?
C47 N8 N7 C45 -1.9(17) . . . . ?
B2 N8 N7 C45 174.5(14) . . . . ?
C47 N8 N7 W2 171.9(10) . . . . ?
B2 N8 N7 W2 -11.7(17) . . . . ?
C15 C14 C13 N13 1(2) . . . . ?
C7 C14 C13 N13 -178.7(12) . . . . ?
C15 C14 C13 C12 179.6(13) . . . . ?
C7 C14 C13 C12 0(2) . . . . ?
C10 N13 C13 C14 178.3(12) . . . . ?
Zn1 N13 C13 C14 -1.3(18) . . . . ?
C10 N13 C13 C12 -0.8(13) . . . . ?
Zn1 N13 C13 C12 179.6(8) . . . . ?
C11 C12 C13 C14 -178.7(13) . . . . ?
C11 C12 C13 N13 0.4(16) . . . . ?
C55 N11 N12 C57 0.6(17) . . . . ?
W2 N11 N12 C57 176.1(11) . . . . ?
C55 N11 N12 B2 -178.9(13) . . . . ?
W2 N11 N12 B2 -3.4(15) . . . . ?
C13 C14 C7 C8 -108.5(15) . . . . ?
C15 C14 C7 C8 72.0(17) . . . . ?
C13 C14 C7 C6 67.3(16) . . . . ?
C15 C14 C7 C6 -112.2(13) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C14 C7 C8 C9 177.8(12) . . . . ?
C13 C12 C11 C10 0.2(16) . . . . ?
N13 C10 C11 C12 -0.7(16) . . . . ?
C19 C10 C11 C12 -178.9(13) 2_566 . . . ?
C8 C7 C6 C5 -3(2) . . . . ?
C14 C7 C6 C5 -178.8(11) . . . . ?
N14 C18 C17 C16 4.0(16) . . . . ?
C19 C18 C17 C16 -179.6(13) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C5 C4 C9 C8 5(2) . . . . ?
C1 C4 C9 C8 -174.7(14) . . . . ?
C7 C8 C9 C4 -3(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C26 178.7(13) . . . . ?
N12 N11 C55 C56 0.7(18) . . . . ?
W2 N11 C55 C56 -174.0(11) . . . . ?
N12 N11 C55 C54 -179.2(13) . . . . ?
W2 N11 C55 C54 6(2) . . . . ?
C9 C4 C5 C6 -6(2) . . . . ?
C1 C4 C5 C6 173.7(14) . . . . ?
C7 C6 C5 C4 5(2) . . . . ?
N1 N2 C32 C31 0.5(18) . . . . ?
B1 N2 C32 C31 179.4(15) . . . . ?
N1 N2 C32 C33 -179.1(15) . . . . ?
B1 N2 C32 C33 0(3) . . . . ?
N9 N10 C52 C51 5.7(19) . . . . ?
B2 N10 C52 C51 -174.2(17) . . . . ?
N9 N10 C52 C53 176.9(12) . . . . ?
B2 N10 C52 C53 -3(3) . . . . ?
N3 N4 C42 C41 1(2) . . . . ?
B1 N4 C42 C41 -174.2(16) . . . . ?
N3 N4 C42 C43 -176.4(18) . . . . ?
B1 N4 C42 C43 8(3) . . . . ?
C18 C17 C16 C15 -2.3(16) . . . . ?
N14 C15 C16 C17 -0.1(16) . . . . ?
C14 C15 C16 C17 -177.2(13) . . . . ?
N2 N1 C30 C31 1.4(18) . . . . ?
W1 N1 C30 C31 173.1(11) . . . . ?
N2 N1 C30 C29 -178.1(14) . . . . ?
W1 N1 C30 C29 -6(2) . . . . ?
N10 C52 C51 C50 -6(2) . . . . ?
C53 C52 C51 C50 -176.5(15) . . . . ?
C21 C20 C25 C24 -3(3) . . . . ?
C19 C20 C25 C24 -179.9(16) . . . . ?
C45 C46 C47 N8 -3(2) . . . . ?
C45 C46 C47 C48 177.3(19) . . . . ?
N7 N8 C47 C46 2.9(19) . . . . ?
B2 N8 C47 C46 -172.6(16) . . . . ?
N7 N8 C47 C48 -177.2(15) . . . . ?
B2 N8 C47 C48 7(3) . . . . ?
N6 N5 C35 C36 1(3) . . . . ?
W1 N5 C35 C36 176.9(16) . . . . ?
N6 N5 C35 C34 -179(2) . . . . ?
W1 N5 C35 C34 -3(4) . . . . ?
N5 N6 C37 C36 8(2) . . . . ?
B1 N6 C37 C36 178.3(17) . . . . ?
N5 N6 C37 C38 -178.1(18) . . . . ?
B1 N6 C37 C38 -8(3) . . . . ?
N4 N3 C40 C41 -1.3(17) . . . . ?
W1 N3 C40 C41 175.6(12) . . . . ?
N4 N3 C40 C39 -178.2(15) . . . . ?
W1 N3 C40 C39 -1(2) . . . . ?
N8 N7 C45 C46 0(2) . . . . ?
W2 N7 C45 C46 -172.3(12) . . . . ?
N8 N7 C45 C44 -177.4(17) . . . . ?
W2 N7 C45 C44 10(3) . . . . ?
C47 C46 C45 N7 2(2) . . . . ?
C47 C46 C45 C44 179(2) . . . . ?
C20 C25 C24 C23 1(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C26 C23 C24 C25 -178.5(15) . . . . ?
N11 C55 C56 C57 -2(2) . . . . ?
C54 C55 C56 C57 178.2(17) . . . . ?
N10 N9 C50 C51 -1.3(17) . . . . ?
W2 N9 C50 C51 -175.6(9) . . . . ?
N10 N9 C50 C49 -177.2(15) . . . . ?
W2 N9 C50 C49 8(2) . . . . ?
C52 C51 C50 N9 4.7(19) . . . . ?
C52 C51 C50 C49 -179.5(17) . . . . ?
C55 C56 C57 N12 2(2) . . . . ?
C55 C56 C57 C58 -180(2) . . . . ?
N11 N12 C57 C56 -2(2) . . . . ?
B2 N12 C57 C56 177.7(16) . . . . ?
N11 N12 C57 C58 -179.8(18) . . . . ?
B2 N12 C57 C58 0(3) . . . . ?
N4 C42 C41 C40 -2(2) . . . . ?
C43 C42 C41 C40 175.7(19) . . . . ?
N3 C40 C41 C42 2(2) . . . . ?
C39 C40 C41 C42 178.8(18) . . . . ?
C52 N10 B2 N8 -113.2(19) . . . . ?
N9 N10 B2 N8 67.0(14) . . . . ?
C52 N10 B2 N12 123.4(17) . . . . ?
N9 N10 B2 N12 -56(2) . . . . ?
N7 N8 B2 N10 -53.8(16) . . . . ?
C47 N8 B2 N10 121.3(18) . . . . ?
N7 N8 B2 N12 70.8(18) . . . . ?
C47 N8 B2 N12 -114.2(17) . . . . ?
C57 N12 B2 N10 -116(2) . . . . ?
N11 N12 B2 N10 62.9(18) . . . . ?
C57 N12 B2 N8 119(2) . . . . ?
N11 N12 B2 N8 -61.7(16) . . . . ?
N2 C32 C31 C30 0(2) . . . . ?
C33 C32 C31 C30 179.9(18) . . . . ?
N1 C30 C31 C32 -1(2) . . . . ?
C29 C30 C31 C32 178.3(17) . . . . ?
C42 N4 B1 N6 117.6(18) . . . . ?
N3 N4 B1 N6 -57.9(18) . . . . ?
C42 N4 B1 N2 -123.7(17) . . . . ?
N3 N4 B1 N2 60.8(16) . . . . ?
C37 N6 B1 N4 -114.9(19) . . . . ?
N5 N6 B1 N4 54.9(18) . . . . ?
C37 N6 B1 N2 125.4(18) . . . . ?
N5 N6 B1 N2 -64.9(15) . . . . ?
N1 N2 B1 N4 -64.0(17) . . . . ?
C32 N2 B1 N4 117.2(15) . . . . ?
N1 N2 B1 N6 56.6(16) . . . . ?
C32 N2 B1 N6 -122.3(15) . . . . ?
N5 C35 C36 C37 3(3) . . . . ?
C34 C35 C36 C37 -177(3) . . . . ?
N6 C37 C36 C35 -7(3) . . . . ?
C38 C37 C36 C35 180(2) . . . . ?
C26 W2 C27 O3 48(3) . . . . ?
C28 W2 C27 O3 133(3) . . . . ?
N9 W2 C27 O3 -55(3) . . . . ?
N11 W2 C27 O3 -153(2) . . . . ?
N7 W2 C27 O3 -135(3) . . . . ?

_refine_diff_density_max         2.193
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.117


####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 2008531'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;Australian National University
Australia
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_Compound_6          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The outer data was found to be especially weak
and could not be collected.
;
_vrf_PLAT088_Compound_6          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.73 Note  
RESPONSE: As above.
;
# end Validation Reply Form


_audit_creation_date             2020-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C116 H114 Au4 B4 Cl4 N28 O8 W4'
_chemical_formula_sum            'C116 H114 Au4 B4 Cl4 N28 O8 W4'
_chemical_formula_weight         3736.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C116 H114 Au4 B4 Cl4 N28 O8 W4'
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   15.2352(12)
_cell_length_b                   15.6101(10)
_cell_length_c                   16.9339(15)
_cell_angle_alpha                86.793(6)
_cell_angle_beta                 67.571(8)
_cell_angle_gamma                80.675(6)
_cell_volume                     3673.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2569
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      39.4570
_cell_measurement_theta_min      5.5100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1770
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -10 -2 0.0215
1 10 2 0.0215
8 0 -2 0.0593
-8 0 2 0.0593
-8 1 -9 0.0112
8 -1 9 0.0112
0 -9 -4 0.0224
0 9 4 0.0224

_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.1352 -9.9747 -2.1444 0.0793 0.3236 -0.9429
1.1352 9.9747 2.1444 -0.0793 -0.3236 0.9429
8.3134 0.2854 -1.8564 -0.2095 -0.8799 -0.4265
-8.3134 -0.2854 1.8564 0.2095 0.8799 0.4265
-8.1274 0.8191 -8.8138 0.9683 0.1800 0.1733
8.1274 -0.8191 8.8138 -0.9683 -0.1800 -0.1733
0.3466 -8.9787 -4.1290 0.1700 0.0338 -0.9849
-0.3466 8.9787 4.1290 -0.1700 -0.0338 0.9849

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9229
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        40.220
_diffrn_reflns_theta_max         40.220
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  74.00   1.00   90.00    --   42.11 -98.00 -93.00   60
  2  ω    -19.00  57.00   1.00   90.00    --   42.11 -38.00-150.00   76
  3  ω     14.00 114.00   1.00   90.00    --   42.11  19.00-150.00  100
  4  ω      7.00  75.00   1.00   90.00    --   42.11 -99.00   0.00   68
  5  ω     32.00  60.00   1.00   90.00    --   42.11-125.00  90.00   28
  6  ω     68.00  96.00   1.00   90.00    --   42.11-125.00  90.00   28
  7  ω    -19.00  69.00   1.00   90.00    --   42.11 -77.00 150.00   88
  8  ω     40.00  72.00   1.00   90.00    --   42.11  57.00   0.00   32
  9  ω     62.00 114.00   1.00   90.00    --   42.11  19.00  60.00   52
 10  ω     32.00  78.00   1.00   90.00    --   42.11  57.00 -30.00   46
 11  ω    -15.00  18.00   1.00   90.00    --   42.11 -77.00  60.00   33
 12  ω     30.00  68.00   1.00   90.00    --   42.11 -77.00  60.00   38
 13  ω   -110.00 -52.00   1.00   90.00    --  -42.81 -57.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413761000
_diffrn_orient_matrix_UB_12      0.0119392000
_diffrn_orient_matrix_UB_13      -0.0705967000
_diffrn_orient_matrix_UB_21      -0.0911553000
_diffrn_orient_matrix_UB_22      -0.0350447000
_diffrn_orient_matrix_UB_23      0.0603748000
_diffrn_orient_matrix_UB_31      -0.0472292000
_diffrn_orient_matrix_UB_32      0.0929091000
_diffrn_orient_matrix_UB_33      0.0325267000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2920
_reflns_number_total             4364
_reflns_odcompleteness_completeness 97.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         4364
_refine_ls_number_restraints     779
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B2-H2
 1.15 with sigma of 0.02
 B1-H1
 1.15 with sigma of 0.02
 C57-C56
 1.5 with sigma of 0.02
 C56-C55
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C1)
4. Rigid body (RIGU) restrains
 C34, C43, C39, C49, B2, C33, B1, C29, C10, C25, N10, C57, C52, C26, C56, C37,
 C27, C55, C1, C38, C11, C54, C024, C21, C35, C15, C45, C16, C44, O1, N14, C47,
 C20, C46, N4, W1, C14, C40, C6, N3, C3, Au2, C12, O4, N13, Au1, O2, O3, N12,
 Cl2, Cl1, N7, N9, N1, N5, C17, C13, C42, C18, C24, N6, C48, C19, C4, C9, N8,
 W2, C31, C32, C30, C51, C8, C36, C22, N11, C23, C53, C2, C28, C41, C50, C5, N2,
  C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H13(0.5) H14(0.5)
6.a Ternary CH refined with riding coordinates and stretchable bonds:
 B1(H1), B2(H2)
6.b Me refined with riding coordinates:
 C30(H30A,H30B,H30C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C)
6.c Aromatic/amide H refined with riding coordinates:
 N13(H13), N14(H14), C19(H19), C20(H20), C10(H10), C23(H23), C7(H7), C6(H6),
 C11(H11), C22(H22), C3(H3), C15(H15), C16(H16), C4(H4), C27(H27), C46(H46),
 C50(H50), C32(H32), C37(H37), C55(H55)
6.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C35(H35A,H35B,
 H35C), C024(H02A,H02B,H02C), C34(H34A,H34B,H34C), C29(H29A,H29B,H29C),
 C25(H25A,H25B,H25C), C39(H39A,H39B,H39C)
;
_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
Au2 Au 0.09227(9) 0.56915(8) 0.39177(8) 0.1135(6) Uani 1 1 d . . . . .
W2 W 0.22408(10) 0.66620(9) 0.40073(9) 0.1162(6) Uani 1 1 d . . . . .
Au1 Au 1.16294(10) 0.20008(9) 0.17324(9) 0.1338(7) Uani 1 1 d . . . . .
W1 W 1.12751(11) 0.22807(10) 0.02621(9) 0.1255(7) Uani 1 1 d . . . . .
Cl2 Cl -0.0467(5) 0.5652(5) 0.3706(5) 0.139(3) Uani 1 1 d . . . . .
Cl1 Cl 1.2668(7) 0.2078(6) 0.2400(6) 0.179(4) Uani 1 1 d . . . . .
O4 O 0.2222(16) 0.6414(13) 0.5827(14) 0.135(8) Uani 1 1 d . . . . .
N13 N 0.5366(15) 0.1036(12) 0.4274(13) 0.097(6) Uani 1 1 d . . . . .
H13 H 0.519821 0.059236 0.458819 0.116 Uiso 0.5 1 calc R U P . .
N14 N 0.3594(15) 0.0596(13) 0.5480(14) 0.108(7) Uani 1 1 d . . . . .
H14 H 0.416271 0.030790 0.525530 0.129 Uiso 0.5 1 calc R U P . .
O2 O 1.1319(15) 0.0397(15) -0.0266(14) 0.157(9) Uani 1 1 d . . . . .
C40 C 1.143(3) 0.105(2) 0.000(3) 0.178(14) Uani 1 1 d . . . . .
N9 N 0.0841(19) 0.7587(15) 0.4551(19) 0.134(8) Uani 1 1 d . . . . .
O3 O 0.4345(15) 0.5609(15) 0.3161(14) 0.163(9) Uani 1 1 d . . . . .
N3 N 1.2849(17) 0.2146(15) -0.0263(15) 0.126(7) Uani 1 1 d . . . . .
N7 N 0.2977(18) 0.7802(16) 0.3954(17) 0.131(8) Uani 1 1 d . . . . .
C9 C 0.629(2) 0.1164(19) 0.3716(17) 0.111(9) Uani 1 1 d . . . . .
N1 N 1.149(2) 0.2690(18) -0.1049(18) 0.153(8) Uani 1 1 d . . . . .
N5 N 1.132(2) 0.3608(17) 0.0460(19) 0.152(8) Uani 1 1 d . . . . .
C17 C 0.282(2) 0.0304(18) 0.6086(19) 0.097(8) Uani 1 1 d . . . . .
O1 O 0.9125(17) 0.2769(15) 0.0539(14) 0.174(9) Uani 1 1 d . . . . .
C13 C 0.380(2) 0.2023(19) 0.4725(18) 0.106(8) Uani 1 1 d . . . . .
C42 C 0.366(2) 0.605(2) 0.3461(19) 0.117(9) Uani 1 1 d . . . . .
C18 C 0.336(2) 0.288(2) 0.4572(18) 0.110(9) Uani 1 1 d . . . . .
N6 N 1.203(3) 0.412(2) -0.014(2) 0.173(9) Uani 1 1 d . . . . .
C19 C 0.279(2) 0.3045(18) 0.4094(17) 0.118(9) Uani 1 1 d . . . . .
H19 H 0.268023 0.258142 0.384091 0.142 Uiso 1 1 calc R U . . .
C20 C 0.239(2) 0.3854(19) 0.3985(19) 0.128(10) Uani 1 1 d . . . . .
H20 H 0.201710 0.392499 0.365489 0.154 Uiso 1 1 calc R U . . .
N4 N 1.327(2) 0.279(2) -0.0719(19) 0.168(11) Uani 1 1 d . . . . .
C10 C 0.629(2) 0.2022(17) 0.3309(18) 0.121(9) Uani 1 1 d . . . . .
H10 H 0.681537 0.227354 0.295013 0.145 Uiso 1 1 calc R U . . .
C8 C 0.714(2) 0.0528(18) 0.3565(19) 0.116(9) Uani 1 1 d . . . . .
C12 C 0.477(2) 0.1811(17) 0.4198(17) 0.105(8) Uani 1 1 d . . . . .
C23 C 0.347(2) 0.3608(18) 0.4922(18) 0.122(9) Uani 1 1 d . . . . .
H23 H 0.381240 0.351788 0.527651 0.147 Uiso 1 1 calc R U . . .
C7 C 0.938(2) 0.1590(17) 0.276(2) 0.124(9) Uani 1 1 d . . . . .
H7 H 0.965154 0.194828 0.299542 0.148 Uiso 1 1 calc R U . . .
C5 C 0.811(2) 0.0810(16) 0.297(2) 0.105(8) Uani 1 1 d . . . . .
C6 C 0.856(2) 0.1276(17) 0.328(2) 0.123(9) Uani 1 1 d . . . . .
H6 H 0.831375 0.139521 0.386288 0.148 Uiso 1 1 calc R U . . .
N10 N 0.086(2) 0.8377(18) 0.416(2) 0.175(9) Uani 1 1 d . . . . .
N2 N 1.217(3) 0.331(2) -0.143(2) 0.188(11) Uani 1 1 d . . . . .
C2 C 0.984(2) 0.1372(19) 0.184(2) 0.132(10) Uani 1 1 d . . . . .
C11 C 0.535(2) 0.2354(19) 0.3585(17) 0.114(9) Uani 1 1 d . . . . .
H11 H 0.510956 0.287650 0.339637 0.137 Uiso 1 1 calc R U . . .
C1 C 1.0590(18) 0.1814(16) 0.121(2) 0.110(5) Uani 1 1 d . . . . .
C44 C 0.428(2) 0.7275(19) 0.445(2) 0.166(13) Uani 1 1 d . . . . .
H44A H 0.397269 0.716301 0.505126 0.249 Uiso 1 1 calc R U . . .
H44B H 0.487544 0.748370 0.435238 0.249 Uiso 1 1 calc R U . . .
H44C H 0.441323 0.674852 0.413408 0.249 Uiso 1 1 calc R U . . .
C49 C 0.003(3) 0.755(2) 0.527(2) 0.132(10) Uani 1 1 d . . . . .
C14 C 0.328(2) 0.1488(19) 0.5281(19) 0.108(8) Uani 1 1 d . . . . .
C22 C 0.312(2) 0.4469(18) 0.481(2) 0.141(11) Uani 1 1 d . . . . .
H22 H 0.327483 0.492879 0.502548 0.169 Uiso 1 1 calc R U . . .
C41 C 1.003(3) 0.268(2) 0.040(2) 0.165(10) Uani 1 1 d . . . . .
C3 C 0.926(2) 0.0963(19) 0.161(2) 0.128(10) Uani 1 1 d . . . . .
H3 H 0.944240 0.088780 0.102254 0.153 Uiso 1 1 calc R U . . .
C15 C 0.226(2) 0.1665(19) 0.5812(19) 0.128(10) Uani 1 1 d . . . . .
H15 H 0.185177 0.218395 0.584276 0.154 Uiso 1 1 calc R U . . .
C45 C 0.365(2) 0.794(2) 0.418(2) 0.130(10) Uani 1 1 d . . . . .
C16 C 0.202(2) 0.0933(17) 0.6250(17) 0.118(10) Uani 1 1 d . . . . .
H16 H 0.140460 0.086252 0.661471 0.142 Uiso 1 1 calc R U . . .
C4 C 0.845(2) 0.0647(19) 0.211(2) 0.144(12) Uani 1 1 d . . . . .
H4 H 0.813877 0.033193 0.187596 0.172 Uiso 1 1 calc R U . . .
C27 C 1.138(4) 0.305(3) -0.229(3) 0.209(18) Uani 1 1 d . . . . .
H27 H 1.119372 0.304558 -0.275129 0.250 Uiso 1 1 calc R U . . .
B1 B 1.269(3) 0.351(3) -0.090(3) 0.154(9) Uani 1 1 d D . . . .
H1 H 1.323(4) 0.394(3) -0.134(3) 0.185 Uiso 1 1 calc DR U . . .
N8 N 0.263(2) 0.8542(17) 0.3649(18) 0.151(9) Uani 1 1 d . . . . .
C46 C 0.375(3) 0.881(2) 0.401(2) 0.148(11) Uani 1 1 d . . . . .
H46 H 0.422590 0.906623 0.406816 0.178 Uiso 1 1 calc R U . . .
C31 C 1.353(2) 0.147(2) -0.0206(18) 0.113(9) Uani 1 1 d . . . . .
C47 C 0.304(3) 0.924(2) 0.374(2) 0.159(13) Uani 1 1 d . . . . .
C48 C -0.0137(19) 0.6843(17) 0.580(2) 0.151(12) Uani 1 1 d . . . . .
H48A H 0.000331 0.632776 0.546139 0.227 Uiso 1 1 calc R U . . .
H48B H -0.079723 0.691741 0.618477 0.227 Uiso 1 1 calc R U . . .
H48C H 0.027033 0.678926 0.611958 0.227 Uiso 1 1 calc R U . . .
C28 C 1.201(3) 0.351(3) -0.222(3) 0.170(12) Uani 1 1 d . . . . .
C30 C 1.340(2) 0.0623(17) 0.0241(18) 0.177(14) Uani 1 1 d . . . . .
H30A H 1.401795 0.029332 0.015697 0.266 Uiso 1 1 calc R U . . .
H30B H 1.304022 0.072410 0.084048 0.266 Uiso 1 1 calc R U . . .
H30C H 1.305876 0.030531 0.001307 0.266 Uiso 1 1 calc R U . . .
C51 C -0.006(3) 0.888(2) 0.456(3) 0.199(16) Uani 1 1 d . . . . .
C53 C 0.277(2) 0.569(2) 0.189(2) 0.185(13) Uani 1 1 d . . . . .
H53A H 0.324770 0.547215 0.212623 0.277 Uiso 1 1 calc R U . . .
H53B H 0.302940 0.556539 0.129001 0.277 Uiso 1 1 calc R U . . .
H53C H 0.221601 0.540438 0.216654 0.277 Uiso 1 1 calc R U . . .
C36 C 1.081(4) 0.424(3) 0.108(3) 0.174(13) Uani 1 1 d . . . . .
C50 C -0.048(2) 0.831(2) 0.516(3) 0.193(15) Uani 1 1 d . . . . .
H50 H -0.112844 0.844770 0.550658 0.232 Uiso 1 1 calc R U . . .
N11 N 0.227(2) 0.708(2) 0.278(2) 0.164(9) Uani 1 1 d . . . . .
C32 C 1.446(3) 0.176(2) -0.067(2) 0.179(14) Uani 1 1 d . . . . .
H32 H 1.507671 0.149688 -0.071608 0.215 Uiso 1 1 calc R U . . .
C26 C 1.106(3) 0.261(3) -0.160(3) 0.154(11) Uani 1 1 d . . . . .
C35 C 1.000(3) 0.405(2) 0.181(2) 0.214(18) Uani 1 1 d . . . . .
H35A H 1.018441 0.396059 0.229675 0.322 Uiso 1 1 calc R U . . .
H35B H 0.979018 0.354287 0.170308 0.322 Uiso 1 1 calc R U . . .
H35C H 0.949128 0.453611 0.192425 0.322 Uiso 1 1 calc R U . . .
C54 C 0.247(3) 0.671(3) 0.205(3) 0.164(11) Uani 1 1 d . . . . .
C37 C 1.111(4) 0.502(3) 0.087(3) 0.192(14) Uani 1 1 d . . . . .
H37 H 1.081414 0.552172 0.119105 0.231 Uiso 1 1 calc R U . . .
C024 C 0.287(3) 1.0112(19) 0.343(3) 0.26(2) Uani 1 1 d . . . . .
H02A H 0.336405 1.017231 0.287482 0.387 Uiso 1 1 calc R U . . .
H02B H 0.289650 1.052475 0.381657 0.387 Uiso 1 1 calc R U . . .
H02C H 0.225601 1.021487 0.338483 0.387 Uiso 1 1 calc R U . . .
C55 C 0.234(3) 0.742(3) 0.146(3) 0.246(18) Uani 1 1 d D . . . .
H55 H 0.250400 0.734420 0.087403 0.295 Uiso 1 1 calc R U . . .
C38 C 1.193(4) 0.497(3) 0.011(4) 0.23(2) Uani 1 1 d . . . . .
C52 C -0.037(3) 0.9763(19) 0.432(3) 0.32(3) Uani 1 1 d . . . . .
H52A H 0.015108 0.995217 0.384503 0.479 Uiso 1 1 calc R U . . .
H52B H -0.090841 0.976325 0.415730 0.479 Uiso 1 1 calc R U . . .
H52C H -0.054944 1.015056 0.479410 0.479 Uiso 1 1 calc R U . . .
C34 C 1.497(3) 0.301(2) -0.168(3) 0.28(2) Uani 1 1 d . . . . .
H34A H 1.494695 0.295829 -0.223081 0.413 Uiso 1 1 calc R U . . .
H34B H 1.559004 0.274618 -0.168914 0.413 Uiso 1 1 calc R U . . .
H34C H 1.485913 0.361085 -0.152415 0.413 Uiso 1 1 calc R U . . .
C43 C 0.220(2) 0.647(2) 0.522(2) 0.120(10) Uani 1 1 d . . . . .
C29 C 1.265(3) 0.428(3) -0.268(3) 0.26(2) Uani 1 1 d . . . . .
H29A H 1.259377 0.469872 -0.225794 0.393 Uiso 1 1 calc R U . . .
H29B H 1.242795 0.456896 -0.309917 0.393 Uiso 1 1 calc R U . . .
H29C H 1.331692 0.403332 -0.295413 0.393 Uiso 1 1 calc R U . . .
B2 B 0.170(4) 0.861(3) 0.341(4) 0.176(10) Uani 1 1 d D . . . .
H2 H 0.152(4) 0.931(3) 0.318(4) 0.211 Uiso 1 1 calc DR U . . .
C57 C 0.161(4) 0.914(2) 0.164(3) 0.34(3) Uani 1 1 d D . . . .
H57A H 0.161661 0.912462 0.106996 0.517 Uiso 1 1 calc R U . . .
H57B H 0.097138 0.935703 0.202668 0.517 Uiso 1 1 calc R U . . .
H57C H 0.204265 0.952018 0.165141 0.517 Uiso 1 1 calc R U . . .
C25 C 1.036(3) 0.202(3) -0.147(2) 0.209(16) Uani 1 1 d . . . . .
H25A H 1.069210 0.145825 -0.170634 0.314 Uiso 1 1 calc R U . . .
H25B H 0.993332 0.224598 -0.175609 0.314 Uiso 1 1 calc R U . . .
H25C H 0.999443 0.196580 -0.087270 0.314 Uiso 1 1 calc R U . . .
C39 C 1.259(3) 0.550(2) -0.043(3) 0.248(19) Uani 1 1 d . . . . .
H39A H 1.314367 0.543607 -0.028154 0.372 Uiso 1 1 calc R U . . .
H39B H 1.228907 0.609161 -0.036643 0.372 Uiso 1 1 calc R U . . .
H39C H 1.278516 0.531849 -0.101647 0.372 Uiso 1 1 calc R U . . .
C33 C 1.418(3) 0.254(3) -0.100(3) 0.188(17) Uani 1 1 d . . . . .
N12 N 0.202(2) 0.797(2) 0.266(2) 0.192(10) Uani 1 1 d . . . . .
C21 C 0.2510(18) 0.4606(19) 0.4346(18) 0.107(8) Uani 1 1 d . . . . .
C24 C 0.2187(16) 0.5456(17) 0.4183(18) 0.110(5) Uani 1 1 d . . . . .
C56 C 0.193(3) 0.822(2) 0.191(3) 0.246(18) Uani 1 1 d 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
Au2 W2 2.7560(19) . ?
Au2 Cl2 2.288(7) . ?
Au2 C24 2.11(2) . ?
W2 N9 2.27(3) . ?
W2 N7 2.23(3) . ?
W2 C42 2.09(3) . ?
W2 N11 2.14(3) . ?
W2 C43 2.04(3) . ?
W2 C24 1.90(3) . ?
Au1 W1 2.740(2) . ?
Au1 Cl1 2.288(9) . ?
Au1 C1 2.15(2) . ?
W1 C40 1.95(4) . ?
W1 N3 2.19(2) . ?
W1 N1 2.19(3) . ?
W1 N5 2.14(3) . ?
W1 C1 1.75(3) . ?
W1 C41 1.83(4) . ?
O4 C43 1.03(3) . ?
N13 H13 0.8600 . ?
N13 C9 1.40(3) . ?
N13 C12 1.42(3) . ?
N14 H14 0.8600 . ?
N14 C17 1.36(3) . ?
N14 C14 1.46(3) . ?
O2 C40 1.20(4) . ?
N9 N10 1.37(3) . ?
N9 C49 1.37(3) . ?
O3 C42 1.10(3) . ?
N3 N4 1.32(3) . ?
N3 C31 1.38(3) . ?
N7 C45 1.27(3) . ?
N7 N8 1.35(3) . ?
C9 C10 1.47(3) . ?
C9 C8 1.44(3) . ?
N1 N2 1.47(4) . ?
N1 C26 1.34(4) . ?
N5 N6 1.48(3) . ?
N5 C36 1.39(4) . ?
C17 C8 1.40(3) 2_656 ?
C17 C16 1.38(3) . ?
O1 C41 1.29(4) . ?
C13 C18 1.46(3) . ?
C13 C12 1.40(3) . ?
C13 C14 1.33(3) . ?
C18 C19 1.38(3) . ?
C18 C23 1.37(3) . ?
N6 B1 1.56(5) . ?
N6 C38 1.37(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.35(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.42(3) . ?
N4 B1 1.42(4) . ?
N4 C33 1.28(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.35(3) . ?
C8 C5 1.56(4) . ?
C12 C11 1.42(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.39(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.37(3) . ?
C7 C2 1.48(4) . ?
C5 C6 1.32(3) . ?
C5 C4 1.38(4) . ?
C6 H6 0.9300 . ?
N10 C51 1.42(4) . ?
N10 B2 1.51(5) . ?
N2 B1 1.49(5) . ?
N2 C28 1.44(4) . ?
C2 C1 1.47(4) . ?
C2 C3 1.35(3) . ?
C11 H11 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.47(4) . ?
C49 C48 1.38(4) . ?
C49 C50 1.35(3) . ?
C14 C15 1.46(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.41(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.35(3) . ?
C45 C46 1.39(4) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.34(5) . ?
C27 C26 1.28(5) . ?
B1 H1 1.15(2) . ?
N8 C47 1.38(4) . ?
N8 B2 1.60(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.39(4) . ?
C31 C30 1.49(3) . ?
C31 C32 1.48(4) . ?
C47 C024 1.45(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C28 C29 1.65(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 C50 1.35(4) . ?
C51 C52 1.47(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.60(5) . ?
C36 C35 1.42(5) . ?
C36 C37 1.35(5) . ?
C50 H50 0.9300 . ?
N11 C54 1.30(4) . ?
N11 N12 1.39(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.39(4) . ?
C26 C25 1.48(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C54 C55 1.49(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.41(6) . ?
C024 H02A 0.9600 . ?
C024 H02B 0.9600 . ?
C024 H02C 0.9600 . ?
C55 H55 0.9300 . ?
C55 C56 1.42(2) . ?
C38 C39 1.41(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.56(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B2 H2 1.15(2) . ?
B2 N12 1.55(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C56 1.55(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N12 C56 1.36(4) . ?
C21 C24 1.39(3) . ?

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
Cl2 Au2 W2 148.3(2) . . ?
C24 Au2 W2 43.5(7) . . ?
C24 Au2 Cl2 168.1(7) . . ?
N9 W2 Au2 77.6(6) . . ?
N7 W2 Au2 160.3(7) . . ?
N7 W2 N9 86.7(9) . . ?
C42 W2 Au2 113.7(8) . . ?
C42 W2 N9 167.8(10) . . ?
C42 W2 N7 81.3(11) . . ?
C42 W2 N11 90.6(12) . . ?
N11 W2 Au2 82.3(7) . . ?
N11 W2 N9 86.4(11) . . ?
N11 W2 N7 84.9(10) . . ?
C43 W2 Au2 104.1(11) . . ?
C43 W2 N9 88.5(11) . . ?
C43 W2 N7 87.1(13) . . ?
C43 W2 C42 92.8(12) . . ?
C43 W2 N11 170.8(13) . . ?
C24 W2 Au2 49.9(7) . . ?
C24 W2 N9 117.4(9) . . ?
C24 W2 N7 149.8(9) . . ?
C24 W2 C42 74.6(11) . . ?
C24 W2 N11 112.8(12) . . ?
C24 W2 C43 76.4(13) . . ?
Cl1 Au1 W1 146.7(3) . . ?
C1 Au1 W1 39.6(9) . . ?
C1 Au1 Cl1 173.3(9) . . ?
C40 W1 Au1 94.6(14) . . ?
C40 W1 N3 86.9(13) . . ?
C40 W1 N1 93.8(15) . . ?
C40 W1 N5 171.8(13) . . ?
N3 W1 Au1 79.7(6) . . ?
N1 W1 Au1 159.1(8) . . ?
N1 W1 N3 81.6(10) . . ?
N5 W1 Au1 84.5(7) . . ?
N5 W1 N3 84.9(10) . . ?
N5 W1 N1 84.5(10) . . ?
C1 W1 Au1 51.5(8) . . ?
C1 W1 C40 74.5(13) . . ?
C1 W1 N3 124.7(9) . . ?
C1 W1 N1 149.4(11) . . ?
C1 W1 N5 110.7(12) . . ?
C1 W1 C41 75.4(13) . . ?
C41 W1 Au1 116.2(11) . . ?
C41 W1 C40 103.7(18) . . ?
C41 W1 N3 159.5(13) . . ?
C41 W1 N1 80.2(13) . . ?
C41 W1 N5 84.0(14) . . ?
C9 N13 H13 128.2 . . ?
C9 N13 C12 104(2) . . ?
C12 N13 H13 128.2 . . ?
C17 N14 H14 126.3 . . ?
C17 N14 C14 107(2) . . ?
C14 N14 H14 126.3 . . ?
O2 C40 W1 159(4) . . ?
N10 N9 W2 114(2) . . ?
N10 N9 C49 113(3) . . ?
C49 N9 W2 132(2) . . ?
N4 N3 W1 119(2) . . ?
N4 N3 C31 111(3) . . ?
C31 N3 W1 130(2) . . ?
C45 N7 W2 134(3) . . ?
C45 N7 N8 110(3) . . ?
N8 N7 W2 116(2) . . ?
N13 C9 C10 112(3) . . ?
N13 C9 C8 124(3) . . ?
C8 C9 C10 124(3) . . ?
N2 N1 W1 117(2) . . ?
C26 N1 W1 136(3) . . ?
C26 N1 N2 106(4) . . ?
N6 N5 W1 124(2) . . ?
C36 N5 W1 136(3) . . ?
C36 N5 N6 99(3) . . ?
N14 C17 C8 123(3) . 2_656 ?
N14 C17 C16 109(3) . . ?
C16 C17 C8 128(3) . 2_656 ?
C12 C13 C18 114(3) . . ?
C14 C13 C18 121(3) . . ?
C14 C13 C12 125(3) . . ?
O3 C42 W2 168(3) . . ?
C19 C18 C13 125(3) . . ?
C23 C18 C13 121(3) . . ?
C23 C18 C19 114(3) . . ?
N5 N6 B1 107(3) . . ?
C38 N6 N5 115(4) . . ?
C38 N6 B1 138(5) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122(3) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 124(3) . . ?
C21 C20 H20 118.2 . . ?
N3 N4 B1 119(3) . . ?
C33 N4 N3 108(3) . . ?
C33 N4 B1 133(4) . . ?
C9 C10 H10 128.5 . . ?
C11 C10 C9 103(3) . . ?
C11 C10 H10 128.5 . . ?
C9 C8 C5 117(3) . . ?
C17 C8 C9 127(3) 2_656 . ?
C17 C8 C5 116(3) 2_656 . ?
N13 C12 C11 109(3) . . ?
C13 C12 N13 124(3) . . ?
C13 C12 C11 127(3) . . ?
C18 C23 H23 116.3 . . ?
C18 C23 C22 127(3) . . ?
C22 C23 H23 116.3 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C2 122(3) . . ?
C2 C7 H7 119.2 . . ?
C6 C5 C8 121(3) . . ?
C6 C5 C4 120(4) . . ?
C4 C5 C8 119(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 122(4) . . ?
C5 C6 H6 119.1 . . ?
N9 N10 C51 108(3) . . ?
N9 N10 B2 124(3) . . ?
C51 N10 B2 128(3) . . ?
N1 N2 B1 115(3) . . ?
C28 N2 N1 101(4) . . ?
C28 N2 B1 144(4) . . ?
C1 C2 C7 125(3) . . ?
C3 C2 C7 110(3) . . ?
C3 C2 C1 121(3) . . ?
C10 C11 C12 112(3) . . ?
C10 C11 H11 124.1 . . ?
C12 C11 H11 124.1 . . ?
W1 C1 Au1 88.9(11) . . ?
C2 C1 Au1 110(2) . . ?
C2 C1 W1 161(2) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
N9 C49 C48 124(3) . . ?
C50 C49 N9 98(3) . . ?
C50 C49 C48 137(4) . . ?
C13 C14 N14 128(3) . . ?
C13 C14 C15 127(3) . . ?
C15 C14 N14 105(3) . . ?
C23 C22 H22 121.7 . . ?
C23 C22 C21 117(3) . . ?
C21 C22 H22 121.7 . . ?
O1 C41 W1 166(3) . . ?
C2 C3 H3 115.5 . . ?
C2 C3 C4 129(3) . . ?
C4 C3 H3 115.5 . . ?
C14 C15 H15 126.5 . . ?
C16 C15 C14 107(3) . . ?
C16 C15 H15 126.5 . . ?
N7 C45 C44 127(4) . . ?
N7 C45 C46 106(4) . . ?
C46 C45 C44 127(4) . . ?
C17 C16 H16 124.5 . . ?
C15 C16 C17 111(3) . . ?
C15 C16 H16 124.5 . . ?
C5 C4 H4 121.3 . . ?
C3 C4 C5 117(3) . . ?
C3 C4 H4 121.3 . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 108(5) . . ?
N6 B1 H1 104.2 . . ?
N4 B1 N6 117(4) . . ?
N4 B1 N2 114(4) . . ?
N4 B1 H1 104.2 . . ?
N2 B1 N6 112(4) . . ?
N2 B1 H1 104.2 . . ?
N7 N8 C47 112(3) . . ?
N7 N8 B2 122(3) . . ?
C47 N8 B2 125(3) . . ?
C45 C46 H46 124.2 . . ?
C47 C46 C45 112(4) . . ?
C47 C46 H46 124.2 . . ?
N3 C31 C30 130(3) . . ?
N3 C31 C32 106(3) . . ?
C32 C31 C30 124(3) . . ?
N8 C47 C46 100(3) . . ?
N8 C47 C024 126(4) . . ?
C46 C47 C024 133(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C28 C29 106(4) . . ?
C27 C28 N2 111(5) . . ?
C27 C28 C29 143(5) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C51 C52 126(4) . . ?
C50 C51 N10 99(3) . . ?
C50 C51 C52 135(4) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N5 C36 C35 121(5) . . ?
C37 C36 N5 112(5) . . ?
C37 C36 C35 127(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121(4) . . ?
C51 C50 H50 119.5 . . ?
C54 N11 W2 136(3) . . ?
C54 N11 N12 106(4) . . ?
N12 N11 W2 118(3) . . ?
C31 C32 H32 129.8 . . ?
C33 C32 C31 100(3) . . ?
C33 C32 H32 129.8 . . ?
N1 C26 C25 124(4) . . ?
C27 C26 N1 114(5) . . ?
C27 C26 C25 122(5) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C54 C53 124(4) . . ?
N11 C54 C55 106(4) . . ?
C55 C54 C53 130(4) . . ?
C36 C37 H37 124.1 . . ?
C36 C37 C38 112(5) . . ?
C38 C37 H37 124.1 . . ?
C47 C024 H02A 109.5 . . ?
C47 C024 H02B 109.5 . . ?
C47 C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 109.5 . . ?
C54 C55 H55 124.7 . . ?
C56 C55 C54 111(4) . . ?
C56 C55 H55 124.7 . . ?
N6 C38 C37 101(5) . . ?
N6 C38 C39 118(6) . . ?
C39 C38 C37 141(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
O4 C43 W2 175(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 B2 N8 111(4) . . ?
N10 B2 H2 110.1 . . ?
N10 B2 N12 112(4) . . ?
N8 B2 H2 110.1 . . ?
N12 B2 N8 104(4) . . ?
N12 B2 H2 110.1 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C33 C32 115(4) . . ?
N4 C33 C34 127(4) . . ?
C32 C33 C34 118(4) . . ?
N11 N12 B2 120(3) . . ?
C56 N12 N11 118(4) . . ?
C56 N12 B2 121(4) . . ?
C22 C21 C20 116(3) . . ?
C24 C21 C20 125(3) . . ?
C24 C21 C22 118(3) . . ?
W2 C24 Au2 86.6(10) . . ?
C21 C24 Au2 117.7(19) . . ?
C21 C24 W2 156(2) . . ?
C55 C56 C57 133(5) . . ?
N12 C56 C55 98(4) . . ?
N12 C56 C57 128(4) . . ?

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
Au2 W2 C24 C21 176(6) . . . . ?
W2 N9 N10 C51 180(2) . . . . ?
W2 N9 N10 B2 3(5) . . . . ?
W2 N9 C49 C48 -7(5) . . . . ?
W2 N9 C49 C50 -180(2) . . . . ?
W2 N7 C45 C44 10(6) . . . . ?
W2 N7 C45 C46 -177(2) . . . . ?
W2 N7 N8 C47 172(2) . . . . ?
W2 N7 N8 B2 4(4) . . . . ?
W2 N11 C54 C53 2(6) . . . . ?
W2 N11 C54 C55 -179(3) . . . . ?
W2 N11 N12 B2 -2(4) . . . . ?
W2 N11 N12 C56 -173(3) . . . . ?
Au1 W1 C1 C2 -173(7) . . . . ?
Au1 W1 C41 O1 -78(13) . . . . ?
W1 N3 N4 B1 -4(4) . . . . ?
W1 N3 N4 C33 -176(3) . . . . ?
W1 N3 C31 C30 -1(5) . . . . ?
W1 N3 C31 C32 -179(2) . . . . ?
W1 N1 N2 B1 5(4) . . . . ?
W1 N1 N2 C28 -172(2) . . . . ?
W1 N1 C26 C27 173(3) . . . . ?
W1 N1 C26 C25 -13(6) . . . . ?
W1 N5 N6 B1 0(4) . . . . ?
W1 N5 N6 C38 179(3) . . . . ?
W1 N5 C36 C35 -2(6) . . . . ?
W1 N5 C36 C37 -177(3) . . . . ?
N13 C9 C10 C11 -5(3) . . . . ?
N13 C9 C8 C17 2(5) . . . 2_656 ?
N13 C9 C8 C5 -176(3) . . . . ?
N13 C12 C11 C10 -5(4) . . . . ?
N14 C17 C16 C15 -4(4) . . . . ?
N14 C14 C15 C16 -1(3) . . . . ?
C40 W1 C1 Au1 109.0(16) . . . . ?
C40 W1 C1 C2 -64(7) . . . . ?
C40 W1 C41 O1 25(13) . . . . ?
N9 W2 C24 Au2 41.2(13) . . . . ?
N9 W2 C24 C21 -142(5) . . . . ?
N9 N10 C51 C50 2(4) . . . . ?
N9 N10 C51 C52 -178(4) . . . . ?
N9 N10 B2 N8 -60(5) . . . . ?
N9 N10 B2 N12 55(5) . . . . ?
N9 C49 C50 C51 -10(5) . . . . ?
N3 W1 C1 Au1 34.0(14) . . . . ?
N3 W1 C1 C2 -139(6) . . . . ?
N3 W1 C41 O1 144(11) . . . . ?
N3 N4 B1 N6 70(5) . . . . ?
N3 N4 B1 N2 -63(5) . . . . ?
N3 N4 C33 C32 -9(6) . . . . ?
N3 N4 C33 C34 171(4) . . . . ?
N3 C31 C32 C33 -6(4) . . . . ?
N7 W2 C24 Au2 -179.2(15) . . . . ?
N7 W2 C24 C21 -3(7) . . . . ?
N7 C45 C46 C47 6(4) . . . . ?
N7 N8 C47 C46 8(4) . . . . ?
N7 N8 C47 C024 176(3) . . . . ?
N7 N8 B2 N10 56(5) . . . . ?
N7 N8 B2 N12 -64(5) . . . . ?
C9 N13 C12 C13 -171(3) . . . . ?
C9 N13 C12 C11 2(3) . . . . ?
C9 C10 C11 C12 6(3) . . . . ?
C9 C8 C5 C6 82(4) . . . . ?
C9 C8 C5 C4 -91(3) . . . . ?
N1 W1 C1 Au1 179.7(15) . . . . ?
N1 W1 C1 C2 6(8) . . . . ?
N1 W1 C41 O1 116(13) . . . . ?
N1 N2 B1 N6 -74(4) . . . . ?
N1 N2 B1 N4 61(5) . . . . ?
N1 N2 C28 C27 -3(5) . . . . ?
N1 N2 C28 C29 174(3) . . . . ?
N5 W1 C1 Au1 -64.3(11) . . . . ?
N5 W1 C1 C2 122(7) . . . . ?
N5 W1 C41 O1 -158(13) . . . . ?
N5 N6 B1 N4 -65(4) . . . . ?
N5 N6 B1 N2 69(4) . . . . ?
N5 N6 C38 C37 -2(5) . . . . ?
N5 N6 C38 C39 180(4) . . . . ?
N5 C36 C37 C38 -5(6) . . . . ?
C17 N14 C14 C13 180(3) . . . . ?
C17 N14 C14 C15 -1(3) . . . . ?
C17 C8 C5 C6 -96(3) 2_656 . . . ?
C17 C8 C5 C4 91(3) 2_656 . . . ?
C13 C18 C19 C20 179(3) . . . . ?
C13 C18 C23 C22 177(3) . . . . ?
C13 C12 C11 C10 168(3) . . . . ?
C13 C14 C15 C16 178(3) . . . . ?
C42 W2 C24 Au2 -141.0(13) . . . . ?
C42 W2 C24 C21 35(6) . . . . ?
C18 C13 C12 N13 176(2) . . . . ?
C18 C13 C12 C11 4(4) . . . . ?
C18 C13 C14 N14 177(3) . . . . ?
C18 C13 C14 C15 -2(5) . . . . ?
C18 C19 C20 C21 0(5) . . . . ?
C18 C23 C22 C21 6(5) . . . . ?
N6 N5 C36 C35 178(4) . . . . ?
N6 N5 C36 C37 4(4) . . . . ?
C19 C18 C23 C22 -4(5) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C19 C20 C21 C24 174(3) . . . . ?
C20 C21 C24 Au2 32(4) . . . . ?
C20 C21 C24 W2 -144(5) . . . . ?
N4 N3 C31 C30 180(3) . . . . ?
N4 N3 C31 C32 2(4) . . . . ?
C10 C9 C8 C17 -178(3) . . . 2_656 ?
C10 C9 C8 C5 4(4) . . . . ?
C8 C9 C10 C11 175(3) . . . . ?
C8 C17 C16 C15 178(3) 2_656 . . . ?
C8 C5 C6 C7 -175(2) . . . . ?
C8 C5 C4 C3 175(3) . . . . ?
C12 N13 C9 C10 2(3) . . . . ?
C12 N13 C9 C8 -179(3) . . . . ?
C12 C13 C18 C19 100(4) . . . . ?
C12 C13 C18 C23 -82(4) . . . . ?
C12 C13 C14 N14 2(5) . . . . ?
C12 C13 C14 C15 -177(3) . . . . ?
C23 C18 C19 C20 1(4) . . . . ?
C23 C22 C21 C20 -5(4) . . . . ?
C23 C22 C21 C24 -177(3) . . . . ?
C7 C2 C1 Au1 44(4) . . . . ?
C7 C2 C1 W1 -143(6) . . . . ?
C7 C2 C3 C4 -10(5) . . . . ?
C6 C7 C2 C1 167(3) . . . . ?
C6 C7 C2 C3 9(4) . . . . ?
C6 C5 C4 C3 2(5) . . . . ?
N10 N9 C49 C48 -177(3) . . . . ?
N10 N9 C49 C50 11(4) . . . . ?
N10 C51 C50 C49 5(5) . . . . ?
N10 B2 N12 N11 -57(5) . . . . ?
N10 B2 N12 C56 114(4) . . . . ?
N2 N1 C26 C27 2(5) . . . . ?
N2 N1 C26 C25 177(3) . . . . ?
C2 C7 C6 C5 -4(5) . . . . ?
C2 C3 C4 C5 5(5) . . . . ?
C1 W1 C41 O1 -45(12) . . . . ?
C1 C2 C3 C4 -169(3) . . . . ?
C44 C45 C46 C47 178(3) . . . . ?
C49 N9 N10 C51 -9(4) . . . . ?
C49 N9 N10 B2 174(4) . . . . ?
C14 N14 C17 C8 -179(2) . . . 2_656 ?
C14 N14 C17 C16 3(3) . . . . ?
C14 C13 C18 C19 -76(4) . . . . ?
C14 C13 C18 C23 103(4) . . . . ?
C14 C13 C12 N13 -9(5) . . . . ?
C14 C13 C12 C11 179(3) . . . . ?
C14 C15 C16 C17 3(4) . . . . ?
C22 C21 C24 Au2 -158(2) . . . . ?
C22 C21 C24 W2 26(7) . . . . ?
C41 W1 C1 Au1 -142.0(15) . . . . ?
C41 W1 C1 C2 45(7) . . . . ?
C3 C2 C1 Au1 -161(2) . . . . ?
C3 C2 C1 W1 12(9) . . . . ?
C45 N7 N8 C47 -6(4) . . . . ?
C45 N7 N8 B2 -173(4) . . . . ?
C45 C46 C47 N8 -8(4) . . . . ?
C45 C46 C47 C024 -174(4) . . . . ?
C4 C5 C6 C7 -2(5) . . . . ?
B1 N6 C38 C37 176(4) . . . . ?
B1 N6 C38 C39 -2(8) . . . . ?
B1 N4 C33 C32 -179(4) . . . . ?
B1 N4 C33 C34 1(9) . . . . ?
B1 N2 C28 C27 -179(6) . . . . ?
B1 N2 C28 C29 -2(7) . . . . ?
N8 N7 C45 C44 -173(3) . . . . ?
N8 N7 C45 C46 0(4) . . . . ?
N8 B2 N12 N11 62(4) . . . . ?
N8 B2 N12 C56 -127(4) . . . . ?
C31 N3 N4 B1 175(4) . . . . ?
C31 N3 N4 C33 4(4) . . . . ?
C31 C32 C33 N4 10(6) . . . . ?
C31 C32 C33 C34 -170(4) . . . . ?
C47 N8 B2 N10 -110(4) . . . . ?
C47 N8 B2 N12 130(4) . . . . ?
C48 C49 C50 C51 179(4) . . . . ?
C28 N2 B1 N6 102(6) . . . . ?
C28 N2 B1 N4 -123(5) . . . . ?
C28 C27 C26 N1 -4(6) . . . . ?
C28 C27 C26 C25 -179(4) . . . . ?
C30 C31 C32 C33 176(3) . . . . ?
C51 N10 B2 N8 124(4) . . . . ?
C51 N10 B2 N12 -121(4) . . . . ?
C53 C54 C55 C56 171(4) . . . . ?
C36 N5 N6 B1 -180(3) . . . . ?
C36 N5 N6 C38 -1(4) . . . . ?
C36 C37 C38 N6 4(6) . . . . ?
C36 C37 C38 C39 -178(6) . . . . ?
N11 W2 C24 Au2 -57.0(13) . . . . ?
N11 W2 C24 C21 119(6) . . . . ?
N11 C54 C55 C56 -7(5) . . . . ?
N11 N12 C56 C55 -11(5) . . . . ?
N11 N12 C56 C57 176(4) . . . . ?
C26 N1 N2 B1 178(3) . . . . ?
C26 N1 N2 C28 0(4) . . . . ?
C26 C27 C28 N2 4(6) . . . . ?
C26 C27 C28 C29 -171(5) . . . . ?
C35 C36 C37 C38 -180(5) . . . . ?
C54 N11 N12 B2 179(4) . . . . ?
C54 N11 N12 C56 8(5) . . . . ?
C54 C55 C56 C57 -178(4) . . . . ?
C54 C55 C56 N12 10(5) . . . . ?
C38 N6 B1 N4 117(5) . . . . ?
C38 N6 B1 N2 -109(6) . . . . ?
C52 C51 C50 C49 -175(4) . . . . ?
C43 W2 C24 Au2 122.2(13) . . . . ?
C43 W2 C24 C21 -61(6) . . . . ?
B2 N10 C51 C50 179(4) . . . . ?
B2 N10 C51 C52 -1(7) . . . . ?
B2 N8 C47 C46 176(4) . . . . ?
B2 N8 C47 C024 -17(6) . . . . ?
B2 N12 C56 C55 178(4) . . . . ?
B2 N12 C56 C57 5(7) . . . . ?
C33 N4 B1 N6 -122(6) . . . . ?
C33 N4 B1 N2 105(6) . . . . ?
N12 N11 C54 C53 -178(3) . . . . ?
N12 N11 C54 C55 0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.002 0.241 0.680 12.3 0.9 ?
2 -0.002 0.759 0.320 12.3 0.0 ?
3 0.500 0.500 -0.902 794.1 71.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL exp_1009_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  15.235166  15.610077  16.933913  86.7925  67.5705  80.6752
ZERR    1.00   0.001173   0.000969   0.001495   0.0061   0.0077   0.0058
LATT  1
SFAC C H B N O Cl W Au
UNIT 116.00 114.00 4.00 28.00 8.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.600
