#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:00:02 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/78/4087838.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_4087838
loop_
_publ_author_name
'Hill, Anthony F.'
'Ward, Jas S.'
'Xiong, Yaoyao'
_publ_section_title
;
 Synthesis of a Stable Methylidyne Complex
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5057
_journal_paper_doi               10.1021/acs.organomet.5b00635
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C30 H48.75 Br1 Cl0.25 O2 P2 W1'
_chemical_formula_sum            'C30 H48.75 Br Cl0.25 O2 P2 W'
_chemical_formula_weight         776.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-06-05
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 91.4051(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.80970(10)
_cell_length_b                   17.8580(2)
_cell_length_c                   15.5440(2)
_cell_measurement_reflns_used    28870
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     3277.21(6)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60223
_diffrn_reflns_theta_full        71.155
_diffrn_reflns_theta_max         72.607
_diffrn_reflns_theta_min         3.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.247
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.036
_refine_diff_density_max         3.29
_refine_diff_density_min         -2.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9447
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0009231
_refine_ls_shift/su_mean         0.0000305
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.320E+04 0.507E+04 0.324E+04 0.140E+04 336. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1504
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1504
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6170
_reflns_number_total             6470
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.37
_oxford_diffrn_Wilson_scale      0.23
_oxford_refine_ls_r_factor_ref   0.0691
_oxford_refine_ls_scale          2.231(18)
_oxford_reflns_number_all        6443
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title
'C:\Users\Jas\Desktop\JX046(2)\Da At 20:27 on'
_cod_data_source_file            om5b00635_si_002.cif
_cod_data_source_block           Comp_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C30 H48.75 Br1 Cl0.25 O2 P2 W1'
_cod_database_code               4087838
_iucr_refine_instruction_details_constraints
;
#
# Punched on 05/06/14 at 21:00:04
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(1, OCC) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 05/06/14 at 21:00:04
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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
Br1 Br 0.85900(9) 0.67695(6) 0.57953(6) 0.0585 1.0000 Uani
Cl1 Cl 0.9602(8) 1.0139(5) 0.3648(5) 0.0502 0.2500 Uani
O3 O 0.7655(7) 0.8830(4) 0.6584(4) 0.0666 1.0000 Uani
O4 O 1.1358(6) 0.8070(4) 0.6278(4) 0.0603 1.0000 Uani
P1 P 0.99925(16) 0.73713(13) 0.39099(12) 0.0392 1.0000 Uani
P2 P 0.74395(17) 0.80863(14) 0.40570(14) 0.0448 1.0000 Uani
W1 W 0.90932(3) 0.80804(2) 0.51252(2) 0.0396 1.0000 Uani
C1 C 0.9495(7) 0.9020(6) 0.4809(6) 0.0524 1.0000 Uani
C2 C 0.9818(9) 0.9766(6) 0.4703(6) 0.0598 1.0000 Uani
C3 C 0.8164(8) 0.8549(6) 0.6070(6) 0.0535 1.0000 Uani
C4 C 1.0546(9) 0.8050(5) 0.5874(6) 0.0482 1.0000 Uani
C5 C 0.8879(7) 0.7168(6) 0.3075(6) 0.0524 1.0000 Uani
C6 C 0.7961(7) 0.7770(6) 0.3005(5) 0.0543 1.0000 Uani
C11 C 1.1142(7) 0.7866(5) 0.3331(5) 0.0440 1.0000 Uani
C12 C 1.2035(7) 0.8192(6) 0.3958(6) 0.0513 1.0000 Uani
C13 C 1.2980(8) 0.8565(6) 0.3490(7) 0.0607 1.0000 Uani
C14 C 1.2543(9) 0.9180(7) 0.2904(7) 0.0700 1.0000 Uani
C15 C 1.1634(9) 0.8879(7) 0.2278(7) 0.0653 1.0000 Uani
C16 C 1.0669(7) 0.8488(6) 0.2746(6) 0.0540 1.0000 Uani
C21 C 1.0533(7) 0.6414(5) 0.4110(5) 0.0436 1.0000 Uani
C22 C 1.1441(7) 0.6365(5) 0.4838(5) 0.0464 1.0000 Uani
C23 C 1.1784(7) 0.5558(5) 0.5018(6) 0.0513 1.0000 Uani
C24 C 1.2188(8) 0.5171(5) 0.4219(7) 0.0544 1.0000 Uani
C25 C 1.1283(8) 0.5196(6) 0.3502(7) 0.0590 1.0000 Uani
C26 C 1.0923(8) 0.5990(6) 0.3307(6) 0.0549 1.0000 Uani
C31 C 0.6945(7) 0.9044(6) 0.3739(5) 0.0500 1.0000 Uani
C32 C 0.6092(8) 0.9063(7) 0.2983(6) 0.0669 1.0000 Uani
C33 C 0.5837(9) 0.9866(8) 0.2706(7) 0.0775 1.0000 Uani
C34 C 0.5456(9) 1.0348(8) 0.3436(8) 0.0795 1.0000 Uani
C35 C 0.6332(10) 1.0341(7) 0.4182(7) 0.0694 1.0000 Uani
C36 C 0.6557(9) 0.9529(6) 0.4482(6) 0.0583 1.0000 Uani
C41 C 0.6151(7) 0.7523(7) 0.4265(6) 0.0572 1.0000 Uani
C42 C 0.5776(8) 0.7635(6) 0.5169(7) 0.0611 1.0000 Uani
C43 C 0.4730(9) 0.7171(9) 0.5389(9) 0.0844 1.0000 Uani
C44 C 0.4943(10) 0.6347(8) 0.5201(10) 0.0859 1.0000 Uani
C45 C 0.5273(11) 0.6233(9) 0.4285(10) 0.0936 1.0000 Uani
C46 C 0.6337(9) 0.6693(7) 0.4077(7) 0.0675 1.0000 Uani
H21 H 0.9755 0.9956 0.4131 0.0714 0.7500 Uiso
H51 H 0.8512 0.6687 0.3217 0.0641 1.0000 Uiso
H52 H 0.9230 0.7108 0.2516 0.0642 1.0000 Uiso
H61 H 0.8269 0.8204 0.2707 0.0669 1.0000 Uiso
H62 H 0.7319 0.7578 0.2660 0.0671 1.0000 Uiso
H111 H 1.1515 0.7494 0.2962 0.0529 1.0000 Uiso
H121 H 1.1676 0.8562 0.4336 0.0642 1.0000 Uiso
H122 H 1.2347 0.7792 0.4329 0.0639 1.0000 Uiso
H131 H 1.3348 0.8187 0.3127 0.0740 1.0000 Uiso
H132 H 1.3547 0.8761 0.3899 0.0740 1.0000 Uiso
H141 H 1.2222 0.9589 0.3245 0.0842 1.0000 Uiso
H142 H 1.3163 0.9395 0.2573 0.0840 1.0000 Uiso
H151 H 1.1320 0.9294 0.1924 0.0789 1.0000 Uiso
H152 H 1.1974 0.8521 0.1876 0.0791 1.0000 Uiso
H161 H 1.0125 0.8291 0.2324 0.0660 1.0000 Uiso
H162 H 1.0288 0.8873 0.3093 0.0659 1.0000 Uiso
H211 H 0.9877 0.6135 0.4322 0.0522 1.0000 Uiso
H221 H 1.1158 0.6599 0.5354 0.0549 1.0000 Uiso
H222 H 1.2109 0.6641 0.4656 0.0552 1.0000 Uiso
H231 H 1.1126 0.5299 0.5236 0.0621 1.0000 Uiso
H232 H 1.2388 0.5559 0.5467 0.0621 1.0000 Uiso
H241 H 1.2862 0.5419 0.4014 0.0672 1.0000 Uiso
H242 H 1.2382 0.4651 0.4346 0.0671 1.0000 Uiso
H251 H 1.0628 0.4910 0.3694 0.0701 1.0000 Uiso
H252 H 1.1557 0.4955 0.2990 0.0701 1.0000 Uiso
H261 H 1.0321 0.5988 0.2867 0.0651 1.0000 Uiso
H262 H 1.1575 0.6260 0.3069 0.0650 1.0000 Uiso
H311 H 0.7636 0.9302 0.3530 0.0611 1.0000 Uiso
H321 H 0.5382 0.8812 0.3149 0.0801 1.0000 Uiso
H322 H 0.6392 0.8777 0.2496 0.0801 1.0000 Uiso
H331 H 0.6526 1.0082 0.2465 0.0930 1.0000 Uiso
H332 H 0.5254 0.9862 0.2244 0.0930 1.0000 Uiso
H341 H 0.4728 1.0173 0.3643 0.0921 1.0000 Uiso
H342 H 0.5344 1.0871 0.3232 0.0920 1.0000 Uiso
H351 H 0.7051 1.0566 0.3985 0.0870 1.0000 Uiso
H352 H 0.6078 1.0658 0.4663 0.0871 1.0000 Uiso
H361 H 0.7134 0.9528 0.4953 0.0710 1.0000 Uiso
H362 H 0.5864 0.9323 0.4717 0.0710 1.0000 Uiso
H411 H 0.5529 0.7704 0.3872 0.0690 1.0000 Uiso
H421 H 0.5599 0.8168 0.5263 0.0760 1.0000 Uiso
H422 H 0.6392 0.7502 0.5573 0.0759 1.0000 Uiso
H431 H 0.4085 0.7340 0.5039 0.1031 1.0000 Uiso
H432 H 0.4544 0.7246 0.5997 0.1030 1.0000 Uiso
H441 H 0.4272 0.6052 0.5331 0.1020 1.0000 Uiso
H442 H 0.5567 0.6170 0.5591 0.1020 1.0000 Uiso
H451 H 0.4654 0.6371 0.3903 0.1150 1.0000 Uiso
H452 H 0.5440 0.5693 0.4188 0.1150 1.0000 Uiso
H461 H 0.6514 0.6623 0.3465 0.0830 1.0000 Uiso
H462 H 0.6978 0.6517 0.4420 0.0830 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 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -5.4734 5.5774 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
W1 . P1 C5 . 108.4(3) yes
W1 . P1 C11 . 116.5(3) yes
C5 . P1 C11 . 105.4(4) yes
W1 . P1 C21 . 119.2(3) yes
C5 . P1 C21 . 99.9(4) yes
C11 . P1 C21 . 105.4(4) yes
W1 . P2 C6 . 108.1(3) yes
W1 . P2 C31 . 114.1(3) yes
C6 . P2 C31 . 98.9(4) yes
W1 . P2 C41 . 120.3(3) yes
C6 . P2 C41 . 106.3(5) yes
C31 . P2 C41 . 106.8(4) yes
P2 . W1 P1 . 81.00(7) yes
P2 . W1 Br1 . 94.88(6) yes
P1 . W1 Br1 . 87.33(6) yes
P2 . W1 C1 . 91.2(3) yes
P1 . W1 C1 . 98.2(3) yes
Br1 . W1 C1 . 172.4(3) yes
P2 . W1 C3 . 92.9(3) yes
P1 . W1 C3 . 171.3(3) yes
Br1 . W1 C3 . 87.1(3) yes
C1 . W1 C3 . 88.0(4) yes
P2 . W1 C4 . 173.5(2) yes
P1 . W1 C4 . 92.9(2) yes
Br1 . W1 C4 . 86.9(2) yes
C1 . W1 C4 . 87.6(4) yes
C3 . W1 C4 . 93.4(3) yes
W1 . C1 C2 . 171.0(8) yes
Cl1 . C2 C1 . 115.6(7) yes
Cl1 . C2 C2 2_776 116.5(12) yes
C1 . C2 C2 2_776 127.7(13) yes
C1 . C2 H21 . 115.8 no
C2 2_776 C2 H21 . 116.5 no
W1 . C3 O3 . 177.8(9) yes
W1 . C4 O4 . 176.6(8) yes
P1 . C5 C6 . 113.6(6) yes
P1 . C5 H51 . 108.7 no
C6 . C5 H51 . 108.2 no
P1 . C5 H52 . 109.5 no
C6 . C5 H52 . 109.2 no
H51 . C5 H52 . 107.4 no
C5 . C6 P2 . 113.8(6) yes
C5 . C6 H61 . 108.7 no
P2 . C6 H61 . 108.3 no
C5 . C6 H62 . 109.3 no
P2 . C6 H62 . 108.7 no
H61 . C6 H62 . 108.0 no
P1 . C11 C12 . 111.6(6) yes
P1 . C11 C16 . 111.7(6) yes
C12 . C11 C16 . 109.7(8) yes
P1 . C11 H111 . 107.5 no
C12 . C11 H111 . 108.3 no
C16 . C11 H111 . 107.7 no
C11 . C12 C13 . 111.5(8) yes
C11 . C12 H121 . 109.5 no
C13 . C12 H121 . 108.9 no
C11 . C12 H122 . 109.9 no
C13 . C12 H122 . 109.5 no
H121 . C12 H122 . 107.3 no
C12 . C13 C14 . 111.6(8) yes
C12 . C13 H131 . 108.4 no
C14 . C13 H131 . 107.6 no
C12 . C13 H132 . 110.4 no
C14 . C13 H132 . 110.5 no
H131 . C13 H132 . 108.2 no
C13 . C14 C15 . 110.6(9) yes
C13 . C14 H141 . 110.2 no
C15 . C14 H141 . 109.3 no
C13 . C14 H142 . 110.6 no
C15 . C14 H142 . 108.9 no
H141 . C14 H142 . 107.1 no
C14 . C15 C16 . 112.1(8) yes
C14 . C15 H151 . 109.7 no
C16 . C15 H151 . 109.4 no
C14 . C15 H152 . 110.0 no
C16 . C15 H152 . 108.9 no
H151 . C15 H152 . 106.6 no
C15 . C16 C11 . 110.3(7) yes
C15 . C16 H161 . 109.3 no
C11 . C16 H161 . 111.2 no
C15 . C16 H162 . 107.3 no
C11 . C16 H162 . 110.1 no
H161 . C16 H162 . 108.5 no
P1 . C21 C22 . 114.0(6) yes
P1 . C21 C26 . 115.3(7) yes
C22 . C21 C26 . 110.5(7) yes
P1 . C21 H211 . 104.6 no
C22 . C21 H211 . 105.2 no
C26 . C21 H211 . 106.1 no
C21 . C22 C23 . 111.4(7) yes
C21 . C22 H221 . 109.6 no
C23 . C22 H221 . 110.6 no
C21 . C22 H222 . 108.0 no
C23 . C22 H222 . 108.4 no
H221 . C22 H222 . 108.7 no
C22 . C23 C24 . 111.8(8) yes
C22 . C23 H231 . 107.6 no
C24 . C23 H231 . 110.0 no
C22 . C23 H232 . 108.2 no
C24 . C23 H232 . 110.2 no
H231 . C23 H232 . 108.9 no
C23 . C24 C25 . 111.0(8) yes
C23 . C24 H241 . 109.9 no
C25 . C24 H241 . 108.1 no
C23 . C24 H242 . 110.3 no
C25 . C24 H242 . 109.4 no
H241 . C24 H242 . 108.1 no
C24 . C25 C26 . 111.3(8) yes
C24 . C25 H251 . 107.9 no
C26 . C25 H251 . 109.2 no
C24 . C25 H252 . 110.3 no
C26 . C25 H252 . 110.5 no
H251 . C25 H252 . 107.5 no
C21 . C26 C25 . 112.8(8) yes
C21 . C26 H261 . 110.0 no
C25 . C26 H261 . 109.5 no
C21 . C26 H262 . 108.4 no
C25 . C26 H262 . 108.3 no
H261 . C26 H262 . 107.5 no
P2 . C31 C32 . 114.7(8) yes
P2 . C31 C36 . 114.6(6) yes
C32 . C31 C36 . 111.5(8) yes
P2 . C31 H311 . 104.8 no
C32 . C31 H311 . 105.6 no
C36 . C31 H311 . 104.4 no
C31 . C32 C33 . 111.0(10) yes
C31 . C32 H321 . 109.7 no
C33 . C32 H321 . 109.7 no
C31 . C32 H322 . 109.6 no
C33 . C32 H322 . 110.0 no
H321 . C32 H322 . 106.7 no
C32 . C33 C34 . 112.7(9) yes
C32 . C33 H331 . 108.5 no
C34 . C33 H331 . 109.2 no
C32 . C33 H332 . 109.2 no
C34 . C33 H332 . 109.8 no
H331 . C33 H332 . 107.2 no
C33 . C34 C35 . 111.0(9) yes
C33 . C34 H341 . 110.3 no
C35 . C34 H341 . 109.3 no
C33 . C34 H342 . 109.7 no
C35 . C34 H342 . 109.3 no
H341 . C34 H342 . 107.1 no
C34 . C35 C36 . 110.1(10) yes
C34 . C35 H351 . 109.1 no
C36 . C35 H351 . 109.3 no
C34 . C35 H352 . 110.8 no
C36 . C35 H352 . 111.2 no
H351 . C35 H352 . 106.2 no
C35 . C36 C31 . 110.9(8) yes
C35 . C36 H361 . 109.6 no
C31 . C36 H361 . 110.3 no
C35 . C36 H362 . 109.0 no
C31 . C36 H362 . 109.9 no
H361 . C36 H362 . 107.0 no
P2 . C41 C42 . 110.7(7) yes
P2 . C41 C46 . 111.7(7) yes
C42 . C41 C46 . 110.8(9) yes
P2 . C41 H411 . 108.1 no
C42 . C41 H411 . 107.6 no
C46 . C41 H411 . 107.7 no
C41 . C42 C43 . 113.3(10) yes
C41 . C42 H421 . 109.6 no
C43 . C42 H421 . 108.3 no
C41 . C42 H422 . 109.7 no
C43 . C42 H422 . 108.5 no
H421 . C42 H422 . 107.2 no
C42 . C43 C44 . 110.0(10) yes
C42 . C43 H431 . 109.4 no
C44 . C43 H431 . 108.9 no
C42 . C43 H432 . 109.9 no
C44 . C43 H432 . 110.9 no
H431 . C43 H432 . 107.7 no
C43 . C44 C45 . 111.2(11) yes
C43 . C44 H441 . 110.1 no
C45 . C44 H441 . 110.7 no
C43 . C44 H442 . 108.3 no
C45 . C44 H442 . 109.3 no
H441 . C44 H442 . 107.1 no
C44 . C45 C46 . 111.0(10) yes
C44 . C45 H451 . 109.8 no
C46 . C45 H451 . 110.1 no
C44 . C45 H452 . 109.4 no
C46 . C45 H452 . 108.6 no
H451 . C45 H452 . 107.9 no
C45 . C46 C41 . 110.8(10) yes
C45 . C46 H461 . 109.1 no
C41 . C46 H461 . 109.9 no
C45 . C46 H462 . 110.0 no
C41 . C46 H462 . 108.9 no
H461 . C46 H462 . 108.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 W1 . 2.6361(12) yes
Cl1 C2 . 1.782(12) yes
O3 C3 . 1.129(11) yes
O4 C4 . 1.134(11) yes
P1 W1 . 2.529(2) yes
P1 C5 . 1.860(9) yes
P1 C11 . 1.869(8) yes
P1 C21 . 1.848(10) yes
P2 W1 . 2.532(2) yes
P2 C6 . 1.849(9) yes
P2 C31 . 1.871(10) yes
P2 C41 . 1.859(9) yes
W1 C1 . 1.815(11) yes
W1 C3 . 2.035(10) yes
W1 C4 . 2.051(10) yes
C1 C2 . 1.396(15) yes
C2 C2 2_776 1.31(2) yes
C2 H21 . 0.953 no
C5 C6 . 1.529(14) yes
C5 H51 . 0.990 no
C5 H52 . 0.978 no
C6 H61 . 0.978 no
C6 H62 . 0.980 no
C11 C12 . 1.533(11) yes
C11 C16 . 1.532(13) yes
C11 H111 . 0.989 no
C12 C13 . 1.504(12) yes
C12 H121 . 0.986 no
C12 H122 . 0.983 no
C13 C14 . 1.509(15) yes
C13 H131 . 0.987 no
C13 H132 . 0.977 no
C14 C15 . 1.529(15) yes
C14 H141 . 0.984 no
C14 H142 . 0.982 no
C15 C16 . 1.534(13) yes
C15 H151 . 0.990 no
C15 H152 . 0.986 no
C16 H161 . 0.973 no
C16 H162 . 0.990 no
C21 C22 . 1.543(11) yes
C21 C26 . 1.540(11) yes
C21 H211 . 0.985 no
C22 C23 . 1.522(13) yes
C22 H221 . 0.970 no
C22 H222 . 0.978 no
C23 C24 . 1.508(13) yes
C23 H231 . 0.972 no
C23 H232 . 0.986 no
C24 C25 . 1.526(14) yes
C24 H241 . 0.972 no
C24 H242 . 0.974 no
C25 C26 . 1.510(15) yes
C25 H251 . 0.980 no
C25 H252 . 0.967 no
C26 H261 . 0.975 no
C26 H262 . 0.988 no
C31 C32 . 1.528(13) yes
C31 C36 . 1.523(14) yes
C31 H311 . 0.998 no
C32 C33 . 1.526(18) yes
C32 H321 . 0.990 no
C32 H322 . 0.987 no
C33 C34 . 1.502(19) yes
C33 H331 . 0.983 no
C33 H332 . 0.983 no
C34 C35 . 1.535(16) yes
C34 H341 . 0.978 no
C34 H342 . 0.994 no
C35 C36 . 1.545(15) yes
C35 H351 . 0.995 no
C35 H352 . 0.990 no
C36 H361 . 0.987 no
C36 H362 . 0.976 no
C41 C42 . 1.498(14) yes
C41 C46 . 1.528(17) yes
C41 H411 . 0.998 no
C42 C43 . 1.532(14) yes
C42 H421 . 0.987 no
C42 H422 . 0.978 no
C43 C44 . 1.52(2) yes
C43 H431 . 0.973 no
C43 H432 . 0.985 no
C44 C45 . 1.50(2) yes
C44 H441 . 0.977 no
C44 H442 . 0.994 no
C45 C46 . 1.543(15) yes
C45 H451 . 0.963 no
C45 H452 . 0.995 no
C46 H461 . 0.988 no
C46 H462 . 0.968 no
