#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005681
loop_
_publ_author_name
'Chan, Yun Fu'
'Chippindale, Ann M.'
'Colquhoun, Howard M.'
'Drew, Michael G. B.'
'Williams, David J.'
_publ_section_title
;
 Extended-chain, multinuclear transition metal complexes bridged by
 cyanodiazenido(1-), [N=N-C[triple bond, length as m-dash]N]-, ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3538
_journal_page_last               3545
_journal_paper_doi               10.1039/b704367h
_journal_year                    2007
_chemical_compound_source
;

?

;
_chemical_formula_moiety
;
' C53 H51 Br N3 O P4 W, 0.5(C2 H4 Cl4), B F4 '
;
_chemical_formula_sum            'C54 H53 B Br Cl2 F4 N3 O P4 W'
_chemical_formula_weight         1305.39
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-14-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                94.185(1)
_cell_angle_beta                 110.576(1)
_cell_angle_gamma                105.6456(13)
_cell_formula_units_Z            2
_cell_length_a                   13.4062(3)
_cell_length_b                   13.6587(3)
_cell_length_c                   16.5249(5)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2680.26(12)
_computing_cell_refinement
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_computing_data_collection
;

COLLECT (Nonius BV, 1997)

;
_computing_data_reduction
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_computing_molecular_graphics
;

CAMERON (Watkin et al 1996)

;
_computing_publication_material
;

CRYSTALS (Watkin et al 2001)

;
_computing_structure_refinement
;

CRYSTALS (Watkin et al 2001)

;
_computing_structure_solution
;

SIR92 (Altomare et al, 1994)

;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
;

Nonius Kappa CCD

;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        26.828
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         5.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Denzo/Scalepack (Otwinowski & Minor, 1996)

;
_exptl_crystal_colour            ' orange-red '
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1300.000
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.32
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1188
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         6454
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001228
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;

Method = Prince modified Chebychev polynomial, (Watkin, 1994)

W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

0.516 0.958E-01 0.280

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1075
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0584
_reflns_limit_h_max              15
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6454
_reflns_number_total             12141
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b704367h.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C54 H53 B Br Cl2 F4 N3 O P4 W '
_cod_database_code               7005681
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
W1 W 0.83799(3) 0.30666(3) 0.69940(3) 0.0204 1.0000 Uani .
P1 P 0.88145(19) 0.50147(18) 0.74549(15) 0.0250 1.0000 Uani .
P2 P 1.01077(19) 0.34464(18) 0.83976(15) 0.0256 1.0000 Uani .
P3 P 0.8214(2) 0.12256(18) 0.64749(16) 0.0272 1.0000 Uani .
P4 P 0.67232(19) 0.26379(18) 0.55226(15) 0.0248 1.0000 Uani .
Br1 Br 0.96066(8) 0.34257(8) 0.60838(6) 0.0341 1.0000 Uani .
B1 B 0.5643(8) 0.9850(8) 0.2455(7) 0.0539 1.0000 Uani .
O1 O 0.7638(7) 0.3822(6) 0.9134(5) 0.0527 1.0000 Uani .
N1 N 0.7464(6) 0.2781(5) 0.7590(5) 0.0252 1.0000 Uani .
N2 N 0.6748(8) 0.2523(7) 0.7930(5) 0.0429 1.0000 Uani .
N3 N 0.5866(9) 0.2816(8) 0.8851(7) 0.0579 1.0000 Uani .
C1 C 1.0082(8) 0.5452(7) 0.8478(6) 0.0310 1.0000 Uani .
C2 C 1.0125(7) 0.4615(7) 0.9046(6) 0.0271 1.0000 Uani .
C3 C 0.7350(8) 0.0887(7) 0.5293(6) 0.0317 1.0000 Uani .
C4 C 0.6340(8) 0.1246(7) 0.5133(6) 0.0321 1.0000 Uani .
C5 C 0.6906(7) 0.3257(7) 0.4618(6) 0.0287 1.0000 Uani .
C6 C 0.7542(9) 0.4290(8) 0.4803(7) 0.0363 1.0000 Uani .
C7 C 0.7681(9) 0.4790(8) 0.4129(8) 0.0423 1.0000 Uani .
C8 C 0.7161(9) 0.426(1) 0.3260(8) 0.0443 1.0000 Uani .
C9 C 0.652(1) 0.3230(9) 0.3073(7) 0.0467 1.0000 Uani .
C10 C 0.6384(9) 0.2728(9) 0.3741(7) 0.0431 1.0000 Uani .
C11 C 0.5387(7) 0.2763(7) 0.5486(6) 0.0303 1.0000 Uani .
C12 C 0.4900(8) 0.3448(8) 0.5039(6) 0.0326 1.0000 Uani .
C13 C 0.3897(9) 0.3537(9) 0.5050(7) 0.0451 1.0000 Uani .
C14 C 0.336(1) 0.292(1) 0.5500(8) 0.0493 1.0000 Uani .
C15 C 0.383(1) 0.222(1) 0.5960(8) 0.0494 1.0000 Uani .
C16 C 0.4828(8) 0.2145(9) 0.5944(7) 0.0393 1.0000 Uani .
C17 C 0.9459(9) 0.0873(8) 0.6561(7) 0.0427 1.0000 Uani .
C18 C 0.992(1) 0.101(1) 0.5921(9) 0.0574 1.0000 Uani .
C19 C 1.0893(12) 0.0795(12) 0.6019(14) 0.0820 1.0000 Uani .
C20 C 1.1437(12) 0.0456(13) 0.674(2) 0.1024 1.0000 Uani .
C21 C 1.1005(13) 0.0312(13) 0.7435(15) 0.0942 1.0000 Uani .
C22 C 1.001(1) 0.051(1) 0.732(1) 0.0591 1.0000 Uani .
C23 C 0.7525(8) 0.0232(7) 0.6952(6) 0.0268 1.0000 Uani .
C24 C 0.7022(9) -0.0795(7) 0.6530(6) 0.0359 1.0000 Uani .
C25 C 0.662(1) -0.1563(8) 0.6967(7) 0.0453 1.0000 Uani .
C26 C 0.6727(11) -0.1296(8) 0.7827(8) 0.0460 1.0000 Uani .
C27 C 0.725(1) -0.0283(9) 0.8253(7) 0.0472 1.0000 Uani .
C28 C 0.7641(9) 0.0488(7) 0.7823(7) 0.0385 1.0000 Uani .
C29 C 0.7708(7) 0.5313(7) 0.7719(6) 0.0263 1.0000 Uani .
C30 C 0.7906(9) 0.5890(9) 0.8532(7) 0.0426 1.0000 Uani .
C31 C 0.7018(9) 0.613(1) 0.8657(7) 0.0450 1.0000 Uani .
C32 C 0.5964(9) 0.5811(8) 0.8019(8) 0.0426 1.0000 Uani .
C33 C 0.5768(8) 0.5237(9) 0.7219(8) 0.0474 1.0000 Uani .
C34 C 0.6641(9) 0.4997(9) 0.7083(7) 0.0438 1.0000 Uani .
C35 C 0.9211(8) 0.6047(7) 0.6872(6) 0.0302 1.0000 Uani .
C36 C 0.8756(8) 0.6850(8) 0.6780(7) 0.0377 1.0000 Uani .
C37 C 0.916(1) 0.7675(9) 0.6417(9) 0.0512 1.0000 Uani .
C38 C 1.0006(11) 0.769(1) 0.6135(8) 0.0536 1.0000 Uani .
C39 C 1.049(1) 0.6918(8) 0.6218(8) 0.0443 1.0000 Uani .
C40 C 1.0103(8) 0.6110(7) 0.6600(7) 0.0379 1.0000 Uani .
C41 C 1.1527(8) 0.3758(7) 0.8406(6) 0.0304 1.0000 Uani .
C42 C 1.1754(8) 0.3158(8) 0.7828(7) 0.0344 1.0000 Uani .
C43 C 1.2846(9) 0.3315(9) 0.7871(8) 0.0438 1.0000 Uani .
C44 C 1.3722(9) 0.4095(9) 0.8500(8) 0.0447 1.0000 Uani .
C45 C 1.3505(8) 0.4722(9) 0.9076(8) 0.0473 1.0000 Uani .
C46 C 1.2423(8) 0.4579(8) 0.9035(7) 0.0393 1.0000 Uani .
C47 C 1.0179(8) 0.2568(7) 0.9188(6) 0.0311 1.0000 Uani .
C48 C 0.9412(9) 0.2452(8) 0.9619(6) 0.0399 1.0000 Uani .
C49 C 0.9467(11) 0.183(1) 1.0246(7) 0.0531 1.0000 Uani .
C50 C 1.0247(15) 0.131(1) 1.0429(8) 0.0662 1.0000 Uani .
C51 C 1.0969(12) 0.140(1) 1.0011(9) 0.0571 1.0000 Uani .
C52 C 1.093(1) 0.2028(8) 0.9389(7) 0.0432 1.0000 Uani .
C53 C 0.6802(9) 0.3112(8) 0.8670(7) 0.0383 1.0000 Uani .
F1 F 0.4913(7) 0.9603(7) 0.2892(6) 0.080(2) 1.0000 Uiso .
F2 F 0.6644(9) 1.0566(9) 0.3082(7) 0.114(4) 1.0000 Uiso .
F3 F 0.5892(9) 0.8955(8) 0.2208(7) 0.102(3) 1.0000 Uiso .
F4 F 0.5115(14) 1.0110(14) 0.1633(9) 0.172(6) 1.0000 Uiso .
Cl1 Cl 0.2871(4) -0.2672(4) 0.8897(4) 0.0415(12) 0.5000 Uiso .
Cl2 Cl 0.3034(7) -0.0565(7) 0.9303(6) 0.080(2) 0.5000 Uiso .
Cl3 Cl 0.4293(5) 0.2340(5) 1.0192(4) 0.0551(14) 0.5000 Uiso .
Cl4 Cl 0.2994(7) 0.0121(7) 0.9542(6) 0.076(2) 0.5000 Uiso .
C54 C 0.244(2) -0.165(1) 0.8420(9) 0.059(6) 0.5000 Uiso .
C55 C 0.4331(11) 0.1065(8) 1.0059(16) 0.057(6) 0.5000 Uiso .
H11 H 1.0079 0.6086 0.8819 0.0348 1.0000 Uiso .
H12 H 1.0761 0.5619 0.8326 0.0348 1.0000 Uiso .
H21 H 1.0828 0.4863 0.9590 0.0297 1.0000 Uiso .
H22 H 0.9458 0.4451 0.9213 0.0297 1.0000 Uiso .
H31 H 0.7794 0.1237 0.4961 0.0371 1.0000 Uiso .
H32 H 0.7101 0.0120 0.5094 0.0371 1.0000 Uiso .
H41 H 0.5887 0.0865 0.5448 0.0304 1.0000 Uiso .
H42 H 0.5878 0.1083 0.4487 0.0304 1.0000 Uiso .
H61 H 0.7901 0.4678 0.5424 0.0458 1.0000 Uiso .
H71 H 0.8155 0.5532 0.4267 0.0566 1.0000 Uiso .
H81 H 0.7255 0.4619 0.2774 0.0608 1.0000 Uiso .
H91 H 0.6142 0.2848 0.2450 0.0546 1.0000 Uiso .
H101 H 0.5915 0.1984 0.3601 0.0500 1.0000 Uiso .
H121 H 0.5280 0.3883 0.4704 0.0360 1.0000 Uiso .
H131 H 0.3565 0.4042 0.4734 0.0502 1.0000 Uiso .
H141 H 0.2628 0.2977 0.5497 0.0571 1.0000 Uiso .
H151 H 0.3447 0.1792 0.6293 0.0558 1.0000 Uiso .
H161 H 0.5160 0.1642 0.6262 0.0459 1.0000 Uiso .
H181 H 0.9531 0.1264 0.5384 0.0670 1.0000 Uiso .
H191 H 1.1204 0.0893 0.5551 0.0911 1.0000 Uiso .
H201 H 1.2145 0.0300 0.6803 0.1169 1.0000 Uiso .
H211 H 1.1415 0.0077 0.7978 0.0976 1.0000 Uiso .
H221 H 0.9673 0.0396 0.7769 0.0654 1.0000 Uiso .
H241 H 0.6944 -0.0993 0.5911 0.0404 1.0000 Uiso .
H251 H 0.6258 -0.2301 0.6657 0.0475 1.0000 Uiso .
H261 H 0.6425 -0.1836 0.8133 0.0543 1.0000 Uiso .
H271 H 0.7355 -0.0093 0.8880 0.0523 1.0000 Uiso .
H281 H 0.8004 0.1224 0.8139 0.0449 1.0000 Uiso .
H301 H 0.8672 0.6125 0.9013 0.0498 1.0000 Uiso .
H311 H 0.7160 0.6551 0.9231 0.0543 1.0000 Uiso .
H321 H 0.5338 0.5987 0.8126 0.0541 1.0000 Uiso .
H331 H 0.4999 0.4999 0.6743 0.0506 1.0000 Uiso .
H341 H 0.6490 0.4582 0.6504 0.0496 1.0000 Uiso .
H361 H 0.8129 0.6835 0.6979 0.0440 1.0000 Uiso .
H371 H 0.8837 0.8257 0.6362 0.0633 1.0000 Uiso .
H381 H 1.0279 0.8277 0.5861 0.0620 1.0000 Uiso .
H391 H 1.1110 0.6941 0.6007 0.0562 1.0000 Uiso .
H401 H 1.0468 0.5555 0.6685 0.0400 1.0000 Uiso .
H421 H 1.1121 0.2595 0.7367 0.0401 1.0000 Uiso .
H431 H 1.2992 0.2865 0.7449 0.0568 1.0000 Uiso .
H441 H 1.4509 0.4210 0.8543 0.0548 1.0000 Uiso .
H451 H 1.4144 0.5288 0.9529 0.0502 1.0000 Uiso .
H461 H 1.2277 0.5048 0.9443 0.0448 1.0000 Uiso .
H481 H 0.8838 0.2820 0.9470 0.0441 1.0000 Uiso .
H491 H 0.8945 0.1752 1.0562 0.0570 1.0000 Uiso .
H501 H 1.0282 0.0852 1.0879 0.0739 1.0000 Uiso .
H511 H 1.1528 0.1017 1.0154 0.0693 1.0000 Uiso .
H521 H 1.1458 0.2087 0.9080 0.0508 1.0000 Uiso .
H541 H 0.1604 -0.1842 0.8164 0.0709 0.5000 Uiso .
H542 H 0.2735 -0.1488 0.7949 0.0709 0.5000 Uiso .
H551 H 0.4709 0.0914 1.0653 0.0687 0.5000 Uiso .
H552 H 0.4778 0.1012 0.9694 0.0687 0.5000 Uiso .
H23 H 0.6192 0.1945 0.7688 0.0479 1.0000 Uiso .
H33 H 0.5833 0.3150 0.9307 0.0675 1.0000 Uiso .
H34 H 0.5291 0.2292 0.8512 0.0675 1.0000 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'P ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Br ' -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'W ' -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'B ' 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'F ' 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . W1 . P2 . 79.53(8) yes
P1 . W1 . P3 . 171.06(7) yes
P2 . W1 . P3 . 97.83(8) yes
P1 . W1 . P4 . 102.59(8) yes
P2 . W1 . P4 . 175.73(8) yes
P3 . W1 . P4 . 79.51(8) yes
P1 . W1 . Br1 . 90.06(6) yes
P2 . W1 . Br1 . 90.91(6) yes
P3 . W1 . Br1 . 81.42(6) yes
P4 . W1 . Br1 . 85.40(6) yes
P1 . W1 . N1 . 91.3(2) yes
P2 . W1 . N1 . 91.5(2) yes
P3 . W1 . N1 . 97.3(2) yes
P4 . W1 . N1 . 92.2(2) yes
Br1 . W1 . N1 . 177.4(2) yes
W1 . P1 . C1 . 107.2(3) yes
W1 . P1 . C29 . 112.1(3) yes
C1 . P1 . C29 . 106.2(4) yes
W1 . P1 . C35 . 128.0(3) yes
C1 . P1 . C35 . 98.3(4) yes
C29 . P1 . C35 . 102.7(4) yes
W1 . P2 . C2 . 104.4(3) yes
W1 . P2 . C41 . 122.5(3) yes
C2 . P2 . C41 . 104.3(4) yes
W1 . P2 . C47 . 120.8(3) yes
C2 . P2 . C47 . 101.1(4) yes
C41 . P2 . C47 . 100.7(5) yes
W1 . P3 . C3 . 107.5(3) yes
W1 . P3 . C17 . 120.5(3) yes
C3 . P3 . C17 . 103.7(5) yes
W1 . P3 . C23 . 116.9(3) yes
C3 . P3 . C23 . 105.0(4) yes
C17 . P3 . C23 . 101.5(5) yes
W1 . P4 . C4 . 106.1(3) yes
W1 . P4 . C5 . 119.2(3) yes
C4 . P4 . C5 . 105.8(4) yes
W1 . P4 . C11 . 119.6(3) yes
C4 . P4 . C11 . 101.7(4) yes
C5 . P4 . C11 . 102.5(4) yes
F1 . B1 . F2 . 105.4(9) yes
F1 . B1 . F3 . 109.8(9) yes
F2 . B1 . F3 . 108.1(9) yes
F1 . B1 . F4 . 111.3(10) yes
F2 . B1 . F4 . 119.5(12) yes
F3 . B1 . F4 . 102.5(11) yes
W1 . N1 . N2 . 174.0(6) yes
N1 . N2 . C53 . 122.9(9) yes
N1 . N2 . H23 . 118.636 no
C53 . N2 . H23 . 118.472 no
C53 . N3 . H33 . 120.253 no
C53 . N3 . H34 . 120.226 no
H33 . N3 . H34 . 119.521 no
P1 . C1 . C2 . 111.2(6) yes
P1 . C1 . H11 . 109.037 no
C2 . C1 . H11 . 109.011 no
P1 . C1 . H12 . 109.038 no
C2 . C1 . H12 . 109.018 no
H11 . C1 . H12 . 109.469 no
P2 . C2 . C1 . 108.2(6) yes
P2 . C2 . H21 . 109.783 no
C1 . C2 . H21 . 109.790 no
P2 . C2 . H22 . 109.773 no
C1 . C2 . H22 . 109.776 no
H21 . C2 . H22 . 109.485 no
P3 . C3 . C4 . 108.3(6) yes
P3 . C3 . H31 . 109.759 no
C4 . C3 . H31 . 109.752 no
P3 . C3 . H32 . 109.771 no
C4 . C3 . H32 . 109.775 no
H31 . C3 . H32 . 109.471 no
P4 . C4 . C3 . 112.6(6) yes
P4 . C4 . H41 . 108.677 no
C3 . C4 . H41 . 108.669 no
P4 . C4 . H42 . 108.695 no
C3 . C4 . H42 . 108.689 no
H41 . C4 . H42 . 109.455 no
P4 . C5 . C6 . 118.6(7) yes
P4 . C5 . C10 . 121.9(7) yes
C6 . C5 . C10 . 119.4(9) yes
C5 . C6 . C7 . 120.1(10) yes
C5 . C6 . H61 . 119.951 no
C7 . C6 . H61 . 119.916 no
C6 . C7 . C8 . 120.1(10) yes
C6 . C7 . H71 . 119.940 no
C8 . C7 . H71 . 119.940 no
C7 . C8 . C9 . 119.8(10) yes
C7 . C8 . H81 . 120.117 no
C9 . C8 . H81 . 120.122 no
C8 . C9 . C10 . 120.3(10) yes
C8 . C9 . H91 . 119.845 no
C10 . C9 . H91 . 119.811 no
C5 . C10 . C9 . 120.2(10) yes
C5 . C10 . H101 . 119.878 no
C9 . C10 . H101 . 119.876 no
P4 . C11 . C12 . 123.2(7) yes
P4 . C11 . C16 . 118.4(7) yes
C12 . C11 . C16 . 118.4(9) yes
C11 . C12 . C13 . 121.1(9) yes
C11 . C12 . H121 . 119.417 no
C13 . C12 . H121 . 119.448 no
C12 . C13 . C14 . 119.7(10) yes
C12 . C13 . H131 . 120.168 no
C14 . C13 . H131 . 120.171 no
C13 . C14 . C15 . 120.6(10) yes
C13 . C14 . H141 . 119.713 no
C15 . C14 . H141 . 119.715 no
C14 . C15 . C16 . 119.1(11) yes
C14 . C15 . H151 . 120.432 no
C16 . C15 . H151 . 120.426 no
C11 . C16 . C15 . 121.0(10) yes
C11 . C16 . H161 . 119.490 no
C15 . C16 . H161 . 119.477 no
P3 . C17 . C18 . 121.6(10) yes
P3 . C17 . C22 . 119.0(10) yes
C18 . C17 . C22 . 119.3(11) yes
C17 . C18 . C19 . 121.0(16) yes
C17 . C18 . H181 . 119.481 no
C19 . C18 . H181 . 119.482 no
C18 . C19 . C20 . 120.5(17) yes
C18 . C19 . H191 . 119.700 no
C20 . C19 . H191 . 119.764 no
C19 . C20 . C21 . 120.8(13) yes
C19 . C20 . H201 . 119.534 no
C21 . C20 . H201 . 119.630 no
C20 . C21 . C22 . 117.7(16) yes
C20 . C21 . H211 . 121.067 no
C22 . C21 . H211 . 121.195 no
C17 . C22 . C21 . 120.6(16) yes
C17 . C22 . H221 . 119.741 no
C21 . C22 . H221 . 119.708 no
P3 . C23 . C24 . 122.5(7) yes
P3 . C23 . C28 . 118.3(7) yes
C24 . C23 . C28 . 118.7(9) yes
C23 . C24 . C25 . 120.6(9) yes
C23 . C24 . H241 . 119.680 no
C25 . C24 . H241 . 119.696 no
C24 . C25 . C26 . 120.1(9) yes
C24 . C25 . H251 . 119.960 no
C26 . C25 . H251 . 119.930 no
C25 . C26 . C27 . 119.3(10) yes
C25 . C26 . H261 . 120.337 no
C27 . C26 . H261 . 120.348 no
C26 . C27 . C28 . 121.1(10) yes
C26 . C27 . H271 . 119.442 no
C28 . C27 . H271 . 119.475 no
C23 . C28 . C27 . 120.2(9) yes
C23 . C28 . H281 . 119.930 no
C27 . C28 . H281 . 119.899 no
P1 . C29 . C30 . 123.0(7) yes
P1 . C29 . C34 . 118.5(7) yes
C30 . C29 . C34 . 118.5(9) yes
C29 . C30 . C31 . 118.9(9) yes
C29 . C30 . H301 . 120.525 no
C31 . C30 . H301 . 120.550 no
C30 . C31 . C32 . 121.8(10) yes
C30 . C31 . H311 . 119.090 no
C32 . C31 . H311 . 119.080 no
C31 . C32 . C33 . 119.2(9) yes
C31 . C32 . H321 . 120.424 no
C33 . C32 . H321 . 120.386 no
C32 . C33 . C34 . 119.7(10) yes
C32 . C33 . H331 . 120.147 no
C34 . C33 . H331 . 120.141 no
C29 . C34 . C33 . 121.8(9) yes
C29 . C34 . H341 . 119.085 no
C33 . C34 . H341 . 119.075 no
P1 . C35 . C36 . 122.4(7) yes
P1 . C35 . C40 . 119.5(7) yes
C36 . C35 . C40 . 117.7(9) yes
C35 . C36 . C37 . 120.7(10) yes
C35 . C36 . H361 . 119.648 no
C37 . C36 . H361 . 119.642 no
C36 . C37 . C38 . 119.6(11) yes
C36 . C37 . H371 . 120.196 no
C38 . C37 . H371 . 120.183 no
C37 . C38 . C39 . 122.0(11) yes
C37 . C38 . H381 . 118.979 no
C39 . C38 . H381 . 118.993 no
C38 . C39 . C40 . 118.1(10) yes
C38 . C39 . H391 . 120.914 no
C40 . C39 . H391 . 120.952 no
C35 . C40 . C39 . 121.8(10) yes
C35 . C40 . H401 . 119.121 no
C39 . C40 . H401 . 119.092 no
P2 . C41 . C42 . 120.3(7) yes
P2 . C41 . C46 . 120.8(7) yes
C42 . C41 . C46 . 118.8(9) yes
C41 . C42 . C43 . 121.7(9) yes
C41 . C42 . H421 . 119.168 no
C43 . C42 . H421 . 119.159 no
C42 . C43 . C44 . 119.4(10) yes
C42 . C43 . H431 . 120.276 no
C44 . C43 . H431 . 120.278 no
C43 . C44 . C45 . 119.7(9) yes
C43 . C44 . H441 . 120.175 no
C45 . C44 . H441 . 120.172 no
C44 . C45 . C46 . 121.5(10) yes
C44 . C45 . H451 . 119.277 no
C46 . C45 . H451 . 119.268 no
C41 . C46 . C45 . 118.9(9) yes
C41 . C46 . H461 . 120.531 no
C45 . C46 . H461 . 120.571 no
P2 . C47 . C48 . 117.8(8) yes
P2 . C47 . C52 . 123.6(8) yes
C48 . C47 . C52 . 118.6(9) yes
C47 . C48 . C49 . 119.6(11) yes
C47 . C48 . H481 . 120.207 no
C49 . C48 . H481 . 120.194 no
C48 . C49 . C50 . 119.4(12) yes
C48 . C49 . H491 . 120.289 no
C50 . C49 . H491 . 120.343 no
C49 . C50 . C51 . 121.4(11) yes
C49 . C50 . H501 . 119.267 no
C51 . C50 . H501 . 119.349 no
C50 . C51 . C52 . 119.9(12) yes
C50 . C51 . H511 . 120.052 no
C52 . C51 . H511 . 120.049 no
C47 . C52 . C51 . 121.2(11) yes
C47 . C52 . H521 . 119.426 no
C51 . C52 . H521 . 119.423 no
O1 . C53 . N2 . 122.5(9) yes
O1 . C53 . N3 . 122.8(10) yes
N2 . C53 . N3 . 114.6(10) yes
H541 . C54 . H542 . 109.458 no
H551 . C55 . H552 . 109.468 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P1 . 2.560(2) yes
W1 . P2 . 2.533(2) yes
W1 . P3 . 2.521(2) yes
W1 . P4 . 2.546(2) yes
W1 . Br1 . 2.573(1) yes
W1 . N1 . 1.810(8) yes
P1 . C1 . 1.841(9) yes
P1 . C29 . 1.820(9) yes
P1 . C35 . 1.83(1) yes
P2 . C2 . 1.846(8) yes
P2 . C41 . 1.83(1) yes
P2 . C47 . 1.832(9) yes
P3 . C3 . 1.83(1) yes
P3 . C17 . 1.820(11) yes
P3 . C23 . 1.818(9) yes
P4 . C4 . 1.832(9) yes
P4 . C5 . 1.83(1) yes
P4 . C11 . 1.825(9) yes
B1 . F1 . 1.396(8) yes
B1 . F2 . 1.413(9) yes
B1 . F3 . 1.419(9) yes
B1 . F4 . 1.415(9) yes
O1 . C53 . 1.219(13) yes
N1 . N2 . 1.260(12) yes
N2 . C53 . 1.381(13) yes
N2 . H23 . 0.875 no
N3 . C53 . 1.355(14) yes
N3 . H33 . 0.872 no
N3 . H34 . 0.872 no
C1 . C2 . 1.532(14) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . C4 . 1.505(14) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . C6 . 1.384(13) yes
C5 . C10 . 1.404(14) yes
C6 . C7 . 1.390(15) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.395(17) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.381(17) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.380(16) yes
C9 . H91 . 1.000 no
C10 . H101 . 1.000 no
C11 . C12 . 1.392(14) yes
C11 . C16 . 1.414(14) yes
C12 . C13 . 1.389(15) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.385(17) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.408(18) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.379(16) yes
C15 . H151 . 1.000 no
C16 . H161 . 1.000 no
C17 . C18 . 1.400(17) yes
C17 . C22 . 1.407(18) yes
C18 . C19 . 1.371(19) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.35(3) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.46(3) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.39(2) yes
C21 . H211 . 1.000 no
C22 . H221 . 1.000 no
C23 . C24 . 1.388(13) yes
C23 . C28 . 1.399(14) yes
C24 . C25 . 1.411(15) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.387(16) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.375(15) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.400(15) yes
C27 . H271 . 1.000 no
C28 . H281 . 1.000 no
C29 . C30 . 1.407(14) yes
C29 . C34 . 1.372(14) yes
C30 . C31 . 1.393(14) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.361(15) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.388(16) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.381(15) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C35 . C36 . 1.385(14) yes
C35 . C40 . 1.403(14) yes
C36 . C37 . 1.387(15) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.363(18) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.369(17) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.383(14) yes
C39 . H391 . 1.000 no
C40 . H401 . 1.000 no
C41 . C42 . 1.378(13) yes
C41 . C46 . 1.417(14) yes
C42 . C43 . 1.396(14) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.379(16) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.389(16) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.387(14) yes
C45 . H451 . 1.000 no
C46 . H461 . 1.000 no
C47 . C48 . 1.426(15) yes
C47 . C52 . 1.367(15) yes
C48 . C49 . 1.385(16) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.38(2) yes
C49 . H491 . 1.000 no
C50 . C51 . 1.36(2) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.381(16) yes
C51 . H511 . 1.000 no
C52 . H521 . 1.000 no
Cl2 . Cl4 . 1.01(1) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
