# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2173522'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;

_audit_creation_method           'CIF-fill 1.2y (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-PCy3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.71 (C70 H81 B2 Br4 N2 P5 W), 0.29 (C70 H81 B2 Br4 N2 O P5 W), C6 H6'
_chemical_formula_sum            'C76 H87 B2 Br4 N2 O0.29 P5 W'
_chemical_formula_weight         1713.15

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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                   13.687(4)
_cell_length_b                   30.454(15)
_cell_length_c                   17.661(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.815(16)
_cell_angle_gamma                90
_cell_volume                     7149(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      25.41


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             3433.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    4.008
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.1190
1.00 0.00 -1.00 0.0180
-1.00 0.00 1.00 0.0740
1.00 -1.00 1.00 0.0890
-1.00 1.00 -1.00 0.1360
0.00 0.00 -1.00 0.1400
-1.00 0.00 0.00 0.1410
0.00 -1.00 0.00 0.0180
0.00 1.00 0.00 0.0030

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            79403
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.672
_diffrn_reflns_theta_max         25.476
_diffrn_reflns_theta_full        25.476
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13255
_reflns_number_gt                10147
_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       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The asymmetric unit contains one benzene molecule modelled as twofold disordered (RESI 15 and 115) in a 21:79 ratio.
Furthermore the main complex itself is the overlap of two distinct complexes, one with PCy3 ligand (79%, RESI 2),
the other with an OPCy3 ligand (21%, RESI 3). The ADPs of both residues were equalized using SIMU 0.01 and the Cy groups with SAME.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+36.7589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13255
_refine_ls_number_parameters     1080
_refine_ls_number_restraints     1281
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.013
_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
Br1_1 Br 0.61497(5) 0.11514(2) 0.26727(4) 0.02413(15) Uani 1 1 d . . . . .
W1_1 W 0.58758(2) 0.19968(2) 0.28766(2) 0.01729(7) Uani 1 1 d . . . . .
N1_1 N 0.5678(3) 0.25706(18) 0.2959(3) 0.0204(12) Uani 1 1 d . . . . .
N2_1 N 0.5472(4) 0.29726(19) 0.2940(3) 0.0257(12) Uani 1 1 d . . . . .
B1_1 B 0.5777(6) 0.3354(3) 0.3329(4) 0.0289(18) Uani 1 1 d . . . . .
Br2_1 Br 0.69566(5) 0.33271(2) 0.42838(4) 0.03251(17) Uani 1 1 d . . . . .
B2_1 B 0.5150(6) 0.3840(3) 0.3152(4) 0.0242(16) Uani 1 1 d . . . . .
Br3_1 Br 0.40642(5) 0.38056(2) 0.21314(4) 0.03458(17) Uani 1 1 d . . . . .
Br4_1 Br 0.44205(6) 0.38796(2) 0.40466(4) 0.03620(18) Uani 1 1 d . . . . .
P5_2 P 0.5811(2) 0.44334(12) 0.31247(16) 0.0216(7) Uani 0.705(5) 1 d . U P A 1
C1_21 C 0.5073(8) 0.4860(3) 0.3481(8) 0.029(2) Uani 0.705(5) 1 d D U P A 1
H1_21 H 0.507662 0.477202 0.402708 0.035 Uiso 0.705(5) 1 calc R U P A 1
C2_21 C 0.3951(9) 0.4876(4) 0.3046(7) 0.032(2) Uani 0.705(5) 1 d D U P A 1
H2A_21 H 0.387957 0.499432 0.251370 0.039 Uiso 0.705(5) 1 calc R U P A 1
H2AB_21 H 0.365735 0.457765 0.300469 0.039 Uiso 0.705(5) 1 calc R U P A 1
C3_21 C 0.3409(9) 0.5173(5) 0.3509(8) 0.032(2) Uani 0.705(5) 1 d D U P A 1
H3A_21 H 0.343722 0.503676 0.402253 0.039 Uiso 0.705(5) 1 calc R U P A 1
H3AB_21 H 0.269277 0.519650 0.322860 0.039 Uiso 0.705(5) 1 calc R U P A 1
C4_21 C 0.3862(8) 0.5634(5) 0.3635(11) 0.032(2) Uani 0.705(5) 1 d D U P A 1
H4A_21 H 0.375484 0.578687 0.312749 0.038 Uiso 0.705(5) 1 calc R U P A 1
H4AB_21 H 0.351707 0.580379 0.397237 0.038 Uiso 0.705(5) 1 calc R U P A 1
C5_21 C 0.4975(8) 0.5614(5) 0.4011(9) 0.034(2) Uani 0.705(5) 1 d D U P A 1
H5A_21 H 0.507601 0.549751 0.454756 0.041 Uiso 0.705(5) 1 calc R U P A 1
H5AB_21 H 0.525974 0.591396 0.404555 0.041 Uiso 0.705(5) 1 calc R U P A 1
C6_21 C 0.5535(8) 0.5321(3) 0.3547(8) 0.032(2) Uani 0.705(5) 1 d D U P A 1
H6A_21 H 0.625711 0.530606 0.381570 0.039 Uiso 0.705(5) 1 calc R U P A 1
H6AB_21 H 0.547711 0.544594 0.302088 0.039 Uiso 0.705(5) 1 calc R U P A 1
C1_22 C 0.7095(7) 0.4423(4) 0.3777(5) 0.0295(17) Uani 0.705(5) 1 d D U P A 1
H1_22 H 0.735660 0.412009 0.372605 0.035 Uiso 0.705(5) 1 calc R U P A 1
C2_22 C 0.7033(7) 0.4464(4) 0.4646(5) 0.030(2) Uani 0.705(5) 1 d D U P A 1
H2A_22 H 0.680877 0.476282 0.474481 0.036 Uiso 0.705(5) 1 calc R U P A 1
H2AB_22 H 0.653907 0.425040 0.475552 0.036 Uiso 0.705(5) 1 calc R U P A 1
C3_22 C 0.8075(7) 0.4373(4) 0.5178(6) 0.036(2) Uani 0.705(5) 1 d D U P A 1
H3A_22 H 0.804641 0.441543 0.572808 0.043 Uiso 0.705(5) 1 calc R U P A 1
H3AB_22 H 0.826147 0.406338 0.511433 0.043 Uiso 0.705(5) 1 calc R U P A 1
C4_22 C 0.8876(7) 0.4673(4) 0.4994(5) 0.037(2) Uani 0.705(5) 1 d D U P A 1
H4A_22 H 0.872687 0.498117 0.510805 0.045 Uiso 0.705(5) 1 calc R U P A 1
H4AB_22 H 0.954031 0.459537 0.533222 0.045 Uiso 0.705(5) 1 calc R U P A 1
C5_22 C 0.8916(7) 0.4635(4) 0.4155(6) 0.038(2) Uani 0.705(5) 1 d D U P A 1
H5A_22 H 0.912529 0.433368 0.405426 0.046 Uiso 0.705(5) 1 calc R U P A 1
H5AB_22 H 0.942585 0.484160 0.404936 0.046 Uiso 0.705(5) 1 calc R U P A 1
C6_22 C 0.7892(7) 0.4736(4) 0.3600(6) 0.034(2) Uani 0.705(5) 1 d D U P A 1
H6A_22 H 0.793767 0.469788 0.305303 0.041 Uiso 0.705(5) 1 calc R U P A 1
H6AB_22 H 0.769955 0.504364 0.367058 0.041 Uiso 0.705(5) 1 calc R U P A 1
C1_123 C 0.6039(19) 0.4605(8) 0.2173(11) 0.031(2) Uani 0.353(2) 1 d D U P A 1
H1_123 H 0.651839 0.485740 0.229522 0.037 Uiso 0.353(2) 1 calc R U P A 1
C2_123 C 0.5129(12) 0.4780(6) 0.1540(8) 0.023(2) Uani 0.353(2) 1 d D U P A 1
H2A_123 H 0.460353 0.454980 0.141216 0.027 Uiso 0.353(2) 1 calc R U P A 1
H2AB_123 H 0.483656 0.503878 0.174268 0.027 Uiso 0.353(2) 1 calc R U P A 1
C3_123 C 0.5469(13) 0.4907(5) 0.0805(9) 0.028(3) Uani 0.353(2) 1 d D U P A 1
H3A_123 H 0.598029 0.514224 0.092689 0.034 Uiso 0.353(2) 1 calc R U P A 1
H3AB_123 H 0.488806 0.501737 0.040256 0.034 Uiso 0.353(2) 1 calc R U P A 1
C4_123 C 0.5930(14) 0.4488(6) 0.0487(10) 0.035(3) Uani 0.353(2) 1 d D U P A 1
H4A_123 H 0.547179 0.423268 0.044490 0.042 Uiso 0.353(2) 1 calc R U P A 1
H4AB_123 H 0.606664 0.454631 -0.002901 0.042 Uiso 0.353(2) 1 calc R U P A 1
C5_123 C 0.6907(14) 0.4409(8) 0.1107(12) 0.037(3) Uani 0.353(2) 1 d D U P A 1
H5A_123 H 0.729855 0.468505 0.121684 0.044 Uiso 0.353(2) 1 calc R U P A 1
H5AB_123 H 0.732393 0.418624 0.092386 0.044 Uiso 0.353(2) 1 calc R U P A 1
C6_123 C 0.660(2) 0.4247(9) 0.1845(15) 0.033(3) Uani 0.353(2) 1 d D U P A 1
H6A_123 H 0.617076 0.398421 0.171636 0.040 Uiso 0.353(2) 1 calc R U P A 1
H6AB_123 H 0.721489 0.416247 0.224329 0.040 Uiso 0.353(2) 1 calc R U P A 1
C1_223 C 0.592(2) 0.4555(8) 0.2129(13) 0.031(2) Uani 0.353(2) 1 d D U P A 3
H1_223 H 0.5210(19) 0.4546(12) 0.180(4) 0.037 Uiso 0.353(2) 1 d D U P A 3
C2_223 C 0.6321(18) 0.5013(6) 0.1972(10) 0.039(3) Uani 0.353(2) 1 d D U P A 3
H2A_223 H 0.592778 0.524253 0.216339 0.047 Uiso 0.353(2) 1 calc R U P A 3
H2AB_223 H 0.703319 0.504174 0.225952 0.047 Uiso 0.353(2) 1 calc R U P A 3
C3_223 C 0.6234(19) 0.5077(6) 0.1099(10) 0.043(3) Uani 0.353(2) 1 d D U P A 3
H3A_223 H 0.683641 0.523721 0.103183 0.052 Uiso 0.353(2) 1 calc R U P A 3
H3AB_223 H 0.564045 0.526401 0.088525 0.052 Uiso 0.353(2) 1 calc R U P A 3
C4_223 C 0.6133(18) 0.4651(6) 0.0621(11) 0.045(3) Uani 0.353(2) 1 d D U P A 3
H4A_223 H 0.541077 0.457414 0.045054 0.054 Uiso 0.353(2) 1 calc R U P A 3
H4AB_223 H 0.638155 0.470551 0.014739 0.054 Uiso 0.353(2) 1 calc R U P A 3
C5_223 C 0.6682(18) 0.4272(6) 0.1041(13) 0.036(3) Uani 0.353(2) 1 d D U P A 3
H5A_223 H 0.741124 0.431851 0.109684 0.043 Uiso 0.353(2) 1 calc R U P A 3
H5AB_223 H 0.648789 0.400544 0.071822 0.043 Uiso 0.353(2) 1 calc R U P A 3
C6_223 C 0.650(3) 0.4186(8) 0.1848(15) 0.033(3) Uani 0.353(2) 1 d D U P A 3
H6A_223 H 0.611697 0.390927 0.183397 0.040 Uiso 0.353(2) 1 calc R U P A 3
H6AB_223 H 0.715633 0.414748 0.222566 0.040 Uiso 0.353(2) 1 calc R U P A 3
O1_3 O 0.5809(13) 0.4161(7) 0.3203(10) 0.034(3) Uani 0.295(5) 1 d . U P A 2
P5_3 P 0.6070(6) 0.4634(3) 0.3115(5) 0.0341(15) Uani 0.295(5) 1 d . U P A 2
C1_31 C 0.5185(19) 0.4973(8) 0.345(2) 0.030(3) Uani 0.295(5) 1 d D U P A 2
H1_31 H 0.513098 0.484368 0.395674 0.036 Uiso 0.295(5) 1 calc R U P A 2
C2_31 C 0.411(2) 0.4948(10) 0.2907(17) 0.030(3) Uani 0.295(5) 1 d D U P A 2
H2A_31 H 0.408393 0.510846 0.241553 0.037 Uiso 0.295(5) 1 calc R U P A 2
H2AB_31 H 0.392152 0.463782 0.277741 0.037 Uiso 0.295(5) 1 calc R U P A 2
C3_31 C 0.338(2) 0.5153(12) 0.334(2) 0.032(3) Uani 0.295(5) 1 d D U P A 2
H3A_31 H 0.338496 0.497587 0.380694 0.038 Uiso 0.295(5) 1 calc R U P A 2
H3AB_31 H 0.269598 0.514398 0.299617 0.038 Uiso 0.295(5) 1 calc R U P A 2
C4_31 C 0.3646(19) 0.5630(12) 0.359(3) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H4A_31 H 0.354364 0.581901 0.311647 0.039 Uiso 0.295(5) 1 calc R U P A 2
H4AB_31 H 0.319164 0.573519 0.390715 0.039 Uiso 0.295(5) 1 calc R U P A 2
C5_31 C 0.4721(19) 0.5665(11) 0.404(2) 0.034(3) Uani 0.295(5) 1 d D U P A 2
H5A_31 H 0.479091 0.551775 0.455444 0.041 Uiso 0.295(5) 1 calc R U P A 2
H5AB_31 H 0.489513 0.597884 0.414580 0.041 Uiso 0.295(5) 1 calc R U P A 2
C6_31 C 0.5458(18) 0.5457(8) 0.362(2) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H6A_31 H 0.542434 0.561487 0.312007 0.039 Uiso 0.295(5) 1 calc R U P A 2
H6AB_31 H 0.615373 0.548064 0.394069 0.039 Uiso 0.295(5) 1 calc R U P A 2
C1_32 C 0.7289(16) 0.4704(8) 0.3795(10) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H1_32 H 0.752552 0.500990 0.373893 0.040 Uiso 0.295(5) 1 calc R U P A 2
C2_32 C 0.8076(13) 0.4380(8) 0.3599(11) 0.032(3) Uani 0.295(5) 1 d D U P A 2
H2A_32 H 0.783524 0.407398 0.361461 0.039 Uiso 0.295(5) 1 calc R U P A 2
H2AB_32 H 0.815708 0.443873 0.306578 0.039 Uiso 0.295(5) 1 calc R U P A 2
C3_32 C 0.9085(14) 0.4434(9) 0.4185(11) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H3A_32 H 0.935548 0.473098 0.413053 0.040 Uiso 0.295(5) 1 calc R U P A 2
H3AB_32 H 0.956874 0.421613 0.407418 0.040 Uiso 0.295(5) 1 calc R U P A 2
C4_32 C 0.8972(15) 0.4372(8) 0.5021(11) 0.035(3) Uani 0.295(5) 1 d D U P A 2
H4A_32 H 0.873894 0.406901 0.508434 0.042 Uiso 0.295(5) 1 calc R U P A 2
H4AB_32 H 0.963379 0.441189 0.539120 0.042 Uiso 0.295(5) 1 calc R U P A 2
C5_32 C 0.8232(14) 0.4694(8) 0.5208(11) 0.031(3) Uani 0.295(5) 1 d D U P A 2
H5A_32 H 0.848368 0.499700 0.517539 0.038 Uiso 0.295(5) 1 calc R U P A 2
H5AB_32 H 0.816431 0.464521 0.574705 0.038 Uiso 0.295(5) 1 calc R U P A 2
C6_32 C 0.7198(14) 0.4643(9) 0.4635(11) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H6A_32 H 0.692349 0.434774 0.469483 0.039 Uiso 0.295(5) 1 calc R U P A 2
H6AB_32 H 0.672590 0.486392 0.475481 0.039 Uiso 0.295(5) 1 calc R U P A 2
C1_33 C 0.612(2) 0.4723(8) 0.2136(14) 0.032(2) Uani 0.295(5) 1 d D U P A 2
H1_33 H 0.542822 0.480976 0.183555 0.038 Uiso 0.295(5) 1 calc R U P A 2
C2_33 C 0.6862(19) 0.5109(7) 0.2081(11) 0.037(3) Uani 0.295(5) 1 d D U P A 2
H2A_33 H 0.668504 0.537487 0.234215 0.044 Uiso 0.295(5) 1 calc R U P A 2
H2AB_33 H 0.756123 0.502423 0.233669 0.044 Uiso 0.295(5) 1 calc R U P A 2
C3_33 C 0.6764(19) 0.5199(6) 0.1214(11) 0.035(3) Uani 0.295(5) 1 d D U P A 2
H3A_33 H 0.724091 0.543385 0.115501 0.042 Uiso 0.295(5) 1 calc R U P A 2
H3AB_33 H 0.607446 0.530271 0.097379 0.042 Uiso 0.295(5) 1 calc R U P A 2
C4_33 C 0.6986(17) 0.4781(6) 0.0789(12) 0.032(3) Uani 0.295(5) 1 d D U P A 2
H4A_33 H 0.685757 0.484713 0.022444 0.038 Uiso 0.295(5) 1 calc R U P A 2
H4AB_33 H 0.771059 0.471133 0.097367 0.038 Uiso 0.295(5) 1 calc R U P A 2
C5_33 C 0.640(2) 0.4385(7) 0.0891(13) 0.034(3) Uani 0.295(5) 1 d D U P A 2
H5A_33 H 0.667443 0.412452 0.067936 0.041 Uiso 0.295(5) 1 calc R U P A 2
H5AB_33 H 0.568841 0.442194 0.059680 0.041 Uiso 0.295(5) 1 calc R U P A 2
C6_33 C 0.643(3) 0.4311(7) 0.1755(14) 0.033(3) Uani 0.295(5) 1 d D U P A 2
H6A_33 H 0.712425 0.422709 0.203249 0.040 Uiso 0.295(5) 1 calc R U P A 2
H6AB_33 H 0.597846 0.406491 0.180631 0.040 Uiso 0.295(5) 1 calc R U P A 2
P1_5 P 0.61379(12) 0.18704(5) 0.43061(9) 0.0196(3) Uani 1 1 d . . . . .
C2_5 C 0.7262(4) 0.2174(2) 0.4805(3) 0.0213(14) Uani 1 1 d . . . . .
H2A_5 H 0.710353 0.249148 0.480150 0.026 Uiso 1 1 calc R U . . .
H2AB_5 H 0.747112 0.207660 0.535422 0.026 Uiso 1 1 calc R U . . .
C3_5 C 0.8123(5) 0.2100(2) 0.4405(3) 0.0239(14) Uani 1 1 d . . . . .
H3A_5 H 0.842158 0.180721 0.455581 0.029 Uiso 1 1 calc R U . . .
H3AB_5 H 0.865199 0.232243 0.459612 0.029 Uiso 1 1 calc R U . . .
P2_5 P 0.77329(12) 0.21316(5) 0.33241(9) 0.0199(3) Uani 1 1 d . . . . .
P3_6 P 0.40582(11) 0.17859(6) 0.24692(9) 0.0201(3) Uani 1 1 d . . . . .
C2_6 C 0.3819(5) 0.1559(2) 0.1477(4) 0.0246(14) Uani 1 1 d . . . . .
H2A_6 H 0.417120 0.127531 0.148018 0.029 Uiso 1 1 calc R U . . .
H2AB_6 H 0.308878 0.151079 0.126753 0.029 Uiso 1 1 calc R U . . .
C3_6 C 0.4212(4) 0.1893(2) 0.0980(3) 0.0233(14) Uani 1 1 d . . . . .
H3A_6 H 0.381651 0.216802 0.094729 0.028 Uiso 1 1 calc R U . . .
H3AB_6 H 0.413007 0.177680 0.044574 0.028 Uiso 1 1 calc R U . . .
P4_6 P 0.55594(12) 0.20121(6) 0.14109(9) 0.0199(3) Uani 1 1 d . . . . .
C1_7 C 0.5222(4) 0.2084(2) 0.4817(3) 0.0238(14) Uani 1 1 d . . . . .
C2_7 C 0.4768(5) 0.1832(2) 0.5290(4) 0.0267(15) Uani 1 1 d . . . . .
H2_7 H 0.493150 0.152907 0.536146 0.032 Uiso 1 1 calc R U . . .
C3_7 C 0.4079(5) 0.2015(3) 0.5659(4) 0.0367(17) Uani 1 1 d . . . . .
H3_7 H 0.376614 0.183662 0.597460 0.044 Uiso 1 1 calc R U . . .
C4_7 C 0.3849(5) 0.2450(3) 0.5573(4) 0.0341(17) Uani 1 1 d . . . . .
H4_7 H 0.338083 0.257521 0.583020 0.041 Uiso 1 1 calc R U . . .
C5_7 C 0.4301(5) 0.2710(3) 0.5107(4) 0.0347(17) Uani 1 1 d . . . . .
H5_7 H 0.414139 0.301366 0.504740 0.042 Uiso 1 1 calc R U . . .
C6_7 C 0.4973(5) 0.2532(2) 0.4733(4) 0.0255(15) Uani 1 1 d . . . . .
H6_7 H 0.527518 0.271208 0.441326 0.031 Uiso 1 1 calc R U . . .
C1_8 C 0.6364(5) 0.1306(2) 0.4672(3) 0.0215(14) Uani 1 1 d . . . . .
C2_8 C 0.7247(5) 0.1175(2) 0.5190(4) 0.0355(17) Uani 1 1 d . . . . .
H2_8 H 0.776264 0.138317 0.538469 0.043 Uiso 1 1 calc R U . . .
C3_8 C 0.7374(7) 0.0738(3) 0.5425(5) 0.053(2) Uani 1 1 d . . . . .
H3_8 H 0.798780 0.064670 0.576563 0.063 Uiso 1 1 calc R U . . .
C4_8 C 0.6617(7) 0.0436(3) 0.5169(5) 0.051(2) Uani 1 1 d . . . . .
H4_8 H 0.670227 0.014003 0.533941 0.061 Uiso 1 1 calc R U . . .
C5_8 C 0.5746(6) 0.0566(2) 0.4668(4) 0.0354(17) Uani 1 1 d . . . . .
H5_8 H 0.522113 0.035922 0.449250 0.042 Uiso 1 1 calc R U . . .
C6_8 C 0.5621(5) 0.0993(2) 0.4414(4) 0.0268(15) Uani 1 1 d . . . . .
H6_8 H 0.501416 0.107528 0.405593 0.032 Uiso 1 1 calc R U . . .
C1_9 C 0.8172(4) 0.2667(2) 0.3097(4) 0.0230(14) Uani 1 1 d . . . . .
C2_9 C 0.7646(5) 0.2898(2) 0.2453(4) 0.0227(14) Uani 1 1 d . . . . .
H2_9 H 0.703789 0.277923 0.214486 0.027 Uiso 1 1 calc R U . . .
C3_9 C 0.7986(5) 0.3300(2) 0.2247(4) 0.0285(15) Uani 1 1 d . . . . .
H3_9 H 0.760541 0.345221 0.180480 0.034 Uiso 1 1 calc R U . . .
C4_9 C 0.8872(5) 0.3481(2) 0.2678(4) 0.0312(16) Uani 1 1 d . . . . .
H4_9 H 0.910097 0.375692 0.253837 0.037 Uiso 1 1 calc R U . . .
C5_9 C 0.9415(5) 0.3252(2) 0.3314(4) 0.0362(18) Uani 1 1 d . . . . .
H5_9 H 1.002725 0.337243 0.361304 0.043 Uiso 1 1 calc R U . . .
C6_9 C 0.9088(5) 0.2854(2) 0.3525(4) 0.0323(17) Uani 1 1 d . . . . .
H6_9 H 0.947999 0.270152 0.396290 0.039 Uiso 1 1 calc R U . . .
C1_10 C 0.8714(4) 0.1774(2) 0.3113(4) 0.0230(14) Uani 1 1 d . . . . .
C2_10 C 0.9420(5) 0.1919(2) 0.2729(4) 0.0311(16) Uani 1 1 d . . . . .
H2_10 H 0.936589 0.220719 0.251551 0.037 Uiso 1 1 calc R U . . .
C3_10 C 1.0208(5) 0.1650(3) 0.2650(4) 0.0407(19) Uani 1 1 d . . . . .
H3_10 H 1.068881 0.175327 0.238193 0.049 Uiso 1 1 calc R U . . .
C4_10 C 1.0290(6) 0.1237(3) 0.2959(5) 0.048(2) Uani 1 1 d . . . . .
H4_10 H 1.084367 0.105699 0.292344 0.057 Uiso 1 1 calc R U . . .
C5_10 C 0.9590(6) 0.1083(3) 0.3314(5) 0.045(2) Uani 1 1 d . . . . .
H5_10 H 0.964650 0.079308 0.351621 0.054 Uiso 1 1 calc R U . . .
C6_10 C 0.8788(5) 0.1345(2) 0.3385(4) 0.0334(17) Uani 1 1 d . . . . .
H6_10 H 0.828756 0.123033 0.362158 0.040 Uiso 1 1 calc R U . . .
C1_11 C 0.3126(5) 0.2229(2) 0.2368(4) 0.0230(14) Uani 1 1 d . . . . .
C2_11 C 0.2226(5) 0.2221(2) 0.1810(4) 0.0283(15) Uani 1 1 d . . . . .
H2_11 H 0.209043 0.198914 0.143936 0.034 Uiso 1 1 calc R U . . .
C3_11 C 0.1519(5) 0.2551(3) 0.1793(4) 0.0356(18) Uani 1 1 d . . . . .
H3_11 H 0.090531 0.254372 0.140371 0.043 Uiso 1 1 calc R U . . .
C4_11 C 0.1687(5) 0.2883(3) 0.2316(5) 0.0379(18) Uani 1 1 d . . . . .
H4_11 H 0.119080 0.310281 0.230110 0.046 Uiso 1 1 calc R U . . .
C5_11 C 0.2582(6) 0.2899(3) 0.2871(5) 0.042(2) Uani 1 1 d . . . . .
H5_11 H 0.270582 0.313041 0.324150 0.051 Uiso 1 1 calc R U . . .
C6_11 C 0.3304(5) 0.2576(2) 0.2891(4) 0.0357(18) Uani 1 1 d . . . . .
H6_11 H 0.392808 0.259373 0.326694 0.043 Uiso 1 1 calc R U . . .
C1_12 C 0.3502(5) 0.1378(2) 0.3010(4) 0.0247(15) Uani 1 1 d . . . . .
C2_12 C 0.3130(5) 0.1509(2) 0.3640(4) 0.0264(15) Uani 1 1 d . . . . .
H2_12 H 0.310371 0.181287 0.375712 0.032 Uiso 1 1 calc R U . . .
C3_12 C 0.2804(5) 0.1207(2) 0.4089(4) 0.0343(17) Uani 1 1 d . . . . .
H3_12 H 0.256665 0.130304 0.452536 0.041 Uiso 1 1 calc R U . . .
C4_12 C 0.2811(5) 0.0767(3) 0.3926(4) 0.0370(18) Uani 1 1 d . . . . .
H4_12 H 0.256974 0.056030 0.424129 0.044 Uiso 1 1 calc R U . . .
C5_12 C 0.3172(5) 0.0626(3) 0.3300(4) 0.0372(18) Uani 1 1 d . . . . .
H5_12 H 0.317617 0.032129 0.318491 0.045 Uiso 1 1 calc R U . . .
C6_12 C 0.3527(5) 0.0925(2) 0.2841(4) 0.0289(16) Uani 1 1 d . . . . .
H6_12 H 0.378511 0.082773 0.241597 0.035 Uiso 1 1 calc R U . . .
C1_13 C 0.5682(5) 0.2518(2) 0.0872(3) 0.0239(14) Uani 1 1 d . . . . .
C2_13 C 0.5251(5) 0.2902(2) 0.1067(4) 0.0246(15) Uani 1 1 d . . . . .
H2_13 H 0.493220 0.290202 0.148939 0.029 Uiso 1 1 calc R U . . .
C3_13 C 0.5284(5) 0.3285(2) 0.0652(4) 0.0288(16) Uani 1 1 d . . . . .
H3_13 H 0.498755 0.354627 0.078631 0.035 Uiso 1 1 calc R U . . .
C4_13 C 0.5755(5) 0.3283(2) 0.0034(4) 0.0330(17) Uani 1 1 d . . . . .
H4_13 H 0.578224 0.354681 -0.024840 0.040 Uiso 1 1 calc R U . . .
C5_13 C 0.6181(5) 0.2907(2) -0.0172(4) 0.0307(17) Uani 1 1 d . . . . .
H5_13 H 0.649427 0.290771 -0.059775 0.037 Uiso 1 1 calc R U . . .
C6_13 C 0.6147(5) 0.2527(2) 0.0250(4) 0.0262(15) Uani 1 1 d . . . . .
H6_13 H 0.644648 0.226636 0.011317 0.031 Uiso 1 1 calc R U . . .
C1_14 C 0.6243(5) 0.1618(2) 0.0948(4) 0.0244(14) Uani 1 1 d . . . . .
C2_14 C 0.5793(5) 0.1344(3) 0.0343(4) 0.042(2) Uani 1 1 d . . . . .
H2_14 H 0.508195 0.134049 0.015940 0.050 Uiso 1 1 calc R U . . .
C3_14 C 0.6385(7) 0.1073(3) 0.0002(5) 0.055(3) Uani 1 1 d . . . . .
H3_14 H 0.607047 0.088028 -0.040742 0.066 Uiso 1 1 calc R U . . .
C4_14 C 0.7428(6) 0.1078(3) 0.0249(4) 0.0412(19) Uani 1 1 d . . . . .
H4_14 H 0.783184 0.089888 0.000627 0.049 Uiso 1 1 calc R U . . .
C5_14 C 0.7854(5) 0.1351(3) 0.0854(4) 0.0391(19) Uani 1 1 d . . . . .
H5_14 H 0.856554 0.135853 0.103435 0.047 Uiso 1 1 calc R U . . .
C6_14 C 0.7278(5) 0.1612(2) 0.1203(4) 0.0322(16) Uani 1 1 d . . . . .
H6_14 H 0.759517 0.179286 0.162904 0.039 Uiso 1 1 calc R U . . .
C1_15 C 0.106(3) 0.4125(9) 0.208(3) 0.051(3) Uani 0.208(14) 1 d G U P B 1
H1_15 H 0.140820 0.387695 0.195314 0.061 Uiso 0.208(14) 1 calc R U P B 1
C2_15 C 0.139(2) 0.4328(15) 0.280(2) 0.049(3) Uani 0.208(14) 1 d G U P B 1
H2_15 H 0.195933 0.421843 0.316719 0.059 Uiso 0.208(14) 1 calc R U P B 1
C3_15 C 0.087(3) 0.4690(15) 0.2989(16) 0.048(3) Uani 0.208(14) 1 d G U P B 1
H3_15 H 0.109606 0.482905 0.348151 0.058 Uiso 0.208(14) 1 calc R U P B 1
C4_15 C 0.003(3) 0.4850(9) 0.245(3) 0.048(3) Uani 0.208(14) 1 d G U P B 1
H4_15 H -0.031835 0.509820 0.258178 0.057 Uiso 0.208(14) 1 calc R U P B 1
C5_15 C -0.0295(19) 0.4647(16) 0.173(2) 0.049(3) Uani 0.208(14) 1 d G U P B 1
H5_15 H -0.086949 0.475672 0.136774 0.059 Uiso 0.208(14) 1 calc R U P B 1
C6_15 C 0.022(4) 0.4285(16) 0.1546(15) 0.050(3) Uani 0.208(14) 1 d G U P B 1
H6_15 H -0.000623 0.414610 0.105340 0.060 Uiso 0.208(14) 1 calc R U P B 1
C1_115 C 0.0734(10) 0.4183(3) 0.1800(6) 0.051(2) Uani 0.792(14) 1 d G U P B 2
H1_115 H 0.084732 0.395693 0.146146 0.061 Uiso 0.792(14) 1 calc R U P B 2
C2_115 C -0.0036(7) 0.4485(4) 0.1544(3) 0.048(2) Uani 0.792(14) 1 d G U P B 2
H2_115 H -0.044785 0.446526 0.102921 0.058 Uiso 0.792(14) 1 calc R U P B 2
C3_115 C -0.0202(6) 0.4817(3) 0.2039(8) 0.047(2) Uani 0.792(14) 1 d G U P B 2
H3_115 H -0.072801 0.502300 0.186398 0.057 Uiso 0.792(14) 1 calc R U P B 2
C4_115 C 0.0401(10) 0.4846(2) 0.2792(7) 0.049(2) Uani 0.792(14) 1 d G U P B 2
H4_115 H 0.028700 0.507240 0.313100 0.058 Uiso 0.792(14) 1 calc R U P B 2
C5_115 C 0.1170(8) 0.4544(4) 0.3049(3) 0.051(2) Uani 0.792(14) 1 d G U P B 2
H5_115 H 0.158218 0.456407 0.356327 0.061 Uiso 0.792(14) 1 calc R U P B 2
C6_115 C 0.1337(6) 0.4213(3) 0.2553(8) 0.050(2) Uani 0.792(14) 1 d G U P B 2
H6_115 H 0.186236 0.400634 0.272851 0.060 Uiso 0.792(14) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1_1 W1_1 2.6390(14) . ?
W1_1 N1_1 1.779(6) . ?
W1_1 P1_5 2.4937(18) . ?
W1_1 P3_6 2.5029(17) . ?
W1_1 P2_5 2.5089(17) . ?
W1_1 P4_6 2.5210(18) . ?
N1_1 N2_1 1.255(7) . ?
N2_1 B1_1 1.363(10) . ?
B1_1 B2_1 1.702(11) . ?
B1_1 Br2_1 2.039(7) . ?
B2_1 O1_3 1.32(2) . ?
B2_1 P5_2 2.027(9) . ?
B2_1 Br3_1 2.046(7) . ?
B2_1 Br4_1 2.065(7) . ?
P5_2 C1_21 1.845(12) . ?
P5_2 C1_123 1.86(2) . ?
P5_2 C1_22 1.858(9) . ?
C1_21 C6_21 1.534(11) . ?
C1_21 C2_21 1.545(10) . ?
C1_21 H1_21 1.0000 . ?
C2_21 C3_21 1.524(11) . ?
C2_21 H2A_21 0.9900 . ?
C2_21 H2AB_21 0.9900 . ?
C3_21 C4_21 1.529(11) . ?
C3_21 H3A_21 0.9900 . ?
C3_21 H3AB_21 0.9900 . ?
C4_21 C5_21 1.511(11) . ?
C4_21 H4A_21 0.9900 . ?
C4_21 H4AB_21 0.9900 . ?
C5_21 C6_21 1.533(11) . ?
C5_21 H5A_21 0.9900 . ?
C5_21 H5AB_21 0.9900 . ?
C6_21 H6A_21 0.9900 . ?
C6_21 H6AB_21 0.9900 . ?
C1_22 C6_22 1.536(11) . ?
C1_22 C2_22 1.562(11) . ?
C1_22 H1_22 1.0000 . ?
C2_22 C3_22 1.534(11) . ?
C2_22 H2A_22 0.9900 . ?
C2_22 H2AB_22 0.9900 . ?
C3_22 C4_22 1.522(11) . ?
C3_22 H3A_22 0.9900 . ?
C3_22 H3AB_22 0.9900 . ?
C4_22 C5_22 1.501(11) . ?
C4_22 H4A_22 0.9900 . ?
C4_22 H4AB_22 0.9900 . ?
C5_22 C6_22 1.536(11) . ?
C5_22 H5A_22 0.9900 . ?
C5_22 H5AB_22 0.9900 . ?
C6_22 H6A_22 0.9900 . ?
C6_22 H6AB_22 0.9900 . ?
C1_123 C6_123 1.529(14) . ?
C1_123 C2_123 1.555(17) . ?
C1_123 H1_123 1.0000 . ?
C2_123 C3_123 1.530(14) . ?
C2_123 H2A_123 0.9900 . ?
C2_123 H2AB_123 0.9900 . ?
C3_123 C4_123 1.583(15) . ?
C3_123 H3A_123 0.9900 . ?
C3_123 H3AB_123 0.9900 . ?
C4_123 C5_123 1.531(15) . ?
C4_123 H4A_123 0.9900 . ?
C4_123 H4AB_123 0.9900 . ?
C5_123 C6_123 1.540(15) . ?
C5_123 H5A_123 0.9900 . ?
C5_123 H5AB_123 0.9900 . ?
C6_123 H6A_123 0.9900 . ?
C6_123 H6AB_123 0.9900 . ?
C1_223 C6_223 1.522(14) . ?
C1_223 C2_223 1.543(16) . ?
C1_223 H1_223 1.01(2) . ?
C2_223 C3_223 1.530(15) . ?
C2_223 H2A_223 0.9900 . ?
C2_223 H2AB_223 0.9900 . ?
C3_223 C4_223 1.536(15) . ?
C3_223 H3A_223 0.9900 . ?
C3_223 H3AB_223 0.9900 . ?
C4_223 C5_223 1.477(15) . ?
C4_223 H4A_223 0.9900 . ?
C4_223 H4AB_223 0.9900 . ?
C5_223 C6_223 1.527(14) . ?
C5_223 H5A_223 0.9900 . ?
C5_223 H5AB_223 0.9900 . ?
C6_223 H6A_223 0.9900 . ?
C6_223 H6AB_223 0.9900 . ?
O1_3 P5_3 1.50(2) . ?
P5_3 C1_33 1.76(2) . ?
P5_3 C1_31 1.79(3) . ?
P5_3 C1_32 1.82(2) . ?
C1_31 C6_31 1.534(15) . ?
C1_31 C2_31 1.554(16) . ?
C1_31 H1_31 1.0000 . ?
C2_31 C3_31 1.521(16) . ?
C2_31 H2A_31 0.9900 . ?
C2_31 H2AB_31 0.9900 . ?
C3_31 C4_31 1.535(16) . ?
C3_31 H3A_31 0.9900 . ?
C3_31 H3AB_31 0.9900 . ?
C4_31 C5_31 1.505(16) . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4AB_31 0.9900 . ?
C5_31 C6_31 1.537(16) . ?
C5_31 H5A_31 0.9900 . ?
C5_31 H5AB_31 0.9900 . ?
C6_31 H6A_31 0.9900 . ?
C6_31 H6AB_31 0.9900 . ?
C1_32 C6_32 1.529(16) . ?
C1_32 C2_32 1.559(16) . ?
C1_32 H1_32 1.0000 . ?
C2_32 C3_32 1.525(15) . ?
C2_32 H2A_32 0.9900 . ?
C2_32 H2AB_32 0.9900 . ?
C3_32 C4_32 1.534(16) . ?
C3_32 H3A_32 0.9900 . ?
C3_32 H3AB_32 0.9900 . ?
C4_32 C5_32 1.503(16) . ?
C4_32 H4A_32 0.9900 . ?
C4_32 H4AB_32 0.9900 . ?
C5_32 C6_32 1.539(15) . ?
C5_32 H5A_32 0.9900 . ?
C5_32 H5AB_32 0.9900 . ?
C6_32 H6A_32 0.9900 . ?
C6_32 H6AB_32 0.9900 . ?
C1_33 C6_33 1.535(15) . ?
C1_33 C2_33 1.575(17) . ?
C1_33 H1_33 1.0000 . ?
C2_33 C3_33 1.530(15) . ?
C2_33 H2A_33 0.9900 . ?
C2_33 H2AB_33 0.9900 . ?
C3_33 C4_33 1.544(15) . ?
C3_33 H3A_33 0.9900 . ?
C3_33 H3AB_33 0.9900 . ?
C4_33 C5_33 1.489(15) . ?
C4_33 H4A_33 0.9900 . ?
C4_33 H4AB_33 0.9900 . ?
C5_33 C6_33 1.532(15) . ?
C5_33 H5A_33 0.9900 . ?
C5_33 H5AB_33 0.9900 . ?
C6_33 H6A_33 0.9900 . ?
C6_33 H6AB_33 0.9900 . ?
P1_5 C2_5 1.830(6) . ?
P1_5 C1_7 1.831(7) . ?
P1_5 C1_8 1.835(6) . ?
C2_5 C3_5 1.529(9) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2AB_5 0.9900 . ?
C3_5 P2_5 1.858(6) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3AB_5 0.9900 . ?
P2_5 C1_9 1.815(7) . ?
P2_5 C1_10 1.835(7) . ?
P3_6 C1_11 1.838(7) . ?
P3_6 C2_6 1.838(6) . ?
P3_6 C1_12 1.839(7) . ?
C2_6 C3_6 1.523(9) . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2AB_6 0.9900 . ?
C3_6 P4_6 1.855(6) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3AB_6 0.9900 . ?
P4_6 C1_14 1.831(7) . ?
P4_6 C1_13 1.839(7) . ?
C1_7 C2_7 1.386(9) . ?
C1_7 C6_7 1.404(9) . ?
C2_7 C3_7 1.386(10) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.361(11) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.389(10) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.367(9) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.390(9) . ?
C1_8 C6_8 1.390(9) . ?
C2_8 C3_8 1.394(10) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.377(12) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.363(10) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.371(9) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.384(9) . ?
C1_9 C6_9 1.420(9) . ?
C2_9 C3_9 1.388(9) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.383(10) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.379(10) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.376(10) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.380(9) . ?
C1_10 C6_10 1.386(10) . ?
C2_10 C3_10 1.388(10) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.366(12) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.348(12) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.387(10) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.381(8) . ?
C1_11 C6_11 1.386(9) . ?
C2_11 C3_11 1.392(9) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.351(10) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.375(10) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.387(10) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.388(9) . ?
C1_12 C6_12 1.412(9) . ?
C2_12 C3_12 1.358(9) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.373(11) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.382(11) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.384(10) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C2_13 1.391(9) . ?
C1_13 C6_13 1.395(9) . ?
C2_13 C3_13 1.383(9) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.393(10) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.374(10) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.384(9) . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_14 C6_14 1.379(9) . ?
C1_14 C2_14 1.380(10) . ?
C2_14 C3_14 1.390(11) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.390(11) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.367(11) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.367(10) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_15 C2_15 1.3900 . ?
C1_15 C6_15 1.3900 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3900 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.3900 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.3900 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.3900 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_115 C2_115 1.3900 . ?
C1_115 C6_115 1.3900 . ?
C1_115 H1_115 0.9500 . ?
C2_115 C3_115 1.3900 . ?
C2_115 H2_115 0.9500 . ?
C3_115 C4_115 1.3900 . ?
C3_115 H3_115 0.9500 . ?
C4_115 C5_115 1.3900 . ?
C4_115 H4_115 0.9500 . ?
C5_115 C6_115 1.3900 . ?
C5_115 H5_115 0.9500 . ?
C6_115 H6_115 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 W1_1 P1_5 93.28(16) . . ?
N1_1 W1_1 P3_6 96.64(15) . . ?
P1_5 W1_1 P3_6 98.29(6) . . ?
N1_1 W1_1 P2_5 88.62(15) . . ?
P1_5 W1_1 P2_5 79.42(5) . . ?
P3_6 W1_1 P2_5 174.40(6) . . ?
N1_1 W1_1 P4_6 94.20(16) . . ?
P1_5 W1_1 P4_6 172.03(6) . . ?
P3_6 W1_1 P4_6 78.13(5) . . ?
P2_5 W1_1 P4_6 103.48(5) . . ?
N1_1 W1_1 Br1_1 176.91(15) . . ?
P1_5 W1_1 Br1_1 89.81(4) . . ?
P3_6 W1_1 Br1_1 82.77(4) . . ?
P2_5 W1_1 Br1_1 92.08(4) . . ?
P4_6 W1_1 Br1_1 82.71(4) . . ?
N2_1 N1_1 W1_1 173.4(4) . . ?
N1_1 N2_1 B1_1 141.1(6) . . ?
N2_1 B1_1 B2_1 124.6(6) . . ?
N2_1 B1_1 Br2_1 118.0(5) . . ?
B2_1 B1_1 Br2_1 116.9(5) . . ?
O1_3 B2_1 B1_1 109.0(10) . . ?
B1_1 B2_1 P5_2 124.8(5) . . ?
O1_3 B2_1 Br3_1 116.0(9) . . ?
B1_1 B2_1 Br3_1 110.2(5) . . ?
P5_2 B2_1 Br3_1 105.0(3) . . ?
O1_3 B2_1 Br4_1 110.6(9) . . ?
B1_1 B2_1 Br4_1 103.0(5) . . ?
P5_2 B2_1 Br4_1 105.4(3) . . ?
Br3_1 B2_1 Br4_1 107.1(3) . . ?
C1_21 P5_2 C1_123 109.5(8) . . ?
C1_21 P5_2 C1_22 108.4(5) . . ?
C1_123 P5_2 C1_22 103.2(9) . . ?
C1_21 P5_2 B2_1 109.6(4) . . ?
C1_123 P5_2 B2_1 116.4(9) . . ?
C1_22 P5_2 B2_1 109.3(4) . . ?
C6_21 C1_21 C2_21 110.5(8) . . ?
C6_21 C1_21 P5_2 114.9(8) . . ?
C2_21 C1_21 P5_2 114.5(8) . . ?
C6_21 C1_21 H1_21 105.3 . . ?
C2_21 C1_21 H1_21 105.3 . . ?
P5_2 C1_21 H1_21 105.3 . . ?
C3_21 C2_21 C1_21 107.8(8) . . ?
C3_21 C2_21 H2A_21 110.1 . . ?
C1_21 C2_21 H2A_21 110.1 . . ?
C3_21 C2_21 H2AB_21 110.1 . . ?
C1_21 C2_21 H2AB_21 110.1 . . ?
H2A_21 C2_21 H2AB_21 108.5 . . ?
C2_21 C3_21 C4_21 113.0(10) . . ?
C2_21 C3_21 H3A_21 109.0 . . ?
C4_21 C3_21 H3A_21 109.0 . . ?
C2_21 C3_21 H3AB_21 109.0 . . ?
C4_21 C3_21 H3AB_21 109.0 . . ?
H3A_21 C3_21 H3AB_21 107.8 . . ?
C5_21 C4_21 C3_21 111.0(9) . . ?
C5_21 C4_21 H4A_21 109.4 . . ?
C3_21 C4_21 H4A_21 109.4 . . ?
C5_21 C4_21 H4AB_21 109.4 . . ?
C3_21 C4_21 H4AB_21 109.4 . . ?
H4A_21 C4_21 H4AB_21 108.0 . . ?
C4_21 C5_21 C6_21 111.7(9) . . ?
C4_21 C5_21 H5A_21 109.3 . . ?
C6_21 C5_21 H5A_21 109.3 . . ?
C4_21 C5_21 H5AB_21 109.3 . . ?
C6_21 C5_21 H5AB_21 109.3 . . ?
H5A_21 C5_21 H5AB_21 108.0 . . ?
C5_21 C6_21 C1_21 108.9(9) . . ?
C5_21 C6_21 H6A_21 109.9 . . ?
C1_21 C6_21 H6A_21 109.9 . . ?
C5_21 C6_21 H6AB_21 109.9 . . ?
C1_21 C6_21 H6AB_21 109.9 . . ?
H6A_21 C6_21 H6AB_21 108.3 . . ?
C6_22 C1_22 C2_22 110.9(8) . . ?
C6_22 C1_22 P5_2 118.4(6) . . ?
C2_22 C1_22 P5_2 110.0(6) . . ?
C6_22 C1_22 H1_22 105.5 . . ?
C2_22 C1_22 H1_22 105.5 . . ?
P5_2 C1_22 H1_22 105.5 . . ?
C3_22 C2_22 C1_22 109.1(8) . . ?
C3_22 C2_22 H2A_22 109.9 . . ?
C1_22 C2_22 H2A_22 109.9 . . ?
C3_22 C2_22 H2AB_22 109.9 . . ?
C1_22 C2_22 H2AB_22 109.9 . . ?
H2A_22 C2_22 H2AB_22 108.3 . . ?
C4_22 C3_22 C2_22 111.9(8) . . ?
C4_22 C3_22 H3A_22 109.2 . . ?
C2_22 C3_22 H3A_22 109.2 . . ?
C4_22 C3_22 H3AB_22 109.2 . . ?
C2_22 C3_22 H3AB_22 109.2 . . ?
H3A_22 C3_22 H3AB_22 107.9 . . ?
C5_22 C4_22 C3_22 111.2(8) . . ?
C5_22 C4_22 H4A_22 109.4 . . ?
C3_22 C4_22 H4A_22 109.4 . . ?
C5_22 C4_22 H4AB_22 109.4 . . ?
C3_22 C4_22 H4AB_22 109.4 . . ?
H4A_22 C4_22 H4AB_22 108.0 . . ?
C4_22 C5_22 C6_22 111.8(8) . . ?
C4_22 C5_22 H5A_22 109.3 . . ?
C6_22 C5_22 H5A_22 109.3 . . ?
C4_22 C5_22 H5AB_22 109.3 . . ?
C6_22 C5_22 H5AB_22 109.3 . . ?
H5A_22 C5_22 H5AB_22 107.9 . . ?
C5_22 C6_22 C1_22 109.3(8) . . ?
C5_22 C6_22 H6A_22 109.8 . . ?
C1_22 C6_22 H6A_22 109.8 . . ?
C5_22 C6_22 H6AB_22 109.8 . . ?
C1_22 C6_22 H6AB_22 109.8 . . ?
H6A_22 C6_22 H6AB_22 108.3 . . ?
C6_123 C1_123 C2_123 111.2(16) . . ?
C6_123 C1_123 P5_2 110.6(14) . . ?
C2_123 C1_123 P5_2 117.9(15) . . ?
C6_123 C1_123 H1_123 105.3 . . ?
C2_123 C1_123 H1_123 105.3 . . ?
P5_2 C1_123 H1_123 105.3 . . ?
C3_123 C2_123 C1_123 110.1(13) . . ?
C3_123 C2_123 H2A_123 109.6 . . ?
C1_123 C2_123 H2A_123 109.6 . . ?
C3_123 C2_123 H2AB_123 109.6 . . ?
C1_123 C2_123 H2AB_123 109.6 . . ?
H2A_123 C2_123 H2AB_123 108.2 . . ?
C2_123 C3_123 C4_123 108.9(12) . . ?
C2_123 C3_123 H3A_123 109.9 . . ?
C4_123 C3_123 H3A_123 109.9 . . ?
C2_123 C3_123 H3AB_123 109.9 . . ?
C4_123 C3_123 H3AB_123 109.9 . . ?
H3A_123 C3_123 H3AB_123 108.3 . . ?
C5_123 C4_123 C3_123 103.1(13) . . ?
C5_123 C4_123 H4A_123 111.1 . . ?
C3_123 C4_123 H4A_123 111.1 . . ?
C5_123 C4_123 H4AB_123 111.1 . . ?
C3_123 C4_123 H4AB_123 111.1 . . ?
H4A_123 C4_123 H4AB_123 109.1 . . ?
C4_123 C5_123 C6_123 106.8(15) . . ?
C4_123 C5_123 H5A_123 110.4 . . ?
C6_123 C5_123 H5A_123 110.4 . . ?
C4_123 C5_123 H5AB_123 110.4 . . ?
C6_123 C5_123 H5AB_123 110.4 . . ?
H5A_123 C5_123 H5AB_123 108.6 . . ?
C1_123 C6_123 C5_123 110.8(14) . . ?
C1_123 C6_123 H6A_123 109.5 . . ?
C5_123 C6_123 H6A_123 109.5 . . ?
C1_123 C6_123 H6AB_123 109.5 . . ?
C5_123 C6_123 H6AB_123 109.5 . . ?
H6A_123 C6_123 H6AB_123 108.1 . . ?
C6_223 C1_223 C2_223 112.1(15) . . ?
C6_223 C1_223 H1_223 107(2) . . ?
C2_223 C1_223 H1_223 105(2) . . ?
C3_223 C2_223 C1_223 110.5(13) . . ?
C3_223 C2_223 H2A_223 109.6 . . ?
C1_223 C2_223 H2A_223 109.6 . . ?
C3_223 C2_223 H2AB_223 109.6 . . ?
C1_223 C2_223 H2AB_223 109.6 . . ?
H2A_223 C2_223 H2AB_223 108.1 . . ?
C2_223 C3_223 C4_223 114.9(13) . . ?
C2_223 C3_223 H3A_223 108.5 . . ?
C4_223 C3_223 H3A_223 108.5 . . ?
C2_223 C3_223 H3AB_223 108.5 . . ?
C4_223 C3_223 H3AB_223 108.5 . . ?
H3A_223 C3_223 H3AB_223 107.5 . . ?
C5_223 C4_223 C3_223 114.6(14) . . ?
C5_223 C4_223 H4A_223 108.6 . . ?
C3_223 C4_223 H4A_223 108.6 . . ?
C5_223 C4_223 H4AB_223 108.6 . . ?
C3_223 C4_223 H4AB_223 108.6 . . ?
H4A_223 C4_223 H4AB_223 107.6 . . ?
C4_223 C5_223 C6_223 115.1(14) . . ?
C4_223 C5_223 H5A_223 108.5 . . ?
C6_223 C5_223 H5A_223 108.5 . . ?
C4_223 C5_223 H5AB_223 108.5 . . ?
C6_223 C5_223 H5AB_223 108.5 . . ?
H5A_223 C5_223 H5AB_223 107.5 . . ?
C1_223 C6_223 C5_223 113.0(13) . . ?
C1_223 C6_223 H6A_223 109.0 . . ?
C5_223 C6_223 H6A_223 109.0 . . ?
C1_223 C6_223 H6AB_223 109.0 . . ?
C5_223 C6_223 H6AB_223 109.0 . . ?
H6A_223 C6_223 H6AB_223 107.8 . . ?
B2_1 O1_3 P5_3 151.8(15) . . ?
O1_3 P5_3 C1_33 108.3(11) . . ?
O1_3 P5_3 C1_31 108.7(12) . . ?
C1_33 P5_3 C1_31 114.7(14) . . ?
O1_3 P5_3 C1_32 104.3(11) . . ?
C1_33 P5_3 C1_32 112.7(12) . . ?
C1_31 P5_3 C1_32 107.5(12) . . ?
C6_31 C1_31 C2_31 108.5(16) . . ?
C6_31 C1_31 P5_3 117.7(18) . . ?
C2_31 C1_31 P5_3 112.7(18) . . ?
C6_31 C1_31 H1_31 105.7 . . ?
C2_31 C1_31 H1_31 105.7 . . ?
P5_3 C1_31 H1_31 105.7 . . ?
C3_31 C2_31 C1_31 108.0(16) . . ?
C3_31 C2_31 H2A_31 110.1 . . ?
C1_31 C2_31 H2A_31 110.1 . . ?
C3_31 C2_31 H2AB_31 110.1 . . ?
C1_31 C2_31 H2AB_31 110.1 . . ?
H2A_31 C2_31 H2AB_31 108.4 . . ?
C2_31 C3_31 C4_31 113.4(18) . . ?
C2_31 C3_31 H3A_31 108.9 . . ?
C4_31 C3_31 H3A_31 108.9 . . ?
C2_31 C3_31 H3AB_31 108.9 . . ?
C4_31 C3_31 H3AB_31 108.9 . . ?
H3A_31 C3_31 H3AB_31 107.7 . . ?
C5_31 C4_31 C3_31 110.6(17) . . ?
C5_31 C4_31 H4A_31 109.5 . . ?
C3_31 C4_31 H4A_31 109.5 . . ?
C5_31 C4_31 H4AB_31 109.5 . . ?
C3_31 C4_31 H4AB_31 109.5 . . ?
H4A_31 C4_31 H4AB_31 108.1 . . ?
C4_31 C5_31 C6_31 112.2(18) . . ?
C4_31 C5_31 H5A_31 109.2 . . ?
C6_31 C5_31 H5A_31 109.2 . . ?
C4_31 C5_31 H5AB_31 109.2 . . ?
C6_31 C5_31 H5AB_31 109.2 . . ?
H5A_31 C5_31 H5AB_31 107.9 . . ?
C1_31 C6_31 C5_31 109.5(17) . . ?
C1_31 C6_31 H6A_31 109.8 . . ?
C5_31 C6_31 H6A_31 109.8 . . ?
C1_31 C6_31 H6AB_31 109.8 . . ?
C5_31 C6_31 H6AB_31 109.8 . . ?
H6A_31 C6_31 H6AB_31 108.2 . . ?
C6_32 C1_32 C2_32 111.1(15) . . ?
C6_32 C1_32 P5_3 110.6(15) . . ?
C2_32 C1_32 P5_3 110.7(14) . . ?
C6_32 C1_32 H1_32 108.1 . . ?
C2_32 C1_32 H1_32 108.1 . . ?
P5_3 C1_32 H1_32 108.1 . . ?
C3_32 C2_32 C1_32 110.0(15) . . ?
C3_32 C2_32 H2A_32 109.7 . . ?
C1_32 C2_32 H2A_32 109.7 . . ?
C3_32 C2_32 H2AB_32 109.7 . . ?
C1_32 C2_32 H2AB_32 109.7 . . ?
H2A_32 C2_32 H2AB_32 108.2 . . ?
C2_32 C3_32 C4_32 110.9(15) . . ?
C2_32 C3_32 H3A_32 109.5 . . ?
C4_32 C3_32 H3A_32 109.5 . . ?
C2_32 C3_32 H3AB_32 109.5 . . ?
C4_32 C3_32 H3AB_32 109.5 . . ?
H3A_32 C3_32 H3AB_32 108.0 . . ?
C5_32 C4_32 C3_32 111.0(15) . . ?
C5_32 C4_32 H4A_32 109.4 . . ?
C3_32 C4_32 H4A_32 109.4 . . ?
C5_32 C4_32 H4AB_32 109.4 . . ?
C3_32 C4_32 H4AB_32 109.4 . . ?
H4A_32 C4_32 H4AB_32 108.0 . . ?
C4_32 C5_32 C6_32 110.6(15) . . ?
C4_32 C5_32 H5A_32 109.5 . . ?
C6_32 C5_32 H5A_32 109.5 . . ?
C4_32 C5_32 H5AB_32 109.5 . . ?
C6_32 C5_32 H5AB_32 109.5 . . ?
H5A_32 C5_32 H5AB_32 108.1 . . ?
C1_32 C6_32 C5_32 110.5(15) . . ?
C1_32 C6_32 H6A_32 109.5 . . ?
C5_32 C6_32 H6A_32 109.5 . . ?
C1_32 C6_32 H6AB_32 109.5 . . ?
C5_32 C6_32 H6AB_32 109.5 . . ?
H6A_32 C6_32 H6AB_32 108.1 . . ?
C6_33 C1_33 C2_33 109.2(16) . . ?
C6_33 C1_33 P5_3 112.6(16) . . ?
C2_33 C1_33 P5_3 110.5(15) . . ?
C6_33 C1_33 H1_33 108.1 . . ?
C2_33 C1_33 H1_33 108.1 . . ?
P5_3 C1_33 H1_33 108.1 . . ?
C3_33 C2_33 C1_33 107.0(15) . . ?
C3_33 C2_33 H2A_33 110.3 . . ?
C1_33 C2_33 H2A_33 110.3 . . ?
C3_33 C2_33 H2AB_33 110.3 . . ?
C1_33 C2_33 H2AB_33 110.3 . . ?
H2A_33 C2_33 H2AB_33 108.6 . . ?
C2_33 C3_33 C4_33 111.1(14) . . ?
C2_33 C3_33 H3A_33 109.4 . . ?
C4_33 C3_33 H3A_33 109.4 . . ?
C2_33 C3_33 H3AB_33 109.4 . . ?
C4_33 C3_33 H3AB_33 109.4 . . ?
H3A_33 C3_33 H3AB_33 108.0 . . ?
C5_33 C4_33 C3_33 115.7(15) . . ?
C5_33 C4_33 H4A_33 108.3 . . ?
C3_33 C4_33 H4A_33 108.3 . . ?
C5_33 C4_33 H4AB_33 108.3 . . ?
C3_33 C4_33 H4AB_33 108.3 . . ?
H4A_33 C4_33 H4AB_33 107.4 . . ?
C4_33 C5_33 C6_33 110.5(16) . . ?
C4_33 C5_33 H5A_33 109.5 . . ?
C6_33 C5_33 H5A_33 109.5 . . ?
C4_33 C5_33 H5AB_33 109.5 . . ?
C6_33 C5_33 H5AB_33 109.5 . . ?
H5A_33 C5_33 H5AB_33 108.1 . . ?
C5_33 C6_33 C1_33 111.8(15) . . ?
C5_33 C6_33 H6A_33 109.3 . . ?
C1_33 C6_33 H6A_33 109.3 . . ?
C5_33 C6_33 H6AB_33 109.3 . . ?
C1_33 C6_33 H6AB_33 109.3 . . ?
H6A_33 C6_33 H6AB_33 107.9 . . ?
C2_5 P1_5 C1_7 100.3(3) . . ?
C2_5 P1_5 C1_8 104.6(3) . . ?
C1_7 P1_5 C1_8 103.7(3) . . ?
C2_5 P1_5 W1_1 108.1(2) . . ?
C1_7 P1_5 W1_1 119.6(2) . . ?
C1_8 P1_5 W1_1 118.2(2) . . ?
C3_5 C2_5 P1_5 110.8(4) . . ?
C3_5 C2_5 H2A_5 109.5 . . ?
P1_5 C2_5 H2A_5 109.5 . . ?
C3_5 C2_5 H2AB_5 109.5 . . ?
P1_5 C2_5 H2AB_5 109.5 . . ?
H2A_5 C2_5 H2AB_5 108.1 . . ?
C2_5 C3_5 P2_5 113.7(4) . . ?
C2_5 C3_5 H3A_5 108.8 . . ?
P2_5 C3_5 H3A_5 108.8 . . ?
C2_5 C3_5 H3AB_5 108.8 . . ?
P2_5 C3_5 H3AB_5 108.8 . . ?
H3A_5 C3_5 H3AB_5 107.7 . . ?
C1_9 P2_5 C1_10 101.0(3) . . ?
C1_9 P2_5 C3_5 104.2(3) . . ?
C1_10 P2_5 C3_5 97.6(3) . . ?
C1_9 P2_5 W1_1 116.2(2) . . ?
C1_10 P2_5 W1_1 125.0(2) . . ?
C3_5 P2_5 W1_1 109.7(2) . . ?
C1_11 P3_6 C2_6 102.8(3) . . ?
C1_11 P3_6 C1_12 100.5(3) . . ?
C2_6 P3_6 C1_12 103.8(3) . . ?
C1_11 P3_6 W1_1 117.3(2) . . ?
C2_6 P3_6 W1_1 108.0(2) . . ?
C1_12 P3_6 W1_1 122.0(2) . . ?
C3_6 C2_6 P3_6 106.9(4) . . ?
C3_6 C2_6 H2A_6 110.3 . . ?
P3_6 C2_6 H2A_6 110.3 . . ?
C3_6 C2_6 H2AB_6 110.3 . . ?
P3_6 C2_6 H2AB_6 110.3 . . ?
H2A_6 C2_6 H2AB_6 108.6 . . ?
C2_6 C3_6 P4_6 110.3(4) . . ?
C2_6 C3_6 H3A_6 109.6 . . ?
P4_6 C3_6 H3A_6 109.6 . . ?
C2_6 C3_6 H3AB_6 109.6 . . ?
P4_6 C3_6 H3AB_6 109.6 . . ?
H3A_6 C3_6 H3AB_6 108.1 . . ?
C1_14 P4_6 C1_13 101.5(3) . . ?
C1_14 P4_6 C3_6 104.7(3) . . ?
C1_13 P4_6 C3_6 99.0(3) . . ?
C1_14 P4_6 W1_1 117.7(2) . . ?
C1_13 P4_6 W1_1 122.2(2) . . ?
C3_6 P4_6 W1_1 109.1(2) . . ?
C2_7 C1_7 C6_7 118.1(6) . . ?
C2_7 C1_7 P1_5 123.9(5) . . ?
C6_7 C1_7 P1_5 118.0(5) . . ?
C3_7 C2_7 C1_7 120.9(7) . . ?
C3_7 C2_7 H2_7 119.6 . . ?
C1_7 C2_7 H2_7 119.6 . . ?
C4_7 C3_7 C2_7 120.3(7) . . ?
C4_7 C3_7 H3_7 119.9 . . ?
C2_7 C3_7 H3_7 119.9 . . ?
C3_7 C4_7 C5_7 119.9(7) . . ?
C3_7 C4_7 H4_7 120.1 . . ?
C5_7 C4_7 H4_7 120.1 . . ?
C6_7 C5_7 C4_7 120.4(7) . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C5_7 C6_7 C1_7 120.6(6) . . ?
C5_7 C6_7 H6_7 119.7 . . ?
C1_7 C6_7 H6_7 119.7 . . ?
C2_8 C1_8 C6_8 118.1(6) . . ?
C2_8 C1_8 P1_5 123.3(5) . . ?
C6_8 C1_8 P1_5 118.7(5) . . ?
C1_8 C2_8 C3_8 119.9(7) . . ?
C1_8 C2_8 H2_8 120.0 . . ?
C3_8 C2_8 H2_8 120.0 . . ?
C4_8 C3_8 C2_8 120.5(7) . . ?
C4_8 C3_8 H3_8 119.7 . . ?
C2_8 C3_8 H3_8 119.7 . . ?
C5_8 C4_8 C3_8 119.6(7) . . ?
C5_8 C4_8 H4_8 120.2 . . ?
C3_8 C4_8 H4_8 120.2 . . ?
C4_8 C5_8 C6_8 120.5(7) . . ?
C4_8 C5_8 H5_8 119.7 . . ?
C6_8 C5_8 H5_8 119.7 . . ?
C5_8 C6_8 C1_8 121.3(6) . . ?
C5_8 C6_8 H6_8 119.3 . . ?
C1_8 C6_8 H6_8 119.3 . . ?
C2_9 C1_9 C6_9 117.0(6) . . ?
C2_9 C1_9 P2_5 120.3(5) . . ?
C6_9 C1_9 P2_5 122.6(5) . . ?
C1_9 C2_9 C3_9 121.5(6) . . ?
C1_9 C2_9 H2_9 119.3 . . ?
C3_9 C2_9 H2_9 119.3 . . ?
C4_9 C3_9 C2_9 120.8(6) . . ?
C4_9 C3_9 H3_9 119.6 . . ?
C2_9 C3_9 H3_9 119.6 . . ?
C5_9 C4_9 C3_9 118.6(7) . . ?
C5_9 C4_9 H4_9 120.7 . . ?
C3_9 C4_9 H4_9 120.7 . . ?
C6_9 C5_9 C4_9 121.2(7) . . ?
C6_9 C5_9 H5_9 119.4 . . ?
C4_9 C5_9 H5_9 119.4 . . ?
C5_9 C6_9 C1_9 120.8(6) . . ?
C5_9 C6_9 H6_9 119.6 . . ?
C1_9 C6_9 H6_9 119.6 . . ?
C2_10 C1_10 C6_10 118.1(6) . . ?
C2_10 C1_10 P2_5 122.8(5) . . ?
C6_10 C1_10 P2_5 119.0(5) . . ?
C1_10 C2_10 C3_10 120.8(7) . . ?
C1_10 C2_10 H2_10 119.6 . . ?
C3_10 C2_10 H2_10 119.6 . . ?
C4_10 C3_10 C2_10 119.6(7) . . ?
C4_10 C3_10 H3_10 120.2 . . ?
C2_10 C3_10 H3_10 120.2 . . ?
C5_10 C4_10 C3_10 120.5(7) . . ?
C5_10 C4_10 H4_10 119.8 . . ?
C3_10 C4_10 H4_10 119.8 . . ?
C4_10 C5_10 C6_10 120.6(8) . . ?
C4_10 C5_10 H5_10 119.7 . . ?
C6_10 C5_10 H5_10 119.7 . . ?
C1_10 C6_10 C5_10 120.3(7) . . ?
C1_10 C6_10 H6_10 119.9 . . ?
C5_10 C6_10 H6_10 119.9 . . ?
C2_11 C1_11 C6_11 118.4(6) . . ?
C2_11 C1_11 P3_6 122.4(5) . . ?
C6_11 C1_11 P3_6 119.2(5) . . ?
C1_11 C2_11 C3_11 119.9(6) . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C4_11 C3_11 C2_11 121.4(6) . . ?
C4_11 C3_11 H3_11 119.3 . . ?
C2_11 C3_11 H3_11 119.3 . . ?
C3_11 C4_11 C5_11 119.4(7) . . ?
C3_11 C4_11 H4_11 120.3 . . ?
C5_11 C4_11 H4_11 120.3 . . ?
C4_11 C5_11 C6_11 120.1(7) . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 120.7(6) . . ?
C1_11 C6_11 H6_11 119.6 . . ?
C5_11 C6_11 H6_11 119.6 . . ?
C2_12 C1_12 C6_12 118.9(6) . . ?
C2_12 C1_12 P3_6 119.8(5) . . ?
C6_12 C1_12 P3_6 121.0(5) . . ?
C3_12 C2_12 C1_12 120.5(7) . . ?
C3_12 C2_12 H2_12 119.7 . . ?
C1_12 C2_12 H2_12 119.7 . . ?
C2_12 C3_12 C4_12 121.3(7) . . ?
C2_12 C3_12 H3_12 119.4 . . ?
C4_12 C3_12 H3_12 119.4 . . ?
C3_12 C4_12 C5_12 119.6(7) . . ?
C3_12 C4_12 H4_12 120.2 . . ?
C5_12 C4_12 H4_12 120.2 . . ?
C4_12 C5_12 C6_12 120.4(7) . . ?
C4_12 C5_12 H5_12 119.8 . . ?
C6_12 C5_12 H5_12 119.8 . . ?
C5_12 C6_12 C1_12 119.3(7) . . ?
C5_12 C6_12 H6_12 120.3 . . ?
C1_12 C6_12 H6_12 120.3 . . ?
C2_13 C1_13 C6_13 118.6(6) . . ?
C2_13 C1_13 P4_6 118.7(5) . . ?
C6_13 C1_13 P4_6 122.6(5) . . ?
C3_13 C2_13 C1_13 120.5(6) . . ?
C3_13 C2_13 H2_13 119.7 . . ?
C1_13 C2_13 H2_13 119.7 . . ?
C2_13 C3_13 C4_13 119.5(7) . . ?
C2_13 C3_13 H3_13 120.2 . . ?
C4_13 C3_13 H3_13 120.2 . . ?
C5_13 C4_13 C3_13 121.0(7) . . ?
C5_13 C4_13 H4_13 119.5 . . ?
C3_13 C4_13 H4_13 119.5 . . ?
C4_13 C5_13 C6_13 119.0(7) . . ?
C4_13 C5_13 H5_13 120.5 . . ?
C6_13 C5_13 H5_13 120.5 . . ?
C5_13 C6_13 C1_13 121.4(7) . . ?
C5_13 C6_13 H6_13 119.3 . . ?
C1_13 C6_13 H6_13 119.3 . . ?
C6_14 C1_14 C2_14 118.6(6) . . ?
C6_14 C1_14 P4_6 117.2(5) . . ?
C2_14 C1_14 P4_6 124.2(5) . . ?
C1_14 C2_14 C3_14 119.8(7) . . ?
C1_14 C2_14 H2_14 120.1 . . ?
C3_14 C2_14 H2_14 120.1 . . ?
C2_14 C3_14 C4_14 121.1(7) . . ?
C2_14 C3_14 H3_14 119.4 . . ?
C4_14 C3_14 H3_14 119.4 . . ?
C5_14 C4_14 C3_14 117.9(7) . . ?
C5_14 C4_14 H4_14 121.1 . . ?
C3_14 C4_14 H4_14 121.1 . . ?
C6_14 C5_14 C4_14 121.4(7) . . ?
C6_14 C5_14 H5_14 119.3 . . ?
C4_14 C5_14 H5_14 119.3 . . ?
C5_14 C6_14 C1_14 121.2(7) . . ?
C5_14 C6_14 H6_14 119.4 . . ?
C1_14 C6_14 H6_14 119.4 . . ?
C2_15 C1_15 C6_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C1_15 C2_15 C3_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C5_15 C4_15 C3_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C4_15 C5_15 C6_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
C2_115 C1_115 C6_115 120.0 . . ?
C2_115 C1_115 H1_115 120.0 . . ?
C6_115 C1_115 H1_115 120.0 . . ?
C3_115 C2_115 C1_115 120.0 . . ?
C3_115 C2_115 H2_115 120.0 . . ?
C1_115 C2_115 H2_115 120.0 . . ?
C2_115 C3_115 C4_115 120.0 . . ?
C2_115 C3_115 H3_115 120.0 . . ?
C4_115 C3_115 H3_115 120.0 . . ?
C5_115 C4_115 C3_115 120.0 . . ?
C5_115 C4_115 H4_115 120.0 . . ?
C3_115 C4_115 H4_115 120.0 . . ?
C4_115 C5_115 C6_115 120.0 . . ?
C4_115 C5_115 H5_115 120.0 . . ?
C6_115 C5_115 H5_115 120.0 . . ?
C5_115 C6_115 C1_115 120.0 . . ?
C5_115 C6_115 H6_115 120.0 . . ?
C1_115 C6_115 H6_115 120.0 . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.133



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

data_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2173523'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_test_a              
;
PROBLEM: Short Intra H...H Contact  H2A_3    ..H6_6     .       1.94 Ang.
RESPONSE: disorder in Cy groups
;
_vrf_PLAT411_test_a              
;
PROBLEM: Short Inter H...H Contact  H3A_3    ..H2_10    .       2.08 Ang.
RESPONSE: disorder in Cy groups
;


_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-SMe2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 B2 Br4 N2 P4 S W'
_chemical_formula_sum            'C60 H60 B2 Br4 N2 P4 S W'
_chemical_formula_weight         1490.15

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   10.399(5)
_cell_length_b                   16.792(7)
_cell_length_c                   17.471(8)
_cell_angle_alpha                90.149(13)
_cell_angle_beta                 104.315(12)
_cell_angle_gamma                90.505(17)
_cell_volume                     2956(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.74


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.842
_shelx_estimated_absorpt_T_min   0.265
_shelx_estimated_absorpt_T_max   0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2401
_exptl_absorpt_correction_T_max  0.3856
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0900
-1.00 0.00 0.00 0.0380
1.00 0.00 1.00 0.1020
0.00 -1.00 -1.00 0.1390
0.00 1.00 1.00 0.1820
1.00 -1.00 0.00 0.1010
-1.00 1.00 0.00 0.0850
1.00 1.00 0.00 0.1630
-1.00 -1.00 0.00 0.0680
1.00 -1.00 -1.00 0.1090
-1.00 1.00 1.00 0.1350
0.00 -1.00 1.00 0.0280
0.00 1.00 -1.00 0.1430
1.00 1.00 -1.00 0.1400
1.00 0.00 -1.00 0.1210
-1.00 0.00 1.00 0.0820

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            65688
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15915
_reflns_number_gt                12127
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The benzene molecule was modelled as twofold disordered in a 67:33 ratio. 
ADPs within the disorder were restrained with SIMU 0.01 and the hexagonal geometry with AFIX 6.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.0917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15915
_refine_ls_number_parameters     700
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.037
_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_1 W 0.44402(2) 0.30379(2) 0.29289(2) 0.01420(5) Uani 1 1 d . . . . .
Br2_1 Br 0.48612(4) 0.43932(2) 0.36962(3) 0.01892(9) Uani 1 1 d . . . . .
N1_2 N 0.4073(3) 0.2116(2) 0.2402(2) 0.0184(8) Uani 1 1 d . . . . .
N2_2 N 0.3654(4) 0.1466(2) 0.2047(2) 0.0205(8) Uani 1 1 d . . . . .
B1_2 B 0.4099(5) 0.0820(3) 0.1722(3) 0.0234(11) Uani 1 1 d . . . . .
Br1_2 Br 0.60313(5) 0.07741(3) 0.16837(3) 0.03385(13) Uani 1 1 d . . . . .
B2_2 B 0.3175(5) 0.0009(3) 0.1358(3) 0.0248(11) Uani 1 1 d . . . . .
Br2_2 Br 0.37184(5) -0.09920(3) 0.20165(3) 0.03465(12) Uani 1 1 d . . . . .
Br3_2 Br 0.11970(5) 0.01896(3) 0.12066(3) 0.02930(11) Uani 1 1 d . . . . .
S1_2 S 0.35059(12) -0.02844(7) 0.03467(7) 0.0242(2) Uani 1 1 d . . . . .
C9_2 C 0.3037(5) 0.0594(3) -0.0216(3) 0.0321(11) Uani 1 1 d . . . . .
H9A_2 H 0.306000 0.049624 -0.076569 0.048 Uiso 1 1 calc R U . . .
H9B_2 H 0.365547 0.102830 0.000374 0.048 Uiso 1 1 calc R U . . .
H9C_2 H 0.213600 0.074286 -0.019648 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.2188(5) -0.0957(3) -0.0103(3) 0.0335(12) Uani 1 1 d . . . . .
H10A_2 H 0.134543 -0.066984 -0.023340 0.050 Uiso 1 1 calc R U . . .
H10B_2 H 0.213715 -0.138914 0.026403 0.050 Uiso 1 1 calc R U . . .
H10C_2 H 0.235887 -0.117948 -0.058745 0.050 Uiso 1 1 calc R U . . .
P1_3 P 0.23259(11) 0.37191(7) 0.22203(7) 0.0196(2) Uani 1 1 d . . . . .
C2_3 C 0.1091(4) 0.3547(3) 0.2801(3) 0.0269(11) Uani 1 1 d . . . . .
H2A_3 H 0.038957 0.395440 0.266678 0.032 Uiso 1 1 calc R U . . .
H2B_3 H 0.066810 0.301693 0.266761 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.1749(4) 0.3587(3) 0.3679(3) 0.0232(10) Uani 1 1 d . . . . .
H3A_3 H 0.108593 0.349349 0.399007 0.028 Uiso 1 1 calc R U . . .
H3B_3 H 0.216405 0.411713 0.382126 0.028 Uiso 1 1 calc R U . . .
P2_3 P 0.30150(11) 0.28084(7) 0.38805(7) 0.0173(2) Uani 1 1 d . . . . .
P3_4 P 0.60405(11) 0.34093(7) 0.21218(7) 0.0181(2) Uani 1 1 d . . . . .
C2_4 C 0.7694(4) 0.2970(3) 0.2572(3) 0.0212(9) Uani 1 1 d . . . . .
H2A_4 H 0.807771 0.276521 0.214595 0.025 Uiso 1 1 calc R U . . .
H2B_4 H 0.829397 0.339328 0.285740 0.025 Uiso 1 1 calc R U . . .
C3_4 C 0.7626(4) 0.2296(3) 0.3143(2) 0.0174(9) Uani 1 1 d . . . . .
H3A_4 H 0.853130 0.218597 0.346624 0.021 Uiso 1 1 calc R U . . .
H3B_4 H 0.728638 0.180784 0.283795 0.021 Uiso 1 1 calc R U . . .
P4_4 P 0.65479(10) 0.25392(6) 0.37974(6) 0.0151(2) Uani 1 1 d . . . . .
C1_5 C 0.1439(4) 0.3379(3) 0.1234(3) 0.0256(10) Uani 1 1 d . . . . .
C2_5 C 0.1153(5) 0.2565(3) 0.1102(3) 0.0328(12) Uani 1 1 d . . . . .
H2_5 H 0.137295 0.220245 0.153026 0.039 Uiso 1 1 calc R U . . .
C3_5 C 0.0554(5) 0.2289(3) 0.0354(3) 0.0359(13) Uani 1 1 d . . . . .
H3_5 H 0.037539 0.173505 0.027031 0.043 Uiso 1 1 calc R U . . .
C4_5 C 0.0209(6) 0.2808(3) -0.0280(3) 0.0425(14) Uani 1 1 d . . . . .
H4_5 H -0.020859 0.261483 -0.079323 0.051 Uiso 1 1 calc R U . . .
C5_5 C 0.0482(6) 0.3605(3) -0.0151(3) 0.0476(16) Uani 1 1 d . . . . .
H5_5 H 0.024747 0.396310 -0.058185 0.057 Uiso 1 1 calc R U . . .
C6_5 C 0.1086(5) 0.3895(3) 0.0586(3) 0.0343(12) Uani 1 1 d . . . . .
H6_5 H 0.126766 0.444957 0.065795 0.041 Uiso 1 1 calc R U . . .
C1_6 C 0.2314(4) 0.4793(3) 0.2102(3) 0.0196(9) Uani 1 1 d . . . . .
C2_6 C 0.3357(5) 0.5156(3) 0.1855(3) 0.0320(12) Uani 1 1 d . . . . .
H2_6 H 0.405671 0.483647 0.176679 0.038 Uiso 1 1 calc R U . . .
C3_6 C 0.3393(5) 0.5968(3) 0.1737(3) 0.0349(13) Uani 1 1 d . . . . .
H3_6 H 0.410308 0.619814 0.155881 0.042 Uiso 1 1 calc R U . . .
C4_6 C 0.2406(5) 0.6445(3) 0.1877(3) 0.0304(11) Uani 1 1 d . . . . .
H4_6 H 0.244010 0.700392 0.180115 0.036 Uiso 1 1 calc R U . . .
C5_6 C 0.1375(5) 0.6110(3) 0.2125(3) 0.0296(11) Uani 1 1 d . . . . .
H5_6 H 0.069500 0.643993 0.222326 0.036 Uiso 1 1 calc R U . . .
C6_6 C 0.1312(5) 0.5289(3) 0.2235(3) 0.0231(10) Uani 1 1 d . . . . .
H6_6 H 0.058564 0.506493 0.240225 0.028 Uiso 1 1 calc R U . . .
C1_7 C 0.1921(4) 0.1933(3) 0.3844(3) 0.0180(9) Uani 1 1 d . . . . .
C2_7 C 0.1662(4) 0.1391(3) 0.3221(3) 0.0245(10) Uani 1 1 d . . . . .
H2_7 H 0.210634 0.144129 0.280902 0.029 Uiso 1 1 calc R U . . .
C3_7 C 0.0752(5) 0.0778(3) 0.3201(3) 0.0279(11) Uani 1 1 d . . . . .
H3_7 H 0.056097 0.041772 0.276598 0.034 Uiso 1 1 calc R U . . .
C4_7 C 0.0113(4) 0.0680(3) 0.3809(3) 0.0267(11) Uani 1 1 d . . . . .
H4_7 H -0.050289 0.025524 0.379073 0.032 Uiso 1 1 calc R U . . .
C5_7 C 0.0380(4) 0.1201(3) 0.4433(3) 0.0252(10) Uani 1 1 d . . . . .
H5_7 H -0.003849 0.113347 0.485402 0.030 Uiso 1 1 calc R U . . .
C6_7 C 0.1265(4) 0.1831(3) 0.4450(3) 0.0210(9) Uani 1 1 d . . . . .
H6_7 H 0.142784 0.219816 0.487814 0.025 Uiso 1 1 calc R U . . .
C1_8 C 0.3734(4) 0.2852(3) 0.4937(3) 0.0211(9) Uani 1 1 d . . . . .
C2_8 C 0.4360(4) 0.2166(3) 0.5298(3) 0.0224(9) Uani 1 1 d . . . . .
H2_8 H 0.437308 0.170277 0.498716 0.027 Uiso 1 1 calc R U . . .
C3_8 C 0.4960(5) 0.2151(3) 0.6101(3) 0.0275(10) Uani 1 1 d . . . . .
H3_8 H 0.538955 0.168220 0.633362 0.033 Uiso 1 1 calc R U . . .
C4_8 C 0.4933(5) 0.2820(3) 0.6562(3) 0.0313(11) Uani 1 1 d . . . . .
H4_8 H 0.532719 0.280701 0.711331 0.038 Uiso 1 1 calc R U . . .
C5_8 C 0.4327(5) 0.3511(3) 0.6214(3) 0.0311(12) Uani 1 1 d . . . . .
H5_8 H 0.431730 0.397183 0.652994 0.037 Uiso 1 1 calc R U . . .
C6_8 C 0.3735(5) 0.3532(3) 0.5408(3) 0.0259(10) Uani 1 1 d . . . . .
H6_8 H 0.333000 0.400755 0.517493 0.031 Uiso 1 1 calc R U . . .
C1_9 C 0.6614(4) 0.1590(2) 0.4321(3) 0.0168(8) Uani 1 1 d . . . . .
C2_9 C 0.7355(4) 0.1496(3) 0.5091(3) 0.0215(9) Uani 1 1 d . . . . .
H2_9 H 0.781250 0.193892 0.537593 0.026 Uiso 1 1 calc R U . . .
C3_9 C 0.7428(5) 0.0749(3) 0.5447(3) 0.0257(10) Uani 1 1 d . . . . .
H3_9 H 0.792863 0.068653 0.597714 0.031 Uiso 1 1 calc R U . . .
C4_9 C 0.6779(5) 0.0104(3) 0.5035(3) 0.0278(11) Uani 1 1 d . . . . .
H4_9 H 0.684380 -0.040484 0.527701 0.033 Uiso 1 1 calc R U . . .
C5_9 C 0.6032(5) 0.0197(3) 0.4270(3) 0.0302(11) Uani 1 1 d . . . . .
H5_9 H 0.558537 -0.024930 0.398541 0.036 Uiso 1 1 calc R U . . .
C6_9 C 0.5933(4) 0.0941(3) 0.3915(3) 0.0232(10) Uani 1 1 d . . . . .
H6_9 H 0.539779 0.100594 0.339348 0.028 Uiso 1 1 calc R U . . .
C1_10 C 0.7538(4) 0.3215(2) 0.4546(2) 0.0151(8) Uani 1 1 d . . . . .
C2_10 C 0.8824(4) 0.3438(3) 0.4548(3) 0.0249(10) Uani 1 1 d . . . . .
H2_10 H 0.922764 0.322112 0.416310 0.030 Uiso 1 1 calc R U . . .
C3_10 C 0.9530(4) 0.3972(3) 0.5103(3) 0.0298(11) Uani 1 1 d . . . . .
H3_10 H 1.040187 0.413070 0.508699 0.036 Uiso 1 1 calc R U . . .
C4_10 C 0.8969(4) 0.4277(3) 0.5681(3) 0.0249(10) Uani 1 1 d . . . . .
H4_10 H 0.945202 0.464373 0.606213 0.030 Uiso 1 1 calc R U . . .
C5_10 C 0.7698(4) 0.4041(3) 0.5698(3) 0.0219(9) Uani 1 1 d . . . . .
H5_10 H 0.731086 0.424227 0.609701 0.026 Uiso 1 1 calc R U . . .
C6_10 C 0.6998(4) 0.3521(3) 0.5143(3) 0.0193(9) Uani 1 1 d . . . . .
H6_10 H 0.612658 0.336397 0.516318 0.023 Uiso 1 1 calc R U . . .
C1_11 C 0.6589(4) 0.4440(3) 0.2008(3) 0.0247(10) Uani 1 1 d . . . . .
C2_11 C 0.7278(4) 0.4866(3) 0.2675(3) 0.0274(11) Uani 1 1 d . . . . .
H2_11 H 0.745211 0.462656 0.318190 0.033 Uiso 1 1 calc R U . . .
C3_11 C 0.7710(5) 0.5644(3) 0.2594(4) 0.0357(13) Uani 1 1 d . . . . .
H3_11 H 0.818800 0.592844 0.304816 0.043 Uiso 1 1 calc R U . . .
C4_11 C 0.7453(5) 0.6004(3) 0.1869(4) 0.0400(14) Uani 1 1 d . . . . .
H4_11 H 0.776023 0.653175 0.182283 0.048 Uiso 1 1 calc R U . . .
C5_11 C 0.6753(5) 0.5603(3) 0.1209(4) 0.0374(13) Uani 1 1 d . . . . .
H5_11 H 0.656224 0.585757 0.070922 0.045 Uiso 1 1 calc R U . . .
C6_11 C 0.6318(5) 0.4819(3) 0.1273(3) 0.0296(11) Uani 1 1 d . . . . .
H6_11 H 0.583715 0.454294 0.081495 0.036 Uiso 1 1 calc R U . . .
C1_12 C 0.5681(5) 0.3044(3) 0.1097(3) 0.0217(9) Uani 1 1 d . . . . .
C2_12 C 0.6659(5) 0.3035(3) 0.0680(3) 0.0294(11) Uani 1 1 d . . . . .
H2_12 H 0.754139 0.319458 0.093088 0.035 Uiso 1 1 calc R U . . .
C3_12 C 0.6342(6) 0.2791(3) -0.0106(3) 0.0393(14) Uani 1 1 d . . . . .
H3_12 H 0.701285 0.278734 -0.038896 0.047 Uiso 1 1 calc R U . . .
C4_12 C 0.5069(6) 0.2556(3) -0.0479(3) 0.0346(12) Uani 1 1 d . . . . .
H4_12 H 0.486966 0.237579 -0.101213 0.041 Uiso 1 1 calc R U . . .
C5_12 C 0.4075(5) 0.2584(3) -0.0072(3) 0.0297(11) Uani 1 1 d . . . . .
H5_12 H 0.318669 0.244356 -0.033103 0.036 Uiso 1 1 calc R U . . .
C6_12 C 0.4392(5) 0.2818(3) 0.0718(3) 0.0245(10) Uani 1 1 d . . . . .
H6_12 H 0.372055 0.282278 0.100075 0.029 Uiso 1 1 calc R U . . .
C1_13 C 0.0432(8) 0.2345(3) 0.6600(3) 0.0343(18) Uani 0.674(8) 1 d G U P A 1
H1_13 H 0.019262 0.277041 0.623637 0.041 Uiso 0.674(8) 1 calc R U P A 1
C2_13 C -0.0479(4) 0.2053(4) 0.7003(4) 0.0285(16) Uani 0.674(8) 1 d G U P A 1
H2_13 H -0.133739 0.227926 0.691333 0.034 Uiso 0.674(8) 1 calc R U P A 1
C3_13 C -0.0127(6) 0.1426(4) 0.7539(3) 0.0359(17) Uani 0.674(8) 1 d G U P A 1
H3_13 H -0.074518 0.122770 0.781300 0.043 Uiso 0.674(8) 1 calc R U P A 1
C4_13 C 0.1138(8) 0.1093(3) 0.7672(4) 0.045(2) Uani 0.674(8) 1 d G U P A 1
H4_13 H 0.137747 0.066752 0.803586 0.054 Uiso 0.674(8) 1 calc R U P A 1
C5_13 C 0.2049(4) 0.1385(4) 0.7269(5) 0.0453(19) Uani 0.674(8) 1 d G U P A 1
H5_13 H 0.290751 0.115872 0.735887 0.054 Uiso 0.674(8) 1 calc R U P A 1
C6_13 C 0.1697(6) 0.2012(5) 0.6733(4) 0.0407(18) Uani 0.674(8) 1 d G U P A 1
H6_13 H 0.231526 0.221023 0.645911 0.049 Uiso 0.674(8) 1 calc R U P A 1
C1_113 C 0.1206(18) 0.2237(7) 0.6599(7) 0.038(3) Uani 0.326(8) 1 d G U P A 2
H1_113 H 0.140449 0.258092 0.621196 0.045 Uiso 0.326(8) 1 calc R U P A 2
C2_113 C -0.0018(15) 0.2290(8) 0.6793(8) 0.037(2) Uani 0.326(8) 1 d G U P A 2
H2_113 H -0.065130 0.266950 0.653764 0.045 Uiso 0.326(8) 1 calc R U P A 2
C3_113 C -0.0311(10) 0.1783(10) 0.7364(10) 0.040(2) Uani 0.326(8) 1 d G U P A 2
H3_113 H -0.114191 0.181909 0.749572 0.047 Uiso 0.326(8) 1 calc R U P A 2
C4_113 C 0.0622(17) 0.1224(8) 0.7741(8) 0.039(3) Uani 0.326(8) 1 d G U P A 2
H4_113 H 0.042324 0.087987 0.812813 0.047 Uiso 0.326(8) 1 calc R U P A 2
C5_113 C 0.1846(14) 0.1171(7) 0.7547(8) 0.040(3) Uani 0.326(8) 1 d G U P A 2
H5_113 H 0.247906 0.079122 0.780244 0.048 Uiso 0.326(8) 1 calc R U P A 2
C6_113 C 0.2139(10) 0.1678(9) 0.6976(9) 0.041(3) Uani 0.326(8) 1 d G U P A 2
H6_113 H 0.296970 0.164175 0.684446 0.049 Uiso 0.326(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1_1 N1_2 1.788(4) . ?
W1_1 P4_4 2.4903(14) . ?
W1_1 P3_4 2.5086(13) . ?
W1_1 P2_3 2.5142(13) . ?
W1_1 P1_3 2.5260(14) . ?
W1_1 Br2_1 2.6161(10) . ?
N1_2 N2_2 1.274(5) . ?
N2_2 B1_2 1.359(6) . ?
B1_2 B2_2 1.690(8) . ?
B1_2 Br1_2 2.030(5) . ?
B2_2 S1_2 1.945(5) . ?
B2_2 Br3_2 2.033(5) . ?
B2_2 Br2_2 2.043(6) . ?
S1_2 C9_2 1.779(5) . ?
S1_2 C10_2 1.791(5) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
P1_3 C1_6 1.816(5) . ?
P1_3 C1_5 1.829(5) . ?
P1_3 C2_3 1.845(4) . ?
C2_3 C3_3 1.518(7) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 P2_3 1.836(4) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
P2_3 C1_8 1.813(5) . ?
P2_3 C1_7 1.841(4) . ?
P3_4 C1_12 1.838(5) . ?
P3_4 C1_11 1.845(5) . ?
P3_4 C2_4 1.864(4) . ?
C2_4 C3_4 1.522(6) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 P4_4 1.837(4) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
P4_4 C1_9 1.832(4) . ?
P4_4 C1_10 1.834(4) . ?
C1_5 C2_5 1.403(7) . ?
C1_5 C6_5 1.405(7) . ?
C2_5 C3_5 1.379(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.389(8) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.371(8) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.371(8) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.397(6) . ?
C1_6 C6_6 1.403(6) . ?
C2_6 C3_6 1.381(7) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.375(7) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.370(7) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.395(7) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.390(6) . ?
C1_7 C6_7 1.404(6) . ?
C2_7 C3_7 1.387(6) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.395(6) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.368(7) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.391(6) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.401(6) . ?
C1_8 C6_8 1.406(6) . ?
C2_8 C3_8 1.387(6) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.385(7) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.394(7) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.392(7) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.386(6) . ?
C1_9 C6_9 1.387(6) . ?
C2_9 C3_9 1.396(6) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.375(7) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.379(7) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.391(6) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.384(6) . ?
C1_10 C6_10 1.401(6) . ?
C2_10 C3_10 1.384(6) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.383(6) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.383(6) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.367(6) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.398(7) . ?
C1_11 C6_11 1.401(7) . ?
C2_11 C3_11 1.397(7) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.372(8) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.372(8) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.402(7) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C6_12 1.389(7) . ?
C1_12 C2_12 1.391(6) . ?
C2_12 C3_12 1.389(7) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.377(8) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.394(7) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.392(7) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C6_13 1.3998 . ?
C1_13 C2_13 1.4002 . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.4000 . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.3998 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.4003 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.4000 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_113 C6_113 1.3998 . ?
C1_113 C2_113 1.4000 . ?
C1_113 H1_113 0.9500 . ?
C2_113 C3_113 1.4003 . ?
C2_113 H2_113 0.9500 . ?
C3_113 C4_113 1.3998 . ?
C3_113 H3_113 0.9500 . ?
C4_113 C5_113 1.4000 . ?
C4_113 H4_113 0.9500 . ?
C5_113 C6_113 1.4002 . ?
C5_113 H5_113 0.9500 . ?
C6_113 H6_113 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_2 W1_1 P4_4 93.40(11) . . ?
N1_2 W1_1 P3_4 90.45(11) . . ?
P4_4 W1_1 P3_4 79.67(5) . . ?
N1_2 W1_1 P2_3 97.23(11) . . ?
P4_4 W1_1 P2_3 96.84(5) . . ?
P3_4 W1_1 P2_3 171.77(4) . . ?
N1_2 W1_1 P1_3 95.56(11) . . ?
P4_4 W1_1 P1_3 170.54(4) . . ?
P3_4 W1_1 P1_3 103.27(5) . . ?
P2_3 W1_1 P1_3 79.01(5) . . ?
N1_2 W1_1 Br2_1 177.38(10) . . ?
P4_4 W1_1 Br2_1 88.68(4) . . ?
P3_4 W1_1 Br2_1 91.49(4) . . ?
P2_3 W1_1 Br2_1 80.93(4) . . ?
P1_3 W1_1 Br2_1 82.29(4) . . ?
N2_2 N1_2 W1_1 172.0(3) . . ?
N1_2 N2_2 B1_2 140.8(4) . . ?
N2_2 B1_2 B2_2 125.2(4) . . ?
N2_2 B1_2 Br1_2 119.6(4) . . ?
B2_2 B1_2 Br1_2 115.2(3) . . ?
B1_2 B2_2 S1_2 109.4(3) . . ?
B1_2 B2_2 Br3_2 112.6(3) . . ?
S1_2 B2_2 Br3_2 108.8(3) . . ?
B1_2 B2_2 Br2_2 113.4(3) . . ?
S1_2 B2_2 Br2_2 102.5(2) . . ?
Br3_2 B2_2 Br2_2 109.5(3) . . ?
C9_2 S1_2 C10_2 101.6(3) . . ?
C9_2 S1_2 B2_2 101.9(2) . . ?
C10_2 S1_2 B2_2 105.5(2) . . ?
S1_2 C9_2 H9A_2 109.5 . . ?
S1_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
S1_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
S1_2 C10_2 H10A_2 109.5 . . ?
S1_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
S1_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C1_6 P1_3 C1_5 102.0(2) . . ?
C1_6 P1_3 C2_3 103.2(2) . . ?
C1_5 P1_3 C2_3 102.4(2) . . ?
C1_6 P1_3 W1_1 119.68(14) . . ?
C1_5 P1_3 W1_1 119.73(15) . . ?
C2_3 P1_3 W1_1 107.46(15) . . ?
C3_3 C2_3 P1_3 110.4(3) . . ?
C3_3 C2_3 H2A_3 109.6 . . ?
P1_3 C2_3 H2A_3 109.6 . . ?
C3_3 C2_3 H2B_3 109.6 . . ?
P1_3 C2_3 H2B_3 109.6 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C2_3 C3_3 P2_3 106.9(3) . . ?
C2_3 C3_3 H3A_3 110.4 . . ?
P2_3 C3_3 H3A_3 110.4 . . ?
C2_3 C3_3 H3B_3 110.4 . . ?
P2_3 C3_3 H3B_3 110.4 . . ?
H3A_3 C3_3 H3B_3 108.6 . . ?
C1_8 P2_3 C3_3 105.4(2) . . ?
C1_8 P2_3 C1_7 99.1(2) . . ?
C3_3 P2_3 C1_7 99.0(2) . . ?
C1_8 P2_3 W1_1 120.40(14) . . ?
C3_3 P2_3 W1_1 106.09(14) . . ?
C1_7 P2_3 W1_1 123.76(14) . . ?
C1_12 P3_4 C1_11 101.4(2) . . ?
C1_12 P3_4 C2_4 102.8(2) . . ?
C1_11 P3_4 C2_4 98.4(2) . . ?
C1_12 P3_4 W1_1 117.60(15) . . ?
C1_11 P3_4 W1_1 123.71(15) . . ?
C2_4 P3_4 W1_1 109.54(14) . . ?
C3_4 C2_4 P3_4 113.0(3) . . ?
C3_4 C2_4 H2A_4 109.0 . . ?
P3_4 C2_4 H2A_4 109.0 . . ?
C3_4 C2_4 H2B_4 109.0 . . ?
P3_4 C2_4 H2B_4 109.0 . . ?
H2A_4 C2_4 H2B_4 107.8 . . ?
C2_4 C3_4 P4_4 111.9(3) . . ?
C2_4 C3_4 H3A_4 109.2 . . ?
P4_4 C3_4 H3A_4 109.2 . . ?
C2_4 C3_4 H3B_4 109.2 . . ?
P4_4 C3_4 H3B_4 109.2 . . ?
H3A_4 C3_4 H3B_4 107.9 . . ?
C1_9 P4_4 C1_10 103.41(19) . . ?
C1_9 P4_4 C3_4 99.25(19) . . ?
C1_10 P4_4 C3_4 105.11(19) . . ?
C1_9 P4_4 W1_1 121.58(14) . . ?
C1_10 P4_4 W1_1 118.52(13) . . ?
C3_4 P4_4 W1_1 106.23(14) . . ?
C2_5 C1_5 C6_5 118.0(5) . . ?
C2_5 C1_5 P1_3 119.2(4) . . ?
C6_5 C1_5 P1_3 122.7(4) . . ?
C3_5 C2_5 C1_5 120.3(5) . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C2_5 C3_5 C4_5 120.9(5) . . ?
C2_5 C3_5 H3_5 119.5 . . ?
C4_5 C3_5 H3_5 119.5 . . ?
C5_5 C4_5 C3_5 118.9(5) . . ?
C5_5 C4_5 H4_5 120.6 . . ?
C3_5 C4_5 H4_5 120.6 . . ?
C4_5 C5_5 C6_5 121.5(5) . . ?
C4_5 C5_5 H5_5 119.3 . . ?
C6_5 C5_5 H5_5 119.3 . . ?
C5_5 C6_5 C1_5 120.5(5) . . ?
C5_5 C6_5 H6_5 119.8 . . ?
C1_5 C6_5 H6_5 119.8 . . ?
C2_6 C1_6 C6_6 117.3(4) . . ?
C2_6 C1_6 P1_3 118.6(3) . . ?
C6_6 C1_6 P1_3 124.2(3) . . ?
C3_6 C2_6 C1_6 121.4(5) . . ?
C3_6 C2_6 H2_6 119.3 . . ?
C1_6 C2_6 H2_6 119.3 . . ?
C4_6 C3_6 C2_6 120.4(5) . . ?
C4_6 C3_6 H3_6 119.8 . . ?
C2_6 C3_6 H3_6 119.8 . . ?
C5_6 C4_6 C3_6 119.7(5) . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C4_6 C5_6 C6_6 120.7(5) . . ?
C4_6 C5_6 H5_6 119.7 . . ?
C6_6 C5_6 H5_6 119.7 . . ?
C5_6 C6_6 C1_6 120.5(4) . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C1_6 C6_6 H6_6 119.7 . . ?
C2_7 C1_7 C6_7 118.4(4) . . ?
C2_7 C1_7 P2_3 122.8(3) . . ?
C6_7 C1_7 P2_3 118.7(3) . . ?
C3_7 C2_7 C1_7 119.9(4) . . ?
C3_7 C2_7 H2_7 120.0 . . ?
C1_7 C2_7 H2_7 120.0 . . ?
C2_7 C3_7 C4_7 121.0(5) . . ?
C2_7 C3_7 H3_7 119.5 . . ?
C4_7 C3_7 H3_7 119.5 . . ?
C5_7 C4_7 C3_7 119.5(4) . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 120.0(4) . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C5_7 C6_7 C1_7 121.1(4) . . ?
C5_7 C6_7 H6_7 119.4 . . ?
C1_7 C6_7 H6_7 119.4 . . ?
C2_8 C1_8 C6_8 118.3(4) . . ?
C2_8 C1_8 P2_3 117.3(3) . . ?
C6_8 C1_8 P2_3 124.4(4) . . ?
C3_8 C2_8 C1_8 121.3(4) . . ?
C3_8 C2_8 H2_8 119.4 . . ?
C1_8 C2_8 H2_8 119.4 . . ?
C4_8 C3_8 C2_8 119.9(5) . . ?
C4_8 C3_8 H3_8 120.0 . . ?
C2_8 C3_8 H3_8 120.0 . . ?
C3_8 C4_8 C5_8 119.8(5) . . ?
C3_8 C4_8 H4_8 120.1 . . ?
C5_8 C4_8 H4_8 120.1 . . ?
C6_8 C5_8 C4_8 120.4(4) . . ?
C6_8 C5_8 H5_8 119.8 . . ?
C4_8 C5_8 H5_8 119.8 . . ?
C5_8 C6_8 C1_8 120.2(5) . . ?
C5_8 C6_8 H6_8 119.9 . . ?
C1_8 C6_8 H6_8 119.9 . . ?
C2_9 C1_9 C6_9 119.5(4) . . ?
C2_9 C1_9 P4_4 122.3(3) . . ?
C6_9 C1_9 P4_4 118.2(3) . . ?
C1_9 C2_9 C3_9 119.9(4) . . ?
C1_9 C2_9 H2_9 120.0 . . ?
C3_9 C2_9 H2_9 120.0 . . ?
C4_9 C3_9 C2_9 120.3(5) . . ?
C4_9 C3_9 H3_9 119.8 . . ?
C2_9 C3_9 H3_9 119.8 . . ?
C3_9 C4_9 C5_9 119.9(4) . . ?
C3_9 C4_9 H4_9 120.0 . . ?
C5_9 C4_9 H4_9 120.0 . . ?
C4_9 C5_9 C6_9 120.2(5) . . ?
C4_9 C5_9 H5_9 119.9 . . ?
C6_9 C5_9 H5_9 119.9 . . ?
C1_9 C6_9 C5_9 120.1(4) . . ?
C1_9 C6_9 H6_9 119.9 . . ?
C5_9 C6_9 H6_9 119.9 . . ?
C2_10 C1_10 C6_10 117.8(4) . . ?
C2_10 C1_10 P4_4 122.3(3) . . ?
C6_10 C1_10 P4_4 119.9(3) . . ?
C3_10 C2_10 C1_10 121.0(4) . . ?
C3_10 C2_10 H2_10 119.5 . . ?
C1_10 C2_10 H2_10 119.5 . . ?
C4_10 C3_10 C2_10 120.2(4) . . ?
C4_10 C3_10 H3_10 119.9 . . ?
C2_10 C3_10 H3_10 119.9 . . ?
C5_10 C4_10 C3_10 119.3(4) . . ?
C5_10 C4_10 H4_10 120.3 . . ?
C3_10 C4_10 H4_10 120.3 . . ?
C6_10 C5_10 C4_10 120.3(4) . . ?
C6_10 C5_10 H5_10 119.8 . . ?
C4_10 C5_10 H5_10 119.8 . . ?
C5_10 C6_10 C1_10 121.3(4) . . ?
C5_10 C6_10 H6_10 119.3 . . ?
C1_10 C6_10 H6_10 119.3 . . ?
C2_11 C1_11 C6_11 118.6(4) . . ?
C2_11 C1_11 P3_4 119.4(4) . . ?
C6_11 C1_11 P3_4 122.0(4) . . ?
C3_11 C2_11 C1_11 119.9(5) . . ?
C3_11 C2_11 H2_11 120.1 . . ?
C1_11 C2_11 H2_11 120.1 . . ?
C4_11 C3_11 C2_11 120.9(5) . . ?
C4_11 C3_11 H3_11 119.5 . . ?
C2_11 C3_11 H3_11 119.5 . . ?
C5_11 C4_11 C3_11 120.2(5) . . ?
C5_11 C4_11 H4_11 119.9 . . ?
C3_11 C4_11 H4_11 119.9 . . ?
C4_11 C5_11 C6_11 120.0(5) . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 120.4(5) . . ?
C1_11 C6_11 H6_11 119.8 . . ?
C5_11 C6_11 H6_11 119.8 . . ?
C6_12 C1_12 C2_12 119.3(4) . . ?
C6_12 C1_12 P3_4 119.4(3) . . ?
C2_12 C1_12 P3_4 121.1(4) . . ?
C3_12 C2_12 C1_12 119.8(5) . . ?
C3_12 C2_12 H2_12 120.1 . . ?
C1_12 C2_12 H2_12 120.1 . . ?
C4_12 C3_12 C2_12 120.9(5) . . ?
C4_12 C3_12 H3_12 119.5 . . ?
C2_12 C3_12 H3_12 119.5 . . ?
C3_12 C4_12 C5_12 119.6(5) . . ?
C3_12 C4_12 H4_12 120.2 . . ?
C5_12 C4_12 H4_12 120.2 . . ?
C6_12 C5_12 C4_12 119.6(5) . . ?
C6_12 C5_12 H5_12 120.2 . . ?
C4_12 C5_12 H5_12 120.2 . . ?
C1_12 C6_12 C5_12 120.7(4) . . ?
C1_12 C6_12 H6_12 119.7 . . ?
C5_12 C6_12 H6_12 119.7 . . ?
C6_13 C1_13 C2_13 120.0 . . ?
C6_13 C1_13 H1_13 120.0 . . ?
C2_13 C1_13 H1_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C4_13 C3_13 C2_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C3_13 C4_13 C5_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C6_13 C5_13 C4_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C1_13 C6_13 C5_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C6_113 C1_113 C2_113 120.0 . . ?
C6_113 C1_113 H1_113 120.0 . . ?
C2_113 C1_113 H1_113 120.0 . . ?
C1_113 C2_113 C3_113 120.0 . . ?
C1_113 C2_113 H2_113 120.0 . . ?
C3_113 C2_113 H2_113 120.0 . . ?
C4_113 C3_113 C2_113 120.0 . . ?
C4_113 C3_113 H3_113 120.0 . . ?
C2_113 C3_113 H3_113 120.0 . . ?
C3_113 C4_113 C5_113 120.0 . . ?
C3_113 C4_113 H4_113 120.0 . . ?
C5_113 C4_113 H4_113 120.0 . . ?
C4_113 C5_113 C6_113 120.0 . . ?
C4_113 C5_113 H5_113 120.0 . . ?
C6_113 C5_113 H5_113 120.0 . . ?
C1_113 C6_113 C5_113 120.0 . . ?
C1_113 C6_113 H6_113 120.0 . . ?
C5_113 C6_113 H6_113 120.0 . . ?

_refine_diff_density_max         2.208
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.158



_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,decomposes through loss of SMe2 upon exposure to vacuum'
####################################################################### 
# 
# 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_test_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2173528'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        3-DMAP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H58 B2 Br4 N4 P4 W'
_chemical_formula_sum            'C59 H58 B2 Br4 N4 P4 W'
_chemical_formula_weight         1472.08

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   18.893(9)
_cell_length_b                   28.420(13)
_cell_length_c                   25.635(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                90
_cell_volume                     13764(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.29


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             5792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    4.130
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_T_max  0.6302
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.0810
0.00 0.00 -1.00 0.0410
0.00 0.00 1.00 0.0600
-1.00 -1.00 1.00 0.0710
-1.00 -1.00 0.00 0.0640
1.00 0.00 -1.00 0.0590
-1.00 0.00 1.00 0.0470
1.00 1.00 1.00 0.0830
1.00 0.00 0.00 0.0480
1.00 -1.00 -1.00 0.0130
0.00 -1.00 -1.00 0.0210
0.00 1.00 0.00 0.0960
1.00 0.00 1.00 0.0580
-1.00 0.00 -1.00 0.0640
-1.00 1.00 -1.00 0.0790

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            28152
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.070
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28152
_reflns_number_gt                18719
_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       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. 

The unit cell contains highly disordered benzene and hexane molecules 
which have been treated as a diffuse contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON. 781 electrons were thus squeezed from the unit cell,
cooresponding to ca. 12 hexane and 4 benzene molecules (768 electrons). 

Three disagreeable reflections (4 1 5, 7 4 5, 10 5 6) were omitted.
The large residual electron density is attributed to the presence of heavy atoms (W and Br).

Two phenyl groups were modelled a twofold disordered (RESI 11/111 and 22/122), in a 40:60 and 63:37 ratio, respectively. 
ADPs within the disorders were restrained with SIMU 0.01 and the rings idealized with AFIX 66.

The ADPs of two other phenyl groups (RESI 4 and 5) were restrained with SIMU 0.01.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+144.5935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28152
_refine_ls_number_parameters     1357
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.031
_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
Br1_1 Br 0.58373(5) 0.60142(3) 0.20871(4) 0.0343(2) Uani 1 1 d . . . . .
W1_1 W 0.48238(2) 0.54833(2) 0.24579(2) 0.02430(9) Uani 1 1 d . U . . .
N1_1 N 0.4109(4) 0.5130(2) 0.2697(3) 0.0238(13) Uani 1 1 d . U . . .
N2_1 N 0.3563(4) 0.4935(2) 0.2863(3) 0.0267(15) Uani 1 1 d . U . . .
B1_1 B 0.3215(5) 0.4522(4) 0.2978(4) 0.028(2) Uani 1 1 d . . . . .
N3_1 N 0.3577(4) 0.4047(2) 0.2884(3) 0.0253(17) Uani 1 1 d . . . . .
C7_1 C 0.4263(5) 0.4025(3) 0.2717(4) 0.028(2) Uani 1 1 d . . . . .
H7_1 H 0.450611 0.431316 0.265956 0.034 Uiso 1 1 calc R U . . .
C8_1 C 0.4609(5) 0.3625(3) 0.2630(4) 0.028(2) Uani 1 1 d . . . . .
H8_1 H 0.508476 0.363477 0.251459 0.034 Uiso 1 1 calc R U . . .
C9_1 C 0.4274(5) 0.3182(3) 0.2706(4) 0.027(2) Uani 1 1 d . . . . .
N4_1 N 0.4600(4) 0.2777(2) 0.2616(4) 0.037(2) Uani 1 1 d . . . . .
C11_1 C 0.5307(6) 0.2778(3) 0.2398(5) 0.047(3) Uani 1 1 d . . . . .
H11A_1 H 0.531574 0.298520 0.209179 0.070 Uiso 1 1 calc R U . . .
H11B_1 H 0.543532 0.245796 0.229356 0.070 Uiso 1 1 calc R U . . .
H11C_1 H 0.564650 0.289282 0.266018 0.070 Uiso 1 1 calc R U . . .
C12_1 C 0.4255(6) 0.2320(3) 0.2743(5) 0.050(3) Uani 1 1 d . . . . .
H12A_1 H 0.406807 0.233272 0.309784 0.075 Uiso 1 1 calc R U . . .
H12B_1 H 0.460329 0.206525 0.272011 0.075 Uiso 1 1 calc R U . . .
H12C_1 H 0.386622 0.226055 0.249510 0.075 Uiso 1 1 calc R U . . .
C13_1 C 0.3553(5) 0.3203(3) 0.2879(4) 0.031(2) Uani 1 1 d . . . . .
H13_1 H 0.329665 0.292066 0.293684 0.037 Uiso 1 1 calc R U . . .
C14_1 C 0.3234(5) 0.3629(3) 0.2960(4) 0.0245(19) Uani 1 1 d . . . . .
H14_1 H 0.275711 0.363402 0.307355 0.029 Uiso 1 1 calc R U . . .
B2_1 B 0.2368(6) 0.4548(3) 0.3194(5) 0.031(3) Uani 1 1 d . . . . .
Br2_1 Br 0.21750(6) 0.41880(4) 0.38746(5) 0.0434(3) Uani 1 1 d . . . . .
Br3_1 Br 0.17142(5) 0.42702(3) 0.26097(5) 0.0386(3) Uani 1 1 d . . . . .
Br4_1 Br 0.20451(5) 0.52184(3) 0.33161(5) 0.0419(3) Uani 1 1 d . . . . .
P1_2 P 0.51663(14) 0.50019(8) 0.16925(10) 0.0311(6) Uani 1 1 d . . . . .
C2_2 C 0.6079(5) 0.4812(3) 0.1814(4) 0.035(2) Uani 1 1 d . . . . .
H2A_2 H 0.621051 0.457241 0.155124 0.042 Uiso 1 1 calc R U . . .
H2B_2 H 0.640111 0.508368 0.177515 0.042 Uiso 1 1 calc R U . . .
C3_2 C 0.6169(5) 0.4603(3) 0.2362(4) 0.031(2) Uani 1 1 d . . . . .
H3A_2 H 0.667915 0.456249 0.244166 0.038 Uiso 1 1 calc R U . . .
H3B_2 H 0.594259 0.428905 0.237305 0.038 Uiso 1 1 calc R U . . .
P2_2 P 0.57637(12) 0.49911(8) 0.28665(10) 0.0271(5) Uani 1 1 d . . . . .
P3_3 P 0.39078(13) 0.59949(8) 0.20417(10) 0.0280(5) Uani 1 1 d . . . . .
C2_3 C 0.3395(5) 0.6221(3) 0.2599(4) 0.029(2) Uani 1 1 d . . . . .
H2A_3 H 0.304977 0.645874 0.247262 0.035 Uiso 1 1 calc R U . . .
H2B_3 H 0.312774 0.596002 0.275916 0.035 Uiso 1 1 calc R U . . .
C3_3 C 0.3878(5) 0.6441(3) 0.3003(4) 0.029(2) Uani 1 1 d . . . . .
H3A_3 H 0.360547 0.650240 0.332379 0.035 Uiso 1 1 calc R U . . .
H3B_3 H 0.404878 0.674794 0.287097 0.035 Uiso 1 1 calc R U . . .
P4_3 P 0.46490(12) 0.60687(8) 0.31701(10) 0.0254(5) Uani 1 1 d D . . . .
C1_4 C 0.4656(6) 0.4464(3) 0.1576(4) 0.036(2) Uani 1 1 d . U . . .
C2_4 C 0.4994(7) 0.4048(3) 0.1394(4) 0.043(2) Uani 1 1 d . U . . .
H2_4 H 0.549096 0.404214 0.134331 0.052 Uiso 1 1 calc R U . . .
C3_4 C 0.4592(7) 0.3658(4) 0.1293(4) 0.049(2) Uani 1 1 d . U . . .
H3_4 H 0.481522 0.338022 0.117136 0.059 Uiso 1 1 calc R U . . .
C4_4 C 0.3866(7) 0.3659(4) 0.1363(4) 0.051(3) Uani 1 1 d . U . . .
H4_4 H 0.359378 0.338415 0.129411 0.062 Uiso 1 1 calc R U . . .
C5_4 C 0.3539(7) 0.4074(4) 0.1538(4) 0.049(2) Uani 1 1 d . U . . .
H5_4 H 0.304191 0.408417 0.158710 0.058 Uiso 1 1 calc R U . . .
C6_4 C 0.3952(6) 0.4468(4) 0.1639(4) 0.041(2) Uani 1 1 d . U . . .
H6_4 H 0.373054 0.474869 0.175515 0.049 Uiso 1 1 calc R U . . .
C1_5 C 0.5197(6) 0.5257(3) 0.1037(4) 0.040(2) Uani 1 1 d . U . . .
C2_5 C 0.4563(7) 0.5250(3) 0.0737(4) 0.045(2) Uani 1 1 d . U . . .
H2_5 H 0.416355 0.508631 0.086538 0.054 Uiso 1 1 calc R U . . .
C3_5 C 0.4511(8) 0.5483(4) 0.0248(5) 0.055(3) Uani 1 1 d . U . . .
H3_5 H 0.408108 0.548723 0.005128 0.066 Uiso 1 1 calc R U . . .
C4_5 C 0.5110(8) 0.5702(4) 0.0072(5) 0.056(3) Uani 1 1 d . U . . .
H4_5 H 0.508566 0.586057 -0.025348 0.068 Uiso 1 1 calc R U . . .
C5_5 C 0.5748(7) 0.5704(4) 0.0343(5) 0.055(3) Uani 1 1 d . U . . .
H5_5 H 0.615191 0.585860 0.020636 0.067 Uiso 1 1 calc R U . . .
C6_5 C 0.5781(7) 0.5465(4) 0.0837(4) 0.047(2) Uani 1 1 d . U . . .
H6_5 H 0.621579 0.545310 0.102571 0.056 Uiso 1 1 calc R U . . .
C1_6 C 0.5508(5) 0.4555(3) 0.3364(4) 0.030(2) Uani 1 1 d . . . . .
C2_6 C 0.4898(5) 0.4609(3) 0.3646(4) 0.032(2) Uani 1 1 d . . . . .
H2_6 H 0.461645 0.488327 0.359805 0.038 Uiso 1 1 calc R U . . .
C3_6 C 0.4692(6) 0.4269(4) 0.3996(4) 0.038(2) Uani 1 1 d . . . . .
H3_6 H 0.426077 0.430221 0.417883 0.046 Uiso 1 1 calc R U . . .
C4_6 C 0.5124(7) 0.3875(4) 0.4080(5) 0.055(3) Uani 1 1 d . . . . .
H4_6 H 0.498929 0.364058 0.432319 0.066 Uiso 1 1 calc R U . . .
C5_6 C 0.5745(6) 0.3831(4) 0.3808(5) 0.048(3) Uani 1 1 d . . . . .
H5_6 H 0.603970 0.356495 0.386781 0.058 Uiso 1 1 calc R U . . .
C6_6 C 0.5944(5) 0.4165(3) 0.3451(4) 0.039(3) Uani 1 1 d . . . . .
H6_6 H 0.637322 0.413132 0.326561 0.047 Uiso 1 1 calc R U . . .
C1_7 C 0.6541(5) 0.5256(3) 0.3179(4) 0.032(2) Uani 1 1 d . . . . .
C2_7 C 0.7090(5) 0.5445(3) 0.2901(4) 0.035(2) Uani 1 1 d . . . . .
H2_7 H 0.709612 0.540640 0.253272 0.042 Uiso 1 1 calc R U . . .
C3_7 C 0.7641(5) 0.5693(3) 0.3147(5) 0.039(3) Uani 1 1 d . . . . .
H3_7 H 0.801862 0.582033 0.295009 0.047 Uiso 1 1 calc R U . . .
C4_7 C 0.7624(5) 0.5747(3) 0.3685(5) 0.042(3) Uani 1 1 d . . . . .
H4_7 H 0.798616 0.592423 0.385513 0.050 Uiso 1 1 calc R U . . .
C5_7 C 0.7099(5) 0.5553(3) 0.3975(5) 0.041(3) Uani 1 1 d . . . . .
H5_7 H 0.710831 0.558191 0.434455 0.050 Uiso 1 1 calc R U . . .
C6_7 C 0.6539(5) 0.5306(3) 0.3723(4) 0.035(2) Uani 1 1 d . . . . .
H6_7 H 0.616564 0.517626 0.392145 0.042 Uiso 1 1 calc R U . . .
C1_8 C 0.3187(5) 0.5743(3) 0.1646(4) 0.034(2) Uani 1 1 d . . . . .
C2_8 C 0.2705(5) 0.5430(3) 0.1870(4) 0.039(3) Uani 1 1 d . . . . .
H2_8 H 0.275273 0.534647 0.222763 0.047 Uiso 1 1 calc R U . . .
C3_8 C 0.2167(5) 0.5243(4) 0.1575(5) 0.046(3) Uani 1 1 d . . . . .
H3_8 H 0.183914 0.504014 0.174078 0.055 Uiso 1 1 calc R U . . .
C4_8 C 0.2073(6) 0.5334(4) 0.1054(5) 0.050(3) Uani 1 1 d . . . . .
H4_8 H 0.168792 0.520365 0.086092 0.060 Uiso 1 1 calc R U . . .
C5_8 C 0.2567(7) 0.5623(4) 0.0821(5) 0.054(3) Uani 1 1 d . . . . .
H5_8 H 0.253535 0.567892 0.045628 0.064 Uiso 1 1 calc R U . . .
C6_8 C 0.3111(6) 0.5836(3) 0.1111(4) 0.038(2) Uani 1 1 d . . . . .
H6_8 H 0.343007 0.604438 0.094468 0.046 Uiso 1 1 calc R U . . .
C1_9 C 0.4166(5) 0.6505(3) 0.1659(4) 0.028(2) Uani 1 1 d . . . . .
C2_9 C 0.4635(6) 0.6445(3) 0.1252(4) 0.039(3) Uani 1 1 d . . . . .
H2_9 H 0.482346 0.614180 0.118439 0.047 Uiso 1 1 calc R U . . .
C3_9 C 0.4833(7) 0.6820(4) 0.0943(4) 0.053(3) Uani 1 1 d . . . . .
H3_9 H 0.515266 0.677041 0.066494 0.064 Uiso 1 1 calc R U . . .
C4_9 C 0.4571(7) 0.7266(4) 0.1035(5) 0.054(3) Uani 1 1 d . . . . .
H4_9 H 0.471585 0.752556 0.082796 0.065 Uiso 1 1 calc R U . . .
C5_9 C 0.4094(7) 0.7327(4) 0.1432(5) 0.052(3) Uani 1 1 d . . . . .
H5_9 H 0.389776 0.763004 0.148943 0.062 Uiso 1 1 calc R U . . .
C6_9 C 0.3896(6) 0.6961(3) 0.1748(4) 0.040(3) Uani 1 1 d . . . . .
H6_9 H 0.357681 0.701393 0.202506 0.048 Uiso 1 1 calc R U . . .
C1_10 C 0.5315(3) 0.6517(2) 0.3371(3) 0.0522(13) Uani 1 1 d G . . . .
C2_10 C 0.5085(3) 0.6929(2) 0.3607(3) 0.0522(13) Uani 1 1 d G . . . .
H2_10 H 0.459350 0.698557 0.364710 0.063 Uiso 1 1 calc R U . . .
C3_10 C 0.5576(3) 0.72587(19) 0.3784(3) 0.0522(13) Uani 1 1 d G . . . .
H3_10 H 0.541891 0.754027 0.394588 0.063 Uiso 1 1 calc R U . . .
C4_10 C 0.6296(3) 0.7176(2) 0.3726(3) 0.0522(13) Uani 1 1 d G . . . .
H4_10 H 0.663073 0.740142 0.384684 0.063 Uiso 1 1 calc R U . . .
C5_10 C 0.6525(3) 0.6764(2) 0.3489(3) 0.0522(13) Uani 1 1 d G . . . .
H5_10 H 0.701715 0.670788 0.344902 0.063 Uiso 1 1 calc R U . . .
C6_10 C 0.6035(3) 0.64348(19) 0.3312(3) 0.0522(13) Uani 1 1 d G . . . .
H6_10 H 0.619175 0.615319 0.315023 0.063 Uiso 1 1 calc R U . . .
C1_11 C 0.4408(13) 0.5804(10) 0.3798(6) 0.033(2) Uani 0.63(7) 1 d DG U P A 1
C2_11 C 0.4880(10) 0.5752(9) 0.4214(8) 0.036(3) Uani 0.63(7) 1 d G U P A 1
H2_11 H 0.534428 0.587844 0.419241 0.043 Uiso 0.63(7) 1 calc R U P A 1
C3_11 C 0.4673(11) 0.5516(10) 0.4662(6) 0.040(3) Uani 0.63(7) 1 d G U P A 1
H3_11 H 0.499514 0.548122 0.494641 0.048 Uiso 0.63(7) 1 calc R U P A 1
C4_11 C 0.3993(13) 0.5332(9) 0.4694(7) 0.039(3) Uani 0.63(7) 1 d G U P A 1
H4_11 H 0.385141 0.517036 0.499987 0.047 Uiso 0.63(7) 1 calc R U P A 1
C5_11 C 0.3521(11) 0.5383(8) 0.4278(10) 0.038(3) Uani 0.63(7) 1 d G U P A 1
H5_11 H 0.305679 0.525672 0.429935 0.045 Uiso 0.63(7) 1 calc R U P A 1
C6_11 C 0.3729(13) 0.5619(10) 0.3830(7) 0.036(2) Uani 0.63(7) 1 d G U P A 1
H6_11 H 0.340591 0.565394 0.354535 0.044 Uiso 0.63(7) 1 calc R U P A 1
C1_111 C 0.440(2) 0.5818(17) 0.3801(10) 0.034(3) Uani 0.37(7) 1 d DG U P A 2
C2_111 C 0.4915(18) 0.5840(15) 0.4190(14) 0.036(3) Uani 0.37(7) 1 d G U P A 2
H2_111 H 0.535660 0.598615 0.412242 0.044 Uiso 0.37(7) 1 calc R U P A 2
C3_111 C 0.4786(18) 0.5648(17) 0.4679(10) 0.040(3) Uani 0.37(7) 1 d G U P A 2
H3_111 H 0.513998 0.566252 0.494456 0.047 Uiso 0.37(7) 1 calc R U P A 2
C4_111 C 0.414(2) 0.5434(14) 0.4778(9) 0.039(3) Uani 0.37(7) 1 d G U P A 2
H4_111 H 0.405223 0.530225 0.511151 0.047 Uiso 0.37(7) 1 calc R U P A 2
C5_111 C 0.3623(19) 0.5412(13) 0.4389(14) 0.038(3) Uani 0.37(7) 1 d G U P A 2
H5_111 H 0.318109 0.526560 0.445633 0.046 Uiso 0.37(7) 1 calc R U P A 2
C6_111 C 0.375(2) 0.5604(18) 0.3900(11) 0.036(3) Uani 0.37(7) 1 d G U P A 2
H6_111 H 0.339770 0.558923 0.363419 0.043 Uiso 0.37(7) 1 calc R U P A 2
Br1_12 Br -0.11760(5) 0.66544(3) 0.32668(4) 0.0285(2) Uani 1 1 d . . . . .
W1_12 W -0.01065(2) 0.72013(2) 0.30456(2) 0.02030(9) Uani 1 1 d . . . . .
N1_12 N 0.0642(4) 0.7581(2) 0.2915(3) 0.0210(15) Uani 1 1 d . . . . .
N2_12 N 0.1205(4) 0.7804(3) 0.2859(3) 0.0265(17) Uani 1 1 d . . . . .
B1_12 B 0.1625(5) 0.8181(3) 0.2737(4) 0.027(2) Uani 1 1 d . . . . .
N3_12 N 0.1276(4) 0.8626(2) 0.2523(3) 0.0248(16) Uani 1 1 d . . . . .
C7_12 C 0.0572(5) 0.8649(3) 0.2407(4) 0.027(2) Uani 1 1 d . . . . .
H7_12 H 0.027736 0.839771 0.251889 0.032 Uiso 1 1 calc R U . . .
C8_12 C 0.0270(5) 0.9007(3) 0.2144(4) 0.027(2) Uani 1 1 d . . . . .
H8_12 H -0.022834 0.900708 0.208789 0.032 Uiso 1 1 calc R U . . .
C9_12 C 0.0681(5) 0.9383(3) 0.1950(4) 0.030(2) Uani 1 1 d . . . . .
N4_12 N 0.0406(4) 0.9719(3) 0.1640(3) 0.0326(19) Uani 1 1 d . . . . .
C11_12 C -0.0325(5) 0.9707(3) 0.1455(4) 0.037(2) Uani 1 1 d . . . . .
H11A_12 H -0.042637 0.939844 0.130100 0.055 Uiso 1 1 calc R U . . .
H11B_12 H -0.039713 0.995227 0.119053 0.055 Uiso 1 1 calc R U . . .
H11C_12 H -0.064275 0.976271 0.174768 0.055 Uiso 1 1 calc R U . . .
C12_12 C 0.0821(5) 1.0138(3) 0.1502(5) 0.041(3) Uani 1 1 d . . . . .
H12A_12 H 0.100363 1.028760 0.182013 0.062 Uiso 1 1 calc R U . . .
H12B_12 H 0.051794 1.036041 0.131086 0.062 Uiso 1 1 calc R U . . .
H12C_12 H 0.121738 1.004436 0.128145 0.062 Uiso 1 1 calc R U . . .
C13_12 C 0.1404(5) 0.9381(3) 0.2112(4) 0.034(2) Uani 1 1 d . . . . .
H13_12 H 0.169956 0.964201 0.203479 0.041 Uiso 1 1 calc R U . . .
C14_12 C 0.1668(5) 0.9011(3) 0.2376(4) 0.033(2) Uani 1 1 d . . . . .
H14_12 H 0.215675 0.901513 0.246691 0.040 Uiso 1 1 calc R U . . .
B2_12 B 0.2530(5) 0.8147(3) 0.2780(5) 0.029(2) Uani 1 1 d . . . . .
Br4_12 Br 0.29578(6) 0.86258(4) 0.32890(5) 0.0466(3) Uani 1 1 d . . . . .
Br2_12 Br 0.29399(6) 0.82573(4) 0.20545(5) 0.0459(3) Uani 1 1 d . . . . .
Br3_12 Br 0.28866(5) 0.75042(3) 0.30260(4) 0.0359(2) Uani 1 1 d . . . . .
P3_13 P -0.08497(11) 0.75138(7) 0.23155(9) 0.0207(5) Uani 1 1 d . . . . .
C2_13 C -0.1453(4) 0.7977(3) 0.2573(3) 0.0247(19) Uani 1 1 d . . . . .
H2A_13 H -0.121885 0.828806 0.254695 0.030 Uiso 1 1 calc R U . . .
H2B_13 H -0.189038 0.798690 0.235703 0.030 Uiso 1 1 calc R U . . .
C3_13 C -0.1641(5) 0.7886(3) 0.3128(4) 0.030(2) Uani 1 1 d . . . . .
H3A_13 H -0.195337 0.760715 0.314768 0.035 Uiso 1 1 calc R U . . .
H3B_13 H -0.190124 0.815967 0.326894 0.035 Uiso 1 1 calc R U . . .
P4_13 P -0.08331(12) 0.77840(8) 0.35200(9) 0.0243(5) Uani 1 1 d . . . . .
P1_14 P 0.04675(13) 0.65069(7) 0.26222(10) 0.0248(5) Uani 1 1 d . . . . .
C2_14 C 0.1115(5) 0.6239(3) 0.3081(4) 0.032(2) Uani 1 1 d . . . . .
H2A_14 H 0.089359 0.596745 0.325762 0.038 Uiso 1 1 calc R U . . .
H2B_14 H 0.152661 0.612179 0.288422 0.038 Uiso 1 1 calc R U . . .
C3_14 C 0.1370(5) 0.6598(3) 0.3494(4) 0.032(2) Uani 1 1 d . . . . .
H3A_14 H 0.166723 0.684127 0.332815 0.039 Uiso 1 1 calc R U . . .
H3B_14 H 0.165900 0.643690 0.376491 0.039 Uiso 1 1 calc R U . . .
P2_14 P 0.05978(13) 0.68749(8) 0.37947(9) 0.0258(5) Uani 1 1 d . U . . .
C1_15 C -0.0415(4) 0.7822(3) 0.1778(3) 0.0232(18) Uani 1 1 d . . . . .
C2_15 C -0.0798(5) 0.8140(3) 0.1468(3) 0.026(2) Uani 1 1 d . . . . .
H2_15 H -0.128469 0.819380 0.153575 0.031 Uiso 1 1 calc R U . . .
C3_15 C -0.0469(5) 0.8379(3) 0.1060(4) 0.032(2) Uani 1 1 d . . . . .
H3_15 H -0.072741 0.859812 0.085321 0.038 Uiso 1 1 calc R U . . .
C4_15 C 0.0224(5) 0.8293(3) 0.0963(4) 0.033(2) Uani 1 1 d . . . . .
H4_15 H 0.044496 0.845023 0.068130 0.040 Uiso 1 1 calc R U . . .
C5_15 C 0.0617(6) 0.7980(3) 0.1265(4) 0.036(2) Uani 1 1 d . . . . .
H5_15 H 0.110438 0.792982 0.119717 0.043 Uiso 1 1 calc R U . . .
C6_15 C 0.0286(5) 0.7741(3) 0.1668(3) 0.0255(19) Uani 1 1 d . . . . .
H6_15 H 0.054671 0.751878 0.186981 0.031 Uiso 1 1 calc R U . . .
C1_16 C -0.1477(5) 0.7147(3) 0.1957(3) 0.0228(19) Uani 1 1 d . . . . .
C2_16 C -0.1301(5) 0.6961(3) 0.1473(4) 0.029(2) Uani 1 1 d . . . . .
H2_16 H -0.085719 0.703568 0.132320 0.035 Uiso 1 1 calc R U . . .
C3_16 C -0.1772(5) 0.6665(3) 0.1208(4) 0.035(2) Uani 1 1 d . . . . .
H3_16 H -0.165121 0.654421 0.087530 0.042 Uiso 1 1 calc R U . . .
C4_16 C -0.2407(5) 0.6548(3) 0.1425(4) 0.036(2) Uani 1 1 d . . . . .
H4_16 H -0.272614 0.634671 0.124186 0.043 Uiso 1 1 calc R U . . .
C5_16 C -0.2586(5) 0.6721(3) 0.1910(4) 0.036(2) Uani 1 1 d . . . . .
H5_16 H -0.302290 0.663455 0.206206 0.043 Uiso 1 1 calc R U . . .
C6_16 C -0.2127(5) 0.7020(3) 0.2173(4) 0.031(2) Uani 1 1 d . . . . .
H6_16 H -0.225507 0.713969 0.250477 0.037 Uiso 1 1 calc R U . . .
C1_17 C -0.0457(5) 0.8369(3) 0.3609(3) 0.0246(19) Uani 1 1 d . . . . .
C2_17 C -0.0867(5) 0.8772(3) 0.3598(4) 0.031(2) Uani 1 1 d . . . . .
H2_17 H -0.136220 0.875329 0.353178 0.038 Uiso 1 1 calc R U . . .
C3_17 C -0.0538(6) 0.9215(3) 0.3686(4) 0.039(3) Uani 1 1 d . . . . .
H3_17 H -0.080890 0.949506 0.365741 0.047 Uiso 1 1 calc R U . . .
C4_17 C 0.0156(6) 0.9240(3) 0.3811(4) 0.040(3) Uani 1 1 d . . . . .
H4_17 H 0.036107 0.953540 0.389722 0.048 Uiso 1 1 calc R U . . .
C5_17 C 0.0569(6) 0.8844(3) 0.3814(4) 0.040(3) Uani 1 1 d . . . . .
H5_17 H 0.106375 0.886678 0.387930 0.047 Uiso 1 1 calc R U . . .
C6_17 C 0.0261(5) 0.8412(3) 0.3722(4) 0.029(2) Uani 1 1 d . . . . .
H6_17 H 0.054643 0.813705 0.373628 0.035 Uiso 1 1 calc R U . . .
C1_18 C -0.1171(5) 0.7663(3) 0.4169(3) 0.029(2) Uani 1 1 d . . . . .
C2_18 C -0.1784(5) 0.7393(3) 0.4249(4) 0.038(2) Uani 1 1 d . . . . .
H2_18 H -0.205931 0.729044 0.395855 0.045 Uiso 1 1 calc R U . . .
C3_18 C -0.1994(6) 0.7275(4) 0.4758(4) 0.042(3) Uani 1 1 d . . . . .
H3_18 H -0.242086 0.710612 0.481286 0.051 Uiso 1 1 calc R U . . .
C4_18 C -0.1577(6) 0.7405(4) 0.5169(4) 0.045(3) Uani 1 1 d . . . . .
H4_18 H -0.170907 0.731559 0.551090 0.054 Uiso 1 1 calc R U . . .
C5_18 C -0.0966(6) 0.7663(4) 0.5102(4) 0.042(3) Uani 1 1 d . . . . .
H5_18 H -0.068578 0.775340 0.539515 0.050 Uiso 1 1 calc R U . . .
C6_18 C -0.0769(5) 0.7786(3) 0.4612(4) 0.032(2) Uani 1 1 d . . . . .
H6_18 H -0.034593 0.796134 0.456900 0.039 Uiso 1 1 calc R U . . .
C1_19 C 0.1030(5) 0.6624(3) 0.2057(3) 0.0243(19) Uani 1 1 d . . . . .
C2_19 C 0.1604(5) 0.6934(3) 0.2138(4) 0.031(2) Uani 1 1 d . . . . .
H2_19 H 0.170071 0.706464 0.247280 0.038 Uiso 1 1 calc R U . . .
C3_19 C 0.2021(5) 0.7041(3) 0.1715(4) 0.035(2) Uani 1 1 d . . . . .
H3_19 H 0.238968 0.726547 0.175933 0.042 Uiso 1 1 calc R U . . .
C4_19 C 0.1927(5) 0.6839(4) 0.1235(4) 0.041(3) Uani 1 1 d . . . . .
H4_19 H 0.224360 0.690788 0.096024 0.049 Uiso 1 1 calc R U . . .
C5_19 C 0.1362(6) 0.6530(4) 0.1153(4) 0.045(3) Uani 1 1 d . . . . .
H5_19 H 0.128287 0.639280 0.081909 0.055 Uiso 1 1 calc R U . . .
C6_19 C 0.0910(6) 0.6424(3) 0.1572(4) 0.037(2) Uani 1 1 d . . . . .
H6_19 H 0.052294 0.621466 0.152126 0.044 Uiso 1 1 calc R U . . .
C1_20 C -0.0012(5) 0.5986(3) 0.2395(4) 0.031(2) Uani 1 1 d . . . . .
C2_20 C -0.0708(5) 0.6023(3) 0.2205(4) 0.031(2) Uani 1 1 d . . . . .
H2_20 H -0.094138 0.631898 0.221021 0.037 Uiso 1 1 calc R U . . .
C3_20 C -0.1059(6) 0.5630(3) 0.2009(4) 0.036(2) Uani 1 1 d . . . . .
H3_20 H -0.153309 0.565922 0.188593 0.043 Uiso 1 1 calc R U . . .
C4_20 C -0.0726(6) 0.5196(3) 0.1991(4) 0.034(2) Uani 1 1 d . . . . .
H4_20 H -0.096471 0.492890 0.185131 0.041 Uiso 1 1 calc R U . . .
C5_20 C -0.0031(5) 0.5158(3) 0.2183(4) 0.036(2) Uani 1 1 d . . . . .
H5_20 H 0.020318 0.486228 0.217879 0.043 Uiso 1 1 calc R U . . .
C6_20 C 0.0316(5) 0.5549(3) 0.2379(4) 0.028(2) Uani 1 1 d . . . . .
H6_20 H 0.078802 0.551874 0.250612 0.034 Uiso 1 1 calc R U . . .
C1_21 C 0.1022(5) 0.7286(3) 0.4250(4) 0.034(2) Uani 1 1 d . . . . .
C2_21 C 0.1548(5) 0.7588(3) 0.4061(4) 0.034(2) Uani 1 1 d . . . . .
H2_21 H 0.171745 0.755022 0.371566 0.041 Uiso 1 1 calc R U . . .
C3_21 C 0.1818(5) 0.7936(4) 0.4374(4) 0.040(3) Uani 1 1 d . . . . .
H3_21 H 0.216534 0.814290 0.423808 0.048 Uiso 1 1 calc R U . . .
C4_21 C 0.1604(6) 0.7993(4) 0.4873(4) 0.038(2) Uani 1 1 d . . . . .
H4_21 H 0.179488 0.823888 0.508271 0.046 Uiso 1 1 calc R U . . .
C5_21 C 0.1097(6) 0.7686(4) 0.5077(4) 0.042(3) Uani 1 1 d . . . . .
H5_21 H 0.095065 0.771766 0.542815 0.050 Uiso 1 1 calc R U . . .
C6_21 C 0.0807(5) 0.7332(3) 0.4761(4) 0.033(2) Uani 1 1 d . . . . .
H6_21 H 0.046332 0.712366 0.489779 0.040 Uiso 1 1 calc R U . . .
C1_22 C 0.0308(17) 0.6407(11) 0.4230(16) 0.027(3) Uani 0.40(5) 1 d G U P B 1
C2_22 C 0.0724(16) 0.6018(11) 0.4353(14) 0.030(3) Uani 0.40(5) 1 d G U P B 1
H2_22 H 0.118096 0.598642 0.420696 0.036 Uiso 0.40(5) 1 calc R U P B 1
C3_22 C 0.0470(19) 0.5676(9) 0.4690(12) 0.031(3) Uani 0.40(5) 1 d G U P B 1
H3_22 H 0.075389 0.540991 0.477392 0.037 Uiso 0.40(5) 1 calc R U P B 1
C4_22 C -0.0199(19) 0.5722(9) 0.4903(11) 0.028(3) Uani 0.40(5) 1 d G U P B 1
H4_22 H -0.037272 0.548813 0.513345 0.034 Uiso 0.40(5) 1 calc R U P B 1
C5_22 C -0.0615(16) 0.6111(11) 0.4780(13) 0.028(3) Uani 0.40(5) 1 d G U P B 1
H5_22 H -0.107229 0.614287 0.492602 0.034 Uiso 0.40(5) 1 calc R U P B 1
C6_22 C -0.0361(16) 0.6454(11) 0.4443(16) 0.027(3) Uani 0.40(5) 1 d G U P B 1
H6_22 H -0.064524 0.671939 0.435906 0.033 Uiso 0.40(5) 1 calc R U P B 1
C1_122 C 0.0181(13) 0.6427(7) 0.4235(10) 0.027(3) Uani 0.60(5) 1 d G U P B 2
C2_122 C 0.0530(13) 0.6010(7) 0.4358(9) 0.030(3) Uani 0.60(5) 1 d G U P B 2
H2_122 H 0.098419 0.594848 0.421870 0.036 Uiso 0.60(5) 1 calc R U P B 2
C3_122 C 0.0214(15) 0.5684(6) 0.4686(8) 0.030(3) Uani 0.60(5) 1 d G U P B 2
H3_122 H 0.045321 0.539882 0.476975 0.036 Uiso 0.60(5) 1 calc R U P B 2
C4_122 C -0.0450(15) 0.5774(6) 0.4890(7) 0.029(3) Uani 0.60(5) 1 d G U P B 2
H4_122 H -0.066578 0.555049 0.511350 0.035 Uiso 0.60(5) 1 calc R U P B 2
C5_122 C -0.0800(13) 0.6190(7) 0.4767(9) 0.027(3) Uani 0.60(5) 1 d G U P B 2
H5_122 H -0.125380 0.625183 0.490621 0.033 Uiso 0.60(5) 1 calc R U P B 2
C6_122 C -0.0484(13) 0.6517(7) 0.4439(11) 0.028(3) Uani 0.60(5) 1 d G U P B 2
H6_122 H -0.072282 0.680150 0.435516 0.033 Uiso 0.60(5) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1_1 W1_1 2.6249(13) . ?
W1_1 N1_1 1.797(7) . ?
W1_1 P2_2 2.483(2) . ?
W1_1 P1_2 2.484(3) . ?
W1_1 P3_3 2.491(2) . ?
W1_1 P4_3 2.495(3) . ?
N1_1 N2_1 1.250(10) . ?
N2_1 B1_1 1.377(13) . ?
B1_1 N3_1 1.534(12) . ?
B1_1 B2_1 1.701(15) . ?
N3_1 C14_1 1.369(10) . ?
N3_1 C7_1 1.372(11) . ?
C7_1 C8_1 1.333(12) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.423(12) . ?
C8_1 H8_1 0.9500 . ?
C9_1 N4_1 1.327(11) . ?
C9_1 C13_1 1.439(13) . ?
N4_1 C11_1 1.453(12) . ?
N4_1 C12_1 1.493(12) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.368(12) . ?
C13_1 H13_1 0.9500 . ?
C14_1 H14_1 0.9500 . ?
B2_1 Br4_1 2.028(10) . ?
B2_1 Br2_1 2.059(12) . ?
B2_1 Br3_1 2.084(11) . ?
P1_2 C2_2 1.830(10) . ?
P1_2 C1_4 1.832(10) . ?
P1_2 C1_5 1.832(11) . ?
C2_2 C3_2 1.533(14) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 P2_2 1.870(9) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
P2_2 C1_7 1.827(9) . ?
P2_2 C1_6 1.847(10) . ?
P3_3 C1_9 1.820(9) . ?
P3_3 C1_8 1.834(9) . ?
P3_3 C2_3 1.851(10) . ?
C2_3 C3_3 1.510(12) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 P4_3 1.847(9) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
P4_3 C1_111 1.835(9) . ?
P4_3 C1_11 1.839(7) . ?
P4_3 C1_10 1.859(5) . ?
C1_4 C6_4 1.341(15) . ?
C1_4 C2_4 1.424(14) . ?
C2_4 C3_4 1.367(15) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.385(17) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.408(16) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.388(14) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C6_5 1.357(15) . ?
C1_5 C2_5 1.416(16) . ?
C2_5 C3_5 1.420(15) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.372(17) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.384(17) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.438(16) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.377(13) . ?
C1_6 C6_6 1.396(13) . ?
C2_6 C3_6 1.378(13) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.400(14) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.378(16) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.374(15) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.375(14) . ?
C1_7 C6_7 1.402(14) . ?
C2_7 C3_7 1.401(13) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.390(15) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.364(15) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.418(14) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.401(14) . ?
C1_8 C6_8 1.403(14) . ?
C2_8 C3_8 1.367(14) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.371(16) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.384(17) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.398(15) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.388(14) . ?
C1_9 C6_9 1.411(13) . ?
C2_9 C3_9 1.380(14) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.383(15) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.379(16) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.373(15) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.3900 . ?
C1_10 C6_10 1.3900 . ?
C2_10 C3_10 1.3900 . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.3900 . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.3900 . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.3900 . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.3900 . ?
C1_11 C6_11 1.3900 . ?
C2_11 C3_11 1.3900 . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.3900 . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.3900 . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.3900 . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_111 C2_111 1.3900 . ?
C1_111 C6_111 1.3900 . ?
C2_111 C3_111 1.3900 . ?
C2_111 H2_111 0.9500 . ?
C3_111 C4_111 1.3900 . ?
C3_111 H3_111 0.9500 . ?
C4_111 C5_111 1.3900 . ?
C4_111 H4_111 0.9500 . ?
C5_111 C6_111 1.3900 . ?
C5_111 H5_111 0.9500 . ?
C6_111 H6_111 0.9500 . ?
Br1_12 W1_12 2.6167(13) . ?
W1_12 N1_12 1.813(7) . ?
W1_12 P4_13 2.479(2) . ?
W1_12 P3_13 2.490(2) . ?
W1_12 P2_14 2.502(3) . ?
W1_12 P1_14 2.505(2) . ?
N1_12 N2_12 1.248(10) . ?
N2_12 B1_12 1.373(12) . ?
B1_12 N3_12 1.524(12) . ?
B1_12 B2_12 1.714(14) . ?
N3_12 C7_12 1.361(11) . ?
N3_12 C14_12 1.378(11) . ?
C7_12 C8_12 1.344(12) . ?
C7_12 H7_12 0.9500 . ?
C8_12 C9_12 1.417(13) . ?
C8_12 H8_12 0.9500 . ?
C9_12 N4_12 1.342(11) . ?
C9_12 C13_12 1.424(13) . ?
N4_12 C11_12 1.456(11) . ?
N4_12 C12_12 1.470(11) . ?
C11_12 H11A_12 0.9800 . ?
C11_12 H11B_12 0.9800 . ?
C11_12 H11C_12 0.9800 . ?
C12_12 H12A_12 0.9800 . ?
C12_12 H12B_12 0.9800 . ?
C12_12 H12C_12 0.9800 . ?
C13_12 C14_12 1.344(13) . ?
C13_12 H13_12 0.9500 . ?
C14_12 H14_12 0.9500 . ?
B2_12 Br3_12 2.044(10) . ?
B2_12 Br4_12 2.045(11) . ?
B2_12 Br2_12 2.047(12) . ?
P3_13 C1_16 1.819(9) . ?
P3_13 C1_15 1.835(9) . ?
P3_13 C2_13 1.867(8) . ?
C2_13 C3_13 1.493(13) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2B_13 0.9900 . ?
C3_13 P4_13 1.841(9) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3B_13 0.9900 . ?
P4_13 C1_18 1.821(9) . ?
P4_13 C1_17 1.821(9) . ?
P1_14 C1_20 1.827(9) . ?
P1_14 C1_19 1.838(9) . ?
P1_14 C2_14 1.851(9) . ?
C2_14 C3_14 1.544(12) . ?
C2_14 H2A_14 0.9900 . ?
C2_14 H2B_14 0.9900 . ?
C3_14 P2_14 1.834(10) . ?
C3_14 H3A_14 0.9900 . ?
C3_14 H3B_14 0.9900 . ?
P2_14 C1_22 1.82(2) . ?
P2_14 C1_21 1.828(9) . ?
P2_14 C1_122 1.881(16) . ?
C1_15 C6_15 1.377(12) . ?
C1_15 C2_15 1.397(12) . ?
C2_15 C3_15 1.400(12) . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.357(13) . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.388(13) . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.392(13) . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_16 C2_16 1.391(12) . ?
C1_16 C6_16 1.402(12) . ?
C2_16 C3_16 1.396(12) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.371(14) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.382(14) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.383(13) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
C1_17 C2_17 1.383(12) . ?
C1_17 C6_17 1.390(12) . ?
C2_17 C3_17 1.420(13) . ?
C2_17 H2_17 0.9500 . ?
C3_17 C4_17 1.348(14) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.369(14) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.377(13) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?
C1_18 C6_18 1.405(13) . ?
C1_18 C2_18 1.407(13) . ?
C2_18 C3_18 1.407(14) . ?
C2_18 H2_18 0.9500 . ?
C3_18 C4_18 1.360(15) . ?
C3_18 H3_18 0.9500 . ?
C4_18 C5_18 1.379(15) . ?
C4_18 H4_18 0.9500 . ?
C5_18 C6_18 1.359(14) . ?
C5_18 H5_18 0.9500 . ?
C6_18 H6_18 0.9500 . ?
C1_19 C6_19 1.382(13) . ?
C1_19 C2_19 1.411(13) . ?
C2_19 C3_19 1.383(14) . ?
C2_19 H2_19 0.9500 . ?
C3_19 C4_19 1.367(14) . ?
C3_19 H3_19 0.9500 . ?
C4_19 C5_19 1.396(14) . ?
C4_19 H4_19 0.9500 . ?
C5_19 C6_19 1.415(15) . ?
C5_19 H5_19 0.9500 . ?
C6_19 H6_19 0.9500 . ?
C1_20 C6_20 1.388(12) . ?
C1_20 C2_20 1.400(13) . ?
C2_20 C3_20 1.391(13) . ?
C2_20 H2_20 0.9500 . ?
C3_20 C4_20 1.386(13) . ?
C3_20 H3_20 0.9500 . ?
C4_20 C5_20 1.402(14) . ?
C4_20 H4_20 0.9500 . ?
C5_20 C6_20 1.382(13) . ?
C5_20 H5_20 0.9500 . ?
C6_20 H6_20 0.9500 . ?
C1_21 C6_21 1.382(14) . ?
C1_21 C2_21 1.405(14) . ?
C2_21 C3_21 1.369(13) . ?
C2_21 H2_21 0.9500 . ?
C3_21 C4_21 1.357(14) . ?
C3_21 H3_21 0.9500 . ?
C4_21 C5_21 1.401(14) . ?
C4_21 H4_21 0.9500 . ?
C5_21 C6_21 1.398(13) . ?
C5_21 H5_21 0.9500 . ?
C6_21 H6_21 0.9500 . ?
C1_22 C2_22 1.3900 . ?
C1_22 C6_22 1.3900 . ?
C2_22 C3_22 1.3900 . ?
C2_22 H2_22 0.9500 . ?
C3_22 C4_22 1.3900 . ?
C3_22 H3_22 0.9500 . ?
C4_22 C5_22 1.3900 . ?
C4_22 H4_22 0.9500 . ?
C5_22 C6_22 1.3900 . ?
C5_22 H5_22 0.9500 . ?
C6_22 H6_22 0.9500 . ?
C1_122 C2_122 1.3900 . ?
C1_122 C6_122 1.3900 . ?
C2_122 C3_122 1.3900 . ?
C2_122 H2_122 0.9500 . ?
C3_122 C4_122 1.3900 . ?
C3_122 H3_122 0.9500 . ?
C4_122 C5_122 1.3900 . ?
C4_122 H4_122 0.9500 . ?
C5_122 C6_122 1.3900 . ?
C5_122 H5_122 0.9500 . ?
C6_122 H6_122 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 W1_1 P2_2 94.5(2) . . ?
N1_1 W1_1 P1_2 99.5(2) . . ?
P2_2 W1_1 P1_2 80.28(9) . . ?
N1_1 W1_1 P3_3 87.2(2) . . ?
P2_2 W1_1 P3_3 178.31(8) . . ?
P1_2 W1_1 P3_3 99.74(9) . . ?
N1_1 W1_1 P4_3 91.0(2) . . ?
P2_2 W1_1 P4_3 99.63(9) . . ?
P1_2 W1_1 P4_3 169.50(8) . . ?
P3_3 W1_1 P4_3 80.04(8) . . ?
N1_1 W1_1 Br1_1 178.0(2) . . ?
P2_2 W1_1 Br1_1 87.44(7) . . ?
P1_2 W1_1 Br1_1 80.36(7) . . ?
P3_3 W1_1 Br1_1 90.89(7) . . ?
P4_3 W1_1 Br1_1 89.15(7) . . ?
N2_1 N1_1 W1_1 172.1(6) . . ?
N1_1 N2_1 B1_1 148.0(8) . . ?
N2_1 B1_1 N3_1 120.1(8) . . ?
N2_1 B1_1 B2_1 119.1(8) . . ?
N3_1 B1_1 B2_1 120.7(8) . . ?
C14_1 N3_1 C7_1 117.2(7) . . ?
C14_1 N3_1 B1_1 122.0(7) . . ?
C7_1 N3_1 B1_1 120.8(7) . . ?
C8_1 C7_1 N3_1 123.9(8) . . ?
C8_1 C7_1 H7_1 118.1 . . ?
N3_1 C7_1 H7_1 118.1 . . ?
C7_1 C8_1 C9_1 120.9(9) . . ?
C7_1 C8_1 H8_1 119.6 . . ?
C9_1 C8_1 H8_1 119.6 . . ?
N4_1 C9_1 C8_1 122.3(8) . . ?
N4_1 C9_1 C13_1 122.3(8) . . ?
C8_1 C9_1 C13_1 115.4(8) . . ?
C9_1 N4_1 C11_1 119.7(8) . . ?
C9_1 N4_1 C12_1 120.7(8) . . ?
C11_1 N4_1 C12_1 119.5(8) . . ?
N4_1 C11_1 H11A_1 109.5 . . ?
N4_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
N4_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
N4_1 C12_1 H12A_1 109.5 . . ?
N4_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
N4_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 C13_1 C9_1 120.3(8) . . ?
C14_1 C13_1 H13_1 119.9 . . ?
C9_1 C13_1 H13_1 119.9 . . ?
C13_1 C14_1 N3_1 122.4(8) . . ?
C13_1 C14_1 H14_1 118.8 . . ?
N3_1 C14_1 H14_1 118.8 . . ?
B1_1 B2_1 Br4_1 112.1(6) . . ?
B1_1 B2_1 Br2_1 115.6(7) . . ?
Br4_1 B2_1 Br2_1 106.2(5) . . ?
B1_1 B2_1 Br3_1 107.6(7) . . ?
Br4_1 B2_1 Br3_1 106.8(5) . . ?
Br2_1 B2_1 Br3_1 108.2(4) . . ?
C2_2 P1_2 C1_4 105.9(4) . . ?
C2_2 P1_2 C1_5 103.5(5) . . ?
C1_4 P1_2 C1_5 101.7(5) . . ?
C2_2 P1_2 W1_1 106.4(3) . . ?
C1_4 P1_2 W1_1 116.6(4) . . ?
C1_5 P1_2 W1_1 121.2(3) . . ?
C3_2 C2_2 P1_2 111.3(7) . . ?
C3_2 C2_2 H2A_2 109.4 . . ?
P1_2 C2_2 H2A_2 109.4 . . ?
C3_2 C2_2 H2B_2 109.4 . . ?
P1_2 C2_2 H2B_2 109.4 . . ?
H2A_2 C2_2 H2B_2 108.0 . . ?
C2_2 C3_2 P2_2 111.4(6) . . ?
C2_2 C3_2 H3A_2 109.4 . . ?
P2_2 C3_2 H3A_2 109.4 . . ?
C2_2 C3_2 H3B_2 109.4 . . ?
P2_2 C3_2 H3B_2 109.4 . . ?
H3A_2 C3_2 H3B_2 108.0 . . ?
C1_7 P2_2 C1_6 100.9(4) . . ?
C1_7 P2_2 C3_2 102.3(4) . . ?
C1_6 P2_2 C3_2 101.2(4) . . ?
C1_7 P2_2 W1_1 121.3(3) . . ?
C1_6 P2_2 W1_1 118.6(3) . . ?
C3_2 P2_2 W1_1 109.7(3) . . ?
C1_9 P3_3 C1_8 102.4(4) . . ?
C1_9 P3_3 C2_3 106.5(4) . . ?
C1_8 P3_3 C2_3 99.8(4) . . ?
C1_9 P3_3 W1_1 120.4(3) . . ?
C1_8 P3_3 W1_1 121.1(3) . . ?
C2_3 P3_3 W1_1 103.9(3) . . ?
C3_3 C2_3 P3_3 110.9(7) . . ?
C3_3 C2_3 H2A_3 109.5 . . ?
P3_3 C2_3 H2A_3 109.5 . . ?
C3_3 C2_3 H2B_3 109.5 . . ?
P3_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C2_3 C3_3 P4_3 113.0(6) . . ?
C2_3 C3_3 H3A_3 109.0 . . ?
P4_3 C3_3 H3A_3 109.0 . . ?
C2_3 C3_3 H3B_3 109.0 . . ?
P4_3 C3_3 H3B_3 109.0 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
C1_111 P4_3 C3_3 102.4(15) . . ?
C1_11 P4_3 C3_3 103.6(9) . . ?
C1_111 P4_3 C1_10 101.8(16) . . ?
C1_11 P4_3 C1_10 102.3(10) . . ?
C3_3 P4_3 C1_10 101.5(3) . . ?
C1_111 P4_3 W1_1 115.1(17) . . ?
C1_11 P4_3 W1_1 113.8(10) . . ?
C3_3 P4_3 W1_1 108.9(3) . . ?
C1_10 P4_3 W1_1 124.4(3) . . ?
C6_4 C1_4 C2_4 119.8(10) . . ?
C6_4 C1_4 P1_2 119.6(8) . . ?
C2_4 C1_4 P1_2 120.6(9) . . ?
C3_4 C2_4 C1_4 118.9(12) . . ?
C3_4 C2_4 H2_4 120.5 . . ?
C1_4 C2_4 H2_4 120.5 . . ?
C2_4 C3_4 C4_4 121.6(11) . . ?
C2_4 C3_4 H3_4 119.2 . . ?
C4_4 C3_4 H3_4 119.2 . . ?
C3_4 C4_4 C5_4 118.7(11) . . ?
C3_4 C4_4 H4_4 120.6 . . ?
C5_4 C4_4 H4_4 120.6 . . ?
C6_4 C5_4 C4_4 119.3(12) . . ?
C6_4 C5_4 H5_4 120.4 . . ?
C4_4 C5_4 H5_4 120.4 . . ?
C1_4 C6_4 C5_4 121.7(11) . . ?
C1_4 C6_4 H6_4 119.1 . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C6_5 C1_5 C2_5 119.0(10) . . ?
C6_5 C1_5 P1_2 123.6(9) . . ?
C2_5 C1_5 P1_2 117.3(8) . . ?
C1_5 C2_5 C3_5 121.6(11) . . ?
C1_5 C2_5 H2_5 119.2 . . ?
C3_5 C2_5 H2_5 119.2 . . ?
C4_5 C3_5 C2_5 116.8(12) . . ?
C4_5 C3_5 H3_5 121.6 . . ?
C2_5 C3_5 H3_5 121.6 . . ?
C3_5 C4_5 C5_5 123.8(12) . . ?
C3_5 C4_5 H4_5 118.1 . . ?
C5_5 C4_5 H4_5 118.1 . . ?
C4_5 C5_5 C6_5 117.8(12) . . ?
C4_5 C5_5 H5_5 121.1 . . ?
C6_5 C5_5 H5_5 121.1 . . ?
C1_5 C6_5 C5_5 120.8(12) . . ?
C1_5 C6_5 H6_5 119.6 . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C2_6 C1_6 C6_6 120.1(9) . . ?
C2_6 C1_6 P2_2 120.9(7) . . ?
C6_6 C1_6 P2_2 119.0(8) . . ?
C1_6 C2_6 C3_6 120.5(9) . . ?
C1_6 C2_6 H2_6 119.8 . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C2_6 C3_6 C4_6 119.5(10) . . ?
C2_6 C3_6 H3_6 120.2 . . ?
C4_6 C3_6 H3_6 120.2 . . ?
C5_6 C4_6 C3_6 119.6(10) . . ?
C5_6 C4_6 H4_6 120.2 . . ?
C3_6 C4_6 H4_6 120.2 . . ?
C6_6 C5_6 C4_6 121.0(10) . . ?
C6_6 C5_6 H5_6 119.5 . . ?
C4_6 C5_6 H5_6 119.5 . . ?
C5_6 C6_6 C1_6 119.3(10) . . ?
C5_6 C6_6 H6_6 120.3 . . ?
C1_6 C6_6 H6_6 120.3 . . ?
C2_7 C1_7 C6_7 119.1(9) . . ?
C2_7 C1_7 P2_2 122.7(8) . . ?
C6_7 C1_7 P2_2 117.9(8) . . ?
C1_7 C2_7 C3_7 121.6(10) . . ?
C1_7 C2_7 H2_7 119.2 . . ?
C3_7 C2_7 H2_7 119.2 . . ?
C4_7 C3_7 C2_7 118.5(10) . . ?
C4_7 C3_7 H3_7 120.7 . . ?
C2_7 C3_7 H3_7 120.7 . . ?
C5_7 C4_7 C3_7 121.4(10) . . ?
C5_7 C4_7 H4_7 119.3 . . ?
C3_7 C4_7 H4_7 119.3 . . ?
C4_7 C5_7 C6_7 119.7(11) . . ?
C4_7 C5_7 H5_7 120.2 . . ?
C6_7 C5_7 H5_7 120.2 . . ?
C1_7 C6_7 C5_7 119.6(10) . . ?
C1_7 C6_7 H6_7 120.2 . . ?
C5_7 C6_7 H6_7 120.2 . . ?
C2_8 C1_8 C6_8 117.4(9) . . ?
C2_8 C1_8 P3_3 120.2(7) . . ?
C6_8 C1_8 P3_3 122.3(8) . . ?
C3_8 C2_8 C1_8 120.2(10) . . ?
C3_8 C2_8 H2_8 119.9 . . ?
C1_8 C2_8 H2_8 119.9 . . ?
C2_8 C3_8 C4_8 123.6(11) . . ?
C2_8 C3_8 H3_8 118.2 . . ?
C4_8 C3_8 H3_8 118.2 . . ?
C3_8 C4_8 C5_8 116.9(10) . . ?
C3_8 C4_8 H4_8 121.6 . . ?
C5_8 C4_8 H4_8 121.6 . . ?
C4_8 C5_8 C6_8 121.5(11) . . ?
C4_8 C5_8 H5_8 119.2 . . ?
C6_8 C5_8 H5_8 119.2 . . ?
C5_8 C6_8 C1_8 120.3(10) . . ?
C5_8 C6_8 H6_8 119.9 . . ?
C1_8 C6_8 H6_8 119.9 . . ?
C2_9 C1_9 C6_9 117.9(9) . . ?
C2_9 C1_9 P3_3 119.1(7) . . ?
C6_9 C1_9 P3_3 123.0(8) . . ?
C3_9 C2_9 C1_9 121.2(9) . . ?
C3_9 C2_9 H2_9 119.4 . . ?
C1_9 C2_9 H2_9 119.4 . . ?
C2_9 C3_9 C4_9 120.6(11) . . ?
C2_9 C3_9 H3_9 119.7 . . ?
C4_9 C3_9 H3_9 119.7 . . ?
C5_9 C4_9 C3_9 118.6(11) . . ?
C5_9 C4_9 H4_9 120.7 . . ?
C3_9 C4_9 H4_9 120.7 . . ?
C6_9 C5_9 C4_9 121.7(10) . . ?
C6_9 C5_9 H5_9 119.1 . . ?
C4_9 C5_9 H5_9 119.1 . . ?
C5_9 C6_9 C1_9 120.0(10) . . ?
C5_9 C6_9 H6_9 120.0 . . ?
C1_9 C6_9 H6_9 120.0 . . ?
C2_10 C1_10 C6_10 120.0 . . ?
C2_10 C1_10 P4_3 119.0(4) . . ?
C6_10 C1_10 P4_3 120.9(4) . . ?
C1_10 C2_10 C3_10 120.0 . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C2_10 C3_10 C4_10 120.0 . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C5_10 C4_10 C3_10 120.0 . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C4_10 C5_10 C6_10 120.0 . . ?
C4_10 C5_10 H5_10 120.0 . . ?
C6_10 C5_10 H5_10 120.0 . . ?
C5_10 C6_10 C1_10 120.0 . . ?
C5_10 C6_10 H6_10 120.0 . . ?
C1_10 C6_10 H6_10 120.0 . . ?
C2_11 C1_11 C6_11 120.0 . . ?
C2_11 C1_11 P4_3 123.5(14) . . ?
C6_11 C1_11 P4_3 116.4(15) . . ?
C3_11 C2_11 C1_11 120.0 . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C2_11 C3_11 C4_11 120.0 . . ?
C2_11 C3_11 H3_11 120.0 . . ?
C4_11 C3_11 H3_11 120.0 . . ?
C5_11 C4_11 C3_11 120.0 . . ?
C5_11 C4_11 H4_11 120.0 . . ?
C3_11 C4_11 H4_11 120.0 . . ?
C4_11 C5_11 C6_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C5_11 C6_11 C1_11 120.0 . . ?
C5_11 C6_11 H6_11 120.0 . . ?
C1_11 C6_11 H6_11 120.0 . . ?
C2_111 C1_111 C6_111 120.0 . . ?
C2_111 C1_111 P4_3 115(3) . . ?
C6_111 C1_111 P4_3 125(3) . . ?
C1_111 C2_111 C3_111 120.0 . . ?
C1_111 C2_111 H2_111 120.0 . . ?
C3_111 C2_111 H2_111 120.0 . . ?
C4_111 C3_111 C2_111 120.0 . . ?
C4_111 C3_111 H3_111 120.0 . . ?
C2_111 C3_111 H3_111 120.0 . . ?
C3_111 C4_111 C5_111 120.0 . . ?
C3_111 C4_111 H4_111 120.0 . . ?
C5_111 C4_111 H4_111 120.0 . . ?
C6_111 C5_111 C4_111 120.0 . . ?
C6_111 C5_111 H5_111 120.0 . . ?
C4_111 C5_111 H5_111 120.0 . . ?
C5_111 C6_111 C1_111 120.0 . . ?
C5_111 C6_111 H6_111 120.0 . . ?
C1_111 C6_111 H6_111 120.0 . . ?
N1_12 W1_12 P4_13 97.5(2) . . ?
N1_12 W1_12 P3_13 94.7(2) . . ?
P4_13 W1_12 P3_13 79.62(8) . . ?
N1_12 W1_12 P2_14 87.4(2) . . ?
P4_13 W1_12 P2_14 99.42(9) . . ?
P3_13 W1_12 P2_14 177.79(8) . . ?
N1_12 W1_12 P1_14 92.7(2) . . ?
P4_13 W1_12 P1_14 169.67(8) . . ?
P3_13 W1_12 P1_14 101.45(8) . . ?
P2_14 W1_12 P1_14 79.13(8) . . ?
N1_12 W1_12 Br1_12 178.1(2) . . ?
P4_13 W1_12 Br1_12 81.78(7) . . ?
P3_13 W1_12 Br1_12 86.83(6) . . ?
P2_14 W1_12 Br1_12 91.06(7) . . ?
P1_14 W1_12 Br1_12 88.01(7) . . ?
N2_12 N1_12 W1_12 172.3(6) . . ?
N1_12 N2_12 B1_12 156.7(8) . . ?
N2_12 B1_12 N3_12 118.7(8) . . ?
N2_12 B1_12 B2_12 121.3(8) . . ?
N3_12 B1_12 B2_12 119.9(7) . . ?
C7_12 N3_12 C14_12 115.5(7) . . ?
C7_12 N3_12 B1_12 122.5(7) . . ?
C14_12 N3_12 B1_12 121.6(7) . . ?
C8_12 C7_12 N3_12 123.6(8) . . ?
C8_12 C7_12 H7_12 118.2 . . ?
N3_12 C7_12 H7_12 118.2 . . ?
C7_12 C8_12 C9_12 121.1(8) . . ?
C7_12 C8_12 H8_12 119.4 . . ?
C9_12 C8_12 H8_12 119.4 . . ?
N4_12 C9_12 C8_12 122.4(9) . . ?
N4_12 C9_12 C13_12 122.6(8) . . ?
C8_12 C9_12 C13_12 115.0(8) . . ?
C9_12 N4_12 C11_12 122.3(8) . . ?
C9_12 N4_12 C12_12 121.0(8) . . ?
C11_12 N4_12 C12_12 116.5(7) . . ?
N4_12 C11_12 H11A_12 109.5 . . ?
N4_12 C11_12 H11B_12 109.5 . . ?
H11A_12 C11_12 H11B_12 109.5 . . ?
N4_12 C11_12 H11C_12 109.5 . . ?
H11A_12 C11_12 H11C_12 109.5 . . ?
H11B_12 C11_12 H11C_12 109.5 . . ?
N4_12 C12_12 H12A_12 109.5 . . ?
N4_12 C12_12 H12B_12 109.5 . . ?
H12A_12 C12_12 H12B_12 109.5 . . ?
N4_12 C12_12 H12C_12 109.5 . . ?
H12A_12 C12_12 H12C_12 109.5 . . ?
H12B_12 C12_12 H12C_12 109.5 . . ?
C14_12 C13_12 C9_12 119.9(8) . . ?
C14_12 C13_12 H13_12 120.0 . . ?
C9_12 C13_12 H13_12 120.0 . . ?
C13_12 C14_12 N3_12 124.3(8) . . ?
C13_12 C14_12 H14_12 117.9 . . ?
N3_12 C14_12 H14_12 117.9 . . ?
B1_12 B2_12 Br3_12 113.3(6) . . ?
B1_12 B2_12 Br4_12 112.9(7) . . ?
Br3_12 B2_12 Br4_12 105.8(5) . . ?
B1_12 B2_12 Br2_12 108.7(7) . . ?
Br3_12 B2_12 Br2_12 106.9(5) . . ?
Br4_12 B2_12 Br2_12 109.1(5) . . ?
C1_16 P3_13 C1_15 100.8(4) . . ?
C1_16 P3_13 C2_13 100.7(4) . . ?
C1_15 P3_13 C2_13 102.1(4) . . ?
C1_16 P3_13 W1_12 122.3(3) . . ?
C1_15 P3_13 W1_12 118.8(3) . . ?
C2_13 P3_13 W1_12 109.1(3) . . ?
C3_13 C2_13 P3_13 111.6(6) . . ?
C3_13 C2_13 H2A_13 109.3 . . ?
P3_13 C2_13 H2A_13 109.3 . . ?
C3_13 C2_13 H2B_13 109.3 . . ?
P3_13 C2_13 H2B_13 109.3 . . ?
H2A_13 C2_13 H2B_13 108.0 . . ?
C2_13 C3_13 P4_13 110.0(6) . . ?
C2_13 C3_13 H3A_13 109.7 . . ?
P4_13 C3_13 H3A_13 109.7 . . ?
C2_13 C3_13 H3B_13 109.7 . . ?
P4_13 C3_13 H3B_13 109.7 . . ?
H3A_13 C3_13 H3B_13 108.2 . . ?
C1_18 P4_13 C1_17 101.4(4) . . ?
C1_18 P4_13 C3_13 103.3(5) . . ?
C1_17 P4_13 C3_13 104.1(4) . . ?
C1_18 P4_13 W1_12 121.6(3) . . ?
C1_17 P4_13 W1_12 117.0(3) . . ?
C3_13 P4_13 W1_12 107.3(3) . . ?
C1_20 P1_14 C1_19 100.6(4) . . ?
C1_20 P1_14 C2_14 101.0(4) . . ?
C1_19 P1_14 C2_14 101.1(4) . . ?
C1_20 P1_14 W1_12 124.1(3) . . ?
C1_19 P1_14 W1_12 117.2(3) . . ?
C2_14 P1_14 W1_12 109.6(3) . . ?
C3_14 C2_14 P1_14 111.3(6) . . ?
C3_14 C2_14 H2A_14 109.4 . . ?
P1_14 C2_14 H2A_14 109.4 . . ?
C3_14 C2_14 H2B_14 109.4 . . ?
P1_14 C2_14 H2B_14 109.4 . . ?
H2A_14 C2_14 H2B_14 108.0 . . ?
C2_14 C3_14 P2_14 109.1(7) . . ?
C2_14 C3_14 H3A_14 109.9 . . ?
P2_14 C3_14 H3A_14 109.9 . . ?
C2_14 C3_14 H3B_14 109.9 . . ?
P2_14 C3_14 H3B_14 109.9 . . ?
H3A_14 C3_14 H3B_14 108.3 . . ?
C1_22 P2_14 C1_21 102.0(14) . . ?
C1_22 P2_14 C3_14 101.0(12) . . ?
C1_21 P2_14 C3_14 101.4(5) . . ?
C1_21 P2_14 C1_122 103.5(9) . . ?
C3_14 P2_14 C1_122 107.6(8) . . ?
C1_22 P2_14 W1_12 125.4(12) . . ?
C1_21 P2_14 W1_12 118.6(3) . . ?
C3_14 P2_14 W1_12 104.8(3) . . ?
C1_122 P2_14 W1_12 119.3(8) . . ?
C6_15 C1_15 C2_15 119.0(8) . . ?
C6_15 C1_15 P3_13 120.9(6) . . ?
C2_15 C1_15 P3_13 120.1(7) . . ?
C1_15 C2_15 C3_15 120.4(9) . . ?
C1_15 C2_15 H2_15 119.8 . . ?
C3_15 C2_15 H2_15 119.8 . . ?
C4_15 C3_15 C2_15 119.2(9) . . ?
C4_15 C3_15 H3_15 120.4 . . ?
C2_15 C3_15 H3_15 120.4 . . ?
C3_15 C4_15 C5_15 121.5(9) . . ?
C3_15 C4_15 H4_15 119.2 . . ?
C5_15 C4_15 H4_15 119.2 . . ?
C4_15 C5_15 C6_15 119.0(9) . . ?
C4_15 C5_15 H5_15 120.5 . . ?
C6_15 C5_15 H5_15 120.5 . . ?
C1_15 C6_15 C5_15 120.8(8) . . ?
C1_15 C6_15 H6_15 119.6 . . ?
C5_15 C6_15 H6_15 119.6 . . ?
C2_16 C1_16 C6_16 118.3(8) . . ?
C2_16 C1_16 P3_13 120.5(7) . . ?
C6_16 C1_16 P3_13 121.1(7) . . ?
C1_16 C2_16 C3_16 120.3(9) . . ?
C1_16 C2_16 H2_16 119.8 . . ?
C3_16 C2_16 H2_16 119.8 . . ?
C4_16 C3_16 C2_16 120.4(9) . . ?
C4_16 C3_16 H3_16 119.8 . . ?
C2_16 C3_16 H3_16 119.8 . . ?
C3_16 C4_16 C5_16 120.1(9) . . ?
C3_16 C4_16 H4_16 119.9 . . ?
C5_16 C4_16 H4_16 119.9 . . ?
C4_16 C5_16 C6_16 120.0(9) . . ?
C4_16 C5_16 H5_16 120.0 . . ?
C6_16 C5_16 H5_16 120.0 . . ?
C5_16 C6_16 C1_16 120.8(9) . . ?
C5_16 C6_16 H6_16 119.6 . . ?
C1_16 C6_16 H6_16 119.6 . . ?
C2_17 C1_17 C6_17 118.5(8) . . ?
C2_17 C1_17 P4_13 122.4(7) . . ?
C6_17 C1_17 P4_13 119.0(7) . . ?
C1_17 C2_17 C3_17 119.1(9) . . ?
C1_17 C2_17 H2_17 120.5 . . ?
C3_17 C2_17 H2_17 120.5 . . ?
C4_17 C3_17 C2_17 120.6(9) . . ?
C4_17 C3_17 H3_17 119.7 . . ?
C2_17 C3_17 H3_17 119.7 . . ?
C3_17 C4_17 C5_17 120.7(9) . . ?
C3_17 C4_17 H4_17 119.7 . . ?
C5_17 C4_17 H4_17 119.7 . . ?
C4_17 C5_17 C6_17 119.5(10) . . ?
C4_17 C5_17 H5_17 120.3 . . ?
C6_17 C5_17 H5_17 120.3 . . ?
C5_17 C6_17 C1_17 121.6(9) . . ?
C5_17 C6_17 H6_17 119.2 . . ?
C1_17 C6_17 H6_17 119.2 . . ?
C6_18 C1_18 C2_18 117.0(9) . . ?
C6_18 C1_18 P4_13 120.0(7) . . ?
C2_18 C1_18 P4_13 122.4(7) . . ?
C1_18 C2_18 C3_18 120.6(9) . . ?
C1_18 C2_18 H2_18 119.7 . . ?
C3_18 C2_18 H2_18 119.7 . . ?
C4_18 C3_18 C2_18 119.0(10) . . ?
C4_18 C3_18 H3_18 120.5 . . ?
C2_18 C3_18 H3_18 120.5 . . ?
C3_18 C4_18 C5_18 121.8(10) . . ?
C3_18 C4_18 H4_18 119.1 . . ?
C5_18 C4_18 H4_18 119.1 . . ?
C6_18 C5_18 C4_18 119.3(10) . . ?
C6_18 C5_18 H5_18 120.3 . . ?
C4_18 C5_18 H5_18 120.3 . . ?
C5_18 C6_18 C1_18 122.2(10) . . ?
C5_18 C6_18 H6_18 118.9 . . ?
C1_18 C6_18 H6_18 118.9 . . ?
C6_19 C1_19 C2_19 120.6(9) . . ?
C6_19 C1_19 P1_14 122.9(7) . . ?
C2_19 C1_19 P1_14 116.5(7) . . ?
C3_19 C2_19 C1_19 117.7(9) . . ?
C3_19 C2_19 H2_19 121.1 . . ?
C1_19 C2_19 H2_19 121.1 . . ?
C4_19 C3_19 C2_19 123.0(10) . . ?
C4_19 C3_19 H3_19 118.5 . . ?
C2_19 C3_19 H3_19 118.5 . . ?
C3_19 C4_19 C5_19 119.4(10) . . ?
C3_19 C4_19 H4_19 120.3 . . ?
C5_19 C4_19 H4_19 120.3 . . ?
C4_19 C5_19 C6_19 119.1(10) . . ?
C4_19 C5_19 H5_19 120.4 . . ?
C6_19 C5_19 H5_19 120.4 . . ?
C1_19 C6_19 C5_19 120.1(9) . . ?
C1_19 C6_19 H6_19 120.0 . . ?
C5_19 C6_19 H6_19 120.0 . . ?
C6_20 C1_20 C2_20 118.3(8) . . ?
C6_20 C1_20 P1_14 121.0(7) . . ?
C2_20 C1_20 P1_14 120.6(7) . . ?
C3_20 C2_20 C1_20 120.5(9) . . ?
C3_20 C2_20 H2_20 119.8 . . ?
C1_20 C2_20 H2_20 119.8 . . ?
C4_20 C3_20 C2_20 120.9(10) . . ?
C4_20 C3_20 H3_20 119.6 . . ?
C2_20 C3_20 H3_20 119.6 . . ?
C3_20 C4_20 C5_20 118.7(9) . . ?
C3_20 C4_20 H4_20 120.7 . . ?
C5_20 C4_20 H4_20 120.7 . . ?
C6_20 C5_20 C4_20 120.3(9) . . ?
C6_20 C5_20 H5_20 119.9 . . ?
C4_20 C5_20 H5_20 119.9 . . ?
C5_20 C6_20 C1_20 121.4(9) . . ?
C5_20 C6_20 H6_20 119.3 . . ?
C1_20 C6_20 H6_20 119.3 . . ?
C6_21 C1_21 C2_21 119.0(9) . . ?
C6_21 C1_21 P2_14 122.4(8) . . ?
C2_21 C1_21 P2_14 118.5(8) . . ?
C3_21 C2_21 C1_21 120.0(10) . . ?
C3_21 C2_21 H2_21 120.0 . . ?
C1_21 C2_21 H2_21 120.0 . . ?
C4_21 C3_21 C2_21 121.7(10) . . ?
C4_21 C3_21 H3_21 119.1 . . ?
C2_21 C3_21 H3_21 119.1 . . ?
C3_21 C4_21 C5_21 119.3(9) . . ?
C3_21 C4_21 H4_21 120.3 . . ?
C5_21 C4_21 H4_21 120.3 . . ?
C6_21 C5_21 C4_21 119.8(10) . . ?
C6_21 C5_21 H5_21 120.1 . . ?
C4_21 C5_21 H5_21 120.1 . . ?
C1_21 C6_21 C5_21 120.1(10) . . ?
C1_21 C6_21 H6_21 120.0 . . ?
C5_21 C6_21 H6_21 120.0 . . ?
C2_22 C1_22 C6_22 120.0 . . ?
C2_22 C1_22 P2_14 123.1(15) . . ?
C6_22 C1_22 P2_14 116.9(15) . . ?
C1_22 C2_22 C3_22 120.0 . . ?
C1_22 C2_22 H2_22 120.0 . . ?
C3_22 C2_22 H2_22 120.0 . . ?
C4_22 C3_22 C2_22 120.0 . . ?
C4_22 C3_22 H3_22 120.0 . . ?
C2_22 C3_22 H3_22 120.0 . . ?
C5_22 C4_22 C3_22 120.0 . . ?
C5_22 C4_22 H4_22 120.0 . . ?
C3_22 C4_22 H4_22 120.0 . . ?
C4_22 C5_22 C6_22 120.0 . . ?
C4_22 C5_22 H5_22 120.0 . . ?
C6_22 C5_22 H5_22 120.0 . . ?
C5_22 C6_22 C1_22 120.0 . . ?
C5_22 C6_22 H6_22 120.0 . . ?
C1_22 C6_22 H6_22 120.0 . . ?
C2_122 C1_122 C6_122 120.0 . . ?
C2_122 C1_122 P2_14 120.8(10) . . ?
C6_122 C1_122 P2_14 119.2(10) . . ?
C1_122 C2_122 C3_122 120.0 . . ?
C1_122 C2_122 H2_122 120.0 . . ?
C3_122 C2_122 H2_122 120.0 . . ?
C2_122 C3_122 C4_122 120.0 . . ?
C2_122 C3_122 H3_122 120.0 . . ?
C4_122 C3_122 H3_122 120.0 . . ?
C5_122 C4_122 C3_122 120.0 . . ?
C5_122 C4_122 H4_122 120.0 . . ?
C3_122 C4_122 H4_122 120.0 . . ?
C6_122 C5_122 C4_122 120.0 . . ?
C6_122 C5_122 H5_122 120.0 . . ?
C4_122 C5_122 H5_122 120.0 . . ?
C5_122 C6_122 C1_122 120.0 . . ?
C5_122 C6_122 H6_122 120.0 . . ?
C1_122 C6_122 H6_122 120.0 . . ?

_refine_diff_density_max         1.876
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.174




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

data_AnGa107_LiHa_a
_database_code_depnum_ccdc_archive 'CCDC 2173527'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;



_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C158 H150 B2 Br4 N4 P8 W2'
_chemical_formula_sum            'C158 H150 B2 Br4 N4 P8 W2'
_chemical_formula_weight         3061.53

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'
P P 0.2955 0.4335 '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'
_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                   14.76174(9)
_cell_length_b                   16.09125(10)
_cell_length_c                   16.44031(12)
_cell_angle_alpha                63.3289(7)
_cell_angle_beta                 82.3742(6)
_cell_angle_gamma                80.1777(5)
_cell_volume                     3431.49(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    92467
_cell_measurement_theta_min      3.0040
_cell_measurement_theta_max      79.9780

_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    5.709
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'


_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            145699
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13521
_reflns_number_gt                12725
_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 1.171.41.73a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

Two phenyl substituents of the phosphine ligands (RESI 4 and 14, 10 and 110)
showed a twofold disorder. The displacement parameters of the carbon atoms 
(C1 to C6) were restrained to the same value with similarity restraint SIMU.

Three of five solvent molecules (RESI 13 and 113, 15 and 115, 16 and 116) showed
a twofold disorder. The displacement parameters of the carbon atoms (C1 to C6)
were restrained to the same value with similarity restraint SIMU.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+2.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13521
_refine_ls_number_parameters     987
_refine_ls_number_restraints     936
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.043
_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
W1_1 W 0.73187(2) 0.25019(2) 0.44129(2) 0.01754(4) Uani 1 1 d . . . . .
Br1_1 Br 0.58721(2) 0.37727(2) 0.41056(2) 0.02255(6) Uani 1 1 d . . . . .
N1_1 N 0.83150(12) 0.16395(13) 0.45967(13) 0.0207(4) Uani 1 1 d . . . . .
B1_1 B 0.94347(18) 0.0187(2) 0.5031(2) 0.0271(5) Uani 1 1 d . . . . .
Br2_1 Br 0.86154(2) -0.08315(2) 0.57021(2) 0.04282(8) Uani 1 1 d . . . . .
N2_1 N 0.90614(13) 0.11096(14) 0.46705(14) 0.0242(4) Uani 1 1 d . . . . .
P1_2 P 0.80576(4) 0.37647(4) 0.44762(4) 0.01954(11) Uani 1 1 d . . . . .
C1_2 C 0.79947(16) 0.47801(15) 0.33433(16) 0.0239(5) Uani 1 1 d . . . . .
H1A_2 H 0.734899 0.507573 0.323739 0.029 Uiso 1 1 calc R U . . .
H1B_2 H 0.836859 0.525270 0.330686 0.029 Uiso 1 1 calc R U . . .
P2_2 P 0.77434(4) 0.34617(4) 0.27638(4) 0.02082(11) Uani 1 1 d . . . . .
C2_2 C 0.83635(16) 0.44278(17) 0.26300(16) 0.0253(5) Uani 1 1 d . . . . .
H2A_2 H 0.902932 0.420303 0.269512 0.030 Uiso 1 1 calc R U . . .
H2B_2 H 0.828697 0.494870 0.201251 0.030 Uiso 1 1 calc R U . . .
P3_2 P 0.63904(4) 0.13681(4) 0.43630(4) 0.02281(12) Uani 1 1 d . . . . .
C3_2 C 0.59669(18) 0.06020(18) 0.55453(19) 0.0327(5) Uani 1 1 d . . . . .
H3A_2 H 0.533377 0.086049 0.566830 0.039 Uiso 1 1 calc R U . . .
H3B_2 H 0.594351 -0.003167 0.559831 0.039 Uiso 1 1 calc R U . . .
P4_2 P 0.67950(4) 0.16989(4) 0.60515(4) 0.02267(12) Uani 1 1 d . . . . .
C4_2 C 0.65873(17) 0.05276(17) 0.62540(18) 0.0307(5) Uani 1 1 d . . . . .
H4A_2 H 0.718138 0.014887 0.621839 0.037 Uiso 1 1 calc R U . . .
H4B_2 H 0.629060 0.020865 0.687295 0.037 Uiso 1 1 calc R U . . .
C1_3 C 0.75954(10) 0.43072(10) 0.52440(9) 0.0229(4) Uani 1 1 d G . . . .
C2_3 C 0.69195(10) 0.50878(10) 0.49686(9) 0.0292(5) Uani 1 1 d G . . . .
H2_3 H 0.673212 0.537677 0.436120 0.035 Uiso 1 1 calc R U . . .
C3_3 C 0.65197(10) 0.54427(10) 0.55883(12) 0.0349(6) Uani 1 1 d G . . . .
H3_3 H 0.606109 0.597239 0.540139 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.67959(11) 0.50169(12) 0.64834(11) 0.0366(6) Uani 1 1 d G . . . .
H4_3 H 0.652466 0.525775 0.690391 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.74718(11) 0.42363(12) 0.67588(8) 0.0333(6) Uani 1 1 d G . . . .
H5_3 H 0.765913 0.394740 0.736625 0.040 Uiso 1 1 calc R U . . .
C6_3 C 0.78715(9) 0.38815(9) 0.61391(10) 0.0278(5) Uani 1 1 d G . . . .
H6_3 H 0.833013 0.335174 0.632605 0.033 Uiso 1 1 calc R U . . .
C1_4 C 0.92609(17) 0.3512(2) 0.4654(3) 0.0236(14) Uani 0.498(5) 1 d G U P A 1
C2_4 C 0.9885(2) 0.4173(2) 0.4239(2) 0.0280(10) Uani 0.498(5) 1 d G U P A 1
H2_4 H 0.967482 0.478957 0.381063 0.034 Uiso 0.498(5) 1 calc R U P A 1
C3_4 C 1.0809(2) 0.3944(3) 0.4442(3) 0.0330(11) Uani 0.498(5) 1 d G U P A 1
H3_4 H 1.121472 0.441012 0.416551 0.040 Uiso 0.498(5) 1 calc R U P A 1
C4_4 C 1.11374(17) 0.3047(3) 0.5040(3) 0.0296(12) Uani 0.498(5) 1 d G U P A 1
H4_4 H 1.176890 0.289155 0.516987 0.036 Uiso 0.498(5) 1 calc R U P A 1
C5_4 C 1.0541(2) 0.2374(2) 0.5450(3) 0.0326(11) Uani 0.498(5) 1 d G U P A 1
H5_4 H 1.076339 0.175454 0.586275 0.039 Uiso 0.498(5) 1 calc R U P A 1
C6_4 C 0.9620(2) 0.2600(2) 0.5262(3) 0.0269(11) Uani 0.498(5) 1 d G U P A 1
H6_4 H 0.922011 0.212990 0.554897 0.032 Uiso 0.498(5) 1 calc R U P A 1
C1_14 C 0.93228(17) 0.3604(2) 0.4652(3) 0.0222(14) Uani 0.502(5) 1 d G U P A 2
C2_14 C 0.9687(2) 0.43676(19) 0.4620(3) 0.0304(11) Uani 0.502(5) 1 d G U P A 2
H2_14 H 0.929758 0.493484 0.452163 0.036 Uiso 0.502(5) 1 calc R U P A 2
C3_14 C 1.0619(2) 0.4294(2) 0.4732(3) 0.0337(12) Uani 0.502(5) 1 d G U P A 2
H3_14 H 1.087044 0.480883 0.471162 0.040 Uiso 0.502(5) 1 calc R U P A 2
C4_14 C 1.11741(16) 0.3467(3) 0.4872(3) 0.0311(13) Uani 0.502(5) 1 d G U P A 2
H4_14 H 1.181224 0.341591 0.494382 0.037 Uiso 0.502(5) 1 calc R U P A 2
C5_14 C 1.0818(2) 0.2718(3) 0.4909(3) 0.0309(11) Uani 0.502(5) 1 d G U P A 2
H5_14 H 1.120520 0.214698 0.502038 0.037 Uiso 0.502(5) 1 calc R U P A 2
C6_14 C 0.9874(2) 0.2793(2) 0.4783(3) 0.0271(10) Uani 0.502(5) 1 d G U P A 2
H6_14 H 0.962789 0.228203 0.478972 0.033 Uiso 0.502(5) 1 calc R U P A 2
C1_5 C 0.67869(16) 0.40607(17) 0.20233(16) 0.0256(5) Uani 1 1 d . . . . .
C2_5 C 0.62477(18) 0.35164(18) 0.18758(18) 0.0316(5) Uani 1 1 d . . . . .
H2_5 H 0.642160 0.285861 0.210770 0.038 Uiso 1 1 calc R U . . .
C3_5 C 0.54606(19) 0.3921(2) 0.1395(2) 0.0389(6) Uani 1 1 d . . . . .
H3_5 H 0.510512 0.354339 0.128986 0.047 Uiso 1 1 calc R U . . .
C4_5 C 0.51931(19) 0.4877(2) 0.1069(2) 0.0406(7) Uani 1 1 d . . . . .
H4_5 H 0.464876 0.515544 0.074764 0.049 Uiso 1 1 calc R U . . .
C5_5 C 0.5721(2) 0.5425(2) 0.1212(2) 0.0408(6) Uani 1 1 d . . . . .
H5_5 H 0.553592 0.607989 0.099164 0.049 Uiso 1 1 calc R U . . .
C6_5 C 0.65188(18) 0.50252(18) 0.16757(18) 0.0331(5) Uani 1 1 d . . . . .
H6_5 H 0.688515 0.541035 0.175711 0.040 Uiso 1 1 calc R U . . .
C1_6 C 0.85770(16) 0.29457(16) 0.21375(17) 0.0254(5) Uani 1 1 d . . . . .
C2_6 C 0.93872(17) 0.24289(18) 0.25658(18) 0.0289(5) Uani 1 1 d . . . . .
H2_6 H 0.948051 0.235999 0.315468 0.035 Uiso 1 1 calc R U . . .
C3_6 C 1.00497(19) 0.2020(2) 0.2130(2) 0.0371(6) Uani 1 1 d . . . . .
H3_6 H 1.059324 0.166690 0.242564 0.045 Uiso 1 1 calc R U . . .
C4_6 C 0.9927(2) 0.2121(2) 0.1273(2) 0.0408(6) Uani 1 1 d . . . . .
H4_6 H 1.038525 0.183909 0.097866 0.049 Uiso 1 1 calc R U . . .
C5_6 C 0.9134(2) 0.2634(2) 0.0840(2) 0.0393(6) Uani 1 1 d . . . . .
H5_6 H 0.905142 0.270809 0.024705 0.047 Uiso 1 1 calc R U . . .
C6_6 C 0.84564(19) 0.30421(18) 0.12756(18) 0.0316(5) Uani 1 1 d . . . . .
H6_6 H 0.791062 0.338714 0.098001 0.038 Uiso 1 1 calc R U . . .
C1_7 C 0.69923(16) 0.05425(16) 0.39226(18) 0.0258(5) Uani 1 1 d . . . . .
C2_7 C 0.66771(18) -0.03087(18) 0.4140(2) 0.0332(6) Uani 1 1 d . . . . .
H2_7 H 0.616646 -0.049791 0.456877 0.040 Uiso 1 1 calc R U . . .
C3_7 C 0.7104(2) -0.0880(2) 0.3734(2) 0.0416(7) Uani 1 1 d . . . . .
H3_7 H 0.688574 -0.145842 0.388822 0.050 Uiso 1 1 calc R U . . .
C4_7 C 0.7849(2) -0.0608(2) 0.3104(2) 0.0447(7) Uani 1 1 d . . . . .
H4_7 H 0.813563 -0.099408 0.281897 0.054 Uiso 1 1 calc R U . . .
C5_7 C 0.8172(2) 0.0228(2) 0.2893(2) 0.0386(6) Uani 1 1 d . . . . .
H5_7 H 0.868496 0.041475 0.246591 0.046 Uiso 1 1 calc R U . . .
C6_7 C 0.77474(17) 0.07953(17) 0.33050(18) 0.0289(5) Uani 1 1 d . . . . .
H6_7 H 0.797794 0.136496 0.316131 0.035 Uiso 1 1 calc R U . . .
C1_8 C 0.53000(16) 0.17163(17) 0.37937(19) 0.0284(5) Uani 1 1 d . . . . .
C2_8 C 0.52001(17) 0.15337(17) 0.3063(2) 0.0312(5) Uani 1 1 d . . . . .
H2_8 H 0.571128 0.123832 0.283216 0.037 Uiso 1 1 calc R U . . .
C3_8 C 0.43558(19) 0.17795(19) 0.2662(2) 0.0387(6) Uani 1 1 d . . . . .
H3_8 H 0.429481 0.165084 0.216263 0.046 Uiso 1 1 calc R U . . .
C4_8 C 0.36100(19) 0.2211(2) 0.2996(3) 0.0454(8) Uani 1 1 d . . . . .
H4_8 H 0.303173 0.236677 0.273571 0.055 Uiso 1 1 calc R U . . .
C5_8 C 0.37081(18) 0.2415(2) 0.3709(3) 0.0439(7) Uani 1 1 d . . . . .
H5_8 H 0.319831 0.272132 0.392946 0.053 Uiso 1 1 calc R U . . .
C6_8 C 0.45484(17) 0.21748(18) 0.4108(2) 0.0350(6) Uani 1 1 d . . . . .
H6_8 H 0.461026 0.232317 0.459382 0.042 Uiso 1 1 calc R U . . .
C1_9 C 0.57426(16) 0.21479(17) 0.65363(16) 0.0262(5) Uani 1 1 d . . . . .
C2_9 C 0.56343(16) 0.30759(17) 0.64147(17) 0.0271(5) Uani 1 1 d . . . . .
H2_9 H 0.609119 0.346778 0.606090 0.033 Uiso 1 1 calc R U . . .
C3_9 C 0.48718(18) 0.34340(19) 0.68015(19) 0.0329(5) Uani 1 1 d . . . . .
H3_9 H 0.482236 0.405826 0.673279 0.040 Uiso 1 1 calc R U . . .
C4_9 C 0.4184(2) 0.2885(2) 0.7286(2) 0.0477(8) Uani 1 1 d . . . . .
H4_9 H 0.365487 0.313194 0.754264 0.057 Uiso 1 1 calc R U . . .
C5_9 C 0.4273(2) 0.1970(2) 0.7395(3) 0.0556(9) Uani 1 1 d . . . . .
H5_9 H 0.379782 0.159185 0.772120 0.067 Uiso 1 1 calc R U . . .
C6_9 C 0.5049(2) 0.1598(2) 0.7033(2) 0.0409(7) Uani 1 1 d . . . . .
H6_9 H 0.510743 0.096520 0.712603 0.049 Uiso 1 1 calc R U . . .
C1_10 C 0.7628(14) 0.1517(10) 0.6919(11) 0.023(2) Uani 0.505(7) 1 d . U P B 1
C2_10 C 0.7390(5) 0.1684(6) 0.7671(5) 0.0248(15) Uani 0.505(7) 1 d . U P B 1
H2_10 H 0.676615 0.187651 0.780601 0.030 Uiso 0.505(7) 1 calc R U P B 1
C3_10 C 0.8066(5) 0.1570(6) 0.8232(5) 0.0326(15) Uani 0.505(7) 1 d . U P B 1
H3_10 H 0.790231 0.167037 0.876293 0.039 Uiso 0.505(7) 1 calc R U P B 1
C4_10 C 0.8976(6) 0.1313(6) 0.8031(5) 0.0371(15) Uani 0.505(7) 1 d . U P B 1
H4_10 H 0.943715 0.126005 0.840973 0.045 Uiso 0.505(7) 1 calc R U P B 1
C5_10 C 0.9221(4) 0.1131(5) 0.7279(4) 0.0375(13) Uani 0.505(7) 1 d . U P B 1
H5_10 H 0.984509 0.093609 0.715021 0.045 Uiso 0.505(7) 1 calc R U P B 1
C6_10 C 0.8541(4) 0.1237(5) 0.6707(4) 0.0324(13) Uani 0.505(7) 1 d . U P B 1
H6_10 H 0.869859 0.112068 0.618505 0.039 Uiso 0.505(7) 1 calc R U P B 1
C1_110 C 0.7663(15) 0.1367(10) 0.6823(12) 0.025(2) Uani 0.495(7) 1 d . U P B 2
C2_110 C 0.7631(6) 0.1765(7) 0.7432(7) 0.0316(17) Uani 0.495(7) 1 d . U P B 2
H2_110 H 0.710097 0.217497 0.747382 0.038 Uiso 0.495(7) 1 calc R U P B 2
C3_110 C 0.8367(7) 0.1573(6) 0.7983(6) 0.0370(16) Uani 0.495(7) 1 d . U P B 2
H3_110 H 0.833226 0.185195 0.838932 0.044 Uiso 0.495(7) 1 calc R U P B 2
C4_110 C 0.9140(6) 0.0973(6) 0.7928(5) 0.0350(15) Uani 0.495(7) 1 d . U P B 2
H4_110 H 0.964670 0.085262 0.828323 0.042 Uiso 0.495(7) 1 calc R U P B 2
C5_110 C 0.9172(4) 0.0554(5) 0.7355(4) 0.0379(14) Uani 0.495(7) 1 d . U P B 2
H5_110 H 0.970018 0.013657 0.732629 0.046 Uiso 0.495(7) 1 calc R U P B 2
C6_110 C 0.8442(4) 0.0730(5) 0.6816(4) 0.0310(12) Uani 0.495(7) 1 d . U P B 2
H6_110 H 0.847213 0.041631 0.644038 0.037 Uiso 0.495(7) 1 calc R U P B 2
C1_11 C 0.11035(19) 0.4003(2) 0.2042(2) 0.0412(6) Uani 1 1 d . . . . .
H1_11 H 0.066957 0.370831 0.252855 0.049 Uiso 1 1 calc R U . . .
C2_11 C 0.1894(2) 0.4221(2) 0.2220(2) 0.0407(6) Uani 1 1 d . . . . .
H2_11 H 0.199712 0.409289 0.282541 0.049 Uiso 1 1 calc R U . . .
C3_11 C 0.2539(2) 0.4629(2) 0.1512(2) 0.0441(7) Uani 1 1 d . . . . .
H3_11 H 0.308842 0.477437 0.163468 0.053 Uiso 1 1 calc R U . . .
C4_11 C 0.2387(2) 0.4822(2) 0.0636(2) 0.0446(7) Uani 1 1 d . . . . .
H4_11 H 0.283207 0.509619 0.015320 0.054 Uiso 1 1 calc R U . . .
C5_11 C 0.1582(2) 0.4617(2) 0.0458(2) 0.0484(7) Uani 1 1 d . . . . .
H5_11 H 0.147217 0.475623 -0.014950 0.058 Uiso 1 1 calc R U . . .
C6_11 C 0.0938(2) 0.4211(2) 0.1162(2) 0.0489(8) Uani 1 1 d . . . . .
H6_11 H 0.038367 0.407517 0.103886 0.059 Uiso 1 1 calc R U . . .
C1_12 C 0.9749(3) -0.0838(2) 0.0128(2) 0.0478(8) Uani 1 1 d . . . . .
H1_12 H 0.957765 -0.141659 0.021472 0.057 Uiso 1 1 calc R U . . .
C2_12 C 0.9133(2) -0.0234(2) 0.0376(2) 0.0402(6) Uani 1 1 d . . . . .
H2_12 H 0.853687 -0.039533 0.063665 0.048 Uiso 1 1 calc R U . . .
C3_12 C 0.9384(2) 0.0604(2) 0.0246(2) 0.0505(8) Uani 1 1 d . . . . .
H3_12 H 0.895956 0.102319 0.041404 0.061 Uiso 1 1 calc R U . . .
C1_13 C 0.3464(2) 0.21647(18) -0.01695(18) 0.0535(13) Uani 0.602(5) 1 d G U P C
1
H1_13 H 0.383050 0.256991 -0.066081 0.064 Uiso 0.602(5) 1 calc R U P C 1
C2_13 C 0.3005(2) 0.24535(19) 0.0480(2) 0.0477(13) Uani 0.602(5) 1 d G U P C 1
H2_13 H 0.306103 0.305465 0.042927 0.057 Uiso 0.602(5) 1 calc R U P C 1
C3_13 C 0.24644(19) 0.1856(3) 0.12039(18) 0.0470(14) Uani 0.602(5) 1 d G U P C
1
H3_13 H 0.215331 0.205242 0.164455 0.056 Uiso 0.602(5) 1 calc R U P C 1
C4_13 C 0.23820(19) 0.0971(3) 0.1279(2) 0.0551(16) Uani 0.602(5) 1 d G U P C 1
H4_13 H 0.201508 0.056540 0.176986 0.066 Uiso 0.602(5) 1 calc R U P C 1
C5_13 C 0.2840(2) 0.06818(19) 0.0629(3) 0.0560(14) Uani 0.602(5) 1 d G U P C 1
H5_13 H 0.278451 0.008067 0.067986 0.067 Uiso 0.602(5) 1 calc R U P C 1
C6_13 C 0.3381(3) 0.1279(2) -0.0095(2) 0.0535(13) Uani 0.602(5) 1 d G U P C 1
H6_13 H 0.369220 0.108287 -0.053553 0.064 Uiso 0.602(5) 1 calc R U P C 1
C1_113 C 0.3311(3) 0.2578(2) 0.0539(3) 0.0488(19) Uani 0.398(5) 1 d G U P C 2
H1_113 H 0.338098 0.322007 0.032823 0.059 Uiso 0.398(5) 1 calc R U P C 2
C2_113 C 0.2585(2) 0.2238(3) 0.1070(2) 0.0357(16) Uani 0.398(5) 1 d G U P C 2
H2_113 H 0.212680 0.264316 0.122614 0.043 Uiso 0.398(5) 1 calc R U P C 2
C3_113 C 0.24766(18) 0.1307(3) 0.14020(16) 0.0394(17) Uani 0.398(5) 1 d G U P C
2
H3_113 H 0.198468 0.106352 0.183875 0.047 Uiso 0.398(5) 1 calc R U P C 2
C4_113 C 0.3082(2) 0.07130(18) 0.1105(2) 0.0498(17) Uani 0.398(5) 1 d G U P C 2
H4_113 H 0.294313 0.010678 0.124277 0.060 Uiso 0.398(5) 1 calc R U P C 2
C5_113 C 0.39064(17) 0.1036(2) 0.0594(3) 0.0559(18) Uani 0.398(5) 1 d G U P C 2
H5_113 H 0.438391 0.062507 0.046809 0.067 Uiso 0.398(5) 1 calc R U P C 2
C6_113 C 0.39866(19) 0.1987(2) 0.0284(3) 0.0534(18) Uani 0.398(5) 1 d G U P C 2
H6_113 H 0.450482 0.224015 -0.010497 0.064 Uiso 0.398(5) 1 calc R U P C 2
C1_15 C 0.4189(3) 0.8065(4) 0.0599(3) 0.0620(15) Uani 0.626(7) 1 d G U P D 1
H1_15 H 0.455899 0.802255 0.105031 0.074 Uiso 0.626(7) 1 calc R U P D 1
C2_15 C 0.4120(4) 0.8874(3) -0.0229(3) 0.0643(15) Uani 0.626(7) 1 d G U P D 1
H2_15 H 0.444293 0.938120 -0.033976 0.077 Uiso 0.626(7) 1 calc R U P D 1
C3_15 C 0.3575(4) 0.8936(4) -0.0894(3) 0.0581(16) Uani 0.626(7) 1 d G U P D 1
H3_15 H 0.352853 0.948519 -0.145595 0.070 Uiso 0.626(7) 1 calc R U P D 1
C4_15 C 0.3100(4) 0.8188(5) -0.0731(4) 0.0513(17) Uani 0.626(7) 1 d G U P D 1
H4_15 H 0.273025 0.823051 -0.118222 0.062 Uiso 0.626(7) 1 calc R U P D 1
C5_15 C 0.3169(4) 0.7379(4) 0.0097(5) 0.0515(15) Uani 0.626(7) 1 d G U P D 1
H5_15 H 0.284638 0.687180 0.020786 0.062 Uiso 0.626(7) 1 calc R U P D 1
C6_15 C 0.3714(4) 0.7317(3) 0.0762(4) 0.0588(16) Uani 0.626(7) 1 d G U P D 1
H6_15 H 0.376072 0.676785 0.132415 0.071 Uiso 0.626(7) 1 calc R U P D 1
C1_115 C 0.3741(6) 0.8451(6) 0.0652(5) 0.0573(19) Uani 0.374(7) 1 d G U P D 2
H1_115 H 0.392207 0.855855 0.112635 0.069 Uiso 0.374(7) 1 calc R U P D 2
C2_115 C 0.3581(6) 0.9202(5) -0.0204(5) 0.059(2) Uani 0.374(7) 1 d G U P D 2
H2_115 H 0.365380 0.981876 -0.031039 0.071 Uiso 0.374(7) 1 calc R U P D 2
C3_115 C 0.3313(6) 0.9044(7) -0.0904(5) 0.059(2) Uani 0.374(7) 1 d G U P D 2
H3_115 H 0.320480 0.955385 -0.148455 0.071 Uiso 0.374(7) 1 calc R U P D 2
C4_115 C 0.3206(8) 0.8136(8) -0.0747(8) 0.051(3) Uani 0.374(7) 1 d G U P D 2
H4_115 H 0.302395 0.802866 -0.122201 0.061 Uiso 0.374(7) 1 calc R U P D 2
C5_115 C 0.3365(8) 0.7385(6) 0.0109(9) 0.049(2) Uani 0.374(7) 1 d G U P D 2
H5_115 H 0.329226 0.676842 0.021469 0.059 Uiso 0.374(7) 1 calc R U P D 2
C6_115 C 0.3633(7) 0.7543(5) 0.0808(6) 0.057(2) Uani 0.374(7) 1 d G U P D 2
H6_115 H 0.374129 0.703336 0.138888 0.069 Uiso 0.374(7) 1 calc R U P D 2
C1_16 C 0.0369(7) 0.3602(9) 0.8587(8) 0.0438(19) Uani 0.550(8) 1 d . U P E 1
H1_16 H 0.009298 0.387705 0.897887 0.053 Uiso 0.550(8) 1 calc R U P E 1
C2_16 C -0.0115(5) 0.3730(5) 0.7818(7) 0.0515(17) Uani 0.550(8) 1 d . U P E 1
H2_16 H -0.070504 0.408904 0.769512 0.062 Uiso 0.550(8) 1 calc R U P E 1
C3_16 C 0.0323(5) 0.3303(5) 0.7263(6) 0.0489(16) Uani 0.550(8) 1 d . U P E 1
H3_16 H 0.002794 0.336967 0.675350 0.059 Uiso 0.550(8) 1 calc R U P E 1
C4_16 C 0.1169(6) 0.2795(7) 0.7453(8) 0.0430(18) Uani 0.550(8) 1 d . U P E 1
H4_16 H 0.146511 0.251121 0.707442 0.052 Uiso 0.550(8) 1 calc R U P E 1
C5_16 C 0.1597(7) 0.2693(6) 0.8193(7) 0.045(2) Uani 0.550(8) 1 d . U P E 1
H5_16 H 0.218383 0.232862 0.831953 0.054 Uiso 0.550(8) 1 calc R U P E 1
C6_16 C 0.1208(7) 0.3094(7) 0.8751(7) 0.048(2) Uani 0.550(8) 1 d . U P E 1
H6_16 H 0.152537 0.301758 0.925092 0.058 Uiso 0.550(8) 1 calc R U P E 1
C1_116 C 0.0151(10) 0.3630(12) 0.8415(11) 0.050(3) Uani 0.450(8) 1 d . U P E 2
H1_116 H -0.034647 0.399612 0.857951 0.060 Uiso 0.450(8) 1 calc R U P E 2
C2_116 C 0.0124(7) 0.3409(7) 0.7715(8) 0.053(2) Uani 0.450(8) 1 d . U P E 2
H2_116 H -0.041417 0.362106 0.738216 0.064 Uiso 0.450(8) 1 calc R U P E 2
C3_116 C 0.0845(8) 0.2893(9) 0.7470(10) 0.044(2) Uani 0.450(8) 1 d . U P E 2
H3_116 H 0.079662 0.275075 0.697730 0.053 Uiso 0.450(8) 1 calc R U P E 2
C4_116 C 0.1629(10) 0.2581(8) 0.7925(8) 0.044(2) Uani 0.450(8) 1 d . U P E 2
H4_116 H 0.211992 0.223129 0.773183 0.053 Uiso 0.450(8) 1 calc R U P E 2
C5_116 C 0.1744(7) 0.2748(6) 0.8644(7) 0.0468(18) Uani 0.450(8) 1 d . U P E 2
H5_116 H 0.229792 0.252772 0.895398 0.056 Uiso 0.450(8) 1 calc R U P E 2
C6_116 C 0.0996(9) 0.3266(8) 0.8901(9) 0.048(2) Uani 0.450(8) 1 d . U P E 2
H6_116 H 0.104135 0.338374 0.941003 0.057 Uiso 0.450(8) 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1_1 N1_1 1.7959(19) . ?
W1_1 P4_2 2.4875(6) . ?
W1_1 P3_2 2.4960(5) . ?
W1_1 P2_2 2.4998(6) . ?
W1_1 P1_2 2.5111(5) . ?
W1_1 Br1_1 2.6202(2) . ?
N1_1 N2_1 1.256(3) . ?
B1_1 N2_1 1.370(4) . ?
B1_1 B1_1 1.681(5) 2_756 ?
B1_1 Br2_1 2.016(3) . ?
P1_2 C1_4 1.786(2) . ?
P1_2 C1_3 1.8381(12) . ?
P1_2 C1_2 1.846(2) . ?
P1_2 C1_14 1.884(2) . ?
C1_2 C2_2 1.522(3) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
P2_2 C1_5 1.828(2) . ?
P2_2 C1_6 1.829(2) . ?
P2_2 C2_2 1.851(2) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
P3_2 C1_7 1.835(2) . ?
P3_2 C1_8 1.845(2) . ?
P3_2 C3_2 1.865(3) . ?
C3_2 C4_2 1.527(4) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
P4_2 C1_110 1.77(2) . ?
P4_2 C4_2 1.834(3) . ?
P4_2 C1_9 1.837(2) . ?
P4_2 C1_10 1.897(19) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C1_3 C6_3 1.4000 . ?
C1_3 C2_3 1.4000 . ?
C2_3 C3_3 1.3999 . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.4000 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.4000 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.4000 . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 C2_4 1.4001 . ?
C1_4 C6_4 1.4113 . ?
C2_4 C3_4 1.3952 . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.3783 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3841 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3843 . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_14 C6_14 1.3574 . ?
C1_14 C2_14 1.4001 . ?
C2_14 C3_14 1.3904 . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.3777 . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.3695 . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.4118 . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_5 C2_5 1.393(3) . ?
C1_5 C6_5 1.395(4) . ?
C2_5 C3_5 1.386(4) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.385(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.382(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.386(4) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.387(4) . ?
C1_6 C2_6 1.406(4) . ?
C2_6 C3_6 1.385(4) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.378(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.386(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.397(4) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.387(4) . ?
C1_7 C2_7 1.398(3) . ?
C2_7 C3_7 1.389(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.390(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.383(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.391(4) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C2_8 1.390(4) . ?
C1_8 C6_8 1.397(4) . ?
C2_8 C3_8 1.400(4) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.385(5) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.381(5) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.394(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C6_9 1.391(4) . ?
C1_9 C2_9 1.398(4) . ?
C2_9 C3_9 1.386(4) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.380(4) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.387(5) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.388(4) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.370(16) . ?
C1_10 C6_10 1.395(19) . ?
C2_10 C3_10 1.383(11) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.379(10) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.384(10) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.403(8) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_110 C2_110 1.403(17) . ?
C1_110 C6_110 1.406(19) . ?
C2_110 C3_110 1.412(12) . ?
C2_110 H2_110 0.9500 . ?
C3_110 C4_110 1.384(11) . ?
C3_110 H3_110 0.9500 . ?
C4_110 C5_110 1.375(11) . ?
C4_110 H4_110 0.9500 . ?
C5_110 C6_110 1.397(8) . ?
C5_110 H5_110 0.9500 . ?
C6_110 H6_110 0.9500 . ?
C1_11 C2_11 1.375(4) . ?
C1_11 C6_11 1.378(5) . ?
C1_11 H1_11 0.9500 . ?
C2_11 C3_11 1.388(4) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.371(5) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.386(5) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.382(5) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.376(5) . ?
C1_12 C3_12 1.380(5) 2_755 ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.376(4) . ?
C2_12 H2_12 0.9500 . ?
C3_12 H3_12 0.9500 . ?
C1_13 C6_13 1.4000 . ?
C1_13 C2_13 1.4000 . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.4000 . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.4000 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.3999 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.4000 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_113 C2_113 1.3165 . ?
C1_113 C6_113 1.4135 . ?
C1_113 H1_113 0.9500 . ?
C2_113 C3_113 1.3755 . ?
C2_113 H2_113 0.9500 . ?
C3_113 C4_113 1.4010 . ?
C3_113 H3_113 0.9500 . ?
C4_113 C5_113 1.4171 . ?
C4_113 H4_113 0.9500 . ?
C5_113 C6_113 1.4011 . ?
C5_113 H5_113 0.9500 . ?
C6_113 H6_113 0.9500 . ?
C1_15 C6_15 1.4000 . ?
C1_15 C2_15 1.4000 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3999 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.4000 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.4001 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.4000 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_115 C2_115 1.4000 . ?
C1_115 C6_115 1.4000 . ?
C1_115 H1_115 0.9500 . ?
C2_115 C3_115 1.3999 . ?
C2_115 H2_115 0.9500 . ?
C3_115 C4_115 1.4001 . ?
C3_115 H3_115 0.9500 . ?
C4_115 C5_115 1.4000 . ?
C4_115 H4_115 0.9500 . ?
C5_115 C6_115 1.4000 . ?
C5_115 H5_115 0.9500 . ?
C6_115 H6_115 0.9500 . ?
C1_16 C6_16 1.349(14) . ?
C1_16 C2_16 1.451(14) . ?
C1_16 H1_16 0.9500 . ?
C2_16 C3_16 1.408(11) . ?
C2_16 H2_16 0.9500 . ?
C3_16 C4_16 1.360(11) . ?
C3_16 H3_16 0.9500 . ?
C4_16 C5_16 1.377(16) . ?
C4_16 H4_16 0.9500 . ?
C5_16 C6_16 1.361(14) . ?
C5_16 H5_16 0.9500 . ?
C6_16 H6_16 0.9500 . ?
C1_116 C2_116 1.36(2) . ?
C1_116 C6_116 1.460(19) . ?
C1_116 H1_116 0.9500 . ?
C2_116 C3_116 1.367(17) . ?
C2_116 H2_116 0.9500 . ?
C3_116 C4_116 1.359(19) . ?
C3_116 H3_116 0.9500 . ?
C4_116 C5_116 1.362(13) . ?
C4_116 H4_116 0.9500 . ?
C5_116 C6_116 1.403(13) . ?
C5_116 H5_116 0.9500 . ?
C6_116 H6_116 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 W1_1 P4_2 90.38(6) . . ?
N1_1 W1_1 P3_2 88.84(6) . . ?
P4_2 W1_1 P3_2 79.812(19) . . ?
N1_1 W1_1 P2_2 95.20(6) . . ?
P4_2 W1_1 P2_2 173.948(19) . . ?
P3_2 W1_1 P2_2 102.599(19) . . ?
N1_1 W1_1 P1_2 98.38(6) . . ?
P4_2 W1_1 P1_2 98.478(19) . . ?
P3_2 W1_1 P1_2 172.613(18) . . ?
P2_2 W1_1 P1_2 78.416(18) . . ?
N1_1 W1_1 Br1_1 178.73(6) . . ?
P4_2 W1_1 Br1_1 90.856(14) . . ?
P3_2 W1_1 Br1_1 91.079(14) . . ?
P2_2 W1_1 Br1_1 83.578(14) . . ?
P1_2 W1_1 Br1_1 81.739(13) . . ?
N2_1 N1_1 W1_1 173.71(17) . . ?
N2_1 B1_1 B1_1 124.5(3) . 2_756 ?
N2_1 B1_1 Br2_1 120.15(19) . . ?
B1_1 B1_1 Br2_1 115.3(2) 2_756 . ?
N1_1 N2_1 B1_1 143.0(2) . . ?
C1_4 P1_2 C1_3 102.87(15) . . ?
C1_4 P1_2 C1_2 103.32(14) . . ?
C1_3 P1_2 C1_2 102.18(9) . . ?
C1_3 P1_2 C1_14 99.52(13) . . ?
C1_2 P1_2 C1_14 100.73(14) . . ?
C1_4 P1_2 W1_1 116.43(13) . . ?
C1_3 P1_2 W1_1 122.09(5) . . ?
C1_2 P1_2 W1_1 107.62(7) . . ?
C1_14 P1_2 W1_1 121.34(10) . . ?
C2_2 C1_2 P1_2 107.86(16) . . ?
C2_2 C1_2 H1A_2 110.1 . . ?
P1_2 C1_2 H1A_2 110.1 . . ?
C2_2 C1_2 H1B_2 110.1 . . ?
P1_2 C1_2 H1B_2 110.1 . . ?
H1A_2 C1_2 H1B_2 108.4 . . ?
C1_5 P2_2 C1_6 105.24(11) . . ?
C1_5 P2_2 C2_2 103.69(11) . . ?
C1_6 P2_2 C2_2 99.15(11) . . ?
C1_5 P2_2 W1_1 116.29(8) . . ?
C1_6 P2_2 W1_1 119.97(8) . . ?
C2_2 P2_2 W1_1 110.05(8) . . ?
C1_2 C2_2 P2_2 110.57(16) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
P2_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
P2_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 108.1 . . ?
C1_7 P3_2 C1_8 100.67(11) . . ?
C1_7 P3_2 C3_2 104.20(12) . . ?
C1_8 P3_2 C3_2 99.30(12) . . ?
C1_7 P3_2 W1_1 116.78(8) . . ?
C1_8 P3_2 W1_1 123.84(8) . . ?
C3_2 P3_2 W1_1 109.27(8) . . ?
C4_2 C3_2 P3_2 111.65(16) . . ?
C4_2 C3_2 H3A_2 109.3 . . ?
P3_2 C3_2 H3A_2 109.3 . . ?
C4_2 C3_2 H3B_2 109.3 . . ?
P3_2 C3_2 H3B_2 109.3 . . ?
H3A_2 C3_2 H3B_2 108.0 . . ?
C1_110 P4_2 C4_2 98.8(5) . . ?
C1_110 P4_2 C1_9 107.4(6) . . ?
C4_2 P4_2 C1_9 104.18(11) . . ?
C4_2 P4_2 C1_10 106.4(4) . . ?
C1_9 P4_2 C1_10 99.3(5) . . ?
C1_110 P4_2 W1_1 114.9(6) . . ?
C4_2 P4_2 W1_1 106.16(9) . . ?
C1_9 P4_2 W1_1 122.21(8) . . ?
C1_10 P4_2 W1_1 117.1(6) . . ?
C3_2 C4_2 P4_2 110.18(17) . . ?
C3_2 C4_2 H4A_2 109.6 . . ?
P4_2 C4_2 H4A_2 109.6 . . ?
C3_2 C4_2 H4B_2 109.6 . . ?
P4_2 C4_2 H4B_2 109.6 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C6_3 C1_3 C2_3 120.0 . . ?
C6_3 C1_3 P1_2 118.95(8) . . ?
C2_3 C1_3 P1_2 120.84(8) . . ?
C3_3 C2_3 C1_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C1_3 C6_3 H6_3 120.0 . . ?
C2_4 C1_4 C6_4 116.7 . . ?
C2_4 C1_4 P1_2 124.10(19) . . ?
C6_4 C1_4 P1_2 119.21(19) . . ?
C3_4 C2_4 C1_4 121.4 . . ?
C3_4 C2_4 H2_4 119.3 . . ?
C1_4 C2_4 H2_4 119.3 . . ?
C4_4 C3_4 C2_4 120.5 . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 119.5 . . ?
C3_4 C4_4 H4_4 120.2 . . ?
C5_4 C4_4 H4_4 120.2 . . ?
C4_4 C5_4 C6_4 120.3 . . ?
C4_4 C5_4 H5_4 119.9 . . ?
C6_4 C5_4 H5_4 119.9 . . ?
C5_4 C6_4 C1_4 121.7 . . ?
C5_4 C6_4 H6_4 119.2 . . ?
C1_4 C6_4 H6_4 119.2 . . ?
C6_14 C1_14 C2_14 120.6 . . ?
C6_14 C1_14 P1_2 122.09(18) . . ?
C2_14 C1_14 P1_2 117.33(18) . . ?
C3_14 C2_14 C1_14 119.9 . . ?
C3_14 C2_14 H2_14 120.1 . . ?
C1_14 C2_14 H2_14 120.1 . . ?
C4_14 C3_14 C2_14 119.4 . . ?
C4_14 C3_14 H3_14 120.3 . . ?
C2_14 C3_14 H3_14 120.3 . . ?
C5_14 C4_14 C3_14 120.8 . . ?
C5_14 C4_14 H4_14 119.6 . . ?
C3_14 C4_14 H4_14 119.6 . . ?
C4_14 C5_14 C6_14 120.0 . . ?
C4_14 C5_14 H5_14 120.0 . . ?
C6_14 C5_14 H5_14 120.0 . . ?
C1_14 C6_14 C5_14 119.3 . . ?
C1_14 C6_14 H6_14 120.3 . . ?
C5_14 C6_14 H6_14 120.3 . . ?
C2_5 C1_5 C6_5 118.6(2) . . ?
C2_5 C1_5 P2_2 118.18(19) . . ?
C6_5 C1_5 P2_2 122.95(19) . . ?
C3_5 C2_5 C1_5 120.9(3) . . ?
C3_5 C2_5 H2_5 119.5 . . ?
C1_5 C2_5 H2_5 119.5 . . ?
C4_5 C3_5 C2_5 119.9(3) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C5_5 C4_5 C3_5 119.7(3) . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 120.5(3) . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C1_5 120.4(3) . . ?
C5_5 C6_5 H6_5 119.8 . . ?
C1_5 C6_5 H6_5 119.8 . . ?
C6_6 C1_6 C2_6 119.0(2) . . ?
C6_6 C1_6 P2_2 124.0(2) . . ?
C2_6 C1_6 P2_2 116.98(18) . . ?
C3_6 C2_6 C1_6 120.1(2) . . ?
C3_6 C2_6 H2_6 119.9 . . ?
C1_6 C2_6 H2_6 119.9 . . ?
C4_6 C3_6 C2_6 120.6(3) . . ?
C4_6 C3_6 H3_6 119.7 . . ?
C2_6 C3_6 H3_6 119.7 . . ?
C3_6 C4_6 C5_6 119.9(3) . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C4_6 C5_6 C6_6 120.1(3) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 C5_6 120.3(3) . . ?
C1_6 C6_6 H6_6 119.9 . . ?
C5_6 C6_6 H6_6 119.9 . . ?
C6_7 C1_7 C2_7 118.5(2) . . ?
C6_7 C1_7 P3_2 119.18(18) . . ?
C2_7 C1_7 P3_2 122.13(19) . . ?
C3_7 C2_7 C1_7 120.6(3) . . ?
C3_7 C2_7 H2_7 119.7 . . ?
C1_7 C2_7 H2_7 119.7 . . ?
C2_7 C3_7 C4_7 120.1(3) . . ?
C2_7 C3_7 H3_7 119.9 . . ?
C4_7 C3_7 H3_7 119.9 . . ?
C5_7 C4_7 C3_7 119.7(3) . . ?
C5_7 C4_7 H4_7 120.2 . . ?
C3_7 C4_7 H4_7 120.2 . . ?
C4_7 C5_7 C6_7 120.0(3) . . ?
C4_7 C5_7 H5_7 120.0 . . ?
C6_7 C5_7 H5_7 120.0 . . ?
C1_7 C6_7 C5_7 121.0(2) . . ?
C1_7 C6_7 H6_7 119.5 . . ?
C5_7 C6_7 H6_7 119.5 . . ?
C2_8 C1_8 C6_8 118.8(2) . . ?
C2_8 C1_8 P3_2 122.05(19) . . ?
C6_8 C1_8 P3_2 119.1(2) . . ?
C1_8 C2_8 C3_8 120.9(3) . . ?
C1_8 C2_8 H2_8 119.6 . . ?
C3_8 C2_8 H2_8 119.6 . . ?
C4_8 C3_8 C2_8 119.7(3) . . ?
C4_8 C3_8 H3_8 120.2 . . ?
C2_8 C3_8 H3_8 120.2 . . ?
C5_8 C4_8 C3_8 119.9(3) . . ?
C5_8 C4_8 H4_8 120.0 . . ?
C3_8 C4_8 H4_8 120.0 . . ?
C4_8 C5_8 C6_8 120.6(3) . . ?
C4_8 C5_8 H5_8 119.7 . . ?
C6_8 C5_8 H5_8 119.7 . . ?
C5_8 C6_8 C1_8 120.1(3) . . ?
C5_8 C6_8 H6_8 119.9 . . ?
C1_8 C6_8 H6_8 119.9 . . ?
C6_9 C1_9 C2_9 118.2(2) . . ?
C6_9 C1_9 P4_2 122.7(2) . . ?
C2_9 C1_9 P4_2 119.02(18) . . ?
C3_9 C2_9 C1_9 121.1(2) . . ?
C3_9 C2_9 H2_9 119.4 . . ?
C1_9 C2_9 H2_9 119.4 . . ?
C4_9 C3_9 C2_9 120.1(3) . . ?
C4_9 C3_9 H3_9 119.9 . . ?
C2_9 C3_9 H3_9 119.9 . . ?
C3_9 C4_9 C5_9 119.3(3) . . ?
C3_9 C4_9 H4_9 120.3 . . ?
C5_9 C4_9 H4_9 120.3 . . ?
C4_9 C5_9 C6_9 120.8(3) . . ?
C4_9 C5_9 H5_9 119.6 . . ?
C6_9 C5_9 H5_9 119.6 . . ?
C5_9 C6_9 C1_9 120.4(3) . . ?
C5_9 C6_9 H6_9 119.8 . . ?
C1_9 C6_9 H6_9 119.8 . . ?
C2_10 C1_10 C6_10 121.2(14) . . ?
C2_10 C1_10 P4_2 124.5(12) . . ?
C6_10 C1_10 P4_2 114.2(10) . . ?
C1_10 C2_10 C3_10 119.3(10) . . ?
C1_10 C2_10 H2_10 120.3 . . ?
C3_10 C2_10 H2_10 120.3 . . ?
C4_10 C3_10 C2_10 120.8(7) . . ?
C4_10 C3_10 H3_10 119.6 . . ?
C2_10 C3_10 H3_10 119.6 . . ?
C3_10 C4_10 C5_10 120.2(7) . . ?
C3_10 C4_10 H4_10 119.9 . . ?
C5_10 C4_10 H4_10 119.9 . . ?
C4_10 C5_10 C6_10 119.6(6) . . ?
C4_10 C5_10 H5_10 120.2 . . ?
C6_10 C5_10 H5_10 120.2 . . ?
C1_10 C6_10 C5_10 118.8(9) . . ?
C1_10 C6_10 H6_10 120.6 . . ?
C5_10 C6_10 H6_10 120.6 . . ?
C2_110 C1_110 C6_110 117.1(15) . . ?
C2_110 C1_110 P4_2 121.6(12) . . ?
C6_110 C1_110 P4_2 121.2(11) . . ?
C1_110 C2_110 C3_110 121.7(11) . . ?
C1_110 C2_110 H2_110 119.2 . . ?
C3_110 C2_110 H2_110 119.2 . . ?
C4_110 C3_110 C2_110 119.5(8) . . ?
C4_110 C3_110 H3_110 120.3 . . ?
C2_110 C3_110 H3_110 120.3 . . ?
C5_110 C4_110 C3_110 119.7(7) . . ?
C5_110 C4_110 H4_110 120.2 . . ?
C3_110 C4_110 H4_110 120.2 . . ?
C4_110 C5_110 C6_110 121.3(6) . . ?
C4_110 C5_110 H5_110 119.3 . . ?
C6_110 C5_110 H5_110 119.3 . . ?
C5_110 C6_110 C1_110 120.7(9) . . ?
C5_110 C6_110 H6_110 119.7 . . ?
C1_110 C6_110 H6_110 119.7 . . ?
C2_11 C1_11 C6_11 120.3(3) . . ?
C2_11 C1_11 H1_11 119.8 . . ?
C6_11 C1_11 H1_11 119.8 . . ?
C1_11 C2_11 C3_11 119.8(3) . . ?
C1_11 C2_11 H2_11 120.1 . . ?
C3_11 C2_11 H2_11 120.1 . . ?
C4_11 C3_11 C2_11 120.2(3) . . ?
C4_11 C3_11 H3_11 119.9 . . ?
C2_11 C3_11 H3_11 119.9 . . ?
C3_11 C4_11 C5_11 119.8(3) . . ?
C3_11 C4_11 H4_11 120.1 . . ?
C5_11 C4_11 H4_11 120.1 . . ?
C6_11 C5_11 C4_11 120.1(3) . . ?
C6_11 C5_11 H5_11 120.0 . . ?
C4_11 C5_11 H5_11 120.0 . . ?
C1_11 C6_11 C5_11 119.7(3) . . ?
C1_11 C6_11 H6_11 120.1 . . ?
C5_11 C6_11 H6_11 120.1 . . ?
C2_12 C1_12 C3_12 120.0(3) . 2_755 ?
C2_12 C1_12 H1_12 120.0 . . ?
C3_12 C1_12 H1_12 120.0 2_755 . ?
C3_12 C2_12 C1_12 119.7(3) . . ?
C3_12 C2_12 H2_12 120.2 . . ?
C1_12 C2_12 H2_12 120.2 . . ?
C2_12 C3_12 C1_12 120.3(3) . 2_755 ?
C2_12 C3_12 H3_12 119.8 . . ?
C1_12 C3_12 H3_12 119.8 2_755 . ?
C6_13 C1_13 C2_13 120.0 . . ?
C6_13 C1_13 H1_13 120.0 . . ?
C2_13 C1_13 H1_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C2_13 C3_13 C4_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C5_13 C4_13 C3_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C4_13 C5_13 C6_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C2_113 C1_113 C6_113 119.9 . . ?
C2_113 C1_113 H1_113 120.1 . . ?
C6_113 C1_113 H1_113 120.1 . . ?
C1_113 C2_113 C3_113 121.3 . . ?
C1_113 C2_113 H2_113 119.4 . . ?
C3_113 C2_113 H2_113 119.4 . . ?
C2_113 C3_113 C4_113 120.9 . . ?
C2_113 C3_113 H3_113 119.6 . . ?
C4_113 C3_113 H3_113 119.6 . . ?
C3_113 C4_113 C5_113 118.6 . . ?
C3_113 C4_113 H4_113 120.7 . . ?
C5_113 C4_113 H4_113 120.7 . . ?
C6_113 C5_113 C4_113 117.1 . . ?
C6_113 C5_113 H5_113 121.4 . . ?
C4_113 C5_113 H5_113 121.4 . . ?
C5_113 C6_113 C1_113 121.2 . . ?
C5_113 C6_113 H6_113 119.4 . . ?
C1_113 C6_113 H6_113 119.4 . . ?
C6_15 C1_15 C2_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C3_15 C2_15 C1_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C2_15 C3_15 C4_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C6_15 C5_15 C4_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C1_15 C6_15 C5_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C2_115 C1_115 C6_115 120.0 . . ?
C2_115 C1_115 H1_115 120.0 . . ?
C6_115 C1_115 H1_115 120.0 . . ?
C3_115 C2_115 C1_115 120.0 . . ?
C3_115 C2_115 H2_115 120.0 . . ?
C1_115 C2_115 H2_115 120.0 . . ?
C2_115 C3_115 C4_115 120.0 . . ?
C2_115 C3_115 H3_115 120.0 . . ?
C4_115 C3_115 H3_115 120.0 . . ?
C5_115 C4_115 C3_115 120.0 . . ?
C5_115 C4_115 H4_115 120.0 . . ?
C3_115 C4_115 H4_115 120.0 . . ?
C4_115 C5_115 C6_115 120.0 . . ?
C4_115 C5_115 H5_115 120.0 . . ?
C6_115 C5_115 H5_115 120.0 . . ?
C5_115 C6_115 C1_115 120.0 . . ?
C5_115 C6_115 H6_115 120.0 . . ?
C1_115 C6_115 H6_115 120.0 . . ?
C6_16 C1_16 C2_16 120.6(12) . . ?
C6_16 C1_16 H1_16 119.7 . . ?
C2_16 C1_16 H1_16 119.7 . . ?
C3_16 C2_16 C1_16 117.4(9) . . ?
C3_16 C2_16 H2_16 121.3 . . ?
C1_16 C2_16 H2_16 121.3 . . ?
C4_16 C3_16 C2_16 120.1(9) . . ?
C4_16 C3_16 H3_16 119.9 . . ?
C2_16 C3_16 H3_16 119.9 . . ?
C3_16 C4_16 C5_16 120.1(10) . . ?
C3_16 C4_16 H4_16 119.9 . . ?
C5_16 C4_16 H4_16 119.9 . . ?
C6_16 C5_16 C4_16 122.3(11) . . ?
C6_16 C5_16 H5_16 118.8 . . ?
C4_16 C5_16 H5_16 118.8 . . ?
C1_16 C6_16 C5_16 119.5(12) . . ?
C1_16 C6_16 H6_16 120.3 . . ?
C5_16 C6_16 H6_16 120.3 . . ?
C2_116 C1_116 C6_116 115.5(15) . . ?
C2_116 C1_116 H1_116 122.2 . . ?
C6_116 C1_116 H1_116 122.2 . . ?
C1_116 C2_116 C3_116 122.3(14) . . ?
C1_116 C2_116 H2_116 118.9 . . ?
C3_116 C2_116 H2_116 118.9 . . ?
C4_116 C3_116 C2_116 120.7(14) . . ?
C4_116 C3_116 H3_116 119.6 . . ?
C2_116 C3_116 H3_116 119.6 . . ?
C3_116 C4_116 C5_116 122.9(13) . . ?
C3_116 C4_116 H4_116 118.5 . . ?
C5_116 C4_116 H4_116 118.5 . . ?
C4_116 C5_116 C6_116 116.0(12) . . ?
C4_116 C5_116 H5_116 122.0 . . ?
C6_116 C5_116 H5_116 122.0 . . ?
C5_116 C6_116 C1_116 122.5(15) . . ?
C5_116 C6_116 H6_116 118.8 . . ?
C1_116 C6_116 H6_116 118.8 . . ?

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
B1_1 B1_1 N2_1 N1_1 -177.5(3) 2_756 . . . ?
Br2_1 B1_1 N2_1 N1_1 2.0(5) . . . . ?
C1_4 P1_2 C1_2 C2_2 73.3(2) . . . . ?
C1_3 P1_2 C1_2 C2_2 179.91(14) . . . . ?
C1_14 P1_2 C1_2 C2_2 77.61(19) . . . . ?
W1_1 P1_2 C1_2 C2_2 -50.39(16) . . . . ?
P1_2 C1_2 C2_2 P2_2 54.27(19) . . . . ?
C1_5 P2_2 C2_2 C1_2 90.94(18) . . . . ?
C1_6 P2_2 C2_2 C1_2 -160.80(17) . . . . ?
W1_1 P2_2 C2_2 C1_2 -34.11(18) . . . . ?
C1_7 P3_2 C3_2 C4_2 100.26(19) . . . . ?
C1_8 P3_2 C3_2 C4_2 -156.16(18) . . . . ?
W1_1 P3_2 C3_2 C4_2 -25.2(2) . . . . ?
P3_2 C3_2 C4_2 P4_2 49.8(2) . . . . ?
C1_110 P4_2 C4_2 C3_2 -170.3(6) . . . . ?
C1_9 P4_2 C4_2 C3_2 79.13(19) . . . . ?
C1_10 P4_2 C4_2 C3_2 -176.5(6) . . . . ?
W1_1 P4_2 C4_2 C3_2 -51.07(18) . . . . ?
C1_4 P1_2 C1_3 C6_3 -46.44(14) . . . . ?
C1_2 P1_2 C1_3 C6_3 -153.36(10) . . . . ?
C1_14 P1_2 C1_3 C6_3 -50.11(14) . . . . ?
W1_1 P1_2 C1_3 C6_3 86.58(9) . . . . ?
C1_4 P1_2 C1_3 C2_3 138.92(14) . . . . ?
C1_2 P1_2 C1_3 C2_3 31.99(12) . . . . ?
C1_14 P1_2 C1_3 C2_3 135.25(14) . . . . ?
W1_1 P1_2 C1_3 C2_3 -88.07(9) . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
P1_2 C1_3 C2_3 C3_3 174.59(11) . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
P1_2 C1_3 C6_3 C5_3 -174.69(11) . . . . ?
C1_3 P1_2 C1_4 C2_4 -81.0(3) . . . . ?
C1_2 P1_2 C1_4 C2_4 25.1(3) . . . . ?
W1_1 P1_2 C1_4 C2_4 142.8(2) . . . . ?
C1_3 P1_2 C1_4 C6_4 97.6(2) . . . . ?
C1_2 P1_2 C1_4 C6_4 -156.4(2) . . . . ?
W1_1 P1_2 C1_4 C6_4 -38.7(3) . . . . ?
C6_4 C1_4 C2_4 C3_4 -2.0 . . . . ?
P1_2 C1_4 C2_4 C3_4 176.6(3) . . . . ?
C1_4 C2_4 C3_4 C4_4 1.9 . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.9 . . . . ?
C3_4 C4_4 C5_4 C6_4 0.0 . . . . ?
C4_4 C5_4 C6_4 C1_4 0.0 . . . . ?
C2_4 C1_4 C6_4 C5_4 1.0 . . . . ?
P1_2 C1_4 C6_4 C5_4 -177.7(3) . . . . ?
C1_3 P1_2 C1_14 C6_14 134.8(2) . . . . ?
C1_2 P1_2 C1_14 C6_14 -120.8(3) . . . . ?
W1_1 P1_2 C1_14 C6_14 -2.3(3) . . . . ?
C1_3 P1_2 C1_14 C2_14 -46.9(2) . . . . ?
C1_2 P1_2 C1_14 C2_14 57.6(2) . . . . ?
W1_1 P1_2 C1_14 C2_14 176.00(18) . . . . ?
C6_14 C1_14 C2_14 C3_14 -0.7 . . . . ?
P1_2 C1_14 C2_14 C3_14 -179.0(3) . . . . ?
C1_14 C2_14 C3_14 C4_14 0.1 . . . . ?
C2_14 C3_14 C4_14 C5_14 -0.5 . . . . ?
C3_14 C4_14 C5_14 C6_14 1.4 . . . . ?
C2_14 C1_14 C6_14 C5_14 1.6 . . . . ?
P1_2 C1_14 C6_14 C5_14 179.9(3) . . . . ?
C4_14 C5_14 C6_14 C1_14 -2.0 . . . . ?
C1_6 P2_2 C1_5 C2_5 68.1(2) . . . . ?
C2_2 P2_2 C1_5 C2_5 171.8(2) . . . . ?
W1_1 P2_2 C1_5 C2_5 -67.3(2) . . . . ?
C1_6 P2_2 C1_5 C6_5 -118.4(2) . . . . ?
C2_2 P2_2 C1_5 C6_5 -14.8(2) . . . . ?
W1_1 P2_2 C1_5 C6_5 106.1(2) . . . . ?
C6_5 C1_5 C2_5 C3_5 -0.1(4) . . . . ?
P2_2 C1_5 C2_5 C3_5 173.7(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 -1.1(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 1.0(5) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.4(5) . . . . ?
C4_5 C5_5 C6_5 C1_5 -1.6(5) . . . . ?
C2_5 C1_5 C6_5 C5_5 1.4(4) . . . . ?
P2_2 C1_5 C6_5 C5_5 -172.0(2) . . . . ?
C1_5 P2_2 C1_6 C6_6 1.1(2) . . . . ?
C2_2 P2_2 C1_6 C6_6 -105.9(2) . . . . ?
W1_1 P2_2 C1_6 C6_6 134.51(19) . . . . ?
C1_5 P2_2 C1_6 C2_6 -179.38(18) . . . . ?
C2_2 P2_2 C1_6 C2_6 73.6(2) . . . . ?
W1_1 P2_2 C1_6 C2_6 -46.0(2) . . . . ?
C6_6 C1_6 C2_6 C3_6 -0.3(4) . . . . ?
P2_2 C1_6 C2_6 C3_6 -179.9(2) . . . . ?
C1_6 C2_6 C3_6 C4_6 0.6(4) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.1(4) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.5(4) . . . . ?
C2_6 C1_6 C6_6 C5_6 -0.3(4) . . . . ?
P2_2 C1_6 C6_6 C5_6 179.2(2) . . . . ?
C4_6 C5_6 C6_6 C1_6 0.7(4) . . . . ?
C1_8 P3_2 C1_7 C6_7 109.7(2) . . . . ?
C3_2 P3_2 C1_7 C6_7 -147.8(2) . . . . ?
W1_1 P3_2 C1_7 C6_7 -27.2(2) . . . . ?
C1_8 P3_2 C1_7 C2_7 -65.8(2) . . . . ?
C3_2 P3_2 C1_7 C2_7 36.7(2) . . . . ?
W1_1 P3_2 C1_7 C2_7 157.33(19) . . . . ?
C6_7 C1_7 C2_7 C3_7 -1.0(4) . . . . ?
P3_2 C1_7 C2_7 C3_7 174.5(2) . . . . ?
C1_7 C2_7 C3_7 C4_7 -0.2(5) . . . . ?
C2_7 C3_7 C4_7 C5_7 1.0(5) . . . . ?
C3_7 C4_7 C5_7 C6_7 -0.5(5) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.4(4) . . . . ?
P3_2 C1_7 C6_7 C5_7 -174.2(2) . . . . ?
C4_7 C5_7 C6_7 C1_7 -0.7(4) . . . . ?
C1_7 P3_2 C1_8 C2_8 -14.8(2) . . . . ?
C3_2 P3_2 C1_8 C2_8 -121.3(2) . . . . ?
W1_1 P3_2 C1_8 C2_8 117.87(19) . . . . ?
C1_7 P3_2 C1_8 C6_8 164.9(2) . . . . ?
C3_2 P3_2 C1_8 C6_8 58.4(2) . . . . ?
W1_1 P3_2 C1_8 C6_8 -62.4(2) . . . . ?
C6_8 C1_8 C2_8 C3_8 -1.8(4) . . . . ?
P3_2 C1_8 C2_8 C3_8 178.0(2) . . . . ?
C1_8 C2_8 C3_8 C4_8 0.1(4) . . . . ?
C2_8 C3_8 C4_8 C5_8 1.4(4) . . . . ?
C3_8 C4_8 C5_8 C6_8 -1.2(5) . . . . ?
C4_8 C5_8 C6_8 C1_8 -0.6(4) . . . . ?
C2_8 C1_8 C6_8 C5_8 2.0(4) . . . . ?
P3_2 C1_8 C6_8 C5_8 -177.7(2) . . . . ?
C1_110 P4_2 C1_9 C6_9 -96.9(6) . . . . ?
C4_2 P4_2 C1_9 C6_9 7.3(3) . . . . ?
C1_10 P4_2 C1_9 C6_9 -102.4(5) . . . . ?
W1_1 P4_2 C1_9 C6_9 127.1(2) . . . . ?
C1_110 P4_2 C1_9 C2_9 82.2(6) . . . . ?
C4_2 P4_2 C1_9 C2_9 -173.7(2) . . . . ?
C1_10 P4_2 C1_9 C2_9 76.6(5) . . . . ?
W1_1 P4_2 C1_9 C2_9 -53.8(2) . . . . ?
C6_9 C1_9 C2_9 C3_9 2.0(4) . . . . ?
P4_2 C1_9 C2_9 C3_9 -177.1(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 -2.6(4) . . . . ?
C2_9 C3_9 C4_9 C5_9 1.2(5) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.9(6) . . . . ?
C4_9 C5_9 C6_9 C1_9 -1.5(6) . . . . ?
C2_9 C1_9 C6_9 C5_9 0.1(5) . . . . ?
P4_2 C1_9 C6_9 C5_9 179.1(3) . . . . ?
C4_2 P4_2 C1_10 C2_10 -106.3(12) . . . . ?
C1_9 P4_2 C1_10 C2_10 1.5(14) . . . . ?
W1_1 P4_2 C1_10 C2_10 135.2(12) . . . . ?
C4_2 P4_2 C1_10 C6_10 76.9(11) . . . . ?
C1_9 P4_2 C1_10 C6_10 -175.2(9) . . . . ?
W1_1 P4_2 C1_10 C6_10 -41.5(11) . . . . ?
C6_10 C1_10 C2_10 C3_10 -0.3(18) . . . . ?
P4_2 C1_10 C2_10 C3_10 -176.8(8) . . . . ?
C1_10 C2_10 C3_10 C4_10 1.6(14) . . . . ?
C2_10 C3_10 C4_10 C5_10 -2.4(12) . . . . ?
C3_10 C4_10 C5_10 C6_10 1.9(12) . . . . ?
C2_10 C1_10 C6_10 C5_10 -0.2(18) . . . . ?
P4_2 C1_10 C6_10 C5_10 176.6(6) . . . . ?
C4_10 C5_10 C6_10 C1_10 -0.6(12) . . . . ?
C4_2 P4_2 C1_110 C2_110 -132.6(13) . . . . ?
C1_9 P4_2 C1_110 C2_110 -24.6(15) . . . . ?
W1_1 P4_2 C1_110 C2_110 114.9(13) . . . . ?
C4_2 P4_2 C1_110 C6_110 51.0(14) . . . . ?
C1_9 P4_2 C1_110 C6_110 159.0(11) . . . . ?
W1_1 P4_2 C1_110 C6_110 -61.4(14) . . . . ?
C6_110 C1_110 C2_110 C3_110 3(2) . . . . ?
P4_2 C1_110 C2_110 C3_110 -173.5(9) . . . . ?
C1_110 C2_110 C3_110 C4_110 -0.2(15) . . . . ?
C2_110 C3_110 C4_110 C5_110 -1.8(12) . . . . ?
C3_110 C4_110 C5_110 C6_110 0.9(11) . . . . ?
C4_110 C5_110 C6_110 C1_110 2.0(13) . . . . ?
C2_110 C1_110 C6_110 C5_110 -3.8(19) . . . . ?
P4_2 C1_110 C6_110 C5_110 172.7(8) . . . . ?
C6_11 C1_11 C2_11 C3_11 -1.8(5) . . . . ?
C1_11 C2_11 C3_11 C4_11 0.6(5) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.6(5) . . . . ?
C3_11 C4_11 C5_11 C6_11 -0.6(5) . . . . ?
C2_11 C1_11 C6_11 C5_11 1.7(5) . . . . ?
C4_11 C5_11 C6_11 C1_11 -0.5(5) . . . . ?
C3_12 C1_12 C2_12 C3_12 0.3(6) 2_755 . . . ?
C1_12 C2_12 C3_12 C1_12 -0.3(6) . . . 2_755 ?
C6_13 C1_13 C2_13 C3_13 0.0 . . . . ?
C1_13 C2_13 C3_13 C4_13 0.0 . . . . ?
C2_13 C3_13 C4_13 C5_13 0.0 . . . . ?
C3_13 C4_13 C5_13 C6_13 0.0 . . . . ?
C4_13 C5_13 C6_13 C1_13 0.0 . . . . ?
C2_13 C1_13 C6_13 C5_13 0.0 . . . . ?
C6_113 C1_113 C2_113 C3_113 1.5 . . . . ?
C1_113 C2_113 C3_113 C4_113 -7.3 . . . . ?
C2_113 C3_113 C4_113 C5_113 12.0 . . . . ?
C3_113 C4_113 C5_113 C6_113 -10.9 . . . . ?
C4_113 C5_113 C6_113 C1_113 5.5 . . . . ?
C2_113 C1_113 C6_113 C5_113 -0.8 . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?
C6_115 C1_115 C2_115 C3_115 0.0 . . . . ?
C1_115 C2_115 C3_115 C4_115 0.0 . . . . ?
C2_115 C3_115 C4_115 C5_115 0.0 . . . . ?
C3_115 C4_115 C5_115 C6_115 0.0 . . . . ?
C4_115 C5_115 C6_115 C1_115 0.0 . . . . ?
C2_115 C1_115 C6_115 C5_115 0.0 . . . . ?
C6_16 C1_16 C2_16 C3_16 0.3(14) . . . . ?
C1_16 C2_16 C3_16 C4_16 -0.2(11) . . . . ?
C2_16 C3_16 C4_16 C5_16 0.4(12) . . . . ?
C3_16 C4_16 C5_16 C6_16 -0.8(15) . . . . ?
C2_16 C1_16 C6_16 C5_16 -0.7(15) . . . . ?
C4_16 C5_16 C6_16 C1_16 0.9(15) . . . . ?
C6_116 C1_116 C2_116 C3_116 -0.9(18) . . . . ?
C1_116 C2_116 C3_116 C4_116 -0.4(19) . . . . ?
C2_116 C3_116 C4_116 C5_116 0.8(19) . . . . ?
C3_116 C4_116 C5_116 C6_116 0.2(16) . . . . ?
C4_116 C5_116 C6_116 C1_116 -1.6(15) . . . . ?
C2_116 C1_116 C6_116 C5_116 2.0(18) . . . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.074



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

data_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2173526'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-DMAP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H58 B2 Br4 N4 P4 W, 4.5 (C6 H6)'
_chemical_formula_sum            'C86 H85 B2 Br4 N4 P4 W'
_chemical_formula_weight         1823.56

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   10.363(3)
_cell_length_b                   18.694(4)
_cell_length_c                   21.331(7)
_cell_angle_alpha                104.964(5)
_cell_angle_beta                 93.977(8)
_cell_angle_gamma                96.840(7)
_cell_volume                     3942(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9538
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.60


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             1826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    3.621
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0950
1.00 1.00 1.00 0.0820
-1.00 0.00 -1.00 0.0860
1.00 0.00 1.00 0.0920
-1.00 1.00 -1.00 0.0750
1.00 -1.00 1.00 0.0980
-1.00 -1.00 0.00 0.0990
-1.00 -1.00 1.00 0.0990
1.00 1.00 -1.00 0.0790
-1.00 0.00 1.00 0.0900
1.00 -1.00 -1.00 0.1080
-1.00 1.00 1.00 0.0750
0.00 1.00 0.00 0.0410
0.00 -1.00 0.00 0.0800
0.00 -1.00 -1.00 0.0610
0.00 1.00 1.00 0.0460
0.00 0.00 1.00 0.0660
0.00 0.00 -1.00 0.0360
0.00 -1.00 1.00 0.1110
0.00 1.00 -1.00 0.0240

_exptl_absorpt_special_details   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            144783
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         29.651
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22202
_reflns_number_gt                18947
_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       'BIS 6.2.14 / APEX3 ver. 2018.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

One benzene molecule was modelled as twofold disordered in a 61:39 ratio.
ADPs within the disorder were restrained with SIMU and ISOR 0.01 and the rings idealized with AFIX 66.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+12.1351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22202
_refine_ls_number_parameters     943
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_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
Br1_1 Br 0.30136(3) 0.34237(2) 0.10694(2) 0.01511(6) Uani 1 1 d . . . . .
W1_1 W 0.32829(2) 0.28077(2) 0.20460(2) 0.00980(3) Uani 1 1 d . . . . .
N1_1 N 0.3500(2) 0.24051(13) 0.27191(12) 0.0127(5) Uani 1 1 d . . . . .
N2_1 N 0.3752(3) 0.20959(15) 0.31634(13) 0.0166(5) Uani 1 1 d . . . . .
B1_1 B 0.3265(4) 0.1969(2) 0.37130(18) 0.0183(7) Uani 1 1 d . . . . .
Br2_1 Br 0.16025(4) 0.23467(2) 0.39941(2) 0.02609(8) Uani 1 1 d . . . . .
B2_1 B 0.4016(4) 0.1517(2) 0.42016(19) 0.0230(8) Uani 1 1 d . . . . .
Br3_1 Br 0.48632(4) 0.22898(2) 0.50436(2) 0.03383(9) Uani 1 1 d . . . . .
Br4_1 Br 0.55123(4) 0.10163(2) 0.37605(2) 0.03152(8) Uani 1 1 d . . . . .
N3_2 N 0.3146(3) 0.08735(17) 0.43917(15) 0.0253(6) Uani 1 1 d . . . . .
C2_2 C 0.3547(4) 0.0572(2) 0.48727(19) 0.0295(8) Uani 1 1 d . . . . .
H2_2 H 0.436017 0.078450 0.512390 0.035 Uiso 1 1 calc R U . . .
C3_2 C 0.2845(4) -0.0019(2) 0.5014(2) 0.0347(9) Uani 1 1 d . . . . .
H3_2 H 0.317381 -0.020695 0.535742 0.042 Uiso 1 1 calc R U . . .
C4_2 C 0.1624(4) -0.0355(2) 0.4652(2) 0.0329(9) Uani 1 1 d . . . . .
C5_2 C 0.1248(4) -0.0056(2) 0.4133(2) 0.0333(9) Uani 1 1 d . . . . .
H5_2 H 0.046364 -0.027226 0.385732 0.040 Uiso 1 1 calc R U . . .
C6_2 C 0.2008(4) 0.0541(2) 0.40269(19) 0.0315(8) Uani 1 1 d . . . . .
H6_2 H 0.172214 0.073422 0.367863 0.038 Uiso 1 1 calc R U . . .
N4_2 N 0.0869(4) -0.0918(2) 0.4796(2) 0.0418(9) Uani 1 1 d . . . . .
C8_2 C 0.1293(5) -0.1221(3) 0.5325(3) 0.0528(14) Uani 1 1 d . . . . .
H8A_2 H 0.201717 -0.150230 0.520152 0.079 Uiso 1 1 calc R U . . .
H8B_2 H 0.056367 -0.155379 0.541188 0.079 Uiso 1 1 calc R U . . .
H8C_2 H 0.158329 -0.081016 0.571794 0.079 Uiso 1 1 calc R U . . .
C9_2 C -0.0327(5) -0.1295(3) 0.4377(3) 0.0470(12) Uani 1 1 d . . . . .
H9A_2 H -0.087615 -0.092284 0.431365 0.070 Uiso 1 1 calc R U . . .
H9B_2 H -0.080500 -0.164181 0.458363 0.070 Uiso 1 1 calc R U . . .
H9C_2 H -0.009851 -0.157466 0.395337 0.070 Uiso 1 1 calc R U . . .
P1_3 P 0.25742(7) 0.39625(4) 0.27160(4) 0.01351(14) Uani 1 1 d . . . . .
C2_3 C 0.0797(3) 0.39054(17) 0.24987(16) 0.0168(6) Uani 1 1 d . . . . .
H2A_3 H 0.044259 0.429610 0.282068 0.020 Uiso 1 1 calc R U . . .
H2B_3 H 0.063944 0.399339 0.206343 0.020 Uiso 1 1 calc R U . . .
C3_3 C 0.0108(3) 0.31358(18) 0.24908(16) 0.0182(6) Uani 1 1 d . . . . .
H3A_3 H -0.082420 0.308626 0.232601 0.022 Uiso 1 1 calc R U . . .
H3B_3 H 0.015259 0.307885 0.294022 0.022 Uiso 1 1 calc R U . . .
P2_3 P 0.08897(7) 0.23927(4) 0.19614(4) 0.01278(14) Uani 1 1 d . . . . .
C1_4 C 0.2775(3) 0.40699(16) 0.35887(15) 0.0167(6) Uani 1 1 d . . . . .
C2_4 C 0.1849(3) 0.43598(19) 0.39963(17) 0.0227(7) Uani 1 1 d . . . . .
H2_4 H 0.105195 0.446054 0.381227 0.027 Uiso 1 1 calc R U . . .
C3_4 C 0.2094(4) 0.4499(2) 0.46657(18) 0.0293(8) Uani 1 1 d . . . . .
H3_4 H 0.145593 0.468743 0.493850 0.035 Uiso 1 1 calc R U . . .
C4_4 C 0.3258(4) 0.4368(2) 0.49412(17) 0.0296(8) Uani 1 1 d . . . . .
H4_4 H 0.342984 0.447994 0.540204 0.036 Uiso 1 1 calc R U . . .
C5_4 C 0.4179(4) 0.4072(2) 0.45434(17) 0.0255(7) Uani 1 1 d . . . . .
H5_4 H 0.497494 0.397471 0.473204 0.031 Uiso 1 1 calc R U . . .
C6_4 C 0.3934(3) 0.39172(18) 0.38697(16) 0.0202(6) Uani 1 1 d . . . . .
H6_4 H 0.455733 0.370651 0.359845 0.024 Uiso 1 1 calc R U . . .
C1_5 C 0.3109(3) 0.49245(17) 0.26920(16) 0.0165(6) Uani 1 1 d . . . . .
C2_5 C 0.2709(3) 0.51820(18) 0.21604(16) 0.0204(6) Uani 1 1 d . . . . .
H2_5 H 0.215513 0.485106 0.180376 0.024 Uiso 1 1 calc R U . . .
C3_5 C 0.3107(4) 0.5914(2) 0.21436(18) 0.0266(7) Uani 1 1 d . . . . .
H3_5 H 0.282983 0.607750 0.177667 0.032 Uiso 1 1 calc R U . . .
C4_5 C 0.3907(4) 0.6403(2) 0.26625(19) 0.0294(8) Uani 1 1 d . . . . .
H4_5 H 0.418151 0.690257 0.265166 0.035 Uiso 1 1 calc R U . . .
C5_5 C 0.4305(4) 0.6162(2) 0.3197(2) 0.0298(8) Uani 1 1 d . . . . .
H5_5 H 0.484334 0.649953 0.355602 0.036 Uiso 1 1 calc R U . . .
C6_5 C 0.3921(3) 0.54279(19) 0.32121(17) 0.0228(7) Uani 1 1 d . . . . .
H6_5 H 0.421174 0.526610 0.357797 0.027 Uiso 1 1 calc R U . . .
C1_6 C 0.0379(3) 0.15946(17) 0.22755(15) 0.0164(6) Uani 1 1 d . . . . .
C2_6 C 0.1141(3) 0.10201(18) 0.22057(16) 0.0193(6) Uani 1 1 d . . . . .
H2_6 H 0.194144 0.105969 0.201701 0.023 Uiso 1 1 calc R U . . .
C3_6 C 0.0739(4) 0.03877(19) 0.24104(18) 0.0249(7) Uani 1 1 d . . . . .
H3_6 H 0.126662 -0.000115 0.236307 0.030 Uiso 1 1 calc R U . . .
C4_6 C -0.0430(4) 0.0324(2) 0.26830(18) 0.0296(8) Uani 1 1 d . . . . .
H4_6 H -0.070558 -0.010918 0.281989 0.036 Uiso 1 1 calc R U . . .
C5_6 C -0.1198(4) 0.0893(2) 0.27562(18) 0.0276(8) Uani 1 1 d . . . . .
H5_6 H -0.199818 0.084998 0.294489 0.033 Uiso 1 1 calc R U . . .
C6_6 C -0.0798(3) 0.1526(2) 0.25534(17) 0.0229(7) Uani 1 1 d . . . . .
H6_6 H -0.132665 0.191511 0.260383 0.028 Uiso 1 1 calc R U . . .
C1_7 C -0.0161(3) 0.21364(17) 0.11830(15) 0.0155(6) Uani 1 1 d . . . . .
C2_7 C -0.0923(3) 0.14369(18) 0.09477(16) 0.0178(6) Uani 1 1 d . . . . .
H2_7 H -0.090922 0.108269 0.119626 0.021 Uiso 1 1 calc R U . . .
C3_7 C -0.1703(3) 0.12492(19) 0.03562(16) 0.0215(7) Uani 1 1 d . . . . .
H3_7 H -0.221540 0.077006 0.020412 0.026 Uiso 1 1 calc R U . . .
C4_7 C -0.1733(3) 0.1761(2) -0.00130(17) 0.0240(7) Uani 1 1 d . . . . .
H4_7 H -0.226720 0.163429 -0.041709 0.029 Uiso 1 1 calc R U . . .
C5_7 C -0.0977(3) 0.2458(2) 0.02140(18) 0.0249(7) Uani 1 1 d . . . . .
H5_7 H -0.099345 0.280917 -0.003750 0.030 Uiso 1 1 calc R U . . .
C6_7 C -0.0196(3) 0.26475(19) 0.08053(16) 0.0197(6) Uani 1 1 d . . . . .
H6_7 H 0.031730 0.312658 0.095455 0.024 Uiso 1 1 calc R U . . .
P3_8 P 0.57031(7) 0.31926(4) 0.20866(4) 0.01161(14) Uani 1 1 d . . . . .
C2_8 C 0.6371(3) 0.23807(17) 0.15914(15) 0.0149(6) Uani 1 1 d . . . . .
H2A_8 H 0.727886 0.253407 0.151065 0.018 Uiso 1 1 calc R U . . .
H2B_8 H 0.637680 0.198578 0.182358 0.018 Uiso 1 1 calc R U . . .
C3_8 C 0.5499(3) 0.20878(17) 0.09466(14) 0.0147(6) Uani 1 1 d . . . . .
H3A_8 H 0.584300 0.166375 0.065794 0.018 Uiso 1 1 calc R U . . .
H3B_8 H 0.546793 0.248755 0.072121 0.018 Uiso 1 1 calc R U . . .
P4_8 P 0.38490(7) 0.17788(4) 0.11418(4) 0.01131(13) Uani 1 1 d . . . . .
C1_9 C 0.6398(3) 0.39565(17) 0.17645(15) 0.0146(6) Uani 1 1 d . . . . .
C2_9 C 0.7558(3) 0.39423(19) 0.14627(16) 0.0200(6) Uani 1 1 d . . . . .
H2_9 H 0.797623 0.350693 0.138861 0.024 Uiso 1 1 calc R U . . .
C3_9 C 0.8101(3) 0.4557(2) 0.12711(18) 0.0237(7) Uani 1 1 d . . . . .
H3_9 H 0.888893 0.454035 0.106838 0.028 Uiso 1 1 calc R U . . .
C4_9 C 0.7501(4) 0.5196(2) 0.13738(18) 0.0255(7) Uani 1 1 d . . . . .
H4_9 H 0.786956 0.561507 0.123884 0.031 Uiso 1 1 calc R U . . .
C5_9 C 0.6360(4) 0.5218(2) 0.1675(2) 0.0281(8) Uani 1 1 d . . . . .
H5_9 H 0.595085 0.565674 0.175414 0.034 Uiso 1 1 calc R U . . .
C6_9 C 0.5808(3) 0.45986(19) 0.18627(18) 0.0223(7) Uani 1 1 d . . . . .
H6_9 H 0.501571 0.461672 0.206106 0.027 Uiso 1 1 calc R U . . .
C1_10 C 0.6689(3) 0.33932(17) 0.28745(14) 0.0137(5) Uani 1 1 d . . . . .
C2_10 C 0.6714(3) 0.28365(19) 0.32035(16) 0.0188(6) Uani 1 1 d . . . . .
H2_10 H 0.622573 0.235540 0.301694 0.023 Uiso 1 1 calc R U . . .
C3_10 C 0.7461(4) 0.2989(2) 0.38083(17) 0.0259(7) Uani 1 1 d . . . . .
H3_10 H 0.747463 0.261136 0.403207 0.031 Uiso 1 1 calc R U . . .
C4_10 C 0.8177(4) 0.3688(2) 0.40808(17) 0.0265(7) Uani 1 1 d . . . . .
H4_10 H 0.869365 0.378779 0.448761 0.032 Uiso 1 1 calc R U . . .
C5_10 C 0.8140(3) 0.4243(2) 0.37587(16) 0.0219(7) Uani 1 1 d . . . . .
H5_10 H 0.862218 0.472542 0.394921 0.026 Uiso 1 1 calc R U . . .
C6_10 C 0.7406(3) 0.40999(18) 0.31629(15) 0.0173(6) Uani 1 1 d . . . . .
H6_10 H 0.738705 0.448434 0.294692 0.021 Uiso 1 1 calc R U . . .
C1_11 C 0.2881(3) 0.14803(16) 0.03443(14) 0.0131(5) Uani 1 1 d . . . . .
C2_11 C 0.3233(3) 0.17515(18) -0.01793(16) 0.0188(6) Uani 1 1 d . . . . .
H2_11 H 0.397339 0.212263 -0.012281 0.023 Uiso 1 1 calc R U . . .
C3_11 C 0.2502(4) 0.1480(2) -0.07831(16) 0.0247(7) Uani 1 1 d . . . . .
H3_11 H 0.275068 0.166575 -0.113817 0.030 Uiso 1 1 calc R U . . .
C4_11 C 0.1412(3) 0.0941(2) -0.08752(16) 0.0239(7) Uani 1 1 d . . . . .
H4_11 H 0.092727 0.075103 -0.129230 0.029 Uiso 1 1 calc R U . . .
C5_11 C 0.1038(3) 0.06834(19) -0.03523(16) 0.0207(6) Uani 1 1 d . . . . .
H5_11 H 0.028460 0.032060 -0.040855 0.025 Uiso 1 1 calc R U . . .
C6_11 C 0.1762(3) 0.09546(18) 0.02540(15) 0.0170(6) Uani 1 1 d . . . . .
H6_11 H 0.149215 0.078014 0.061156 0.020 Uiso 1 1 calc R U . . .
C1_12 C 0.4147(3) 0.08752(16) 0.12739(15) 0.0129(5) Uani 1 1 d . . . . .
C2_12 C 0.4229(3) 0.02633(17) 0.07445(15) 0.0174(6) Uani 1 1 d . . . . .
H2_12 H 0.406968 0.030651 0.031269 0.021 Uiso 1 1 calc R U . . .
C3_12 C 0.4539(3) -0.04044(18) 0.08403(17) 0.0207(6) Uani 1 1 d . . . . .
H3_12 H 0.459770 -0.081244 0.047549 0.025 Uiso 1 1 calc R U . . .
C4_12 C 0.4762(4) -0.04782(19) 0.14675(18) 0.0240(7) Uani 1 1 d . . . . .
H4_12 H 0.496347 -0.093755 0.153413 0.029 Uiso 1 1 calc R U . . .
C5_12 C 0.4690(4) 0.01224(19) 0.19954(17) 0.0236(7) Uani 1 1 d . . . . .
H5_12 H 0.484520 0.007282 0.242536 0.028 Uiso 1 1 calc R U . . .
C6_12 C 0.4393(3) 0.07995(18) 0.19057(16) 0.0186(6) Uani 1 1 d . . . . .
H6_12 H 0.435718 0.120920 0.227288 0.022 Uiso 1 1 calc R U . . .
C1_13 C -0.2265(4) -0.1554(2) 0.2628(2) 0.0330(8) Uani 1 1 d . . . . .
H1_13 H -0.159596 -0.152837 0.234852 0.040 Uiso 1 1 calc R U . . .
C2_13 C -0.3137(4) -0.1039(2) 0.2706(2) 0.0337(9) Uani 1 1 d . . . . .
H2_13 H -0.306778 -0.066071 0.248098 0.040 Uiso 1 1 calc R U . . .
C3_13 C -0.4105(4) -0.1077(2) 0.3111(2) 0.0327(8) Uani 1 1 d . . . . .
H3_13 H -0.470648 -0.072575 0.316510 0.039 Uiso 1 1 calc R U . . .
C4_13 C -0.4203(4) -0.1626(2) 0.3440(2) 0.0339(9) Uani 1 1 d . . . . .
H4_13 H -0.487998 -0.165697 0.371392 0.041 Uiso 1 1 calc R U . . .
C5_13 C -0.3313(4) -0.2129(2) 0.3368(2) 0.0332(9) Uani 1 1 d . . . . .
H5_13 H -0.335932 -0.249605 0.360438 0.040 Uiso 1 1 calc R U . . .
C6_13 C -0.2359(4) -0.2099(2) 0.2952(2) 0.0326(8) Uani 1 1 d . . . . .
H6_13 H -0.176781 -0.245620 0.289015 0.039 Uiso 1 1 calc R U . . .
C1_14 C 0.4121(4) 0.3619(2) -0.0548(2) 0.0343(9) Uani 1 1 d . . . . .
H1_14 H 0.342830 0.388982 -0.040499 0.041 Uiso 1 1 calc R U . . .
C2_14 C 0.5262(4) 0.3716(2) -0.01411(19) 0.0309(8) Uani 1 1 d . . . . .
H2_14 H 0.535377 0.405305 0.028257 0.037 Uiso 1 1 calc R U . . .
C3_14 C 0.6267(4) 0.3324(2) -0.0350(2) 0.0328(8) Uani 1 1 d . . . . .
H3_14 H 0.705126 0.339295 -0.006987 0.039 Uiso 1 1 calc R U . . .
C4_14 C 0.6143(4) 0.2832(2) -0.0965(2) 0.0363(9) Uani 1 1 d . . . . .
H4_14 H 0.684159 0.256558 -0.110636 0.044 Uiso 1 1 calc R U . . .
C5_14 C 0.4998(4) 0.2727(2) -0.1375(2) 0.0326(9) Uani 1 1 d . . . . .
H5_14 H 0.490457 0.238517 -0.179672 0.039 Uiso 1 1 calc R U . . .
C6_14 C 0.3990(4) 0.3125(2) -0.1164(2) 0.0337(9) Uani 1 1 d . . . . .
H6_14 H 0.320568 0.305909 -0.144387 0.040 Uiso 1 1 calc R U . . .
C1_15 C 0.2057(9) 0.8179(7) 0.2784(4) 0.0511(18) Uani 0.61(3) 1 d G U P A 1
H1_15 H 0.262325 0.834284 0.317852 0.061 Uiso 0.61(3) 1 calc R U P A 1
C2_15 C 0.2085(10) 0.8605(4) 0.2332(5) 0.0489(18) Uani 0.61(3) 1 d G U P A 1
H2_15 H 0.267120 0.905906 0.242054 0.059 Uiso 0.61(3) 1 calc R U P A 1
C3_15 C 0.1251(11) 0.8363(6) 0.1751(4) 0.0459(18) Uani 0.61(3) 1 d G U P A 1
H3_15 H 0.127015 0.865285 0.144440 0.055 Uiso 0.61(3) 1 calc R U P A 1
C4_15 C 0.0388(8) 0.7695(7) 0.1621(5) 0.050(2) Uani 0.61(3) 1 d G U P A 1
H4_15 H -0.017882 0.753046 0.122611 0.059 Uiso 0.61(3) 1 calc R U P A 1
C5_15 C 0.0359(8) 0.7268(4) 0.2072(8) 0.049(2) Uani 0.61(3) 1 d G U P A 1
H5_15 H -0.022677 0.681421 0.198404 0.059 Uiso 0.61(3) 1 calc R U P A 1
C6_15 C 0.1194(10) 0.7510(6) 0.2654(7) 0.0506(19) Uani 0.61(3) 1 d G U P A 1
H6_15 H 0.117412 0.722047 0.296030 0.061 Uiso 0.61(3) 1 calc R U P A 1
C1_115 C 0.1983(16) 0.7968(12) 0.2724(7) 0.055(2) Uani 0.39(3) 1 d G U P A 2
H1_115 H 0.247092 0.799926 0.312628 0.066 Uiso 0.39(3) 1 calc R U P A 2
C2_115 C 0.2230(15) 0.8535(8) 0.2410(9) 0.051(2) Uani 0.39(3) 1 d G U P A 2
H2_115 H 0.288638 0.895010 0.259969 0.061 Uiso 0.39(3) 1 calc R U P A 2
C3_115 C 0.1510(18) 0.8489(8) 0.1818(8) 0.050(2) Uani 0.39(3) 1 d G U P A 2
H3_115 H 0.167824 0.887373 0.160497 0.060 Uiso 0.39(3) 1 calc R U P A 2
C4_115 C 0.0543(15) 0.7877(10) 0.1539(6) 0.046(2) Uani 0.39(3) 1 d G U P A 2
H4_115 H 0.005505 0.784641 0.113678 0.055 Uiso 0.39(3) 1 calc R U P A 2
C5_115 C 0.0296(12) 0.7311(6) 0.1853(10) 0.047(2) Uani 0.39(3) 1 d G U P A 2
H5_115 H -0.036037 0.689558 0.166330 0.057 Uiso 0.39(3) 1 calc R U P A 2
C6_115 C 0.1016(17) 0.7356(9) 0.2445(11) 0.048(2) Uani 0.39(3) 1 d G U P A 2
H6_115 H 0.084765 0.697196 0.265803 0.058 Uiso 0.39(3) 1 calc R U P A 2
C1_16 C 0.8830(4) 0.5014(2) -0.03543(19) 0.0314(8) Uani 1 1 d . . . . .
H1_16 H 0.802918 0.502227 -0.059643 0.038 Uiso 1 1 calc R U . . .
C2_16 C 0.9382(4) 0.4356(2) -0.0450(2) 0.0334(9) Uani 1 1 d . . . . .
H2_16 H 0.896007 0.391370 -0.075975 0.040 Uiso 1 1 calc R U . . .
C3_16 C 1.0549(4) 0.4344(2) -0.0094(2) 0.0317(8) Uani 1 1 d . . . . .
H3_16 H 1.092134 0.389373 -0.015944 0.038 Uiso 1 1 calc R U . . .
C1_17 C 0.0685(5) 0.4104(2) 0.6872(2) 0.0358(9) Uani 1 1 d . . . . .
H1_17 H 0.083837 0.437207 0.731999 0.043 Uiso 1 1 calc R U . . .
C2_17 C 0.1701(4) 0.3824(2) 0.6545(2) 0.0393(10) Uani 1 1 d . . . . .
H2_17 H 0.255419 0.389974 0.676653 0.047 Uiso 1 1 calc R U . . .
C3_17 C 0.1465(5) 0.3432(3) 0.5893(2) 0.0418(11) Uani 1 1 d . . . . .
H3_17 H 0.215471 0.323268 0.566631 0.050 Uiso 1 1 calc R U . . .
C4_17 C 0.0235(5) 0.3331(3) 0.5576(2) 0.0429(11) Uani 1 1 d . . . . .
H4_17 H 0.008069 0.306603 0.512745 0.051 Uiso 1 1 calc R U . . .
C5_17 C -0.0777(5) 0.3607(3) 0.5895(2) 0.0390(10) Uani 1 1 d . . . . .
H5_17 H -0.162603 0.353293 0.567000 0.047 Uiso 1 1 calc R U . . .
C6_17 C -0.0552(4) 0.3994(2) 0.6546(2) 0.0347(9) Uani 1 1 d . . . . .
H6_17 H -0.124971 0.418516 0.677110 0.042 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
Br1_1 W1_1 2.6417(7) . ?
W1_1 N1_1 1.798(3) . ?
W1_1 P1_3 2.4844(9) . ?
W1_1 P2_3 2.4885(11) . ?
W1_1 P4_8 2.5048(9) . ?
W1_1 P3_8 2.5147(11) . ?
N1_1 N2_1 1.259(4) . ?
N2_1 B1_1 1.372(4) . ?
B1_1 B2_1 1.704(5) . ?
B1_1 Br2_1 2.011(4) . ?
B2_1 N3_2 1.570(5) . ?
B2_1 Br3_1 2.055(4) . ?
B2_1 Br4_1 2.064(4) . ?
N3_2 C6_2 1.353(5) . ?
N3_2 C2_2 1.356(5) . ?
C2_2 C3_2 1.361(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.421(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 N4_2 1.348(5) . ?
C4_2 C5_2 1.415(5) . ?
C5_2 C6_2 1.366(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
N4_2 C8_2 1.451(5) . ?
N4_2 C9_2 1.464(5) . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
P1_3 C1_4 1.814(3) . ?
P1_3 C1_5 1.832(3) . ?
P1_3 C2_3 1.851(3) . ?
C2_3 C3_3 1.524(4) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 P2_3 1.856(3) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
P2_3 C1_6 1.826(3) . ?
P2_3 C1_7 1.840(3) . ?
C1_4 C6_4 1.397(5) . ?
C1_4 C2_4 1.402(4) . ?
C2_4 C3_4 1.383(5) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.382(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.390(5) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.390(5) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C1_5 C2_5 1.398(5) . ?
C1_5 C6_5 1.403(5) . ?
C2_5 C3_5 1.391(5) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.385(5) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.386(6) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.391(5) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C2_6 1.391(5) . ?
C1_6 C6_6 1.399(4) . ?
C2_6 C3_6 1.391(5) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.385(5) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.386(6) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.391(5) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C2_7 1.395(4) . ?
C1_7 C6_7 1.402(5) . ?
C2_7 C3_7 1.389(4) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.388(5) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.388(5) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.389(5) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
P3_8 C1_10 1.832(3) . ?
P3_8 C1_9 1.833(3) . ?
P3_8 C2_8 1.850(3) . ?
C2_8 C3_8 1.526(4) . ?
C2_8 H2A_8 0.9900 . ?
C2_8 H2B_8 0.9900 . ?
C3_8 P4_8 1.849(3) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
P4_8 C1_11 1.831(3) . ?
P4_8 C1_12 1.840(3) . ?
C1_9 C6_9 1.386(4) . ?
C1_9 C2_9 1.402(4) . ?
C2_9 C3_9 1.388(5) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.386(5) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.385(5) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.393(5) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C2_10 1.399(4) . ?
C1_10 C6_10 1.399(4) . ?
C2_10 C3_10 1.401(5) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.383(5) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.388(5) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.381(4) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.393(4) . ?
C1_11 C6_11 1.396(4) . ?
C2_11 C3_11 1.388(5) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.387(5) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.386(5) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.389(4) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C2_12 1.400(4) . ?
C1_12 C6_12 1.400(4) . ?
C2_12 C3_12 1.386(4) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.387(5) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.383(5) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.394(4) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C6_13 1.369(6) . ?
C1_13 C2_13 1.385(6) . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.375(6) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.382(6) . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.382(6) . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.379(6) . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_14 C2_14 1.382(6) . ?
C1_14 C6_14 1.384(6) . ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.378(6) . ?
C2_14 H2_14 0.9500 . ?
C3_14 C4_14 1.381(6) . ?
C3_14 H3_14 0.9500 . ?
C4_14 C5_14 1.387(6) . ?
C4_14 H4_14 0.9500 . ?
C5_14 C6_14 1.388(6) . ?
C5_14 H5_14 0.9500 . ?
C6_14 H6_14 0.9500 . ?
C1_15 C6_15 1.4000 . ?
C1_15 C2_15 1.4001 . ?
C1_15 H1_15 0.9500 . ?
C2_15 C3_15 1.3999 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.4000 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.4000 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.4000 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C1_115 C6_115 1.4000 . ?
C1_115 C2_115 1.4001 . ?
C1_115 H1_115 0.9500 . ?
C2_115 C3_115 1.4000 . ?
C2_115 H2_115 0.9500 . ?
C3_115 C4_115 1.4000 . ?
C3_115 H3_115 0.9500 . ?
C4_115 C5_115 1.4000 . ?
C4_115 H4_115 0.9500 . ?
C5_115 C6_115 1.4000 . ?
C5_115 H5_115 0.9500 . ?
C6_115 H6_115 0.9500 . ?
C1_16 C3_16 1.380(6) 2_765 ?
C1_16 C2_16 1.393(6) . ?
C1_16 H1_16 0.9500 . ?
C2_16 C3_16 1.388(6) . ?
C2_16 H2_16 0.9500 . ?
C3_16 H3_16 0.9500 . ?
C1_17 C6_17 1.382(6) . ?
C1_17 C2_17 1.383(6) . ?
C1_17 H1_17 0.9500 . ?
C2_17 C3_17 1.383(7) . ?
C2_17 H2_17 0.9500 . ?
C3_17 C4_17 1.370(7) . ?
C3_17 H3_17 0.9500 . ?
C4_17 C5_17 1.369(6) . ?
C4_17 H4_17 0.9500 . ?
C5_17 C6_17 1.379(6) . ?
C5_17 H5_17 0.9500 . ?
C6_17 H6_17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 W1_1 P1_3 94.29(8) . . ?
N1_1 W1_1 P2_3 89.15(8) . . ?
P1_3 W1_1 P2_3 79.92(3) . . ?
N1_1 W1_1 P4_8 99.91(8) . . ?
P1_3 W1_1 P4_8 165.71(3) . . ?
P2_3 W1_1 P4_8 98.57(3) . . ?
N1_1 W1_1 P3_8 91.86(8) . . ?
P1_3 W1_1 P3_8 102.05(3) . . ?
P2_3 W1_1 P3_8 177.70(3) . . ?
P4_8 W1_1 P3_8 79.22(3) . . ?
N1_1 W1_1 Br1_1 178.60(8) . . ?
P1_3 W1_1 Br1_1 85.24(3) . . ?
P2_3 W1_1 Br1_1 92.06(2) . . ?
P4_8 W1_1 Br1_1 80.60(3) . . ?
P3_8 W1_1 Br1_1 86.95(2) . . ?
N2_1 N1_1 W1_1 174.0(2) . . ?
N1_1 N2_1 B1_1 140.6(3) . . ?
N2_1 B1_1 B2_1 123.6(3) . . ?
N2_1 B1_1 Br2_1 120.1(3) . . ?
B2_1 B1_1 Br2_1 116.3(2) . . ?
N3_2 B2_1 B1_1 117.0(3) . . ?
N3_2 B2_1 Br3_1 108.5(2) . . ?
B1_1 B2_1 Br3_1 108.8(2) . . ?
N3_2 B2_1 Br4_1 104.8(2) . . ?
B1_1 B2_1 Br4_1 110.7(2) . . ?
Br3_1 B2_1 Br4_1 106.43(18) . . ?
C6_2 N3_2 C2_2 116.9(3) . . ?
C6_2 N3_2 B2_1 120.1(3) . . ?
C2_2 N3_2 B2_1 122.6(3) . . ?
N3_2 C2_2 C3_2 123.4(4) . . ?
N3_2 C2_2 H2_2 118.3 . . ?
C3_2 C2_2 H2_2 118.3 . . ?
C2_2 C3_2 C4_2 120.4(4) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
N4_2 C4_2 C5_2 122.2(4) . . ?
N4_2 C4_2 C3_2 122.3(4) . . ?
C5_2 C4_2 C3_2 115.5(3) . . ?
C6_2 C5_2 C4_2 120.3(3) . . ?
C6_2 C5_2 H5_2 119.9 . . ?
C4_2 C5_2 H5_2 119.9 . . ?
N3_2 C6_2 C5_2 123.4(3) . . ?
N3_2 C6_2 H6_2 118.3 . . ?
C5_2 C6_2 H6_2 118.3 . . ?
C4_2 N4_2 C8_2 120.8(3) . . ?
C4_2 N4_2 C9_2 120.7(4) . . ?
C8_2 N4_2 C9_2 118.1(3) . . ?
N4_2 C8_2 H8A_2 109.5 . . ?
N4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
N4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
N4_2 C9_2 H9A_2 109.5 . . ?
N4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
N4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C1_4 P1_3 C1_5 100.56(14) . . ?
C1_4 P1_3 C2_3 105.56(15) . . ?
C1_5 P1_3 C2_3 99.53(14) . . ?
C1_4 P1_3 W1_1 114.48(10) . . ?
C1_5 P1_3 W1_1 126.76(10) . . ?
C2_3 P1_3 W1_1 107.47(10) . . ?
C3_3 C2_3 P1_3 109.8(2) . . ?
C3_3 C2_3 H2A_3 109.7 . . ?
P1_3 C2_3 H2A_3 109.7 . . ?
C3_3 C2_3 H2B_3 109.7 . . ?
P1_3 C2_3 H2B_3 109.7 . . ?
H2A_3 C2_3 H2B_3 108.2 . . ?
C2_3 C3_3 P2_3 110.2(2) . . ?
C2_3 C3_3 H3A_3 109.6 . . ?
P2_3 C3_3 H3A_3 109.6 . . ?
C2_3 C3_3 H3B_3 109.6 . . ?
P2_3 C3_3 H3B_3 109.6 . . ?
H3A_3 C3_3 H3B_3 108.1 . . ?
C1_6 P2_3 C1_7 100.50(14) . . ?
C1_6 P2_3 C3_3 101.39(15) . . ?
C1_7 P2_3 C3_3 103.49(14) . . ?
C1_6 P2_3 W1_1 116.59(10) . . ?
C1_7 P2_3 W1_1 122.73(10) . . ?
C3_3 P2_3 W1_1 109.45(10) . . ?
C6_4 C1_4 C2_4 118.9(3) . . ?
C6_4 C1_4 P1_3 119.0(2) . . ?
C2_4 C1_4 P1_3 121.9(3) . . ?
C3_4 C2_4 C1_4 120.2(3) . . ?
C3_4 C2_4 H2_4 119.9 . . ?
C1_4 C2_4 H2_4 119.9 . . ?
C4_4 C3_4 C2_4 120.6(3) . . ?
C4_4 C3_4 H3_4 119.7 . . ?
C2_4 C3_4 H3_4 119.7 . . ?
C3_4 C4_4 C5_4 119.9(3) . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C6_4 C5_4 C4_4 119.9(4) . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C5_4 C6_4 C1_4 120.4(3) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C1_4 C6_4 H6_4 119.8 . . ?
C2_5 C1_5 C6_5 118.0(3) . . ?
C2_5 C1_5 P1_3 121.2(2) . . ?
C6_5 C1_5 P1_3 120.8(3) . . ?
C3_5 C2_5 C1_5 121.2(3) . . ?
C3_5 C2_5 H2_5 119.4 . . ?
C1_5 C2_5 H2_5 119.4 . . ?
C4_5 C3_5 C2_5 119.9(3) . . ?
C4_5 C3_5 H3_5 120.0 . . ?
C2_5 C3_5 H3_5 120.0 . . ?
C3_5 C4_5 C5_5 119.8(3) . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C4_5 C5_5 C6_5 120.4(3) . . ?
C4_5 C5_5 H5_5 119.8 . . ?
C6_5 C5_5 H5_5 119.8 . . ?
C5_5 C6_5 C1_5 120.7(3) . . ?
C5_5 C6_5 H6_5 119.7 . . ?
C1_5 C6_5 H6_5 119.7 . . ?
C2_6 C1_6 C6_6 119.0(3) . . ?
C2_6 C1_6 P2_3 119.3(2) . . ?
C6_6 C1_6 P2_3 121.6(3) . . ?
C1_6 C2_6 C3_6 120.4(3) . . ?
C1_6 C2_6 H2_6 119.8 . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C4_6 C3_6 C2_6 120.1(3) . . ?
C4_6 C3_6 H3_6 119.9 . . ?
C2_6 C3_6 H3_6 119.9 . . ?
C3_6 C4_6 C5_6 120.1(3) . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C4_6 C5_6 C6_6 120.0(3) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 C1_6 120.4(3) . . ?
C5_6 C6_6 H6_6 119.8 . . ?
C1_6 C6_6 H6_6 119.8 . . ?
C2_7 C1_7 C6_7 118.3(3) . . ?
C2_7 C1_7 P2_3 121.8(2) . . ?
C6_7 C1_7 P2_3 119.9(2) . . ?
C3_7 C2_7 C1_7 121.2(3) . . ?
C3_7 C2_7 H2_7 119.4 . . ?
C1_7 C2_7 H2_7 119.4 . . ?
C4_7 C3_7 C2_7 120.1(3) . . ?
C4_7 C3_7 H3_7 119.9 . . ?
C2_7 C3_7 H3_7 119.9 . . ?
C5_7 C4_7 C3_7 119.4(3) . . ?
C5_7 C4_7 H4_7 120.3 . . ?
C3_7 C4_7 H4_7 120.3 . . ?
C4_7 C5_7 C6_7 120.7(3) . . ?
C4_7 C5_7 H5_7 119.7 . . ?
C6_7 C5_7 H5_7 119.7 . . ?
C5_7 C6_7 C1_7 120.4(3) . . ?
C5_7 C6_7 H6_7 119.8 . . ?
C1_7 C6_7 H6_7 119.8 . . ?
C1_10 P3_8 C1_9 101.65(14) . . ?
C1_10 P3_8 C2_8 102.40(14) . . ?
C1_9 P3_8 C2_8 102.34(14) . . ?
C1_10 P3_8 W1_1 117.97(10) . . ?
C1_9 P3_8 W1_1 122.78(10) . . ?
C2_8 P3_8 W1_1 106.96(10) . . ?
C3_8 C2_8 P3_8 107.6(2) . . ?
C3_8 C2_8 H2A_8 110.2 . . ?
P3_8 C2_8 H2A_8 110.2 . . ?
C3_8 C2_8 H2B_8 110.2 . . ?
P3_8 C2_8 H2B_8 110.2 . . ?
H2A_8 C2_8 H2B_8 108.5 . . ?
C2_8 C3_8 P4_8 107.2(2) . . ?
C2_8 C3_8 H3A_8 110.3 . . ?
P4_8 C3_8 H3A_8 110.3 . . ?
C2_8 C3_8 H3B_8 110.3 . . ?
P4_8 C3_8 H3B_8 110.3 . . ?
H3A_8 C3_8 H3B_8 108.5 . . ?
C1_11 P4_8 C1_12 101.53(13) . . ?
C1_11 P4_8 C3_8 103.32(14) . . ?
C1_12 P4_8 C3_8 98.28(14) . . ?
C1_11 P4_8 W1_1 121.38(10) . . ?
C1_12 P4_8 W1_1 121.44(10) . . ?
C3_8 P4_8 W1_1 107.25(10) . . ?
C6_9 C1_9 C2_9 118.2(3) . . ?
C6_9 C1_9 P3_8 118.9(2) . . ?
C2_9 C1_9 P3_8 122.7(2) . . ?
C3_9 C2_9 C1_9 120.7(3) . . ?
C3_9 C2_9 H2_9 119.6 . . ?
C1_9 C2_9 H2_9 119.6 . . ?
C4_9 C3_9 C2_9 120.4(3) . . ?
C4_9 C3_9 H3_9 119.8 . . ?
C2_9 C3_9 H3_9 119.8 . . ?
C5_9 C4_9 C3_9 119.4(3) . . ?
C5_9 C4_9 H4_9 120.3 . . ?
C3_9 C4_9 H4_9 120.3 . . ?
C4_9 C5_9 C6_9 120.3(3) . . ?
C4_9 C5_9 H5_9 119.9 . . ?
C6_9 C5_9 H5_9 119.9 . . ?
C1_9 C6_9 C5_9 121.1(3) . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C2_10 C1_10 C6_10 118.9(3) . . ?
C2_10 C1_10 P3_8 119.8(2) . . ?
C6_10 C1_10 P3_8 121.3(2) . . ?
C1_10 C2_10 C3_10 119.9(3) . . ?
C1_10 C2_10 H2_10 120.0 . . ?
C3_10 C2_10 H2_10 120.0 . . ?
C4_10 C3_10 C2_10 120.2(3) . . ?
C4_10 C3_10 H3_10 119.9 . . ?
C2_10 C3_10 H3_10 119.9 . . ?
C3_10 C4_10 C5_10 119.8(3) . . ?
C3_10 C4_10 H4_10 120.1 . . ?
C5_10 C4_10 H4_10 120.1 . . ?
C6_10 C5_10 C4_10 120.4(3) . . ?
C6_10 C5_10 H5_10 119.8 . . ?
C4_10 C5_10 H5_10 119.8 . . ?
C5_10 C6_10 C1_10 120.6(3) . . ?
C5_10 C6_10 H6_10 119.7 . . ?
C1_10 C6_10 H6_10 119.7 . . ?
C2_11 C1_11 C6_11 118.8(3) . . ?
C2_11 C1_11 P4_8 122.3(2) . . ?
C6_11 C1_11 P4_8 118.9(2) . . ?
C3_11 C2_11 C1_11 120.1(3) . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C4_11 C3_11 C2_11 120.9(3) . . ?
C4_11 C3_11 H3_11 119.6 . . ?
C2_11 C3_11 H3_11 119.6 . . ?
C5_11 C4_11 C3_11 119.3(3) . . ?
C5_11 C4_11 H4_11 120.4 . . ?
C3_11 C4_11 H4_11 120.4 . . ?
C4_11 C5_11 C6_11 120.1(3) . . ?
C4_11 C5_11 H5_11 119.9 . . ?
C6_11 C5_11 H5_11 119.9 . . ?
C5_11 C6_11 C1_11 120.8(3) . . ?
C5_11 C6_11 H6_11 119.6 . . ?
C1_11 C6_11 H6_11 119.6 . . ?
C2_12 C1_12 C6_12 118.4(3) . . ?
C2_12 C1_12 P4_8 120.6(2) . . ?
C6_12 C1_12 P4_8 120.8(2) . . ?
C3_12 C2_12 C1_12 121.0(3) . . ?
C3_12 C2_12 H2_12 119.5 . . ?
C1_12 C2_12 H2_12 119.5 . . ?
C2_12 C3_12 C4_12 120.2(3) . . ?
C2_12 C3_12 H3_12 119.9 . . ?
C4_12 C3_12 H3_12 119.9 . . ?
C5_12 C4_12 C3_12 119.5(3) . . ?
C5_12 C4_12 H4_12 120.3 . . ?
C3_12 C4_12 H4_12 120.3 . . ?
C4_12 C5_12 C6_12 121.0(3) . . ?
C4_12 C5_12 H5_12 119.5 . . ?
C6_12 C5_12 H5_12 119.5 . . ?
C5_12 C6_12 C1_12 119.9(3) . . ?
C5_12 C6_12 H6_12 120.0 . . ?
C1_12 C6_12 H6_12 120.0 . . ?
C6_13 C1_13 C2_13 120.4(4) . . ?
C6_13 C1_13 H1_13 119.8 . . ?
C2_13 C1_13 H1_13 119.8 . . ?
C3_13 C2_13 C1_13 119.6(4) . . ?
C3_13 C2_13 H2_13 120.2 . . ?
C1_13 C2_13 H2_13 120.2 . . ?
C2_13 C3_13 C4_13 120.2(4) . . ?
C2_13 C3_13 H3_13 119.9 . . ?
C4_13 C3_13 H3_13 119.9 . . ?
C3_13 C4_13 C5_13 119.7(4) . . ?
C3_13 C4_13 H4_13 120.1 . . ?
C5_13 C4_13 H4_13 120.1 . . ?
C6_13 C5_13 C4_13 120.0(4) . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C1_13 C6_13 C5_13 120.0(4) . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C2_14 C1_14 C6_14 119.8(4) . . ?
C2_14 C1_14 H1_14 120.1 . . ?
C6_14 C1_14 H1_14 120.1 . . ?
C3_14 C2_14 C1_14 120.0(4) . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C2_14 C3_14 C4_14 120.5(4) . . ?
C2_14 C3_14 H3_14 119.8 . . ?
C4_14 C3_14 H3_14 119.8 . . ?
C3_14 C4_14 C5_14 120.0(4) . . ?
C3_14 C4_14 H4_14 120.0 . . ?
C5_14 C4_14 H4_14 120.0 . . ?
C4_14 C5_14 C6_14 119.4(4) . . ?
C4_14 C5_14 H5_14 120.3 . . ?
C6_14 C5_14 H5_14 120.3 . . ?
C1_14 C6_14 C5_14 120.3(4) . . ?
C1_14 C6_14 H6_14 119.8 . . ?
C5_14 C6_14 H6_14 119.8 . . ?
C6_15 C1_15 C2_15 120.0 . . ?
C6_15 C1_15 H1_15 120.0 . . ?
C2_15 C1_15 H1_15 120.0 . . ?
C3_15 C2_15 C1_15 120.0 . . ?
C3_15 C2_15 H2_15 120.0 . . ?
C1_15 C2_15 H2_15 120.0 . . ?
C2_15 C3_15 C4_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 120.0 . . ?
C3_15 C4_15 H4_15 120.0 . . ?
C5_15 C4_15 H4_15 120.0 . . ?
C6_15 C5_15 C4_15 120.0 . . ?
C6_15 C5_15 H5_15 120.0 . . ?
C4_15 C5_15 H5_15 120.0 . . ?
C5_15 C6_15 C1_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
C6_115 C1_115 C2_115 120.0 . . ?
C6_115 C1_115 H1_115 120.0 . . ?
C2_115 C1_115 H1_115 120.0 . . ?
C3_115 C2_115 C1_115 120.0 . . ?
C3_115 C2_115 H2_115 120.0 . . ?
C1_115 C2_115 H2_115 120.0 . . ?
C4_115 C3_115 C2_115 120.0 . . ?
C4_115 C3_115 H3_115 120.0 . . ?
C2_115 C3_115 H3_115 120.0 . . ?
C5_115 C4_115 C3_115 120.0 . . ?
C5_115 C4_115 H4_115 120.0 . . ?
C3_115 C4_115 H4_115 120.0 . . ?
C4_115 C5_115 C6_115 120.0 . . ?
C4_115 C5_115 H5_115 120.0 . . ?
C6_115 C5_115 H5_115 120.0 . . ?
C1_115 C6_115 C5_115 120.0 . . ?
C1_115 C6_115 H6_115 120.0 . . ?
C5_115 C6_115 H6_115 120.0 . . ?
C3_16 C1_16 C2_16 119.7(4) 2_765 . ?
C3_16 C1_16 H1_16 120.2 2_765 . ?
C2_16 C1_16 H1_16 120.2 . . ?
C3_16 C2_16 C1_16 120.1(4) . . ?
C3_16 C2_16 H2_16 120.0 . . ?
C1_16 C2_16 H2_16 120.0 . . ?
C1_16 C3_16 C2_16 120.2(4) 2_765 . ?
C1_16 C3_16 H3_16 119.9 2_765 . ?
C2_16 C3_16 H3_16 119.9 . . ?
C6_17 C1_17 C2_17 119.9(4) . . ?
C6_17 C1_17 H1_17 120.0 . . ?
C2_17 C1_17 H1_17 120.0 . . ?
C1_17 C2_17 C3_17 119.5(4) . . ?
C1_17 C2_17 H2_17 120.3 . . ?
C3_17 C2_17 H2_17 120.3 . . ?
C4_17 C3_17 C2_17 119.9(4) . . ?
C4_17 C3_17 H3_17 120.1 . . ?
C2_17 C3_17 H3_17 120.1 . . ?
C5_17 C4_17 C3_17 121.1(4) . . ?
C5_17 C4_17 H4_17 119.5 . . ?
C3_17 C4_17 H4_17 119.5 . . ?
C4_17 C5_17 C6_17 119.4(4) . . ?
C4_17 C5_17 H5_17 120.3 . . ?
C6_17 C5_17 H5_17 120.3 . . ?
C5_17 C6_17 C1_17 120.2(4) . . ?
C5_17 C6_17 H6_17 119.9 . . ?
C1_17 C6_17 H6_17 119.9 . . ?

_refine_diff_density_max         1.636
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.127



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

data_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2173524'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_test_a              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
RESPONSE: Reflections affected by beamstop
;
_audit_creation_method           'CIF-fill 1.2x (K.Radacki, 2005-21)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-CNMes*
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H77 B2 Br4 N3 P4 W, 1.5(C6 H6)'
_chemical_formula_sum            'C80 H86 B2 Br4 N3 P4 W'
_chemical_formula_weight         1738.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
B B 0.0013 0.0007 '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'

_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                   14.517(3)
_cell_length_b                   16.761(4)
_cell_length_c                   16.951(4)
_cell_angle_alpha                91.443(19)
_cell_angle_beta                 94.078(17)
_cell_angle_gamma                113.893(15)
_cell_volume                     3754.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9584
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    3.797
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3412
_exptl_absorpt_correction_T_max  0.5107
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1210
0.00 1.00 1.00 0.1340
0.00 0.00 -1.00 0.1660
1.00 -1.00 -1.00 0.1180
-1.00 1.00 1.00 0.1560
1.00 -1.00 0.00 0.1400
-1.00 1.00 0.00 0.1140
1.00 0.00 -1.00 0.1400
0.00 1.00 -1.00 0.1360
0.00 -1.00 1.00 0.1760
1.00 1.00 -1.00 0.1200
1.00 0.00 0.00 0.0720
-1.00 0.00 0.00 0.0610
1.00 -1.00 1.00 0.1250
-1.00 1.00 -1.00 0.1070
1.00 1.00 0.00 0.0870
1.00 0.00 1.00 0.1130
1.00 1.00 1.00 0.0920

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec ImS 2.0'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 CPA
_diffrn_detector_type            'Photon II'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            182998
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_full        25.753
_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             14339
_reflns_number_gt                13226
_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       'BIS 6.2.14 / APEX3 ver. 2019.1 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
The following most disagreeable reflection -1   2   0 has been omitted during refinement.
The asymmetric unit contains a twofold rotationally disordered benzene molecule (RESI 13 and 113) in a 16:84 ratio.
ADPs within this disorder were restrained with SIMU 0.01 and the rings idealized with AFIX 66.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+4.7195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14339
_refine_ls_number_parameters     887
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.037
_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
Br1_1 Br 0.10963(2) 0.51342(2) 0.38740(2) 0.01797(5) Uani 1 1 d . . . . .
W1_1 W 0.27638(2) 0.61476(2) 0.32812(2) 0.01355(3) Uani 1 1 d . . . . .
N1_1 N 0.39260(14) 0.68240(12) 0.28941(11) 0.0152(4) Uani 1 1 d . . . . .
N2_1 N 0.48056(14) 0.72850(12) 0.26973(12) 0.0189(4) Uani 1 1 d . . . . .
B1_1 B 0.5282(2) 0.78352(17) 0.21404(16) 0.0181(5) Uani 1 1 d . . . . .
Br2_1 Br 0.45099(2) 0.80024(2) 0.11689(2) 0.02474(6) Uani 1 1 d . . . . .
B2_1 B 0.6545(2) 0.84887(17) 0.22569(16) 0.0188(5) Uani 1 1 d . . . . .
Br3_1 Br 0.67834(2) 0.96347(2) 0.28599(2) 0.02731(6) Uani 1 1 d . . . . .
Br4_1 Br 0.74073(2) 0.79171(2) 0.27862(2) 0.02602(6) Uani 1 1 d . . . . .
C1_2 C 0.70161(16) 0.87816(14) 0.14488(14) 0.0177(5) Uani 1 1 d . . . . .
N3_2 N 0.73129(14) 0.89675(12) 0.08449(12) 0.0165(4) Uani 1 1 d . . . . .
C3_2 C 0.77026(16) 0.91999(14) 0.01080(13) 0.0169(5) Uani 1 1 d . . . . .
C4_2 C 0.79311(17) 0.85836(15) -0.03285(14) 0.0189(5) Uani 1 1 d . . . . .
C5_2 C 0.83665(18) 0.88611(15) -0.10315(14) 0.0208(5) Uani 1 1 d . . . . .
H5_2 H 0.852657 0.846506 -0.134535 0.025 Uiso 1 1 calc R U . . .
C6_2 C 0.85797(17) 0.96924(15) -0.12983(14) 0.0188(5) Uani 1 1 d . . . . .
C7_2 C 0.83044(17) 1.02576(15) -0.08514(14) 0.0186(5) Uani 1 1 d . . . . .
H7_2 H 0.843182 1.081902 -0.103835 0.022 Uiso 1 1 calc R U . . .
C8_2 C 0.78526(16) 1.00400(14) -0.01456(14) 0.0170(5) Uani 1 1 d . . . . .
C11_2 C 0.6607(2) 0.71284(16) 0.00683(17) 0.0302(6) Uani 1 1 d . . . . .
H11A_2 H 0.618920 0.707749 -0.042632 0.045 Uiso 1 1 calc R U . . .
H11B_2 H 0.640923 0.742884 0.048388 0.045 Uiso 1 1 calc R U . . .
H11C_2 H 0.650905 0.654357 0.022830 0.045 Uiso 1 1 calc R U . . .
C10_2 C 0.8422(2) 0.77246(17) 0.06913(16) 0.0295(6) Uani 1 1 d . . . . .
H10A_2 H 0.832043 0.713710 0.084549 0.044 Uiso 1 1 calc R U . . .
H10B_2 H 0.826067 0.803359 0.112208 0.044 Uiso 1 1 calc R U . . .
H10C_2 H 0.912930 0.804795 0.058445 0.044 Uiso 1 1 calc R U . . .
C9_2 C 0.77273(19) 0.76545(15) -0.00587(15) 0.0232(5) Uani 1 1 d . . . . .
C12_2 C 0.7973(2) 0.71178(17) -0.06926(17) 0.0330(6) Uani 1 1 d . . . . .
H12A_2 H 0.781675 0.652811 -0.051611 0.049 Uiso 1 1 calc R U . . .
H12B_2 H 0.869349 0.740198 -0.077583 0.049 Uiso 1 1 calc R U . . .
H12C_2 H 0.756722 0.708063 -0.119032 0.049 Uiso 1 1 calc R U . . .
C13_2 C 0.90933(18) 0.99498(16) -0.20670(14) 0.0213(5) Uani 1 1 d . . . . .
C14_2 C 0.83994(19) 0.93456(17) -0.27564(15) 0.0265(5) Uani 1 1 d . . . . .
H14A_2 H 0.776344 0.942137 -0.281131 0.040 Uiso 1 1 calc R U . . .
H14B_2 H 0.825772 0.873664 -0.265080 0.040 Uiso 1 1 calc R U . . .
H14C_2 H 0.873356 0.949257 -0.324767 0.040 Uiso 1 1 calc R U . . .
C17_2 C 0.75210(17) 1.06778(15) 0.03084(14) 0.0190(5) Uani 1 1 d . . . . .
C16_2 C 0.9304(2) 1.08896(16) -0.22616(16) 0.0274(6) Uani 1 1 d . . . . .
H16A_2 H 0.866315 1.095371 -0.234462 0.041 Uiso 1 1 calc R U . . .
H16B_2 H 0.965876 1.102763 -0.274408 0.041 Uiso 1 1 calc R U . . .
H16C_2 H 0.972578 1.129020 -0.182088 0.041 Uiso 1 1 calc R U . . .
C15_2 C 1.01040(18) 0.98593(17) -0.19819(16) 0.0257(5) Uani 1 1 d . . . . .
H15A_2 H 1.045394 1.004640 -0.246170 0.039 Uiso 1 1 calc R U . . .
H15B_2 H 0.997980 0.924744 -0.190668 0.039 Uiso 1 1 calc R U . . .
H15C_2 H 1.052473 1.022598 -0.152291 0.039 Uiso 1 1 calc R U . . .
C18_2 C 0.76784(19) 1.14811(16) -0.01718(15) 0.0240(5) Uani 1 1 d . . . . .
H18A_2 H 0.745227 1.187366 0.011610 0.036 Uiso 1 1 calc R U . . .
H18B_2 H 0.728571 1.129276 -0.068826 0.036 Uiso 1 1 calc R U . . .
H18C_2 H 0.839762 1.178931 -0.024952 0.036 Uiso 1 1 calc R U . . .
C19_2 C 0.81707(18) 1.10055(15) 0.11015(14) 0.0216(5) Uani 1 1 d . . . . .
H19A_2 H 0.888616 1.128672 0.100341 0.032 Uiso 1 1 calc R U . . .
H19B_2 H 0.806414 1.051013 0.143280 0.032 Uiso 1 1 calc R U . . .
H19C_2 H 0.797628 1.142860 0.137413 0.032 Uiso 1 1 calc R U . . .
C20_2 C 0.63855(19) 1.02568(17) 0.04302(16) 0.0262(5) Uani 1 1 d . . . . .
H20A_2 H 0.624952 0.976238 0.076772 0.039 Uiso 1 1 calc R U . . .
H20B_2 H 0.599245 1.004962 -0.008435 0.039 Uiso 1 1 calc R U . . .
H20C_2 H 0.619192 1.069043 0.068477 0.039 Uiso 1 1 calc R U . . .
P1_3 P 0.21093(4) 0.72979(4) 0.31389(3) 0.01461(11) Uani 1 1 d . . . . .
C2_3 C 0.21359(17) 0.75353(14) 0.20864(13) 0.0170(5) Uani 1 1 d . . . . .
H2A_3 H 0.176828 0.791170 0.198020 0.020 Uiso 1 1 calc R U . . .
H2B_3 H 0.284659 0.786542 0.197152 0.020 Uiso 1 1 calc R U . . .
C3_3 C 0.16643(17) 0.67155(14) 0.15317(13) 0.0182(5) Uani 1 1 d . . . . .
H3A_3 H 0.191617 0.685651 0.100295 0.022 Uiso 1 1 calc R U . . .
H3B_3 H 0.092140 0.652737 0.147128 0.022 Uiso 1 1 calc R U . . .
P2_3 P 0.19587(4) 0.57884(4) 0.18987(3) 0.01488(11) Uani 1 1 d . . . . .
P3_4 P 0.32501(4) 0.48958(4) 0.35599(4) 0.01847(12) Uani 1 1 d . . . . .
C2_4 C 0.37876(19) 0.50301(16) 0.46052(15) 0.0246(5) Uani 1 1 d . . . . .
H2A_4 H 0.372706 0.445575 0.478736 0.030 Uiso 1 1 calc R U . . .
H2B_4 H 0.451517 0.542538 0.464118 0.030 Uiso 1 1 calc R U . . .
C3_4 C 0.32417(18) 0.54061(16) 0.51427(14) 0.0228(5) Uani 1 1 d . . . . .
H3A_4 H 0.356174 0.550733 0.569265 0.027 Uiso 1 1 calc R U . . .
H3B_4 H 0.252265 0.499739 0.514421 0.027 Uiso 1 1 calc R U . . .
P4_4 P 0.33453(4) 0.64526(4) 0.47366(3) 0.01803(12) Uani 1 1 d . . . . .
C1_5 C 0.08104(17) 0.70515(14) 0.33697(14) 0.0171(5) Uani 1 1 d . . . . .
C2_5 C 0.00583(17) 0.70226(15) 0.27951(14) 0.0209(5) Uani 1 1 d . . . . .
H2_5 H 0.021787 0.715387 0.226673 0.025 Uiso 1 1 calc R U . . .
C3_5 C -0.09203(19) 0.68029(17) 0.29937(16) 0.0262(5) Uani 1 1 d . . . . .
H3_5 H -0.143026 0.678105 0.259944 0.031 Uiso 1 1 calc R U . . .
C4_5 C -0.11604(18) 0.66151(17) 0.37614(16) 0.0275(6) Uani 1 1 d . . . . .
H4_5 H -0.183191 0.646906 0.389524 0.033 Uiso 1 1 calc R U . . .
C5_5 C -0.04208(19) 0.66404(17) 0.43334(15) 0.0256(5) Uani 1 1 d . . . . .
H5_5 H -0.058447 0.650878 0.486092 0.031 Uiso 1 1 calc R U . . .
C6_5 C 0.05560(18) 0.68568(15) 0.41395(14) 0.0202(5) Uani 1 1 d . . . . .
H6_5 H 0.106065 0.687295 0.453619 0.024 Uiso 1 1 calc R U . . .
C1_6 C 0.28354(17) 0.84005(14) 0.35946(13) 0.0175(5) Uani 1 1 d . . . . .
C2_6 C 0.38855(18) 0.87588(16) 0.35802(14) 0.0225(5) Uani 1 1 d . . . . .
H2_6 H 0.420165 0.842961 0.333930 0.027 Uiso 1 1 calc R U . . .
C3_6 C 0.44727(19) 0.95950(16) 0.39163(15) 0.0258(5) Uani 1 1 d . . . . .
H3_6 H 0.518670 0.983592 0.390333 0.031 Uiso 1 1 calc R U . . .
C4_6 C 0.40117(19) 1.00751(16) 0.42703(15) 0.0257(5) Uani 1 1 d . . . . .
H4_6 H 0.441053 1.064495 0.450199 0.031 Uiso 1 1 calc R U . . .
C5_6 C 0.29723(19) 0.97250(16) 0.42862(15) 0.0243(5) Uani 1 1 d . . . . .
H5_6 H 0.265760 1.005456 0.452865 0.029 Uiso 1 1 calc R U . . .
C6_6 C 0.23868(18) 0.88910(15) 0.39477(14) 0.0205(5) Uani 1 1 d . . . . .
H6_6 H 0.167260 0.865504 0.395853 0.025 Uiso 1 1 calc R U . . .
C1_7 C 0.07147(17) 0.48797(14) 0.16551(14) 0.0189(5) Uani 1 1 d . . . . .
C2_7 C -0.01210(18) 0.48913(16) 0.20161(14) 0.0216(5) Uani 1 1 d . . . . .
H2_7 H -0.003746 0.536498 0.237498 0.026 Uiso 1 1 calc R U . . .
C3_7 C -0.10646(19) 0.42160(17) 0.18511(16) 0.0284(6) Uani 1 1 d . . . . .
H3_7 H -0.162652 0.422695 0.209883 0.034 Uiso 1 1 calc R U . . .
C4_7 C -0.1196(2) 0.35238(17) 0.13271(17) 0.0313(6) Uani 1 1 d . . . . .
H4_7 H -0.184716 0.306288 0.121287 0.038 Uiso 1 1 calc R U . . .
C5_7 C -0.0384(2) 0.35054(17) 0.09737(17) 0.0307(6) Uani 1 1 d . . . . .
H5_7 H -0.047447 0.303038 0.061390 0.037 Uiso 1 1 calc R U . . .
C6_7 C 0.05696(19) 0.41757(15) 0.11376(16) 0.0246(5) Uani 1 1 d . . . . .
H6_7 H 0.112808 0.415251 0.089349 0.029 Uiso 1 1 calc R U . . .
C1_8 C 0.26982(17) 0.56418(14) 0.11150(14) 0.0184(5) Uani 1 1 d . . . . .
C2_8 C 0.36107(18) 0.55772(15) 0.13228(15) 0.0205(5) Uani 1 1 d . . . . .
H2_8 H 0.382972 0.558553 0.186574 0.025 Uiso 1 1 calc R U . . .
C3_8 C 0.42045(19) 0.55005(16) 0.07381(16) 0.0263(5) Uani 1 1 d . . . . .
H3_8 H 0.483011 0.546390 0.088218 0.032 Uiso 1 1 calc R U . . .
C4_8 C 0.3878(2) 0.54778(17) -0.00545(16) 0.0287(6) Uani 1 1 d . . . . .
H4_8 H 0.428073 0.542919 -0.045500 0.034 Uiso 1 1 calc R U . . .
C5_8 C 0.2965(2) 0.55260(17) -0.02600(15) 0.0280(6) Uani 1 1 d . . . . .
H5_8 H 0.273475 0.549632 -0.080328 0.034 Uiso 1 1 calc R U . . .
C6_8 C 0.23832(19) 0.56170(16) 0.03177(15) 0.0233(5) Uani 1 1 d . . . . .
H6_8 H 0.176392 0.566280 0.016880 0.028 Uiso 1 1 calc R U . . .
C1_9 C 0.22289(18) 0.37975(15) 0.34731(16) 0.0229(5) Uani 1 1 d . . . . .
C2_9 C 0.2010(2) 0.32410(16) 0.40841(16) 0.0281(6) Uani 1 1 d . . . . .
H2_9 H 0.241963 0.341472 0.457283 0.034 Uiso 1 1 calc R U . . .
C3_9 C 0.1195(2) 0.24265(17) 0.39940(19) 0.0360(7) Uani 1 1 d . . . . .
H3_9 H 0.105203 0.204961 0.442030 0.043 Uiso 1 1 calc R U . . .
C4_9 C 0.0600(2) 0.21690(17) 0.32925(19) 0.0351(7) Uani 1 1 d . . . . .
H4_9 H 0.004360 0.161432 0.323189 0.042 Uiso 1 1 calc R U . . .
C5_9 C 0.0811(2) 0.27189(17) 0.26701(19) 0.0346(6) Uani 1 1 d . . . . .
H5_9 H 0.040405 0.254026 0.218030 0.042 Uiso 1 1 calc R U . . .
C6_9 C 0.1618(2) 0.35299(16) 0.27659(17) 0.0301(6) Uani 1 1 d . . . . .
H6_9 H 0.175579 0.390850 0.234089 0.036 Uiso 1 1 calc R U . . .
C1_10 C 0.42622(18) 0.47566(16) 0.30612(15) 0.0226(5) Uani 1 1 d . . . . .
C2_10 C 0.51869(18) 0.54769(17) 0.30460(16) 0.0272(6) Uani 1 1 d . . . . .
H2_10 H 0.527368 0.602672 0.327970 0.033 Uiso 1 1 calc R U . . .
C3_10 C 0.5977(2) 0.53938(19) 0.26924(17) 0.0321(6) Uani 1 1 d . . . . .
H3_10 H 0.660602 0.588471 0.268888 0.039 Uiso 1 1 calc R U . . .
C4_10 C 0.5852(2) 0.4594(2) 0.23429(17) 0.0346(6) Uani 1 1 d . . . . .
H4_10 H 0.639667 0.453738 0.210335 0.042 Uiso 1 1 calc R U . . .
C5_10 C 0.4936(2) 0.38802(19) 0.23434(17) 0.0331(6) Uani 1 1 d . . . . .
H5_10 H 0.484818 0.333358 0.210147 0.040 Uiso 1 1 calc R U . . .
C6_10 C 0.4146(2) 0.39652(17) 0.26988(16) 0.0290(6) Uani 1 1 d . . . . .
H6_10 H 0.351533 0.347459 0.269405 0.035 Uiso 1 1 calc R U . . .
C1_11 C 0.26874(17) 0.68799(16) 0.53971(13) 0.0207(5) Uani 1 1 d . . . . .
C2_11 C 0.18762(19) 0.63519(17) 0.58046(14) 0.0260(5) Uani 1 1 d . . . . .
H2_11 H 0.166508 0.573551 0.577268 0.031 Uiso 1 1 calc R U . . .
C3_11 C 0.1379(2) 0.67259(19) 0.62555(15) 0.0309(6) Uani 1 1 d . . . . .
H3_11 H 0.082749 0.636386 0.653172 0.037 Uiso 1 1 calc R U . . .
C4_11 C 0.1680(2) 0.7625(2) 0.63067(16) 0.0333(6) Uani 1 1 d . . . . .
H4_11 H 0.134032 0.787783 0.662111 0.040 Uiso 1 1 calc R U . . .
C5_11 C 0.2474(2) 0.81506(18) 0.59004(15) 0.0286(6) Uani 1 1 d . . . . .
H5_11 H 0.267418 0.876571 0.592940 0.034 Uiso 1 1 calc R U . . .
C6_11 C 0.29772(18) 0.77874(16) 0.54524(14) 0.0232(5) Uani 1 1 d . . . . .
H6_11 H 0.352679 0.815562 0.517775 0.028 Uiso 1 1 calc R U . . .
C1_12 C 0.46702(18) 0.71406(15) 0.50778(14) 0.0214(5) Uani 1 1 d . . . . .
C2_12 C 0.4956(2) 0.72937(18) 0.58934(16) 0.0305(6) Uani 1 1 d . . . . .
H2_12 H 0.445984 0.706803 0.625953 0.037 Uiso 1 1 calc R U . . .
C3_12 C 0.5961(2) 0.77728(18) 0.61691(16) 0.0324(6) Uani 1 1 d . . . . .
H3_12 H 0.614840 0.788117 0.672255 0.039 Uiso 1 1 calc R U . . .
C4_12 C 0.66873(19) 0.80923(17) 0.56398(16) 0.0292(6) Uani 1 1 d . . . . .
H4_12 H 0.737587 0.841219 0.583079 0.035 Uiso 1 1 calc R U . . .
C5_12 C 0.6419(2) 0.79499(18) 0.48373(17) 0.0321(6) Uani 1 1 d . . . . .
H5_12 H 0.692166 0.816968 0.447476 0.039 Uiso 1 1 calc R U . . .
C6_12 C 0.54028(19) 0.74792(17) 0.45562(15) 0.0275(6) Uani 1 1 d . . . . .
H6_12 H 0.521648 0.739262 0.400178 0.033 Uiso 1 1 calc R U . . .
C1_13 C 0.3748(11) 0.7455(10) 0.8312(12) 0.037(3) Uani 0.162(8) 1 d G U P A 1
H1_13 H 0.316514 0.693592 0.837040 0.044 Uiso 0.162(8) 1 calc R U P A 1
C2_13 C 0.4532(17) 0.7772(12) 0.8922(7) 0.032(3) Uani 0.162(8) 1 d G U P A 1
H2_13 H 0.448137 0.746897 0.939349 0.038 Uiso 0.162(8) 1 calc R U P A 1
C3_13 C 0.5392(13) 0.8537(12) 0.8836(10) 0.035(3) Uani 0.162(8) 1 d G U P A 1
H3_13 H 0.592377 0.875283 0.924904 0.042 Uiso 0.162(8) 1 calc R U P A 1
C4_13 C 0.5467(11) 0.8985(9) 0.8140(14) 0.042(3) Uani 0.162(8) 1 d G U P A 1
H4_13 H 0.604980 0.950380 0.808159 0.050 Uiso 0.162(8) 1 calc R U P A 1
C5_13 C 0.4683(16) 0.8667(13) 0.7530(8) 0.044(3) Uani 0.162(8) 1 d G U P A 1
H5_13 H 0.473357 0.897075 0.705857 0.053 Uiso 0.162(8) 1 calc R U P A 1
C6_13 C 0.3823(12) 0.7902(14) 0.7616(9) 0.039(3) Uani 0.162(8) 1 d G U P A 1
H6_13 H 0.329124 0.768684 0.720289 0.047 Uiso 0.162(8) 1 calc R U P A 1
C1_113 C 0.36985(13) 0.7817(2) 0.7883(2) 0.0393(10) Uani 0.838(8) 1 d G U P A 2
H1_113 H 0.302478 0.748633 0.766172 0.047 Uiso 0.838(8) 1 calc R U P A 2
C2_113 C 0.4023(3) 0.76314(19) 0.8619(2) 0.0341(9) Uani 0.838(8) 1 d G U P A 2
H2_113 H 0.357129 0.717410 0.890168 0.041 Uiso 0.838(8) 1 calc R U P A 2
C3_113 C 0.5009(3) 0.8115(3) 0.89431(11) 0.0318(9) Uani 0.838(8) 1 d G U P A 2
H3_113 H 0.523076 0.798836 0.944647 0.038 Uiso 0.838(8) 1 calc R U P A 2
C4_113 C 0.56700(16) 0.8784(2) 0.8530(2) 0.0386(10) Uani 0.838(8) 1 d G U P A 2
H4_113 H 0.634374 0.911485 0.875132 0.046 Uiso 0.838(8) 1 calc R U P A 2
C5_113 C 0.5345(2) 0.89698(18) 0.7794(2) 0.0469(11) Uani 0.838(8) 1 d G U P A 2
H5_113 H 0.579725 0.942709 0.751136 0.056 Uiso 0.838(8) 1 calc R U P A 2
C6_113 C 0.4360(3) 0.8486(3) 0.74700(12) 0.0459(11) Uani 0.838(8) 1 d G U P A 2
H6_113 H 0.413778 0.861284 0.696655 0.055 Uiso 0.838(8) 1 calc R U P A 2
C1_14 C -0.0289(3) -0.0730(2) 0.44938(18) 0.0441(8) Uani 1 1 d . . . . .
H1_14 H -0.048638 -0.123480 0.414485 0.053 Uiso 1 1 calc R U . . .
C2_14 C -0.0784(2) -0.0192(2) 0.44210(17) 0.0428(8) Uani 1 1 d . . . . .
H2_14 H -0.132704 -0.032330 0.402211 0.051 Uiso 1 1 calc R U . . .
C3_14 C -0.0497(2) 0.0540(2) 0.49255(19) 0.0437(8) Uani 1 1 d . . . . .
H3_14 H -0.084093 0.091564 0.487397 0.052 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
Br1_1 W1_1 2.6184(7) . ?
W1_1 N1_1 1.7910(19) . ?
W1_1 P1_3 2.4806(7) . ?
W1_1 P2_3 2.4878(9) . ?
W1_1 P3_4 2.5152(8) . ?
W1_1 P4_4 2.5201(9) . ?
N1_1 N2_1 1.270(3) . ?
N2_1 B1_1 1.356(3) . ?
B1_1 B2_1 1.707(4) . ?
B1_1 Br2_1 2.015(3) . ?
B2_1 C1_2 1.575(4) . ?
B2_1 Br4_1 2.036(3) . ?
B2_1 Br3_1 2.041(3) . ?
C1_2 N3_2 1.140(3) . ?
N3_2 C3_2 1.407(3) . ?
C3_2 C4_2 1.414(3) . ?
C3_2 C8_2 1.418(3) . ?
C4_2 C5_2 1.390(3) . ?
C4_2 C9_2 1.550(3) . ?
C5_2 C6_2 1.394(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.394(3) . ?
C6_2 C13_2 1.532(3) . ?
C7_2 C8_2 1.391(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C17_2 1.547(3) . ?
C11_2 C9_2 1.538(4) . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C10_2 C9_2 1.537(4) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C9_2 C12_2 1.535(3) . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C16_2 1.528(3) . ?
C13_2 C15_2 1.532(3) . ?
C13_2 C14_2 1.534(3) . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C17_2 C18_2 1.536(3) . ?
C17_2 C19_2 1.537(3) . ?
C17_2 C20_2 1.540(3) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
P1_3 C1_6 1.832(2) . ?
P1_3 C1_5 1.833(2) . ?
P1_3 C2_3 1.837(2) . ?
C2_3 C3_3 1.524(3) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 P2_3 1.880(2) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
P2_3 C1_8 1.838(2) . ?
P2_3 C1_7 1.840(2) . ?
P3_4 C1_9 1.831(2) . ?
P3_4 C1_10 1.836(3) . ?
P3_4 C2_4 1.855(3) . ?
C2_4 C3_4 1.528(4) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 P4_4 1.853(2) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
P4_4 C1_11 1.829(3) . ?
P4_4 C1_12 1.837(2) . ?
C1_5 C6_5 1.392(3) . ?
C1_5 C2_5 1.395(3) . ?
C2_5 C3_5 1.385(3) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.382(4) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.381(4) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.381(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C1_6 C6_6 1.387(3) . ?
C1_6 C2_6 1.396(3) . ?
C2_6 C3_6 1.392(3) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.387(4) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.382(4) . ?
C4_6 H4_6 0.9500 . ?
C5_6 C6_6 1.390(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 H6_6 0.9500 . ?
C1_7 C6_7 1.388(3) . ?
C1_7 C2_7 1.404(3) . ?
C2_7 C3_7 1.382(3) . ?
C2_7 H2_7 0.9500 . ?
C3_7 C4_7 1.384(4) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.371(4) . ?
C4_7 H4_7 0.9500 . ?
C5_7 C6_7 1.387(3) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
C1_8 C6_8 1.390(3) . ?
C1_8 C2_8 1.394(3) . ?
C2_8 C3_8 1.395(3) . ?
C2_8 H2_8 0.9500 . ?
C3_8 C4_8 1.387(4) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.380(4) . ?
C4_8 H4_8 0.9500 . ?
C5_8 C6_8 1.382(4) . ?
C5_8 H5_8 0.9500 . ?
C6_8 H6_8 0.9500 . ?
C1_9 C2_9 1.378(4) . ?
C1_9 C6_9 1.387(4) . ?
C2_9 C3_9 1.394(4) . ?
C2_9 H2_9 0.9500 . ?
C3_9 C4_9 1.368(4) . ?
C3_9 H3_9 0.9500 . ?
C4_9 C5_9 1.387(4) . ?
C4_9 H4_9 0.9500 . ?
C5_9 C6_9 1.385(4) . ?
C5_9 H5_9 0.9500 . ?
C6_9 H6_9 0.9500 . ?
C1_10 C6_10 1.388(4) . ?
C1_10 C2_10 1.398(4) . ?
C2_10 C3_10 1.385(4) . ?
C2_10 H2_10 0.9500 . ?
C3_10 C4_10 1.389(4) . ?
C3_10 H3_10 0.9500 . ?
C4_10 C5_10 1.383(4) . ?
C4_10 H4_10 0.9500 . ?
C5_10 C6_10 1.388(4) . ?
C5_10 H5_10 0.9500 . ?
C6_10 H6_10 0.9500 . ?
C1_11 C2_11 1.396(3) . ?
C1_11 C6_11 1.403(3) . ?
C2_11 C3_11 1.385(4) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C4_11 1.387(4) . ?
C3_11 H3_11 0.9500 . ?
C4_11 C5_11 1.378(4) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.378(4) . ?
C5_11 H5_11 0.9500 . ?
C6_11 H6_11 0.9500 . ?
C1_12 C6_12 1.380(4) . ?
C1_12 C2_12 1.401(4) . ?
C2_12 C3_12 1.387(4) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.380(4) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.375(4) . ?
C4_12 H4_12 0.9500 . ?
C5_12 C6_12 1.402(4) . ?
C5_12 H5_12 0.9500 . ?
C6_12 H6_12 0.9500 . ?
C1_13 C6_13 1.4004 . ?
C1_13 C2_13 1.4004 . ?
C1_13 H1_13 0.9500 . ?
C2_13 C3_13 1.4004 . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.4004 . ?
C3_13 H3_13 0.9500 . ?
C4_13 C5_13 1.4004 . ?
C4_13 H4_13 0.9500 . ?
C5_13 C6_13 1.4004 . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
C1_113 C2_113 1.3900 . ?
C1_113 C6_113 1.3900 . ?
C1_113 H1_113 0.9500 . ?
C2_113 C3_113 1.3900 . ?
C2_113 H2_113 0.9500 . ?
C3_113 C4_113 1.3900 . ?
C3_113 H3_113 0.9500 . ?
C4_113 C5_113 1.3900 . ?
C4_113 H4_113 0.9500 . ?
C5_113 C6_113 1.3900 . ?
C5_113 H5_113 0.9500 . ?
C6_113 H6_113 0.9500 . ?
C1_14 C2_14 1.364(5) . ?
C1_14 C3_14 1.380(5) 2_556 ?
C1_14 H1_14 0.9500 . ?
C2_14 C3_14 1.376(5) . ?
C2_14 H2_14 0.9500 . ?
C3_14 H3_14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1_1 W1_1 P1_3 91.50(6) . . ?
N1_1 W1_1 P2_3 88.52(6) . . ?
P1_3 W1_1 P2_3 79.47(2) . . ?
N1_1 W1_1 P3_4 95.86(6) . . ?
P1_3 W1_1 P3_4 172.14(2) . . ?
P2_3 W1_1 P3_4 103.40(3) . . ?
N1_1 W1_1 P4_4 98.54(6) . . ?
P1_3 W1_1 P4_4 97.44(3) . . ?
P2_3 W1_1 P4_4 172.396(19) . . ?
P3_4 W1_1 P4_4 78.79(3) . . ?
N1_1 W1_1 Br1_1 178.14(6) . . ?
P1_3 W1_1 Br1_1 90.12(2) . . ?
P2_3 W1_1 Br1_1 92.66(2) . . ?
P3_4 W1_1 Br1_1 82.47(2) . . ?
P4_4 W1_1 Br1_1 80.35(3) . . ?
N2_1 N1_1 W1_1 172.79(16) . . ?
N1_1 N2_1 B1_1 141.3(2) . . ?
N2_1 B1_1 B2_1 122.2(2) . . ?
N2_1 B1_1 Br2_1 121.54(18) . . ?
B2_1 B1_1 Br2_1 116.03(17) . . ?
C1_2 B2_1 B1_1 113.2(2) . . ?
C1_2 B2_1 Br4_1 104.30(16) . . ?
B1_1 B2_1 Br4_1 114.22(16) . . ?
C1_2 B2_1 Br3_1 104.12(16) . . ?
B1_1 B2_1 Br3_1 109.88(16) . . ?
Br4_1 B2_1 Br3_1 110.58(12) . . ?
N3_2 C1_2 B2_1 176.6(2) . . ?
C1_2 N3_2 C3_2 178.6(2) . . ?
N3_2 C3_2 C4_2 117.8(2) . . ?
N3_2 C3_2 C8_2 118.0(2) . . ?
C4_2 C3_2 C8_2 124.2(2) . . ?
C5_2 C4_2 C3_2 115.7(2) . . ?
C5_2 C4_2 C9_2 120.7(2) . . ?
C3_2 C4_2 C9_2 123.6(2) . . ?
C4_2 C5_2 C6_2 123.2(2) . . ?
C4_2 C5_2 H5_2 118.4 . . ?
C6_2 C5_2 H5_2 118.4 . . ?
C5_2 C6_2 C7_2 118.1(2) . . ?
C5_2 C6_2 C13_2 119.4(2) . . ?
C7_2 C6_2 C13_2 122.5(2) . . ?
C8_2 C7_2 C6_2 123.2(2) . . ?
C8_2 C7_2 H7_2 118.4 . . ?
C6_2 C7_2 H7_2 118.4 . . ?
C7_2 C8_2 C3_2 115.5(2) . . ?
C7_2 C8_2 C17_2 121.1(2) . . ?
C3_2 C8_2 C17_2 123.4(2) . . ?
C9_2 C11_2 H11A_2 109.5 . . ?
C9_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C9_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C9_2 C10_2 H10A_2 109.5 . . ?
C9_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C9_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C12_2 C9_2 C10_2 106.8(2) . . ?
C12_2 C9_2 C11_2 105.5(2) . . ?
C10_2 C9_2 C11_2 111.7(2) . . ?
C12_2 C9_2 C4_2 111.1(2) . . ?
C10_2 C9_2 C4_2 109.4(2) . . ?
C11_2 C9_2 C4_2 112.1(2) . . ?
C9_2 C12_2 H12A_2 109.5 . . ?
C9_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C9_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C16_2 C13_2 C6_2 112.9(2) . . ?
C16_2 C13_2 C15_2 108.2(2) . . ?
C6_2 C13_2 C15_2 108.68(19) . . ?
C16_2 C13_2 C14_2 107.6(2) . . ?
C6_2 C13_2 C14_2 109.0(2) . . ?
C15_2 C13_2 C14_2 110.5(2) . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C18_2 C17_2 C19_2 107.40(19) . . ?
C18_2 C17_2 C20_2 105.97(19) . . ?
C19_2 C17_2 C20_2 111.4(2) . . ?
C18_2 C17_2 C8_2 110.22(19) . . ?
C19_2 C17_2 C8_2 110.02(18) . . ?
C20_2 C17_2 C8_2 111.66(19) . . ?
C13_2 C16_2 H16A_2 109.5 . . ?
C13_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
C13_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C13_2 C15_2 H15A_2 109.5 . . ?
C13_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C13_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
C17_2 C18_2 H18A_2 109.5 . . ?
C17_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
C17_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C17_2 C19_2 H19A_2 109.5 . . ?
C17_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
C17_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
C17_2 C20_2 H20A_2 109.5 . . ?
C17_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
C17_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C1_6 P1_3 C1_5 103.72(11) . . ?
C1_6 P1_3 C2_3 100.16(10) . . ?
C1_5 P1_3 C2_3 105.27(11) . . ?
C1_6 P1_3 W1_1 120.51(8) . . ?
C1_5 P1_3 W1_1 118.74(7) . . ?
C2_3 P1_3 W1_1 105.96(7) . . ?
C3_3 C2_3 P1_3 113.13(15) . . ?
C3_3 C2_3 H2A_3 109.0 . . ?
P1_3 C2_3 H2A_3 109.0 . . ?
C3_3 C2_3 H2B_3 109.0 . . ?
P1_3 C2_3 H2B_3 109.0 . . ?
H2A_3 C2_3 H2B_3 107.8 . . ?
C2_3 C3_3 P2_3 112.75(15) . . ?
C2_3 C3_3 H3A_3 109.0 . . ?
P2_3 C3_3 H3A_3 109.0 . . ?
C2_3 C3_3 H3B_3 109.0 . . ?
P2_3 C3_3 H3B_3 109.0 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
C1_8 P2_3 C1_7 102.39(11) . . ?
C1_8 P2_3 C3_3 101.30(11) . . ?
C1_7 P2_3 C3_3 99.41(10) . . ?
C1_8 P2_3 W1_1 118.56(8) . . ?
C1_7 P2_3 W1_1 121.65(8) . . ?
C3_3 P2_3 W1_1 110.18(8) . . ?
C1_9 P3_4 C1_10 103.46(11) . . ?
C1_9 P3_4 C2_4 104.27(12) . . ?
C1_10 P3_4 C2_4 99.93(11) . . ?
C1_9 P3_4 W1_1 116.91(8) . . ?
C1_10 P3_4 W1_1 121.22(8) . . ?
C2_4 P3_4 W1_1 108.63(8) . . ?
C3_4 C2_4 P3_4 111.25(16) . . ?
C3_4 C2_4 H2A_4 109.4 . . ?
P3_4 C2_4 H2A_4 109.4 . . ?
C3_4 C2_4 H2B_4 109.4 . . ?
P3_4 C2_4 H2B_4 109.4 . . ?
H2A_4 C2_4 H2B_4 108.0 . . ?
C2_4 C3_4 P4_4 106.53(16) . . ?
C2_4 C3_4 H3A_4 110.4 . . ?
P4_4 C3_4 H3A_4 110.4 . . ?
C2_4 C3_4 H3B_4 110.4 . . ?
P4_4 C3_4 H3B_4 110.4 . . ?
H3A_4 C3_4 H3B_4 108.6 . . ?
C1_11 P4_4 C1_12 100.84(11) . . ?
C1_11 P4_4 C3_4 105.06(11) . . ?
C1_12 P4_4 C3_4 99.45(11) . . ?
C1_11 P4_4 W1_1 120.18(8) . . ?
C1_12 P4_4 W1_1 121.17(8) . . ?
C3_4 P4_4 W1_1 107.32(8) . . ?
C6_5 C1_5 C2_5 118.7(2) . . ?
C6_5 C1_5 P1_3 118.88(17) . . ?
C2_5 C1_5 P1_3 122.34(18) . . ?
C3_5 C2_5 C1_5 120.1(2) . . ?
C3_5 C2_5 H2_5 119.9 . . ?
C1_5 C2_5 H2_5 119.9 . . ?
C4_5 C3_5 C2_5 120.5(2) . . ?
C4_5 C3_5 H3_5 119.8 . . ?
C2_5 C3_5 H3_5 119.8 . . ?
C5_5 C4_5 C3_5 119.8(2) . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C6_5 C5_5 C4_5 120.1(2) . . ?
C6_5 C5_5 H5_5 120.0 . . ?
C4_5 C5_5 H5_5 120.0 . . ?
C5_5 C6_5 C1_5 120.8(2) . . ?
C5_5 C6_5 H6_5 119.6 . . ?
C1_5 C6_5 H6_5 119.6 . . ?
C6_6 C1_6 C2_6 119.0(2) . . ?
C6_6 C1_6 P1_3 122.87(18) . . ?
C2_6 C1_6 P1_3 118.18(18) . . ?
C3_6 C2_6 C1_6 120.5(2) . . ?
C3_6 C2_6 H2_6 119.7 . . ?
C1_6 C2_6 H2_6 119.7 . . ?
C4_6 C3_6 C2_6 119.8(2) . . ?
C4_6 C3_6 H3_6 120.1 . . ?
C2_6 C3_6 H3_6 120.1 . . ?
C5_6 C4_6 C3_6 120.0(2) . . ?
C5_6 C4_6 H4_6 120.0 . . ?
C3_6 C4_6 H4_6 120.0 . . ?
C4_6 C5_6 C6_6 120.1(2) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 C5_6 120.6(2) . . ?
C1_6 C6_6 H6_6 119.7 . . ?
C5_6 C6_6 H6_6 119.7 . . ?
C6_7 C1_7 C2_7 118.5(2) . . ?
C6_7 C1_7 P2_3 122.77(19) . . ?
C2_7 C1_7 P2_3 118.71(18) . . ?
C3_7 C2_7 C1_7 120.2(2) . . ?
C3_7 C2_7 H2_7 119.9 . . ?
C1_7 C2_7 H2_7 119.9 . . ?
C2_7 C3_7 C4_7 120.4(3) . . ?
C2_7 C3_7 H3_7 119.8 . . ?
C4_7 C3_7 H3_7 119.8 . . ?
C5_7 C4_7 C3_7 119.8(2) . . ?
C5_7 C4_7 H4_7 120.1 . . ?
C3_7 C4_7 H4_7 120.1 . . ?
C4_7 C5_7 C6_7 120.5(3) . . ?
C4_7 C5_7 H5_7 119.8 . . ?
C6_7 C5_7 H5_7 119.8 . . ?
C5_7 C6_7 C1_7 120.6(2) . . ?
C5_7 C6_7 H6_7 119.7 . . ?
C1_7 C6_7 H6_7 119.7 . . ?
C6_8 C1_8 C2_8 119.0(2) . . ?
C6_8 C1_8 P2_3 121.59(18) . . ?
C2_8 C1_8 P2_3 119.37(18) . . ?
C1_8 C2_8 C3_8 120.4(2) . . ?
C1_8 C2_8 H2_8 119.8 . . ?
C3_8 C2_8 H2_8 119.8 . . ?
C4_8 C3_8 C2_8 119.7(2) . . ?
C4_8 C3_8 H3_8 120.1 . . ?
C2_8 C3_8 H3_8 120.1 . . ?
C5_8 C4_8 C3_8 119.9(2) . . ?
C5_8 C4_8 H4_8 120.1 . . ?
C3_8 C4_8 H4_8 120.1 . . ?
C4_8 C5_8 C6_8 120.6(2) . . ?
C4_8 C5_8 H5_8 119.7 . . ?
C6_8 C5_8 H5_8 119.7 . . ?
C5_8 C6_8 C1_8 120.4(2) . . ?
C5_8 C6_8 H6_8 119.8 . . ?
C1_8 C6_8 H6_8 119.8 . . ?
C2_9 C1_9 C6_9 118.5(2) . . ?
C2_9 C1_9 P3_4 123.4(2) . . ?
C6_9 C1_9 P3_4 118.02(19) . . ?
C1_9 C2_9 C3_9 120.8(3) . . ?
C1_9 C2_9 H2_9 119.6 . . ?
C3_9 C2_9 H2_9 119.6 . . ?
C4_9 C3_9 C2_9 120.1(3) . . ?
C4_9 C3_9 H3_9 120.0 . . ?
C2_9 C3_9 H3_9 120.0 . . ?
C3_9 C4_9 C5_9 119.9(3) . . ?
C3_9 C4_9 H4_9 120.1 . . ?
C5_9 C4_9 H4_9 120.1 . . ?
C6_9 C5_9 C4_9 119.7(3) . . ?
C6_9 C5_9 H5_9 120.2 . . ?
C4_9 C5_9 H5_9 120.2 . . ?
C5_9 C6_9 C1_9 121.0(3) . . ?
C5_9 C6_9 H6_9 119.5 . . ?
C1_9 C6_9 H6_9 119.5 . . ?
C6_10 C1_10 C2_10 118.7(2) . . ?
C6_10 C1_10 P3_4 122.65(19) . . ?
C2_10 C1_10 P3_4 118.62(19) . . ?
C3_10 C2_10 C1_10 120.4(3) . . ?
C3_10 C2_10 H2_10 119.8 . . ?
C1_10 C2_10 H2_10 119.8 . . ?
C2_10 C3_10 C4_10 120.1(3) . . ?
C2_10 C3_10 H3_10 120.0 . . ?
C4_10 C3_10 H3_10 120.0 . . ?
C5_10 C4_10 C3_10 120.0(3) . . ?
C5_10 C4_10 H4_10 120.0 . . ?
C3_10 C4_10 H4_10 120.0 . . ?
C4_10 C5_10 C6_10 119.7(3) . . ?
C4_10 C5_10 H5_10 120.1 . . ?
C6_10 C5_10 H5_10 120.1 . . ?
C5_10 C6_10 C1_10 121.0(3) . . ?
C5_10 C6_10 H6_10 119.5 . . ?
C1_10 C6_10 H6_10 119.5 . . ?
C2_11 C1_11 C6_11 118.6(2) . . ?
C2_11 C1_11 P4_4 123.70(19) . . ?
C6_11 C1_11 P4_4 117.56(18) . . ?
C3_11 C2_11 C1_11 120.1(2) . . ?
C3_11 C2_11 H2_11 120.0 . . ?
C1_11 C2_11 H2_11 120.0 . . ?
C2_11 C3_11 C4_11 120.5(2) . . ?
C2_11 C3_11 H3_11 119.7 . . ?
C4_11 C3_11 H3_11 119.7 . . ?
C5_11 C4_11 C3_11 119.8(3) . . ?
C5_11 C4_11 H4_11 120.1 . . ?
C3_11 C4_11 H4_11 120.1 . . ?
C6_11 C5_11 C4_11 120.3(3) . . ?
C6_11 C5_11 H5_11 119.9 . . ?
C4_11 C5_11 H5_11 119.9 . . ?
C5_11 C6_11 C1_11 120.7(2) . . ?
C5_11 C6_11 H6_11 119.6 . . ?
C1_11 C6_11 H6_11 119.6 . . ?
C6_12 C1_12 C2_12 118.9(2) . . ?
C6_12 C1_12 P4_4 122.01(19) . . ?
C2_12 C1_12 P4_4 119.07(19) . . ?
C3_12 C2_12 C1_12 120.4(3) . . ?
C3_12 C2_12 H2_12 119.8 . . ?
C1_12 C2_12 H2_12 119.8 . . ?
C4_12 C3_12 C2_12 120.1(3) . . ?
C4_12 C3_12 H3_12 120.0 . . ?
C2_12 C3_12 H3_12 120.0 . . ?
C5_12 C4_12 C3_12 120.3(2) . . ?
C5_12 C4_12 H4_12 119.8 . . ?
C3_12 C4_12 H4_12 119.8 . . ?
C4_12 C5_12 C6_12 119.8(3) . . ?
C4_12 C5_12 H5_12 120.1 . . ?
C6_12 C5_12 H5_12 120.1 . . ?
C1_12 C6_12 C5_12 120.6(2) . . ?
C1_12 C6_12 H6_12 119.7 . . ?
C5_12 C6_12 H6_12 119.7 . . ?
C6_13 C1_13 C2_13 120.0 . . ?
C6_13 C1_13 H1_13 120.0 . . ?
C2_13 C1_13 H1_13 120.0 . . ?
C3_13 C2_13 C1_13 120.0 . . ?
C3_13 C2_13 H2_13 120.0 . . ?
C1_13 C2_13 H2_13 120.0 . . ?
C4_13 C3_13 C2_13 120.0 . . ?
C4_13 C3_13 H3_13 120.0 . . ?
C2_13 C3_13 H3_13 120.0 . . ?
C3_13 C4_13 C5_13 120.0 . . ?
C3_13 C4_13 H4_13 120.0 . . ?
C5_13 C4_13 H4_13 120.0 . . ?
C6_13 C5_13 C4_13 120.0 . . ?
C6_13 C5_13 H5_13 120.0 . . ?
C4_13 C5_13 H5_13 120.0 . . ?
C5_13 C6_13 C1_13 120.0 . . ?
C5_13 C6_13 H6_13 120.0 . . ?
C1_13 C6_13 H6_13 120.0 . . ?
C2_113 C1_113 C6_113 120.0 . . ?
C2_113 C1_113 H1_113 120.0 . . ?
C6_113 C1_113 H1_113 120.0 . . ?
C1_113 C2_113 C3_113 120.0 . . ?
C1_113 C2_113 H2_113 120.0 . . ?
C3_113 C2_113 H2_113 120.0 . . ?
C4_113 C3_113 C2_113 120.0 . . ?
C4_113 C3_113 H3_113 120.0 . . ?
C2_113 C3_113 H3_113 120.0 . . ?
C5_113 C4_113 C3_113 120.0 . . ?
C5_113 C4_113 H4_113 120.0 . . ?
C3_113 C4_113 H4_113 120.0 . . ?
C4_113 C5_113 C6_113 120.0 . . ?
C4_113 C5_113 H5_113 120.0 . . ?
C6_113 C5_113 H5_113 120.0 . . ?
C5_113 C6_113 C1_113 120.0 . . ?
C5_113 C6_113 H6_113 120.0 . . ?
C1_113 C6_113 H6_113 120.0 . . ?
C2_14 C1_14 C3_14 120.0(3) . 2_556 ?
C2_14 C1_14 H1_14 120.0 . . ?
C3_14 C1_14 H1_14 120.0 2_556 . ?
C1_14 C2_14 C3_14 120.0(3) . . ?
C1_14 C2_14 H2_14 120.0 . . ?
C3_14 C2_14 H2_14 120.0 . . ?
C2_14 C3_14 C1_14 120.0(3) . 2_556 ?
C2_14 C3_14 H3_14 120.0 . . ?
C1_14 C3_14 H3_14 120.0 2_556 . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.065


