#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008109.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_7008109
loop_
_publ_author_name
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Nairn, Alison K.'
'Robbie, Alasdair J.'
_publ_section_title
;
 Preparation and characterization of diarylphosphazene and
 diarylphosphinohydrazide complexes of titanium, tungsten and ruthenium
 and phosphorylketimido complexes of rhenium.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              680
_journal_page_last               693
_journal_paper_doi               10.1039/b417068g
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C52 H46 Br2 N2 O1 P3 Re1, 0.708(C2 H3 N) '
_chemical_formula_sum            'C53.416 H48.124 Br2 N2.708 O P3 Re'
_chemical_formula_weight         1182.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.5875(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2069(2)
_cell_length_b                   13.4521(2)
_cell_length_c                   24.6870(3)
_cell_measurement_reflns_used    53221
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     4864.35(11)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53221
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         5.118
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.281
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       ' tablet '
_exptl_crystal_F_000             2342.307
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.017660
_refine_ls_structure_factor_coef F
_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:
0.354 0.131 0.166
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0605
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0352
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                6802
_reflns_number_total             11075
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b417068g.txt
_cod_data_source_block           arc731
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C53.416 H48.124 Br2 N2.708 O1 P3 Re1 '
_cod_database_code               7008109
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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
_atom_site_disorder_group
Re1 Re 0.50793(1) 0.32418(1) 0.25868(1) 0.0268 1.0000 Uani .
Br1 Br 0.60518(4) 0.16207(4) 0.28175(3) 0.0471 1.0000 Uani .
Br2 Br 0.35944(4) 0.22427(4) 0.24306(2) 0.0384 1.0000 Uani .
N1 N 0.4580(3) 0.4463(3) 0.24255(17) 0.0304 1.0000 Uani .
C1 C 0.4296(3) 0.5358(4) 0.2319(2) 0.0305 1.0000 Uani .
C2 C 0.3282(4) 0.5566(4) 0.2079(2) 0.0378 1.0000 Uani .
P1 P 0.51425(8) 0.6334(1) 0.24669(6) 0.0298 1.0000 Uani .
O1 O 0.5997(2) 0.6054(3) 0.28936(16) 0.0356 1.0000 Uani .
C3 C 0.5365(4) 0.6704(4) 0.1811(2) 0.0348 1.0000 Uani .
C4 C 0.6241(4) 0.7014(4) 0.1822(3) 0.0391 1.0000 Uani .
C5 C 0.6433(4) 0.7315(4) 0.1325(3) 0.0433 1.0000 Uani .
C6 C 0.5774(5) 0.7302(4) 0.0826(3) 0.0461 1.0000 Uani .
C7 C 0.4901(5) 0.6982(6) 0.0810(3) 0.0567 1.0000 Uani .
C8 C 0.4691(4) 0.6682(5) 0.1300(3) 0.0472 1.0000 Uani .
C9 C 0.4593(4) 0.7394(4) 0.2691(2) 0.0356 1.0000 Uani .
C10 C 0.4711(4) 0.8347(4) 0.2504(3) 0.0401 1.0000 Uani .
C11 C 0.4377(4) 0.9164(5) 0.2736(3) 0.0516 1.0000 Uani .
C12 C 0.3918(4) 0.9024(6) 0.3137(3) 0.0612 1.0000 Uani .
C13 C 0.3787(5) 0.8073(6) 0.3319(3) 0.0604 1.0000 Uani .
C14 C 0.4140(5) 0.7255(5) 0.3102(3) 0.0511 1.0000 Uani .
N2 N 0.6370(3) 0.3838(3) 0.27728(18) 0.0297 1.0000 Uani .
C15 C 0.7048(4) 0.4244(4) 0.2866(2) 0.0372 1.0000 Uani .
C16 C 0.7918(4) 0.4771(5) 0.2980(3) 0.0497 1.0000 Uani .
P2 P 0.51822(8) 0.30294(9) 0.16247(6) 0.0276 1.0000 Uani .
C17 C 0.4318(3) 0.3670(4) 0.1066(2) 0.0309 1.0000 Uani .
C18 C 0.4483(4) 0.3994(4) 0.0567(2) 0.0366 1.0000 Uani .
C19 C 0.3798(4) 0.4429(5) 0.0153(2) 0.0439 1.0000 Uani .
C20 C 0.2930(4) 0.4515(5) 0.0218(3) 0.0494 1.0000 Uani .
C21 C 0.2754(4) 0.4171(6) 0.0702(3) 0.0583 1.0000 Uani .
C22 C 0.3448(4) 0.3745(5) 0.1127(3) 0.0443 1.0000 Uani .
C23 C 0.5111(3) 0.1779(4) 0.1314(2) 0.0327 1.0000 Uani .
C24 C 0.5471(4) 0.1599(4) 0.0860(3) 0.0419 1.0000 Uani .
C25 C 0.5409(4) 0.0650(5) 0.0626(3) 0.0513 1.0000 Uani .
C26 C 0.4973(4) -0.0101(4) 0.0830(3) 0.0499 1.0000 Uani .
C27 C 0.4600(4) 0.0070(4) 0.1258(3) 0.0459 1.0000 Uani .
C28 C 0.4666(4) 0.1020(4) 0.1511(2) 0.0378 1.0000 Uani .
C29 C 0.6275(3) 0.3477(4) 0.1545(2) 0.0309 1.0000 Uani .
C30 C 0.6408(3) 0.4465(4) 0.1423(2) 0.0324 1.0000 Uani .
C31 C 0.7268(4) 0.4798(4) 0.1416(2) 0.0373 1.0000 Uani .
C32 C 0.8006(4) 0.4165(5) 0.1535(3) 0.0467 1.0000 Uani .
C33 C 0.7886(4) 0.3186(5) 0.1678(3) 0.0504 1.0000 Uani .
C34 C 0.7040(4) 0.2844(4) 0.1683(3) 0.0419 1.0000 Uani .
P3 P 0.50425(9) 0.33590(11) 0.35642(6) 0.0331 1.0000 Uani .
C35 C 0.4268(4) 0.4319(5) 0.3700(2) 0.0385 1.0000 Uani .
C36 C 0.3402(4) 0.4406(5) 0.3320(2) 0.0375 1.0000 Uani .
C37 C 0.2770(4) 0.5068(5) 0.3425(2) 0.0457 1.0000 Uani .
C38 C 0.2984(4) 0.5656(6) 0.3903(3) 0.0558 1.0000 Uani .
C39 C 0.3838(4) 0.5570(6) 0.4283(3) 0.0585 1.0000 Uani .
C40 C 0.4476(4) 0.4912(6) 0.4180(3) 0.0494 1.0000 Uani .
C41 C 0.4687(6) 0.2222(6) 0.3862(4) 0.0385(19) 0.708(9) Uiso 1
C42 C 0.3939(6) 0.2220(7) 0.4085(4) 0.051(2) 0.708(9) Uiso 1
C43 C 0.3727(7) 0.1369(8) 0.4350(5) 0.063(2) 0.708(9) Uiso 1
C44 C 0.4271(7) 0.0546(7) 0.4411(5) 0.061(2) 0.708(9) Uiso 1
C45 C 0.5045(7) 0.0516(7) 0.4211(4) 0.055(2) 0.708(9) Uiso 1
C46 C 0.5245(6) 0.1347(6) 0.3926(4) 0.048(2) 0.708(9) Uiso 1
C91 C 0.464(2) 0.2473(17) 0.4012(11) 0.076(6) 0.292(9) Uiso 2
C92 C 0.447(2) 0.2734(16) 0.4524(11) 0.082(6) 0.292(9) Uiso 2
C93 C 0.429(2) 0.2018(19) 0.488(1) 0.087(6) 0.292(9) Uiso 2
C94 C 0.427(2) 0.1029(18) 0.4736(12) 0.086(6) 0.292(9) Uiso 2
C95 C 0.452(3) 0.0753(16) 0.4250(12) 0.083(6) 0.292(9) Uiso 2
C96 C 0.469(2) 0.1486(19) 0.389(1) 0.078(5) 0.292(9) Uiso 2
C47 C 0.6139(3) 0.3663(4) 0.4063(2) 0.0322 1.0000 Uani .
C48 C 0.6615(4) 0.3026(4) 0.4478(2) 0.0391 1.0000 Uani .
C49 C 0.7461(4) 0.3296(6) 0.4833(2) 0.0486 1.0000 Uani .
C50 C 0.7812(4) 0.4207(6) 0.4778(3) 0.0506 1.0000 Uani .
C51 C 0.7355(4) 0.4855(5) 0.4366(3) 0.0518 1.0000 Uani .
C52 C 0.6525(4) 0.4585(5) 0.4005(3) 0.0443 1.0000 Uani .
N3 N 0.2154(7) 0.246(1) 0.5179(6) 0.1010 0.708(9) Uani 1
C53 C 0.294(1) 0.260(1) 0.5412(6) 0.0823 0.708(9) Uani 1
C54 C 0.3923(9) 0.2781(11) 0.5697(7) 0.0943 0.708(9) Uani 1
H21 H 0.3184 0.6298 0.2022 0.0444 1.0000 Uiso .
H22 H 0.2941 0.5321 0.2347 0.0444 1.0000 Uiso .
H23 H 0.3055 0.5216 0.1711 0.0444 1.0000 Uiso .
H41 H 0.6732 0.7021 0.2185 0.0478 1.0000 Uiso .
H51 H 0.7063 0.7543 0.1335 0.0547 1.0000 Uiso .
H61 H 0.5920 0.7523 0.0474 0.0589 1.0000 Uiso .
H71 H 0.4418 0.6967 0.0444 0.0689 1.0000 Uiso .
H81 H 0.4060 0.6452 0.1287 0.0562 1.0000 Uiso .
H101 H 0.5034 0.8447 0.2205 0.0469 1.0000 Uiso .
H111 H 0.4473 0.9851 0.2609 0.0590 1.0000 Uiso .
H121 H 0.3675 0.9610 0.3299 0.0702 1.0000 Uiso .
H131 H 0.3440 0.7976 0.3605 0.0744 1.0000 Uiso .
H141 H 0.4066 0.6571 0.3244 0.0639 1.0000 Uiso .
H161 H 0.8138 0.4776 0.2633 0.0573 1.0000 Uiso .
H162 H 0.8377 0.4428 0.3290 0.0573 1.0000 Uiso .
H163 H 0.7834 0.5471 0.3094 0.0573 1.0000 Uiso .
H181 H 0.5104 0.3909 0.0507 0.0443 1.0000 Uiso .
H191 H 0.3932 0.4684 -0.0197 0.0521 1.0000 Uiso .
H201 H 0.2433 0.4825 -0.0084 0.0566 1.0000 Uiso .
H211 H 0.2124 0.4227 0.0751 0.0689 1.0000 Uiso .
H221 H 0.3312 0.3494 0.1477 0.0524 1.0000 Uiso .
H241 H 0.5772 0.2148 0.0704 0.0501 1.0000 Uiso .
H251 H 0.5683 0.0515 0.0308 0.0607 1.0000 Uiso .
H261 H 0.4932 -0.0779 0.0658 0.0558 1.0000 Uiso .
H271 H 0.4275 -0.0478 0.1398 0.0516 1.0000 Uiso .
H281 H 0.4391 0.1143 0.1830 0.0435 1.0000 Uiso .
H301 H 0.5881 0.4937 0.1340 0.0392 1.0000 Uiso .
H311 H 0.7353 0.5509 0.1322 0.0438 1.0000 Uiso .
H321 H 0.8621 0.4408 0.1520 0.0561 1.0000 Uiso .
H331 H 0.8422 0.2726 0.1777 0.0590 1.0000 Uiso .
H341 H 0.6965 0.2136 0.1785 0.0479 1.0000 Uiso .
H361 H 0.3241 0.3990 0.2972 0.0453 1.0000 Uiso .
H371 H 0.2152 0.5122 0.3153 0.0550 1.0000 Uiso .
H381 H 0.2527 0.6139 0.3975 0.0692 1.0000 Uiso .
H391 H 0.3994 0.5984 0.4632 0.0710 1.0000 Uiso .
H401 H 0.5092 0.4862 0.4454 0.0597 1.0000 Uiso .
H421 H 0.3552 0.2828 0.4056 0.0617 0.708 Uiso 1
H431 H 0.3175 0.1364 0.4497 0.0753 0.708 Uiso 1
H441 H 0.4109 -0.0053 0.4605 0.0737 0.708 Uiso 1
H451 H 0.5446 -0.0085 0.4270 0.0666 0.708 Uiso 1
H461 H 0.5784 0.1332 0.3766 0.0576 0.708 Uiso 1
H921 H 0.4484 0.3451 0.4633 0.0981 0.292 Uiso 2
H931 H 0.4167 0.2218 0.5248 0.1042 0.292 Uiso 2
H941 H 0.4094 0.0510 0.4976 0.1031 0.292 Uiso 2
H951 H 0.4579 0.0034 0.4161 0.0997 0.292 Uiso 2
H961 H 0.4842 0.1288 0.3534 0.0931 0.292 Uiso 2
H481 H 0.6350 0.2361 0.4525 0.0474 1.0000 Uiso .
H491 H 0.7807 0.2822 0.5125 0.0577 1.0000 Uiso .
H501 H 0.8409 0.4410 0.5039 0.0591 1.0000 Uiso .
H511 H 0.7623 0.5521 0.4329 0.0621 1.0000 Uiso .
H521 H 0.6202 0.5052 0.3701 0.0517 1.0000 Uiso .
H541 H 0.3976 0.3205 0.6035 0.1118 0.708 Uiso 1
H542 H 0.4234 0.2128 0.5814 0.1118 0.708 Uiso 1
H543 H 0.4218 0.3122 0.5431 0.1118 0.708 Uiso 1
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
'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
'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
'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
'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
'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
'Re  ' -1.0185 7.2310 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417
52.0861 10.4720 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
Br1 . Re1 . Br2 . 91.107(19) yes
Br1 . Re1 . N1 . 170.57(13) yes
Br2 . Re1 . N1 . 98.17(12) yes
Br1 . Re1 . N2 . 79.98(11) yes
Br2 . Re1 . N2 . 170.77(11) yes
N1 . Re1 . N2 . 90.81(17) yes
Br1 . Re1 . P2 . 86.20(3) yes
Br2 . Re1 . P2 . 94.39(3) yes
N1 . Re1 . P2 . 91.42(14) yes
N2 . Re1 . P2 . 87.47(13) yes
Br1 . Re1 . P3 . 90.03(4) yes
Br2 . Re1 . P3 . 85.94(3) yes
N1 . Re1 . P3 . 92.26(14) yes
N2 . Re1 . P3 . 91.62(13) yes
P2 . Re1 . P3 . 176.22(5) yes
Re1 . N1 . C1 . 175.0(4) yes
N1 . C1 . C2 . 120.2(5) yes
N1 . C1 . P1 . 117.4(4) yes
C2 . C1 . P1 . 122.4(4) yes
C1 . C2 . H21 . 109.482 no
C1 . C2 . H22 . 109.450 no
H21 . C2 . H22 . 109.488 no
C1 . C2 . H23 . 109.459 no
H21 . C2 . H23 . 109.488 no
H22 . C2 . H23 . 109.460 no
C1 . P1 . O1 . 113.5(2) yes
C1 . P1 . C3 . 108.2(2) yes
O1 . P1 . C3 . 111.5(2) yes
C1 . P1 . C9 . 105.8(2) yes
O1 . P1 . C9 . 111.7(2) yes
C3 . P1 . C9 . 105.6(3) yes
P1 . C3 . C4 . 118.2(4) yes
P1 . C3 . C8 . 122.3(4) yes
C4 . C3 . C8 . 119.5(5) yes
C3 . C4 . C5 . 119.7(5) yes
C3 . C4 . H41 . 120.119 no
C5 . C4 . H41 . 120.140 no
C4 . C5 . C6 . 120.9(5) yes
C4 . C5 . H51 . 119.579 no
C6 . C5 . H51 . 119.542 no
C5 . C6 . C7 . 119.8(6) yes
C5 . C6 . H61 . 120.126 no
C7 . C6 . H61 . 120.106 no
C6 . C7 . C8 . 120.4(6) yes
C6 . C7 . H71 . 119.792 no
C8 . C7 . H71 . 119.795 no
C3 . C8 . C7 . 119.7(6) yes
C3 . C8 . H81 . 120.142 no
C7 . C8 . H81 . 120.172 no
P1 . C9 . C10 . 120.8(5) yes
P1 . C9 . C14 . 118.6(4) yes
C10 . C9 . C14 . 120.2(5) yes
C9 . C10 . C11 . 119.7(6) yes
C9 . C10 . H101 . 120.139 no
C11 . C10 . H101 . 120.138 no
C10 . C11 . C12 . 120.0(6) yes
C10 . C11 . H111 . 119.970 no
C12 . C11 . H111 . 119.996 no
C11 . C12 . C13 . 120.4(6) yes
C11 . C12 . H121 . 119.803 no
C13 . C12 . H121 . 119.809 no
C12 . C13 . C14 . 120.1(6) yes
C12 . C13 . H131 . 119.950 no
C14 . C13 . H131 . 119.928 no
C9 . C14 . C13 . 119.5(6) yes
C9 . C14 . H141 . 120.270 no
C13 . C14 . H141 . 120.212 no
Re1 . N2 . C15 . 174.1(4) yes
N2 . C15 . C16 . 179.4(6) yes
C15 . C16 . H161 . 109.446 no
C15 . C16 . H162 . 109.487 no
H161 . C16 . H162 . 109.467 no
C15 . C16 . H163 . 109.476 no
H161 . C16 . H163 . 109.454 no
H162 . C16 . H163 . 109.498 no
Re1 . P2 . C17 . 117.08(18) yes
Re1 . P2 . C23 . 120.06(18) yes
C17 . P2 . C23 . 99.5(2) yes
Re1 . P2 . C29 . 111.35(18) yes
C17 . P2 . C29 . 104.6(2) yes
C23 . P2 . C29 . 102.1(2) yes
P2 . C17 . C18 . 123.2(4) yes
P2 . C17 . C22 . 117.7(4) yes
C18 . C17 . C22 . 118.8(5) yes
C17 . C18 . C19 . 120.6(5) yes
C17 . C18 . H181 . 119.699 no
C19 . C18 . H181 . 119.689 no
C18 . C19 . C20 . 120.4(5) yes
C18 . C19 . H191 . 119.806 no
C20 . C19 . H191 . 119.791 no
C19 . C20 . C21 . 119.4(5) yes
C19 . C20 . H201 . 120.269 no
C21 . C20 . H201 . 120.316 no
C20 . C21 . C22 . 120.5(6) yes
C20 . C21 . H211 . 119.785 no
C22 . C21 . H211 . 119.742 no
C17 . C22 . C21 . 120.2(6) yes
C17 . C22 . H221 . 119.914 no
C21 . C22 . H221 . 119.888 no
P2 . C23 . C24 . 120.1(4) yes
P2 . C23 . C28 . 120.6(4) yes
C24 . C23 . C28 . 119.3(5) yes
C23 . C24 . C25 . 119.7(6) yes
C23 . C24 . H241 . 120.163 no
C25 . C24 . H241 . 120.118 no
C24 . C25 . C26 . 120.4(6) yes
C24 . C25 . H251 . 119.804 no
C26 . C25 . H251 . 119.831 no
C25 . C26 . C27 . 120.5(6) yes
C25 . C26 . H261 . 119.746 no
C27 . C26 . H261 . 119.774 no
C26 . C27 . C28 . 120.4(6) yes
C26 . C27 . H271 . 119.802 no
C28 . C27 . H271 . 119.776 no
C23 . C28 . C27 . 119.7(6) yes
C23 . C28 . H281 . 120.158 no
C27 . C28 . H281 . 120.135 no
P2 . C29 . C30 . 121.9(4) yes
P2 . C29 . C34 . 119.5(4) yes
C30 . C29 . C34 . 118.2(5) yes
C29 . C30 . C31 . 120.3(5) yes
C29 . C30 . H301 . 119.822 no
C31 . C30 . H301 . 119.869 no
C30 . C31 . C32 . 121.0(5) yes
C30 . C31 . H311 . 119.527 no
C32 . C31 . H311 . 119.492 no
C31 . C32 . C33 . 119.1(5) yes
C31 . C32 . H321 . 120.471 no
C33 . C32 . H321 . 120.437 no
C32 . C33 . C34 . 120.6(5) yes
C32 . C33 . H331 . 119.722 no
C34 . C33 . H331 . 119.669 no
C29 . C34 . C33 . 120.8(5) yes
C29 . C34 . H341 . 119.596 no
C33 . C34 . H341 . 119.618 no
Re1 . P3 . C35 . 114.41(18) yes
Re1 . P3 . C41 . 115.4(3) yes
C35 . P3 . C41 . 103.8(3) yes
Re1 . P3 . C91 . 130.9(8) yes
C35 . P3 . C91 . 90.6(9) yes
Re1 . P3 . C47 . 114.89(17) yes
C35 . P3 . C47 . 103.4(3) yes
C41 . P3 . C47 . 103.3(3) yes
C91 . P3 . C47 . 97.6(11) yes
P3 . C35 . C36 . 118.0(4) yes
P3 . C35 . C40 . 123.2(4) yes
C36 . C35 . C40 . 118.7(5) yes
C35 . C36 . C37 . 120.2(5) yes
C35 . C36 . H361 . 119.917 no
C37 . C36 . H361 . 119.915 no
C36 . C37 . C38 . 120.7(5) yes
C36 . C37 . H371 . 119.630 no
C38 . C37 . H371 . 119.671 no
C37 . C38 . C39 . 119.4(6) yes
C37 . C38 . H381 . 120.324 no
C39 . C38 . H381 . 120.284 no
C38 . C39 . C40 . 120.3(6) yes
C38 . C39 . H391 . 119.839 no
C40 . C39 . H391 . 119.841 no
C35 . C40 . C39 . 120.7(6) yes
C35 . C40 . H401 . 119.625 no
C39 . C40 . H401 . 119.653 no
P3 . C41 . C42 . 121.3(6) yes
P3 . C41 . C46 . 119.8(6) yes
C42 . C41 . C46 . 118.5(7) yes
C41 . C42 . C43 . 120.2(7) yes
C41 . C42 . H421 . 119.919 no
C43 . C42 . H421 . 119.857 no
C42 . C43 . C44 . 120.4(8) yes
C42 . C43 . H431 . 119.812 no
C44 . C43 . H431 . 119.801 no
C43 . C44 . C45 . 121.9(9) yes
C43 . C44 . H441 . 119.033 no
C45 . C44 . H441 . 119.107 no
C44 . C45 . C46 . 118.4(8) yes
C44 . C45 . H451 . 120.793 no
C46 . C45 . H451 . 120.856 no
C41 . C46 . C45 . 120.6(7) yes
C41 . C46 . H461 . 119.732 no
C45 . C46 . H461 . 119.676 no
P3 . C91 . C92 . 123.4(16) yes
P3 . C91 . C96 . 116.5(16) yes
C92 . C91 . C96 . 118.7(13) yes
C91 . C92 . C93 . 121.4(13) yes
C91 . C92 . H921 . 119.327 no
C93 . C92 . H921 . 119.270 no
C92 . C93 . C94 . 119.3(13) yes
C92 . C93 . H931 . 120.342 no
C94 . C93 . H931 . 120.380 no
C93 . C94 . C95 . 119.7(13) yes
C93 . C94 . H941 . 120.142 no
C95 . C94 . H941 . 120.156 no
C94 . C95 . C96 . 119.7(13) yes
C94 . C95 . H951 . 120.123 no
C96 . C95 . H951 . 120.156 no
C91 . C96 . C95 . 120.8(13) yes
C91 . C96 . H961 . 119.630 no
C95 . C96 . H961 . 119.608 no
P3 . C47 . C48 . 124.0(4) yes
P3 . C47 . C52 . 117.5(4) yes
C48 . C47 . C52 . 118.4(5) yes
C47 . C48 . C49 . 120.9(6) yes
C47 . C48 . H481 . 119.552 no
C49 . C48 . H481 . 119.521 no
C48 . C49 . C50 . 119.5(6) yes
C48 . C49 . H491 . 120.237 no
C50 . C49 . H491 . 120.242 no
C49 . C50 . C51 . 120.7(6) yes
C49 . C50 . H501 . 119.626 no
C51 . C50 . H501 . 119.656 no
C50 . C51 . C52 . 120.2(6) yes
C50 . C51 . H511 . 119.881 no
C52 . C51 . H511 . 119.960 no
C47 . C52 . C51 . 120.2(6) yes
C47 . C52 . H521 . 119.905 no
C51 . C52 . H521 . 119.890 no
N3 . C53 . C54 . 179.4(14) yes
C53 . C54 . H541 . 109.465 no
C53 . C54 . H542 . 109.264 no
H541 . C54 . H542 . 109.471 no
C53 . C54 . H543 . 109.504 no
H541 . C54 . H543 . 109.717 no
H542 . C54 . H543 . 109.406 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
Re1 . Br1 . 2.6103(6) yes
Re1 . Br2 . 2.5664(5) yes
Re1 . N1 . 1.808(5) yes
Re1 . N2 . 2.055(4) yes
Re1 . P2 . 2.4386(14) yes
Re1 . P3 . 2.4337(14) yes
N1 . C1 . 1.282(7) yes
C1 . C2 . 1.523(7) yes
C1 . P1 . 1.806(5) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C2 . H23 . 1.000 no
P1 . O1 . 1.484(4) yes
P1 . C3 . 1.811(5) yes
P1 . C9 . 1.813(6) yes
C3 . C4 . 1.389(8) yes
C3 . C8 . 1.394(8) yes
C4 . C5 . 1.395(8) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.363(9) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.386(9) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.392(9) yes
C7 . H71 . 1.000 no
C8 . H81 . 1.000 no
C9 . C10 . 1.390(8) yes
C9 . C14 . 1.384(9) yes
C10 . C11 . 1.396(8) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.368(11) yes
C11 . H111 . 1.000 no
C12 . C13 . 1.387(11) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.392(9) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
N2 . C15 . 1.133(7) yes
C15 . C16 . 1.460(8) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C16 . H163 . 1.000 no
P2 . C17 . 1.844(5) yes
P2 . C23 . 1.840(5) yes
P2 . C29 . 1.827(5) yes
C17 . C18 . 1.391(8) yes
C17 . C22 . 1.376(7) yes
C18 . C19 . 1.378(8) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.377(9) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.373(9) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.395(8) yes
C21 . H211 . 1.000 no
C22 . H221 . 1.000 no
C23 . C24 . 1.394(8) yes
C23 . C28 . 1.382(8) yes
C24 . C25 . 1.394(8) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.38(1) yes
C25 . H251 . 1.000 no
C26 . C27 . 1.35(1) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.414(8) yes
C27 . H271 . 1.000 no
C28 . H281 . 1.000 no
C29 . C30 . 1.390(7) yes
C29 . C34 . 1.408(7) yes
C30 . C31 . 1.387(7) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.376(8) yes
C31 . H311 . 1.000 no
C32 . C33 . 1.388(9) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.370(8) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
P3 . C35 . 1.839(6) yes
P3 . C41 . 1.840(8) yes
P3 . C91 . 1.84(2) yes
P3 . C47 . 1.833(5) yes
C35 . C36 . 1.401(7) yes
C35 . C40 . 1.392(9) yes
C36 . C37 . 1.386(8) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.385(9) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.386(9) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.386(9) yes
C39 . H391 . 1.000 no
C40 . H401 . 1.000 no
C41 . C42 . 1.389(11) yes
C41 . C46 . 1.435(11) yes
C42 . C43 . 1.399(11) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.366(12) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.394(12) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.397(11) yes
C45 . H451 . 1.000 no
C46 . H461 . 1.000 no
C91 . C92 . 1.399(18) yes
C91 . C96 . 1.368(18) yes
C92 . C93 . 1.390(18) yes
C92 . H921 . 1.000 no
C93 . C94 . 1.379(18) yes
C93 . H931 . 1.000 no
C94 . C95 . 1.402(18) yes
C94 . H941 . 1.000 no
C95 . C96 . 1.397(18) yes
C95 . H951 . 1.000 no
C96 . H961 . 1.000 no
C47 . C48 . 1.383(7) yes
C47 . C52 . 1.395(8) yes
C48 . C49 . 1.396(8) yes
C48 . H481 . 1.000 no
C49 . C50 . 1.36(1) yes
C49 . H491 . 1.000 no
C50 . C51 . 1.38(1) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.384(8) yes
C51 . H511 . 1.000 no
C52 . H521 . 1.000 no
N3 . C53 . 1.198(16) yes
C53 . C54 . 1.488(18) yes
C54 . H541 . 0.998 no
C54 . H542 . 1.002 no
C54 . H543 . 0.999 no
