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

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1968076'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 B N8 O2 W'
_chemical_formula_sum            'C28 H29 B N8 O2 W'
_chemical_formula_weight         704.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.7913(3)
_cell_length_b                   19.8212(7)
_cell_length_c                   22.1761(9)
_cell_angle_alpha                112.852(4)
_cell_angle_beta                 94.189(3)
_cell_angle_gamma                98.719(3)
_cell_volume                     4275.0(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      4.4110
_cell_measurement_theta_max      70.6930

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    7.841
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            24097
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.904
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14957
_reflns_number_gt                11478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14957
_refine_ls_number_parameters     1111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W100 W 0.25195(2) 0.22380(2) -0.02671(2) 0.02891(6) Uani 1 1 d . . . . .
W1 W 0.39790(3) 0.77188(2) 0.69789(2) 0.02917(6) Uani 1 1 d . . . . .
W200 W 0.92453(3) 0.77654(2) 0.39309(2) 0.02998(7) Uani 1 1 d . . . . .
N204 N 1.0340(5) 0.8270(3) 0.3352(2) 0.0294(11) Uani 1 1 d . . . . .
N202 N 1.0992(5) 0.7317(3) 0.3993(3) 0.0318(11) Uani 1 1 d . . . . .
N200 N 1.0350(4) 0.8823(3) 0.4792(2) 0.0296(11) Uani 1 1 d . . . . .
N205 N 1.1605(4) 0.8588(3) 0.3575(2) 0.0278(10) Uani 1 1 d . . . . .
N5 N 0.2164(5) 0.8083(3) 0.6870(2) 0.0301(11) Uani 1 1 d . . . . .
N201 N 1.1618(4) 0.9016(3) 0.4796(2) 0.0276(10) Uani 1 1 d . . . . .
N3 N 0.2839(5) 0.7103(3) 0.7467(2) 0.0319(11) Uani 1 1 d . . . . .
N104 N 0.4376(4) 0.1904(3) -0.0193(3) 0.0339(12) Uani 1 1 d . . . . .
N2 N 0.3165(5) 0.8795(3) 0.8320(2) 0.0332(12) Uani 1 1 d . . . . .
N100 N 0.2153(5) 0.1203(3) -0.1244(3) 0.0317(11) Uani 1 1 d . . . . .
N102 N 0.3487(5) 0.2770(3) -0.0870(3) 0.0329(11) Uani 1 1 d . . . . .
N105 N 0.5004(4) 0.1681(3) -0.0735(3) 0.0348(12) Uani 1 1 d . . . . .
N103 N 0.4207(5) 0.2392(3) -0.1329(3) 0.0337(12) Uani 1 1 d . . . . .
N7 N 0.3128(5) 0.5816(3) 0.5276(3) 0.0338(11) Uani 1 1 d . . . . .
N1 N 0.4222(5) 0.8671(3) 0.8009(2) 0.0325(12) Uani 1 1 d . . . . .
N6 N 0.1412(4) 0.8214(3) 0.7363(3) 0.0318(11) Uani 1 1 d . . . . .
N203 N 1.2160(5) 0.7774(3) 0.4139(2) 0.0311(11) Uani 1 1 d . . . . .
N101 N 0.3116(5) 0.1070(3) -0.1620(3) 0.0306(11) Uani 1 1 d . . . . .
N206 N 0.7477(5) 0.5815(3) 0.2356(3) 0.0342(12) Uani 1 1 d . . . . .
O200 O 0.6839(4) 0.8419(3) 0.3770(3) 0.0598(16) Uani 1 1 d . . . . .
O100 O -0.0105(4) 0.2662(3) -0.0483(3) 0.0566(14) Uani 1 1 d . . . . .
N4 N 0.2100(5) 0.7444(3) 0.7927(3) 0.0332(12) Uani 1 1 d . . . . .
N207 N 0.5876(5) 0.4188(3) 0.0931(3) 0.0444(14) Uani 1 1 d . . . . .
O2 O 0.6514(5) 0.7226(4) 0.7261(3) 0.0587(15) Uani 1 1 d . . . . .
O1 O 0.5562(6) 0.8731(3) 0.6399(3) 0.0638(17) Uani 1 1 d . . . . .
N00T N 0.2053(5) 0.4194(3) 0.1127(3) 0.0377(13) Uani 1 1 d . . . . .
O201 O 0.7920(6) 0.7215(4) 0.4909(3) 0.0646(17) Uani 1 1 d . . . . .
C8 C 0.3204(6) 0.5271(4) 0.4696(3) 0.0335(13) Uani 1 1 d . . . . .
C126 C 0.2711(6) 0.0440(4) -0.2170(3) 0.0343(14) Uani 1 1 d . . . . .
C215 C 1.1182(6) 0.9794(4) 0.5742(3) 0.0354(14) Uani 1 1 d . . . . .
H215 H 1.125199 1.017803 0.615912 0.042 Uiso 1 1 calc R U . . .
C216 C 1.2150(6) 0.9592(4) 0.5370(3) 0.0354(14) Uani 1 1 d . . . . .
C226 C 1.2045(6) 0.8879(4) 0.3155(3) 0.0342(14) Uani 1 1 d . . . . .
O101 O 0.1201(6) 0.1348(3) 0.0485(3) 0.0651(17) Uani 1 1 d . . . . .
C1 C 0.3969(5) 0.6972(3) 0.6172(3) 0.0294(12) Uani 1 1 d . . . . .
C125 C 0.1472(6) 0.0170(4) -0.2153(3) 0.0379(15) Uani 1 1 d . . . . .
H125 H 0.094490 -0.025501 -0.246985 0.045 Uiso 1 1 calc R U . . .
N013 N 0.1226(6) 0.5895(4) 0.2231(3) 0.0513(16) Uani 1 1 d . . . . .
C213 C 0.8748(6) 0.9291(4) 0.5529(3) 0.0388(15) Uani 1 1 d . . . . .
H21A H 0.827236 0.947456 0.526290 0.058 Uiso 1 1 calc R U . . .
H21B H 0.878019 0.960549 0.598804 0.058 Uiso 1 1 calc R U . . .
H21C H 0.834607 0.879061 0.544431 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4983(6) 0.8377(4) 0.6610(3) 0.0411(16) Uani 1 1 d . . . . .
C214 C 1.0079(6) 0.9297(4) 0.5358(3) 0.0343(14) Uani 1 1 d . . . . .
C26 C 0.0299(6) 0.8221(4) 0.6485(3) 0.0415(16) Uani 1 1 d . . . . .
H26 H -0.034487 0.825437 0.620137 0.050 Uiso 1 1 calc R U . . .
C203 C 0.7198(6) 0.6325(4) 0.2907(3) 0.0386(15) Uani 1 1 d . . . . .
C6 C 0.5302(7) 0.5855(4) 0.4672(4) 0.0425(16) Uani 1 1 d . . . . .
H6 H 0.602426 0.586404 0.446897 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4117(6) 0.6390(3) 0.5557(3) 0.0312(13) Uani 1 1 d . . . . .
C222 C 1.3056(6) 0.7388(4) 0.4195(3) 0.0398(15) Uani 1 1 d . . . . .
C9 C 0.2043(6) 0.4670(4) 0.4416(3) 0.0386(15) Uani 1 1 d . . . . .
C219 C 1.1168(6) 0.6647(4) 0.3939(3) 0.0365(14) Uani 1 1 d . . . . .
C103 C 0.2473(6) 0.3588(4) 0.1136(3) 0.0359(14) Uani 1 1 d . . . . .
C100 C 0.2630(6) 0.3027(4) 0.0517(3) 0.0333(13) Uani 1 1 d . . . . .
C7 C 0.4276(7) 0.5270(4) 0.4380(3) 0.0409(15) Uani 1 1 d . . . . .
H7 H 0.430101 0.488045 0.397837 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5243(6) 0.6429(4) 0.5270(3) 0.0381(15) Uani 1 1 d . . . . .
H5 H 0.592118 0.682735 0.547653 0.046 Uiso 1 1 calc R U . . .
C208 C 0.6850(6) 0.4706(4) 0.1345(3) 0.0349(14) Uani 1 1 d . . . . .
C225 C 1.1071(6) 0.8742(4) 0.2667(3) 0.0366(14) Uani 1 1 d . . . . .
H225 H 1.110157 0.888146 0.231294 0.044 Uiso 1 1 calc R U . . .
C201 C 0.7757(6) 0.8218(4) 0.3863(4) 0.0418(16) Uani 1 1 d . . . . .
C16 C 0.4780(6) 0.9684(4) 0.8957(3) 0.0413(16) Uani 1 1 d . . . . .
H16 H 0.526564 1.010019 0.930438 0.050 Uiso 1 1 calc R U . . .
C224 C 1.0027(6) 0.8353(4) 0.2805(3) 0.0330(13) Uani 1 1 d . . . . .
C3 C 0.5593(6) 0.7419(4) 0.7177(3) 0.0430(17) Uani 1 1 d . . . . .
C217 C 1.3542(6) 0.9909(4) 0.5531(3) 0.0472(18) Uani 1 1 d . . . . .
H21D H 1.399794 0.952316 0.551328 0.071 Uiso 1 1 calc R U . . .
H21E H 1.372411 1.030152 0.596789 0.071 Uiso 1 1 calc R U . . .
H21F H 1.379720 1.010579 0.521680 0.071 Uiso 1 1 calc R U . . .
C220 C 1.2465(7) 0.6667(4) 0.4061(3) 0.0428(16) Uani 1 1 d . . . . .
H220 H 1.284980 0.627456 0.405317 0.051 Uiso 1 1 calc R U . . .
C25 C 0.1489(6) 0.8093(4) 0.6347(3) 0.0372(14) Uani 1 1 d . . . . .
C115 C 0.4387(7) 0.3529(5) -0.1298(4) 0.054(2) Uani 1 1 d . . . . .
H115 H 0.461507 0.394981 -0.138501 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3508(6) 0.9412(4) 0.8893(3) 0.0376(15) Uani 1 1 d . . . . .
C207 C 0.6517(6) 0.5247(4) 0.1958(3) 0.0364(14) Uani 1 1 d . . . . .
N8 N 0.1856(7) 0.4325(4) 0.3761(3) 0.0604(19) Uani 1 1 d . . . . .
C209 C 0.8081(6) 0.4747(4) 0.1207(3) 0.0415(16) Uani 1 1 d . . . . .
H209 H 0.872236 0.513072 0.149641 0.050 Uiso 1 1 calc R U . . .
C101 C 0.0839(6) 0.2495(4) -0.0426(3) 0.0391(15) Uani 1 1 d . . . . .
C15 C 0.5195(6) 0.9209(4) 0.8396(4) 0.0403(16) Uani 1 1 d . . . . .
C227 C 1.3389(6) 0.9278(4) 0.3252(4) 0.0495(19) Uani 1 1 d . . . . .
H22A H 1.354564 0.972515 0.365151 0.074 Uiso 1 1 calc R U . . .
H22B H 1.352868 0.940392 0.288327 0.074 Uiso 1 1 calc R U . . .
H22C H 1.395391 0.895887 0.328534 0.074 Uiso 1 1 calc R U . . .
C124 C 0.1168(6) 0.0655(4) -0.1572(3) 0.0359(14) Uani 1 1 d . . . . .
C107 C 0.1861(6) 0.4728(4) 0.1700(3) 0.0380(15) Uani 1 1 d . . . . .
C27 C 0.0254(6) 0.8290(4) 0.7126(3) 0.0400(15) Uani 1 1 d . . . . .
C200 C 0.8207(5) 0.6934(4) 0.3314(3) 0.0337(14) Uani 1 1 d . . . . .
C108 C 0.1473(6) 0.5389(4) 0.1669(3) 0.0389(15) Uani 1 1 d . . . . .
C223 C 0.8707(6) 0.8063(4) 0.2421(3) 0.0464(17) Uani 1 1 d . . . . .
H22D H 0.842704 0.755503 0.236101 0.070 Uiso 1 1 calc R U . . .
H22E H 0.871196 0.808765 0.199752 0.070 Uiso 1 1 calc R U . . .
H22F H 0.814155 0.836355 0.266193 0.070 Uiso 1 1 calc R U . . .
C114 C 0.3609(7) 0.3457(4) -0.0851(4) 0.0426(16) Uani 1 1 d . . . . .
B100 B 0.4406(6) 0.1624(4) -0.1396(4) 0.0362(17) Uani 1 1 d . . . . .
C109 C 0.1335(7) 0.5480(4) 0.1076(4) 0.0451(17) Uani 1 1 d . . . . .
H109 H 0.152392 0.512774 0.069050 0.054 Uiso 1 1 calc R U . . .
C202 C 0.8428(6) 0.7412(4) 0.4562(4) 0.0432(17) Uani 1 1 d . . . . .
C106 C 0.2048(7) 0.4654(4) 0.2299(3) 0.0450(17) Uani 1 1 d . . . . .
H106 H 0.188536 0.501595 0.268548 0.054 Uiso 1 1 calc R U . . .
C116 C 0.4759(6) 0.2855(4) -0.1590(4) 0.0426(16) Uani 1 1 d . . . . .
C102 C 0.1680(6) 0.1659(4) 0.0198(4) 0.0428(16) Uani 1 1 d . . . . .
C21 C 0.1878(7) 0.6274(4) 0.7814(4) 0.0473(18) Uani 1 1 d . . . . .
H21 H 0.162463 0.583310 0.786697 0.057 Uiso 1 1 calc R U . . .
C221 C 1.4430(6) 0.7736(4) 0.4392(4) 0.0512(19) Uani 1 1 d . . . . .
H22G H 1.471277 0.792168 0.407521 0.077 Uiso 1 1 calc R U . . .
H22H H 1.490501 0.736906 0.440716 0.077 Uiso 1 1 calc R U . . .
H22I H 1.455536 0.814040 0.482086 0.077 Uiso 1 1 calc R U . . .
C212 C 0.6168(8) 0.3693(4) 0.0376(4) 0.057(2) Uani 1 1 d . . . . .
H212 H 0.550540 0.333511 0.007783 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6512(6) 0.9236(5) 0.8219(4) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.670475 0.874471 0.807016 0.083 Uiso 1 1 calc R U . . .
H14B H 0.710636 0.956845 0.860104 0.083 Uiso 1 1 calc R U . . .
H14C H 0.656797 0.941155 0.787323 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2694(7) 0.6391(4) 0.7400(4) 0.0399(15) Uani 1 1 d . . . . .
C206 C 0.5300(7) 0.5178(4) 0.2120(4) 0.0476(18) Uani 1 1 d . . . . .
H206 H 0.466925 0.477849 0.184344 0.057 Uiso 1 1 calc R U . . .
C120 C 0.6272(7) 0.1750(4) 0.0115(4) 0.054(2) Uani 1 1 d . . . . .
H120 H 0.696600 0.172730 0.037649 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1248(7) 0.4517(4) 0.4810(4) 0.0507(19) Uani 1 1 d . . . . .
H10 H 0.145341 0.475410 0.526739 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0117(8) 0.4000(5) 0.4523(4) 0.059(2) Uani 1 1 d . . . . .
H11 H -0.044919 0.388446 0.478124 0.071 Uiso 1 1 calc R U . . .
C105 C 0.2478(7) 0.4036(4) 0.2311(3) 0.0466(17) Uani 1 1 d . . . . .
H105 H 0.262775 0.398463 0.270793 0.056 Uiso 1 1 calc R U . . .
C121 C 0.6168(6) 0.1590(4) -0.0541(4) 0.0478(18) Uani 1 1 d . . . . .
C123 C -0.0059(6) 0.0602(4) -0.1297(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.003597 0.042685 -0.095257 0.075 Uiso 1 1 calc R U . . .
H12B H -0.071605 0.026001 -0.164326 0.075 Uiso 1 1 calc R U . . .
H12C H -0.028038 0.108598 -0.112076 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2003(7) 0.7952(4) 0.5708(3) 0.0468(17) Uani 1 1 d . . . . .
H24A H 0.274456 0.832489 0.578111 0.070 Uiso 1 1 calc R U . . .
H24B H 0.137302 0.797291 0.539065 0.070 Uiso 1 1 calc R U . . .
H24C H 0.222234 0.746683 0.554317 0.070 Uiso 1 1 calc R U . . .
C127 C 0.3525(7) 0.0114(4) -0.2681(3) 0.0484(18) Uani 1 1 d . . . . .
H12D H 0.387003 0.048082 -0.283824 0.073 Uiso 1 1 calc R U . . .
H12E H 0.302544 -0.031219 -0.304383 0.073 Uiso 1 1 calc R U . . .
H12F H 0.420317 -0.003655 -0.249118 0.073 Uiso 1 1 calc R U . . .
C119 C 0.5152(6) 0.1953(4) 0.0326(4) 0.0427(16) Uani 1 1 d . . . . .
C22 C 0.1517(6) 0.6941(4) 0.8132(3) 0.0415(17) Uani 1 1 d . . . . .
C28 C -0.0781(6) 0.8422(5) 0.7540(4) 0.052(2) Uani 1 1 d . . . . .
H28A H -0.103666 0.799764 0.764145 0.078 Uiso 1 1 calc R U . . .
H28B H -0.149049 0.849682 0.730189 0.078 Uiso 1 1 calc R U . . .
H28C H -0.048500 0.885791 0.794254 0.078 Uiso 1 1 calc R U . . .
C218 C 1.0102(7) 0.5989(4) 0.3755(4) 0.0508(19) Uani 1 1 d . . . . .
H21G H 0.946778 0.612687 0.403723 0.076 Uiso 1 1 calc R U . . .
H21H H 1.042116 0.558531 0.380660 0.076 Uiso 1 1 calc R U . . .
H21I H 0.973574 0.583463 0.330295 0.076 Uiso 1 1 calc R U . . .
C112 C 0.0850(8) 0.6493(5) 0.2217(4) 0.059(2) Uani 1 1 d . . . . .
H112 H 0.070583 0.684946 0.261220 0.070 Uiso 1 1 calc R U . . .
B200 B 1.2279(6) 0.8579(4) 0.4207(3) 0.0304(14) Uani 1 1 d . . . . .
C104 C 0.2685(6) 0.3493(4) 0.1723(3) 0.0445(16) Uani 1 1 d . . . . .
H104 H 0.296210 0.307061 0.172123 0.053 Uiso 1 1 calc R U . . .
B1 B 0.1907(6) 0.8238(4) 0.8036(3) 0.0322(15) Uani 1 1 d . . . . .
C113 C 0.2965(8) 0.4030(5) -0.0398(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.206471 0.385353 -0.049881 0.091 Uiso 1 1 calc R U . . .
H11B H 0.317469 0.448702 -0.045711 0.091 Uiso 1 1 calc R U . . .
H11C H 0.324363 0.411838 0.005177 0.091 Uiso 1 1 calc R U . . .
C118 C 0.4822(7) 0.2225(5) 0.1011(4) 0.055(2) Uani 1 1 d . . . . .
H11D H 0.480952 0.274798 0.116850 0.082 Uiso 1 1 calc R U . . .
H11E H 0.544338 0.214510 0.129594 0.082 Uiso 1 1 calc R U . . .
H11F H 0.400244 0.195576 0.100845 0.082 Uiso 1 1 calc R U . . .
C12 C -0.0135(8) 0.3663(5) 0.3836(4) 0.060(2) Uani 1 1 d . . . . .
H12 H -0.089640 0.333532 0.362182 0.072 Uiso 1 1 calc R U . . .
C204 C 0.5996(6) 0.6287(4) 0.3096(4) 0.050(2) Uani 1 1 d . . . . .
H204 H 0.584440 0.664858 0.348706 0.060 Uiso 1 1 calc R U . . .
C210 C 0.8350(7) 0.4221(4) 0.0644(4) 0.0485(18) Uani 1 1 d . . . . .
H210 H 0.917668 0.422932 0.055067 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2587(7) 0.9715(4) 0.9363(3) 0.0475(18) Uani 1 1 d . . . . .
H18A H 0.198268 0.989875 0.915774 0.071 Uiso 1 1 calc R U . . .
H18B H 0.304049 1.011440 0.976044 0.071 Uiso 1 1 calc R U . . .
H18C H 0.215207 0.932427 0.946819 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0747(8) 0.3823(5) 0.3493(4) 0.065(3) Uani 1 1 d . . . . .
H13 H 0.059071 0.357045 0.303468 0.078 Uiso 1 1 calc R U . . .
C211 C 0.7358(8) 0.3673(5) 0.0213(4) 0.057(2) Uani 1 1 d . . . . .
H211 H 0.750236 0.330377 -0.017417 0.068 Uiso 1 1 calc R U . . .
C23 C 0.0633(7) 0.7135(5) 0.8645(4) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.111478 0.744975 0.907062 0.080 Uiso 1 1 calc R U . . .
H23B H 0.018940 0.668543 0.866083 0.080 Uiso 1 1 calc R U . . .
H23C H 0.003393 0.739326 0.853096 0.080 Uiso 1 1 calc R U . . .
C122 C 0.7085(6) 0.1363(5) -0.1014(5) 0.068(3) Uani 1 1 d . . . . .
H12G H 0.670124 0.090332 -0.138022 0.102 Uiso 1 1 calc R U . . .
H12H H 0.782577 0.129313 -0.079576 0.102 Uiso 1 1 calc R U . . .
H12I H 0.731993 0.174423 -0.117263 0.102 Uiso 1 1 calc R U . . .
C19 C 0.3348(8) 0.5834(4) 0.6933(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.308616 0.577224 0.648851 0.082 Uiso 1 1 calc R U . . .
H19B H 0.312761 0.536314 0.696696 0.082 Uiso 1 1 calc R U . . .
H19C H 0.424832 0.600806 0.704388 0.082 Uiso 1 1 calc R U . . .
C111 C 0.0661(8) 0.6619(5) 0.1659(4) 0.058(2) Uani 1 1 d . . . . .
H111 H 0.036953 0.704279 0.167325 0.070 Uiso 1 1 calc R U . . .
C110 C 0.0912(8) 0.6104(5) 0.1069(4) 0.057(2) Uani 1 1 d . . . . .
H110 H 0.079886 0.617473 0.067967 0.068 Uiso 1 1 calc R U . . .
C205 C 0.5029(7) 0.5703(5) 0.2695(4) 0.059(2) Uani 1 1 d . . . . .
H205 H 0.421702 0.566575 0.280997 0.071 Uiso 1 1 calc R U . . .
C117 C 0.5601(8) 0.2620(5) -0.2119(5) 0.064(3) Uani 1 1 d . . . . .
H11G H 0.631449 0.247054 -0.195720 0.096 Uiso 1 1 calc R U . . .
H11H H 0.589452 0.303186 -0.223285 0.096 Uiso 1 1 calc R U . . .
H11I H 0.513029 0.220944 -0.250417 0.096 Uiso 1 1 calc R U . . .
H1 H 0.109(6) 0.843(4) 0.841(3) 0.032(18) Uiso 1 1 d . . . . .
H100 H 0.505(6) 0.142(4) -0.180(3) 0.04(2) Uiso 1 1 d . . . . .
H200 H 1.323(6) 0.884(4) 0.423(3) 0.04(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
W100 C100 1.812(6) . ?
W100 C102 1.985(8) . ?
W100 C101 1.999(7) . ?
W100 N104 2.217(5) . ?
W100 N102 2.225(5) . ?
W100 N100 2.288(5) . ?
W1 C1 1.824(6) . ?
W1 C3 1.996(8) . ?
W1 C2 2.019(7) . ?
W1 N5 2.216(5) . ?
W1 N3 2.222(5) . ?
W1 N1 2.293(5) . ?
W200 C200 1.819(6) . ?
W200 C201 1.978(7) . ?
W200 C202 1.996(8) . ?
W200 N204 2.214(5) . ?
W200 N202 2.220(5) . ?
W200 N200 2.293(5) . ?
N204 C224 1.314(8) . ?
N204 N205 1.380(7) . ?
N202 C219 1.330(9) . ?
N202 N203 1.371(7) . ?
N200 C214 1.329(8) . ?
N200 N201 1.363(7) . ?
N205 C226 1.353(8) . ?
N205 B200 1.538(9) . ?
N5 C25 1.332(9) . ?
N5 N6 1.375(7) . ?
N201 C216 1.349(8) . ?
N201 B200 1.552(8) . ?
N3 C20 1.345(9) . ?
N3 N4 1.371(7) . ?
N104 C119 1.335(9) . ?
N104 N105 1.377(7) . ?
N2 C17 1.354(8) . ?
N2 N1 1.381(7) . ?
N2 B1 1.530(8) . ?
N100 C124 1.328(8) . ?
N100 N101 1.372(7) . ?
N102 C114 1.333(9) . ?
N102 N103 1.379(7) . ?
N105 C121 1.359(9) . ?
N105 B100 1.513(10) . ?
N103 C116 1.353(9) . ?
N103 B100 1.521(10) . ?
N7 C8 1.339(8) . ?
N7 C4 1.343(8) . ?
N1 C15 1.340(8) . ?
N6 C27 1.371(9) . ?
N6 B1 1.529(9) . ?
N203 C222 1.348(9) . ?
N203 B200 1.529(9) . ?
N101 C126 1.346(8) . ?
N101 B100 1.549(8) . ?
N206 C203 1.338(8) . ?
N206 C207 1.364(8) . ?
O200 C201 1.157(9) . ?
O100 C101 1.133(9) . ?
N4 C22 1.341(9) . ?
N4 B1 1.547(10) . ?
N207 C212 1.337(10) . ?
N207 C208 1.342(8) . ?
O2 C3 1.147(9) . ?
O1 C2 1.125(9) . ?
N00T C103 1.353(9) . ?
N00T C107 1.355(8) . ?
O201 C202 1.128(9) . ?
C8 C7 1.396(9) . ?
C8 C9 1.494(9) . ?
C126 C125 1.372(9) . ?
C126 C127 1.491(8) . ?
C215 C216 1.390(9) . ?
C215 C214 1.399(9) . ?
C215 H215 0.9300 . ?
C216 C217 1.496(9) . ?
C226 C225 1.366(9) . ?
C226 C227 1.499(8) . ?
O101 C102 1.145(9) . ?
C1 C4 1.443(8) . ?
C125 C124 1.372(9) . ?
C125 H125 0.9300 . ?
N013 C112 1.320(11) . ?
N013 C108 1.337(8) . ?
C213 C214 1.512(8) . ?
C213 H21A 0.9600 . ?
C213 H21B 0.9600 . ?
C213 H21C 0.9600 . ?
C26 C25 1.379(9) . ?
C26 C27 1.381(10) . ?
C26 H26 0.9300 . ?
C203 C204 1.393(9) . ?
C203 C200 1.439(8) . ?
C6 C7 1.383(10) . ?
C6 C5 1.384(9) . ?
C6 H6 0.9300 . ?
C4 C5 1.418(8) . ?
C222 C220 1.380(10) . ?
C222 C221 1.491(10) . ?
C9 N8 1.327(9) . ?
C9 C10 1.351(10) . ?
C219 C220 1.398(10) . ?
C219 C218 1.501(9) . ?
C103 C104 1.393(10) . ?
C103 C100 1.434(9) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C208 C209 1.382(9) . ?
C208 C207 1.478(9) . ?
C225 C224 1.387(9) . ?
C225 H225 0.9300 . ?
C16 C17 1.372(9) . ?
C16 C15 1.390(9) . ?
C16 H16 0.9300 . ?
C224 C223 1.509(9) . ?
C217 H21D 0.9600 . ?
C217 H21E 0.9600 . ?
C217 H21F 0.9600 . ?
C220 H220 0.9300 . ?
C25 C24 1.500(9) . ?
C115 C116 1.375(11) . ?
C115 C114 1.380(10) . ?
C115 H115 0.9300 . ?
C17 C18 1.510(9) . ?
C207 C206 1.388(9) . ?
N8 C13 1.361(10) . ?
C209 C210 1.366(10) . ?
C209 H209 0.9300 . ?
C15 C14 1.501(8) . ?
C227 H22A 0.9600 . ?
C227 H22B 0.9600 . ?
C227 H22C 0.9600 . ?
C124 C123 1.504(8) . ?
C107 C106 1.394(11) . ?
C107 C108 1.460(11) . ?
C27 C28 1.486(9) . ?
C108 C109 1.396(11) . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C114 C113 1.495(10) . ?
B100 H100 1.15(6) . ?
C109 C110 1.385(12) . ?
C109 H109 0.9300 . ?
C106 C105 1.382(11) . ?
C106 H106 0.9300 . ?
C116 C117 1.510(9) . ?
C21 C22 1.367(11) . ?
C21 C20 1.376(10) . ?
C21 H21 0.9300 . ?
C221 H22G 0.9600 . ?
C221 H22H 0.9600 . ?
C221 H22I 0.9600 . ?
C212 C211 1.361(11) . ?
C212 H212 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 C19 1.498(10) . ?
C206 C205 1.383(10) . ?
C206 H206 0.9300 . ?
C120 C121 1.356(12) . ?
C120 C119 1.387(10) . ?
C120 H120 0.9300 . ?
C10 C11 1.396(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9300 . ?
C105 C104 1.391(10) . ?
C105 H105 0.9300 . ?
C121 C122 1.484(10) . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C127 H12D 0.9600 . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C119 C118 1.491(10) . ?
C22 C23 1.511(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C218 H21G 0.9600 . ?
C218 H21H 0.9600 . ?
C218 H21I 0.9600 . ?
C112 C111 1.362(13) . ?
C112 H112 0.9300 . ?
B200 H200 1.07(6) . ?
C104 H104 0.9300 . ?
B1 H1 1.26(6) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C12 C13 1.338(12) . ?
C12 H12 0.9300 . ?
C204 C205 1.384(10) . ?
C204 H204 0.9300 . ?
C210 C211 1.389(10) . ?
C210 H210 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13 0.9300 . ?
C211 H211 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C122 H12G 0.9600 . ?
C122 H12H 0.9600 . ?
C122 H12I 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C111 C110 1.388(10) . ?
C111 H111 0.9300 . ?
C110 H110 0.9300 . ?
C205 H205 0.9300 . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 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
C100 W100 C102 83.9(3) . . ?
C100 W100 C101 82.2(3) . . ?
C102 W100 C101 87.1(3) . . ?
C100 W100 N104 102.7(2) . . ?
C102 W100 N104 95.6(2) . . ?
C101 W100 N104 174.6(2) . . ?
C100 W100 N102 102.0(2) . . ?
C102 W100 N102 173.8(2) . . ?
C101 W100 N102 95.4(2) . . ?
N104 W100 N102 81.5(2) . . ?
C100 W100 N100 173.7(2) . . ?
C102 W100 N100 91.6(2) . . ?
C101 W100 N100 93.1(2) . . ?
N104 W100 N100 82.21(19) . . ?
N102 W100 N100 82.57(19) . . ?
C1 W1 C3 81.6(3) . . ?
C1 W1 C2 84.7(3) . . ?
C3 W1 C2 87.7(3) . . ?
C1 W1 N5 103.6(2) . . ?
C3 W1 N5 173.9(2) . . ?
C2 W1 N5 95.9(2) . . ?
C1 W1 N3 101.1(2) . . ?
C3 W1 N3 94.8(3) . . ?
C2 W1 N3 174.0(2) . . ?
N5 W1 N3 81.16(19) . . ?
C1 W1 N1 173.9(2) . . ?
C3 W1 N1 92.9(2) . . ?
C2 W1 N1 92.6(2) . . ?
N5 W1 N1 82.11(19) . . ?
N3 W1 N1 81.88(19) . . ?
C200 W200 C201 82.2(3) . . ?
C200 W200 C202 83.1(3) . . ?
C201 W200 C202 87.7(3) . . ?
C200 W200 N204 104.8(2) . . ?
C201 W200 N204 94.7(2) . . ?
C202 W200 N204 172.0(2) . . ?
C200 W200 N202 100.0(2) . . ?
C201 W200 N202 176.2(2) . . ?
C202 W200 N202 95.6(3) . . ?
N204 W200 N202 81.78(19) . . ?
C200 W200 N200 172.6(2) . . ?
C201 W200 N200 93.5(2) . . ?
C202 W200 N200 90.8(2) . . ?
N204 W200 N200 81.52(18) . . ?
N202 W200 N200 84.59(19) . . ?
C224 N204 N205 108.0(5) . . ?
C224 N204 W200 132.7(4) . . ?
N205 N204 W200 119.3(4) . . ?
C219 N202 N203 107.8(5) . . ?
C219 N202 W200 131.9(5) . . ?
N203 N202 W200 120.3(4) . . ?
C214 N200 N201 106.7(5) . . ?
C214 N200 W200 135.0(4) . . ?
N201 N200 W200 118.0(4) . . ?
C226 N205 N204 108.1(5) . . ?
C226 N205 B200 130.6(5) . . ?
N204 N205 B200 121.4(5) . . ?
C25 N5 N6 107.2(5) . . ?
C25 N5 W1 131.4(4) . . ?
N6 N5 W1 120.3(4) . . ?
C216 N201 N200 110.5(5) . . ?
C216 N201 B200 128.2(5) . . ?
N200 N201 B200 121.2(5) . . ?
C20 N3 N4 106.8(5) . . ?
C20 N3 W1 131.6(4) . . ?
N4 N3 W1 121.6(4) . . ?
C119 N104 N105 107.5(5) . . ?
C119 N104 W100 131.7(5) . . ?
N105 N104 W100 120.3(4) . . ?
C17 N2 N1 108.5(5) . . ?
C17 N2 B1 130.8(5) . . ?
N1 N2 B1 120.5(5) . . ?
C124 N100 N101 106.5(5) . . ?
C124 N100 W100 135.0(4) . . ?
N101 N100 W100 118.5(4) . . ?
C114 N102 N103 107.3(5) . . ?
C114 N102 W100 131.9(5) . . ?
N103 N102 W100 120.6(4) . . ?
C121 N105 N104 108.5(6) . . ?
C121 N105 B100 130.9(6) . . ?
N104 N105 B100 120.4(5) . . ?
C116 N103 N102 108.7(6) . . ?
C116 N103 B100 131.0(6) . . ?
N102 N103 B100 119.7(5) . . ?
C8 N7 C4 118.4(5) . . ?
C15 N1 N2 107.1(5) . . ?
C15 N1 W1 134.2(4) . . ?
N2 N1 W1 118.5(4) . . ?
C27 N6 N5 108.7(5) . . ?
C27 N6 B1 130.7(5) . . ?
N5 N6 B1 120.6(5) . . ?
C222 N203 N202 108.9(6) . . ?
C222 N203 B200 130.7(6) . . ?
N202 N203 B200 120.4(5) . . ?
C126 N101 N100 109.2(5) . . ?
C126 N101 B100 130.2(5) . . ?
N100 N101 B100 120.5(5) . . ?
C203 N206 C207 117.5(5) . . ?
C22 N4 N3 108.6(6) . . ?
C22 N4 B1 131.6(6) . . ?
N3 N4 B1 119.0(5) . . ?
C212 N207 C208 115.9(6) . . ?
C103 N00T C107 119.7(6) . . ?
N7 C8 C7 122.6(6) . . ?
N7 C8 C9 114.4(5) . . ?
C7 C8 C9 123.1(6) . . ?
N101 C126 C125 107.8(6) . . ?
N101 C126 C127 123.8(6) . . ?
C125 C126 C127 128.4(6) . . ?
C216 C215 C214 105.4(6) . . ?
C216 C215 H215 127.3 . . ?
C214 C215 H215 127.3 . . ?
N201 C216 C215 107.2(6) . . ?
N201 C216 C217 122.9(6) . . ?
C215 C216 C217 129.9(6) . . ?
N205 C226 C225 108.1(5) . . ?
N205 C226 C227 122.4(6) . . ?
C225 C226 C227 129.5(6) . . ?
C4 C1 W1 173.3(5) . . ?
C126 C125 C124 106.1(6) . . ?
C126 C125 H125 126.9 . . ?
C124 C125 H125 126.9 . . ?
C112 N013 C108 118.5(7) . . ?
C214 C213 H21A 109.5 . . ?
C214 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
C214 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
O1 C2 W1 178.3(7) . . ?
N200 C214 C215 110.2(5) . . ?
N200 C214 C213 123.1(6) . . ?
C215 C214 C213 126.7(6) . . ?
C25 C26 C27 106.4(6) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 H26 126.8 . . ?
N206 C203 C204 123.2(6) . . ?
N206 C203 C200 117.1(6) . . ?
C204 C203 C200 119.7(6) . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N7 C4 C5 122.5(6) . . ?
N7 C4 C1 116.1(5) . . ?
C5 C4 C1 121.5(6) . . ?
N203 C222 C220 108.2(6) . . ?
N203 C222 C221 122.6(7) . . ?
C220 C222 C221 129.2(7) . . ?
N8 C9 C10 124.0(7) . . ?
N8 C9 C8 114.6(6) . . ?
C10 C9 C8 121.3(7) . . ?
N202 C219 C220 109.2(6) . . ?
N202 C219 C218 123.2(6) . . ?
C220 C219 C218 127.6(7) . . ?
N00T C103 C104 121.1(6) . . ?
N00T C103 C100 117.9(6) . . ?
C104 C103 C100 120.9(7) . . ?
C103 C100 W100 169.0(5) . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
N207 C208 C209 122.9(7) . . ?
N207 C208 C207 115.4(6) . . ?
C209 C208 C207 121.7(6) . . ?
C226 C225 C224 106.5(6) . . ?
C226 C225 H225 126.7 . . ?
C224 C225 H225 126.7 . . ?
O200 C201 W200 173.4(6) . . ?
C17 C16 C15 105.9(6) . . ?
C17 C16 H16 127.1 . . ?
C15 C16 H16 127.1 . . ?
N204 C224 C225 109.3(6) . . ?
N204 C224 C223 122.3(6) . . ?
C225 C224 C223 128.3(6) . . ?
O2 C3 W1 176.9(7) . . ?
C216 C217 H21D 109.5 . . ?
C216 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C216 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C222 C220 C219 105.8(6) . . ?
C222 C220 H220 127.1 . . ?
C219 C220 H220 127.1 . . ?
N5 C25 C26 110.3(6) . . ?
N5 C25 C24 122.0(6) . . ?
C26 C25 C24 127.7(6) . . ?
C116 C115 C114 106.7(7) . . ?
C116 C115 H115 126.7 . . ?
C114 C115 H115 126.7 . . ?
N2 C17 C16 108.8(6) . . ?
N2 C17 C18 123.0(6) . . ?
C16 C17 C18 128.3(6) . . ?
N206 C207 C206 122.1(6) . . ?
N206 C207 C208 116.1(5) . . ?
C206 C207 C208 121.8(6) . . ?
C9 N8 C13 115.5(7) . . ?
C210 C209 C208 119.5(6) . . ?
C210 C209 H209 120.2 . . ?
C208 C209 H209 120.2 . . ?
O100 C101 W100 176.6(6) . . ?
N1 C15 C16 109.8(6) . . ?
N1 C15 C14 121.8(6) . . ?
C16 C15 C14 128.5(6) . . ?
C226 C227 H22A 109.5 . . ?
C226 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
C226 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
N100 C124 C125 110.4(6) . . ?
N100 C124 C123 121.6(6) . . ?
C125 C124 C123 128.0(6) . . ?
N00T C107 C106 121.2(7) . . ?
N00T C107 C108 117.5(6) . . ?
C106 C107 C108 121.3(6) . . ?
N6 C27 C26 107.3(6) . . ?
N6 C27 C28 121.7(7) . . ?
C26 C27 C28 131.0(7) . . ?
C203 C200 W200 168.7(5) . . ?
N013 C108 C109 121.5(7) . . ?
N013 C108 C107 117.0(7) . . ?
C109 C108 C107 121.6(6) . . ?
C224 C223 H22D 109.5 . . ?
C224 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C224 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
N102 C114 C115 109.5(7) . . ?
N102 C114 C113 122.2(6) . . ?
C115 C114 C113 128.3(7) . . ?
N105 B100 N103 109.1(6) . . ?
N105 B100 N101 110.0(6) . . ?
N103 B100 N101 109.7(5) . . ?
N105 B100 H100 111(4) . . ?
N103 B100 H100 108(4) . . ?
N101 B100 H100 109(3) . . ?
C110 C109 C108 119.1(7) . . ?
C110 C109 H109 120.5 . . ?
C108 C109 H109 120.5 . . ?
O201 C202 W200 177.3(7) . . ?
C105 C106 C107 119.4(7) . . ?
C105 C106 H106 120.3 . . ?
C107 C106 H106 120.3 . . ?
N103 C116 C115 107.8(6) . . ?
N103 C116 C117 123.0(7) . . ?
C115 C116 C117 129.2(7) . . ?
O101 C102 W100 177.6(6) . . ?
C22 C21 C20 105.8(6) . . ?
C22 C21 H21 127.1 . . ?
C20 C21 H21 127.1 . . ?
C222 C221 H22G 109.5 . . ?
C222 C221 H22H 109.5 . . ?
H22G C221 H22H 109.5 . . ?
C222 C221 H22I 109.5 . . ?
H22G C221 H22I 109.5 . . ?
H22H C221 H22I 109.5 . . ?
N207 C212 C211 125.1(7) . . ?
N207 C212 H212 117.4 . . ?
C211 C212 H212 117.4 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C20 C21 109.7(6) . . ?
N3 C20 C19 122.8(6) . . ?
C21 C20 C19 127.4(7) . . ?
C205 C206 C207 119.8(6) . . ?
C205 C206 H206 120.1 . . ?
C207 C206 H206 120.1 . . ?
C121 C120 C119 107.4(7) . . ?
C121 C120 H120 126.3 . . ?
C119 C120 H120 126.3 . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 117.6(7) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C106 C105 C104 119.2(7) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C120 C121 N105 107.9(7) . . ?
C120 C121 C122 130.7(7) . . ?
N105 C121 C122 121.4(8) . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C126 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
N104 C119 C120 108.7(7) . . ?
N104 C119 C118 122.8(6) . . ?
C120 C119 C118 128.4(7) . . ?
N4 C22 C21 109.1(6) . . ?
N4 C22 C23 122.4(7) . . ?
C21 C22 C23 128.6(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C219 C218 H21G 109.5 . . ?
C219 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C219 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
N013 C112 C111 124.0(7) . . ?
N013 C112 H112 118.0 . . ?
C111 C112 H112 118.0 . . ?
N203 B200 N205 109.6(5) . . ?
N203 B200 N201 109.2(5) . . ?
N205 B200 N201 108.1(5) . . ?
N203 B200 H200 113(4) . . ?
N205 B200 H200 103(4) . . ?
N201 B200 H200 114(4) . . ?
C105 C104 C103 119.4(7) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
N6 B1 N2 109.9(5) . . ?
N6 B1 N4 107.4(5) . . ?
N2 B1 N4 110.2(5) . . ?
N6 B1 H1 108(3) . . ?
N2 B1 H1 110(3) . . ?
N4 B1 H1 111(3) . . ?
C114 C113 H11A 109.5 . . ?
C114 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C119 C118 H11D 109.5 . . ?
C119 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C119 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C13 C12 C11 118.3(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C205 C204 C203 119.1(7) . . ?
C205 C204 H204 120.5 . . ?
C203 C204 H204 120.5 . . ?
C209 C210 C211 118.4(7) . . ?
C209 C210 H210 120.8 . . ?
C211 C210 H210 120.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 N8 125.1(8) . . ?
C12 C13 H13 117.5 . . ?
N8 C13 H13 117.5 . . ?
C212 C211 C210 118.0(7) . . ?
C212 C211 H211 121.0 . . ?
C210 C211 H211 121.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C121 C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C121 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C112 C111 C110 118.6(8) . . ?
C112 C111 H111 120.7 . . ?
C110 C111 H111 120.7 . . ?
C109 C110 C111 118.3(8) . . ?
C109 C110 H110 120.9 . . ?
C111 C110 H110 120.9 . . ?
C206 C205 C204 118.4(6) . . ?
C206 C205 H205 120.8 . . ?
C204 C205 H205 120.8 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.106

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

data_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1968080'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 Au B Cl N8 O2 W'
_chemical_formula_sum            'C28 H29 Au B Cl N8 O2 W'
_chemical_formula_weight         936.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1932(2)
_cell_length_b                   15.8341(4)
_cell_length_c                   18.7606(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.182(2)
_cell_angle_gamma                90
_cell_volume                     3027.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    4189
_cell_measurement_theta_min      4.7120
_cell_measurement_theta_max      70.1260

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    17.043
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            8792
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         66.588
_diffrn_reflns_theta_full        66.588
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5307
_reflns_number_gt                4677
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+7.5865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5307
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.16722(3) 0.81494(2) 0.47860(2) 0.02738(9) Uani 1 1 d . . . . .
W1 W 0.33526(3) 0.74117(2) 0.57851(2) 0.02378(9) Uani 1 1 d . . . . .
Cl1 Cl 0.11823(13) 0.91422(9) 0.39113(7) 0.0222(3) Uani 1 1 d . . . . .
O2 O 0.1868(5) 0.6854(4) 0.7173(3) 0.0394(12) Uani 1 1 d . . . . .
O1 O 0.3735(6) 0.5546(4) 0.5258(3) 0.0465(14) Uani 1 1 d . . . . .
N6 N 0.4662(5) 0.9071(4) 0.6331(3) 0.0275(12) Uani 1 1 d . . . . .
N3 N 0.4856(5) 0.7861(4) 0.5030(3) 0.0268(12) Uani 1 1 d . . . . .
N2 N 0.6071(5) 0.7763(4) 0.6467(3) 0.0284(12) Uani 1 1 d . . . . .
N5 N 0.3464(5) 0.8706(4) 0.6229(3) 0.0241(11) Uani 1 1 d . . . . .
N4 N 0.5793(5) 0.8425(4) 0.5269(3) 0.0266(11) Uani 1 1 d . . . . .
N7 N 0.0698(6) 0.5855(4) 0.5832(3) 0.0299(12) Uani 1 1 d . . . . .
N1 N 0.5104(5) 0.7145(4) 0.6445(3) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.3581(7) 0.6221(5) 0.5452(4) 0.0340(16) Uani 1 1 d . . . . .
N8 N -0.1003(7) 0.3962(4) 0.6335(3) 0.0397(15) Uani 1 1 d . . . . .
C27 C 0.6644(7) 0.8598(5) 0.4745(3) 0.0300(14) Uani 1 1 d . . . . .
C3 C 0.2413(7) 0.7036(5) 0.6662(4) 0.0315(15) Uani 1 1 d . . . . .
C22 C 0.4511(7) 0.9790(5) 0.6699(4) 0.0317(15) Uani 1 1 d . . . . .
C4 C 0.0471(6) 0.6601(5) 0.5507(3) 0.0285(14) Uani 1 1 d . . . . .
C26 C 0.6248(8) 0.8149(5) 0.4150(4) 0.0381(17) Uani 1 1 d . . . . .
H26 H 0.664327 0.814597 0.370375 0.046 Uiso 1 1 calc R U . . .
C1 C 0.1630(7) 0.7159(4) 0.5468(4) 0.0290(14) Uani 1 1 d . . . . .
C8 C -0.0321(7) 0.5332(5) 0.5904(3) 0.0305(15) Uani 1 1 d . . . . .
C7 C -0.1572(7) 0.5528(5) 0.5673(4) 0.0373(17) Uani 1 1 d . . . . .
H7 H -0.225390 0.514493 0.573626 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6811(7) 0.6684(5) 0.7084(4) 0.0369(16) Uani 1 1 d . . . . .
H16 H 0.734448 0.633851 0.736130 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0757(7) 0.6842(5) 0.5254(4) 0.0361(16) Uani 1 1 d . . . . .
H5 H -0.087205 0.735975 0.502795 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5139(8) 0.7704(5) 0.4355(4) 0.0358(16) Uani 1 1 d . . . . .
C15 C 0.5556(7) 0.6494(5) 0.6825(4) 0.0327(15) Uani 1 1 d . . . . .
C20 C 0.2583(6) 0.9211(5) 0.6527(4) 0.0298(14) Uani 1 1 d . . . . .
C19 C 0.1127(7) 0.9019(5) 0.6532(5) 0.0402(18) Uani 1 1 d . . . . .
H19A H 0.080783 0.898932 0.605085 0.060 Uiso 1 1 calc R U . . .
H19B H 0.067098 0.945801 0.678291 0.060 Uiso 1 1 calc R U . . .
H19C H 0.097973 0.848832 0.676581 0.060 Uiso 1 1 calc R U . . .
C6 C -0.1805(7) 0.6296(5) 0.5345(4) 0.0380(17) Uani 1 1 d . . . . .
H6 H -0.264268 0.644284 0.519079 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0005(7) 0.4495(5) 0.6230(3) 0.0309(15) Uani 1 1 d . . . . .
C24 C 0.4341(10) 0.7108(7) 0.3899(4) 0.056(3) Uani 1 1 d . . . . .
H24A H 0.428340 0.656849 0.412977 0.084 Uiso 1 1 calc R U . . .
H24B H 0.475701 0.704258 0.344361 0.084 Uiso 1 1 calc R U . . .
H24C H 0.347559 0.733449 0.383233 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3193(8) 0.9897(5) 0.6830(4) 0.0352(16) Uani 1 1 d . . . . .
H21 H 0.279845 1.034070 0.707249 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4839(8) 0.5693(5) 0.6942(5) 0.0458(19) Uani 1 1 d . . . . .
H14A H 0.394401 0.575867 0.679040 0.069 Uiso 1 1 calc R U . . .
H14B H 0.486264 0.555155 0.743897 0.069 Uiso 1 1 calc R U . . .
H14C H 0.524484 0.525049 0.667114 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7096(7) 0.7477(5) 0.6847(4) 0.0341(16) Uani 1 1 d . . . . .
C23 C 0.5624(8) 1.0336(5) 0.6932(4) 0.0415(18) Uani 1 1 d . . . . .
H23A H 0.620568 1.001520 0.723060 0.062 Uiso 1 1 calc R U . . .
H23B H 0.529061 1.080984 0.719350 0.062 Uiso 1 1 calc R U . . .
H23C H 0.609216 1.053328 0.652100 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7788(8) 0.9172(6) 0.4832(4) 0.0432(19) Uani 1 1 d . . . . .
H28A H 0.748303 0.974017 0.489879 0.065 Uiso 1 1 calc R U . . .
H28B H 0.832457 0.914616 0.441254 0.065 Uiso 1 1 calc R U . . .
H28C H 0.829448 0.900107 0.523893 0.065 Uiso 1 1 calc R U . . .
C12 C 0.0533(9) 0.2940(6) 0.6789(4) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.068515 0.240010 0.696754 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8306(8) 0.7979(7) 0.6957(4) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.862686 0.817162 0.650441 0.074 Uiso 1 1 calc R U . . .
H18B H 0.896102 0.763431 0.718295 0.074 Uiso 1 1 calc R U . . .
H18C H 0.811576 0.845697 0.725396 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1290(8) 0.4284(5) 0.6408(4) 0.0410(18) Uani 1 1 d . . . . .
H10 H 0.196317 0.466945 0.632986 0.049 Uiso 1 1 calc R U . . .
C13 C -0.0725(9) 0.3200(5) 0.6609(4) 0.0440(19) Uani 1 1 d . . . . .
H13 H -0.141370 0.282535 0.668175 0.053 Uiso 1 1 calc R U . . .
B1 B 0.5909(7) 0.8617(5) 0.6070(4) 0.0271(15) Uani 1 1 d D . . . .
C11 C 0.1562(9) 0.3507(5) 0.6697(5) 0.0462(19) Uani 1 1 d . . . . .
H11 H 0.241339 0.336233 0.682729 0.055 Uiso 1 1 calc R U . . .
H1 H 0.683(7) 0.902(7) 0.615(6) 0.09(4) Uiso 1 1 d D . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.025(7) . ?
Au1 Cl1 2.3256(13) . ?
Au1 W1 2.7913(4) . ?
W1 C1 1.895(7) . ?
W1 C3 1.997(8) . ?
W1 C2 2.000(8) . ?
W1 N3 2.208(6) . ?
W1 N1 2.210(5) . ?
W1 N5 2.216(6) . ?
O2 C3 1.146(9) . ?
O1 C2 1.140(10) . ?
N6 C22 1.341(10) . ?
N6 N5 1.363(7) . ?
N6 B1 1.542(10) . ?
N3 C25 1.323(9) . ?
N3 N4 1.381(8) . ?
N2 C17 1.343(9) . ?
N2 N1 1.390(8) . ?
N2 B1 1.551(10) . ?
N5 C20 1.327(9) . ?
N4 C27 1.341(8) . ?
N4 B1 1.537(9) . ?
N7 C8 1.335(9) . ?
N7 C4 1.349(9) . ?
N1 C15 1.334(10) . ?
N8 C9 1.337(9) . ?
N8 C13 1.340(11) . ?
C27 C26 1.383(11) . ?
C27 C28 1.487(11) . ?
C22 C21 1.377(11) . ?
C22 C23 1.490(10) . ?
C4 C5 1.391(10) . ?
C4 C1 1.477(10) . ?
C26 C25 1.388(11) . ?
C26 H26 0.9300 . ?
C8 C7 1.381(11) . ?
C8 C9 1.495(10) . ?
C7 C6 1.384(12) . ?
C7 H7 0.9300 . ?
C16 C17 1.363(11) . ?
C16 C15 1.400(10) . ?
C16 H16 0.9300 . ?
C5 C6 1.385(11) . ?
C5 H5 0.9300 . ?
C25 C24 1.510(11) . ?
C15 C14 1.480(11) . ?
C20 C21 1.372(10) . ?
C20 C19 1.515(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6 0.9300 . ?
C9 C10 1.401(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 C18 1.481(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C12 C13 1.388(13) . ?
C12 C11 1.391(12) . ?
C12 H12 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C10 C11 1.373(12) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
B1 H1 1.14(2) . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 164.7(2) . . ?
C1 Au1 W1 42.8(2) . . ?
Cl1 Au1 W1 152.46(4) . . ?
C1 W1 C3 75.5(3) . . ?
C1 W1 C2 79.1(3) . . ?
C3 W1 C2 91.9(3) . . ?
C1 W1 N3 120.7(2) . . ?
C3 W1 N3 163.8(2) . . ?
C2 W1 N3 91.2(3) . . ?
C1 W1 N1 151.8(3) . . ?
C3 W1 N1 82.6(2) . . ?
C2 W1 N1 84.3(3) . . ?
N3 W1 N1 81.9(2) . . ?
C1 W1 N5 111.1(2) . . ?
C3 W1 N5 89.4(3) . . ?
C2 W1 N5 169.7(2) . . ?
N3 W1 N5 84.7(2) . . ?
N1 W1 N5 85.8(2) . . ?
C1 W1 Au1 46.5(2) . . ?
C3 W1 Au1 112.51(19) . . ?
C2 W1 Au1 104.9(2) . . ?
N3 W1 Au1 81.96(15) . . ?
N1 W1 Au1 161.63(15) . . ?
N5 W1 Au1 84.02(13) . . ?
C22 N6 N5 109.1(6) . . ?
C22 N6 B1 130.9(6) . . ?
N5 N6 B1 119.8(5) . . ?
C25 N3 N4 106.2(5) . . ?
C25 N3 W1 135.0(5) . . ?
N4 N3 W1 118.8(4) . . ?
C17 N2 N1 109.2(6) . . ?
C17 N2 B1 129.1(6) . . ?
N1 N2 B1 121.7(5) . . ?
C20 N5 N6 107.0(6) . . ?
C20 N5 W1 133.0(4) . . ?
N6 N5 W1 119.3(4) . . ?
C27 N4 N3 110.1(6) . . ?
C27 N4 B1 128.9(6) . . ?
N3 N4 B1 119.7(5) . . ?
C8 N7 C4 117.1(6) . . ?
C15 N1 N2 106.6(5) . . ?
C15 N1 W1 136.4(5) . . ?
N2 N1 W1 116.9(4) . . ?
O1 C2 W1 178.7(7) . . ?
C9 N8 C13 117.7(7) . . ?
N4 C27 C26 107.4(6) . . ?
N4 C27 C28 123.6(7) . . ?
C26 C27 C28 129.0(6) . . ?
O2 C3 W1 177.3(7) . . ?
N6 C22 C21 108.0(6) . . ?
N6 C22 C23 123.7(7) . . ?
C21 C22 C23 128.2(7) . . ?
N7 C4 C5 123.2(6) . . ?
N7 C4 C1 114.2(6) . . ?
C5 C4 C1 122.5(7) . . ?
C27 C26 C25 105.8(6) . . ?
C27 C26 H26 127.1 . . ?
C25 C26 H26 127.1 . . ?
C4 C1 W1 148.3(5) . . ?
C4 C1 Au1 120.9(5) . . ?
W1 C1 Au1 90.7(3) . . ?
N7 C8 C7 123.2(7) . . ?
N7 C8 C9 115.1(6) . . ?
C7 C8 C9 121.7(7) . . ?
C8 C7 C6 119.6(7) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C17 C16 C15 106.3(7) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C6 C5 C4 118.7(7) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N3 C25 C26 110.5(6) . . ?
N3 C25 C24 122.8(7) . . ?
C26 C25 C24 126.7(7) . . ?
N1 C15 C16 109.4(7) . . ?
N1 C15 C14 124.8(7) . . ?
C16 C15 C14 125.8(7) . . ?
N5 C20 C21 110.1(6) . . ?
N5 C20 C19 123.0(7) . . ?
C21 C20 C19 126.8(7) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 C5 118.2(7) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N8 C9 C10 122.1(7) . . ?
N8 C9 C8 117.2(7) . . ?
C10 C9 C8 120.7(6) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 C22 105.7(7) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 H21 127.2 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C17 C16 108.5(6) . . ?
N2 C17 C18 122.6(8) . . ?
C16 C17 C18 128.9(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C12 C11 118.2(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N8 C13 C12 123.7(8) . . ?
N8 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?
N4 B1 N6 110.0(6) . . ?
N4 B1 N2 107.7(6) . . ?
N6 B1 N2 109.9(5) . . ?
N4 B1 H1 108(6) . . ?
N6 B1 H1 112(6) . . ?
N2 B1 H1 109(6) . . ?
C10 C11 C12 118.5(8) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 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
C22 N6 N5 C20 0.8(7) . . . . ?
B1 N6 N5 C20 177.6(6) . . . . ?
C22 N6 N5 W1 -170.8(4) . . . . ?
B1 N6 N5 W1 6.0(7) . . . . ?
C25 N3 N4 C27 -0.8(8) . . . . ?
W1 N3 N4 C27 177.6(5) . . . . ?
C25 N3 N4 B1 -168.7(6) . . . . ?
W1 N3 N4 B1 9.7(8) . . . . ?
C17 N2 N1 C15 0.9(7) . . . . ?
B1 N2 N1 C15 178.9(6) . . . . ?
C17 N2 N1 W1 -175.7(4) . . . . ?
B1 N2 N1 W1 2.2(8) . . . . ?
N3 N4 C27 C26 0.9(8) . . . . ?
B1 N4 C27 C26 167.3(7) . . . . ?
N3 N4 C27 C28 -178.9(7) . . . . ?
B1 N4 C27 C28 -12.5(12) . . . . ?
N5 N6 C22 C21 -0.6(8) . . . . ?
B1 N6 C22 C21 -177.0(7) . . . . ?
N5 N6 C22 C23 177.4(7) . . . . ?
B1 N6 C22 C23 1.0(12) . . . . ?
C8 N7 C4 C5 0.3(10) . . . . ?
C8 N7 C4 C1 178.0(6) . . . . ?
N4 C27 C26 C25 -0.6(9) . . . . ?
C28 C27 C26 C25 179.2(8) . . . . ?
N7 C4 C1 W1 -14.6(14) . . . . ?
C5 C4 C1 W1 163.1(8) . . . . ?
N7 C4 C1 Au1 163.3(5) . . . . ?
C5 C4 C1 Au1 -19.1(10) . . . . ?
C3 W1 C1 C4 -39.6(10) . . . . ?
C2 W1 C1 C4 55.3(10) . . . . ?
N3 W1 C1 C4 140.2(10) . . . . ?
N1 W1 C1 C4 0.4(14) . . . . ?
N5 W1 C1 C4 -123.2(10) . . . . ?
Au1 W1 C1 C4 178.1(12) . . . . ?
C3 W1 C1 Au1 142.3(3) . . . . ?
C2 W1 C1 Au1 -122.8(3) . . . . ?
N3 W1 C1 Au1 -37.9(4) . . . . ?
N1 W1 C1 Au1 -177.8(4) . . . . ?
N5 W1 C1 Au1 58.7(3) . . . . ?
C4 N7 C8 C7 -0.9(10) . . . . ?
C4 N7 C8 C9 176.7(6) . . . . ?
N7 C8 C7 C6 0.3(11) . . . . ?
C9 C8 C7 C6 -177.1(7) . . . . ?
N7 C4 C5 C6 0.7(11) . . . . ?
C1 C4 C5 C6 -176.7(7) . . . . ?
N4 N3 C25 C26 0.4(9) . . . . ?
W1 N3 C25 C26 -177.6(6) . . . . ?
N4 N3 C25 C24 179.8(8) . . . . ?
W1 N3 C25 C24 1.7(13) . . . . ?
C27 C26 C25 N3 0.1(10) . . . . ?
C27 C26 C25 C24 -179.2(9) . . . . ?
N2 N1 C15 C16 -0.7(8) . . . . ?
W1 N1 C15 C16 175.0(5) . . . . ?
N2 N1 C15 C14 -179.9(7) . . . . ?
W1 N1 C15 C14 -4.2(12) . . . . ?
C17 C16 C15 N1 0.3(9) . . . . ?
C17 C16 C15 C14 179.5(8) . . . . ?
N6 N5 C20 C21 -0.6(8) . . . . ?
W1 N5 C20 C21 169.3(5) . . . . ?
N6 N5 C20 C19 -179.4(6) . . . . ?
W1 N5 C20 C19 -9.4(10) . . . . ?
C8 C7 C6 C5 0.8(11) . . . . ?
C4 C5 C6 C7 -1.3(11) . . . . ?
C13 N8 C9 C10 -1.1(11) . . . . ?
C13 N8 C9 C8 178.2(6) . . . . ?
N7 C8 C9 N8 177.8(6) . . . . ?
C7 C8 C9 N8 -4.6(10) . . . . ?
N7 C8 C9 C10 -2.9(9) . . . . ?
C7 C8 C9 C10 174.7(7) . . . . ?
N5 C20 C21 C22 0.3(8) . . . . ?
C19 C20 C21 C22 179.0(7) . . . . ?
N6 C22 C21 C20 0.2(8) . . . . ?
C23 C22 C21 C20 -177.6(8) . . . . ?
N1 N2 C17 C16 -0.7(8) . . . . ?
B1 N2 C17 C16 -178.5(6) . . . . ?
N1 N2 C17 C18 178.5(7) . . . . ?
B1 N2 C17 C18 0.7(12) . . . . ?
C15 C16 C17 N2 0.3(8) . . . . ?
C15 C16 C17 C18 -178.9(8) . . . . ?
N8 C9 C10 C11 0.2(12) . . . . ?
C8 C9 C10 C11 -179.0(7) . . . . ?
C9 N8 C13 C12 0.2(12) . . . . ?
C11 C12 C13 N8 1.5(13) . . . . ?
C27 N4 B1 N6 128.9(7) . . . . ?
N3 N4 B1 N6 -65.8(8) . . . . ?
C27 N4 B1 N2 -111.3(8) . . . . ?
N3 N4 B1 N2 54.0(8) . . . . ?
C22 N6 B1 N4 -128.1(7) . . . . ?
N5 N6 B1 N4 55.9(8) . . . . ?
C22 N6 B1 N2 113.5(8) . . . . ?
N5 N6 B1 N2 -62.5(7) . . . . ?
C17 N2 B1 N4 115.5(7) . . . . ?
N1 N2 B1 N4 -62.0(8) . . . . ?
C17 N2 B1 N6 -124.6(7) . . . . ?
N1 N2 B1 N6 57.8(8) . . . . ?
C9 C10 C11 C12 1.5(13) . . . . ?
C13 C12 C11 C10 -2.3(13) . . . . ?

_refine_diff_density_max         2.171
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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 1968081'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 Au2 B2 Cl2 N14 O4 W2, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H54 Au2 B2 Cl6 N14 O4 W2'
_chemical_formula_weight         1887.00

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

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

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

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

_cell_length_a                   14.5705(4)
_cell_length_b                   12.1669(3)
_cell_length_c                   19.1692(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.297(3)
_cell_angle_gamma                90
_cell_volume                     3320.31(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    15368
_cell_measurement_theta_min      3.6550
_cell_measurement_theta_max      29.5730

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    8.148
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            28425
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.349
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6781
_reflns_number_gt                5849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+4.8639P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6781
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.25301(2) 0.61145(2) 0.58429(2) 0.02338(5) Uani 1 1 d . . . . .
W1 W 0.33581(2) 0.81880(2) 0.59652(2) 0.01951(5) Uani 1 1 d . . . . .
Cl1 Cl 0.26259(7) 0.42433(8) 0.59680(7) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.2172(2) 0.9808(2) 0.66922(18) 0.0350(7) Uani 1 1 d . . . . .
N1 N 0.4477(2) 0.7287(3) 0.56135(19) 0.0252(8) Uani 1 1 d . . . . .
O1 O 0.2760(2) 0.9402(3) 0.44866(18) 0.0395(8) Uani 1 1 d . . . . .
C1 C 0.2110(3) 0.7692(3) 0.5647(2) 0.0244(9) Uani 1 1 d . . . . .
N5 N 0.4025(2) 0.7572(3) 0.70291(19) 0.0248(7) Uani 1 1 d . . . . .
C2 C 0.2986(3) 0.8947(3) 0.5025(2) 0.0260(9) Uani 1 1 d . . . . .
N7 N 0.0955(2) 0.9065(3) 0.52518(19) 0.0244(8) Uani 1 1 d . . . . .
C3 C 0.2603(3) 0.9231(3) 0.6420(2) 0.0250(9) Uani 1 1 d . . . . .
N2 N 0.5377(2) 0.7324(3) 0.6022(2) 0.0289(8) Uani 1 1 d . . . . .
N3 N 0.4427(2) 0.9498(3) 0.6199(2) 0.0287(8) Uani 1 1 d . . . . .
N6 N 0.4986(2) 0.7521(3) 0.7232(2) 0.0319(9) Uani 1 1 d . . . . .
N4 N 0.5317(2) 0.9185(3) 0.6565(2) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.3680(3) 0.7231(3) 0.7587(2) 0.0286(10) Uani 1 1 d . . . . .
C14 C 0.2656(3) 0.7202(4) 0.7580(3) 0.0334(10) Uani 1 1 d . . . . .
H14A H 0.240188 0.793137 0.750799 0.050 Uiso 1 1 calc R U . . .
H14B H 0.256186 0.692158 0.802776 0.050 Uiso 1 1 calc R U . . .
H14C H 0.234316 0.673391 0.719974 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1114(3) 0.7986(3) 0.5388(2) 0.0240(9) Uani 1 1 d . . . . .
C5 C 0.0393(3) 0.7220(4) 0.5308(3) 0.0349(11) Uani 1 1 d . . . . .
H5 H 0.052729 0.647590 0.538089 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0065(3) 0.9407(3) 0.5067(2) 0.0256(9) Uani 1 1 d . . . . .
C19 C 0.3666(3) 0.6496(4) 0.4445(3) 0.0336(10) Uani 1 1 d . . . . .
H19A H 0.326080 0.599009 0.461713 0.050 Uiso 1 1 calc R U . . .
H19B H 0.385533 0.618673 0.403641 0.050 Uiso 1 1 calc R U . . .
H19C H 0.333749 0.717354 0.431120 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4513(3) 0.6712(3) 0.5017(2) 0.0256(9) Uani 1 1 d . . . . .
C7 C -0.0698(3) 0.8690(4) 0.5005(3) 0.0315(10) Uani 1 1 d . . . . .
H7 H -0.131023 0.895445 0.488996 0.038 Uiso 1 1 calc R U . . .
B1 B 0.5577(3) 0.7965(5) 0.6724(3) 0.0340(12) Uani 1 1 d . . . . .
C10 C 0.4429(3) 1.0591(4) 0.6130(3) 0.0364(11) Uani 1 1 d . . . . .
C22 C 0.5952(3) 0.6772(4) 0.5673(3) 0.0334(11) Uani 1 1 d . . . . .
C6 C -0.0525(3) 0.7576(4) 0.5118(3) 0.0384(12) Uani 1 1 d . . . . .
H6 H -0.101889 0.707813 0.506629 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3611(4) 1.1249(4) 0.5756(3) 0.0525(15) Uani 1 1 d . . . . .
H9A H 0.358348 1.123396 0.525142 0.079 Uiso 1 1 calc R U . . .
H9B H 0.367895 1.199479 0.592306 0.079 Uiso 1 1 calc R U . . .
H9C H 0.304367 1.094359 0.585260 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5317(4) 1.0985(5) 0.6456(3) 0.0486(14) Uani 1 1 d . . . . .
H11 H 0.550991 1.171547 0.648609 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5434(3) 0.6382(3) 0.5049(3) 0.0301(10) Uani 1 1 d . . . . .
H21 H 0.565275 0.597237 0.470888 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5848(3) 1.0097(5) 0.6722(3) 0.0456(14) Uani 1 1 d . . . . .
C16 C 0.4415(3) 0.6951(4) 0.8145(3) 0.0418(12) Uani 1 1 d . . . . .
H16 H 0.436923 0.668229 0.859052 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5224(3) 0.7148(4) 0.7908(3) 0.0431(12) Uani 1 1 d . . . . .
C23 C 0.6995(3) 0.6673(5) 0.5971(3) 0.0464(13) Uani 1 1 d . . . . .
H23A H 0.728363 0.629332 0.563411 0.070 Uiso 1 1 calc R U . . .
H23B H 0.710136 0.626995 0.641099 0.070 Uiso 1 1 calc R U . . .
H23C H 0.726419 0.739380 0.605608 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6843(4) 1.0049(6) 0.7137(3) 0.0677(19) Uani 1 1 d . . . . .
H13A H 0.686403 0.966858 0.757919 0.101 Uiso 1 1 calc R U . . .
H13B H 0.707886 1.078200 0.723458 0.101 Uiso 1 1 calc R U . . .
H13C H 0.722196 0.966541 0.686374 0.101 Uiso 1 1 calc R U . . .
C18 C 0.6226(4) 0.7017(6) 0.8306(3) 0.072(2) Uani 1 1 d . . . . .
H18A H 0.652059 0.644197 0.808918 0.108 Uiso 1 1 calc R U . . .
H18B H 0.623771 0.683063 0.879426 0.108 Uiso 1 1 calc R U . . .
H18C H 0.655849 0.769355 0.828756 0.108 Uiso 1 1 calc R U . . .
Cl3 Cl 0.4752(3) 0.5157(3) 0.3116(2) 0.0820(9) Uani 0.775(7) 1 d . . P A 1
C24 C 0.5404(5) 0.5792(6) 0.2562(4) 0.085(2) Uani 1 1 d . . . . .
H24A H 0.597690 0.606295 0.286828 0.102 Uiso 1 1 calc R U . A 1
H24B H 0.558930 0.521982 0.226706 0.102 Uiso 1 1 calc R U . A 1
Cl5 Cl 0.4970(4) 0.6811(5) 0.2021(3) 0.166(2) Uani 0.775(7) 1 d . . P A 1
Cl4 Cl 0.4780(15) 0.6062(16) 0.1807(11) 0.166(2) Uani 0.225(7) 1 d . . P A 2
Cl2 Cl 0.4382(10) 0.5369(12) 0.2875(8) 0.0820(9) Uani 0.225(7) 1 d . . P A 2
H1 H 0.636(3) 0.794(4) 0.695(3) 0.038(13) 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
Au1 C1 2.025(4) . ?
Au1 Cl1 2.2905(10) . ?
Au1 W1 2.7847(2) . ?
W1 C1 1.890(4) . ?
W1 C2 1.995(5) . ?
W1 C3 1.997(4) . ?
W1 N1 2.186(3) . ?
W1 N5 2.196(3) . ?
W1 N3 2.207(3) . ?
O2 C3 1.140(5) . ?
N1 C20 1.352(5) . ?
N1 N2 1.378(4) . ?
O1 C2 1.155(5) . ?
C1 C4 1.474(5) . ?
N5 C15 1.341(5) . ?
N5 N6 1.373(4) . ?
N7 C8 1.337(5) . ?
N7 C4 1.349(5) . ?
N2 C22 1.357(5) . ?
N2 B1 1.527(6) . ?
N3 C10 1.337(6) . ?
N3 N4 1.388(5) . ?
N6 C17 1.347(6) . ?
N6 B1 1.530(6) . ?
N4 C12 1.350(6) . ?
N4 B1 1.546(7) . ?
C15 C16 1.386(6) . ?
C15 C14 1.490(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C5 1.388(6) . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C8 C7 1.398(6) . ?
C8 C8 1.471(8) 3_576 ?
C19 C20 1.488(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.389(5) . ?
C7 C6 1.387(6) . ?
C7 H7 0.9300 . ?
B1 H1 1.13(4) . ?
C10 C11 1.396(7) . ?
C10 C9 1.487(7) . ?
C22 C21 1.356(6) . ?
C22 C23 1.511(6) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C12 1.363(8) . ?
C11 H11 0.9300 . ?
C21 H21 0.9300 . ?
C12 C13 1.499(7) . ?
C16 C17 1.371(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.505(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cl3 C24 1.749(8) . ?
C24 Cl4 1.57(2) . ?
C24 Cl5 1.652(8) . ?
C24 Cl2 1.796(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 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
C1 Au1 Cl1 166.09(11) . . ?
C1 Au1 W1 42.74(11) . . ?
Cl1 Au1 W1 151.17(3) . . ?
C1 W1 C2 78.35(17) . . ?
C1 W1 C3 76.23(17) . . ?
C2 W1 C3 91.77(17) . . ?
C1 W1 N1 118.00(15) . . ?
C2 W1 N1 91.74(15) . . ?
C3 W1 N1 165.76(14) . . ?
C1 W1 N5 113.35(15) . . ?
C2 W1 N5 168.14(14) . . ?
C3 W1 N5 89.32(15) . . ?
N1 W1 N5 84.47(12) . . ?
C1 W1 N3 152.31(15) . . ?
C2 W1 N3 83.92(15) . . ?
C3 W1 N3 83.30(14) . . ?
N1 W1 N3 83.36(13) . . ?
N5 W1 N3 84.48(13) . . ?
C1 W1 Au1 46.66(12) . . ?
C2 W1 Au1 108.28(11) . . ?
C3 W1 Au1 110.07(11) . . ?
N1 W1 Au1 81.83(9) . . ?
N5 W1 Au1 82.36(9) . . ?
N3 W1 Au1 161.03(9) . . ?
C20 N1 N2 107.1(3) . . ?
C20 N1 W1 133.4(3) . . ?
N2 N1 W1 119.3(3) . . ?
C4 C1 W1 147.3(3) . . ?
C4 C1 Au1 122.0(3) . . ?
W1 C1 Au1 90.60(16) . . ?
C15 N5 N6 107.1(3) . . ?
C15 N5 W1 132.8(3) . . ?
N6 N5 W1 120.1(3) . . ?
O1 C2 W1 178.6(4) . . ?
C8 N7 C4 118.1(3) . . ?
O2 C3 W1 178.3(4) . . ?
C22 N2 N1 108.4(4) . . ?
C22 N2 B1 131.7(3) . . ?
N1 N2 B1 119.8(3) . . ?
C10 N3 N4 107.6(3) . . ?
C10 N3 W1 135.6(3) . . ?
N4 N3 W1 116.6(3) . . ?
C17 N6 N5 108.9(4) . . ?
C17 N6 B1 131.9(4) . . ?
N5 N6 B1 118.8(3) . . ?
C12 N4 N3 108.4(4) . . ?
C12 N4 B1 129.8(4) . . ?
N3 N4 B1 121.8(3) . . ?
N5 C15 C16 109.4(4) . . ?
N5 C15 C14 123.1(4) . . ?
C16 C15 C14 127.6(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N7 C4 C5 122.6(3) . . ?
N7 C4 C1 114.6(3) . . ?
C5 C4 C1 122.8(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N7 C8 C7 122.5(4) . . ?
N7 C8 C8 115.6(4) . 3_576 ?
C7 C8 C8 121.9(4) . 3_576 ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 108.8(4) . . ?
N1 C20 C19 122.6(3) . . ?
C21 C20 C19 128.5(4) . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N2 B1 N6 110.6(4) . . ?
N2 B1 N4 108.9(4) . . ?
N6 B1 N4 108.5(4) . . ?
N2 B1 H1 109(2) . . ?
N6 B1 H1 113(2) . . ?
N4 B1 H1 107(2) . . ?
N3 C10 C11 108.5(4) . . ?
N3 C10 C9 124.4(4) . . ?
C11 C10 C9 127.0(5) . . ?
N2 C22 C21 108.8(4) . . ?
N2 C22 C23 122.0(4) . . ?
C21 C22 C23 129.2(4) . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C10 107.0(4) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
C22 C21 C20 106.9(4) . . ?
C22 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
N4 C12 C11 108.4(4) . . ?
N4 C12 C13 122.0(5) . . ?
C11 C12 C13 129.5(5) . . ?
C17 C16 C15 106.2(4) . . ?
C17 C16 H16 126.9 . . ?
C15 C16 H16 126.9 . . ?
N6 C17 C16 108.4(4) . . ?
N6 C17 C18 123.1(5) . . ?
C16 C17 C18 128.5(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl5 C24 Cl3 121.8(5) . . ?
Cl4 C24 Cl2 90.5(10) . . ?
Cl5 C24 H24A 106.9 . . ?
Cl3 C24 H24A 106.9 . . ?
Cl5 C24 H24B 106.9 . . ?
Cl3 C24 H24B 106.9 . . ?
H24A C24 H24B 106.7 . . ?
C24 Cl4 Cl2 48.5(7) . . ?
C24 Cl2 Cl4 41.0(6) . . ?

_refine_diff_density_max         1.034
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.113



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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1968078'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 B N8 O2 W, B F4, C2 H6 O'
_chemical_formula_sum            'C30 H36 B2 F4 N8 O3 W'
_chemical_formula_weight         838.14

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9320(4)
_cell_length_b                   12.4024(5)
_cell_length_c                   13.3168(5)
_cell_angle_alpha                91.062(3)
_cell_angle_beta                 106.316(3)
_cell_angle_gamma                100.294(3)
_cell_volume                     1700.40(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7066
_cell_measurement_theta_min      3.5770
_cell_measurement_theta_max      28.3250

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.208
_exptl_absorpt_coefficient_mu    3.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_reflns_number            14832
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.348
_diffrn_reflns_theta_max         28.954
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7151
_reflns_number_gt                6256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+2.1735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7151
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9065(4) 0.6043(3) 0.2441(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 1.0597(5) 0.7468(4) 0.3729(3) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.9572(4) 0.7857(3) 0.1714(3) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.9613(4) 0.5188(3) 0.2072(3) 0.0256(9) Uani 1 1 d . . . . .
C5 C 1.0853(5) 0.5435(4) 0.1932(4) 0.0375(11) Uani 1 1 d . . . . .
H5 H 1.132464 0.615073 0.206754 0.045 Uiso 1 1 calc R U . . .
C6 C 1.1370(5) 0.4614(4) 0.1595(4) 0.0470(13) Uani 1 1 d . . . . .
H6 H 1.219342 0.476751 0.150214 0.056 Uiso 1 1 calc R U . . .
C7 C 1.0648(5) 0.3559(4) 0.1396(4) 0.0420(12) Uani 1 1 d . . . . .
H7 H 1.098084 0.298775 0.117551 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9426(4) 0.3369(3) 0.1531(3) 0.0273(10) Uani 1 1 d . . . . .
C9 C 0.8587(4) 0.2267(3) 0.1323(3) 0.0276(10) Uani 1 1 d . . . . .
C10 C 0.8936(5) 0.1330(4) 0.1007(3) 0.0326(11) Uani 1 1 d . . . . .
H10 H 0.975484 0.136329 0.091699 0.039 Uiso 1 1 calc R U . . .
C11 C 0.8062(5) 0.0341(4) 0.0825(3) 0.0381(12) Uani 1 1 d . . . . .
H11 H 0.829886 -0.029109 0.061428 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6846(5) 0.0283(4) 0.0953(3) 0.0380(12) Uani 1 1 d . . . . .
H12 H 0.625177 -0.037774 0.082593 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6541(5) 0.1224(4) 0.1273(3) 0.0354(11) Uani 1 1 d . . . . .
H13 H 0.572809 0.120762 0.136893 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0959(4) 1.0171(4) 0.3412(4) 0.0371(11) Uani 1 1 d . . . . .
H14A H 1.143788 0.982342 0.399144 0.056 Uiso 1 1 calc R U . . .
H14B H 1.136013 1.093153 0.345119 0.056 Uiso 1 1 calc R U . . .
H14C H 1.095456 0.981402 0.276534 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9605(4) 1.0087(3) 0.3457(3) 0.0271(10) Uani 1 1 d . . . . .
C16 C 0.9030(4) 1.0923(4) 0.3709(3) 0.0310(11) Uani 1 1 d . . . . .
H16 H 0.942273 1.165729 0.388450 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7776(4) 1.0462(3) 0.3652(3) 0.0273(10) Uani 1 1 d . . . . .
C18 C 0.6734(5) 1.0981(4) 0.3857(3) 0.0375(12) Uani 1 1 d . . . . .
H18A H 0.593379 1.072209 0.331778 0.056 Uiso 1 1 calc R U . . .
H18B H 0.696979 1.176511 0.385791 0.056 Uiso 1 1 calc R U . . .
H18C H 0.662567 1.079156 0.452642 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5477(5) 0.7900(4) 0.5300(3) 0.0429(13) Uani 1 1 d . . . . .
H19A H 0.571920 0.868713 0.538353 0.064 Uiso 1 1 calc R U . . .
H19B H 0.535494 0.762580 0.594112 0.064 Uiso 1 1 calc R U . . .
H19C H 0.468196 0.769027 0.474352 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6523(4) 0.7431(4) 0.5037(3) 0.0304(10) Uani 1 1 d . . . . .
C21 C 0.7285(4) 0.6737(4) 0.5573(3) 0.0345(11) Uani 1 1 d . . . . .
H21 H 0.725583 0.644262 0.620511 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8109(4) 0.6560(3) 0.4984(3) 0.0298(10) Uani 1 1 d . . . . .
C23 C 0.9096(5) 0.5856(4) 0.5206(3) 0.0381(12) Uani 1 1 d . . . . .
H23A H 0.908801 0.548694 0.456349 0.057 Uiso 1 1 calc R U . . .
H23B H 0.890249 0.532116 0.567943 0.057 Uiso 1 1 calc R U . . .
H23C H 0.993833 0.630117 0.551989 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3612(4) 0.8022(4) 0.1702(3) 0.0311(11) Uani 1 1 d . . . . .
H24A H 0.345510 0.778951 0.234598 0.047 Uiso 1 1 calc R U . . .
H24B H 0.285793 0.774118 0.112550 0.047 Uiso 1 1 calc R U . . .
H24C H 0.379059 0.881001 0.172736 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4735(4) 0.7599(3) 0.1560(3) 0.0262(10) Uani 1 1 d . . . . .
C26 C 0.4791(4) 0.6932(3) 0.0746(3) 0.0302(10) Uani 1 1 d . . . . .
H26 H 0.410712 0.664331 0.015834 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6065(4) 0.6767(3) 0.0969(3) 0.0280(10) Uani 1 1 d . . . . .
C28 C 0.6636(5) 0.6101(4) 0.0350(3) 0.0414(12) Uani 1 1 d . . . . .
H28A H 0.740918 0.653677 0.025481 0.062 Uiso 1 1 calc R U . . .
H28B H 0.601993 0.586672 -0.032273 0.062 Uiso 1 1 calc R U . . .
H28C H 0.684805 0.546961 0.071635 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6299(5) 0.4241(4) 0.2992(4) 0.0427(12) Uani 1 1 d . . . . .
H29A H 0.711250 0.472948 0.303151 0.051 Uiso 1 1 calc R U . . .
H29B H 0.643610 0.382107 0.360778 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5289(5) 0.4914(4) 0.2999(4) 0.0464(13) Uani 1 1 d . . . . .
H30A H 0.518974 0.536789 0.241646 0.070 Uiso 1 1 calc R U . . .
H30B H 0.555417 0.537046 0.364233 0.070 Uiso 1 1 calc R U . . .
H30C H 0.447561 0.443454 0.294372 0.070 Uiso 1 1 calc R U . . .
B1 B 0.6432(5) 0.8461(4) 0.3333(3) 0.0240(10) Uani 1 1 d . . . . .
H1 H 0.566(3) 0.8809(14) 0.3496(7) 0.029 Uiso 1 1 calc R U . . .
B2 B 0.3075(5) 0.1479(5) 0.1588(4) 0.0348(13) Uani 1 1 d . . . . .
N1 N 0.8730(3) 0.9138(3) 0.3251(2) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.7597(3) 0.9381(3) 0.3375(2) 0.0226(7) Uani 1 1 d . . . . .
N3 N 0.7870(3) 0.7128(3) 0.4127(2) 0.0239(8) Uani 1 1 d . . . . .
N4 N 0.6885(3) 0.7667(3) 0.4165(2) 0.0235(8) Uani 1 1 d . . . . .
N5 N 0.6765(3) 0.7313(3) 0.1895(2) 0.0231(8) Uani 1 1 d . . . . .
N6 N 0.5935(3) 0.7827(3) 0.2249(2) 0.0202(7) Uani 1 1 d . . . . .
N7 N 0.8899(3) 0.4162(3) 0.1871(2) 0.0252(8) Uani 1 1 d . . . . .
N8 N 0.7397(4) 0.2169(3) 0.1449(3) 0.0296(9) Uani 1 1 d . . . . .
O1 O 1.1665(3) 0.7438(3) 0.4161(3) 0.0511(10) Uani 1 1 d . . . . .
O2 O 1.0078(3) 0.8083(3) 0.1080(2) 0.0482(9) Uani 1 1 d . . . . .
O3 O 0.5939(4) 0.3503(3) 0.2072(3) 0.0494(10) Uani 1 1 d . . . . .
F1 F 0.3338(3) 0.2493(2) 0.2112(2) 0.0578(8) Uani 1 1 d . . . . .
F2 F 0.3563(4) 0.0748(3) 0.2250(3) 0.0923(14) Uani 1 1 d . . . . .
F3 F 0.1780(3) 0.1132(3) 0.1142(2) 0.0594(9) Uani 1 1 d . . . . .
F4 F 0.3672(4) 0.1566(3) 0.0806(3) 0.0899(13) Uani 1 1 d . . . . .
W1 W 0.87828(2) 0.73678(2) 0.28429(2) 0.02184(6) Uani 1 1 d . . . . .
H3 H 0.526(6) 0.318(5) 0.199(5) 0.09(3) Uiso 1 1 d . . . . .
H8 H 0.714(4) 0.275(4) 0.160(3) 0.038(14) 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
C1 C4 1.449(6) . ?
C1 W1 1.822(4) . ?
C2 O1 1.156(5) . ?
C2 W1 1.983(5) . ?
C3 O2 1.146(5) . ?
C3 W1 1.986(4) . ?
C4 N7 1.348(5) . ?
C4 C5 1.400(6) . ?
C5 C6 1.374(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 N7 1.355(5) . ?
C8 C9 1.476(6) . ?
C9 N8 1.343(6) . ?
C9 C10 1.380(6) . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(6) . ?
C12 H12 0.9300 . ?
C13 N8 1.333(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.483(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.347(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 N2 1.348(5) . ?
C17 C18 1.490(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.491(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.349(5) . ?
C20 C21 1.375(6) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 N3 1.340(5) . ?
C22 C23 1.477(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.476(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N6 1.351(5) . ?
C25 C26 1.372(6) . ?
C26 C27 1.394(6) . ?
C26 H26 0.9300 . ?
C27 N5 1.348(5) . ?
C27 C28 1.483(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O3 1.433(6) . ?
C29 C30 1.501(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 N4 1.533(5) . ?
B1 N2 1.538(6) . ?
B1 N6 1.537(5) . ?
B1 H1 1.08(4) . ?
B2 F2 1.350(6) . ?
B2 F3 1.358(6) . ?
B2 F1 1.369(6) . ?
B2 F4 1.372(6) . ?
N1 N2 1.377(4) . ?
N1 W1 2.267(3) . ?
N3 N4 1.377(4) . ?
N3 W1 2.209(3) . ?
N5 N6 1.374(4) . ?
N5 W1 2.201(3) . ?
N8 H8 0.86(5) . ?
O3 H3 0.76(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 W1 163.5(3) . . ?
O1 C2 W1 172.1(4) . . ?
O2 C3 W1 175.2(4) . . ?
N7 C4 C5 121.6(4) . . ?
N7 C4 C1 118.1(4) . . ?
C5 C4 C1 120.2(4) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N7 C8 C7 123.4(4) . . ?
N7 C8 C9 114.6(4) . . ?
C7 C8 C9 122.0(4) . . ?
N8 C9 C10 117.5(4) . . ?
N8 C9 C8 117.7(4) . . ?
C10 C9 C8 124.8(4) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N8 C13 C12 120.7(5) . . ?
N8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 109.1(4) . . ?
N1 C15 C14 123.3(4) . . ?
C16 C15 C14 127.6(4) . . ?
C17 C16 C15 107.0(4) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
N2 C17 C16 107.7(4) . . ?
N2 C17 C18 122.6(4) . . ?
C16 C17 C18 129.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 107.7(4) . . ?
N4 C20 C19 122.2(4) . . ?
C21 C20 C19 130.2(4) . . ?
C20 C21 C22 106.5(4) . . ?
C20 C21 H21 126.7 . . ?
C22 C21 H21 126.7 . . ?
N3 C22 C21 109.4(4) . . ?
N3 C22 C23 122.6(4) . . ?
C21 C22 C23 128.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C26 107.4(4) . . ?
N6 C25 C24 123.9(4) . . ?
C26 C25 C24 128.7(4) . . ?
C25 C26 C27 107.0(4) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 H26 126.5 . . ?
N5 C27 C26 108.8(4) . . ?
N5 C27 C28 122.4(4) . . ?
C26 C27 C28 128.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 112.5(4) . . ?
O3 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
O3 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 B1 N2 108.2(3) . . ?
N4 B1 N6 108.8(3) . . ?
N2 B1 N6 110.4(3) . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?
N6 B1 H1 109.8 . . ?
F2 B2 F3 110.5(4) . . ?
F2 B2 F1 109.9(4) . . ?
F3 B2 F1 111.4(4) . . ?
F2 B2 F4 108.8(5) . . ?
F3 B2 F4 108.4(4) . . ?
F1 B2 F4 107.9(4) . . ?
C15 N1 N2 106.6(3) . . ?
C15 N1 W1 134.7(3) . . ?
N2 N1 W1 118.6(2) . . ?
C17 N2 N1 109.5(3) . . ?
C17 N2 B1 129.2(4) . . ?
N1 N2 B1 120.7(3) . . ?
C22 N3 N4 106.8(3) . . ?
C22 N3 W1 132.8(3) . . ?
N4 N3 W1 120.3(2) . . ?
C20 N4 N3 109.6(3) . . ?
C20 N4 B1 129.8(4) . . ?
N3 N4 B1 120.4(3) . . ?
C27 N5 N6 106.8(3) . . ?
C27 N5 W1 131.4(3) . . ?
N6 N5 W1 121.7(2) . . ?
C25 N6 N5 110.0(3) . . ?
C25 N6 B1 130.8(4) . . ?
N5 N6 B1 119.1(3) . . ?
C4 N7 C8 117.6(4) . . ?
C13 N8 C9 123.5(4) . . ?
C13 N8 H8 117(3) . . ?
C9 N8 H8 119(3) . . ?
C29 O3 H3 109(5) . . ?
C1 W1 C2 80.70(17) . . ?
C1 W1 C3 81.85(17) . . ?
C2 W1 C3 85.32(18) . . ?
C1 W1 N5 101.49(15) . . ?
C2 W1 N5 177.77(15) . . ?
C3 W1 N5 95.38(14) . . ?
C1 W1 N3 108.23(15) . . ?
C2 W1 N3 96.43(15) . . ?
C3 W1 N3 169.92(14) . . ?
N5 W1 N3 82.51(12) . . ?
C1 W1 N1 170.23(16) . . ?
C2 W1 N1 93.96(15) . . ?
C3 W1 N1 89.60(14) . . ?
N5 W1 N1 83.94(12) . . ?
N3 W1 N1 80.39(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 C1 C4 N7 -170.9(9) . . . . ?
W1 C1 C4 C5 9.2(13) . . . . ?
N7 C4 C5 C6 -0.8(7) . . . . ?
C1 C4 C5 C6 179.1(4) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C6 C7 C8 N7 -1.3(7) . . . . ?
C6 C7 C8 C9 179.2(4) . . . . ?
N7 C8 C9 N8 2.4(5) . . . . ?
C7 C8 C9 N8 -178.2(4) . . . . ?
N7 C8 C9 C10 -177.7(4) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
N8 C9 C10 C11 0.5(6) . . . . ?
C8 C9 C10 C11 -179.4(4) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 N8 0.3(6) . . . . ?
N1 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C17 -179.8(4) . . . . ?
C15 C16 C17 N2 0.1(4) . . . . ?
C15 C16 C17 C18 179.3(4) . . . . ?
N4 C20 C21 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C20 C21 C22 N3 0.5(5) . . . . ?
C20 C21 C22 C23 -178.5(4) . . . . ?
N6 C25 C26 C27 -0.2(5) . . . . ?
C24 C25 C26 C27 179.7(4) . . . . ?
C25 C26 C27 N5 0.4(5) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C16 C15 N1 N2 0.0(4) . . . . ?
C14 C15 N1 N2 179.8(4) . . . . ?
C16 C15 N1 W1 -177.1(3) . . . . ?
C14 C15 N1 W1 2.6(6) . . . . ?
C16 C17 N2 N1 0.0(4) . . . . ?
C18 C17 N2 N1 -179.3(3) . . . . ?
C16 C17 N2 B1 171.6(4) . . . . ?
C18 C17 N2 B1 -7.7(6) . . . . ?
C15 N1 N2 C17 0.0(4) . . . . ?
W1 N1 N2 C17 177.7(2) . . . . ?
C15 N1 N2 B1 -172.4(3) . . . . ?
W1 N1 N2 B1 5.3(4) . . . . ?
N4 B1 N2 C17 -114.2(4) . . . . ?
N6 B1 N2 C17 126.8(4) . . . . ?
N4 B1 N2 N1 56.6(4) . . . . ?
N6 B1 N2 N1 -62.4(4) . . . . ?
C21 C22 N3 N4 -0.3(5) . . . . ?
C23 C22 N3 N4 178.8(4) . . . . ?
C21 C22 N3 W1 176.6(3) . . . . ?
C23 C22 N3 W1 -4.4(6) . . . . ?
C21 C20 N4 N3 0.3(5) . . . . ?
C19 C20 N4 N3 179.7(4) . . . . ?
C21 C20 N4 B1 -175.1(4) . . . . ?
C19 C20 N4 B1 4.3(7) . . . . ?
C22 N3 N4 C20 0.0(4) . . . . ?
W1 N3 N4 C20 -177.3(3) . . . . ?
C22 N3 N4 B1 175.8(3) . . . . ?
W1 N3 N4 B1 -1.5(5) . . . . ?
N2 B1 N4 C20 115.2(5) . . . . ?
N6 B1 N4 C20 -124.8(4) . . . . ?
N2 B1 N4 N3 -59.7(4) . . . . ?
N6 B1 N4 N3 60.3(5) . . . . ?
C26 C27 N5 N6 -0.5(4) . . . . ?
C28 C27 N5 N6 -179.4(4) . . . . ?
C26 C27 N5 W1 174.7(3) . . . . ?
C28 C27 N5 W1 -4.3(6) . . . . ?
C26 C25 N6 N5 -0.1(4) . . . . ?
C24 C25 N6 N5 180.0(4) . . . . ?
C26 C25 N6 B1 -175.2(4) . . . . ?
C24 C25 N6 B1 5.0(6) . . . . ?
C27 N5 N6 C25 0.4(4) . . . . ?
W1 N5 N6 C25 -175.3(2) . . . . ?
C27 N5 N6 B1 176.1(3) . . . . ?
W1 N5 N6 B1 0.4(4) . . . . ?
N4 B1 N6 C25 115.3(4) . . . . ?
N2 B1 N6 C25 -126.1(4) . . . . ?
N4 B1 N6 N5 -59.4(4) . . . . ?
N2 B1 N6 N5 59.2(4) . . . . ?
C5 C4 N7 C8 0.3(6) . . . . ?
C1 C4 N7 C8 -179.6(3) . . . . ?
C7 C8 N7 C4 0.8(6) . . . . ?
C9 C8 N7 C4 -179.7(3) . . . . ?
C12 C13 N8 C9 0.4(6) . . . . ?
C10 C9 N8 C13 -0.9(6) . . . . ?
C8 C9 N8 C13 179.1(4) . . . . ?
C4 C1 W1 C2 -52.3(11) . . . . ?
C4 C1 W1 C3 34.3(11) . . . . ?
C4 C1 W1 N5 128.2(11) . . . . ?
C4 C1 W1 N3 -146.0(10) . . . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.129

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

data_Compound_9
_database_code_depnum_ccdc_archive 'CCDC 1968083'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 141.1 53.4 ?
2 0.500 0.500 0.000 141.1 53.4 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 B Cl2 N8 O2 Pt W, C H Cl3'
_chemical_formula_sum            'C29 H30 B Cl5 N8 O2 Pt W'
_chemical_formula_weight         1089.61

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.2205(4)
_cell_length_b                   12.6997(3)
_cell_length_c                   17.2216(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.909(2)
_cell_angle_gamma                90
_cell_volume                     3730.46(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    52854
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      29.6700

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.217
_exptl_absorpt_coefficient_mu    7.224
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            74931
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.424
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7619
_reflns_number_gt                7007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+10.9877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7619
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0476
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.09283(2) 0.21597(2) 0.66981(2) 0.02043(4) Uani 1 1 d . . . . .
W1 W 0.29529(2) 0.49091(2) 0.66146(2) 0.02444(4) Uani 1 1 d . . . . .
Cl2 Cl 0.03278(5) 0.11194(7) 0.57002(5) 0.02953(18) Uani 1 1 d . . . . .
Cl1 Cl 0.10217(5) 0.34884(7) 0.58233(5) 0.02880(18) Uani 1 1 d . . . . .
Cl4 Cl 0.21830(10) 0.93240(16) 0.65054(17) 0.1253(9) Uani 1 1 d . . . . .
Cl5 Cl 0.31257(15) 0.89208(18) 0.53346(15) 0.1245(8) Uani 1 1 d . . . . .
N8 N 0.07704(16) 0.1095(2) 0.75173(16) 0.0239(6) Uani 1 1 d . . . . .
Cl3 Cl 0.37973(13) 0.87057(16) 0.69095(17) 0.1283(9) Uani 1 1 d . . . . .
N7 N 0.13659(16) 0.2998(2) 0.76665(15) 0.0218(6) Uani 1 1 d . . . . .
N1 N 0.38991(18) 0.5812(2) 0.60816(19) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.2217(2) 0.4288(3) 0.7139(2) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.29467(17) 0.3978(2) 0.55293(18) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.38047(18) 0.5961(2) 0.52837(19) 0.0315(7) Uani 1 1 d . . . . .
N5 N 0.21911(17) 0.5973(2) 0.58508(18) 0.0270(6) Uani 1 1 d . . . . .
C9 C 0.0853(2) 0.1496(3) 0.8254(2) 0.0262(7) Uani 1 1 d . . . . .
O1 O 0.31941(19) 0.6422(3) 0.8062(2) 0.0654(11) Uani 1 1 d . . . . .
C8 C 0.1102(2) 0.2600(3) 0.83205(19) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.23380(18) 0.6204(2) 0.51039(18) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.29233(17) 0.4471(2) 0.48155(18) 0.0301(7) Uani 1 1 d . . . . .
C4 C 0.1758(2) 0.3937(3) 0.77280(19) 0.0246(7) Uani 1 1 d . . . . .
C13 C 0.0567(2) 0.0080(3) 0.7401(2) 0.0318(8) Uani 1 1 d . . . . .
H13 H 0.0503 -0.0190 0.6894 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3103(2) 0.5904(4) 0.7519(3) 0.0399(10) Uani 1 1 d . . . . .
O2 O 0.4171(2) 0.3459(3) 0.7635(2) 0.0709(11) Uani 1 1 d . . . . .
C25 C 0.2938(2) 0.2934(3) 0.5390(2) 0.0336(9) Uani 1 1 d . . . . .
C24 C 0.2955(3) 0.2141(3) 0.6031(3) 0.0424(10) Uani 1 1 d . . . . .
H24A H 0.3466 0.2133 0.6334 0.064 Uiso 1 1 calc R U . . .
H24B H 0.2839 0.1457 0.5808 0.064 Uiso 1 1 calc R U . . .
H24C H 0.2571 0.2323 0.6362 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1231(2) 0.6515(3) 0.6727(2) 0.0370(9) Uani 1 1 d . . . . .
H19A H 0.1051 0.5817 0.6818 0.056 Uiso 1 1 calc R U . . .
H19B H 0.0801 0.7000 0.6708 0.056 Uiso 1 1 calc R U . . .
H19C H 0.1633 0.6712 0.7144 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3753(3) 0.3975(3) 0.7246(3) 0.0404(10) Uani 1 1 d . . . . .
C12 C 0.0452(2) -0.0569(3) 0.8013(2) 0.0397(10) Uani 1 1 d . . . . .
H12 H 0.0310 -0.1269 0.7920 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1553(2) 0.6543(3) 0.5968(2) 0.0306(8) Uani 1 1 d . . . . .
C7 C 0.1099(2) 0.3181(3) 0.8997(2) 0.0300(8) Uani 1 1 d . . . . .
H7 H 0.0901 0.2898 0.9427 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1752(2) 0.4551(3) 0.8407(2) 0.0319(8) Uani 1 1 d . . . . .
H5 H 0.1992 0.5208 0.8439 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1301(2) 0.7126(3) 0.5305(3) 0.0371(9) Uani 1 1 d . . . . .
H21 H 0.0874 0.7580 0.5233 0.045 Uiso 1 1 calc R U . . .
C11 C 0.0547(2) -0.0177(3) 0.8762(2) 0.0409(10) Uani 1 1 d . . . . .
H11 H 0.0477 -0.0610 0.9183 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4470(2) 0.6361(3) 0.5071(3) 0.0363(9) Uani 1 1 d . . . . .
C6 C 0.1398(2) 0.4194(3) 0.9021(2) 0.0345(9) Uani 1 1 d . . . . .
H6 H 0.1358 0.4627 0.9450 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1803(2) 0.6906(3) 0.4770(2) 0.0361(9) Uani 1 1 d . . . . .
C16 C 0.4995(2) 0.6483(3) 0.5740(3) 0.0426(10) Uani 1 1 d . . . . .
H16 H 0.5501 0.6748 0.5772 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4626(2) 0.6137(3) 0.6357(3) 0.0359(9) Uani 1 1 d . . . . .
C10 C 0.0750(2) 0.0869(3) 0.8885(2) 0.0360(9) Uani 1 1 d . . . . .
H10 H 0.0816 0.1147 0.9389 0.043 Uiso 1 1 calc R U . . .
B1 B 0.3027(3) 0.5666(4) 0.4776(3) 0.0338(10) Uani 1 1 d . . . . .
C14 C 0.4943(2) 0.6108(4) 0.7205(3) 0.0476(11) Uani 1 1 d . . . . .
H14A H 0.4643 0.6573 0.7488 0.071 Uiso 1 1 calc R U . . .
H14B H 0.5481 0.6330 0.7275 0.071 Uiso 1 1 calc R U . . .
H14C H 0.4909 0.5404 0.7399 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4570(3) 0.6565(4) 0.4233(3) 0.0517(12) Uani 1 1 d . . . . .
H18A H 0.4473 0.5927 0.3935 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5095 0.6800 0.4206 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4206 0.7097 0.4020 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2908(2) 0.2765(3) 0.4591(3) 0.0395(10) Uani 1 1 d . . . . .
H26 H 0.2896 0.2116 0.4340 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2899(2) 0.3733(3) 0.4242(2) 0.0364(9) Uani 1 1 d . . . . .
C23 C 0.1815(3) 0.7353(4) 0.3973(3) 0.0529(12) Uani 1 1 d . . . . .
H23A H 0.2279 0.7772 0.3970 0.079 Uiso 1 1 calc R U . . .
H23B H 0.1360 0.7785 0.3834 0.079 Uiso 1 1 calc R U . . .
H23C H 0.1815 0.6790 0.3601 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2945(3) 0.8556(4) 0.6280(4) 0.0623(15) Uani 1 1 d . . . . .
H29 H 0.2787 0.7814 0.6274 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2875(3) 0.4017(4) 0.3399(2) 0.0493(12) Uani 1 1 d . . . . .
H28A H 0.2419 0.4437 0.3234 0.074 Uiso 1 1 calc R U . . .
H28B H 0.2855 0.3387 0.3089 0.074 Uiso 1 1 calc R U . . .
H28C H 0.3337 0.4411 0.3330 0.074 Uiso 1 1 calc R U . . .
H1 H 0.306(2) 0.589(3) 0.417(2) 0.034(11) 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
Pt1 N8 2.000(3) . ?
Pt1 N7 2.034(3) . ?
Pt1 Cl1 2.2825(8) . ?
Pt1 Cl2 2.2977(8) . ?
W1 C1 1.833(4) . ?
W1 C3 1.994(4) . ?
W1 C2 2.020(4) . ?
W1 N5 2.191(3) . ?
W1 N3 2.210(3) . ?
W1 N1 2.286(3) . ?
Cl4 C29 1.722(5) . ?
Cl5 C29 1.762(6) . ?
N8 C13 1.344(5) . ?
N8 C9 1.356(4) . ?
Cl3 C29 1.710(6) . ?
N7 C4 1.367(4) . ?
N7 C8 1.368(4) . ?
N1 C15 1.342(5) . ?
N1 N2 1.374(4) . ?
C1 C4 1.440(5) . ?
N3 C25 1.348(5) . ?
N3 N4 1.376(4) . ?
N2 C17 1.349(5) . ?
N2 B1 1.541(6) . ?
N5 C20 1.354(5) . ?
N5 N6 1.376(4) . ?
C9 C10 1.378(5) . ?
C9 C8 1.466(5) . ?
O1 C3 1.137(5) . ?
C8 C7 1.379(5) . ?
N6 C22 1.351(5) . ?
N6 B1 1.543(5) . ?
N4 C27 1.358(5) . ?
N4 B1 1.530(6) . ?
C4 C5 1.406(5) . ?
C13 C12 1.373(5) . ?
C13 H13 0.9300 . ?
O2 C2 1.124(5) . ?
C25 C26 1.386(6) . ?
C25 C24 1.491(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 C20 1.488(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C12 C11 1.372(6) . ?
C12 H12 0.9300 . ?
C20 C21 1.380(6) . ?
C7 C6 1.384(6) . ?
C7 H7 0.9300 . ?
C5 C6 1.369(5) . ?
C5 H5 0.9300 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C11 C10 1.382(6) . ?
C11 H11 0.9300 . ?
C17 C16 1.371(6) . ?
C17 C18 1.500(6) . ?
C6 H6 0.9300 . ?
C22 C23 1.488(6) . ?
C16 C15 1.383(6) . ?
C16 H16 0.9300 . ?
C15 C14 1.486(6) . ?
C10 H10 0.9300 . ?
B1 H1 1.09(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 C27 1.368(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.492(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
N8 Pt1 N7 81.17(11) . . ?
N8 Pt1 Cl1 173.95(9) . . ?
N7 Pt1 Cl1 95.87(8) . . ?
N8 Pt1 Cl2 92.75(9) . . ?
N7 Pt1 Cl2 172.80(8) . . ?
Cl1 Pt1 Cl2 89.81(3) . . ?
C1 W1 C3 84.96(16) . . ?
C1 W1 C2 87.07(17) . . ?
C3 W1 C2 86.91(17) . . ?
C1 W1 N5 99.41(13) . . ?
C3 W1 N5 94.62(15) . . ?
C2 W1 N5 173.44(15) . . ?
C1 W1 N3 105.24(13) . . ?
C3 W1 N3 169.79(14) . . ?
C2 W1 N3 93.72(14) . . ?
N5 W1 N3 83.65(11) . . ?
C1 W1 N1 173.39(13) . . ?
C3 W1 N1 88.44(14) . . ?
C2 W1 N1 92.27(15) . . ?
N5 W1 N1 81.40(11) . . ?
N3 W1 N1 81.36(11) . . ?
C13 N8 C9 119.4(3) . . ?
C13 N8 Pt1 127.0(2) . . ?
C9 N8 Pt1 113.5(2) . . ?
C4 N7 C8 118.4(3) . . ?
C4 N7 Pt1 130.1(2) . . ?
C8 N7 Pt1 110.7(2) . . ?
C15 N1 N2 106.7(3) . . ?
C15 N1 W1 134.0(3) . . ?
N2 N1 W1 118.5(2) . . ?
C4 C1 W1 164.6(3) . . ?
C25 N3 N4 106.9(3) . . ?
C25 N3 W1 132.5(3) . . ?
N4 N3 W1 120.5(2) . . ?
C17 N2 N1 109.6(3) . . ?
C17 N2 B1 129.9(3) . . ?
N1 N2 B1 120.5(3) . . ?
C20 N5 N6 106.4(3) . . ?
C20 N5 W1 132.1(3) . . ?
N6 N5 W1 121.4(2) . . ?
N8 C9 C10 120.8(4) . . ?
N8 C9 C8 115.1(3) . . ?
C10 C9 C8 124.0(3) . . ?
N7 C8 C7 122.5(3) . . ?
N7 C8 C9 114.6(3) . . ?
C7 C8 C9 122.9(3) . . ?
C22 N6 N5 109.6(3) . . ?
C22 N6 B1 130.5(3) . . ?
N5 N6 B1 119.8(3) . . ?
C27 N4 N3 109.2(3) . . ?
C27 N4 B1 130.1(3) . . ?
N3 N4 B1 120.2(3) . . ?
N7 C4 C5 119.2(3) . . ?
N7 C4 C1 121.9(3) . . ?
C5 C4 C1 118.8(3) . . ?
N8 C13 C12 121.5(4) . . ?
N8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O1 C3 W1 176.1(4) . . ?
N3 C25 C26 109.1(4) . . ?
N3 C25 C24 122.3(4) . . ?
C26 C25 C24 128.6(4) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C2 W1 175.7(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N5 C20 C21 109.4(3) . . ?
N5 C20 C19 121.8(3) . . ?
C21 C20 C19 128.8(4) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C22 C21 C20 106.9(3) . . ?
C22 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N2 C17 C16 107.5(4) . . ?
N2 C17 C18 122.7(4) . . ?
C16 C17 C18 129.8(4) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N6 C22 C21 107.7(3) . . ?
N6 C22 C23 123.3(4) . . ?
C21 C22 C23 129.0(4) . . ?
C17 C16 C15 106.9(4) . . ?
C17 C16 H16 126.5 . . ?
C15 C16 H16 126.5 . . ?
N1 C15 C16 109.3(4) . . ?
N1 C15 C14 122.6(4) . . ?
C16 C15 C14 128.2(4) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N4 B1 N2 108.3(3) . . ?
N4 B1 N6 108.8(3) . . ?
N2 B1 N6 109.6(3) . . ?
N4 B1 H1 109(2) . . ?
N2 B1 H1 109(2) . . ?
N6 B1 H1 112(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 C26 C25 107.1(3) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
N4 C27 C26 107.7(4) . . ?
N4 C27 C28 122.4(4) . . ?
C26 C27 C28 129.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl3 C29 Cl4 114.1(3) . . ?
Cl3 C29 Cl5 108.1(3) . . ?
Cl4 C29 Cl5 107.2(3) . . ?
Cl3 C29 H29 109.1 . . ?
Cl4 C29 H29 109.1 . . ?
Cl5 C29 H29 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         1.371
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1968085'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H41 B N8 O2 Rh W, F6 P'
_chemical_formula_sum            'C36 H41 B F6 N8 O2 P Rh W'
_chemical_formula_weight         1060.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8374(6)
_cell_length_b                   13.7806(5)
_cell_length_c                   14.5580(7)
_cell_angle_alpha                108.818(4)
_cell_angle_beta                 110.939(4)
_cell_angle_gamma                105.013(4)
_cell_volume                     2062.60(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5468
_cell_measurement_theta_min      4.2040
_cell_measurement_theta_max      70.8880

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    9.286
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            11288
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.741
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7246
_reflns_number_gt                6337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+3.4115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7246
_refine_ls_number_parameters     537
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.57170(2) 0.28508(2) 0.26802(2) 0.03158(10) Uani 1 1 d . . . . .
Rh1 Rh 0.81654(4) 0.70005(3) 0.54449(3) 0.02985(11) Uani 1 1 d . . . . .
P1 P 1.0573(2) 0.7598(2) 0.14026(19) 0.0546(5) Uani 0.873(3) 1 d D . P A 1
N5 N 0.4668(4) 0.3742(4) 0.2054(4) 0.0311(9) Uani 1 1 d . . . . .
F3 F 1.0227(9) 0.7196(11) 0.2192(14) 0.071(2) Uani 0.873(3) 1 d D . P A 1
O2 O 0.4400(5) 0.2247(4) 0.4008(4) 0.0521(11) Uani 1 1 d . . . . .
N7 N 0.7900(4) 0.5632(4) 0.5884(3) 0.0282(9) Uani 1 1 d . . . . .
N3 N 0.6499(5) 0.3114(4) 0.1612(4) 0.0382(11) Uani 1 1 d . . . . .
F6 F 1.0920(5) 0.7941(5) 0.0566(5) 0.0654(13) Uani 0.873(3) 1 d D . P A 1
O1 O 0.7042(5) 0.1347(4) 0.3280(4) 0.0586(13) Uani 1 1 d . . . . .
N8 N 0.8379(4) 0.7813(4) 0.7028(4) 0.0355(10) Uani 1 1 d . . . . .
N1 N 0.4217(5) 0.1322(4) 0.1062(4) 0.0382(11) Uani 1 1 d . . . . .
N4 N 0.5735(5) 0.2910(4) 0.0561(4) 0.0379(11) Uani 1 1 d . . . . .
N6 N 0.4209(4) 0.3522(4) 0.0958(4) 0.0345(10) Uani 1 1 d . . . . .
F1 F 0.9579(5) 0.8107(5) 0.1199(4) 0.0666(14) Uani 0.873(3) 1 d D . P A 1
F4 F 0.9576(6) 0.6398(5) 0.0368(5) 0.0720(15) Uani 0.873(3) 1 d D . P A 1
N2 N 0.3762(4) 0.1459(4) 0.0129(4) 0.0375(11) Uani 1 1 d . . . . .
F5 F 1.1582(6) 0.7105(6) 0.1599(6) 0.0737(16) Uani 0.873(3) 1 d D . P A 1
F2 F 1.1590(7) 0.8798(6) 0.2402(5) 0.0880(19) Uani 0.873(3) 1 d D . P A 1
C30 C 0.3636(5) 0.4193(5) 0.0786(5) 0.0353(12) Uani 1 1 d . . . . .
C33 C 0.7623(5) 0.3338(5) 0.1718(5) 0.0369(12) Uani 1 1 d . . . . .
C27 C 0.4718(5) 0.5009(5) 0.3742(5) 0.0348(12) Uani 1 1 d . . . . .
H27A H 0.442104 0.440136 0.390045 0.052 Uiso 1 1 calc R U . . .
H27B H 0.436350 0.552952 0.391857 0.052 Uiso 1 1 calc R U . . .
H27C H 0.559848 0.539598 0.417913 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3719(5) 0.4849(5) 0.1776(4) 0.0333(11) Uani 1 1 d . . . . .
H29 H 0.340629 0.538800 0.190414 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7633(6) 0.6107(5) 0.3698(4) 0.0364(12) Uani 1 1 d . . . . .
H18 H 0.708162 0.530191 0.333815 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7600(6) 0.3293(5) 0.0749(6) 0.0436(14) Uani 1 1 d . . . . .
H34 H 0.826320 0.342656 0.061141 0.052 Uiso 1 1 calc R U . . .
C28 C 0.4363(5) 0.4544(4) 0.2545(4) 0.0304(11) Uani 1 1 d . . . . .
C1 C 0.6870(5) 0.3951(5) 0.4096(5) 0.0336(11) Uani 1 1 d . . . . .
C8 C 0.8342(5) 0.6062(5) 0.7001(4) 0.0337(11) Uani 1 1 d . . . . .
C9 C 0.8454(5) 0.7209(5) 0.7580(4) 0.0340(12) Uani 1 1 d . . . . .
C15 C 0.7778(6) 0.8202(5) 0.4935(5) 0.0403(13) Uani 1 1 d . . . . .
H15 H 0.750572 0.867117 0.537461 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2849(6) 0.0468(5) -0.0723(5) 0.0452(15) Uani 1 1 d . . . . .
C17 C 0.7211(6) 0.6728(6) 0.3056(5) 0.0448(14) Uani 1 1 d . . . . .
H17A H 0.647358 0.619296 0.235721 0.054 Uiso 1 1 calc R U . . .
H17B H 0.784448 0.705954 0.289325 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7575(5) 0.4511(5) 0.5288(4) 0.0316(11) Uani 1 1 d . . . . .
C35 C 0.6402(6) 0.3012(5) 0.0029(5) 0.0405(13) Uani 1 1 d . . . . .
C19 C 0.8865(6) 0.6369(5) 0.4364(5) 0.0402(13) Uani 1 1 d . . . . .
H19 H 0.902185 0.571233 0.437293 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6541(6) 0.1881(5) 0.3035(5) 0.0417(14) Uani 1 1 d . . . . .
C32 C 0.8696(6) 0.3571(6) 0.2755(6) 0.0478(15) Uani 1 1 d . . . . .
H32A H 0.848457 0.370104 0.333978 0.072 Uiso 1 1 calc R U . . .
H32B H 0.939230 0.422942 0.296479 0.072 Uiso 1 1 calc R U . . .
H32C H 0.889646 0.293277 0.262431 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3034(6) 0.4163(6) -0.0318(5) 0.0446(14) Uani 1 1 d . . . . .
H31A H 0.365224 0.445710 -0.050238 0.067 Uiso 1 1 calc R U . . .
H31B H 0.257959 0.461710 -0.029018 0.067 Uiso 1 1 calc R U . . .
H31C H 0.248276 0.339692 -0.087158 0.067 Uiso 1 1 calc R U . . .
C14 C 0.9056(6) 0.8548(5) 0.5451(5) 0.0400(13) Uani 1 1 d . . . . .
H14 H 0.950416 0.920906 0.618338 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8585(5) 0.5422(5) 0.7544(5) 0.0359(12) Uani 1 1 d . . . . .
H7 H 0.890445 0.574170 0.830889 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8464(6) 0.8871(5) 0.7524(5) 0.0413(13) Uani 1 1 d . . . . .
H13 H 0.842807 0.930049 0.714406 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7812(5) 0.3851(5) 0.5812(5) 0.0393(13) Uani 1 1 d . . . . .
H5 H 0.760490 0.309157 0.539439 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8572(6) 0.7624(5) 0.8640(5) 0.0445(14) Uani 1 1 d . . . . .
H10 H 0.861261 0.718936 0.901427 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8356(6) 0.4319(6) 0.6957(5) 0.0429(14) Uani 1 1 d . . . . .
H6 H 0.856129 0.389557 0.731781 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4824(6) 0.2441(5) 0.3484(5) 0.0403(14) Uani 1 1 d . . . . .
C21 C 0.9809(6) 0.8434(6) 0.4840(6) 0.0512(16) Uani 1 1 d . . . . .
H21A H 0.940459 0.846835 0.415449 0.061 Uiso 1 1 calc R U . . .
H21B H 1.061687 0.906506 0.529299 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2732(7) -0.0318(6) -0.0350(6) 0.0540(18) Uani 1 1 d . . . . .
H24 H 0.218258 -0.107828 -0.076584 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5834(7) 0.2818(6) -0.1147(6) 0.0532(17) Uani 1 1 d . . . . .
H36A H 0.520336 0.205843 -0.161767 0.080 Uiso 1 1 calc R U . . .
H36B H 0.645524 0.292645 -0.137136 0.080 Uiso 1 1 calc R U . . .
H36C H 0.547969 0.334326 -0.120438 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6941(7) 0.7660(6) 0.3699(5) 0.0492(16) Uani 1 1 d . . . . .
H16A H 0.704192 0.823585 0.345106 0.059 Uiso 1 1 calc R U . . .
H16B H 0.609198 0.734222 0.354051 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2130(7) 0.0345(6) -0.1859(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.173489 0.084968 -0.181294 0.088 Uiso 1 1 calc R U . . .
H26B H 0.151749 -0.042033 -0.234125 0.088 Uiso 1 1 calc R U . . .
H26C H 0.267768 0.052777 -0.214693 0.088 Uiso 1 1 calc R U . . .
C11 C 0.8627(6) 0.8692(6) 0.9123(5) 0.0467(15) Uani 1 1 d . . . . .
H11 H 0.868139 0.897679 0.981966 0.056 Uiso 1 1 calc R U . . .
C23 C 0.3591(6) 0.0230(5) 0.0773(6) 0.0478(16) Uani 1 1 d . . . . .
C12 C 0.8601(6) 0.9324(6) 0.8573(5) 0.0466(15) Uani 1 1 d . . . . .
H12 H 0.867536 1.005698 0.890396 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9956(6) 0.7338(7) 0.4581(6) 0.0514(16) Uani 1 1 d . . . . .
H20A H 1.007354 0.713241 0.393424 0.062 Uiso 1 1 calc R U . . .
H20B H 1.068883 0.745657 0.519763 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3831(7) -0.0243(6) 0.1565(7) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.461887 -0.026793 0.176681 0.092 Uiso 1 1 calc R U . . .
H22B H 0.320136 -0.099477 0.122629 0.092 Uiso 1 1 calc R U . . .
H22C H 0.383011 0.022586 0.221535 0.092 Uiso 1 1 calc R U . . .
B1 B 0.4357(6) 0.2599(6) 0.0145(5) 0.0366(14) Uani 1 1 d . . . . .
F6A F 1.214(4) 0.768(4) 0.225(4) 0.0654(13) Uani 0.127(3) 1 d D . P A 2
P1A P 1.1184(16) 0.8181(15) 0.2441(13) 0.0546(5) Uani 0.127(3) 1 d D . P A 2
F2A F 1.224(4) 0.944(3) 0.308(4) 0.0880(19) Uani 0.127(3) 1 d D . P A 2
F3A F 1.046(4) 0.879(3) 0.289(3) 0.071(2) Uani 0.127(3) 1 d D . P A 2
F1A F 1.056(4) 0.831(4) 0.133(2) 0.0666(14) Uani 0.127(3) 1 d D . P A 2
F5A F 1.188(3) 0.827(4) 0.364(2) 0.0737(16) Uani 0.127(3) 1 d D . P A 2
F4A F 1.001(8) 0.715(7) 0.218(11) 0.0720(15) Uani 0.127(3) 1 d D . P A 2
H1 H 0.400(5) 0.259(4) -0.065(4) 0.019(13) 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 C1 1.838(6) . ?
W1 C2 1.990(6) . ?
W1 C3 2.014(7) . ?
W1 N5 2.203(4) . ?
W1 N3 2.203(5) . ?
W1 N1 2.270(5) . ?
Rh1 N8 2.089(5) . ?
Rh1 C15 2.120(6) . ?
Rh1 C19 2.138(5) . ?
Rh1 C14 2.138(6) . ?
Rh1 N7 2.164(4) . ?
Rh1 C18 2.180(5) . ?
P1 F3 1.572(12) . ?
P1 F2 1.591(7) . ?
P1 F5 1.593(6) . ?
P1 F1 1.593(5) . ?
P1 F6 1.600(5) . ?
P1 F4 1.600(6) . ?
N5 C28 1.342(7) . ?
N5 N6 1.381(6) . ?
O2 C3 1.141(8) . ?
N7 C4 1.362(7) . ?
N7 C8 1.365(7) . ?
N3 C33 1.334(8) . ?
N3 N4 1.374(7) . ?
O1 C2 1.154(8) . ?
N8 C9 1.329(8) . ?
N8 C13 1.357(8) . ?
N1 C23 1.345(8) . ?
N1 N2 1.370(7) . ?
N4 C35 1.354(8) . ?
N4 B1 1.534(9) . ?
N6 C30 1.353(7) . ?
N6 B1 1.540(7) . ?
N2 C25 1.348(8) . ?
N2 B1 1.547(9) . ?
C30 C29 1.380(8) . ?
C30 C31 1.496(8) . ?
C33 C34 1.381(9) . ?
C33 C32 1.500(9) . ?
C27 C28 1.488(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C28 1.392(8) . ?
C29 H29 0.9300 . ?
C18 C19 1.398(9) . ?
C18 C17 1.514(9) . ?
C18 H18 0.9800 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9300 . ?
C1 C4 1.441(8) . ?
C8 C7 1.384(8) . ?
C8 C9 1.472(8) . ?
C9 C10 1.397(8) . ?
C15 C14 1.402(9) . ?
C15 C16 1.512(8) . ?
C15 H15 0.9800 . ?
C25 C24 1.357(11) . ?
C25 C26 1.505(10) . ?
C17 C16 1.527(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 C5 1.390(8) . ?
C35 C36 1.498(9) . ?
C19 C20 1.512(9) . ?
C19 H19 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 C21 1.535(9) . ?
C14 H14 0.9800 . ?
C7 C6 1.371(9) . ?
C7 H7 0.9300 . ?
C13 C12 1.375(9) . ?
C13 H13 0.9300 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C21 C20 1.513(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C23 1.393(10) . ?
C24 H24 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 C12 1.358(10) . ?
C11 H11 0.9300 . ?
C23 C22 1.478(11) . ?
C12 H12 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
B1 H1 1.08(5) . ?
F6A P1A 1.617(19) . ?
P1A F3A 1.58(2) . ?
P1A F2A 1.59(2) . ?
P1A F5A 1.596(19) . ?
P1A F4A 1.60(2) . ?
P1A F1A 1.615(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C2 85.5(2) . . ?
C1 W1 C3 81.4(2) . . ?
C2 W1 C3 86.1(3) . . ?
C1 W1 N5 102.1(2) . . ?
C2 W1 N5 172.2(2) . . ?
C3 W1 N5 96.3(2) . . ?
C1 W1 N3 105.8(2) . . ?
C2 W1 N3 94.0(2) . . ?
C3 W1 N3 172.8(2) . . ?
N5 W1 N3 82.65(17) . . ?
C1 W1 N1 170.9(2) . . ?
C2 W1 N1 89.3(2) . . ?
C3 W1 N1 90.8(2) . . ?
N5 W1 N1 83.29(17) . . ?
N3 W1 N1 82.06(19) . . ?
N8 Rh1 C15 95.8(2) . . ?
N8 Rh1 C19 151.4(2) . . ?
C15 Rh1 C19 97.9(2) . . ?
N8 Rh1 C14 93.7(2) . . ?
C15 Rh1 C14 38.4(2) . . ?
C19 Rh1 C14 81.9(2) . . ?
N8 Rh1 N7 78.66(18) . . ?
C15 Rh1 N7 159.4(2) . . ?
C19 Rh1 N7 96.0(2) . . ?
C14 Rh1 N7 160.2(2) . . ?
N8 Rh1 C18 170.8(2) . . ?
C15 Rh1 C18 80.6(2) . . ?
C19 Rh1 C18 37.8(2) . . ?
C14 Rh1 C18 88.7(2) . . ?
N7 Rh1 C18 101.7(2) . . ?
F3 P1 F2 92.4(6) . . ?
F3 P1 F5 88.8(5) . . ?
F2 P1 F5 89.6(4) . . ?
F3 P1 F1 92.3(5) . . ?
F2 P1 F1 89.9(4) . . ?
F5 P1 F1 178.8(3) . . ?
F3 P1 F6 177.0(6) . . ?
F2 P1 F6 89.9(3) . . ?
F5 P1 F6 89.2(3) . . ?
F1 P1 F6 89.7(3) . . ?
F3 P1 F4 89.7(6) . . ?
F2 P1 F4 177.7(4) . . ?
F5 P1 F4 89.7(4) . . ?
F1 P1 F4 90.8(3) . . ?
F6 P1 F4 88.0(3) . . ?
C28 N5 N6 106.9(4) . . ?
C28 N5 W1 132.6(4) . . ?
N6 N5 W1 120.5(3) . . ?
C4 N7 C8 118.2(5) . . ?
C4 N7 Rh1 131.2(4) . . ?
C8 N7 Rh1 109.7(4) . . ?
C33 N3 N4 107.4(5) . . ?
C33 N3 W1 132.5(4) . . ?
N4 N3 W1 119.7(4) . . ?
C9 N8 C13 119.1(5) . . ?
C9 N8 Rh1 114.4(4) . . ?
C13 N8 Rh1 126.5(4) . . ?
C23 N1 N2 107.2(5) . . ?
C23 N1 W1 134.1(5) . . ?
N2 N1 W1 118.7(4) . . ?
C35 N4 N3 108.8(5) . . ?
C35 N4 B1 129.8(5) . . ?
N3 N4 B1 121.4(5) . . ?
C30 N6 N5 109.3(4) . . ?
C30 N6 B1 130.5(5) . . ?
N5 N6 B1 120.2(5) . . ?
C25 N2 N1 109.3(5) . . ?
C25 N2 B1 129.9(5) . . ?
N1 N2 B1 120.7(4) . . ?
N6 C30 C29 108.0(5) . . ?
N6 C30 C31 122.7(5) . . ?
C29 C30 C31 129.3(5) . . ?
N3 C33 C34 109.6(5) . . ?
N3 C33 C32 122.3(6) . . ?
C34 C33 C32 128.1(5) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C28 106.3(5) . . ?
C30 C29 H29 126.8 . . ?
C28 C29 H29 126.8 . . ?
C19 C18 C17 124.4(6) . . ?
C19 C18 Rh1 69.5(3) . . ?
C17 C18 Rh1 112.9(4) . . ?
C19 C18 H18 114.0 . . ?
C17 C18 H18 114.0 . . ?
Rh1 C18 H18 114.0 . . ?
C35 C34 C33 106.5(5) . . ?
C35 C34 H34 126.8 . . ?
C33 C34 H34 126.8 . . ?
N5 C28 C29 109.6(5) . . ?
N5 C28 C27 122.3(5) . . ?
C29 C28 C27 128.1(5) . . ?
C4 C1 W1 160.0(5) . . ?
N7 C8 C7 121.7(5) . . ?
N7 C8 C9 116.3(5) . . ?
C7 C8 C9 121.8(5) . . ?
N8 C9 C10 121.4(5) . . ?
N8 C9 C8 117.0(5) . . ?
C10 C9 C8 121.6(6) . . ?
C14 C15 C16 125.2(6) . . ?
C14 C15 Rh1 71.5(3) . . ?
C16 C15 Rh1 111.5(4) . . ?
C14 C15 H15 113.7 . . ?
C16 C15 H15 113.7 . . ?
Rh1 C15 H15 113.7 . . ?
N2 C25 C24 108.1(6) . . ?
N2 C25 C26 122.4(6) . . ?
C24 C25 C26 129.5(6) . . ?
C18 C17 C16 111.9(5) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N7 C4 C5 120.9(5) . . ?
N7 C4 C1 121.0(5) . . ?
C5 C4 C1 117.8(5) . . ?
N4 C35 C34 107.9(6) . . ?
N4 C35 C36 122.2(6) . . ?
C34 C35 C36 129.9(6) . . ?
C18 C19 C20 124.8(6) . . ?
C18 C19 Rh1 72.8(3) . . ?
C20 C19 Rh1 109.1(4) . . ?
C18 C19 H19 114.2 . . ?
C20 C19 H19 114.2 . . ?
Rh1 C19 H19 114.2 . . ?
O1 C2 W1 177.6(6) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C14 C21 124.7(6) . . ?
C15 C14 Rh1 70.1(3) . . ?
C21 C14 Rh1 112.3(4) . . ?
C15 C14 H14 113.9 . . ?
C21 C14 H14 113.9 . . ?
Rh1 C14 H14 113.9 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N8 C13 C12 121.7(6) . . ?
N8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C7 C6 C5 118.4(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O2 C3 W1 175.0(5) . . ?
C20 C21 C14 112.3(6) . . ?
C20 C21 H21A 109.2 . . ?
C14 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C14 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C25 C24 C23 107.1(6) . . ?
C25 C24 H24 126.5 . . ?
C23 C24 H24 126.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 C17 112.2(5) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C23 C24 108.4(7) . . ?
N1 C23 C22 122.9(6) . . ?
C24 C23 C22 128.7(6) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C19 C20 C21 113.3(6) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 B1 N6 108.7(5) . . ?
N4 B1 N2 108.2(5) . . ?
N6 B1 N2 109.0(5) . . ?
N4 B1 H1 106(3) . . ?
N6 B1 H1 110(3) . . ?
N2 B1 H1 115(3) . . ?
F3A P1A F2A 83(3) . . ?
F3A P1A F5A 88(2) . . ?
F2A P1A F5A 80(2) . . ?
F3A P1A F4A 77(5) . . ?
F2A P1A F4A 157(5) . . ?
F5A P1A F4A 88(5) . . ?
F3A P1A F1A 87.7(19) . . ?
F2A P1A F1A 92(2) . . ?
F5A P1A F1A 171(3) . . ?
F4A P1A F1A 98(5) . . ?
F3A P1A F6A 168(2) . . ?
F2A P1A F6A 90(3) . . ?
F5A P1A F6A 81(2) . . ?
F4A P1A F6A 107(5) . . ?
F1A P1A F6A 103(2) . . ?

_refine_diff_density_max         2.307
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1968084'
loop_
_audit_author_name
_audit_author_address
'Benjamin Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 B Br N8 O5 Re W, C H2 Cl2'
_chemical_formula_sum            'C32 H31 B Br Cl2 N8 O5 Re W'
_chemical_formula_weight         1139.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.07780(10)
_cell_length_b                   12.51640(10)
_cell_length_c                   17.18700(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.4230(10)
_cell_angle_gamma                90
_cell_volume                     3856.29(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    37838
_cell_measurement_theta_min      4.3040
_cell_measurement_theta_max      70.5950

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    14.379
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            68065
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.308
_diffrn_reflns_theta_max         70.726
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7360
_reflns_number_gt                7005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+9.0424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7360
_refine_ls_number_parameters     480
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.63599(2) 0.57863(2) 0.32450(2) 0.02351(6) Uani 1 1 d D . . . .
W1 W 0.80023(2) 0.85851(2) 0.45905(2) 0.02409(6) Uani 1 1 d . . . . .
Br1 Br 0.51616(3) 0.68669(4) 0.34095(3) 0.03108(13) Uani 0.9196(14) 1 d D . P A
1
Cl2 Cl 0.67022(17) 0.16768(19) 0.56937(14) 0.1155(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77084(17) 0.3262(2) 0.5153(2) 0.1516(13) Uani 1 1 d . . . . .
O3 O 0.70850(16) 0.7794(2) 0.26445(16) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.58194(16) 0.5417(3) 0.15032(15) 0.0388(7) Uani 1 1 d . . . . .
N7 N 0.66093(16) 0.5817(2) 0.45444(17) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.74919(19) 0.9024(3) 0.62425(17) 0.0451(7) Uani 1 1 d . . . . .
N8 N 0.57261(17) 0.4470(2) 0.36347(18) 0.0267(6) Uani 1 1 d . . . . .
N2 N 0.87024(18) 1.0792(3) 0.41574(19) 0.0298(7) Uani 1 1 d . . . . .
O2 O 0.91664(17) 0.7035(3) 0.55110(18) 0.0461(8) Uani 1 1 d . . . . .
N3 N 0.85173(17) 0.8530(3) 0.34963(18) 0.0273(6) Uani 1 1 d . . . . .
N5 N 0.72130(17) 0.9709(3) 0.39378(17) 0.0270(6) Uani 1 1 d . . . . .
N6 N 0.74497(17) 1.0421(3) 0.34078(18) 0.0287(7) Uani 1 1 d . . . . .
N4 N 0.85721(17) 0.9444(3) 0.30654(18) 0.0294(7) Uani 1 1 d . . . . .
N1 N 0.87403(17) 1.0072(3) 0.47687(18) 0.0288(7) Uani 1 1 d . . . . .
O5A O 0.77475(19) 0.4466(3) 0.3029(2) 0.0433(8) Uani 0.9196(14) 1 d D . P A 1
C30 C 0.6845(2) 0.7056(3) 0.2907(2) 0.0275(8) Uani 1 1 d . . . . .
C32A C 0.7232(3) 0.4954(4) 0.3116(3) 0.0329(10) Uani 0.9196(14) 1 d D . P A 1
C8 C 0.6263(2) 0.5033(3) 0.4921(2) 0.0279(8) Uani 1 1 d . . . . .
C9 C 0.5765(2) 0.4309(3) 0.4414(2) 0.0276(8) Uani 1 1 d . . . . .
C1 C 0.7431(2) 0.7379(3) 0.4643(2) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.7666(2) 0.8898(3) 0.5630(2) 0.0316(8) Uani 1 1 d . . . . .
C25 C 0.6475(2) 0.9860(3) 0.3926(2) 0.0289(8) Uani 1 1 d . . . . .
C4 C 0.7078(2) 0.6496(3) 0.4991(2) 0.0268(7) Uani 1 1 d . . . . .
C17 C 0.9087(2) 1.1684(3) 0.4396(3) 0.0363(9) Uani 1 1 d . . . . .
C5 C 0.7215(2) 0.6367(3) 0.5814(2) 0.0311(8) Uani 1 1 d . . . . .
H5 H 0.754951 0.681902 0.611061 0.037 Uiso 1 1 calc R U . . .
C16 C 0.9386(2) 1.1531(3) 0.5168(3) 0.0385(10) Uani 1 1 d . . . . .
H16 H 0.968059 1.201123 0.548495 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8773(2) 0.7638(3) 0.5170(2) 0.0325(8) Uani 1 1 d . . . . .
C31 C 0.6033(2) 0.5569(3) 0.2156(2) 0.0305(8) Uani 1 1 d . . . . .
C27 C 0.6860(2) 1.0997(3) 0.3072(2) 0.0319(8) Uani 1 1 d . . . . .
C6 C 0.6859(3) 0.5582(3) 0.6177(2) 0.0363(9) Uani 1 1 d . . . . .
H6 H 0.694705 0.549855 0.671844 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6020(2) 0.9251(4) 0.4440(3) 0.0373(9) Uani 1 1 d . . . . .
H24A H 0.609335 0.849891 0.437253 0.056 Uiso 1 1 calc R U . . .
H24B H 0.550168 0.942116 0.430006 0.056 Uiso 1 1 calc R U . . .
H24C H 0.617096 0.944191 0.497791 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5263(2) 0.3843(3) 0.3149(2) 0.0311(8) Uani 1 1 d . . . . .
H13 H 0.523378 0.394978 0.261091 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8829(2) 0.7739(3) 0.3126(2) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.9163(2) 1.0520(3) 0.5381(2) 0.0327(8) Uani 1 1 d . . . . .
C7 C 0.6370(2) 0.4917(3) 0.5728(2) 0.0342(9) Uani 1 1 d . . . . .
H7 H 0.611270 0.439214 0.596639 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4837(2) 0.3057(3) 0.3421(2) 0.0373(9) Uani 1 1 d . . . . .
H12 H 0.451709 0.264934 0.307147 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6237(2) 1.0653(3) 0.3382(2) 0.0336(8) Uani 1 1 d . . . . .
H26 H 0.575221 1.090167 0.325331 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4885(3) 0.2877(4) 0.4214(3) 0.0433(10) Uani 1 1 d . . . . .
H11 H 0.460411 0.234158 0.440981 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5359(3) 0.3507(4) 0.4715(2) 0.0388(10) Uani 1 1 d . . . . .
H10 H 0.540524 0.339187 0.525357 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9079(2) 0.8144(4) 0.2453(2) 0.0388(9) Uani 1 1 d . . . . .
H21 H 0.931287 0.776215 0.208985 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8915(2) 0.9216(4) 0.2429(2) 0.0362(9) Uani 1 1 d . . . . .
C14 C 0.9341(3) 0.9976(4) 0.6159(3) 0.0437(10) Uani 1 1 d . . . . .
H14A H 0.893359 1.007172 0.645992 0.065 Uiso 1 1 calc R U . . .
H14B H 0.978548 1.028097 0.643684 0.065 Uiso 1 1 calc R U . . .
H14C H 0.941658 0.922729 0.607830 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8869(3) 0.6615(4) 0.3418(3) 0.0416(10) Uani 1 1 d . . . . .
H19A H 0.929107 0.653646 0.381360 0.062 Uiso 1 1 calc R U . . .
H19B H 0.891908 0.613848 0.299011 0.062 Uiso 1 1 calc R U . . .
H19C H 0.842058 0.644661 0.363742 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6934(3) 1.1867(4) 0.2493(3) 0.0421(10) Uani 1 1 d . . . . .
H28A H 0.721687 1.244621 0.274893 0.063 Uiso 1 1 calc R U . . .
H28B H 0.644786 1.211805 0.228179 0.063 Uiso 1 1 calc R U . . .
H28C H 0.718656 1.159655 0.207541 0.063 Uiso 1 1 calc R U . . .
B1 B 0.8283(2) 1.0513(4) 0.3341(3) 0.0315(9) Uani 1 1 d . . . . .
C18 C 0.9132(3) 1.2627(4) 0.3876(3) 0.0489(12) Uani 1 1 d . . . . .
H18A H 0.941235 1.244155 0.345741 0.073 Uiso 1 1 calc R U . . .
H18B H 0.937430 1.320519 0.417413 0.073 Uiso 1 1 calc R U . . .
H18C H 0.863779 1.284095 0.365991 0.073 Uiso 1 1 calc R U . . .
C23 C 0.9069(3) 1.0046(4) 0.1842(3) 0.0502(12) Uani 1 1 d . . . . .
H23A H 0.861256 1.040259 0.164476 0.075 Uiso 1 1 calc R U . . .
H23B H 0.927369 0.970980 0.141534 0.075 Uiso 1 1 calc R U . . .
H23C H 0.941888 1.055820 0.208876 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7346(5) 0.2002(8) 0.5099(7) 0.128(4) Uani 1 1 d . . . . .
H29A H 0.712229 0.188356 0.456163 0.154 Uiso 1 1 calc R U . . .
H29B H 0.775757 0.150449 0.520368 0.154 Uiso 1 1 calc R U . . .
Br1A Br 0.7398(3) 0.4528(5) 0.3316(4) 0.03108(13) Uani 0.0804(14) 1 d D . P A 2
C32 C 0.563(2) 0.686(3) 0.344(3) 0.0329(10) Uani 0.0804(14) 1 d D . P A 2
O5 O 0.5045(18) 0.731(3) 0.337(3) 0.0433(8) Uani 0.0804(14) 1 d D . P A 2
H1 H 0.837(3) 1.113(4) 0.297(3) 0.039(12) 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
Re1 C31 1.908(4) . ?
Re1 C32A 1.926(6) . ?
Re1 C30 1.940(4) . ?
Re1 C32 1.951(18) . ?
Re1 N8 2.162(3) . ?
Re1 N7 2.221(3) . ?
Re1 Br1A 2.441(7) . ?
Re1 Br1 2.6000(5) . ?
W1 C1 1.838(4) . ?
W1 C3 1.995(4) . ?
W1 C2 1.999(4) . ?
W1 N5 2.205(3) . ?
W1 N3 2.205(3) . ?
W1 N1 2.287(3) . ?
Cl2 C29 1.695(10) . ?
Cl1 C29 1.706(10) . ?
O3 C30 1.138(5) . ?
O4 C31 1.154(5) . ?
N7 C4 1.365(5) . ?
N7 C8 1.371(5) . ?
O1 C2 1.147(5) . ?
N8 C9 1.348(5) . ?
N8 C13 1.353(5) . ?
N2 C17 1.351(5) . ?
N2 N1 1.380(5) . ?
N2 B1 1.546(5) . ?
O2 C3 1.146(5) . ?
N3 C20 1.340(5) . ?
N3 N4 1.373(4) . ?
N5 C25 1.345(5) . ?
N5 N6 1.381(4) . ?
N6 C27 1.352(5) . ?
N6 B1 1.530(5) . ?
N4 C22 1.355(5) . ?
N4 B1 1.534(6) . ?
N1 C15 1.341(5) . ?
O5A C32A 1.141(7) . ?
C8 C7 1.383(5) . ?
C8 C9 1.478(5) . ?
C9 C10 1.383(6) . ?
C1 C4 1.443(5) . ?
C25 C26 1.393(6) . ?
C25 C24 1.492(6) . ?
C4 C5 1.413(5) . ?
C17 C16 1.381(6) . ?
C17 C18 1.488(6) . ?
C5 C6 1.369(6) . ?
C5 H5 0.9300 . ?
C16 C15 1.393(6) . ?
C16 H16 0.9300 . ?
C27 C26 1.374(6) . ?
C27 C28 1.494(6) . ?
C6 C7 1.376(6) . ?
C6 H6 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 C12 1.368(6) . ?
C13 H13 0.9300 . ?
C20 C21 1.390(6) . ?
C20 C19 1.493(6) . ?
C15 C14 1.497(6) . ?
C7 H7 0.9300 . ?
C12 C11 1.374(6) . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C11 C10 1.381(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C21 C22 1.375(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.500(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
B1 H1 1.03(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 O5 1.182(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Re1 C32A 87.99(18) . . ?
C31 Re1 C30 85.31(15) . . ?
C32A Re1 C30 90.01(18) . . ?
C31 Re1 C32 97.9(13) . . ?
C30 Re1 C32 80.3(15) . . ?
C31 Re1 N8 94.90(14) . . ?
C32A Re1 N8 95.61(17) . . ?
C30 Re1 N8 174.38(14) . . ?
C32 Re1 N8 94.1(15) . . ?
C31 Re1 N7 170.31(14) . . ?
C32A Re1 N7 93.55(16) . . ?
C30 Re1 N7 104.25(13) . . ?
C32 Re1 N7 82.4(13) . . ?
N8 Re1 N7 75.43(11) . . ?
C31 Re1 Br1A 95.51(18) . . ?
C30 Re1 Br1A 99.76(19) . . ?
C32 Re1 Br1A 166.5(13) . . ?
N8 Re1 Br1A 85.82(18) . . ?
N7 Re1 Br1A 84.59(16) . . ?
C31 Re1 Br1 91.36(12) . . ?
C32A Re1 Br1 178.53(13) . . ?
C30 Re1 Br1 91.25(11) . . ?
N8 Re1 Br1 83.13(8) . . ?
N7 Re1 Br1 86.87(8) . . ?
C1 W1 C3 81.28(16) . . ?
C1 W1 C2 83.06(16) . . ?
C3 W1 C2 86.80(16) . . ?
C1 W1 N5 102.61(14) . . ?
C3 W1 N5 176.02(14) . . ?
C2 W1 N5 94.47(14) . . ?
C1 W1 N3 108.55(14) . . ?
C3 W1 N3 93.57(14) . . ?
C2 W1 N3 168.32(14) . . ?
N5 W1 N3 84.41(11) . . ?
C1 W1 N1 169.58(13) . . ?
C3 W1 N1 93.37(14) . . ?
C2 W1 N1 87.74(14) . . ?
N5 W1 N1 82.92(11) . . ?
N3 W1 N1 80.57(12) . . ?
C4 N7 C8 118.0(3) . . ?
C4 N7 Re1 127.4(2) . . ?
C8 N7 Re1 114.6(2) . . ?
C9 N8 C13 118.4(3) . . ?
C9 N8 Re1 117.4(2) . . ?
C13 N8 Re1 124.1(2) . . ?
C17 N2 N1 109.7(3) . . ?
C17 N2 B1 129.4(3) . . ?
N1 N2 B1 120.9(3) . . ?
C20 N3 N4 107.1(3) . . ?
C20 N3 W1 132.7(3) . . ?
N4 N3 W1 120.1(2) . . ?
C25 N5 N6 106.9(3) . . ?
C25 N5 W1 132.3(3) . . ?
N6 N5 W1 120.8(2) . . ?
C27 N6 N5 109.3(3) . . ?
C27 N6 B1 131.1(3) . . ?
N5 N6 B1 119.3(3) . . ?
C22 N4 N3 109.4(3) . . ?
C22 N4 B1 129.9(3) . . ?
N3 N4 B1 120.6(3) . . ?
C15 N1 N2 107.0(3) . . ?
C15 N1 W1 135.1(3) . . ?
N2 N1 W1 117.3(2) . . ?
O3 C30 Re1 173.5(3) . . ?
O5A C32A Re1 179.0(5) . . ?
N7 C8 C7 122.3(3) . . ?
N7 C8 C9 116.1(3) . . ?
C7 C8 C9 121.5(3) . . ?
N8 C9 C10 121.2(4) . . ?
N8 C9 C8 116.4(3) . . ?
C10 C9 C8 122.5(3) . . ?
C4 C1 W1 158.5(3) . . ?
O1 C2 W1 176.0(4) . . ?
N5 C25 C26 109.2(3) . . ?
N5 C25 C24 122.8(4) . . ?
C26 C25 C24 128.0(4) . . ?
N7 C4 C5 120.5(3) . . ?
N7 C4 C1 121.3(3) . . ?
C5 C4 C1 118.2(3) . . ?
N2 C17 C16 107.4(4) . . ?
N2 C17 C18 122.6(4) . . ?
C16 C17 C18 130.0(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C17 C16 C15 106.7(4) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
O2 C3 W1 174.0(4) . . ?
O4 C31 Re1 178.0(4) . . ?
N6 C27 C26 108.0(4) . . ?
N6 C27 C28 122.6(4) . . ?
C26 C27 C28 129.4(4) . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 C13 C12 122.5(4) . . ?
N8 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N3 C20 C21 109.2(4) . . ?
N3 C20 C19 122.8(4) . . ?
C21 C20 C19 128.1(4) . . ?
N1 C15 C16 109.2(4) . . ?
N1 C15 C14 123.1(4) . . ?
C16 C15 C14 127.7(4) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C27 C26 C25 106.6(3) . . ?
C27 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C22 C21 C20 106.8(4) . . ?
C22 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
N4 C22 C21 107.5(4) . . ?
N4 C22 C23 122.8(4) . . ?
C21 C22 C23 129.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 B1 N4 109.6(3) . . ?
N6 B1 N2 108.7(3) . . ?
N4 B1 N2 109.3(3) . . ?
N6 B1 H1 110(3) . . ?
N4 B1 H1 112(3) . . ?
N2 B1 H1 107(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cl2 C29 Cl1 118.6(5) . . ?
Cl2 C29 H29A 107.7 . . ?
Cl1 C29 H29A 107.7 . . ?
Cl2 C29 H29B 107.7 . . ?
Cl1 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
O5 C32 Re1 157(4) . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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 1968079'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 317.5 80.4 ?
2 0.000 0.000 0.500 257.5 76.7 ?
3 0.000 0.500 0.500 317.5 80.4 ?
4 0.000 0.500 0.000 257.5 76.7 ?
5 0.448 0.117 0.389 7.3 0.0 ?
6 0.448 0.383 0.889 7.3 0.0 ?
7 0.552 0.617 0.111 7.3 0.0 ?
8 0.552 0.883 0.611 7.3 0.0 ?

_smtbx_masks_special_details     
;
Two equivalents of dichloromethane of solvation 
were removed using a solvent mask.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H51 B2N14 O4 W2, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C48 H55 B3 Cl4 F4 N14 O4 W2'
_chemical_formula_weight         1509.99

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.5492(6)
_cell_length_b                   20.7960(8)
_cell_length_c                   16.0536(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.562(3)
_cell_angle_gamma                90
_cell_volume                     5858.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    13210
_cell_measurement_theta_min      3.7880
_cell_measurement_theta_max      28.6760

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    4.174
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1872
_diffrn_reflns_number            32573
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         28.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12503
_reflns_number_gt                9916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+4.3777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12503
_refine_ls_number_parameters     678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.67400(2) 0.23215(2) 0.49502(2) 0.01678(5) Uani 1 1 d . . . . .
W2 W 0.62195(2) 0.57283(2) 0.73223(2) 0.02066(5) Uani 1 1 d . . . . .
N3 N 0.72404(19) 0.32091(17) 0.44560(19) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.75712(19) 0.24962(16) 0.59512(19) 0.0175(7) Uani 1 1 d . . . . .
N9 N 0.67909(19) 0.57199(17) 0.8550(2) 0.0204(8) Uani 1 1 d . . . . .
N11 N 0.7251(2) 0.51982(17) 0.6980(2) 0.0207(8) Uani 1 1 d . . . . .
N12 N 0.79555(19) 0.53978(17) 0.7254(2) 0.0221(8) Uani 1 1 d . . . . .
F3 F 0.81682(18) 0.59628(18) 0.17525(19) 0.0578(9) Uani 1 1 d . . . . .
N2 N 0.84612(19) 0.21563(18) 0.4445(2) 0.0210(8) Uani 1 1 d . . . . .
N4 N 0.80109(19) 0.32992(17) 0.4462(2) 0.0192(8) Uani 1 1 d . . . . .
N6 N 0.82872(19) 0.27291(17) 0.5795(2) 0.0195(8) Uani 1 1 d . . . . .
N1 N 0.7761(2) 0.18755(17) 0.4313(2) 0.0225(8) Uani 1 1 d . . . . .
N13 N 0.6956(2) 0.66098(18) 0.7143(2) 0.0252(8) Uani 1 1 d . . . . .
N10 N 0.7551(2) 0.58590(19) 0.8620(2) 0.0250(8) Uani 1 1 d . . . . .
O2 O 0.5661(2) 0.19627(19) 0.3439(2) 0.0438(9) Uani 1 1 d . . . . .
C2 C 0.6436(3) 0.1451(2) 0.5366(3) 0.0253(10) Uani 1 1 d . . . . .
N14 N 0.7715(2) 0.65847(18) 0.7387(2) 0.0243(8) Uani 1 1 d . . . . .
O4 O 0.48656(19) 0.66196(18) 0.7842(2) 0.0431(9) Uani 1 1 d . . . . .
N8 N 0.4765(2) 0.41932(18) 0.6972(2) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.6215(2) 0.09613(17) 0.5576(2) 0.0419(9) Uani 1 1 d . . . . .
O3 O 0.5664(2) 0.5850(2) 0.5456(2) 0.0480(10) Uani 1 1 d . . . . .
C1 C 0.5832(2) 0.2566(2) 0.5405(2) 0.0193(9) Uani 1 1 d . . . . .
F1 F 0.8438(2) 0.53107(17) 0.2809(2) 0.0719(11) Uani 1 1 d . . . . .
N7 N 0.48746(19) 0.31427(17) 0.6144(2) 0.0218(8) Uani 1 1 d . . . . .
H7 H 0.522880 0.341556 0.625757 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5481(2) 0.5120(2) 0.7402(3) 0.0237(10) Uani 1 1 d . . . . .
C3 C 0.6079(3) 0.2112(2) 0.3962(3) 0.0267(10) Uani 1 1 d . . . . .
C15 C 0.5871(3) 0.5813(2) 0.6139(3) 0.0317(11) Uani 1 1 d . . . . .
F2 F 0.8387(3) 0.6367(2) 0.3001(2) 0.0932(14) Uani 1 1 d . . . . .
C13 C 0.4781(2) 0.4752(2) 0.7393(2) 0.0224(10) Uani 1 1 d . . . . .
C16 C 0.5378(3) 0.6306(2) 0.7654(3) 0.0309(11) Uani 1 1 d . . . . .
C28 C 0.6927(2) 0.3735(2) 0.4094(2) 0.0217(9) Uani 1 1 d . . . . .
C43 C 0.7358(3) 0.4671(2) 0.6516(3) 0.0261(10) Uani 1 1 d . . . . .
C45 C 0.8502(3) 0.5000(2) 0.6953(3) 0.0290(11) Uani 1 1 d . . . . .
B1 B 0.8541(3) 0.2807(2) 0.4889(3) 0.0203(11) Uani 1 1 d . . . . .
C27 C 0.6089(2) 0.3815(2) 0.3993(3) 0.0301(11) Uani 1 1 d . . . . .
H27A H 0.589534 0.349034 0.362235 0.045 Uiso 1 1 calc R U . . .
H27B H 0.598133 0.423255 0.376589 0.045 Uiso 1 1 calc R U . . .
H27C H 0.584986 0.377343 0.452554 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4484(2) 0.2191(2) 0.5502(3) 0.0245(10) Uani 1 1 d . . . . .
H5 H 0.458602 0.182887 0.518220 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7879(3) 0.1319(2) 0.3908(3) 0.0268(10) Uani 1 1 d . . . . .
C38 C 0.6538(3) 0.5617(2) 0.9323(3) 0.0247(10) Uani 1 1 d . . . . .
C10 C 0.3449(3) 0.4063(2) 0.7299(3) 0.0292(11) Uani 1 1 d . . . . .
H10 H 0.300388 0.382188 0.725415 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4114(2) 0.3860(2) 0.6926(2) 0.0235(10) Uani 1 1 d . . . . .
C6 C 0.3757(3) 0.2293(2) 0.5805(3) 0.0281(11) Uani 1 1 d . . . . .
H6 H 0.337226 0.199726 0.568986 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9009(3) 0.1762(2) 0.4139(3) 0.0277(11) Uani 1 1 d . . . . .
C17 C 0.7254(3) 0.0887(2) 0.3637(3) 0.0434(14) Uani 1 1 d . . . . .
H17A H 0.695413 0.076887 0.410944 0.065 Uiso 1 1 calc R U . . .
H17B H 0.746540 0.050704 0.338951 0.065 Uiso 1 1 calc R U . . .
H17C H 0.693776 0.110438 0.323497 0.065 Uiso 1 1 calc R U . . .
F4 F 0.9336(2) 0.5944(3) 0.2244(4) 0.131(2) Uani 1 1 d . . . . .
C4 C 0.5059(2) 0.2630(2) 0.5677(2) 0.0201(9) Uani 1 1 d . . . . .
C12 C 0.4121(2) 0.4984(2) 0.7795(3) 0.0284(11) Uani 1 1 d . . . . .
H12 H 0.413513 0.536810 0.809270 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7501(3) 0.4148(2) 0.3864(3) 0.0303(11) Uani 1 1 d . . . . .
H29 H 0.744221 0.454458 0.360268 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8656(3) 0.1239(2) 0.3794(3) 0.0315(11) Uani 1 1 d . . . . .
H19 H 0.889249 0.089410 0.353257 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6724(3) 0.4303(3) 0.6130(3) 0.0428(14) Uani 1 1 d . . . . .
H42A H 0.636356 0.418764 0.655016 0.064 Uiso 1 1 calc R U . . .
H42B H 0.692116 0.392044 0.587623 0.064 Uiso 1 1 calc R U . . .
H42C H 0.647696 0.456303 0.571367 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6835(3) 0.2162(3) 0.7193(3) 0.0382(13) Uani 1 1 d . . . . .
H22A H 0.639797 0.240872 0.702395 0.057 Uiso 1 1 calc R U . . .
H22B H 0.689599 0.218607 0.778696 0.057 Uiso 1 1 calc R U . . .
H22C H 0.676499 0.172144 0.703003 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8678(3) 0.2804(2) 0.6517(3) 0.0273(10) Uani 1 1 d . . . . .
C7 C 0.3600(2) 0.2832(2) 0.6277(3) 0.0268(10) Uani 1 1 d . . . . .
H7A H 0.311128 0.290287 0.647618 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8176(3) 0.3863(2) 0.4095(3) 0.0289(11) Uani 1 1 d . . . . .
C8 C 0.4172(2) 0.3260(2) 0.6447(2) 0.0224(10) Uani 1 1 d . . . . .
C40 C 0.7760(3) 0.5855(3) 0.9427(3) 0.0357(12) Uani 1 1 d . . . . .
C33 C 0.6856(3) 0.7194(2) 0.6803(3) 0.0345(12) Uani 1 1 d . . . . .
C23 C 0.7527(3) 0.2424(2) 0.6786(2) 0.0256(10) Uani 1 1 d . . . . .
B2 B 0.8028(3) 0.5980(3) 0.7829(3) 0.0253(12) Uani 1 1 d . . . . .
C11 C 0.3462(3) 0.4632(2) 0.7737(3) 0.0291(11) Uani 1 1 d . . . . .
H11 H 0.302254 0.477862 0.799472 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8211(3) 0.2615(2) 0.7150(3) 0.0299(11) Uani 1 1 d . . . . .
H24 H 0.832996 0.261406 0.771625 0.036 Uiso 1 1 calc R U . . .
C46 C 0.9331(3) 0.5101(3) 0.7121(4) 0.0463(14) Uani 1 1 d . . . . .
H46A H 0.947739 0.552042 0.693130 0.069 Uiso 1 1 calc R U . . .
H46B H 0.962032 0.478036 0.683219 0.069 Uiso 1 1 calc R U . . .
H46C H 0.942956 0.506684 0.770901 0.069 Uiso 1 1 calc R U . . .
C35 C 0.8069(3) 0.7136(2) 0.7197(3) 0.0322(12) Uani 1 1 d . . . . .
C44 C 0.8135(3) 0.4536(2) 0.6482(3) 0.0329(12) Uani 1 1 d . . . . .
H44 H 0.836242 0.419803 0.619746 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5738(3) 0.5418(2) 0.9495(3) 0.0301(11) Uani 1 1 d . . . . .
H37A H 0.539196 0.571920 0.924214 0.045 Uiso 1 1 calc R U . . .
H37B H 0.565956 0.540957 1.008594 0.045 Uiso 1 1 calc R U . . .
H37C H 0.564895 0.499746 0.926823 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7534(3) 0.7529(2) 0.6816(3) 0.0377(13) Uani 1 1 d . . . . .
H34 H 0.761564 0.794022 0.660813 0.045 Uiso 1 1 calc R U . . .
B3 B 0.8634(4) 0.5876(3) 0.2441(4) 0.0455(16) Uani 1 1 d . . . . .
C21 C 0.9832(3) 0.1930(3) 0.4193(3) 0.0440(14) Uani 1 1 d . . . . .
H21A H 0.991647 0.233524 0.392381 0.066 Uiso 1 1 calc R U . . .
H21B H 1.012650 0.160254 0.392364 0.066 Uiso 1 1 calc R U . . .
H21C H 0.998485 0.195975 0.476799 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6101(3) 0.7417(3) 0.6479(3) 0.0503(15) Uani 1 1 d . . . . .
H32A H 0.590574 0.710933 0.608574 0.075 Uiso 1 1 calc R U . . .
H32B H 0.615992 0.782587 0.621022 0.075 Uiso 1 1 calc R U . . .
H32C H 0.575267 0.745854 0.693319 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9472(3) 0.3044(3) 0.6559(3) 0.0360(12) Uani 1 1 d . . . . .
H26A H 0.980793 0.273058 0.632147 0.054 Uiso 1 1 calc R U . . .
H26B H 0.961433 0.311755 0.713027 0.054 Uiso 1 1 calc R U . . .
H26C H 0.950899 0.343920 0.625351 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7124(3) 0.5701(3) 0.9886(3) 0.0350(12) Uani 1 1 d . . . . .
H39 H 0.709831 0.566261 1.046258 0.042 Uiso 1 1 calc R U . . .
C41 C 0.8555(3) 0.5998(4) 0.9712(3) 0.072(2) Uani 1 1 d . . . . .
H41A H 0.889593 0.568207 0.948892 0.108 Uiso 1 1 calc R U . . .
H41B H 0.857951 0.598611 1.030945 0.108 Uiso 1 1 calc R U . . .
H41C H 0.870068 0.641722 0.952069 0.108 Uiso 1 1 calc R U . . .
C31 C 0.8975(3) 0.4101(3) 0.4015(4) 0.0509(16) Uani 1 1 d . . . . .
H31A H 0.921634 0.410742 0.455408 0.076 Uiso 1 1 calc R U . . .
H31B H 0.896893 0.452826 0.378771 0.076 Uiso 1 1 calc R U . . .
H31C H 0.925263 0.382155 0.365176 0.076 Uiso 1 1 calc R U . . .
C36 C 0.8887(3) 0.7253(3) 0.7388(4) 0.0507(16) Uani 1 1 d . . . . .
H36A H 0.896623 0.724794 0.798028 0.076 Uiso 1 1 calc R U . . .
H36B H 0.903383 0.766421 0.717023 0.076 Uiso 1 1 calc R U . . .
H36C H 0.918892 0.692233 0.713624 0.076 Uiso 1 1 calc R U . . .
H1 H 0.914(2) 0.2956(19) 0.484(2) 0.014(10) Uiso 1 1 d . . . . .
H2 H 0.861(3) 0.602(2) 0.803(2) 0.025(12) 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 C1 1.831(4) . ?
W1 C2 2.002(5) . ?
W1 C3 2.005(5) . ?
W1 N5 2.190(3) . ?
W1 N3 2.196(3) . ?
W1 N1 2.270(3) . ?
W2 C14 1.818(5) . ?
W2 C16 1.981(5) . ?
W2 C15 1.998(5) . ?
W2 N11 2.194(3) . ?
W2 N9 2.202(3) . ?
W2 N13 2.263(4) . ?
N3 C28 1.353(5) . ?
N3 N4 1.365(5) . ?
N5 C23 1.352(5) . ?
N5 N6 1.372(5) . ?
N9 C38 1.340(5) . ?
N9 N10 1.368(5) . ?
N11 C43 1.341(5) . ?
N11 N12 1.373(5) . ?
N12 C45 1.360(6) . ?
N12 B2 1.527(6) . ?
F3 B3 1.379(7) . ?
N2 C20 1.359(5) . ?
N2 N1 1.376(5) . ?
N2 B1 1.536(6) . ?
N4 C30 1.345(5) . ?
N4 B1 1.539(6) . ?
N6 C25 1.350(5) . ?
N6 B1 1.534(6) . ?
N1 C18 1.344(5) . ?
N13 C33 1.343(6) . ?
N13 N14 1.384(5) . ?
N10 C40 1.344(6) . ?
N10 B2 1.548(6) . ?
O2 C3 1.151(5) . ?
C2 O1 1.143(5) . ?
N14 C35 1.341(6) . ?
N14 B2 1.542(7) . ?
O4 C16 1.154(5) . ?
N8 C9 1.337(5) . ?
N8 C13 1.344(5) . ?
O3 C15 1.154(5) . ?
C1 C4 1.437(6) . ?
F1 B3 1.361(7) . ?
N7 C4 1.344(5) . ?
N7 C8 1.352(5) . ?
N7 H7 0.8600 . ?
C14 C13 1.447(6) . ?
F2 B3 1.431(8) . ?
C13 C12 1.416(6) . ?
C28 C29 1.376(6) . ?
C28 C27 1.488(6) . ?
C43 C44 1.393(6) . ?
C43 C42 1.481(7) . ?
C45 C44 1.381(7) . ?
C45 C46 1.492(7) . ?
B1 H1 1.09(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C5 C6 1.386(6) . ?
C5 C4 1.387(6) . ?
C5 H5 0.9300 . ?
C18 C19 1.388(6) . ?
C18 C17 1.481(7) . ?
C38 C39 1.375(7) . ?
C38 C37 1.491(6) . ?
C10 C11 1.377(6) . ?
C10 C9 1.384(6) . ?
C10 H10 0.9300 . ?
C9 C8 1.470(6) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C20 C19 1.365(7) . ?
C20 C21 1.489(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
F4 B3 1.283(7) . ?
C12 C11 1.372(6) . ?
C12 H12 0.9300 . ?
C29 C30 1.373(6) . ?
C29 H29 0.9300 . ?
C19 H19 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C22 C23 1.488(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 C24 1.370(6) . ?
C25 C26 1.481(6) . ?
C7 C8 1.367(6) . ?
C7 H7A 0.9300 . ?
C30 C31 1.494(7) . ?
C40 C39 1.381(6) . ?
C40 C41 1.494(7) . ?
C33 C34 1.379(7) . ?
C33 C32 1.491(8) . ?
C23 C24 1.388(7) . ?
B2 H2 1.06(4) . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C35 C34 1.382(7) . ?
C35 C36 1.485(7) . ?
C44 H44 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C39 H39 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C1 W1 C2 83.27(18) . . ?
C1 W1 C3 82.92(18) . . ?
C2 W1 C3 85.05(18) . . ?
C1 W1 N5 103.72(15) . . ?
C2 W1 N5 94.76(16) . . ?
C3 W1 N5 173.30(15) . . ?
C1 W1 N3 105.25(15) . . ?
C2 W1 N3 171.36(15) . . ?
C3 W1 N3 97.30(15) . . ?
N5 W1 N3 81.94(12) . . ?
C1 W1 N1 170.70(16) . . ?
C2 W1 N1 89.70(15) . . ?
C3 W1 N1 90.44(15) . . ?
N5 W1 N1 82.86(12) . . ?
N3 W1 N1 81.98(12) . . ?
C14 W2 C16 82.46(19) . . ?
C14 W2 C15 85.2(2) . . ?
C16 W2 C15 88.86(18) . . ?
C14 W2 N11 104.98(16) . . ?
C16 W2 N11 172.47(17) . . ?
C15 W2 N11 92.96(16) . . ?
C14 W2 N9 104.50(16) . . ?
C16 W2 N9 95.66(15) . . ?
C15 W2 N9 169.72(16) . . ?
N11 W2 N9 81.41(12) . . ?
C14 W2 N13 169.10(16) . . ?
C16 W2 N13 88.40(17) . . ?
C15 W2 N13 88.69(17) . . ?
N11 W2 N13 84.34(13) . . ?
N9 W2 N13 82.23(13) . . ?
C28 N3 N4 106.9(3) . . ?
C28 N3 W1 132.3(3) . . ?
N4 N3 W1 120.8(2) . . ?
C23 N5 N6 106.4(3) . . ?
C23 N5 W1 131.7(3) . . ?
N6 N5 W1 121.9(2) . . ?
C38 N9 N10 106.8(3) . . ?
C38 N9 W2 132.7(3) . . ?
N10 N9 W2 120.4(2) . . ?
C43 N11 N12 107.1(3) . . ?
C43 N11 W2 132.2(3) . . ?
N12 N11 W2 120.7(3) . . ?
C45 N12 N11 109.8(4) . . ?
C45 N12 B2 130.0(4) . . ?
N11 N12 B2 120.2(3) . . ?
C20 N2 N1 108.8(4) . . ?
C20 N2 B1 129.7(4) . . ?
N1 N2 B1 121.5(3) . . ?
C30 N4 N3 109.5(3) . . ?
C30 N4 B1 130.0(4) . . ?
N3 N4 B1 120.4(3) . . ?
C25 N6 N5 110.0(3) . . ?
C25 N6 B1 130.7(4) . . ?
N5 N6 B1 119.1(3) . . ?
C18 N1 N2 107.3(3) . . ?
C18 N1 W1 134.2(3) . . ?
N2 N1 W1 117.7(2) . . ?
C33 N13 N14 105.7(4) . . ?
C33 N13 W2 135.4(3) . . ?
N14 N13 W2 118.8(3) . . ?
C40 N10 N9 109.6(3) . . ?
C40 N10 B2 130.3(4) . . ?
N9 N10 B2 120.1(3) . . ?
O1 C2 W1 175.2(4) . . ?
C35 N14 N13 110.5(4) . . ?
C35 N14 B2 129.6(4) . . ?
N13 N14 B2 119.9(3) . . ?
C9 N8 C13 119.3(4) . . ?
C4 C1 W1 167.3(3) . . ?
C4 N7 C8 124.7(4) . . ?
C4 N7 H7 117.7 . . ?
C8 N7 H7 117.7 . . ?
C13 C14 W2 166.8(4) . . ?
O2 C3 W1 174.2(4) . . ?
O3 C15 W2 178.6(5) . . ?
N8 C13 C12 120.8(4) . . ?
N8 C13 C14 118.4(4) . . ?
C12 C13 C14 120.8(4) . . ?
O4 C16 W2 177.0(4) . . ?
N3 C28 C29 109.0(4) . . ?
N3 C28 C27 122.3(4) . . ?
C29 C28 C27 128.7(4) . . ?
N11 C43 C44 109.2(4) . . ?
N11 C43 C42 123.1(4) . . ?
C44 C43 C42 127.7(4) . . ?
N12 C45 C44 107.0(4) . . ?
N12 C45 C46 122.7(5) . . ?
C44 C45 C46 130.3(4) . . ?
N6 B1 N2 108.7(4) . . ?
N6 B1 N4 108.2(3) . . ?
N2 B1 N4 109.1(4) . . ?
N6 B1 H1 112(2) . . ?
N2 B1 H1 108(2) . . ?
N4 B1 H1 111(2) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C18 C19 109.0(4) . . ?
N1 C18 C17 123.2(4) . . ?
C19 C18 C17 127.9(4) . . ?
N9 C38 C39 109.6(4) . . ?
N9 C38 C37 122.5(4) . . ?
C39 C38 C37 127.8(4) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N8 C9 C10 122.8(4) . . ?
N8 C9 C8 113.9(4) . . ?
C10 C9 C8 123.3(4) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
N2 C20 C19 108.0(4) . . ?
N2 C20 C21 121.8(4) . . ?
C19 C20 C21 130.2(4) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N7 C4 C5 117.1(4) . . ?
N7 C4 C1 118.4(4) . . ?
C5 C4 C1 124.4(4) . . ?
C11 C12 C13 118.6(4) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C30 C29 C28 106.8(4) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
C20 C19 C18 107.0(4) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C25 C24 107.5(4) . . ?
N6 C25 C26 123.3(4) . . ?
C24 C25 C26 129.2(4) . . ?
C8 C7 C6 119.2(4) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
N4 C30 C29 107.8(4) . . ?
N4 C30 C31 122.3(4) . . ?
C29 C30 C31 129.9(4) . . ?
N7 C8 C7 118.8(4) . . ?
N7 C8 C9 114.2(4) . . ?
C7 C8 C9 127.1(4) . . ?
N10 C40 C39 107.6(4) . . ?
N10 C40 C41 122.7(4) . . ?
C39 C40 C41 129.7(4) . . ?
N13 C33 C34 109.9(5) . . ?
N13 C33 C32 122.4(5) . . ?
C34 C33 C32 127.7(5) . . ?
N5 C23 C24 109.2(4) . . ?
N5 C23 C22 122.0(4) . . ?
C24 C23 C22 128.8(4) . . ?
N12 B2 N14 110.0(4) . . ?
N12 B2 N10 108.9(4) . . ?
N14 B2 N10 108.5(4) . . ?
N12 B2 H2 109(2) . . ?
N14 B2 H2 114(2) . . ?
N10 B2 H2 107(2) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C25 C24 C23 106.9(4) . . ?
C25 C24 H24 126.6 . . ?
C23 C24 H24 126.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N14 C35 C34 106.9(4) . . ?
N14 C35 C36 122.8(5) . . ?
C34 C35 C36 130.2(5) . . ?
C45 C44 C43 106.8(4) . . ?
C45 C44 H44 126.6 . . ?
C43 C44 H44 126.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 C35 106.9(4) . . ?
C33 C34 H34 126.5 . . ?
C35 C34 H34 126.5 . . ?
F4 B3 F1 116.7(6) . . ?
F4 B3 F3 110.6(5) . . ?
F1 B3 F3 108.1(5) . . ?
F4 B3 F2 111.9(6) . . ?
F1 B3 F2 105.3(5) . . ?
F3 B3 F2 103.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C38 C39 C40 106.4(4) . . ?
C38 C39 H39 126.8 . . ?
C40 C39 H39 126.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.202
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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 1968082'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 B Cl2 N8 O2 Pt W'
_chemical_formula_sum            'C30 H33 B Cl2 N8 O2 Pt W'
_chemical_formula_weight         998.29

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.5931(4)
_cell_length_b                   19.9775(7)
_cell_length_c                   17.8132(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.236(4)
_cell_angle_gamma                90
_cell_volume                     3309.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7224
_cell_measurement_theta_min      3.7860
_cell_measurement_theta_max      28.5530

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.900
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3744
_diffrn_reflns_number            16935
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         28.866
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6984
_reflns_number_gt                5875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+18.2318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6984
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.19232(3) 0.47218(2) 0.80722(2) 0.02252(8) Uani 1 1 d . . . . .
W1 W 0.40696(3) 0.32414(2) 0.66418(2) 0.01980(8) Uani 1 1 d . . . . .
Cl1 Cl 0.34285(17) 0.56117(8) 0.79264(9) 0.0226(3) Uani 1 1 d . . . . .
Cl2 Cl 0.03053(18) 0.39036(8) 0.82242(9) 0.0252(4) Uani 1 1 d . . . . .
N7 N 0.3720(6) 0.4053(3) 0.8772(3) 0.0211(12) Uani 1 1 d . . . . .
N3 N 0.1781(6) 0.3181(3) 0.6042(3) 0.0196(12) Uani 1 1 d . . . . .
N6 N 0.3115(6) 0.4358(3) 0.5383(3) 0.0185(11) Uani 1 1 d . . . . .
N1 N 0.4250(6) 0.2907(3) 0.5442(3) 0.0243(13) Uani 1 1 d . . . . .
N5 N 0.4027(6) 0.4227(3) 0.6098(3) 0.0213(12) Uani 1 1 d . . . . .
N8 N 0.2218(6) 0.4990(3) 0.9292(3) 0.0248(13) Uani 1 1 d . . . . .
C1 C 0.4116(7) 0.3483(3) 0.7640(4) 0.0234(14) Uani 1 1 d . . . . .
N4 N 0.1270(6) 0.3452(3) 0.5312(3) 0.0207(12) Uani 1 1 d . . . . .
C14 C 0.1153(8) 0.4666(4) 0.6888(4) 0.0298(17) Uani 1 1 d . . . . .
H14A H 0.177151 0.483965 0.657680 0.036 Uiso 1 1 calc R U . . .
H14B H 0.065276 0.425795 0.668337 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3436(6) 0.3244(3) 0.4803(3) 0.0249(13) Uani 1 1 d . . . . .
O2 O 0.4343(7) 0.1781(3) 0.7287(4) 0.0557(18) Uani 1 1 d . . . . .
C15 C 0.0356(8) 0.5146(4) 0.7206(4) 0.0299(17) Uani 1 1 d . . . . .
H15A H -0.063140 0.503062 0.719512 0.036 Uiso 1 1 calc R U . . .
H15B H 0.048693 0.561209 0.708860 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4444(7) 0.3586(3) 0.8470(4) 0.0217(14) Uani 1 1 d . . . . .
C2 C 0.6207(9) 0.3222(4) 0.7011(5) 0.0336(18) Uani 1 1 d . . . . .
C9 C 0.3143(7) 0.4640(3) 0.9830(4) 0.0227(15) Uani 1 1 d . . . . .
O1 O 0.7415(6) 0.3184(3) 0.7245(4) 0.0530(17) Uani 1 1 d . . . . .
C8 C 0.4026(7) 0.4135(3) 0.9549(4) 0.0218(14) Uani 1 1 d . . . . .
C17 C 0.0647(7) 0.2904(3) 0.6239(4) 0.0239(15) Uani 1 1 d . . . . .
C27 C 0.4683(7) 0.4807(4) 0.6350(4) 0.0241(15) Uani 1 1 d . . . . .
C16 C 0.0782(8) 0.2541(4) 0.6988(4) 0.0310(17) Uani 1 1 d . . . . .
H16A H 0.120247 0.210901 0.695826 0.047 Uiso 1 1 calc R U . . .
H16B H -0.015296 0.248815 0.708389 0.047 Uiso 1 1 calc R U . . .
H16C H 0.138431 0.279403 0.740104 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5068(8) 0.3745(4) 1.0039(4) 0.0273(16) Uani 1 1 d . . . . .
H7 H 0.524872 0.380329 1.057183 0.033 Uiso 1 1 calc R U . . .
C22 C 0.5060(8) 0.2473(4) 0.5169(5) 0.0313(17) Uani 1 1 d . . . . .
C26 C 0.5802(8) 0.4842(4) 0.7107(4) 0.0304(17) Uani 1 1 d . . . . .
H26A H 0.539521 0.468641 0.751730 0.046 Uiso 1 1 calc R U . . .
H26B H 0.611852 0.529608 0.720757 0.046 Uiso 1 1 calc R U . . .
H26C H 0.660590 0.456452 0.708063 0.046 Uiso 1 1 calc R U . . .
C18 C -0.0571(8) 0.3001(4) 0.5644(4) 0.0303(17) Uani 1 1 d . . . . .
H18 H -0.150013 0.286385 0.563774 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1393(8) 0.5449(4) 0.9501(4) 0.0285(16) Uani 1 1 d . . . . .
H13 H 0.074636 0.568194 0.911530 0.034 Uiso 1 1 calc R U . . .
C19 C -0.0150(7) 0.3337(4) 0.5067(4) 0.0258(15) Uani 1 1 d . . . . .
C3 C 0.4179(8) 0.2302(4) 0.7027(4) 0.0342(18) Uani 1 1 d . . . . .
C23 C 0.4797(9) 0.2531(4) 0.4368(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.523806 0.228925 0.404370 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5826(8) 0.3278(4) 0.9745(4) 0.0293(17) Uani 1 1 d . . . . .
H6 H 0.653987 0.302432 1.006972 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3247(8) 0.4770(4) 1.0615(4) 0.0306(17) Uani 1 1 d . . . . .
H10 H 0.390462 0.453490 1.099335 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4197(8) 0.5302(4) 0.5816(4) 0.0262(15) Uani 1 1 d . . . . .
H28 H 0.447652 0.574868 0.585467 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5502(8) 0.3192(4) 0.8953(4) 0.0301(17) Uani 1 1 d . . . . .
H5 H 0.598921 0.287005 0.873873 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3761(9) 0.3012(4) 0.4151(4) 0.0336(19) Uani 1 1 d . . . . .
C29 C 0.3208(7) 0.5004(4) 0.5207(4) 0.0228(15) Uani 1 1 d . . . . .
B1 B 0.2324(8) 0.3777(4) 0.4895(4) 0.0233(16) Uani 1 1 d . . . . .
H1 H 0.174(4) 0.3958(13) 0.433(4) 0.028 Uiso 1 1 calc R U . . .
C25 C 0.3056(10) 0.3271(4) 0.3351(4) 0.043(2) Uani 1 1 d . . . . .
H25A H 0.204990 0.316372 0.322698 0.064 Uiso 1 1 calc R U . . .
H25B H 0.349618 0.306592 0.297975 0.064 Uiso 1 1 calc R U . . .
H25C H 0.317404 0.374763 0.333923 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2394(8) 0.5237(4) 1.0824(4) 0.0335(18) Uani 1 1 d . . . . .
H11 H 0.244589 0.531521 1.134473 0.040 Uiso 1 1 calc R U . . .
C30 C 0.2357(8) 0.5317(4) 0.4480(4) 0.0315(17) Uani 1 1 d . . . . .
H30A H 0.237894 0.503275 0.404847 0.047 Uiso 1 1 calc R U . . .
H30B H 0.276168 0.574482 0.441039 0.047 Uiso 1 1 calc R U . . .
H30C H 0.137951 0.537430 0.451244 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1443(8) 0.5597(4) 1.0258(4) 0.0342(18) Uani 1 1 d . . . . .
H12 H 0.085903 0.592759 1.038706 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1015(8) 0.3542(4) 0.4289(4) 0.0384(19) Uani 1 1 d . . . . .
H20A H -0.100864 0.402160 0.424805 0.058 Uiso 1 1 calc R U . . .
H20B H -0.198610 0.338853 0.421908 0.058 Uiso 1 1 calc R U . . .
H20C H -0.060725 0.334998 0.389712 0.058 Uiso 1 1 calc R U . . .
C21 C 0.6063(9) 0.1996(4) 0.5679(5) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.668204 0.223734 0.609654 0.066 Uiso 1 1 calc R U . . .
H21B H 0.663398 0.177077 0.538301 0.066 Uiso 1 1 calc R U . . .
H21C H 0.551829 0.167181 0.588565 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C15 2.054(6) . ?
Pt1 C14 2.060(6) . ?
Pt1 N8 2.187(5) . ?
Pt1 N7 2.292(5) . ?
Pt1 Cl2 2.3154(16) . ?
Pt1 Cl1 2.3447(17) . ?
W1 C1 1.832(7) . ?
W1 C3 1.992(8) . ?
W1 C2 1.994(8) . ?
W1 N5 2.191(5) . ?
W1 N3 2.196(5) . ?
W1 N1 2.286(6) . ?
N7 C4 1.352(9) . ?
N7 C8 1.352(8) . ?
N3 C17 1.342(9) . ?
N3 N4 1.382(7) . ?
N6 C29 1.336(9) . ?
N6 N5 1.381(7) . ?
N6 B1 1.535(9) . ?
N1 C22 1.334(9) . ?
N1 N2 1.386(8) . ?
N5 C27 1.342(8) . ?
N8 C13 1.323(9) . ?
N8 C9 1.334(9) . ?
C1 C4 1.448(9) . ?
N4 C19 1.344(9) . ?
N4 B1 1.538(9) . ?
C14 C15 1.428(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N2 C24 1.357(8) . ?
N2 B1 1.544(10) . ?
O2 C3 1.135(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 C5 1.401(10) . ?
C2 O1 1.134(9) . ?
C9 C10 1.401(9) . ?
C9 C8 1.481(10) . ?
C8 C7 1.393(9) . ?
C17 C18 1.385(10) . ?
C17 C16 1.495(10) . ?
C27 C28 1.371(10) . ?
C27 C26 1.506(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C7 C6 1.364(10) . ?
C7 H7 0.9300 . ?
C22 C23 1.391(11) . ?
C22 C21 1.494(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 C19 1.369(10) . ?
C18 H18 0.9300 . ?
C13 C12 1.370(10) . ?
C13 H13 0.9300 . ?
C19 C20 1.487(10) . ?
C23 C24 1.368(12) . ?
C23 H23 0.9300 . ?
C6 C5 1.378(9) . ?
C6 H6 0.9300 . ?
C10 C11 1.352(11) . ?
C10 H10 0.9300 . ?
C28 C29 1.387(10) . ?
C28 H28 0.9300 . ?
C5 H5 0.9300 . ?
C24 C25 1.510(11) . ?
C29 C30 1.487(9) . ?
B1 H1 1.09(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 C12 1.383(11) . ?
C11 H11 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C12 H12 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C15 Pt1 C14 40.6(3) . . ?
C15 Pt1 N8 122.5(2) . . ?
C14 Pt1 N8 163.1(2) . . ?
C15 Pt1 N7 164.3(2) . . ?
C14 Pt1 N7 123.9(2) . . ?
N8 Pt1 N7 72.9(2) . . ?
C15 Pt1 Cl2 89.5(2) . . ?
C14 Pt1 Cl2 90.0(2) . . ?
N8 Pt1 Cl2 89.05(16) . . ?
N7 Pt1 Cl2 87.76(14) . . ?
C15 Pt1 Cl1 87.8(2) . . ?
C14 Pt1 Cl1 90.2(2) . . ?
N8 Pt1 Cl1 89.52(16) . . ?
N7 Pt1 Cl1 95.80(14) . . ?
Cl2 Pt1 Cl1 175.60(6) . . ?
C1 W1 C3 85.8(3) . . ?
C1 W1 C2 84.7(3) . . ?
C3 W1 C2 84.6(3) . . ?
C1 W1 N5 100.7(2) . . ?
C3 W1 N5 173.2(3) . . ?
C2 W1 N5 94.0(3) . . ?
C1 W1 N3 105.6(2) . . ?
C3 W1 N3 94.5(3) . . ?
C2 W1 N3 169.5(3) . . ?
N5 W1 N3 85.8(2) . . ?
C1 W1 N1 174.2(3) . . ?
C3 W1 N1 92.1(3) . . ?
C2 W1 N1 89.7(3) . . ?
N5 W1 N1 81.2(2) . . ?
N3 W1 N1 80.0(2) . . ?
C4 N7 C8 119.2(5) . . ?
C4 N7 Pt1 125.2(4) . . ?
C8 N7 Pt1 115.5(4) . . ?
C17 N3 N4 106.5(5) . . ?
C17 N3 W1 132.3(4) . . ?
N4 N3 W1 121.1(4) . . ?
C29 N6 N5 109.7(5) . . ?
C29 N6 B1 130.5(6) . . ?
N5 N6 B1 119.4(5) . . ?
C22 N1 N2 106.1(6) . . ?
C22 N1 W1 135.8(5) . . ?
N2 N1 W1 117.9(4) . . ?
C27 N5 N6 106.4(5) . . ?
C27 N5 W1 132.2(4) . . ?
N6 N5 W1 121.1(4) . . ?
C13 N8 C9 119.9(6) . . ?
C13 N8 Pt1 120.7(4) . . ?
C9 N8 Pt1 119.1(5) . . ?
C4 C1 W1 167.2(5) . . ?
C19 N4 N3 109.6(5) . . ?
C19 N4 B1 130.5(6) . . ?
N3 N4 B1 119.8(5) . . ?
C15 C14 Pt1 69.4(4) . . ?
C15 C14 H14A 116.7 . . ?
Pt1 C14 H14A 116.7 . . ?
C15 C14 H14B 116.7 . . ?
Pt1 C14 H14B 116.7 . . ?
H14A C14 H14B 113.7 . . ?
C24 N2 N1 109.6(6) . . ?
C24 N2 B1 129.5(6) . . ?
N1 N2 B1 120.8(5) . . ?
C14 C15 Pt1 69.9(4) . . ?
C14 C15 H15A 116.6 . . ?
Pt1 C15 H15A 116.6 . . ?
C14 C15 H15B 116.6 . . ?
Pt1 C15 H15B 116.6 . . ?
H15A C15 H15B 113.6 . . ?
N7 C4 C5 120.6(6) . . ?
N7 C4 C1 120.0(6) . . ?
C5 C4 C1 119.4(6) . . ?
O1 C2 W1 176.4(7) . . ?
N8 C9 C10 119.4(6) . . ?
N8 C9 C8 116.6(6) . . ?
C10 C9 C8 124.0(6) . . ?
N7 C8 C7 121.0(6) . . ?
N7 C8 C9 115.5(6) . . ?
C7 C8 C9 123.5(6) . . ?
N3 C17 C18 109.2(6) . . ?
N3 C17 C16 122.3(6) . . ?
C18 C17 C16 128.5(7) . . ?
N5 C27 C28 109.8(6) . . ?
N5 C27 C26 120.8(6) . . ?
C28 C27 C26 129.4(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 C8 120.8(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
N1 C22 C23 110.3(7) . . ?
N1 C22 C21 122.6(7) . . ?
C23 C22 C21 127.2(7) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C18 C17 107.1(6) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
N8 C13 C12 123.3(7) . . ?
N8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N4 C19 C18 107.6(6) . . ?
N4 C19 C20 123.0(6) . . ?
C18 C19 C20 129.4(7) . . ?
O2 C3 W1 174.5(7) . . ?
C24 C23 C22 106.5(7) . . ?
C24 C23 H23 126.8 . . ?
C22 C23 H23 126.8 . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C27 C28 C29 106.5(6) . . ?
C27 C28 H28 126.7 . . ?
C29 C28 H28 126.7 . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
N2 C24 C23 107.6(7) . . ?
N2 C24 C25 123.1(7) . . ?
C23 C24 C25 129.3(7) . . ?
N6 C29 C28 107.6(6) . . ?
N6 C29 C30 123.8(6) . . ?
C28 C29 C30 128.7(7) . . ?
N6 B1 N4 109.8(5) . . ?
N6 B1 N2 108.9(5) . . ?
N4 B1 N2 108.3(6) . . ?
N6 B1 H1 110.0 . . ?
N4 B1 H1 110.0 . . ?
N2 B1 H1 110.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C12 C11 117.5(7) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1968077'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

# SQUEEZE RESULTS (Version = 160617)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 -0.001 1508 319 ' '
2 0.477 0.500 0.142 1509 319 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 B2 N14 O4 W2'
_chemical_formula_sum            'C46 H50 B2 N14 O4 W2'
_chemical_formula_weight         1252.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

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

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

_cell_length_a                   16.0592(2)
_cell_length_b                   26.2160(3)
_cell_length_c                   27.9017(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11746.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    7225
_cell_measurement_theta_min      4.6080
_cell_measurement_theta_max      70.3570

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             4912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    7.525
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            12098
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.629
_diffrn_reflns_theta_max         70.958
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7573
_reflns_number_gt                7333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+4.4905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1837 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.029(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7573
_refine_ls_number_parameters     628
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.58539(2) 0.31500(2) 0.64956(2) 0.02527(10) Uani 1 1 d . . . . .
W2 W 0.66359(2) 0.67347(2) 0.38966(2) 0.02776(10) Uani 1 1 d . . . . .
C25 C 0.7441(6) 0.1836(3) 0.6322(4) 0.0313(17) Uani 1 1 d . . . . .
C40 C 0.5084(5) 0.8081(3) 0.4069(3) 0.0332(17) Uani 1 1 d . . . . .
B2 B 0.6715(6) 0.7997(4) 0.4057(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.6740(6) 0.851(4) 0.4125(7) 0.042 Uiso 1 1 calc R U . . .
B1 B 0.5808(6) 0.1896(4) 0.6358(4) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.5799(6) 0.148(4) 0.6308(6) 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4381(6) 0.6739(4) 0.4049(5) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.4585 0.6548 0.4318 0.071 Uiso 1 1 calc R U . . .
H14B H 0.4504 0.6559 0.3758 0.071 Uiso 1 1 calc R U . . .
H14C H 0.3789 0.6782 0.4078 0.071 Uiso 1 1 calc R U . . .
N1 N 0.5443(4) 0.2527(3) 0.7004(3) 0.0316(15) Uani 1 1 d . . . . .
O1 O 0.6759(6) 0.3808(3) 0.7279(3) 0.062(2) Uani 1 1 d . . . . .
N3 N 0.5260(4) 0.2672(2) 0.5939(2) 0.0246(13) Uani 1 1 d . . . . .
N13 N 0.7244(4) 0.7199(3) 0.4464(3) 0.0304(14) Uani 1 1 d . . . . .
N6 N 0.6707(4) 0.2091(2) 0.6353(2) 0.0264(13) Uani 1 1 d . . . . .
N9 N 0.7092(4) 0.7356(3) 0.3391(3) 0.0304(15) Uani 1 1 d . . . . .
C19 C 0.4598(5) 0.2344(4) 0.5301(3) 0.0359(19) Uani 1 1 d . . . . .
H23 H 0.4290 0.2319 0.5019 0.043 Uiso 1 1 calc R U . . .
N5 N 0.6872(4) 0.2606(2) 0.6373(2) 0.0255(13) Uani 1 1 d . . . . .
C45 C 0.7459(5) 0.8154(3) 0.3225(4) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.5405(4) 0.2036(3) 0.6841(3) 0.0295(13) Uani 1 1 d . . . . .
O3 O 0.8172(5) 0.6064(3) 0.3611(4) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.6076(8) 0.5133(4) 0.6243(4) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.6075 0.5388 0.6475 0.065 Uiso 1 1 calc R U . . .
N11 N 0.5630(4) 0.7293(2) 0.4025(3) 0.0300(15) Uani 1 1 d . . . . .
C2 C 0.6444(6) 0.3545(3) 0.7010(4) 0.0401(19) Uani 1 1 d . . . . .
O4 O 0.5753(6) 0.6104(3) 0.3091(3) 0.067(3) Uani 1 1 d . . . . .
C23 C 0.7701(5) 0.2661(3) 0.6353(3) 0.0313(17) Uani 1 1 d . . . . .
C44 C 0.7663(6) 0.7863(4) 0.2840(4) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.7910 0.7971 0.2556 0.051 Uiso 1 1 calc R U . . .
C5 C 0.6076(7) 0.4645(4) 0.6389(4) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.6073 0.4561 0.6713 0.056 Uiso 1 1 calc R U . . .
N7 N 0.6091(4) 0.4390(2) 0.5564(3) 0.0308(13) Uani 1 1 d . . . . .
N4 N 0.5325(4) 0.2157(3) 0.5954(3) 0.0288(14) Uani 1 1 d . . . . .
C43 C 0.7424(6) 0.7367(4) 0.2959(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.6068(6) 0.6362(4) 0.3369(4) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.4850(5) 0.3538(3) 0.6707(3) 0.0340(17) Uani 1 1 d . . . . .
N14 N 0.7182(4) 0.7722(3) 0.4460(3) 0.0300(14) Uani 1 1 d . . . . .
C18 C 0.4821(5) 0.2790(4) 0.5541(3) 0.0344(18) Uani 1 1 d . . . . .
C35 C 0.7575(5) 0.7910(4) 0.4852(3) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.6055(5) 0.3739(3) 0.6168(3) 0.0316(16) Uani 1 1 d . . . . .
C15 C 0.7642(6) 0.6320(4) 0.3719(4) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.4619(6) 0.3329(3) 0.5399(4) 0.0387(19) Uani 1 1 d . . . . .
H53A H 0.5126 0.3511 0.5337 0.058 Uiso 1 1 calc R U . . .
H53B H 0.4322 0.3493 0.5655 0.058 Uiso 1 1 calc R U . . .
H53C H 0.4281 0.3327 0.5116 0.058 Uiso 1 1 calc R U . . .
N8 N 0.6227(4) 0.5492(3) 0.4805(3) 0.0320(14) Uani 1 1 d . . . . .
N12 N 0.5806(4) 0.7810(2) 0.4047(3) 0.0295(14) Uani 1 1 d . . . . .
C20 C 0.4929(5) 0.1950(3) 0.5566(4) 0.0317(17) Uani 1 1 d . . . . .
C13 C 0.6250(5) 0.5611(3) 0.4331(3) 0.0374(19) Uani 1 1 d . . . . .
C4 C 0.6081(5) 0.4270(3) 0.6036(3) 0.0318(16) Uani 1 1 d . . . . .
C34 C 0.7889(5) 0.7504(4) 0.5100(3) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.8190 0.7520 0.5385 0.048 Uiso 1 1 calc R U . . .
N10 N 0.7124(4) 0.7854(3) 0.3558(3) 0.0293(14) Uani 1 1 d . . . . .
C39 C 0.4446(5) 0.7733(4) 0.4073(4) 0.0368(18) Uani 1 1 d . . . . .
H62 H 0.3881 0.7808 0.4094 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6099(5) 0.5001(3) 0.4927(3) 0.0331(16) Uani 1 1 d . . . . .
O2 O 0.4321(4) 0.3783(3) 0.6848(3) 0.0503(17) Uani 1 1 d . . . . .
C24 C 0.8080(5) 0.2187(3) 0.6320(3) 0.0345(17) Uani 1 1 d . . . . .
H67 H 0.8648 0.2120 0.6302 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5082(6) 0.8650(4) 0.4079(4) 0.050(2) Uani 1 1 d . . . . .
H68A H 0.5080 0.8778 0.3756 0.076 Uiso 1 1 calc R U . . .
H68B H 0.5570 0.8770 0.4242 0.076 Uiso 1 1 calc R U . . .
H68C H 0.4594 0.8768 0.4243 0.076 Uiso 1 1 calc R U . . .
C42 C 0.7480(9) 0.6910(4) 0.2646(4) 0.059(3) Uani 1 1 d . . . . .
H70A H 0.6934 0.6768 0.2601 0.088 Uiso 1 1 calc R U . . .
H70B H 0.7834 0.6660 0.2793 0.088 Uiso 1 1 calc R U . . .
H70C H 0.7707 0.7006 0.2341 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7488(6) 0.1264(3) 0.6309(4) 0.043(2) Uani 1 1 d . . . . .
H74A H 0.7079 0.1135 0.6089 0.064 Uiso 1 1 calc R U . . .
H74B H 0.7381 0.1130 0.6623 0.064 Uiso 1 1 calc R U . . .
H74C H 0.8033 0.1161 0.6206 0.064 Uiso 1 1 calc R U . . .
C38 C 0.4792(5) 0.7251(3) 0.4038(3) 0.0353(18) Uani 1 1 d . . . . .
C21 C 0.4875(6) 0.1386(4) 0.5483(4) 0.045(2) Uani 1 1 d . . . . .
H77A H 0.5409 0.1260 0.5384 0.068 Uiso 1 1 calc R U . . .
H77B H 0.4471 0.1318 0.5238 0.068 Uiso 1 1 calc R U . . .
H77C H 0.4710 0.1220 0.5774 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8115(6) 0.3177(3) 0.6366(4) 0.039(2) Uani 1 1 d . . . . .
H82A H 0.8235 0.3268 0.6693 0.059 Uiso 1 1 calc R U . . .
H82B H 0.7750 0.3428 0.6229 0.059 Uiso 1 1 calc R U . . .
H82C H 0.8624 0.3165 0.6186 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7562(7) 0.8726(4) 0.3299(4) 0.047(2) Uani 1 1 d . . . . .
H83A H 0.7061 0.8898 0.3204 0.070 Uiso 1 1 calc R U . . .
H83B H 0.8019 0.8847 0.3109 0.070 Uiso 1 1 calc R U . . .
H83C H 0.7670 0.8794 0.3632 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6078(6) 0.5274(3) 0.5782(4) 0.042(2) Uani 1 1 d . . . . .
H87 H 0.6067 0.5616 0.5692 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6356(5) 0.6147(3) 0.4213(3) 0.0331(17) Uani 1 1 d . . . . .
C8 C 0.6096(5) 0.4886(3) 0.5446(3) 0.0346(17) Uani 1 1 d . . . . .
C10 C 0.5987(7) 0.4619(3) 0.4590(4) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.5892 0.4285 0.4690 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7678(5) 0.7069(4) 0.4855(3) 0.0345(18) Uani 1 1 d . . . . .
C30 C 0.5024(6) 0.1731(3) 0.7166(4) 0.0364(19) Uani 1 1 d . . . . .
C27 C 0.5078(8) 0.2988(5) 0.7771(4) 0.055(3) Uani 1 1 d . . . . .
H5A H 0.4875 0.3275 0.7592 0.082 Uiso 1 1 calc R U . . .
H5B H 0.5630 0.3059 0.7885 0.082 Uiso 1 1 calc R U . . .
H5C H 0.4716 0.2926 0.8039 0.082 Uiso 1 1 calc R U . . .
C12 C 0.6160(8) 0.5243(3) 0.3978(4) 0.051(2) Uani 1 1 d . . . . .
H0AA H 0.6196 0.5338 0.3658 0.062 Uiso 1 1 calc R U . . .
C29 C 0.4826(6) 0.2029(4) 0.7562(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.4565 0.1921 0.7842 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5097(6) 0.2527(4) 0.7456(3) 0.0372(19) Uani 1 1 d . . . . .
C32 C 0.7871(6) 0.6530(4) 0.4960(4) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.8238 0.6398 0.4719 0.072 Uiso 1 1 calc R U . . .
H9B H 0.7365 0.6335 0.4962 0.072 Uiso 1 1 calc R U . . .
H9C H 0.8135 0.6505 0.5268 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7607(6) 0.8463(4) 0.4964(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.7056 0.8583 0.5037 0.075 Uiso 1 1 calc R U . . .
H10B H 0.7820 0.8646 0.4692 0.075 Uiso 1 1 calc R U . . .
H10C H 0.7964 0.8518 0.5234 0.075 Uiso 1 1 calc R U . . .
C31 C 0.4898(7) 0.1172(4) 0.7091(4) 0.053(3) Uani 1 1 d . . . . .
H11A H 0.5424 0.0999 0.7112 0.079 Uiso 1 1 calc R U . . .
H11B H 0.4659 0.1115 0.6781 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4529 0.1042 0.7333 0.079 Uiso 1 1 calc R U . . .
C11 C 0.6018(9) 0.4734(4) 0.4096(4) 0.057(3) Uani 1 1 d . . . . .
H1AA H 0.5947 0.4485 0.3862 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C1 1.824(8) . ?
W1 C3 1.996(9) . ?
W1 C2 2.007(10) . ?
W1 N5 2.197(6) . ?
W1 N3 2.213(7) . ?
W1 N1 2.260(7) . ?
W2 C14 1.831(9) . ?
W2 C16 1.989(11) . ?
W2 C15 2.009(10) . ?
W2 N11 2.209(7) . ?
W2 N13 2.222(7) . ?
W2 N9 2.276(7) . ?
C25 N6 1.358(10) . ?
C25 C24 1.379(12) . ?
C25 C26 1.501(9) . ?
C40 N12 1.361(10) . ?
C40 C39 1.372(12) . ?
C40 C41 1.491(12) . ?
B2 N14 1.532(13) . ?
B2 N12 1.539(10) . ?
B2 N10 1.584(12) . ?
B1 N4 1.531(12) . ?
B1 N6 1.531(11) . ?
B1 N2 1.538(12) . ?
C37 C38 1.497(11) . ?
N1 N2 1.367(10) . ?
N1 C28 1.378(11) . ?
O1 C2 1.139(12) . ?
N3 C18 1.351(11) . ?
N3 N4 1.353(9) . ?
N13 C33 1.340(11) . ?
N13 N14 1.375(10) . ?
N6 N5 1.377(9) . ?
N9 C43 1.317(13) . ?
N9 N10 1.386(10) . ?
C19 C20 1.377(13) . ?
C19 C18 1.393(13) . ?
N5 C23 1.339(10) . ?
C45 N10 1.332(11) . ?
C45 C44 1.359(15) . ?
C45 C46 1.523(13) . ?
N2 C30 1.356(11) . ?
O3 C15 1.127(12) . ?
C6 C7 1.336(15) . ?
C6 C5 1.344(13) . ?
N11 C38 1.350(11) . ?
N11 N12 1.386(9) . ?
O4 C16 1.147(14) . ?
C23 C24 1.387(12) . ?
C23 C22 1.509(11) . ?
C44 C43 1.397(14) . ?
C5 C4 1.393(13) . ?
N7 C8 1.341(10) . ?
N7 C4 1.353(11) . ?
N4 C20 1.368(12) . ?
C43 C42 1.486(15) . ?
C3 O2 1.135(11) . ?
N14 C35 1.357(11) . ?
C18 C17 1.502(12) . ?
C35 C34 1.366(15) . ?
C35 C36 1.482(15) . ?
C1 C4 1.441(11) . ?
N8 C9 1.346(11) . ?
N8 C13 1.360(12) . ?
C20 C21 1.499(12) . ?
C13 C12 1.384(14) . ?
C13 C14 1.453(12) . ?
C34 C33 1.372(14) . ?
C39 C38 1.384(13) . ?
C9 C10 1.386(14) . ?
C9 C8 1.481(11) . ?
C7 C8 1.383(13) . ?
C10 C11 1.413(15) . ?
C33 C32 1.478(14) . ?
C30 C29 1.391(15) . ?
C30 C31 1.494(13) . ?
C27 C28 1.495(15) . ?
C12 C11 1.393(14) . ?
C29 C28 1.408(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 W1 C3 81.9(4) . . ?
C1 W1 C2 80.7(4) . . ?
C3 W1 C2 84.7(4) . . ?
C1 W1 N5 109.9(3) . . ?
C3 W1 N5 168.1(3) . . ?
C2 W1 N5 95.4(3) . . ?
C1 W1 N3 101.8(3) . . ?
C3 W1 N3 98.5(3) . . ?
C2 W1 N3 176.2(3) . . ?
N5 W1 N3 81.0(2) . . ?
C1 W1 N1 167.9(3) . . ?
C3 W1 N1 87.0(3) . . ?
C2 W1 N1 93.5(3) . . ?
N5 W1 N1 81.2(2) . . ?
N3 W1 N1 84.6(2) . . ?
C14 W2 C16 80.2(4) . . ?
C14 W2 C15 82.0(4) . . ?
C16 W2 C15 85.4(4) . . ?
C14 W2 N11 107.5(3) . . ?
C16 W2 N11 96.3(3) . . ?
C15 W2 N11 170.6(3) . . ?
C14 W2 N13 103.0(3) . . ?
C16 W2 N13 176.2(3) . . ?
C15 W2 N13 96.8(3) . . ?
N11 W2 N13 81.0(3) . . ?
C14 W2 N9 168.4(3) . . ?
C16 W2 N9 92.3(3) . . ?
C15 W2 N9 88.6(3) . . ?
N11 W2 N9 82.0(2) . . ?
N13 W2 N9 84.7(3) . . ?
N6 C25 C24 108.5(7) . . ?
N6 C25 C26 122.5(8) . . ?
C24 C25 C26 129.0(8) . . ?
N12 C40 C39 106.8(7) . . ?
N12 C40 C41 121.7(7) . . ?
C39 C40 C41 131.5(8) . . ?
N14 B2 N12 109.1(7) . . ?
N14 B2 N10 109.3(7) . . ?
N12 B2 N10 107.6(7) . . ?
N4 B1 N6 108.7(7) . . ?
N4 B1 N2 109.0(7) . . ?
N6 B1 N2 109.0(7) . . ?
N2 N1 C28 106.6(7) . . ?
N2 N1 W1 119.0(5) . . ?
C28 N1 W1 133.8(6) . . ?
C18 N3 N4 107.2(7) . . ?
C18 N3 W1 132.2(6) . . ?
N4 N3 W1 120.6(5) . . ?
C33 N13 N14 107.3(7) . . ?
C33 N13 W2 132.1(6) . . ?
N14 N13 W2 120.6(5) . . ?
C25 N6 N5 108.5(6) . . ?
C25 N6 B1 130.8(7) . . ?
N5 N6 B1 120.6(6) . . ?
C43 N9 N10 105.8(7) . . ?
C43 N9 W2 135.4(7) . . ?
N10 N9 W2 118.5(5) . . ?
C20 C19 C18 105.8(8) . . ?
C23 N5 N6 107.2(6) . . ?
C23 N5 W1 132.5(5) . . ?
N6 N5 W1 119.9(4) . . ?
N10 C45 C44 108.4(8) . . ?
N10 C45 C46 122.1(9) . . ?
C44 C45 C46 129.5(9) . . ?
C30 N2 N1 110.7(7) . . ?
C30 N2 B1 129.4(8) . . ?
N1 N2 B1 119.8(7) . . ?
C7 C6 C5 123.8(9) . . ?
C38 N11 N12 106.3(7) . . ?
C38 N11 W2 132.8(6) . . ?
N12 N11 W2 120.4(5) . . ?
O1 C2 W1 173.7(8) . . ?
N5 C23 C24 110.0(7) . . ?
N5 C23 C22 122.3(8) . . ?
C24 C23 C22 127.7(7) . . ?
C45 C44 C43 105.6(8) . . ?
C6 C5 C4 117.2(10) . . ?
C8 N7 C4 117.5(8) . . ?
N3 N4 C20 109.5(7) . . ?
N3 N4 B1 120.5(7) . . ?
C20 N4 B1 129.9(7) . . ?
N9 C43 C44 110.4(9) . . ?
N9 C43 C42 123.1(9) . . ?
C44 C43 C42 126.4(10) . . ?
O4 C16 W2 173.3(8) . . ?
O2 C3 W1 174.6(8) . . ?
C35 N14 N13 108.8(7) . . ?
C35 N14 B2 130.5(8) . . ?
N13 N14 B2 120.7(7) . . ?
N3 C18 C19 109.7(8) . . ?
N3 C18 C17 123.0(8) . . ?
C19 C18 C17 127.3(9) . . ?
N14 C35 C34 107.3(9) . . ?
N14 C35 C36 122.7(9) . . ?
C34 C35 C36 129.9(9) . . ?
C4 C1 W1 162.1(7) . . ?
O3 C15 W2 175.6(9) . . ?
C9 N8 C13 118.0(8) . . ?
C40 N12 N11 109.8(6) . . ?
C40 N12 B2 129.8(7) . . ?
N11 N12 B2 120.4(6) . . ?
N4 C20 C19 107.9(8) . . ?
N4 C20 C21 122.7(8) . . ?
C19 C20 C21 129.4(8) . . ?
N8 C13 C12 121.9(8) . . ?
N8 C13 C14 116.5(8) . . ?
C12 C13 C14 121.7(8) . . ?
N7 C4 C5 121.7(8) . . ?
N7 C4 C1 118.2(7) . . ?
C5 C4 C1 120.1(8) . . ?
C35 C34 C33 107.7(8) . . ?
C45 N10 N9 109.7(7) . . ?
C45 N10 B2 129.8(8) . . ?
N9 N10 B2 120.2(6) . . ?
C40 C39 C38 107.8(7) . . ?
N8 C9 C10 122.7(8) . . ?
N8 C9 C8 116.3(8) . . ?
C10 C9 C8 121.0(8) . . ?
C25 C24 C23 105.7(7) . . ?
N11 C38 C39 109.2(7) . . ?
N11 C38 C37 120.9(8) . . ?
C39 C38 C37 129.8(8) . . ?
C6 C7 C8 116.7(8) . . ?
C13 C14 W2 162.1(7) . . ?
N7 C8 C7 123.2(9) . . ?
N7 C8 C9 115.9(8) . . ?
C7 C8 C9 120.9(8) . . ?
C9 C10 C11 120.1(9) . . ?
N13 C33 C34 108.9(8) . . ?
N13 C33 C32 120.9(9) . . ?
C34 C33 C32 130.2(9) . . ?
N2 C30 C29 107.7(8) . . ?
N2 C30 C31 123.1(9) . . ?
C29 C30 C31 129.1(9) . . ?
C13 C12 C11 121.2(10) . . ?
C30 C29 C28 106.4(8) . . ?
N1 C28 C29 108.6(9) . . ?
N1 C28 C27 123.1(9) . . ?
C29 C28 C27 128.2(9) . . ?
C12 C11 C10 116.2(10) . . ?

_refine_diff_density_max         1.801
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_12
_database_code_depnum_ccdc_archive 'CCDC 1968086'
loop_
_audit_author_name
_audit_author_address
'Benjamin J. Frogley'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 189.4 52.3 ?

_smtbx_masks_special_details     ?

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H41 B Ir N8 O2 W, F6 P'
_chemical_formula_sum            'C36 H41 B F6 Ir N8 O2 P W'
_chemical_formula_weight         1149.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8493(4)
_cell_length_b                   13.8233(5)
_cell_length_c                   14.5185(5)
_cell_angle_alpha                114.140(4)
_cell_angle_beta                 106.442(3)
_cell_angle_gamma                103.774(3)
_cell_volume                     2064.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    5690
_cell_measurement_theta_min      4.2320
_cell_measurement_theta_max      69.6820

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    12.194
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_reflns_number            12056
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.694
_diffrn_reflns_theta_max         70.763
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7682
_reflns_number_gt                6712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7682
_refine_ls_number_parameters     515
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.73344(2) 0.34699(2) 0.54781(2) 0.02426(8) Uani 1 1 d . . . . .
W1 W 0.69558(2) 0.48097(2) 0.26921(2) 0.02470(8) Uani 1 1 d . . . . .
P1 P 1.07754(14) 0.88108(13) 1.14716(14) 0.0387(3) Uani 1 1 d . . . . .
F4 F 1.1940(4) 0.9967(3) 1.2308(4) 0.0600(11) Uani 1 1 d . . . . .
F1 F 0.9597(3) 0.7639(3) 1.0601(3) 0.0496(9) Uani 1 1 d . . . . .
F5 F 0.9984(4) 0.9533(3) 1.1675(4) 0.0587(11) Uani 1 1 d . . . . .
F2 F 1.1574(3) 0.8073(3) 1.1272(4) 0.0541(10) Uani 1 1 d . . . . .
F6 F 1.0799(4) 0.8988(4) 1.0454(4) 0.0582(10) Uani 1 1 d . . . . .
N1 N 0.6793(4) 0.4700(4) 0.1051(4) 0.0312(9) Uani 1 1 d . . . . .
O1 O 0.6227(5) 0.6925(4) 0.3331(4) 0.0484(11) Uani 1 1 d . . . . .
N3 N 0.7387(4) 0.3295(4) 0.2042(3) 0.0276(9) Uani 1 1 d . . . . .
N8 N 0.8695(4) 0.4224(4) 0.7061(3) 0.0265(9) Uani 1 1 d . . . . .
F3 F 1.0726(5) 0.8599(4) 1.2459(4) 0.0651(12) Uani 1 1 d . . . . .
N2 N 0.6329(4) 0.3620(4) 0.0110(4) 0.0306(9) Uani 1 1 d . . . . .
N7 N 0.7999(4) 0.5251(3) 0.5933(3) 0.0245(8) Uani 1 1 d . . . . .
N4 N 0.6753(4) 0.2413(4) 0.0944(3) 0.0283(9) Uani 1 1 d . . . . .
O2 O 0.9571(4) 0.6714(4) 0.3998(4) 0.0464(10) Uani 1 1 d . . . . .
N6 N 0.4830(4) 0.2644(4) 0.0571(4) 0.0290(9) Uani 1 1 d . . . . .
N5 N 0.5121(4) 0.3498(4) 0.1632(4) 0.0312(9) Uani 1 1 d . . . . .
C4 C 0.7717(4) 0.5763(4) 0.5326(4) 0.0254(10) Uani 1 1 d . . . . .
C30 C 0.7171(4) 0.1561(5) 0.0746(4) 0.0275(10) Uani 1 1 d . . . . .
C29 C 0.8086(5) 0.1911(5) 0.1750(4) 0.0295(10) Uani 1 1 d . . . . .
H29 H 0.853508 0.150297 0.187803 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8683(4) 0.5944(4) 0.7049(4) 0.0239(9) Uani 1 1 d . . . . .
C17 C 0.6461(5) 0.1936(4) 0.5472(5) 0.0329(11) Uani 1 1 d . . . . .
H17 H 0.674553 0.200541 0.620658 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6349(5) 0.3754(6) -0.0763(5) 0.0373(13) Uani 1 1 d . . . . .
C9 C 0.9166(5) 0.5385(5) 0.7629(4) 0.0262(10) Uani 1 1 d . . . . .
C7 C 0.8964(4) 0.7131(4) 0.7612(4) 0.0278(10) Uani 1 1 d . . . . .
H7 H 0.940582 0.757755 0.838368 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7234(5) 0.1765(5) 0.4945(5) 0.0358(12) Uani 1 1 d . . . . .
H18 H 0.794619 0.173492 0.538844 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0115(5) 0.6017(5) 0.8692(4) 0.0282(10) Uani 1 1 d . . . . .
H10 H 1.043604 0.682314 0.907746 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8204(4) 0.2985(4) 0.2528(4) 0.0253(10) Uani 1 1 d . . . . .
C33 C 0.4109(5) 0.3394(5) 0.1744(5) 0.0314(11) Uani 1 1 d . . . . .
C21 C 0.6153(5) 0.2617(5) 0.3713(4) 0.0364(12) Uani 1 1 d . . . . .
H21 H 0.633634 0.305829 0.335440 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6480(5) 0.6126(5) 0.3065(4) 0.0352(12) Uani 1 1 d . . . . .
C34 C 0.3167(5) 0.2483(5) 0.0774(5) 0.0345(12) Uani 1 1 d . . . . .
H34 H 0.237249 0.223438 0.063955 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0569(5) 0.5441(5) 0.9164(4) 0.0362(12) Uani 1 1 d . . . . .
H11 H 1.122402 0.584932 0.985410 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8579(5) 0.7639(5) 0.7012(4) 0.0327(11) Uani 1 1 d . . . . .
H6 H 0.871299 0.841868 0.737100 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9055(5) 0.3705(5) 0.3733(4) 0.0324(11) Uani 1 1 d . . . . .
H27A H 0.946487 0.448052 0.391023 0.049 Uiso 1 1 calc R U . . .
H27B H 0.961906 0.337906 0.388282 0.049 Uiso 1 1 calc R U . . .
H27C H 0.863022 0.371995 0.418336 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9110(5) 0.3662(5) 0.7544(4) 0.0336(12) Uani 1 1 d . . . . .
H13 H 0.876294 0.285650 0.715825 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7985(5) 0.6944(5) 0.5855(4) 0.0312(11) Uani 1 1 d . . . . .
H5 H 0.776320 0.727457 0.542865 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3636(5) 0.2011(4) 0.0036(4) 0.0289(10) Uani 1 1 d . . . . .
C14 C 0.5578(5) 0.3024(5) 0.4393(4) 0.0328(11) Uani 1 1 d . . . . .
H14 H 0.542542 0.369049 0.440762 0.039 Uiso 1 1 calc R U . . .
C1 C 0.7228(4) 0.5131(4) 0.4116(4) 0.0279(10) Uani 1 1 d . . . . .
C24 C 0.6842(6) 0.4917(6) -0.0373(5) 0.0449(15) Uani 1 1 d . . . . .
H24 H 0.697957 0.525752 -0.078676 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6836(6) 0.1050(5) 0.3696(5) 0.0419(14) Uani 1 1 d . . . . .
H19A H 0.648525 0.023385 0.344913 0.050 Uiso 1 1 calc R U . . .
H19B H 0.751998 0.118639 0.353171 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4085(5) 0.4221(5) 0.2793(5) 0.0365(12) Uani 1 1 d . . . . .
H32A H 0.486924 0.462393 0.339217 0.055 Uiso 1 1 calc R U . . .
H32B H 0.355693 0.379905 0.298088 0.055 Uiso 1 1 calc R U . . .
H32C H 0.381475 0.477069 0.267901 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5938(5) 0.1355(5) 0.3061(5) 0.0385(13) Uani 1 1 d . . . . .
H20A H 0.597696 0.118617 0.235697 0.046 Uiso 1 1 calc R U . . .
H20B H 0.514639 0.087487 0.289413 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7097(5) 0.5492(6) 0.0753(5) 0.0370(13) Uani 1 1 d . . . . .
C31 C 0.6658(5) 0.0493(5) -0.0364(4) 0.0351(12) Uani 1 1 d . . . . .
H31A H 0.589002 0.000390 -0.051049 0.053 Uiso 1 1 calc R U . . .
H31B H 0.716949 0.008742 -0.036924 0.053 Uiso 1 1 calc R U . . .
H31C H 0.658204 0.069641 -0.093040 0.053 Uiso 1 1 calc R U . . .
C12 C 1.0041(5) 0.4251(5) 0.8600(5) 0.0351(12) Uani 1 1 d . . . . .
H12 H 1.030501 0.384541 0.892293 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5942(6) 0.2733(6) -0.1907(5) 0.0484(16) Uani 1 1 d . . . . .
H26A H 0.638595 0.227292 -0.185732 0.073 Uiso 1 1 calc R U . . .
H26B H 0.606771 0.300336 -0.239528 0.073 Uiso 1 1 calc R U . . .
H26C H 0.511338 0.227116 -0.219717 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8631(5) 0.6003(5) 0.3482(5) 0.0340(12) Uani 1 1 d . . . . .
C22 C 0.7624(7) 0.6757(6) 0.1548(6) 0.0490(16) Uani 1 1 d . . . . .
H22A H 0.701404 0.700044 0.167940 0.074 Uiso 1 1 calc R U . . .
H22B H 0.798806 0.715645 0.123944 0.074 Uiso 1 1 calc R U . . .
H22C H 0.821228 0.693585 0.224095 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3026(5) 0.1029(5) -0.1143(5) 0.0402(13) Uani 1 1 d . . . . .
H36A H 0.316793 0.130552 -0.162346 0.060 Uiso 1 1 calc R U . . .
H36B H 0.218866 0.070561 -0.135832 0.060 Uiso 1 1 calc R U . . .
H36C H 0.332829 0.044440 -0.120779 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5118(6) 0.1427(6) 0.4849(5) 0.0447(15) Uani 1 1 d . . . . .
H16A H 0.476620 0.125846 0.530478 0.054 Uiso 1 1 calc R U . . .
H16B H 0.485696 0.070414 0.416313 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4680(6) 0.2266(6) 0.4566(6) 0.0453(15) Uani 1 1 d . . . . .
H15A H 0.394043 0.181985 0.389215 0.054 Uiso 1 1 calc R U . . .
H15B H 0.452519 0.275483 0.516881 0.054 Uiso 1 1 calc R U . . .
B1 B 0.5775(5) 0.2515(6) 0.0132(5) 0.0312(12) Uani 1 1 d D . . . .
H1 H 0.530(6) 0.171(4) -0.074(3) 0.05(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N8 2.080(4) . ?
Ir1 C18 2.116(5) . ?
Ir1 C14 2.118(5) . ?
Ir1 N7 2.139(4) . ?
Ir1 C17 2.144(5) . ?
Ir1 C21 2.176(5) . ?
W1 C1 1.833(5) . ?
W1 C2 1.973(6) . ?
W1 C3 2.009(6) . ?
W1 N3 2.195(4) . ?
W1 N5 2.201(4) . ?
W1 N1 2.270(4) . ?
P1 F4 1.585(4) . ?
P1 F3 1.591(5) . ?
P1 F5 1.591(4) . ?
P1 F6 1.600(4) . ?
P1 F1 1.609(4) . ?
P1 F2 1.613(4) . ?
N1 C23 1.348(7) . ?
N1 N2 1.378(7) . ?
O1 C2 1.169(7) . ?
N3 C28 1.351(6) . ?
N3 N4 1.376(6) . ?
N8 C9 1.339(7) . ?
N8 C13 1.345(7) . ?
N2 C25 1.361(7) . ?
N2 B1 1.542(8) . ?
N7 C8 1.356(6) . ?
N7 C4 1.364(6) . ?
N4 C30 1.366(7) . ?
N4 B1 1.539(7) . ?
O2 C3 1.143(7) . ?
N6 C35 1.361(7) . ?
N6 N5 1.372(6) . ?
N6 B1 1.536(7) . ?
N5 C33 1.337(7) . ?
C4 C5 1.391(7) . ?
C4 C1 1.450(7) . ?
C30 C29 1.388(7) . ?
C30 C31 1.483(7) . ?
C29 C28 1.388(7) . ?
C29 H29 0.9300 . ?
C8 C7 1.394(7) . ?
C8 C9 1.469(7) . ?
C17 C18 1.421(8) . ?
C17 C16 1.520(8) . ?
C17 H17 0.9800 . ?
C25 C24 1.368(10) . ?
C25 C26 1.504(9) . ?
C9 C10 1.399(7) . ?
C7 C6 1.385(7) . ?
C7 H7 0.9300 . ?
C18 C19 1.515(8) . ?
C18 H18 0.9800 . ?
C10 C11 1.373(8) . ?
C10 H10 0.9300 . ?
C28 C27 1.491(7) . ?
C33 C34 1.376(8) . ?
C33 C32 1.499(8) . ?
C21 C14 1.412(8) . ?
C21 C20 1.512(8) . ?
C21 H21 0.9800 . ?
C34 C35 1.385(8) . ?
C34 H34 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C6 C5 1.390(7) . ?
C6 H6 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13 C12 1.386(8) . ?
C13 H13 0.9300 . ?
C5 H5 0.9300 . ?
C35 C36 1.490(7) . ?
C14 C15 1.514(8) . ?
C14 H14 0.9800 . ?
C24 C23 1.387(9) . ?
C24 H24 0.9300 . ?
C19 C20 1.519(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 C22 1.480(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C12 H12 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 C15 1.550(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
B1 H1 1.14(2) . ?

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
N8 Ir1 C18 95.7(2) . . ?
N8 Ir1 C14 152.14(19) . . ?
C18 Ir1 C14 97.5(2) . . ?
N8 Ir1 N7 78.82(16) . . ?
C18 Ir1 N7 159.6(2) . . ?
C14 Ir1 N7 96.12(19) . . ?
N8 Ir1 C17 93.87(19) . . ?
C18 Ir1 C17 39.0(2) . . ?
C14 Ir1 C17 81.4(2) . . ?
N7 Ir1 C17 159.66(19) . . ?
N8 Ir1 C21 169.5(2) . . ?
C18 Ir1 C21 80.0(2) . . ?
C14 Ir1 C21 38.4(2) . . ?
N7 Ir1 C21 101.91(19) . . ?
C17 Ir1 C21 88.7(2) . . ?
C1 W1 C2 85.3(2) . . ?
C1 W1 C3 82.0(2) . . ?
C2 W1 C3 86.2(2) . . ?
C1 W1 N3 102.33(18) . . ?
C2 W1 N3 172.20(19) . . ?
C3 W1 N3 96.2(2) . . ?
C1 W1 N5 105.3(2) . . ?
C2 W1 N5 93.9(2) . . ?
C3 W1 N5 172.68(19) . . ?
N3 W1 N5 82.85(17) . . ?
C1 W1 N1 171.3(2) . . ?
C2 W1 N1 89.26(19) . . ?
C3 W1 N1 90.92(19) . . ?
N3 W1 N1 83.27(16) . . ?
N5 W1 N1 81.76(17) . . ?
F4 P1 F3 91.6(3) . . ?
F4 P1 F5 90.0(2) . . ?
F3 P1 F5 89.8(3) . . ?
F4 P1 F6 89.9(3) . . ?
F3 P1 F6 178.4(3) . . ?
F5 P1 F6 90.6(3) . . ?
F4 P1 F1 178.8(3) . . ?
F3 P1 F1 89.6(2) . . ?
F5 P1 F1 90.2(2) . . ?
F6 P1 F1 88.9(2) . . ?
F4 P1 F2 90.2(2) . . ?
F3 P1 F2 89.7(3) . . ?
F5 P1 F2 179.5(3) . . ?
F6 P1 F2 89.9(2) . . ?
F1 P1 F2 89.6(2) . . ?
C23 N1 N2 107.5(4) . . ?
C23 N1 W1 134.1(4) . . ?
N2 N1 W1 118.4(3) . . ?
C28 N3 N4 106.5(4) . . ?
C28 N3 W1 132.5(3) . . ?
N4 N3 W1 121.0(3) . . ?
C9 N8 C13 119.3(5) . . ?
C9 N8 Ir1 114.3(3) . . ?
C13 N8 Ir1 126.4(4) . . ?
C25 N2 N1 108.6(5) . . ?
C25 N2 B1 130.2(5) . . ?
N1 N2 B1 120.8(4) . . ?
C8 N7 C4 118.1(4) . . ?
C8 N7 Ir1 110.7(3) . . ?
C4 N7 Ir1 130.5(3) . . ?
C30 N4 N3 110.2(4) . . ?
C30 N4 B1 129.8(4) . . ?
N3 N4 B1 120.0(4) . . ?
C35 N6 N5 109.3(4) . . ?
C35 N6 B1 129.1(5) . . ?
N5 N6 B1 121.6(4) . . ?
C33 N5 N6 107.0(4) . . ?
C33 N5 W1 133.0(4) . . ?
N6 N5 W1 119.6(3) . . ?
N7 C4 C5 120.7(5) . . ?
N7 C4 C1 121.9(4) . . ?
C5 C4 C1 117.1(4) . . ?
N4 C30 C29 106.7(5) . . ?
N4 C30 C31 122.7(5) . . ?
C29 C30 C31 130.7(5) . . ?
C30 C29 C28 107.0(5) . . ?
C30 C29 H29 126.5 . . ?
C28 C29 H29 126.5 . . ?
N7 C8 C7 122.4(4) . . ?
N7 C8 C9 116.1(4) . . ?
C7 C8 C9 121.4(5) . . ?
C18 C17 C16 124.2(5) . . ?
C18 C17 Ir1 69.4(3) . . ?
C16 C17 Ir1 113.5(4) . . ?
C18 C17 H17 113.9 . . ?
C16 C17 H17 113.9 . . ?
Ir1 C17 H17 113.9 . . ?
N2 C25 C24 107.9(5) . . ?
N2 C25 C26 121.8(6) . . ?
C24 C25 C26 130.2(5) . . ?
N8 C9 C10 121.0(5) . . ?
N8 C9 C8 116.5(4) . . ?
C10 C9 C8 122.4(5) . . ?
C6 C7 C8 119.3(5) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C17 C18 C19 124.9(6) . . ?
C17 C18 Ir1 71.6(3) . . ?
C19 C18 Ir1 112.8(4) . . ?
C17 C18 H18 113.5 . . ?
C19 C18 H18 113.5 . . ?
Ir1 C18 H18 113.5 . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N3 C28 C29 109.7(4) . . ?
N3 C28 C27 123.1(5) . . ?
C29 C28 C27 127.2(5) . . ?
N5 C33 C34 110.1(5) . . ?
N5 C33 C32 121.7(5) . . ?
C34 C33 C32 128.2(5) . . ?
C14 C21 C20 123.6(5) . . ?
C14 C21 Ir1 68.6(3) . . ?
C20 C21 Ir1 113.3(4) . . ?
C14 C21 H21 114.4 . . ?
C20 C21 H21 114.4 . . ?
Ir1 C21 H21 114.3 . . ?
O1 C2 W1 177.2(5) . . ?
C33 C34 C35 106.5(5) . . ?
C33 C34 H34 126.8 . . ?
C35 C34 H34 126.8 . . ?
C10 C11 C12 119.0(5) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C6 C5 117.9(5) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C13 C12 121.8(5) . . ?
N8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N6 C35 C34 107.2(5) . . ?
N6 C35 C36 122.9(5) . . ?
C34 C35 C36 129.9(5) . . ?
C21 C14 C15 124.8(5) . . ?
C21 C14 Ir1 73.0(3) . . ?
C15 C14 Ir1 111.1(4) . . ?
C21 C14 H14 113.6 . . ?
C15 C14 H14 113.6 . . ?
Ir1 C14 H14 113.6 . . ?
C4 C1 W1 160.2(4) . . ?
C25 C24 C23 107.2(5) . . ?
C25 C24 H24 126.4 . . ?
C23 C24 H24 126.4 . . ?
C18 C19 C20 111.4(5) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C21 C20 C19 112.3(5) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N1 C23 C24 108.7(6) . . ?
N1 C23 C22 123.1(5) . . ?
C24 C23 C22 128.2(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C3 W1 175.1(5) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C16 C15 111.8(5) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C14 C15 C16 112.0(5) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 B1 N4 108.9(4) . . ?
N6 B1 N2 108.1(5) . . ?
N4 B1 N2 108.6(4) . . ?
N6 B1 H1 107(4) . . ?
N4 B1 H1 113(4) . . ?
N2 B1 H1 112(3) . . ?

_refine_diff_density_max         1.938
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.145



