# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2079031'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H39 B N6 O2 Si W, C H Cl3'
_chemical_formula_sum            'C38 H40 B Cl3 N6 O2 Si W'
_chemical_formula_weight         941.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H39 B N6 O2 Si W'
_chemical_oxdiff_usercomment     c/e
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5631(4)
_cell_length_b                   10.4599(3)
_cell_length_c                   26.8791(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.277(3)
_cell_angle_gamma                90
_cell_volume                     4028.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16749
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.6050
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 7 32 0.1410
4 -8 -32 0.1232
-18 -6 -3 0.1091
17 7 8 0.1942
4 9 27 0.1443
0 1 -37 0.0496
-3 -1 38 0.0677
6 -13 -12 0.1871
-11 12 15 0.1713
12 12 -5 0.1486

_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.157
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
-6.1723 7.4654 32.1588 -0.2028 -0.8452 0.4945
3.6893 -8.0538 -31.7114 0.2158 0.8996 -0.3797
-17.9375 -6.1617 -3.4121 0.1447 0.6027 0.7847
16.5252 7.0160 7.8014 -0.1686 -0.7024 -0.6916
4.1370 9.0103 27.1778 -0.2333 -0.9724 -0.0033
0.0396 1.2693 -37.1568 0.7880 0.5417 -0.2925
-2.9184 -1.3101 37.7131 -0.7464 -0.5132 0.4238
6.4061 -13.4332 -12.1626 -0.4503 0.8295 -0.3303
-10.6757 11.7236 15.1550 0.3992 -0.7356 0.5473
11.8426 12.0410 -4.7996 0.3822 -0.7032 -0.5995

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_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  30.00   1.00   12.00    --  -11.30 -99.00 -60.00   44
  2  ω     39.00  97.00   1.00   12.00    --   11.61 178.00 120.00   58
  3  ω    -19.00  33.00   1.00   12.00    --   11.61 -77.00 -30.00   52
  4  ω    -42.00  41.00   1.00   12.00    --   11.61 -77.00 120.00   83
  5  ω    -57.00  -9.00   1.00   12.00    --   11.61 -57.00  90.00   48
  6  ω      1.00  82.00   1.00   12.00    --   11.61  57.00-120.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188803000
_diffrn_orient_matrix_UB_12      0.0424268000
_diffrn_orient_matrix_UB_13      -0.0197780000
_diffrn_orient_matrix_UB_21      -0.0123473000
_diffrn_orient_matrix_UB_22      -0.0527928000
_diffrn_orient_matrix_UB_23      -0.0163967000
_diffrn_orient_matrix_UB_31      -0.0440478000
_diffrn_orient_matrix_UB_32      -0.0033947000
_diffrn_orient_matrix_UB_33      0.0077101000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7793
_reflns_number_total             10171
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+12.7856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-Cl1 \\sim C38-Cl2 \\sim C38-Cl3 \\sim C38A-Cl1A \\sim C38A-Cl2A \\sim
C38A-Cl3A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C38A) = Uanis(C38)
Uanis(Cl3A) = Uanis(Cl1)
Uanis(Cl2A) = Uanis(Cl2)
Uanis(Cl1A) = Uanis(Cl3)
4. Others
 Sof(Cl3A)=Sof(Cl2A)=Sof(C38A)=Sof(H38A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C38)=Sof(H38)=Sof(Cl1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C38(H38), C38A(H38A)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C14(H14), C35(H35), C7(H7), C13(H13), C6(H6), C25(H25), C30(H30),
 C15(H15), C8(H8), C9(H9)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C28(H28A,H28B,
 H28C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C32(H32A,
 H32B,H32C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.40418(2) 0.50533(2) 0.85091(2) 0.02165(5) Uani 1 1 d . . . . .
Si1 Si -0.15229(9) 0.46882(13) 0.54021(5) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.5261(2) 0.4851(3) 0.81290(13) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.5980(2) 0.4038(3) 0.83193(13) 0.0269(8) Uani 1 1 d . . . . .
N5 N 0.4310(2) 0.3018(3) 0.86671(13) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.3952(3) 0.6950(4) 0.84489(16) 0.0294(9) Uani 1 1 d . . . . .
C3 C 0.3014(3) 0.5132(4) 0.89102(16) 0.0290(9) Uani 1 1 d . . . . .
C1 C 0.3096(3) 0.5019(4) 0.79595(15) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.3862(3) 0.8033(3) 0.84111(14) 0.0511(10) Uani 1 1 d . . . . .
O2 O 0.2385(2) 0.5186(4) 0.91082(13) 0.0449(9) Uani 1 1 d . . . . .
N1 N 0.5197(2) 0.5276(3) 0.92071(13) 0.0240(7) Uani 1 1 d . . . . .
C4 C 0.2343(2) 0.5045(4) 0.75375(15) 0.0223(8) Uani 1 1 d . . . . .
C26 C 0.6677(3) 0.5048(4) 0.95910(16) 0.0286(9) Uani 1 1 d . . . . .
N2 N 0.6006(2) 0.4582(3) 0.92244(13) 0.0248(7) Uani 1 1 d . . . . .
N6 N 0.5198(2) 0.2585(3) 0.88533(13) 0.0272(8) Uani 1 1 d . . . . .
C17 C 0.1542(3) 0.5825(4) 0.75347(15) 0.0258(9) Uani 1 1 d . . . . .
C11 C 0.0867(3) 0.5041(4) 0.66883(16) 0.0265(8) Uani 1 1 d . . . . .
C18 C 0.0107(3) 0.4988(4) 0.62666(17) 0.0309(9) Uani 1 1 d . . . . .
C34 C 0.3740(3) 0.2008(4) 0.86689(17) 0.0302(9) Uani 1 1 d . . . . .
C24 C 0.5377(3) 0.6144(4) 0.95778(15) 0.0251(9) Uani 1 1 d . . . . .
C19 C -0.0526(3) 0.4901(5) 0.59248(18) 0.0370(11) Uani 1 1 d . . . . .
C23 C 0.4658(3) 0.7070(4) 0.96941(18) 0.0346(10) Uani 1 1 d . . . . .
H23A H 0.454685 0.771081 0.943446 0.052 Uiso 1 1 calc R U . . .
H23B H 0.487996 0.747101 1.001431 0.052 Uiso 1 1 calc R U . . .
H23C H 0.408819 0.662221 0.970780 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2412(3) 0.4271(4) 0.71066(15) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.1469(3) 0.6663(5) 0.79407(17) 0.0358(11) Uani 1 1 d . . . . .
H16 H 0.194497 0.668017 0.822177 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1672(3) 0.4279(4) 0.66731(16) 0.0255(9) Uani 1 1 d . . . . .
C14 C -0.0021(4) 0.7410(6) 0.7510(2) 0.0539(15) Uani 1 1 d . . . . .
H14 H -0.053773 0.793571 0.750468 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4255(3) 0.0955(4) 0.88607(17) 0.0351(10) Uani 1 1 d . . . . .
H35 H 0.402576 0.014174 0.890723 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3275(3) 0.2798(4) 0.66667(18) 0.0352(11) Uani 1 1 d . . . . .
H7 H 0.380463 0.230600 0.665975 0.042 Uiso 1 1 calc R U . . .
C13 C 0.0018(3) 0.6620(5) 0.7118(2) 0.0423(12) Uani 1 1 d . . . . .
H13 H -0.047912 0.660292 0.684745 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2715(3) 0.2094(5) 0.8470(2) 0.0403(12) Uani 1 1 d . . . . .
H33A H 0.242965 0.264865 0.868258 0.060 Uiso 1 1 calc R U . . .
H33B H 0.244194 0.125783 0.846655 0.060 Uiso 1 1 calc R U . . .
H33C H 0.261519 0.243049 0.813203 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5440(3) 0.5290(4) 0.76869(16) 0.0300(9) Uani 1 1 d . . . . .
C6 C 0.3208(3) 0.3496(4) 0.70877(17) 0.0291(9) Uani 1 1 d . . . . .
H6 H 0.368948 0.346416 0.736612 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5165(3) 0.1334(4) 0.89691(17) 0.0329(10) Uani 1 1 d . . . . .
C20 C -0.1155(3) 0.3889(5) 0.48581(19) 0.0418(12) Uani 1 1 d . . . . .
H20A H -0.070218 0.440934 0.473393 0.063 Uiso 1 1 calc R U . . .
H20B H -0.168763 0.376821 0.459493 0.063 Uiso 1 1 calc R U . . .
H20C H -0.088484 0.307367 0.496226 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6295(3) 0.6026(4) 0.98267(16) 0.0292(9) Uani 1 1 d . . . . .
H25 H 0.659047 0.651191 1.009836 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0804(3) 0.5807(4) 0.71082(16) 0.0289(9) Uani 1 1 d . . . . .
C28 C 0.4821(3) 0.6224(5) 0.73726(17) 0.0356(11) Uani 1 1 d . . . . .
H28A H 0.512444 0.653907 0.710822 0.053 Uiso 1 1 calc R U . . .
H28B H 0.469078 0.692386 0.758039 0.053 Uiso 1 1 calc R U . . .
H28C H 0.424697 0.581156 0.722633 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6593(3) 0.3982(5) 0.79984(18) 0.0350(10) Uani 1 1 d . . . . .
B1 B 0.6040(3) 0.3480(5) 0.88502(19) 0.0285(10) Uani 1 1 d . . . . .
C22 C -0.2371(3) 0.3687(6) 0.5660(2) 0.0494(14) Uani 1 1 d . . . . .
H22A H -0.212904 0.283484 0.571530 0.074 Uiso 1 1 calc R U . . .
H22B H -0.294940 0.366427 0.542455 0.074 Uiso 1 1 calc R U . . .
H22C H -0.247448 0.404110 0.597499 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6268(3) 0.4763(5) 0.75965(18) 0.0367(11) Uani 1 1 d . . . . .
H30 H 0.654856 0.491148 0.731695 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7643(3) 0.4515(5) 0.96943(19) 0.0409(12) Uani 1 1 d . . . . .
H27A H 0.762908 0.366629 0.982829 0.061 Uiso 1 1 calc R U . . .
H27B H 0.803295 0.504813 0.993542 0.061 Uiso 1 1 calc R U . . .
H27C H 0.788808 0.448912 0.938581 0.061 Uiso 1 1 calc R U . . .
C15 C 0.0717(4) 0.7444(5) 0.7928(2) 0.0468(13) Uani 1 1 d . . . . .
H15 H 0.068963 0.800026 0.819485 0.056 Uiso 1 1 calc R U . . .
C37 C 0.6019(4) 0.0565(5) 0.9171(2) 0.0471(13) Uani 1 1 d . . . . .
H37A H 0.631405 0.090767 0.949131 0.071 Uiso 1 1 calc R U . . .
H37B H 0.644607 0.060217 0.893744 0.071 Uiso 1 1 calc R U . . .
H37C H 0.584490 -0.030799 0.921399 0.071 Uiso 1 1 calc R U . . .
C32 C 0.7435(4) 0.3133(5) 0.8092(2) 0.0521(14) Uani 1 1 d . . . . .
H32A H 0.779975 0.332322 0.841803 0.078 Uiso 1 1 calc R U . . .
H32B H 0.780533 0.327666 0.783562 0.078 Uiso 1 1 calc R U . . .
H32C H 0.724059 0.225532 0.808361 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2554(3) 0.2817(4) 0.62439(18) 0.0367(11) Uani 1 1 d . . . . .
H8 H 0.260549 0.233302 0.595983 0.044 Uiso 1 1 calc R U . . .
C9 C 0.1774(3) 0.3544(4) 0.62488(17) 0.0335(10) Uani 1 1 d . . . . .
H9 H 0.130221 0.355257 0.596557 0.040 Uiso 1 1 calc R U . . .
C21 C -0.2003(5) 0.6284(6) 0.5212(2) 0.0613(17) Uani 1 1 d . . . . .
H21A H -0.224887 0.666113 0.548589 0.092 Uiso 1 1 calc R U . . .
H21B H -0.249293 0.620141 0.492265 0.092 Uiso 1 1 calc R U . . .
H21C H -0.151753 0.681824 0.512715 0.092 Uiso 1 1 calc R U . . .
H1 H 0.669(3) 0.288(4) 0.8962(17) 0.032(12) Uiso 1 1 d . . . . .
Cl2 Cl 0.00660(18) 0.3504(2) 0.90584(10) 0.0937(7) Uani 0.913(2) 1 d D . P A 1
Cl3 Cl 0.00942(17) 0.6114(2) 0.93752(11) 0.1149(10) Uani 0.913(2) 1 d D . P A 1
C38 C 0.0050(5) 0.5102(6) 0.8857(3) 0.066(2) Uani 0.913(2) 1 d D . P A 1
H38 H 0.060953 0.525192 0.871043 0.079 Uiso 0.913(2) 1 calc R U P A 1
Cl1 Cl -0.09017(16) 0.5446(2) 0.84078(10) 0.0945(8) Uani 0.913(2) 1 d D . P A 1
Cl3A Cl -0.0616(17) 0.599(2) 0.8877(10) 0.0945(8) Uani 0.087(2) 1 d D . P A 2
Cl2A Cl 0.0210(18) 0.393(2) 0.8440(10) 0.0937(7) Uani 0.087(2) 1 d D . P A 2
C38A C 0.033(3) 0.496(4) 0.8949(11) 0.066(2) Uani 0.087(2) 1 d D . P A 2
H38A H 0.091756 0.543560 0.898977 0.079 Uiso 0.087(2) 1 calc R U P A 2
Cl1A Cl 0.0139(18) 0.435(3) 0.9521(12) 0.1149(10) Uani 0.087(2) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N3 2.211(3) . ?
W1 N5 2.192(3) . ?
W1 C2 1.993(4) . ?
W1 C3 1.996(4) . ?
W1 C1 1.831(4) . ?
W1 N1 2.297(3) . ?
Si1 C19 1.845(5) . ?
Si1 C20 1.845(5) . ?
Si1 C22 1.846(5) . ?
Si1 C21 1.846(6) . ?
N3 N4 1.375(5) . ?
N3 C29 1.342(6) . ?
N4 C31 1.348(6) . ?
N4 B1 1.530(6) . ?
N5 N6 1.379(5) . ?
N5 C34 1.344(5) . ?
C2 O1 1.142(5) . ?
C3 O2 1.141(5) . ?
C1 C4 1.431(5) . ?
N1 N2 1.378(5) . ?
N1 C24 1.339(5) . ?
C4 C17 1.422(5) . ?
C4 C5 1.431(6) . ?
C26 N2 1.349(5) . ?
C26 C25 1.372(6) . ?
C26 C27 1.492(6) . ?
N2 B1 1.536(6) . ?
N6 C36 1.347(6) . ?
N6 B1 1.543(6) . ?
C17 C16 1.418(6) . ?
C17 C12 1.425(6) . ?
C11 C18 1.437(6) . ?
C11 C10 1.424(6) . ?
C11 C12 1.401(6) . ?
C18 C19 1.184(6) . ?
C34 C35 1.380(6) . ?
C34 C33 1.496(6) . ?
C24 C23 1.500(6) . ?
C24 C25 1.389(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C5 C10 1.439(5) . ?
C5 C6 1.423(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.362(6) . ?
C10 C9 1.405(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.348(7) . ?
C14 C15 1.409(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.364(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(6) . ?
C7 C8 1.403(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.430(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C29 C28 1.486(6) . ?
C29 C30 1.386(6) . ?
C6 H6 0.9300 . ?
C36 C37 1.500(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C25 H25 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C30 1.370(7) . ?
C31 C32 1.499(7) . ?
B1 H1 1.13(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C30 H30 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.369(6) . ?
C9 H9 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Cl2 C38 1.756(7) . ?
Cl3 C38 1.741(7) . ?
C38 H38 0.9800 . ?
C38 Cl1 1.706(7) . ?
Cl3A C38A 1.728(16) . ?
Cl2A C38A 1.727(16) . ?
C38A H38A 0.9800 . ?
C38A Cl1A 1.733(16) . ?

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
N3 W1 N1 81.70(12) . . ?
N5 W1 N3 82.34(13) . . ?
N5 W1 N1 82.02(12) . . ?
C2 W1 N3 95.96(16) . . ?
C2 W1 N5 171.60(15) . . ?
C2 W1 C3 87.61(18) . . ?
C2 W1 N1 89.60(15) . . ?
C3 W1 N3 174.16(14) . . ?
C3 W1 N5 93.46(15) . . ?
C3 W1 N1 93.73(15) . . ?
C1 W1 N3 100.12(15) . . ?
C1 W1 N5 102.68(15) . . ?
C1 W1 C2 85.71(17) . . ?
C1 W1 C3 84.73(17) . . ?
C1 W1 N1 175.12(15) . . ?
C19 Si1 C22 105.7(2) . . ?
C19 Si1 C21 108.0(3) . . ?
C20 Si1 C19 111.0(2) . . ?
C20 Si1 C22 110.4(2) . . ?
C20 Si1 C21 109.8(3) . . ?
C22 Si1 C21 111.8(3) . . ?
N4 N3 W1 120.6(3) . . ?
C29 N3 W1 132.5(3) . . ?
C29 N3 N4 106.6(3) . . ?
N3 N4 B1 119.7(3) . . ?
C31 N4 N3 109.6(4) . . ?
C31 N4 B1 130.3(4) . . ?
N6 N5 W1 120.9(2) . . ?
C34 N5 W1 132.5(3) . . ?
C34 N5 N6 106.3(3) . . ?
O1 C2 W1 177.2(4) . . ?
O2 C3 W1 175.2(4) . . ?
C4 C1 W1 177.5(3) . . ?
N2 N1 W1 118.1(2) . . ?
C24 N1 W1 134.0(3) . . ?
C24 N1 N2 106.2(3) . . ?
C1 C4 C5 118.4(3) . . ?
C17 C4 C1 121.8(4) . . ?
C17 C4 C5 119.8(3) . . ?
N2 C26 C25 107.8(4) . . ?
N2 C26 C27 122.4(4) . . ?
C25 C26 C27 129.7(4) . . ?
N1 N2 B1 120.0(3) . . ?
C26 N2 N1 109.7(3) . . ?
C26 N2 B1 130.3(4) . . ?
N5 N6 B1 119.5(3) . . ?
C36 N6 N5 109.4(4) . . ?
C36 N6 B1 130.7(4) . . ?
C4 C17 C12 119.8(4) . . ?
C16 C17 C4 121.7(4) . . ?
C16 C17 C12 118.5(4) . . ?
C10 C11 C18 118.6(4) . . ?
C12 C11 C18 120.3(4) . . ?
C12 C11 C10 121.1(4) . . ?
C19 C18 C11 177.6(5) . . ?
N5 C34 C35 109.5(4) . . ?
N5 C34 C33 121.9(4) . . ?
C35 C34 C33 128.5(4) . . ?
N1 C24 C23 122.8(4) . . ?
N1 C24 C25 110.0(4) . . ?
C25 C24 C23 127.2(4) . . ?
C18 C19 Si1 177.3(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C5 C10 120.1(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 C10 118.1(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C11 C10 C5 118.8(4) . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 C5 118.8(4) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C34 C35 H35 126.6 . . ?
C36 C35 C34 106.8(4) . . ?
C36 C35 H35 126.6 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.6(5) . . ?
C12 C13 H13 119.2 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C29 C28 122.2(4) . . ?
N3 C29 C30 109.4(4) . . ?
C30 C29 C28 128.3(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
N6 C36 C35 107.9(4) . . ?
N6 C36 C37 122.8(4) . . ?
C35 C36 C37 129.2(4) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C25 C24 106.2(4) . . ?
C26 C25 H25 126.9 . . ?
C24 C25 H25 126.9 . . ?
C17 C12 C13 118.0(4) . . ?
C11 C12 C17 120.4(4) . . ?
C11 C12 C13 121.5(4) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C31 C30 107.7(4) . . ?
N4 C31 C32 122.2(5) . . ?
C30 C31 C32 130.1(5) . . ?
N4 B1 N2 108.8(4) . . ?
N4 B1 N6 108.9(3) . . ?
N4 B1 H1 111(2) . . ?
N2 B1 N6 109.5(4) . . ?
N2 B1 H1 111(2) . . ?
N6 B1 H1 107(2) . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C30 H30 126.6 . . ?
C31 C30 C29 106.7(4) . . ?
C31 C30 H30 126.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.3 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl2 C38 H38 108.0 . . ?
Cl3 C38 Cl2 109.7(4) . . ?
Cl3 C38 H38 108.0 . . ?
Cl1 C38 Cl2 112.5(4) . . ?
Cl1 C38 Cl3 110.4(4) . . ?
Cl1 C38 H38 108.0 . . ?
Cl3A C38A H38A 111.3 . . ?
Cl3A C38A Cl1A 95(2) . . ?
Cl2A C38A Cl3A 110(2) . . ?
Cl2A C38A H38A 111.3 . . ?
Cl2A C38A Cl1A 117(3) . . ?
Cl1A C38A H38A 111.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N3 N4 C31 174.0(3) . . . . ?
W1 N3 N4 B1 -12.5(5) . . . . ?
W1 N3 C29 C28 8.6(6) . . . . ?
W1 N3 C29 C30 -172.9(3) . . . . ?
W1 N5 N6 C36 173.4(3) . . . . ?
W1 N5 N6 B1 -12.4(5) . . . . ?
W1 N5 C34 C35 -171.9(3) . . . . ?
W1 N5 C34 C33 9.9(7) . . . . ?
W1 N1 N2 C26 165.4(3) . . . . ?
W1 N1 N2 B1 -13.6(5) . . . . ?
W1 N1 C24 C23 17.5(6) . . . . ?
W1 N1 C24 C25 -163.4(3) . . . . ?
N3 N4 C31 C30 -0.1(5) . . . . ?
N3 N4 C31 C32 -177.6(4) . . . . ?
N3 N4 B1 N2 -53.4(5) . . . . ?
N3 N4 B1 N6 65.9(5) . . . . ?
N3 C29 C30 C31 0.1(5) . . . . ?
N4 N3 C29 C28 -178.7(4) . . . . ?
N4 N3 C29 C30 -0.1(5) . . . . ?
N4 C31 C30 C29 0.0(5) . . . . ?
N5 N6 C36 C35 -0.3(5) . . . . ?
N5 N6 C36 C37 178.7(4) . . . . ?
N5 N6 B1 N4 -51.1(5) . . . . ?
N5 N6 B1 N2 67.7(5) . . . . ?
N5 C34 C35 C36 -1.2(5) . . . . ?
C1 C4 C17 C16 3.0(6) . . . . ?
C1 C4 C17 C12 -179.2(4) . . . . ?
C1 C4 C5 C10 -179.5(4) . . . . ?
C1 C4 C5 C6 -0.5(6) . . . . ?
N1 N2 B1 N4 68.6(5) . . . . ?
N1 N2 B1 N6 -50.3(5) . . . . ?
N1 C24 C25 C26 0.3(5) . . . . ?
C4 C17 C16 C15 177.5(5) . . . . ?
C4 C17 C12 C11 -1.0(6) . . . . ?
C4 C17 C12 C13 -179.2(4) . . . . ?
C4 C5 C10 C11 -1.6(6) . . . . ?
C4 C5 C10 C9 177.8(4) . . . . ?
C4 C5 C6 C7 -177.8(4) . . . . ?
C26 N2 B1 N4 -110.1(5) . . . . ?
C26 N2 B1 N6 131.0(4) . . . . ?
N2 N1 C24 C23 -178.2(4) . . . . ?
N2 N1 C24 C25 0.9(5) . . . . ?
N2 C26 C25 C24 -1.5(5) . . . . ?
N6 N5 C34 C35 1.0(5) . . . . ?
N6 N5 C34 C33 -177.3(4) . . . . ?
C17 C4 C5 C10 -0.3(6) . . . . ?
C17 C4 C5 C6 178.6(4) . . . . ?
C17 C16 C15 C14 1.5(8) . . . . ?
C11 C10 C9 C8 -179.8(4) . . . . ?
C18 C11 C10 C5 -176.4(4) . . . . ?
C18 C11 C10 C9 4.1(6) . . . . ?
C18 C11 C12 C17 177.7(4) . . . . ?
C18 C11 C12 C13 -4.2(7) . . . . ?
C34 N5 N6 C36 -0.4(5) . . . . ?
C34 N5 N6 B1 173.7(4) . . . . ?
C34 C35 C36 N6 0.9(5) . . . . ?
C34 C35 C36 C37 -178.0(5) . . . . ?
C24 N1 N2 C26 -1.8(4) . . . . ?
C24 N1 N2 B1 179.2(4) . . . . ?
C23 C24 C25 C26 179.4(4) . . . . ?
C5 C4 C17 C16 -176.2(4) . . . . ?
C5 C4 C17 C12 1.6(6) . . . . ?
C5 C10 C9 C8 0.8(7) . . . . ?
C16 C17 C12 C11 176.9(4) . . . . ?
C16 C17 C12 C13 -1.3(6) . . . . ?
C10 C11 C12 C17 -1.0(6) . . . . ?
C10 C11 C12 C13 177.1(4) . . . . ?
C10 C5 C6 C7 1.2(6) . . . . ?
C14 C13 C12 C17 1.8(8) . . . . ?
C14 C13 C12 C11 -176.3(5) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C13 C14 C15 C16 -0.9(9) . . . . ?
C33 C34 C35 C36 176.9(5) . . . . ?
C29 N3 N4 C31 0.1(4) . . . . ?
C29 N3 N4 B1 173.6(4) . . . . ?
C6 C5 C10 C11 179.4(4) . . . . ?
C6 C5 C10 C9 -1.1(6) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C36 N6 B1 N4 121.6(5) . . . . ?
C36 N6 B1 N2 -119.5(5) . . . . ?
C25 C26 N2 N1 2.1(5) . . . . ?
C25 C26 N2 B1 -179.1(4) . . . . ?
C12 C17 C16 C15 -0.3(7) . . . . ?
C12 C11 C10 C5 2.3(6) . . . . ?
C12 C11 C10 C9 -177.1(4) . . . . ?
C28 C29 C30 C31 178.5(4) . . . . ?
C31 N4 B1 N2 118.6(5) . . . . ?
C31 N4 B1 N6 -122.1(5) . . . . ?
B1 N4 C31 C30 -172.7(4) . . . . ?
B1 N4 C31 C32 9.8(7) . . . . ?
B1 N6 C36 C35 -173.6(4) . . . . ?
B1 N6 C36 C37 5.4(7) . . . . ?
C27 C26 N2 N1 -178.5(4) . . . . ?
C27 C26 N2 B1 0.3(7) . . . . ?
C27 C26 C25 C24 179.1(5) . . . . ?
C15 C14 C13 C12 -0.8(9) . . . . ?
C32 C31 C30 C29 177.2(5) . . . . ?
C8 C7 C6 C5 -0.8(7) . . . . ?


_ins_header                      
;
TITL BF122A2_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  14.563120  10.459875  26.879063  90.0000 100.2772  90.0000
ZERR    4.00   0.000388   0.000315   0.000863   0.0000   0.0026   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O Si W
UNIT 148.00 156.00 4.00 24.00 8.00 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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 2079037'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H63 Au B N6 O2 P W, C6 H12, 2(C0.75 H0.75 Cl2.25)'
_chemical_formula_sum            'C59.50 H76.50 Au B Cl4.50 N6 O2 P W'
_chemical_formula_weight         1489.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H63 Au B N6 O2 P W'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7071(9)
_cell_length_b                   16.1172(4)
_cell_length_c                   21.1538(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.172(5)
_cell_angle_gamma                90
_cell_volume                     6440.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9292
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.6150
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -23 -1 0.1012
-4 23 1 0.1012
-2 0 28 0.1435
2 0 -28 0.1582
0 11 -24 0.1399
29 3 -13 0.0129
-29 -3 13 0.0129

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.026
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
3.6218 -22.5591 -1.1902 -0.0002 0.0094 1.0000
-3.6218 22.5591 1.1902 0.0002 -0.0094 -1.0000
-2.3253 0.0608 28.0840 0.2325 0.9726 -0.0091
2.3253 -0.0608 -28.0840 -0.2325 -0.9726 0.0091
0.3341 10.6240 -24.1756 -0.2047 -0.8612 -0.4653
28.9706 2.6891 -12.7995 0.9429 -0.3328 0.0091
-28.9706 -2.6891 12.7995 -0.9429 0.3328 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24626
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         3.323
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  80.00   1.00   39.00    --   12.97  57.00 -60.00   84
  2  ω     -4.00  80.00   1.00   39.00    --   12.97  57.00  30.00   84
  3  ω    -12.00  13.00   1.00   39.00    --  -13.67 -77.00 -30.00   25
;
_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      0.0370581000
_diffrn_orient_matrix_UB_12      0.0053599000
_diffrn_orient_matrix_UB_13      0.0113341000
_diffrn_orient_matrix_UB_21      0.0041116000
_diffrn_orient_matrix_UB_22      -0.0016031000
_diffrn_orient_matrix_UB_23      0.0349744000
_diffrn_orient_matrix_UB_31      0.0044215000
_diffrn_orient_matrix_UB_32      -0.0436233000
_diffrn_orient_matrix_UB_33      0.0001356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9539
_reflns_number_total             13019
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.531
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         13019
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+47.5082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60-Cl7 \\sim C60-Cl8 \\sim C60-Cl9 \\sim C60-Cl10 \\sim C60-Cl11 \\sim
C60-Cl12
 with sigma of 0.02
 C56-C57 \\sim C57-C58 \\sim C56-C57A \\sim C57A-C58
 with sigma of 0.02
 C53-C54 \\sim C54-C55 \\sim C53-C54A \\sim C54A-C55
 with sigma of 0.02
 C59-Cl1 \\sim C59-Cl2 \\sim C59-Cl3 \\sim C59-Cl4 \\sim C59-Cl5 \\sim C59-Cl6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C57A \\sim C58 \\sim C53 \\sim C54 \\sim C54A \\sim C57 \\sim C55 \\sim C56:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
N5 \\sim N6 \\sim C33 \\sim C32 \\sim C31: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Cl3 \\sim Cl2 \\sim Cl1 \\sim Cl6 \\sim C59 \\sim Cl4 \\sim Cl5: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Cl7 \\sim Cl8 \\sim Cl9 \\sim Cl10 \\sim Cl11 \\sim Cl12: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 Cl7, C60, Cl8, Cl9, Cl10, Cl11, Cl12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2, Cl3, C59, Cl1, Cl6, Cl4, Cl5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(H59)+Sof(Cl6)+Sof(Cl2)+Sof(Cl5)]+1*[Sof(Cl4)+Sof(Cl3)+Sof(Cl1)+
 Sof(H59A)]=0.75 with esd of 0.001
 1*[Sof(Cl11)+Sof(Cl9)+Sof(Cl7)+Sof(H60)]+1*[Sof(Cl10)+Sof(Cl12)+Sof(Cl8)+
 Sof(H60A)]=0.75 with esd of 0.001
 Sof(H59)=Sof(Cl6)=Sof(Cl2)=Sof(Cl5)=FVAR(1)
 Sof(Cl11)=Sof(Cl9)=Sof(Cl7)=Sof(H60)=FVAR(2)
 Sof(Cl4)=Sof(Cl3)=Sof(Cl1)=Sof(H59A)=FVAR(3)
 Sof(Cl10)=Sof(Cl12)=Sof(Cl8)=Sof(H60A)=FVAR(4)
 Sof(H53C)=Sof(H53D)=Sof(H58C)=Sof(H58D)=Sof(H55C)=Sof(H55D)=Sof(H56C)=
 Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(5)
 Sof(H53A)=Sof(H53B)=Sof(H58A)=Sof(H58B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(H55A)=Sof(H55B)=Sof(H56A)=Sof(H56B)=FVAR(5)
 Fixed Sof: C59(0.75) C60(0.75)
6.a Ternary CH refined with riding coordinates:
 C41(H41), C47(H47), C35(H35), C59(H59A), C59(H59), C60(H60), C60(H60A)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C52(H52A,H52B), C45(H45A,H45B), C44(H44A,H44B), C42(H42A,
 H42B), C48(H48A,H48B), C46(H46A,H46B), C40(H40A,H40B), C38(H38A,H38B),
 C43(H43A,H43B), C51(H51A,H51B), C39(H39A,H39B), C49(H49A,H49B), C37(H37A,H37B),
  C50(H50A,H50B), C53(H53A,H53B), C53(H53C,H53D), C58(H58A,H58B), C58(H58C,
 H58D), C54(H54A,H54B), C57(H57A,H57B), C55(H55A,H55B), C55(H55C,H55D),
 C56(H56A,H56B), C56(H56C,H56D), C57A(H57C,H57D), C54A(H54C,H54D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C32(H32), C16(H16), C7(H7), C27(H27), C14(H14), C13(H13), C15(H15),
 C9(H9), C8(H8), C22(H22)
6.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.98551(2) 0.79949(2) 0.78553(2) 0.02240(9) Uani 1 1 d . . . . .
Au1 Au 0.50648(2) 0.47940(2) 0.71954(2) 0.03246(10) Uani 1 1 d . . . . .
P1 P 0.40871(11) 0.40445(12) 0.70995(10) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.9357(3) 0.8857(4) 0.6976(3) 0.0237(14) Uani 1 1 d . . . . .
N4 N 0.9646(3) 0.9002(4) 0.6506(3) 0.0245(14) Uani 1 1 d . . . . .
O2 O 0.9703(3) 0.9147(4) 0.8988(3) 0.0450(16) Uani 1 1 d . . . . .
N5 N 1.0037(3) 0.7255(4) 0.7064(3) 0.0247(14) Uani 1 1 d . U . . .
C1 C 0.9051(4) 0.7477(4) 0.7813(3) 0.0217(16) Uani 1 1 d . . . . .
N1 N 1.0849(3) 0.8670(4) 0.7907(3) 0.0273(15) Uani 1 1 d . . . . .
N6 N 1.0228(3) 0.7640(4) 0.6570(3) 0.0273(15) Uani 1 1 d . U . . .
C3 C 0.9756(4) 0.8737(5) 0.8564(4) 0.0301(18) Uani 1 1 d . . . . .
O1 O 1.0718(3) 0.6818(4) 0.9112(3) 0.0500(17) Uani 1 1 d . . . . .
C19 C 0.5954(4) 0.5422(5) 0.7344(4) 0.0314(19) Uani 1 1 d . . . . .
N2 N 1.0922(3) 0.8830(4) 0.7299(3) 0.0282(15) Uani 1 1 d . . . . .
C6 C 0.8075(4) 0.6939(5) 0.6486(4) 0.0291(18) Uani 1 1 d . . . . .
H6 H 0.848404 0.721871 0.653098 0.035 Uiso 1 1 calc R . . . .
C2 C 1.0403(4) 0.7240(5) 0.8647(4) 0.0302(18) Uani 1 1 d . . . . .
C5 C 0.7939(4) 0.6816(4) 0.7087(4) 0.0226(16) Uani 1 1 d . . . . .
C4 C 0.8409(4) 0.7083(4) 0.7756(4) 0.0227(16) Uani 1 1 d . . . . .
C28 C 0.9240(5) 0.9557(5) 0.6027(4) 0.0306(19) Uani 1 1 d . . . . .
C33 C 1.0297(4) 0.7051(5) 0.6141(4) 0.0310(18) Uani 1 1 d . U . . .
C26 C 0.8774(4) 0.9327(5) 0.6778(4) 0.0280(17) Uani 1 1 d . . . . .
C32 C 1.0139(4) 0.6303(5) 0.6344(4) 0.0324(19) Uani 1 1 d . U . . .
H32 H 1.013397 0.579111 0.613870 0.039 Uiso 1 1 calc R . . . .
C16 C 0.8686(4) 0.7208(5) 0.9013(4) 0.0280(18) Uani 1 1 d . . . . .
H16 H 0.910552 0.748054 0.908130 0.034 Uiso 1 1 calc R . . . .
C17 C 0.8232(4) 0.6948(4) 0.8333(4) 0.0230(16) Uani 1 1 d . . . . .
C7 C 0.7638(4) 0.6668(5) 0.5861(4) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.775038 0.675235 0.548234 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3244(4) 0.4509(5) 0.6504(4) 0.0286(18) Uani 1 1 d . . . . .
H41 H 0.330887 0.461916 0.607843 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6481(4) 0.5815(5) 0.7463(4) 0.0312(18) Uani 1 1 d . . . . .
C36 C 0.4330(5) 0.4692(5) 0.8400(4) 0.041(2) Uani 1 1 d . . . . .
H36A H 0.398250 0.512477 0.818870 0.050 Uiso 1 1 calc R . . . .
H36B H 0.477972 0.487752 0.840980 0.050 Uiso 1 1 calc R . . . .
C52 C 0.4825(4) 0.2580(5) 0.7169(4) 0.036(2) Uani 1 1 d . . . . .
H52A H 0.520512 0.294688 0.719187 0.043 Uiso 1 1 calc R . . . .
H52B H 0.487181 0.248368 0.763834 0.043 Uiso 1 1 calc R . . . .
C45 C 0.1949(4) 0.4400(5) 0.5704(4) 0.038(2) Uani 1 1 d . . . . .
H45A H 0.152704 0.406235 0.558173 0.045 Uiso 1 1 calc R . . . .
H45B H 0.204648 0.445545 0.529494 0.045 Uiso 1 1 calc R . . . .
C47 C 0.4116(4) 0.3002(5) 0.6756(4) 0.0277(17) Uani 1 1 d . . . . .
H47 H 0.373933 0.266483 0.679258 0.033 Uiso 1 1 calc R . . . .
C44 C 0.1813(5) 0.5253(5) 0.5929(4) 0.040(2) Uani 1 1 d . . . . .
H44A H 0.143646 0.552369 0.554442 0.047 Uiso 1 1 calc R . . . .
H44B H 0.165976 0.519460 0.630318 0.047 Uiso 1 1 calc R . . . .
C31 C 0.9985(4) 0.6451(5) 0.6921(4) 0.0288(17) Uani 1 1 d . U . . .
C11 C 0.7120(4) 0.6259(4) 0.7572(4) 0.0251(17) Uani 1 1 d . . . . .
C42 C 0.3099(5) 0.5359(5) 0.6739(4) 0.038(2) Uani 1 1 d . . . . .
H42A H 0.300135 0.529325 0.714724 0.045 Uiso 1 1 calc R . . . .
H42B H 0.351633 0.570494 0.686327 0.045 Uiso 1 1 calc R . . . .
C30 C 0.9787(4) 0.5822(5) 0.7328(5) 0.035(2) Uani 1 1 d . . . . .
H30A H 1.009944 0.586963 0.780986 0.052 Uiso 1 1 calc GR . . . .
H30B H 0.982656 0.527586 0.716648 0.052 Uiso 1 1 calc GR . . . .
H30C H 0.930864 0.591591 0.727106 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.8685(5) 0.9768(5) 0.6184(4) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.831916 1.013312 0.594093 0.047 Uiso 1 1 calc R . . . .
C35 C 0.4098(4) 0.3892(5) 0.7973(4) 0.0276(17) Uani 1 1 d . . . . .
H35 H 0.447387 0.348689 0.820485 0.033 Uiso 1 1 calc R . . . .
C14 C 0.7893(4) 0.6656(5) 0.9465(4) 0.0327(19) Uani 1 1 d . . . . .
H14 H 0.778459 0.655794 0.984366 0.039 Uiso 1 1 calc R . . . .
C12 C 0.7588(4) 0.6538(4) 0.8234(4) 0.0212(15) Uani 1 1 d . . . . .
C48 C 0.3987(4) 0.3061(5) 0.5995(4) 0.0329(19) Uani 1 1 d . . . . .
H48A H 0.351426 0.327463 0.573307 0.039 Uiso 1 1 calc R . . . .
H48B H 0.432065 0.345268 0.594794 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7293(4) 0.6398(4) 0.6996(4) 0.0245(17) Uani 1 1 d . . . . .
C34 C 1.0520(5) 0.7257(5) 0.5575(4) 0.041(2) Uani 1 1 d . . . . .
H34A H 1.023679 0.770576 0.530427 0.062 Uiso 1 1 calc GR . . . .
H34B H 1.045869 0.677938 0.528474 0.062 Uiso 1 1 calc GR . . . .
H34C H 1.100945 0.741759 0.577165 0.062 Uiso 1 1 calc GR . . . .
C23 C 1.1521(5) 0.9259(5) 0.7437(5) 0.039(2) Uani 1 1 d . . . . .
C46 C 0.2567(4) 0.3968(5) 0.6270(4) 0.0328(19) Uani 1 1 d . . . . .
H46A H 0.265267 0.343901 0.609899 0.039 Uiso 1 1 calc R . . . .
H46B H 0.245156 0.386084 0.666287 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7445(4) 0.6404(5) 0.8834(4) 0.0279(18) Uani 1 1 d . . . . .
H13 H 0.702994 0.613485 0.878326 0.034 Uiso 1 1 calc R . . . .
C15 C 0.8527(4) 0.7069(5) 0.9563(4) 0.0322(19) Uani 1 1 d . . . . .
H15 H 0.883297 0.724428 1.000240 0.039 Uiso 1 1 calc R . . . .
C9 C 0.6836(4) 0.6132(5) 0.6322(4) 0.0312(18) Uani 1 1 d . . . . .
H9 H 0.641317 0.586912 0.625530 0.037 Uiso 1 1 calc R . . . .
C25 C 0.8322(5) 0.9359(6) 0.7179(5) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.814679 0.881361 0.720199 0.075 Uiso 1 1 calc GR . . . .
H25B H 0.793047 0.972779 0.695176 0.075 Uiso 1 1 calc GR . . . .
H25C H 0.859880 0.955690 0.763918 0.075 Uiso 1 1 calc GR . . . .
C40 C 0.3432(5) 0.3526(5) 0.7997(4) 0.035(2) Uani 1 1 d . . . . .
H40A H 0.331873 0.300629 0.774452 0.043 Uiso 1 1 calc R . . . .
H40B H 0.303894 0.390410 0.777601 0.043 Uiso 1 1 calc R . . . .
C24 C 1.1754(5) 0.9524(6) 0.6886(5) 0.059(3) Uani 1 1 d . . . . .
H24A H 1.173177 0.905985 0.659419 0.088 Uiso 1 1 calc GR . . . .
H24B H 1.223086 0.972702 0.709781 0.088 Uiso 1 1 calc GR . . . .
H24C H 1.144745 0.995680 0.661328 0.088 Uiso 1 1 calc GR . . . .
C38 C 0.3747(5) 0.4168(5) 0.9165(4) 0.044(2) Uani 1 1 d . . . . .
H38A H 0.336463 0.456808 0.898293 0.052 Uiso 1 1 calc R . . . .
H38B H 0.382743 0.404946 0.964159 0.052 Uiso 1 1 calc R . . . .
C43 C 0.2472(5) 0.5785(5) 0.6170(5) 0.044(2) Uani 1 1 d . . . . .
H43A H 0.237900 0.630914 0.634279 0.052 Uiso 1 1 calc R . . . .
H43B H 0.258908 0.590284 0.577963 0.052 Uiso 1 1 calc R . . . .
C21 C 1.1422(4) 0.8989(5) 0.8414(4) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.4895(5) 0.1760(5) 0.6849(5) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.455638 0.136826 0.688576 0.052 Uiso 1 1 calc R . . . .
H51B H 0.536557 0.153781 0.710881 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7003(4) 0.6253(5) 0.5771(4) 0.037(2) Uani 1 1 d . . . . .
H8 H 0.670004 0.606339 0.533493 0.044 Uiso 1 1 calc R . . . .
C22 C 1.1852(4) 0.9365(5) 0.8143(5) 0.041(2) Uani 1 1 d . . . . .
H22 H 1.227797 0.963654 0.838884 0.049 Uiso 1 1 calc R . . . .
C39 C 0.3535(5) 0.3376(5) 0.8742(4) 0.043(2) Uani 1 1 d . . . . .
H39A H 0.309808 0.316653 0.874747 0.052 Uiso 1 1 calc R . . . .
H39B H 0.389897 0.295975 0.894965 0.052 Uiso 1 1 calc R . . . .
C20 C 1.1532(5) 0.8940(7) 0.9164(4) 0.053(3) Uani 1 1 d . . . . .
H20A H 1.118797 0.928175 0.923550 0.079 Uiso 1 1 calc GR . . . .
H20B H 1.199914 0.913248 0.945351 0.079 Uiso 1 1 calc GR . . . .
H20C H 1.147912 0.837587 0.927992 0.079 Uiso 1 1 calc GR . . . .
C49 C 0.4063(5) 0.2235(5) 0.5687(4) 0.041(2) Uani 1 1 d . . . . .
H49A H 0.369329 0.186150 0.568161 0.049 Uiso 1 1 calc R . . . .
H49B H 0.400317 0.231850 0.521245 0.049 Uiso 1 1 calc R . . . .
C37 C 0.4404(5) 0.4528(6) 0.9145(4) 0.050(3) Uani 1 1 d . . . . .
H37A H 0.479527 0.414962 0.937258 0.060 Uiso 1 1 calc R . . . .
H37B H 0.451437 0.504572 0.940211 0.060 Uiso 1 1 calc R . . . .
C29 C 0.9421(5) 0.9853(5) 0.5442(5) 0.048(2) Uani 1 1 d . . . . .
H29A H 0.989059 1.007988 0.562910 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.908947 1.027286 0.518259 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.939716 0.939495 0.514375 0.072 Uiso 1 1 calc GR . . . .
B1 B 1.0342(5) 0.8577(5) 0.6596(5) 0.030(2) Uani 1 1 d . . . . .
C50 C 0.4771(5) 0.1844(5) 0.6091(5) 0.045(2) Uani 1 1 d . . . . .
H50A H 0.514088 0.218326 0.605426 0.054 Uiso 1 1 calc R . . . .
H50B H 0.478846 0.130036 0.590156 0.054 Uiso 1 1 calc R . . . .
C53 C 0.4100(8) 0.6330(10) 0.5726(7) 0.103(4) Uani 1 1 d D U . . .
H53A H 0.416769 0.611269 0.617691 0.124 Uiso 0.746(18) 1 calc R . P A 1
H53B H 0.373826 0.675544 0.560285 0.124 Uiso 0.746(18) 1 calc R . P A 1
H53C H 0.420684 0.579672 0.595970 0.124 Uiso 0.254(18) 1 calc R . P A 2
H53D H 0.389496 0.667903 0.596939 0.124 Uiso 0.254(18) 1 calc R . P A 2
C58 C 0.4767(9) 0.6710(12) 0.5779(7) 0.121(5) Uani 1 1 d D U . . .
H58A H 0.481738 0.724019 0.601112 0.146 Uiso 0.746(18) 1 calc R . P A 1
H58B H 0.515389 0.636022 0.607460 0.146 Uiso 0.746(18) 1 calc R . P A 1
H58C H 0.469723 0.726681 0.558826 0.146 Uiso 0.254(18) 1 calc R . P A 2
H58D H 0.512465 0.671606 0.625098 0.146 Uiso 0.254(18) 1 calc R . P A 2
C54 C 0.3852(12) 0.5661(13) 0.5218(8) 0.098(5) Uani 0.746(18) 1 d D U P A 1
H54A H 0.337042 0.551902 0.514156 0.118 Uiso 0.746(18) 1 calc R . P A 1
H54B H 0.414428 0.517454 0.540379 0.118 Uiso 0.746(18) 1 calc R . P A 1
C57 C 0.4851(11) 0.6847(15) 0.5146(9) 0.116(6) Uani 0.746(18) 1 d D U P A 1
H57A H 0.535331 0.688800 0.525737 0.140 Uiso 0.746(18) 1 calc R . P A 1
H57B H 0.464050 0.737946 0.495875 0.140 Uiso 0.746(18) 1 calc R . P A 1
C55 C 0.3870(10) 0.5878(11) 0.4549(8) 0.131(5) Uani 1 1 d D U . . .
H55A H 0.376317 0.538499 0.426121 0.157 Uiso 0.746(18) 1 calc R . P A 1
H55B H 0.349971 0.628089 0.431717 0.157 Uiso 0.746(18) 1 calc R . P A 1
H55C H 0.352175 0.596424 0.407855 0.157 Uiso 0.254(18) 1 calc R . P A 2
H55D H 0.392754 0.528386 0.462171 0.157 Uiso 0.254(18) 1 calc R . P A 2
C56 C 0.4546(9) 0.6220(11) 0.4599(8) 0.122(5) Uani 1 1 d D U . . .
H56A H 0.447560 0.646677 0.415775 0.146 Uiso 0.746(18) 1 calc R . P A 1
H56B H 0.488180 0.576912 0.468654 0.146 Uiso 0.746(18) 1 calc R . P A 1
H56C H 0.474830 0.589837 0.433766 0.146 Uiso 0.254(18) 1 calc R . P A 2
H56D H 0.450720 0.679767 0.446034 0.146 Uiso 0.254(18) 1 calc R . P A 2
Cl4 Cl 1.1822(7) 0.6789(14) 0.7700(12) 0.152(9) Uani 0.416(10) 1 d D U P B 2
Cl11 Cl 1.2353(4) 0.8905(9) 0.5509(4) 0.133(5) Uani 0.511(9) 1 d D U P C 1
Cl3 Cl 1.2973(8) 0.7657(8) 0.7653(7) 0.121(4) Uani 0.416(10) 1 d D U P B 2
Cl9 Cl 1.3574(6) 0.9683(6) 0.5634(6) 0.130(4) Uani 0.511(9) 1 d D U P C 1
Cl1 Cl 1.3205(5) 0.6532(7) 0.8673(6) 0.113(5) Uani 0.416(10) 1 d D U P B 2
C59 C 1.2593(5) 0.7219(9) 0.8152(6) 0.094(4) Uani 0.75 1 d D U P . .
H59A H 1.252621 0.765257 0.844437 0.113 Uiso 0.416(10) 1 calc R . P B 2
H59 H 1.246639 0.780554 0.814703 0.113 Uiso 0.335(10) 1 calc R . P B 1
Cl7 Cl 1.3586(9) 0.8278(7) 0.6369(7) 0.208(8) Uani 0.511(9) 1 d D U P C 1
Cl10 Cl 1.2952(11) 0.9513(13) 0.5246(8) 0.117(7) Uani 0.240(9) 1 d D U P C 2
Cl12 Cl 1.2659(11) 0.8261(10) 0.5797(13) 0.130(8) Uani 0.240(9) 1 d D U P C 2
Cl8 Cl 1.3901(9) 0.8700(17) 0.6017(14) 0.142(9) Uani 0.240(9) 1 d D U P C 2
Cl6 Cl 1.2504(17) 0.6833(16) 0.8843(9) 0.240(14) Uani 0.335(10) 1 d D U P B 1
Cl2 Cl 1.3269(8) 0.7231(17) 0.7986(14) 0.196(11) Uani 0.335(10) 1 d D U P B 1
Cl5 Cl 1.1905(10) 0.6806(19) 0.7504(9) 0.103(6) Uani 0.335(10) 1 d D U P B 1
C60 C 1.3174(6) 0.9131(10) 0.6035(10) 0.123(5) Uani 0.75 1 d D U P . .
H60 H 1.315947 0.947118 0.641326 0.148 Uiso 0.511(9) 1 calc R . P C 1
H60A H 1.319500 0.948092 0.642218 0.148 Uiso 0.240(9) 1 calc R . P C 2
H1 H 1.049(3) 0.877(4) 0.616(3) 0.008(16) Uiso 1 1 d . . . . .
C57A C 0.493(3) 0.611(3) 0.5343(11) 0.129(9) Uani 0.254(18) 1 d D U P A 2
H57C H 0.543402 0.614946 0.545336 0.155 Uiso 0.254(18) 1 calc R . P A 2
H57D H 0.483887 0.556055 0.546470 0.155 Uiso 0.254(18) 1 calc R . P A 2
C54A C 0.3578(16) 0.621(4) 0.5021(12) 0.100(8) Uani 0.254(18) 1 d D U P A 2
H54C H 0.334955 0.673305 0.484121 0.120 Uiso 0.254(18) 1 calc R . P A 2
H54D H 0.321787 0.582751 0.502940 0.120 Uiso 0.254(18) 1 calc R . 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 N3 2.210(6) . ?
W1 N5 2.209(6) . ?
W1 C1 1.832(8) . ?
W1 N1 2.291(6) . ?
W1 C3 1.993(8) . ?
W1 C2 2.004(8) . ?
Au1 P1 2.294(2) . ?
Au1 C19 2.010(7) . ?
P1 C41 1.842(8) . ?
P1 C47 1.842(8) . ?
P1 C35 1.854(7) . ?
N3 N4 1.374(8) . ?
N3 C26 1.340(9) . ?
N4 C28 1.355(10) . ?
N4 B1 1.535(11) . ?
O2 C3 1.155(9) . ?
N5 N6 1.404(8) . ?
N5 C31 1.325(9) . ?
C1 C4 1.433(10) . ?
N1 N2 1.379(8) . ?
N1 C21 1.333(10) . ?
N6 C33 1.361(9) . ?
N6 B1 1.525(11) . ?
O1 C2 1.154(9) . ?
C19 C18 1.196(10) . ?
N2 C23 1.344(10) . ?
N2 B1 1.536(11) . ?
C6 H6 0.9300 . ?
C6 C5 1.424(10) . ?
C6 C7 1.333(11) . ?
C5 C4 1.416(10) . ?
C5 C10 1.440(10) . ?
C4 C17 1.428(10) . ?
C28 C27 1.364(11) . ?
C28 C29 1.509(10) . ?
C33 C32 1.364(11) . ?
C33 C34 1.487(11) . ?
C26 C27 1.389(11) . ?
C26 C25 1.499(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.402(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.421(10) . ?
C16 C15 1.352(10) . ?
C17 C12 1.424(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.418(11) . ?
C41 H41 0.9800 . ?
C41 C42 1.529(11) . ?
C41 C46 1.550(10) . ?
C18 C11 1.438(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.535(10) . ?
C36 C37 1.543(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C47 1.525(11) . ?
C52 C51 1.519(11) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.519(12) . ?
C45 C46 1.517(11) . ?
C47 H47 0.9800 . ?
C47 C48 1.523(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.512(12) . ?
C31 C30 1.493(11) . ?
C11 C12 1.412(10) . ?
C11 C10 1.420(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.526(12) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 H27 0.9300 . ?
C35 H35 0.9800 . ?
C35 C40 1.519(10) . ?
C14 H14 0.9300 . ?
C14 C13 1.340(11) . ?
C14 C15 1.408(11) . ?
C12 C13 1.432(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.518(11) . ?
C10 C9 1.417(11) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C23 C24 1.493(11) . ?
C23 C22 1.376(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.358(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.520(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.516(11) . ?
C38 C37 1.497(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C21 C22 1.381(11) . ?
C21 C20 1.510(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.522(12) . ?
C8 H8 0.9300 . ?
C22 H22 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.500(12) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B1 H1 1.13(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C58 1.472(18) . ?
C53 C54 1.460(15) . ?
C53 C54A 1.455(19) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C58 H58D 0.9700 . ?
C58 C57 1.436(15) . ?
C58 C57A 1.46(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.473(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C56 1.470(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 H55C 0.9700 . ?
C55 H55D 0.9700 . ?
C55 C56 1.467(19) . ?
C55 C54A 1.462(19) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C56 H56D 0.9700 . ?
C56 C57A 1.45(2) . ?
Cl4 C59 1.641(14) . ?
Cl11 C60 1.648(14) . ?
Cl3 C59 1.706(12) . ?
Cl9 C60 1.665(13) . ?
Cl1 C59 1.703(12) . ?
C59 H59A 0.9800 . ?
C59 H59 0.9800 . ?
C59 Cl6 1.667(13) . ?
C59 Cl2 1.578(14) . ?
C59 Cl5 1.659(14) . ?
Cl7 C60 1.620(14) . ?
Cl10 Cl8 2.37(3) . ?
Cl10 C60 1.659(16) . ?
Cl12 C60 1.709(16) . ?
Cl8 C60 1.673(17) . ?
C60 H60 0.9800 . ?
C60 H60A 0.9800 . ?
C57A H57C 0.9700 . ?
C57A H57D 0.9700 . ?
C54A H54C 0.9700 . ?
C54A H54D 0.9700 . ?

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
N3 W1 N1 80.9(2) . . ?
N5 W1 N3 82.3(2) . . ?
N5 W1 N1 82.2(2) . . ?
C1 W1 N3 98.3(3) . . ?
C1 W1 N5 98.7(3) . . ?
C1 W1 N1 178.7(3) . . ?
C1 W1 C3 86.5(3) . . ?
C1 W1 C2 87.5(3) . . ?
C3 W1 N3 95.8(3) . . ?
C3 W1 N5 174.7(3) . . ?
C3 W1 N1 92.6(3) . . ?
C3 W1 C2 86.2(3) . . ?
C2 W1 N3 174.0(3) . . ?
C2 W1 N5 95.2(3) . . ?
C2 W1 N1 93.3(3) . . ?
C19 Au1 P1 176.2(2) . . ?
C41 P1 Au1 113.7(3) . . ?
C41 P1 C47 106.0(4) . . ?
C41 P1 C35 110.9(4) . . ?
C47 P1 Au1 110.2(3) . . ?
C47 P1 C35 106.4(3) . . ?
C35 P1 Au1 109.4(2) . . ?
N4 N3 W1 121.7(4) . . ?
C26 N3 W1 132.0(5) . . ?
C26 N3 N4 106.4(6) . . ?
N3 N4 B1 119.9(6) . . ?
C28 N4 N3 109.4(6) . . ?
C28 N4 B1 130.7(6) . . ?
N6 N5 W1 120.8(4) . . ?
C31 N5 W1 132.7(5) . . ?
C31 N5 N6 106.4(6) . . ?
C4 C1 W1 178.0(6) . . ?
N2 N1 W1 118.9(4) . . ?
C21 N1 W1 135.0(5) . . ?
C21 N1 N2 106.1(6) . . ?
N5 N6 B1 119.8(5) . . ?
C33 N6 N5 109.0(6) . . ?
C33 N6 B1 131.1(7) . . ?
O2 C3 W1 178.0(6) . . ?
C18 C19 Au1 176.5(7) . . ?
N1 N2 B1 120.9(6) . . ?
C23 N2 N1 109.7(6) . . ?
C23 N2 B1 129.3(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C7 C6 C5 122.7(8) . . ?
O1 C2 W1 178.5(7) . . ?
C6 C5 C10 117.2(7) . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 C10 119.7(6) . . ?
C5 C4 C1 116.9(6) . . ?
C5 C4 C17 119.8(6) . . ?
C17 C4 C1 123.3(7) . . ?
N4 C28 C27 108.1(7) . . ?
N4 C28 C29 122.3(7) . . ?
C27 C28 C29 129.6(8) . . ?
N6 C33 C32 107.7(7) . . ?
N6 C33 C34 122.2(7) . . ?
C32 C33 C34 130.1(7) . . ?
N3 C26 C27 109.9(7) . . ?
N3 C26 C25 122.4(7) . . ?
C27 C26 C25 127.7(7) . . ?
C33 C32 H32 126.5 . . ?
C33 C32 C31 106.9(7) . . ?
C31 C32 H32 126.5 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(7) . . ?
C16 C17 C4 121.6(7) . . ?
C16 C17 C12 118.5(6) . . ?
C12 C17 C4 119.8(7) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(8) . . ?
C8 C7 H7 119.9 . . ?
P1 C41 H41 104.7 . . ?
C42 C41 P1 113.5(6) . . ?
C42 C41 H41 104.7 . . ?
C42 C41 C46 109.6(6) . . ?
C46 C41 P1 118.1(5) . . ?
C46 C41 H41 104.7 . . ?
C19 C18 C11 176.5(8) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C35 C36 C37 109.5(7) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H52A C52 H52B 107.9 . . ?
C47 C52 H52A 109.2 . . ?
C47 C52 H52B 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C51 C52 C47 112.2(7) . . ?
H45A C45 H45B 107.9 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C46 C45 C44 111.9(7) . . ?
P1 C47 H47 108.5 . . ?
C52 C47 P1 111.1(5) . . ?
C52 C47 H47 108.5 . . ?
C48 C47 P1 109.9(5) . . ?
C48 C47 C52 110.2(6) . . ?
C48 C47 H47 108.5 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 C45 111.2(7) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
N5 C31 C32 109.9(7) . . ?
N5 C31 C30 123.2(7) . . ?
C32 C31 C30 126.9(7) . . ?
C12 C11 C18 122.0(7) . . ?
C12 C11 C10 119.3(6) . . ?
C10 C11 C18 118.7(7) . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.4(7) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
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 . . ?
C28 C27 C26 106.3(7) . . ?
C28 C27 H27 126.9 . . ?
C26 C27 H27 126.9 . . ?
P1 C35 H35 105.7 . . ?
C36 C35 P1 110.4(5) . . ?
C36 C35 H35 105.7 . . ?
C40 C35 P1 116.4(5) . . ?
C40 C35 C36 112.0(7) . . ?
C40 C35 H35 105.7 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C17 C12 C13 117.4(7) . . ?
C11 C12 C17 121.0(6) . . ?
C11 C12 C13 121.6(7) . . ?
C47 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 113.2(7) . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C11 C10 C5 120.4(7) . . ?
C9 C10 C5 118.5(7) . . ?
C9 C10 C11 121.1(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C23 C24 122.8(8) . . ?
N2 C23 C22 107.7(7) . . ?
C22 C23 C24 129.5(8) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C45 C46 C41 110.8(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C14 C13 C12 121.8(7) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(7) . . ?
C8 C9 H9 119.3 . . ?
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 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 C39 110.7(7) . . ?
H40A C40 H40B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 C39 110.9(8) . . ?
C44 C43 C42 111.7(7) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
N1 C21 C22 110.4(8) . . ?
N1 C21 C20 121.8(8) . . ?
C22 C21 C20 127.8(8) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C52 C51 C50 112.7(7) . . ?
H51A C51 H51B 107.8 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(8) . . ?
C9 C8 H8 119.9 . . ?
C23 C22 C21 106.1(7) . . ?
C23 C22 H22 127.0 . . ?
C21 C22 H22 127.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 C40 111.2(7) . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 C48 111.9(7) . . ?
C50 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C38 C37 C36 112.6(8) . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
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 . . ?
N4 B1 N2 108.9(6) . . ?
N4 B1 H1 109(3) . . ?
N6 B1 N4 108.3(6) . . ?
N6 B1 N2 110.2(7) . . ?
N6 B1 H1 110(3) . . ?
N2 B1 H1 110(3) . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C49 C50 C51 109.9(7) . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
H53A C53 H53B 107.7 . . ?
H53C C53 H53D 107.6 . . ?
C58 C53 H53A 108.9 . . ?
C58 C53 H53B 108.9 . . ?
C58 C53 H53C 108.6 . . ?
C58 C53 H53D 108.6 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54 C53 C58 113.5(14) . . ?
C54A C53 H53C 108.6 . . ?
C54A C53 H53D 108.6 . . ?
C54A C53 C58 114(2) . . ?
C53 C58 H58A 107.9 . . ?
C53 C58 H58B 107.9 . . ?
C53 C58 H58C 112.2 . . ?
C53 C58 H58D 112.2 . . ?
H58A C58 H58B 107.2 . . ?
H58C C58 H58D 109.8 . . ?
C57 C58 C53 117.5(13) . . ?
C57 C58 H58A 107.9 . . ?
C57 C58 H58B 107.9 . . ?
C57A C58 C53 98(3) . . ?
C57A C58 H58C 112.2 . . ?
C57A C58 H58D 112.2 . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C53 C54 C55 113.1(13) . . ?
H54A C54 H54B 107.8 . . ?
C55 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C58 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C58 C57 C56 116.7(14) . . ?
H57A C57 H57B 107.3 . . ?
C56 C57 H57A 108.1 . . ?
C56 C57 H57B 108.1 . . ?
C54 C55 H55A 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
H55C C55 H55D 107.2 . . ?
C56 C55 C54 114.7(15) . . ?
C56 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C56 C55 H55C 107.9 . . ?
C56 C55 H55D 107.9 . . ?
C54A C55 H55C 107.9 . . ?
C54A C55 H55D 107.9 . . ?
C54A C55 C56 118(2) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 C57 113.9(13) . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
C55 C56 H56C 112.4 . . ?
C55 C56 H56D 112.4 . . ?
H56A C56 H56B 107.7 . . ?
H56C C56 H56D 109.9 . . ?
C57A C56 C55 97(3) . . ?
C57A C56 H56C 112.4 . . ?
C57A C56 H56D 112.4 . . ?
Cl4 C59 Cl3 113.6(13) . . ?
Cl4 C59 Cl1 113.0(12) . . ?
Cl4 C59 H59A 108.3 . . ?
Cl3 C59 H59A 108.3 . . ?
Cl1 C59 Cl3 105.1(9) . . ?
Cl1 C59 H59A 108.3 . . ?
Cl6 C59 H59 104.1 . . ?
Cl2 C59 H59 104.1 . . ?
Cl2 C59 Cl6 128.9(16) . . ?
Cl2 C59 Cl5 111.1(14) . . ?
Cl5 C59 H59 104.1 . . ?
Cl5 C59 Cl6 102.1(13) . . ?
C60 Cl10 Cl8 44.9(8) . . ?
C60 Cl8 Cl10 44.4(8) . . ?
Cl11 C60 Cl9 111.4(11) . . ?
Cl11 C60 H60 107.8 . . ?
Cl9 C60 H60 107.8 . . ?
Cl7 C60 Cl11 108.6(11) . . ?
Cl7 C60 Cl9 113.1(13) . . ?
Cl7 C60 H60 107.8 . . ?
Cl10 C60 Cl12 97.2(15) . . ?
Cl10 C60 Cl8 90.7(16) . . ?
Cl10 C60 H60A 121.8 . . ?
Cl12 C60 H60A 121.8 . . ?
Cl8 C60 Cl12 96.4(15) . . ?
Cl8 C60 H60A 121.8 . . ?
C58 C57A H57C 108.3 . . ?
C58 C57A H57D 108.3 . . ?
C56 C57A C58 116(2) . . ?
C56 C57A H57C 108.3 . . ?
C56 C57A H57D 108.3 . . ?
H57C C57A H57D 107.4 . . ?
C53 C54A C55 114.1(19) . . ?
C53 C54A H54C 108.7 . . ?
C53 C54A H54D 108.7 . . ?
C55 C54A H54C 108.7 . . ?
C55 C54A H54D 108.7 . . ?
H54C C54A H54D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N3 N4 C28 -179.5(5) . . . . ?
W1 N3 N4 B1 -1.5(8) . . . . ?
W1 N3 C26 C27 179.8(5) . . . . ?
W1 N3 C26 C25 1.5(12) . . . . ?
W1 N5 N6 C33 -179.1(5) . . . . ?
W1 N5 N6 B1 2.5(8) . . . . ?
W1 N5 C31 C32 178.1(5) . . . . ?
W1 N5 C31 C30 -1.7(12) . . . . ?
W1 N1 N2 C23 177.4(5) . . . . ?
W1 N1 N2 B1 1.2(8) . . . . ?
W1 N1 C21 C22 -177.4(6) . . . . ?
W1 N1 C21 C20 0.9(13) . . . . ?
Au1 P1 C41 C42 -63.3(6) . . . . ?
Au1 P1 C41 C46 166.4(5) . . . . ?
Au1 P1 C47 C52 51.4(6) . . . . ?
Au1 P1 C47 C48 -70.8(6) . . . . ?
Au1 P1 C35 C36 41.5(6) . . . . ?
Au1 P1 C35 C40 170.7(5) . . . . ?
P1 C41 C42 C43 169.4(6) . . . . ?
P1 C41 C46 C45 -171.6(6) . . . . ?
P1 C47 C48 C49 175.2(6) . . . . ?
P1 C35 C40 C39 175.8(6) . . . . ?
N3 N4 C28 C27 -0.4(9) . . . . ?
N3 N4 C28 C29 179.4(7) . . . . ?
N3 N4 B1 N6 60.4(8) . . . . ?
N3 N4 B1 N2 -59.5(8) . . . . ?
N3 C26 C27 C28 -0.6(10) . . . . ?
N4 N3 C26 C27 0.4(9) . . . . ?
N4 N3 C26 C25 -178.0(7) . . . . ?
N4 C28 C27 C26 0.6(9) . . . . ?
N5 N6 C33 C32 1.2(8) . . . . ?
N5 N6 C33 C34 -177.8(7) . . . . ?
N5 N6 B1 N4 -60.7(9) . . . . ?
N5 N6 B1 N2 58.3(8) . . . . ?
C1 C4 C17 C16 0.6(11) . . . . ?
C1 C4 C17 C12 -178.9(6) . . . . ?
N1 N2 C23 C24 179.7(8) . . . . ?
N1 N2 C23 C22 1.2(9) . . . . ?
N1 N2 B1 N4 58.7(8) . . . . ?
N1 N2 B1 N6 -60.0(9) . . . . ?
N1 C21 C22 C23 -0.6(10) . . . . ?
N6 N5 C31 C32 0.0(8) . . . . ?
N6 N5 C31 C30 -179.7(7) . . . . ?
N6 C33 C32 C31 -1.2(9) . . . . ?
N2 N1 C21 C22 1.3(9) . . . . ?
N2 N1 C21 C20 179.6(8) . . . . ?
N2 C23 C22 C21 -0.4(10) . . . . ?
C6 C5 C4 C1 -1.3(10) . . . . ?
C6 C5 C4 C17 179.1(7) . . . . ?
C6 C5 C10 C11 -179.5(7) . . . . ?
C6 C5 C10 C9 0.3(10) . . . . ?
C6 C7 C8 C9 0.2(13) . . . . ?
C5 C6 C7 C8 1.2(12) . . . . ?
C5 C4 C17 C16 -179.8(7) . . . . ?
C5 C4 C17 C12 0.7(10) . . . . ?
C5 C10 C9 C8 1.0(11) . . . . ?
C4 C5 C10 C11 0.7(10) . . . . ?
C4 C5 C10 C9 -179.5(7) . . . . ?
C4 C17 C12 C11 0.1(10) . . . . ?
C4 C17 C12 C13 178.7(6) . . . . ?
C28 N4 B1 N6 -122.1(8) . . . . ?
C28 N4 B1 N2 118.1(8) . . . . ?
C33 N6 B1 N4 121.3(8) . . . . ?
C33 N6 B1 N2 -119.7(8) . . . . ?
C33 C32 C31 N5 0.7(9) . . . . ?
C33 C32 C31 C30 -179.6(8) . . . . ?
C26 N3 N4 C28 0.0(8) . . . . ?
C26 N3 N4 B1 178.0(6) . . . . ?
C16 C17 C12 C11 -179.4(7) . . . . ?
C16 C17 C12 C13 -0.7(10) . . . . ?
C17 C16 C15 C14 0.0(12) . . . . ?
C17 C12 C13 C14 0.4(11) . . . . ?
C7 C6 C5 C4 178.4(7) . . . . ?
C7 C6 C5 C10 -1.4(11) . . . . ?
C41 P1 C47 C52 174.8(5) . . . . ?
C41 P1 C47 C48 52.6(6) . . . . ?
C41 P1 C35 C36 -84.7(6) . . . . ?
C41 P1 C35 C40 44.5(7) . . . . ?
C41 C42 C43 C44 56.1(9) . . . . ?
C18 C11 C12 C17 177.5(7) . . . . ?
C18 C11 C12 C13 -1.1(11) . . . . ?
C18 C11 C10 C5 -177.9(7) . . . . ?
C18 C11 C10 C9 2.2(11) . . . . ?
C36 C35 C40 C39 -55.9(9) . . . . ?
C52 C47 C48 C49 52.5(9) . . . . ?
C52 C51 C50 C49 -55.3(10) . . . . ?
C45 C44 C43 C42 -54.7(9) . . . . ?
C47 P1 C41 C42 175.6(5) . . . . ?
C47 P1 C41 C46 45.2(7) . . . . ?
C47 P1 C35 C36 160.5(6) . . . . ?
C47 P1 C35 C40 -70.3(7) . . . . ?
C47 C52 C51 C50 54.4(10) . . . . ?
C47 C48 C49 C50 -55.5(10) . . . . ?
C44 C45 C46 C41 -56.2(9) . . . . ?
C31 N5 N6 C33 -0.7(8) . . . . ?
C31 N5 N6 B1 -179.2(7) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
C11 C10 C9 C8 -179.1(7) . . . . ?
C42 C41 C46 C45 56.3(9) . . . . ?
C35 P1 C41 C42 60.4(6) . . . . ?
C35 P1 C41 C46 -69.9(7) . . . . ?
C35 P1 C47 C52 -67.1(6) . . . . ?
C35 P1 C47 C48 170.7(5) . . . . ?
C35 C36 C37 C38 -54.3(11) . . . . ?
C35 C40 C39 C38 56.6(10) . . . . ?
C12 C11 C10 C5 0.1(10) . . . . ?
C12 C11 C10 C9 -179.7(7) . . . . ?
C48 C49 C50 C51 55.2(10) . . . . ?
C10 C5 C4 C1 178.5(6) . . . . ?
C10 C5 C4 C17 -1.1(10) . . . . ?
C10 C11 C12 C17 -0.5(10) . . . . ?
C10 C11 C12 C13 -179.1(7) . . . . ?
C10 C9 C8 C7 -1.3(12) . . . . ?
C34 C33 C32 C31 177.7(8) . . . . ?
C23 N2 B1 N4 -116.7(8) . . . . ?
C23 N2 B1 N6 124.7(8) . . . . ?
C46 C41 C42 C43 -56.2(9) . . . . ?
C46 C45 C44 C43 55.2(9) . . . . ?
C13 C14 C15 C16 -0.4(12) . . . . ?
C15 C16 C17 C4 -178.9(7) . . . . ?
C15 C16 C17 C12 0.6(11) . . . . ?
C15 C14 C13 C12 0.2(12) . . . . ?
C25 C26 C27 C28 177.6(8) . . . . ?
C24 C23 C22 C21 -178.7(9) . . . . ?
C21 N1 N2 C23 -1.6(8) . . . . ?
C21 N1 N2 B1 -177.8(7) . . . . ?
C51 C52 C47 P1 -173.7(6) . . . . ?
C51 C52 C47 C48 -51.7(9) . . . . ?
C39 C38 C37 C36 56.2(10) . . . . ?
C20 C21 C22 C23 -178.8(9) . . . . ?
C37 C36 C35 P1 -174.7(6) . . . . ?
C37 C36 C35 C40 53.9(10) . . . . ?
C37 C38 C39 C40 -56.8(10) . . . . ?
C29 C28 C27 C26 -179.1(8) . . . . ?
B1 N4 C28 C27 -178.1(7) . . . . ?
B1 N4 C28 C29 1.6(12) . . . . ?
B1 N6 C33 C32 179.4(8) . . . . ?
B1 N6 C33 C34 0.4(13) . . . . ?
B1 N2 C23 C24 -4.5(14) . . . . ?
B1 N2 C23 C22 177.0(8) . . . . ?
C53 C58 C57 C56 -36(3) . . . . ?
C53 C58 C57A C56 79(5) . . . . ?
C53 C54 C55 C56 50(3) . . . . ?
C58 C53 C54 C55 -47(3) . . . . ?
C58 C53 C54A C55 43(5) . . . . ?
C58 C57 C56 C55 37(3) . . . . ?
C54 C53 C58 C57 41(3) . . . . ?
C54 C55 C56 C57 -45(3) . . . . ?
C55 C56 C57A C58 -76(5) . . . . ?
C56 C55 C54A C53 -42(5) . . . . ?
Cl10 Cl8 C60 Cl12 97.3(16) . . . . ?
Cl8 Cl10 C60 Cl12 -96.5(16) . . . . ?
C54A C53 C58 C57A -55(3) . . . . ?
C54A C55 C56 C57A 51(3) . . . . ?


_ins_header                      
;
TITL BF123Ca_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  20.707086  16.117165  21.153809  90.0000 114.1720  90.0000
ZERR    6.00   0.000872   0.000429   0.000928   0.0000   0.0053   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O P W Au
UNIT 312.00 378.00 6.00 36.00 12.00 6.00 6.00 6.00
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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.740
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2079036'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 B N6 O2 W'
_chemical_formula_sum            'C34 H31 B N6 O2 W'
_chemical_formula_weight         750.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H31 B N6 O2 W'
_chemical_oxdiff_usercomment     d/m
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9069(11)
_cell_length_b                   9.5403(5)
_cell_length_c                   18.2277(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.209(6)
_cell_angle_gamma                90
_cell_volume                     3065.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5570
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7440
_cell_measurement_theta_min      3.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -13 8 0.0705
-17 10 9 0.0710
-8 13 -1 0.0838
18 4 -22 0.2061
22 -5 -18 0.1917
20 2 9 0.0527
-24 -2 -1 0.0297
26 1 -3 0.0994
7 -1 -26 0.1928
11 10 8 0.0644

_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.115
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
2.2038 -12.5375 7.6246 -0.2305 -0.9630 0.1395
-16.8268 10.2694 9.0722 0.1866 0.7867 0.5885
-8.2799 12.5413 -1.4319 0.2297 0.9625 0.1447
18.3436 4.2584 -22.0578 0.0811 0.3298 -0.9406
21.8041 -4.7714 -18.4766 -0.0846 -0.3635 -0.9277
19.7937 1.7205 8.8460 0.8849 -0.4204 -0.2007
-24.2416 -1.5249 -1.1287 -0.7886 0.3738 0.4883
25.6790 1.3634 -3.0037 0.7076 -0.3350 -0.6221
7.4752 -1.0830 -25.5400 -0.5441 0.2610 -0.7974
10.8459 10.2227 8.3545 0.9583 0.2850 -0.0195

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12748
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.374
_diffrn_reflns_theta_min         3.412
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  79.00   1.00   19.00    --   15.65  38.00 -60.00   76
  2  ω    -47.00  30.00   1.00   19.00    --   15.65 -57.00 120.00   77
  3  ω    -34.00   9.00   1.00   19.00    --  -16.36 -77.00 -90.00   43
;
_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      0.0286827000
_diffrn_orient_matrix_UB_12      0.0404446000
_diffrn_orient_matrix_UB_13      0.0279836000
_diffrn_orient_matrix_UB_21      -0.0184982000
_diffrn_orient_matrix_UB_22      0.0624429000
_diffrn_orient_matrix_UB_23      -0.0182797000
_diffrn_orient_matrix_UB_31      -0.0213232000
_diffrn_orient_matrix_UB_32      0.0003094000
_diffrn_orient_matrix_UB_33      0.0249678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             6997
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+2.0108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C17A)=Sof(C12A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C13A)=
 Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(C17)=Sof(C12)=Sof(C15)=Sof(H15)=Sof(C13)=Sof(H13)=Sof(C16)=Sof(H16)=
 Sof(C14)=Sof(H14)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C27(H27), C8(H8), C22(H22), C32(H32), C15(H15),
 C13(H13), C16(H16), C16A(H16A), C14(H14), C15A(H15A), C13A(H13A), C14A(H14A)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
3.d :
 C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.79599(2) 0.53810(2) 0.60546(2) 0.03229(6) Uani 1 1 d . . . . .
O1 O 0.92248(17) 0.5234(3) 0.53174(16) 0.0479(8) Uani 1 1 d . . . . .
N1 N 0.88053(17) 0.6393(3) 0.71641(16) 0.0336(7) Uani 1 1 d . . . . .
C2 C 0.8768(2) 0.5295(4) 0.5595(2) 0.0346(9) Uani 1 1 d . . . . .
N5 N 0.8326(2) 0.3467(4) 0.67622(16) 0.0412(8) Uani 1 1 d . . . . .
N3 N 0.7187(2) 0.5493(4) 0.67178(18) 0.0479(10) Uani 1 1 d . . . . .
N4 N 0.7453(2) 0.5233(4) 0.75147(19) 0.0488(10) Uani 1 1 d . . . . .
C1 C 0.7323(2) 0.4681(5) 0.5117(2) 0.0375(10) Uani 1 1 d . . . . .
N2 N 0.88063(18) 0.5991(4) 0.78901(16) 0.0380(8) Uani 1 1 d . . . . .
N6 N 0.8432(2) 0.3465(4) 0.75528(17) 0.0426(9) Uani 1 1 d . . . . .
C3 C 0.7661(2) 0.7283(5) 0.5598(2) 0.0447(11) Uani 1 1 d . . . . .
O2 O 0.7473(2) 0.8375(4) 0.53449(18) 0.0736(11) Uani 1 1 d . . . . .
C4 C 0.6832(2) 0.4150(5) 0.4362(2) 0.0386(10) Uani 1 1 d . . . . .
C5 C 0.6867(2) 0.4663(4) 0.36429(19) 0.0300(8) Uani 1 1 d . . . . .
C10 C 0.6369(2) 0.4075(4) 0.29157(19) 0.0325(9) Uani 1 1 d . . . . .
C6 C 0.7385(2) 0.5717(4) 0.3621(2) 0.0369(10) Uani 1 1 d . . . . .
H6 H 0.769648 0.612985 0.408848 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6454(2) 0.4530(5) 0.2206(2) 0.0408(10) Uani 1 1 d . . . . .
H9 H 0.615064 0.413536 0.172967 0.049 Uiso 1 1 calc R U . . .
C21 C 0.9302(2) 0.7457(5) 0.7293(2) 0.0428(10) Uani 1 1 d . . . . .
C7 C 0.7435(2) 0.6138(6) 0.2930(2) 0.0518(12) Uani 1 1 d . . . . .
H7 H 0.777899 0.683315 0.292776 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8397(3) 0.1746(5) 0.5766(2) 0.0573(13) Uani 1 1 d . . . . .
H25A H 0.787308 0.172174 0.542711 0.086 Uiso 1 1 calc R U . . .
H25B H 0.861825 0.083550 0.577946 0.086 Uiso 1 1 calc R U . . .
H25C H 0.866268 0.241851 0.556951 0.086 Uiso 1 1 calc R U . . .
C20 C 0.9471(3) 0.8170(5) 0.6646(3) 0.0555(12) Uani 1 1 d . . . . .
H20A H 0.970546 0.751589 0.640355 0.083 Uiso 1 1 calc R U . . .
H20B H 0.980932 0.894225 0.685758 0.083 Uiso 1 1 calc R U . . .
H20C H 0.900799 0.851017 0.626007 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8457(3) 0.2156(5) 0.6585(2) 0.0457(11) Uani 1 1 d . . . . .
C18 C 0.5300(2) 0.2548(5) 0.2184(2) 0.0459(11) Uani 1 1 d . . . . .
C19 C 0.4835(3) 0.2110(6) 0.1594(2) 0.0648(15) Uani 1 1 d . . . . .
H19 H 0.447236 0.176751 0.113370 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5826(2) 0.3063(5) 0.29065(19) 0.0384(10) Uani 1 1 d . . . . .
C28 C 0.8623(3) 0.2161(5) 0.7846(2) 0.0458(11) Uani 1 1 d . . . . .
C27 C 0.8646(3) 0.1315(5) 0.7256(2) 0.0523(12) Uani 1 1 d . . . . .
H27 H 0.876274 0.036453 0.729101 0.063 Uiso 1 1 calc R U . . .
B1 B 0.8281(3) 0.4794(6) 0.7946(3) 0.0444(13) Uani 1 1 d . . . . .
H1 H 0.836725 0.460131 0.849933 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6965(3) 0.5519(6) 0.2212(2) 0.0539(13) Uani 1 1 d . . . . .
H8 H 0.700968 0.579723 0.174188 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8777(3) 0.1814(5) 0.8697(2) 0.0574(13) Uani 1 1 d . . . . .
H29A H 0.916561 0.242318 0.902877 0.086 Uiso 1 1 calc R U . . .
H29B H 0.894205 0.085772 0.879789 0.086 Uiso 1 1 calc R U . . .
H29C H 0.832124 0.193986 0.880681 0.086 Uiso 1 1 calc R U . . .
C22 C 0.9605(2) 0.7744(5) 0.8097(2) 0.0513(12) Uani 1 1 d . . . . .
H22 H 0.995469 0.844135 0.834195 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9291(2) 0.6809(5) 0.8454(2) 0.0454(11) Uani 1 1 d . . . . .
C31 C 0.6457(3) 0.5808(7) 0.6510(3) 0.0734(19) Uani 1 1 d . . . . .
C33 C 0.6883(3) 0.5394(6) 0.7787(3) 0.0672(16) Uani 1 1 d . . . . .
C17 C 0.6414(6) 0.2898(15) 0.4364(7) 0.028(3) Uani 0.541(10) 1 d . . P A 1
C32 C 0.6246(3) 0.5747(8) 0.7163(3) 0.083(2) Uani 1 1 d . . . . .
H32 H 0.576486 0.591295 0.717386 0.100 Uiso 1 1 calc R U . . .
C24 C 0.9399(3) 0.6660(6) 0.9312(2) 0.0712(16) Uani 1 1 d . . . . .
H24A H 0.891565 0.673003 0.937113 0.107 Uiso 1 1 calc R U . . .
H24B H 0.972731 0.738977 0.960922 0.107 Uiso 1 1 calc R U . . .
H24C H 0.962125 0.576356 0.950081 0.107 Uiso 1 1 calc R U . . .
C12 C 0.5875(8) 0.2316(13) 0.3613(10) 0.030(3) Uani 0.541(10) 1 d . . P A 1
C30 C 0.5965(3) 0.6144(10) 0.5679(3) 0.118(3) Uani 1 1 d . . . . .
H30A H 0.619195 0.688861 0.548566 0.177 Uiso 1 1 calc R U . . .
H30B H 0.547287 0.643263 0.566216 0.177 Uiso 1 1 calc R U . . .
H30C H 0.591491 0.532791 0.535618 0.177 Uiso 1 1 calc R U . . .
C34 C 0.7001(4) 0.5232(8) 0.8640(3) 0.095(2) Uani 1 1 d . . . . .
H34A H 0.709780 0.426494 0.878772 0.142 Uiso 1 1 calc R U . . .
H34B H 0.655394 0.553558 0.872788 0.142 Uiso 1 1 calc R U . . .
H34C H 0.742584 0.579046 0.895006 0.142 Uiso 1 1 calc R U . . .
C15 C 0.5997(4) 0.1036(11) 0.5027(4) 0.037(2) Uani 0.541(10) 1 d . . P A 1
H15 H 0.604179 0.058167 0.549264 0.045 Uiso 0.541(10) 1 calc R U P A 1
C17A C 0.6190(8) 0.3286(18) 0.4349(10) 0.033(3) Uani 0.459(10) 1 d . . P A 2
C12A C 0.5707(10) 0.2789(15) 0.3619(11) 0.028(3) Uani 0.459(10) 1 d . . P A 2
C13 C 0.5412(6) 0.1173(12) 0.3638(6) 0.039(2) Uani 0.541(10) 1 d . . P A 1
H13 H 0.505240 0.085570 0.316899 0.047 Uiso 0.541(10) 1 calc R U P A 1
C16 C 0.6431(5) 0.2145(12) 0.5058(4) 0.036(2) Uani 0.541(10) 1 d . . P A 1
H16 H 0.676058 0.244948 0.554673 0.044 Uiso 0.541(10) 1 calc R U P A 1
C16A C 0.6135(7) 0.2844(13) 0.5056(5) 0.039(3) Uani 0.459(10) 1 d . . P A 2
H16A H 0.646348 0.319009 0.553541 0.047 Uiso 0.459(10) 1 calc R U P A 2
C14 C 0.5466(5) 0.0521(11) 0.4309(4) 0.042(2) Uani 0.541(10) 1 d . . P A 1
H14 H 0.516372 -0.025096 0.430275 0.050 Uiso 0.541(10) 1 calc R U P A 1
C15A C 0.5606(7) 0.1923(13) 0.5026(5) 0.052(4) Uani 0.459(10) 1 d . . P A 2
H15A H 0.557457 0.160810 0.549632 0.062 Uiso 0.459(10) 1 calc R U P A 2
C13A C 0.5155(8) 0.1815(14) 0.3624(7) 0.045(3) Uani 0.459(10) 1 d . . P A 2
H13A H 0.482846 0.144704 0.314951 0.053 Uiso 0.459(10) 1 calc R U P A 2
C14A C 0.5085(7) 0.1393(13) 0.4312(5) 0.050(3) Uani 0.459(10) 1 d . . P A 2
H14A H 0.470501 0.077260 0.430879 0.060 Uiso 0.459(10) 1 calc R U 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 N1 2.288(3) . ?
W1 C2 1.993(4) . ?
W1 N5 2.198(3) . ?
W1 N3 2.210(3) . ?
W1 C1 1.825(4) . ?
W1 C3 1.991(5) . ?
O1 C2 1.148(5) . ?
N1 N2 1.377(4) . ?
N1 C21 1.345(5) . ?
N5 N6 1.381(4) . ?
N5 C26 1.338(5) . ?
N3 N4 1.377(4) . ?
N3 C31 1.328(6) . ?
N4 B1 1.535(6) . ?
N4 C33 1.349(6) . ?
C1 C4 1.444(5) . ?
N2 B1 1.540(6) . ?
N2 C23 1.351(5) . ?
N6 C28 1.351(5) . ?
N6 B1 1.532(6) . ?
C3 O2 1.142(5) . ?
C4 C5 1.423(5) . ?
C4 C17 1.434(15) . ?
C4 C17A 1.461(18) . ?
C5 C10 1.434(5) . ?
C5 C6 1.414(5) . ?
C10 C9 1.428(5) . ?
C10 C11 1.405(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.347(6) . ?
C21 C20 1.493(6) . ?
C21 C22 1.393(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.417(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.507(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 C27 1.397(6) . ?
C18 C19 1.191(6) . ?
C18 C11 1.420(5) . ?
C19 H19 0.9300 . ?
C11 C12 1.444(16) . ?
C11 C12A 1.420(18) . ?
C28 C27 1.357(6) . ?
C28 C29 1.509(5) . ?
C27 H27 0.9300 . ?
B1 H1 0.9800 . ?
C8 H8 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.361(6) . ?
C23 C24 1.509(6) . ?
C31 C32 1.386(7) . ?
C31 C30 1.498(7) . ?
C33 C32 1.366(8) . ?
C33 C34 1.496(7) . ?
C17 C12 1.49(2) . ?
C17 C16 1.444(16) . ?
C32 H32 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C12 C13 1.410(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.328(11) . ?
C15 C14 1.418(10) . ?
C17A C12A 1.40(2) . ?
C17A C16A 1.39(2) . ?
C12A C13A 1.40(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.342(13) . ?
C16 H16 0.9300 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.318(14) . ?
C14 H14 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.412(13) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.367(15) . ?
C14A H14A 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
C2 W1 N1 89.56(13) . . ?
C2 W1 N5 94.94(14) . . ?
C2 W1 N3 172.40(13) . . ?
N5 W1 N1 82.00(11) . . ?
N5 W1 N3 81.32(14) . . ?
N3 W1 N1 83.39(11) . . ?
C1 W1 N1 174.59(14) . . ?
C1 W1 C2 86.40(16) . . ?
C1 W1 N5 101.92(16) . . ?
C1 W1 N3 100.81(14) . . ?
C1 W1 C3 87.16(18) . . ?
C3 W1 N1 89.27(14) . . ?
C3 W1 C2 90.36(17) . . ?
C3 W1 N5 169.73(13) . . ?
C3 W1 N3 92.36(16) . . ?
N2 N1 W1 119.3(2) . . ?
C21 N1 W1 133.9(3) . . ?
C21 N1 N2 106.5(3) . . ?
O1 C2 W1 178.7(3) . . ?
N6 N5 W1 120.6(3) . . ?
C26 N5 W1 133.0(2) . . ?
C26 N5 N6 106.3(3) . . ?
N4 N3 W1 120.5(3) . . ?
C31 N3 W1 132.9(3) . . ?
C31 N3 N4 106.6(3) . . ?
N3 N4 B1 120.3(3) . . ?
C33 N4 N3 109.4(4) . . ?
C33 N4 B1 130.3(4) . . ?
C4 C1 W1 178.2(3) . . ?
N1 N2 B1 119.5(3) . . ?
C23 N2 N1 109.5(3) . . ?
C23 N2 B1 130.9(3) . . ?
N5 N6 B1 120.3(3) . . ?
C28 N6 N5 109.3(3) . . ?
C28 N6 B1 130.3(3) . . ?
O2 C3 W1 177.9(4) . . ?
C1 C4 C17A 117.2(7) . . ?
C5 C4 C1 121.9(4) . . ?
C5 C4 C17 119.9(6) . . ?
C5 C4 C17A 119.6(7) . . ?
C17 C4 C1 117.1(6) . . ?
C4 C5 C10 118.9(4) . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 C10 118.8(3) . . ?
C9 C10 C5 117.8(4) . . ?
C11 C10 C5 120.8(3) . . ?
C11 C10 C9 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
N1 C21 C20 122.8(3) . . ?
N1 C21 C22 109.1(4) . . ?
C22 C21 C20 128.1(4) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C26 C25 121.9(4) . . ?
N5 C26 C27 109.6(3) . . ?
C27 C26 C25 128.4(4) . . ?
C19 C18 C11 177.1(5) . . ?
C18 C19 H19 180.0 . . ?
C10 C11 C18 120.8(3) . . ?
C10 C11 C12 121.2(7) . . ?
C10 C11 C12A 118.2(8) . . ?
C18 C11 C12 117.0(7) . . ?
C12A C11 C18 119.7(8) . . ?
N6 C28 C27 108.4(3) . . ?
N6 C28 C29 122.2(4) . . ?
C27 C28 C29 129.4(4) . . ?
C26 C27 H27 126.8 . . ?
C28 C27 C26 106.3(4) . . ?
C28 C27 H27 126.8 . . ?
N4 B1 N2 109.1(4) . . ?
N4 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
N6 B1 N4 108.3(3) . . ?
N6 B1 N2 110.5(4) . . ?
N6 B1 H1 109.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
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 . . ?
C21 C22 H22 126.6 . . ?
C23 C22 C21 106.8(4) . . ?
C23 C22 H22 126.6 . . ?
N2 C23 C22 108.0(3) . . ?
N2 C23 C24 122.2(4) . . ?
C22 C23 C24 129.8(4) . . ?
N3 C31 C32 109.8(4) . . ?
N3 C31 C30 122.5(4) . . ?
C32 C31 C30 127.7(5) . . ?
N4 C33 C32 107.7(4) . . ?
N4 C33 C34 122.1(5) . . ?
C32 C33 C34 130.2(5) . . ?
C4 C17 C12 120.2(11) . . ?
C4 C17 C16 125.4(10) . . ?
C16 C17 C12 114.3(12) . . ?
C31 C32 H32 126.8 . . ?
C33 C32 C31 106.5(5) . . ?
C33 C32 H32 126.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 C17 116.0(11) . . ?
C13 C12 C11 124.8(12) . . ?
C13 C12 C17 119.0(13) . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C15 H15 118.8 . . ?
C16 C15 C14 122.4(7) . . ?
C14 C15 H15 118.8 . . ?
C12A C17A C4 117.4(14) . . ?
C16A C17A C4 119.6(12) . . ?
C16A C17A C12A 122.4(16) . . ?
C17A C12A C11 122.9(15) . . ?
C17A C12A C13A 116.8(16) . . ?
C13A C12A C11 119.5(13) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(10) . . ?
C14 C13 H13 118.5 . . ?
C17 C16 H16 118.6 . . ?
C15 C16 C17 122.7(9) . . ?
C15 C16 H16 118.6 . . ?
C17A C16A H16A 120.9 . . ?
C15A C16A C17A 118.2(11) . . ?
C15A C16A H16A 120.9 . . ?
C15 C14 H14 120.8 . . ?
C13 C14 C15 118.4(8) . . ?
C13 C14 H14 120.8 . . ?
C16A C15A H15A 118.6 . . ?
C16A C15A C14A 122.8(9) . . ?
C14A C15A H15A 118.6 . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A C12A 121.3(12) . . ?
C14A C13A H13A 119.3 . . ?
C15A C14A H14A 120.8 . . ?
C13A C14A C15A 118.3(9) . . ?
C13A C14A H14A 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N1 N2 B1 4.5(5) . . . . ?
W1 N1 N2 C23 -173.9(3) . . . . ?
W1 N1 C21 C20 -7.5(6) . . . . ?
W1 N1 C21 C22 172.3(3) . . . . ?
W1 N5 N6 C28 177.4(3) . . . . ?
W1 N5 N6 B1 1.1(5) . . . . ?
W1 N5 C26 C25 2.9(7) . . . . ?
W1 N5 C26 C27 -177.1(3) . . . . ?
W1 N3 N4 B1 -2.9(5) . . . . ?
W1 N3 N4 C33 178.7(3) . . . . ?
W1 N3 C31 C32 -178.9(4) . . . . ?
W1 N3 C31 C30 2.1(10) . . . . ?
N1 N2 B1 N4 -62.9(5) . . . . ?
N1 N2 B1 N6 56.1(5) . . . . ?
N1 N2 C23 C22 0.1(5) . . . . ?
N1 N2 C23 C24 177.9(4) . . . . ?
N1 C21 C22 C23 1.2(5) . . . . ?
N5 N6 C28 C27 0.1(5) . . . . ?
N5 N6 C28 C29 -179.9(4) . . . . ?
N5 N6 B1 N4 58.5(5) . . . . ?
N5 N6 B1 N2 -60.9(5) . . . . ?
N5 C26 C27 C28 0.0(5) . . . . ?
N3 N4 B1 N2 63.1(5) . . . . ?
N3 N4 B1 N6 -57.2(5) . . . . ?
N3 N4 C33 C32 0.5(6) . . . . ?
N3 N4 C33 C34 -177.8(5) . . . . ?
N3 C31 C32 C33 0.7(8) . . . . ?
N4 N3 C31 C32 -0.4(7) . . . . ?
N4 N3 C31 C30 -179.4(6) . . . . ?
N4 C33 C32 C31 -0.7(7) . . . . ?
C1 C4 C5 C10 179.2(4) . . . . ?
C1 C4 C5 C6 0.3(6) . . . . ?
C1 C4 C17 C12 177.7(7) . . . . ?
C1 C4 C17 C16 1.4(11) . . . . ?
C1 C4 C17A C12A 179.1(8) . . . . ?
C1 C4 C17A C16A -9.1(13) . . . . ?
N2 N1 C21 C20 179.0(4) . . . . ?
N2 N1 C21 C22 -1.2(4) . . . . ?
N6 N5 C26 C25 -179.9(4) . . . . ?
N6 N5 C26 C27 0.1(5) . . . . ?
N6 C28 C27 C26 -0.1(5) . . . . ?
C4 C5 C10 C9 -175.3(4) . . . . ?
C4 C5 C10 C11 3.4(6) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C4 C17 C12 C11 1.7(12) . . . . ?
C4 C17 C12 C13 -173.3(8) . . . . ?
C4 C17 C16 C15 175.8(9) . . . . ?
C4 C17A C12A C11 1.4(16) . . . . ?
C4 C17A C12A C13A 171.8(10) . . . . ?
C4 C17A C16A C15A -171.5(11) . . . . ?
C5 C4 C17 C12 -14.1(10) . . . . ?
C5 C4 C17 C16 169.6(7) . . . . ?
C5 C4 C17A C12A 11.5(13) . . . . ?
C5 C4 C17A C16A -176.6(9) . . . . ?
C5 C10 C9 C8 -2.5(6) . . . . ?
C5 C10 C11 C18 175.8(4) . . . . ?
C5 C10 C11 C12 -16.3(8) . . . . ?
C5 C10 C11 C12A 9.2(8) . . . . ?
C5 C6 C7 C8 -0.1(7) . . . . ?
C10 C5 C6 C7 -2.4(6) . . . . ?
C10 C9 C8 C7 0.0(7) . . . . ?
C10 C11 C12 C17 13.3(11) . . . . ?
C10 C11 C12 C13 -172.0(8) . . . . ?
C10 C11 C12A C17A -11.7(14) . . . . ?
C10 C11 C12A C13A 178.1(9) . . . . ?
C6 C5 C10 C9 3.7(5) . . . . ?
C6 C5 C10 C11 -177.7(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C9 C10 C11 C18 -5.6(6) . . . . ?
C9 C10 C11 C12 162.3(6) . . . . ?
C9 C10 C11 C12A -172.3(7) . . . . ?
C21 N1 N2 B1 179.1(4) . . . . ?
C21 N1 N2 C23 0.7(4) . . . . ?
C21 C22 C23 N2 -0.8(5) . . . . ?
C21 C22 C23 C24 -178.3(4) . . . . ?
C25 C26 C27 C28 -180.0(5) . . . . ?
C20 C21 C22 C23 -179.0(4) . . . . ?
C26 N5 N6 C28 -0.1(5) . . . . ?
C26 N5 N6 B1 -176.5(4) . . . . ?
C18 C11 C12 C17 -178.3(7) . . . . ?
C18 C11 C12 C13 -3.6(12) . . . . ?
C18 C11 C12A C17A -178.5(9) . . . . ?
C18 C11 C12A C13A 11.3(13) . . . . ?
C11 C10 C9 C8 178.9(4) . . . . ?
C11 C12 C13 C14 -178.9(9) . . . . ?
C11 C12A C13A C14A 171.9(11) . . . . ?
C28 N6 B1 N4 -117.0(5) . . . . ?
C28 N6 B1 N2 123.6(4) . . . . ?
B1 N4 C33 C32 -177.7(5) . . . . ?
B1 N4 C33 C34 4.0(9) . . . . ?
B1 N2 C23 C22 -178.1(4) . . . . ?
B1 N2 C23 C24 -0.3(7) . . . . ?
B1 N6 C28 C27 176.0(4) . . . . ?
B1 N6 C28 C29 -4.1(7) . . . . ?
C29 C28 C27 C26 180.0(4) . . . . ?
C23 N2 B1 N4 115.2(4) . . . . ?
C23 N2 B1 N6 -125.9(4) . . . . ?
C31 N3 N4 B1 178.3(5) . . . . ?
C31 N3 N4 C33 -0.1(6) . . . . ?
C33 N4 B1 N2 -118.9(5) . . . . ?
C33 N4 B1 N6 120.8(5) . . . . ?
C17 C4 C5 C10 11.7(7) . . . . ?
C17 C4 C5 C6 -167.2(6) . . . . ?
C17 C12 C13 C14 -4.3(15) . . . . ?
C12 C17 C16 C15 -0.7(14) . . . . ?
C12 C13 C14 C15 2.2(15) . . . . ?
C30 C31 C32 C33 179.6(7) . . . . ?
C34 C33 C32 C31 177.4(7) . . . . ?
C17A C4 C5 C10 -13.8(8) . . . . ?
C17A C4 C5 C6 167.3(7) . . . . ?
C17A C12A C13A C14A 1.1(18) . . . . ?
C17A C16A C15A C14A -1.4(19) . . . . ?
C12A C17A C16A C15A 0.0(18) . . . . ?
C12A C13A C14A C15A -2.5(19) . . . . ?
C16 C17 C12 C11 178.4(8) . . . . ?
C16 C17 C12 C13 3.4(13) . . . . ?
C16 C15 C14 C13 0.8(14) . . . . ?
C16A C17A C12A C11 -170.2(10) . . . . ?
C16A C17A C12A C13A 0.2(17) . . . . ?
C16A C15A C14A C13A 2.7(19) . . . . ?
C14 C15 C16 C17 -1.5(15) . . . . ?


_ins_header                      
;
TITL BF123A_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  18.906888   9.540312  18.227677  90.0000 111.2092  90.0000
ZERR    4.00   0.001122   0.000513   0.000815   0.0000   0.0057   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O W
UNIT 136.00 124.00 4.00 24.00 8.00 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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2079038'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 B2 N12 O4 W2, 2(C H Cl3)'
_chemical_formula_sum            'C70 H62 B2 Cl6 N12 O4 W2'
_chemical_formula_weight         1737.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H62 B2 Cl6 N12 O4 W2'
_chemical_oxdiff_usercomment     c/e
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5318(2)
_cell_length_b                   10.2942(2)
_cell_length_c                   32.4695(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.664(3)
_cell_angle_gamma                90
_cell_volume                     3503.04(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6817
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.1440
_cell_measurement_theta_min      3.6120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 14 -9 0.0460
-1 -14 8 0.0547
-14 2 18 0.0509
14 -2 -18 0.0509
1 -2 -45 0.0076
-1 2 45 0.0076
-9 10 -12 0.0510
9 -10 12 0.0510

_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.015
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
2.2629 14.0676 -9.4368 -0.1861 -0.7724 0.6073
-0.9408 -14.2827 7.7902 0.1721 0.7133 -0.6794
-14.0505 2.0262 17.6173 0.1511 0.6401 0.7533
14.0505 -2.0262 -17.6173 -0.1511 -0.6401 -0.7533
1.0978 -1.5991 -45.4860 0.8298 -0.5067 -0.2337
-1.0978 1.5991 45.4860 -0.8298 0.5067 0.2337
-9.2722 10.2864 -12.1052 0.3611 -0.2233 0.9054
9.2722 -10.2864 12.1052 -0.3611 0.2233 -0.9054

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23685
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         3.464
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  42.00   1.00   70.00    --   12.97  38.00 120.00   48
  2  ω     -3.00  74.00   1.00   70.00    --   12.97  57.00 150.00   77
  3  ω    -49.00  30.00   1.00   70.00    --   12.97 -57.00 -30.00   79
  4  ω      0.00  70.00   1.00   70.00    --   12.97  57.00 -60.00   70
  5  ω    -40.00  21.00   1.00   70.00    --  -13.67  77.00-150.00   61
;
_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      -0.0367148000
_diffrn_orient_matrix_UB_12      -0.0196899000
_diffrn_orient_matrix_UB_13      -0.0184376000
_diffrn_orient_matrix_UB_21      -0.0368225000
_diffrn_orient_matrix_UB_22      -0.0411359000
_diffrn_orient_matrix_UB_23      0.0116971000
_diffrn_orient_matrix_UB_31      -0.0433071000
_diffrn_orient_matrix_UB_32      0.0516623000
_diffrn_orient_matrix_UB_33      0.0022773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             7560
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+20.2404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C13(H13), C27(H27), C16(H16), C14(H14), C6(H6), C15(H15), C32(H32),
 C8(H8), C9(H9), C7(H7)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C30(H30A,H30B,H30C), C24(H24A,H24B,
 H24C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.70135(3) 0.31795(3) 0.37171(2) 0.02142(10) Uani 1 1 d . . . . .
Cl3 Cl 0.4783(3) -0.2959(3) 0.35242(9) 0.0625(8) Uani 1 1 d . . . . .
Cl2 Cl 0.2676(3) -0.1190(3) 0.35336(11) 0.0716(9) Uani 1 1 d . . . . .
Cl1 Cl 0.4026(3) -0.1451(4) 0.28043(10) 0.0813(10) Uani 1 1 d . . . . .
N3 N 0.7490(5) 0.5074(6) 0.40029(19) 0.0208(14) Uani 1 1 d . . . . .
N5 N 0.6441(5) 0.4408(6) 0.31781(19) 0.0214(13) Uani 1 1 d . . . . .
N1 N 0.8980(5) 0.3414(5) 0.34861(18) 0.0198(13) Uani 1 1 d . . . . .
N2 N 0.9336(5) 0.4587(6) 0.33323(18) 0.0191(13) Uani 1 1 d . . . . .
C1 C 0.5532(7) 0.2736(7) 0.3942(2) 0.0205(16) Uani 1 1 d . . . . .
O2 O 0.8253(6) 0.1777(7) 0.4514(2) 0.0553(19) Uani 1 1 d . . . . .
O1 O 0.6648(6) 0.0500(6) 0.3259(2) 0.0487(17) Uani 1 1 d . . . . .
C2 C 0.6797(7) 0.1491(7) 0.3421(3) 0.0281(19) Uani 1 1 d . . . . .
N6 N 0.7159(5) 0.5457(6) 0.30816(18) 0.0220(14) Uani 1 1 d . . . . .
N4 N 0.8148(6) 0.6008(6) 0.37985(19) 0.0217(14) Uani 1 1 d . . . . .
C3 C 0.7816(7) 0.2271(8) 0.4214(3) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.9961(7) 0.2596(7) 0.3446(2) 0.0210(16) Uani 1 1 d . . . . .
C20 C 0.9958(7) 0.1234(8) 0.3581(3) 0.0288(18) Uani 1 1 d . . . . .
H20A H 0.971001 0.118920 0.385710 0.043 Uiso 1 1 calc R U . . .
H20B H 1.079769 0.087501 0.357579 0.043 Uiso 1 1 calc R U . . .
H20C H 0.936457 0.074727 0.339765 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5435(7) 0.4378(8) 0.2883(2) 0.0257(17) Uani 1 1 d . . . . .
C4 C 0.4486(7) 0.2224(7) 0.4142(2) 0.0190(16) Uani 1 1 d . . . . .
C23 C 1.0495(7) 0.4501(7) 0.3200(2) 0.0219(16) Uani 1 1 d . . . . .
C22 C 1.0920(7) 0.3258(8) 0.3268(2) 0.0255(17) Uani 1 1 d . . . . .
H22 H 1.169942 0.292110 0.320720 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0480(7) 0.0283(7) 0.4904(2) 0.0236(16) Uani 1 1 d . . . . .
C31 C 0.7462(7) 0.5534(8) 0.4389(2) 0.0286(18) Uani 1 1 d . . . . .
C5 C 0.4476(7) 0.0922(7) 0.4291(2) 0.0231(17) Uani 1 1 d . . . . .
C10 C 0.3423(7) 0.0468(7) 0.4499(2) 0.0233(16) Uani 1 1 d . . . . .
C28 C 0.6615(8) 0.6063(8) 0.2735(2) 0.0303(19) Uani 1 1 d . . . . .
C12 C 0.2341(7) 0.2588(7) 0.4385(2) 0.0198(16) Uani 1 1 d . . . . .
C17 C 0.3419(7) 0.3060(7) 0.4196(2) 0.0206(15) Uani 1 1 d . . . . .
C13 C 0.1305(7) 0.3416(7) 0.4425(2) 0.0257(18) Uani 1 1 d . . . . .
H13 H 0.059299 0.310014 0.454108 0.031 Uiso 1 1 calc R U . . .
C27 C 0.5525(8) 0.5381(9) 0.2607(3) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.495468 0.556314 0.237750 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2374(7) 0.1285(7) 0.4538(2) 0.0204(16) Uani 1 1 d . . . . .
C16 C 0.3394(7) 0.4373(7) 0.4066(2) 0.0268(18) Uani 1 1 d . . . . .
H16 H 0.407963 0.470280 0.393945 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4429(7) 0.3352(9) 0.2890(3) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.481562 0.250960 0.288122 0.056 Uiso 1 1 calc R U . . .
H25B H 0.381094 0.345716 0.265490 0.056 Uiso 1 1 calc R U . . .
H25C H 0.401458 0.343215 0.313967 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1319(7) 0.4668(8) 0.4298(2) 0.0277(18) Uani 1 1 d . . . . .
H14 H 0.062009 0.520035 0.432676 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5502(7) 0.0057(8) 0.4250(3) 0.0316(19) Uani 1 1 d . . . . .
H6 H 0.618452 0.033307 0.411104 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1330(7) 0.0775(7) 0.4736(2) 0.0220(16) Uani 1 1 d . . . . .
C30 C 0.6772(9) 0.4810(9) 0.4706(3) 0.042(2) Uani 1 1 d . . . . .
H30A H 0.597446 0.448564 0.457815 0.063 Uiso 1 1 calc R U . . .
H30B H 0.661583 0.538914 0.492762 0.063 Uiso 1 1 calc R U . . .
H30C H 0.728893 0.409678 0.481491 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2387(7) 0.5168(8) 0.4122(2) 0.0287(18) Uani 1 1 d . . . . .
H15 H 0.240734 0.603655 0.404494 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8101(7) 0.6675(8) 0.4439(2) 0.0306(18) Uani 1 1 d . . . . .
H32 H 0.823427 0.715587 0.468173 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8520(8) 0.6989(7) 0.4059(3) 0.0284(18) Uani 1 1 d . . . . .
C8 C 0.4476(8) -0.1609(8) 0.4618(3) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.448754 -0.244350 0.472856 0.041 Uiso 1 1 calc R U . . .
B1 B 0.8421(8) 0.5772(8) 0.3344(3) 0.0211(18) Uani 1 1 d . . . . .
C9 C 0.3473(8) -0.0816(7) 0.4658(3) 0.0310(19) Uani 1 1 d . . . . .
H9 H 0.279654 -0.112086 0.479455 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5513(8) -0.1167(8) 0.4407(3) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.619939 -0.171463 0.437659 0.047 Uiso 1 1 calc R U . . .
C24 C 1.1167(8) 0.5646(8) 0.3028(3) 0.040(2) Uani 1 1 d . . . . .
H24A H 1.067511 0.595866 0.278369 0.060 Uiso 1 1 calc R U . . .
H24B H 1.199516 0.538086 0.296014 0.060 Uiso 1 1 calc R U . . .
H24C H 1.125882 0.632539 0.323144 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7157(8) 0.7290(9) 0.2569(3) 0.038(2) Uani 1 1 d . . . . .
H29A H 0.716991 0.796027 0.277505 0.058 Uiso 1 1 calc R U . . .
H29B H 0.663542 0.756187 0.232505 0.058 Uiso 1 1 calc R U . . .
H29C H 0.800977 0.712961 0.250149 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9241(10) 0.8141(9) 0.3934(3) 0.051(3) Uani 1 1 d . . . . .
H34A H 1.005856 0.786974 0.385851 0.077 Uiso 1 1 calc R U . . .
H34B H 0.935748 0.873937 0.416147 0.077 Uiso 1 1 calc R U . . .
H34C H 0.877259 0.855748 0.370213 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4153(9) -0.1483(10) 0.3337(3) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.474438 -0.079270 0.343796 0.067 Uiso 1 1 calc R U . . .
H1 H 0.886(7) 0.680(7) 0.323(2) 0.03(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
W1 N3 2.196(6) . ?
W1 N5 2.195(6) . ?
W1 N1 2.285(5) . ?
W1 C1 1.844(7) . ?
W1 C2 1.988(8) . ?
W1 C3 1.979(9) . ?
Cl3 C35 1.744(11) . ?
Cl2 C35 1.766(10) . ?
Cl1 C35 1.720(11) . ?
N3 N4 1.391(8) . ?
N3 C31 1.342(9) . ?
N5 N6 1.372(8) . ?
N5 C26 1.356(9) . ?
N1 N2 1.372(7) . ?
N1 C21 1.349(9) . ?
N2 C23 1.336(9) . ?
N2 B1 1.557(10) . ?
C1 C4 1.433(9) . ?
O2 C3 1.155(10) . ?
O1 C2 1.152(9) . ?
N6 C28 1.362(9) . ?
N6 B1 1.541(10) . ?
N4 C33 1.350(9) . ?
N4 B1 1.552(10) . ?
C21 C20 1.469(10) . ?
C21 C22 1.391(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 C27 1.376(11) . ?
C26 C25 1.498(11) . ?
C4 C5 1.426(10) . ?
C4 C17 1.439(10) . ?
C23 C22 1.366(10) . ?
C23 C24 1.511(10) . ?
C22 H22 0.9300 . ?
C19 C19 1.369(14) 3_556 ?
C19 C18 1.205(9) . ?
C31 C30 1.515(11) . ?
C31 C32 1.356(11) . ?
C5 C10 1.432(9) . ?
C5 C6 1.417(10) . ?
C10 C11 1.404(10) . ?
C10 C9 1.419(10) . ?
C28 C27 1.374(12) . ?
C28 C29 1.507(11) . ?
C12 C17 1.429(9) . ?
C12 C13 1.402(10) . ?
C12 C11 1.429(10) . ?
C17 C16 1.416(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.353(10) . ?
C27 H27 0.9300 . ?
C11 C18 1.428(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.365(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.408(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.359(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 H15 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.390(11) . ?
C33 C34 1.485(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.352(11) . ?
C8 C7 1.420(11) . ?
B1 H1 1.22(8) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 W1 N1 82.4(2) . . ?
N5 W1 N3 81.9(2) . . ?
N5 W1 N1 82.2(2) . . ?
C1 W1 N3 102.7(3) . . ?
C1 W1 N5 106.4(3) . . ?
C1 W1 N1 170.5(3) . . ?
C1 W1 C2 85.0(3) . . ?
C1 W1 C3 82.6(3) . . ?
C2 W1 N3 172.3(3) . . ?
C2 W1 N5 96.2(3) . . ?
C2 W1 N1 89.9(3) . . ?
C3 W1 N3 90.8(3) . . ?
C3 W1 N5 169.5(3) . . ?
C3 W1 N1 89.4(3) . . ?
C3 W1 C2 90.0(3) . . ?
N4 N3 W1 121.1(4) . . ?
C31 N3 W1 133.0(5) . . ?
C31 N3 N4 105.0(6) . . ?
N6 N5 W1 121.5(4) . . ?
C26 N5 W1 133.1(5) . . ?
C26 N5 N6 105.4(6) . . ?
N2 N1 W1 120.1(4) . . ?
C21 N1 W1 133.9(5) . . ?
C21 N1 N2 106.0(5) . . ?
N1 N2 B1 119.3(5) . . ?
C23 N2 N1 110.4(6) . . ?
C23 N2 B1 130.3(6) . . ?
C4 C1 W1 171.4(6) . . ?
O1 C2 W1 177.8(7) . . ?
N5 N6 B1 120.3(6) . . ?
C28 N6 N5 110.7(6) . . ?
C28 N6 B1 129.0(7) . . ?
N3 N4 B1 119.6(6) . . ?
C33 N4 N3 110.3(6) . . ?
C33 N4 B1 130.0(6) . . ?
O2 C3 W1 176.9(8) . . ?
N1 C21 C20 122.9(6) . . ?
N1 C21 C22 109.2(6) . . ?
C22 C21 C20 127.9(7) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C26 C27 110.1(7) . . ?
N5 C26 C25 120.7(7) . . ?
C27 C26 C25 129.3(8) . . ?
C1 C4 C17 118.7(6) . . ?
C5 C4 C1 122.1(6) . . ?
C5 C4 C17 119.2(6) . . ?
N2 C23 C22 107.9(6) . . ?
N2 C23 C24 122.9(7) . . ?
C22 C23 C24 129.2(7) . . ?
C21 C22 H22 126.7 . . ?
C23 C22 C21 106.6(7) . . ?
C23 C22 H22 126.7 . . ?
C18 C19 C19 179.6(12) . 3_556 ?
N3 C31 C30 121.2(7) . . ?
N3 C31 C32 111.2(7) . . ?
C32 C31 C30 127.6(8) . . ?
C4 C5 C10 119.9(7) . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 C10 118.2(7) . . ?
C11 C10 C5 120.0(7) . . ?
C11 C10 C9 121.8(7) . . ?
C9 C10 C5 118.2(7) . . ?
N6 C28 C27 106.6(7) . . ?
N6 C28 C29 122.4(7) . . ?
C27 C28 C29 130.9(8) . . ?
C17 C12 C11 118.4(7) . . ?
C13 C12 C17 119.5(7) . . ?
C13 C12 C11 122.1(7) . . ?
C12 C17 C4 120.8(6) . . ?
C16 C17 C4 121.8(6) . . ?
C16 C17 C12 117.4(7) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C26 C27 H27 126.4 . . ?
C28 C27 C26 107.2(7) . . ?
C28 C27 H27 126.4 . . ?
C10 C11 C12 121.6(6) . . ?
C10 C11 C18 117.9(7) . . ?
C18 C11 C12 120.5(7) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(7) . . ?
C15 C16 H16 119.2 . . ?
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 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(7) . . ?
C15 C14 H14 119.8 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(7) . . ?
C7 C6 H6 119.2 . . ?
C19 C18 C11 176.6(8) . . ?
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 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C31 C32 H32 126.5 . . ?
C31 C32 C33 107.0(7) . . ?
C33 C32 H32 126.5 . . ?
N4 C33 C32 106.5(7) . . ?
N4 C33 C34 123.5(7) . . ?
C32 C33 C34 130.0(7) . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.9(7) . . ?
C7 C8 H8 120.1 . . ?
N2 B1 H1 115(4) . . ?
N6 B1 N2 108.9(6) . . ?
N6 B1 N4 109.1(6) . . ?
N6 B1 H1 110(4) . . ?
N4 B1 N2 108.6(6) . . ?
N4 B1 H1 105(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 H9 119.0 . . ?
C6 C7 C8 120.0(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl3 C35 Cl2 109.9(5) . . ?
Cl3 C35 H35 107.9 . . ?
Cl2 C35 H35 107.9 . . ?
Cl1 C35 Cl3 110.9(6) . . ?
Cl1 C35 Cl2 112.1(6) . . ?
Cl1 C35 H35 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N3 N4 C33 -169.5(5) . . . . ?
W1 N3 N4 B1 6.7(8) . . . . ?
W1 N3 C31 C30 -13.6(11) . . . . ?
W1 N3 C31 C32 166.8(5) . . . . ?
W1 N5 N6 C28 179.8(5) . . . . ?
W1 N5 N6 B1 2.1(8) . . . . ?
W1 N5 C26 C27 -179.6(5) . . . . ?
W1 N5 C26 C25 0.4(10) . . . . ?
W1 N1 N2 C23 -177.6(5) . . . . ?
W1 N1 N2 B1 3.9(8) . . . . ?
W1 N1 C21 C20 -3.5(11) . . . . ?
W1 N1 C21 C22 177.3(5) . . . . ?
N3 N4 C33 C32 0.4(8) . . . . ?
N3 N4 C33 C34 -179.8(8) . . . . ?
N3 N4 B1 N2 -64.9(8) . . . . ?
N3 N4 B1 N6 53.6(8) . . . . ?
N3 C31 C32 C33 2.4(9) . . . . ?
N5 N6 C28 C27 -0.1(9) . . . . ?
N5 N6 C28 C29 176.6(7) . . . . ?
N5 N6 B1 N2 59.1(8) . . . . ?
N5 N6 B1 N4 -59.2(8) . . . . ?
N5 C26 C27 C28 -0.4(9) . . . . ?
N1 N2 C23 C22 -0.2(8) . . . . ?
N1 N2 C23 C24 -177.8(7) . . . . ?
N1 N2 B1 N6 -61.5(8) . . . . ?
N1 N2 B1 N4 57.2(8) . . . . ?
N1 C21 C22 C23 -0.2(9) . . . . ?
N2 N1 C21 C20 179.3(7) . . . . ?
N2 N1 C21 C22 0.1(8) . . . . ?
N2 C23 C22 C21 0.2(8) . . . . ?
C1 C4 C5 C10 178.4(7) . . . . ?
C1 C4 C5 C6 -0.2(12) . . . . ?
C1 C4 C17 C12 178.6(7) . . . . ?
C1 C4 C17 C16 -1.5(11) . . . . ?
N6 N5 C26 C27 0.3(8) . . . . ?
N6 N5 C26 C25 -179.6(6) . . . . ?
N6 C28 C27 C26 0.3(9) . . . . ?
N4 N3 C31 C30 177.5(7) . . . . ?
N4 N3 C31 C32 -2.1(8) . . . . ?
C21 N1 N2 C23 0.1(8) . . . . ?
C21 N1 N2 B1 -178.4(6) . . . . ?
C20 C21 C22 C23 -179.3(7) . . . . ?
C26 N5 N6 C28 -0.1(8) . . . . ?
C26 N5 N6 B1 -177.8(6) . . . . ?
C4 C5 C10 C11 2.9(11) . . . . ?
C4 C5 C10 C9 -177.4(7) . . . . ?
C4 C5 C6 C7 177.4(8) . . . . ?
C4 C17 C16 C15 -179.3(7) . . . . ?
C23 N2 B1 N6 120.4(8) . . . . ?
C23 N2 B1 N4 -120.9(8) . . . . ?
C31 N3 N4 C33 1.0(8) . . . . ?
C31 N3 N4 B1 177.3(6) . . . . ?
C31 C32 C33 N4 -1.7(9) . . . . ?
C31 C32 C33 C34 178.6(9) . . . . ?
C5 C4 C17 C12 -2.0(10) . . . . ?
C5 C4 C17 C16 177.9(7) . . . . ?
C5 C10 C11 C12 -1.9(11) . . . . ?
C5 C10 C11 C18 178.2(7) . . . . ?
C5 C10 C9 C8 -0.3(12) . . . . ?
C5 C6 C7 C8 0.3(14) . . . . ?
C10 C5 C6 C7 -1.2(13) . . . . ?
C28 N6 B1 N2 -118.1(8) . . . . ?
C28 N6 B1 N4 123.6(8) . . . . ?
C12 C17 C16 C15 0.7(11) . . . . ?
C12 C13 C14 C15 -0.1(12) . . . . ?
C17 C4 C5 C10 -1.0(11) . . . . ?
C17 C4 C5 C6 -179.5(7) . . . . ?
C17 C12 C13 C14 -1.9(11) . . . . ?
C17 C12 C11 C10 -1.1(10) . . . . ?
C17 C12 C11 C18 178.9(7) . . . . ?
C17 C16 C15 C14 -2.7(12) . . . . ?
C13 C12 C17 C4 -178.5(7) . . . . ?
C13 C12 C17 C16 1.6(10) . . . . ?
C13 C12 C11 C10 -179.5(7) . . . . ?
C13 C12 C11 C18 0.5(11) . . . . ?
C13 C14 C15 C16 2.4(12) . . . . ?
C11 C10 C9 C8 179.4(8) . . . . ?
C11 C12 C17 C4 3.0(10) . . . . ?
C11 C12 C17 C16 -176.9(6) . . . . ?
C11 C12 C13 C14 176.6(7) . . . . ?
C25 C26 C27 C28 179.5(8) . . . . ?
C6 C5 C10 C11 -178.5(7) . . . . ?
C6 C5 C10 C9 1.2(11) . . . . ?
C30 C31 C32 C33 -177.1(8) . . . . ?
C33 N4 B1 N2 110.5(8) . . . . ?
C33 N4 B1 N6 -130.9(8) . . . . ?
B1 N2 C23 C22 178.0(7) . . . . ?
B1 N2 C23 C24 0.5(12) . . . . ?
B1 N6 C28 C27 177.3(7) . . . . ?
B1 N6 C28 C29 -6.0(12) . . . . ?
B1 N4 C33 C32 -175.3(7) . . . . ?
B1 N4 C33 C34 4.4(13) . . . . ?
C9 C10 C11 C12 178.4(7) . . . . ?
C9 C10 C11 C18 -1.5(11) . . . . ?
C9 C8 C7 C6 0.7(14) . . . . ?
C7 C8 C9 C10 -0.7(14) . . . . ?
C24 C23 C22 C21 177.6(8) . . . . ?
C29 C28 C27 C26 -176.0(8) . . . . ?


_ins_header                      
;
TITL BF125C2_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 0.71073  10.531760  10.294193  32.469471  90.0000  95.6645  90.0000
ZERR    2.00   0.000246   0.000241   0.001176   0.0000   0.0026   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O Cl W
UNIT 140.00 124.00 4.00 24.00 8.00 12.00 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 1.120
_oxdiff_exptl_absorpt_empirical_full_min 0.911
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2079039'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2021-04-21 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H64 B2 N12 O4 W2'
_chemical_formula_sum            'C74 H64 B2 N12 O4 W2'
_chemical_formula_weight         1574.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H60 B2 N12 O4 W2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.7180(16)
_cell_length_b                   9.4131(4)
_cell_length_c                   18.4744(16)
_cell_angle_alpha                90
_cell_angle_beta                 112.982(10)
_cell_angle_gamma                90
_cell_volume                     3637.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5397
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.3750
_cell_measurement_theta_min      3.9670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -13 0 0.1032
-9 13 0 0.0884
-16 -1 26 0.1046
16 1 -26 0.1046
-19 6 22 0.1062
30 1 0 0.0166
-30 -1 0 0.0166

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.033
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
9.0908 -12.6224 0.0682 -0.1991 -0.8276 0.5249
-9.0235 12.6246 -0.1734 0.1986 0.8255 -0.5284
-16.0207 -1.1620 25.7385 0.1103 0.4704 0.8755
16.0207 1.1620 -25.7385 -0.1103 -0.4704 -0.8755
-18.7674 6.4462 21.5261 0.2094 0.8806 0.4251
29.6607 0.5979 -0.4372 0.8531 -0.5216 0.0091
-29.6607 -0.5979 0.4372 -0.8531 0.5216 -0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14153
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  40.00   1.00   48.00    --   12.97 -77.00 -60.00   82
  2  ω     51.00  85.00   1.00   48.00    --   12.97 178.00  90.00   34
  3  ω    -39.00  42.00   1.00   48.00    --   12.97 -19.00  30.00   81
;
_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      0.0283781000
_diffrn_orient_matrix_UB_12      0.0363363000
_diffrn_orient_matrix_UB_13      0.0235891000
_diffrn_orient_matrix_UB_21      -0.0185059000
_diffrn_orient_matrix_UB_22      0.0522834000
_diffrn_orient_matrix_UB_23      0.0091180000
_diffrn_orient_matrix_UB_31      0.0016061000
_diffrn_orient_matrix_UB_32      -0.0402490000
_diffrn_orient_matrix_UB_33      0.0331990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5551
_reflns_number_total             7366
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.071
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.5084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C6(H6), C16(H16), C30(H30), C14(H14), C7(H7), C13(H13), C21(H21),
 C15(H15), C22(H22), C9(H9), C8(H8), C35(H35)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C33(H33A,H33B,
 H33C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.17215(2) 0.45768(2) 0.26311(2) 0.03723(10) Uani 1 1 d . . . . .
O2 O 0.0645(2) 0.4870(5) 0.0940(3) 0.0543(12) Uani 1 1 d . . . . .
N1 N 0.1015(2) 0.3519(5) 0.3084(3) 0.0343(11) Uani 1 1 d . . . . .
N3 N 0.1448(2) 0.6480(5) 0.3110(3) 0.0355(11) Uani 1 1 d . . . . .
N2 N 0.1033(2) 0.3898(5) 0.3806(3) 0.0373(11) Uani 1 1 d . . . . .
N4 N 0.1372(2) 0.6439(5) 0.3816(3) 0.0431(12) Uani 1 1 d . . . . .
C3 C 0.1033(3) 0.4749(6) 0.1557(4) 0.0387(14) Uani 1 1 d . . . . .
N5 N 0.2379(2) 0.4299(5) 0.3865(3) 0.0483(13) Uani 1 1 d . . . . .
C1 C 0.2251(2) 0.5351(5) 0.2211(3) 0.0336(13) Uani 1 1 d . . . . .
N6 N 0.2196(2) 0.4561(5) 0.4481(3) 0.0495(13) Uani 1 1 d . . . . .
O1 O 0.2075(3) 0.1578(5) 0.2190(4) 0.0833(18) Uani 1 1 d . . . . .
C2 C 0.1937(3) 0.2670(7) 0.2339(4) 0.0570(19) Uani 1 1 d . . . . .
C4 C 0.2649(3) 0.5994(6) 0.1854(3) 0.0372(14) Uani 1 1 d . . . . .
C26 C 0.0613(3) 0.3093(6) 0.3977(4) 0.0415(15) Uani 1 1 d . . . . .
C28 C 0.1324(3) 0.8295(6) 0.2069(4) 0.0494(16) Uani 1 1 d . . . . .
H28A H 0.150770 0.756066 0.186293 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.157719 0.914197 0.215066 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.089624 0.848757 0.170288 0.074 Uiso 1 1 calc GR . . . .
C24 C 0.0575(3) 0.2498(6) 0.2800(4) 0.0414(15) Uani 1 1 d . . . . .
C17 C 0.3070(3) 0.7107(6) 0.2259(3) 0.0357(13) Uani 1 1 d . . . . .
C25 C 0.0319(3) 0.2208(6) 0.3355(4) 0.0471(16) Uani 1 1 d . . . . .
H25 H 0.000571 0.153772 0.331036 0.056 Uiso 1 1 calc R . . . .
C6 C 0.2199(3) 0.4476(7) 0.0673(4) 0.0484(16) Uani 1 1 d . . . . .
H6 H 0.194020 0.402351 0.088735 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1310(3) 0.7817(6) 0.2838(4) 0.0407(14) Uani 1 1 d . . . . .
C10 C 0.3013(3) 0.6211(7) 0.0761(4) 0.0461(16) Uani 1 1 d . . . . .
C5 C 0.2621(3) 0.5538(6) 0.1109(4) 0.0410(14) Uani 1 1 d . . . . .
C31 C 0.1183(3) 0.7709(6) 0.3972(4) 0.0465(15) Uani 1 1 d . . . . .
C12 C 0.3494(3) 0.7717(6) 0.1938(4) 0.0407(14) Uani 1 1 d . . . . .
C16 C 0.3079(3) 0.7691(6) 0.2968(3) 0.0422(15) Uani 1 1 d . . . . .
H16 H 0.280987 0.730933 0.318986 0.051 Uiso 1 1 calc R . . . .
C30 C 0.1135(3) 0.8598(7) 0.3360(4) 0.0512(16) Uani 1 1 d . . . . .
H30 H 0.100939 0.954570 0.330648 0.061 Uiso 1 1 calc R . . . .
C14 C 0.3890(3) 0.9380(7) 0.3025(4) 0.0482(16) Uani 1 1 d . . . . .
H14 H 0.415671 1.013139 0.327856 0.058 Uiso 1 1 calc R . . . .
C11 C 0.3462(3) 0.7263(7) 0.1192(3) 0.0443(15) Uani 1 1 d . . . . .
C23 C 0.0407(3) 0.1829(7) 0.2008(4) 0.0551(18) Uani 1 1 d . . . . .
H23A H 0.019117 0.251224 0.160521 0.083 Uiso 1 1 calc GR . . . .
H23B H 0.013084 0.102935 0.195640 0.083 Uiso 1 1 calc GR . . . .
H23C H 0.078986 0.151746 0.195409 0.083 Uiso 1 1 calc GR . . . .
C7 C 0.2156(3) 0.4085(7) -0.0063(4) 0.0590(19) Uani 1 1 d . . . . .
H7 H 0.187790 0.336233 -0.033365 0.071 Uiso 1 1 calc R . . . .
B1 B 0.1506(4) 0.5048(8) 0.4294(4) 0.0464(18) Uani 1 1 d . . . . .
C13 C 0.3900(3) 0.8825(7) 0.2346(3) 0.0475(16) Uani 1 1 d . . . . .
H13 H 0.418627 0.919605 0.214804 0.057 Uiso 1 1 calc R . . . .
C20 C 0.4620(3) 0.9216(7) 0.0298(4) 0.0526(18) Uani 1 1 d . . . . .
C27 C 0.0519(3) 0.3221(8) 0.4737(4) 0.062(2) Uani 1 1 d . . . . .
H27A H 0.091804 0.305216 0.517024 0.094 Uiso 1 1 calc GR . . . .
H27B H 0.020951 0.253480 0.474535 0.094 Uiso 1 1 calc GR . . . .
H27C H 0.036973 0.415949 0.477885 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.3877(3) 0.7901(7) 0.0870(4) 0.0521(17) Uani 1 1 d . . . . .
C19 C 0.4219(3) 0.8476(7) 0.0606(4) 0.0559(18) Uani 1 1 d . . . . .
C21 C 0.4988(3) 1.0350(8) 0.0713(4) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.497975 1.059975 0.119638 0.078 Uiso 1 1 calc R . . . .
C15 C 0.3463(3) 0.8779(7) 0.3331(4) 0.0499(16) Uani 1 1 d . . . . .
H15 H 0.344875 0.914544 0.379190 0.060 Uiso 1 1 calc R . . . .
C34 C 0.2993(3) 0.3821(8) 0.4198(5) 0.068(2) Uani 1 1 d . . . . .
C22 C 0.4633(3) 0.8885(8) -0.0423(4) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.438451 0.813984 -0.071653 0.078 Uiso 1 1 calc R . . . .
C9 C 0.2946(3) 0.5816(8) -0.0005(4) 0.0590(19) Uani 1 1 d . . . . .
H9 H 0.319124 0.627876 -0.023536 0.071 Uiso 1 1 calc R . . . .
C8 C 0.2538(4) 0.4789(8) -0.0412(4) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.250434 0.454123 -0.091347 0.078 Uiso 1 1 calc R . . . .
C36 C 0.2671(4) 0.4261(9) 0.5163(4) 0.070(2) Uani 1 1 d . . . . .
C33 C 0.3372(3) 0.3447(10) 0.3729(5) 0.091(3) Uani 1 1 d . . . . .
H33A H 0.318057 0.264484 0.340081 0.136 Uiso 1 1 calc GR . . . .
H33B H 0.380094 0.321432 0.407631 0.136 Uiso 1 1 calc GR . . . .
H33C H 0.337929 0.424094 0.340634 0.136 Uiso 1 1 calc GR . . . .
C32 C 0.1053(4) 0.8003(8) 0.4696(4) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.075490 0.731454 0.473605 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.087524 0.893789 0.466208 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.144486 0.794314 0.515310 0.105 Uiso 1 1 calc GR . . . .
C35 C 0.3183(4) 0.3796(10) 0.5001(5) 0.086(3) Uani 1 1 d . . . . .
H35 H 0.358137 0.351911 0.536651 0.104 Uiso 1 1 calc R . . . .
C37 C 0.2602(4) 0.4398(10) 0.5936(4) 0.092(3) Uani 1 1 d . . . . .
H37A H 0.241355 0.530075 0.595925 0.138 Uiso 1 1 calc GR . . . .
H37B H 0.301522 0.433098 0.635738 0.138 Uiso 1 1 calc GR . . . .
H37C H 0.233238 0.364990 0.598428 0.138 Uiso 1 1 calc GR . . . .
H1 H 0.143(2) 0.533(5) 0.485(3) 0.040(15) 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
W1 N1 2.307(4) . ?
W1 N3 2.192(4) . ?
W1 C3 1.997(7) . ?
W1 N5 2.200(5) . ?
W1 C1 1.819(5) . ?
W1 C2 1.990(7) . ?
O2 C3 1.142(7) . ?
N1 N2 1.365(6) . ?
N1 C24 1.337(7) . ?
N3 N4 1.381(6) . ?
N3 C29 1.346(7) . ?
N2 C26 1.349(6) . ?
N2 B1 1.544(9) . ?
N4 C31 1.340(7) . ?
N4 B1 1.542(9) . ?
N5 N6 1.378(7) . ?
N5 C34 1.363(8) . ?
C1 C4 1.444(7) . ?
N6 B1 1.537(9) . ?
N6 C36 1.330(8) . ?
O1 C2 1.139(7) . ?
C4 C17 1.420(8) . ?
C4 C5 1.419(8) . ?
C26 C25 1.364(8) . ?
C26 C27 1.506(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.502(8) . ?
C24 C25 1.388(7) . ?
C24 C23 1.499(8) . ?
C17 C12 1.434(7) . ?
C17 C16 1.413(7) . ?
C25 H25 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.402(8) . ?
C6 C7 1.374(9) . ?
C29 C30 1.388(8) . ?
C10 C5 1.432(7) . ?
C10 C11 1.422(8) . ?
C10 C9 1.414(8) . ?
C31 C30 1.377(8) . ?
C31 C32 1.505(8) . ?
C12 C11 1.417(8) . ?
C12 C13 1.402(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.344(8) . ?
C30 H30 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.366(8) . ?
C14 C15 1.419(8) . ?
C11 C18 1.429(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.430(9) . ?
B1 H1 1.13(5) . ?
C13 H13 0.9300 . ?
C20 C19 1.429(8) . ?
C20 C21 1.389(9) . ?
C20 C22 1.380(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 C19 1.197(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(8) 3_675 ?
C15 H15 0.9300 . ?
C34 C33 1.482(10) . ?
C34 C35 1.374(10) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.348(9) . ?
C8 H8 0.9300 . ?
C36 C35 1.380(11) . ?
C36 C37 1.501(11) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
N3 W1 N1 81.92(15) . . ?
N3 W1 N5 82.17(18) . . ?
C3 W1 N1 90.51(19) . . ?
C3 W1 N3 95.7(2) . . ?
C3 W1 N5 172.35(18) . . ?
N5 W1 N1 81.94(16) . . ?
C1 W1 N1 176.1(2) . . ?
C1 W1 N3 100.55(19) . . ?
C1 W1 C3 86.3(2) . . ?
C1 W1 N5 101.3(2) . . ?
C1 W1 C2 88.4(2) . . ?
C2 W1 N1 89.38(19) . . ?
C2 W1 N3 170.10(19) . . ?
C2 W1 C3 89.1(3) . . ?
C2 W1 N5 92.0(3) . . ?
N2 N1 W1 118.8(3) . . ?
C24 N1 W1 133.4(4) . . ?
C24 N1 N2 107.7(4) . . ?
N4 N3 W1 121.1(3) . . ?
C29 N3 W1 132.5(4) . . ?
C29 N3 N4 106.3(4) . . ?
N1 N2 B1 120.2(4) . . ?
C26 N2 N1 109.1(5) . . ?
C26 N2 B1 130.7(5) . . ?
N3 N4 B1 119.7(5) . . ?
C31 N4 N3 110.3(5) . . ?
C31 N4 B1 129.9(5) . . ?
O2 C3 W1 178.6(5) . . ?
N6 N5 W1 122.2(4) . . ?
C34 N5 W1 131.9(5) . . ?
C34 N5 N6 105.8(6) . . ?
C4 C1 W1 177.7(5) . . ?
N5 N6 B1 118.5(5) . . ?
C36 N6 N5 110.5(6) . . ?
C36 N6 B1 131.0(6) . . ?
O1 C2 W1 178.1(8) . . ?
C17 C4 C1 118.8(5) . . ?
C5 C4 C1 121.2(5) . . ?
C5 C4 C17 120.0(5) . . ?
N2 C26 C25 107.8(5) . . ?
N2 C26 C27 122.9(6) . . ?
C25 C26 C27 129.3(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N1 C24 C25 108.4(6) . . ?
N1 C24 C23 123.5(5) . . ?
C25 C24 C23 128.1(5) . . ?
C4 C17 C12 120.0(5) . . ?
C16 C17 C4 122.6(5) . . ?
C16 C17 C12 117.3(5) . . ?
C26 C25 C24 107.0(5) . . ?
C26 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.9(6) . . ?
N3 C29 C28 123.0(5) . . ?
N3 C29 C30 109.0(5) . . ?
C30 C29 C28 128.0(5) . . ?
C11 C10 C5 119.5(5) . . ?
C9 C10 C5 119.4(6) . . ?
C9 C10 C11 121.1(5) . . ?
C4 C5 C10 120.1(5) . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 C10 117.6(5) . . ?
N4 C31 C30 107.1(5) . . ?
N4 C31 C32 123.2(6) . . ?
C30 C31 C32 129.7(6) . . ?
C11 C12 C17 119.6(5) . . ?
C13 C12 C17 118.9(5) . . ?
C13 C12 C11 121.4(5) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.0(5) . . ?
C15 C16 H16 119.0 . . ?
C29 C30 H30 126.4 . . ?
C31 C30 C29 107.2(5) . . ?
C31 C30 H30 126.4 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
C10 C11 C18 120.4(5) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 C18 119.1(5) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
N2 B1 H1 112(3) . . ?
N4 B1 N2 108.9(5) . . ?
N4 B1 H1 105(3) . . ?
N6 B1 N2 109.8(5) . . ?
N6 B1 N4 109.8(5) . . ?
N6 B1 H1 111(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.4(5) . . ?
C14 C13 H13 118.8 . . ?
C21 C20 C19 119.7(6) . . ?
C22 C20 C19 122.1(6) . . ?
C22 C20 C21 118.2(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C18 C11 178.0(7) . . ?
C18 C19 C20 177.7(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(6) 3_675 . ?
C22 C21 H21 119.4 3_675 . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N5 C34 C33 122.7(7) . . ?
N5 C34 C35 109.1(7) . . ?
C35 C34 C33 128.2(7) . . ?
C20 C22 C21 120.6(6) . 3_675 ?
C20 C22 H22 119.7 . . ?
C21 C22 H22 119.7 3_675 . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.8(6) . . ?
C8 C9 H9 119.1 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(6) . . ?
C9 C8 H8 120.4 . . ?
N6 C36 C35 107.6(7) . . ?
N6 C36 C37 122.3(8) . . ?
C35 C36 C37 130.0(8) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 C36 107.0(7) . . ?
C34 C35 H35 126.5 . . ?
C36 C35 H35 126.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 N1 N2 C26 -176.0(3) . . . . ?
W1 N1 N2 B1 1.9(6) . . . . ?
W1 N1 C24 C25 175.5(4) . . . . ?
W1 N1 C24 C23 -4.8(8) . . . . ?
W1 N3 N4 C31 -177.8(4) . . . . ?
W1 N3 N4 B1 2.4(7) . . . . ?
W1 N3 C29 C28 -0.4(9) . . . . ?
W1 N3 C29 C30 177.2(4) . . . . ?
W1 N5 N6 B1 0.7(7) . . . . ?
W1 N5 N6 C36 177.6(4) . . . . ?
W1 N5 C34 C33 4.0(11) . . . . ?
W1 N5 C34 C35 -177.6(5) . . . . ?
N1 N2 C26 C25 -0.8(6) . . . . ?
N1 N2 C26 C27 179.1(5) . . . . ?
N1 N2 B1 N4 58.7(7) . . . . ?
N1 N2 B1 N6 -61.5(7) . . . . ?
N1 C24 C25 C26 0.5(7) . . . . ?
N3 N4 C31 C30 -0.1(7) . . . . ?
N3 N4 C31 C32 179.4(6) . . . . ?
N3 N4 B1 N2 -62.7(6) . . . . ?
N3 N4 B1 N6 57.5(7) . . . . ?
N3 C29 C30 C31 1.2(7) . . . . ?
N2 N1 C24 C25 -1.0(6) . . . . ?
N2 N1 C24 C23 178.7(5) . . . . ?
N2 C26 C25 C24 0.2(7) . . . . ?
N4 N3 C29 C28 -178.9(5) . . . . ?
N4 N3 C29 C30 -1.2(6) . . . . ?
N4 C31 C30 C29 -0.7(7) . . . . ?
N5 N6 B1 N2 60.8(7) . . . . ?
N5 N6 B1 N4 -58.9(7) . . . . ?
N5 N6 C36 C35 0.3(8) . . . . ?
N5 N6 C36 C37 -177.9(7) . . . . ?
N5 C34 C35 C36 0.4(9) . . . . ?
C1 C4 C17 C12 176.9(5) . . . . ?
C1 C4 C17 C16 -5.2(8) . . . . ?
C1 C4 C5 C6 1.8(9) . . . . ?
C1 C4 C5 C10 178.9(5) . . . . ?
N6 N5 C34 C33 -178.6(7) . . . . ?
N6 N5 C34 C35 -0.2(8) . . . . ?
N6 C36 C35 C34 -0.4(9) . . . . ?
C4 C17 C12 C11 3.9(9) . . . . ?
C4 C17 C12 C13 179.4(5) . . . . ?
C4 C17 C16 C15 -177.5(6) . . . . ?
C26 N2 B1 N4 -123.9(6) . . . . ?
C26 N2 B1 N6 115.9(6) . . . . ?
C28 C29 C30 C31 178.7(6) . . . . ?
C24 N1 N2 C26 1.1(6) . . . . ?
C24 N1 N2 B1 179.0(5) . . . . ?
C17 C4 C5 C6 -177.8(6) . . . . ?
C17 C4 C5 C10 -0.7(9) . . . . ?
C17 C12 C11 C10 0.1(9) . . . . ?
C17 C12 C11 C18 178.6(6) . . . . ?
C17 C12 C13 C14 -2.4(10) . . . . ?
C17 C16 C15 C14 -1.2(10) . . . . ?
C6 C7 C8 C9 1.2(12) . . . . ?
C29 N3 N4 C31 0.8(6) . . . . ?
C29 N3 N4 B1 -179.0(5) . . . . ?
C10 C9 C8 C7 0.6(12) . . . . ?
C5 C4 C17 C12 -3.6(8) . . . . ?
C5 C4 C17 C16 174.3(5) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C5 C10 C11 C12 -4.3(9) . . . . ?
C5 C10 C11 C18 177.2(6) . . . . ?
C5 C10 C9 C8 -2.1(11) . . . . ?
C31 N4 B1 N2 117.6(7) . . . . ?
C31 N4 B1 N6 -122.3(7) . . . . ?
C12 C17 C16 C15 0.4(9) . . . . ?
C16 C17 C12 C11 -174.1(5) . . . . ?
C16 C17 C12 C13 1.4(8) . . . . ?
C11 C10 C5 C4 4.7(9) . . . . ?
C11 C10 C5 C6 -178.1(6) . . . . ?
C11 C10 C9 C8 177.8(7) . . . . ?
C11 C12 C13 C14 173.0(6) . . . . ?
C23 C24 C25 C26 -179.1(6) . . . . ?
C7 C6 C5 C4 177.1(6) . . . . ?
C7 C6 C5 C10 -0.1(10) . . . . ?
B1 N2 C26 C25 -178.4(6) . . . . ?
B1 N2 C26 C27 1.5(10) . . . . ?
B1 N4 C31 C30 179.7(6) . . . . ?
B1 N4 C31 C32 -0.8(11) . . . . ?
B1 N6 C36 C35 176.7(7) . . . . ?
B1 N6 C36 C37 -1.5(11) . . . . ?
C13 C12 C11 C10 -175.3(6) . . . . ?
C13 C12 C11 C18 3.2(9) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C27 C26 C25 C24 -179.8(6) . . . . ?
C19 C20 C21 C22 -178.1(7) . . . 3_675 ?
C19 C20 C22 C21 178.0(7) . . . 3_675 ?
C21 C20 C22 C21 1.1(13) . . . 3_675 ?
C15 C14 C13 C12 1.6(10) . . . . ?
C34 N5 N6 B1 -177.0(6) . . . . ?
C34 N5 N6 C36 -0.1(7) . . . . ?
C22 C20 C21 C22 -1.1(14) . . . 3_675 ?
C9 C10 C5 C4 -175.4(6) . . . . ?
C9 C10 C5 C6 1.8(9) . . . . ?
C9 C10 C11 C12 175.7(6) . . . . ?
C9 C10 C11 C18 -2.8(10) . . . . ?
C36 N6 B1 N2 -115.4(7) . . . . ?
C36 N6 B1 N4 125.0(7) . . . . ?
C33 C34 C35 C36 178.7(8) . . . . ?
C32 C31 C30 C29 179.9(7) . . . . ?
C37 C36 C35 C34 177.6(8) . . . . ?

_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 0.500 -0.143 -0.717 574.6 104.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_ins_header                      
;
TITL BF125D2a_scale in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 0.71073  22.717998   9.413102  18.474442  90.0000 112.9821  90.0000
ZERR    2.00   0.001641   0.000410   0.001585   0.0000   0.0097   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H B N O W
UNIT 148.00 120.00 4.00 24.00 8.00 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 1.260
_oxdiff_exptl_absorpt_empirical_full_min 0.786


#===END
