#------------------------------------------------------------------------------
#$Date: 2021-10-29 02:47:56 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708633.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_7708633
loop_
_publ_author_name
'Kama, Dumisani Vincent'
'Frei, Angelo'
'Brink, Alice'
'Braband, Henrik'
'Alberto, Roger'
'Roodt, Andreas'
_publ_section_title
;
 New approach for the synthesis of water soluble fac-[MI(CO)3]+
 bis(diarylphosphino)alkylamine complexes (M=99Tc, Re)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03234H
_journal_year                    2021
_chemical_formula_moiety         'C37 H39 Br N O3 P2 Re'
_chemical_formula_sum            'C37 H39 Br N O3 P2 Re'
_chemical_formula_weight         873.74
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-12 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.787(6)
_cell_angle_beta                 111.417(6)
_cell_angle_gamma                104.512(6)
_cell_formula_units_Z            1
_cell_length_a                   9.7040(17)
_cell_length_b                   9.8836(17)
_cell_length_c                   10.5780(19)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.35
_cell_volume                     903.2(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15530
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         3.230
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.593
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1848 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.6560.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.516(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.598
_reflns_Friedel_fraction_full    0.691
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                6928
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03234h2.cif
_cod_data_source_block           15dtk1_0m
_cod_database_code               7708633
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.484(7)
 0.516(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: Br3(0.15) Br1(0.85)
4.a Ternary CH refined with riding coordinates:
 C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43), C45(H45),
  C46(H46)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2219(6) -0.0778(6) -0.2816(5) 0.0196(11) Uani 1 1 d . . . . .
H1 H 0.275177 0.004741 -0.311022 0.024 Uiso 1 1 calc R . . . .
C2 C 0.0792(8) -0.1593(7) -0.4083(6) 0.0247(14) Uani 1 1 d . . . . .
H2A H 0.017176 -0.236549 -0.381400 0.030 Uiso 1 1 calc R . . . .
H2B H 0.016805 -0.096827 -0.445756 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1241(8) -0.2183(7) -0.5183(6) 0.0374(16) Uani 1 1 d . . . . .
H3A H 0.031557 -0.273900 -0.594656 0.045 Uiso 1 1 calc R . . . .
H3B H 0.176392 -0.140740 -0.552369 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2286(10) -0.3093(8) -0.4620(7) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.255121 -0.346274 -0.533866 0.060 Uiso 1 1 calc R . . . .
H4B H 0.175367 -0.388801 -0.430593 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3755(9) -0.2231(9) -0.3427(7) 0.0444(18) Uani 1 1 d . . . . .
H5A H 0.430722 -0.145750 -0.374956 0.053 Uiso 1 1 calc R . . . .
H5B H 0.442256 -0.282494 -0.306997 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3355(7) -0.1640(7) -0.2285(6) 0.0267(12) Uani 1 1 d . . . . .
H6A H 0.290866 -0.241649 -0.189549 0.032 Uiso 1 1 calc R . . . .
H6B H 0.429460 -0.104592 -0.156012 0.032 Uiso 1 1 calc R . . . .
C7 C 0.0558(7) 0.2864(6) 0.0900(6) 0.0209(11) Uani 1 1 d . . . . .
C8 C -0.0012(7) 0.0169(6) 0.1778(6) 0.0231(12) Uani 1 1 d . . . . .
C9 C 0.2774(11) 0.1528(9) 0.1678(9) 0.0240(17) Uani 1 1 d . . . A 1
C11 C 0.0531(6) 0.1766(5) -0.3187(5) 0.0183(10) Uani 1 1 d . . . . .
C12 C -0.1062(6) 0.1133(6) -0.3830(5) 0.0215(11) Uani 1 1 d . . . . .
H12 H -0.156813 0.051779 -0.339560 0.026 Uiso 1 1 calc R . . . .
C13 C -0.1889(7) 0.1416(6) -0.5108(6) 0.0247(12) Uani 1 1 d . . . . .
H13 H -0.295056 0.099193 -0.552087 0.030 Uiso 1 1 calc R . . . .
C14 C -0.1168(7) 0.2319(6) -0.5787(6) 0.0237(12) Uani 1 1 d . . . . .
C15 C 0.0414(8) 0.2917(7) -0.5174(7) 0.0279(15) Uani 1 1 d . . . . .
H15 H 0.091723 0.349977 -0.563303 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1271(7) 0.2658(6) -0.3871(6) 0.0255(12) Uani 1 1 d . . . . .
H16 H 0.233278 0.308115 -0.346321 0.031 Uiso 1 1 calc R . . . .
C17 C -0.2082(8) 0.2622(8) -0.7185(7) 0.0352(15) Uani 1 1 d . . . . .
H17A H -0.205234 0.198814 -0.788580 0.053 Uiso 1 1 calc GR . . . .
H17B H -0.163899 0.358051 -0.726743 0.053 Uiso 1 1 calc GR . . . .
H17C H -0.313425 0.248888 -0.729004 0.053 Uiso 1 1 calc GR . . . .
C21 C 0.3431(6) 0.2744(5) -0.0931(5) 0.0185(10) Uani 1 1 d . . . . .
C22 C 0.3474(7) 0.4118(6) -0.0505(6) 0.0264(12) Uani 1 1 d . . . . .
H22 H 0.256667 0.430752 -0.055069 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4841(7) 0.5199(6) -0.0016(6) 0.0306(14) Uani 1 1 d . . . . .
H23 H 0.483174 0.610913 0.024125 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6231(6) 0.4959(6) 0.0101(5) 0.0248(12) Uani 1 1 d . . . . .
C25 C 0.6188(6) 0.3593(6) -0.0334(6) 0.0241(12) Uani 1 1 d . . . . .
H25 H 0.709876 0.340855 -0.028338 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4810(6) 0.2491(6) -0.0845(5) 0.0194(11) Uani 1 1 d . . . . .
H26 H 0.481226 0.158604 -0.112827 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7747(8) 0.6130(7) 0.0723(7) 0.0388(16) Uani 1 1 d . . . . .
H27A H 0.757221 0.701429 0.048157 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.847100 0.592714 0.037507 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.815614 0.619000 0.170485 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.2738(6) -0.1603(6) 0.0668(5) 0.0181(10) Uani 1 1 d . . . . .
C32 C 0.4265(6) -0.0832(6) 0.0992(5) 0.0202(11) Uani 1 1 d . . . . .
H32 H 0.448651 -0.007220 0.054253 0.024 Uiso 1 1 calc R . . . .
C33 C 0.5472(7) -0.1194(6) 0.1991(6) 0.0241(12) Uani 1 1 d . . . . .
H33 H 0.649121 -0.068519 0.218508 0.029 Uiso 1 1 calc R . . . .
C34 C 0.5164(7) -0.2301(6) 0.2691(5) 0.0251(12) Uani 1 1 d . . . . .
C35 C 0.3634(7) -0.3051(6) 0.2394(5) 0.0261(12) Uani 1 1 d . . . . .
H35 H 0.341791 -0.379124 0.286631 0.031 Uiso 1 1 calc R . . . .
C36 C 0.2418(7) -0.2706(6) 0.1395(6) 0.0244(12) Uani 1 1 d . . . . .
H36 H 0.139972 -0.320639 0.121288 0.029 Uiso 1 1 calc R . . . .
C37 C 0.6473(8) -0.2716(8) 0.3746(7) 0.0405(17) Uani 1 1 d . . . . .
H37A H 0.744477 -0.211680 0.379990 0.061 Uiso 1 1 calc GR . . . .
H37B H 0.639434 -0.368365 0.347927 0.061 Uiso 1 1 calc GR . . . .
H37C H 0.640801 -0.261080 0.462826 0.061 Uiso 1 1 calc GR . . . .
C41 C -0.0273(6) -0.2760(5) -0.1514(5) 0.0173(10) Uani 1 1 d . . . . .
C42 C 0.0070(7) -0.4032(6) -0.1631(6) 0.0250(12) Uani 1 1 d . . . . .
H42 H 0.108576 -0.405721 -0.120436 0.030 Uiso 1 1 calc R . . . .
C43 C -0.1068(7) -0.5260(6) -0.2369(6) 0.0275(13) Uani 1 1 d . . . . .
H43 H -0.080109 -0.609525 -0.242620 0.033 Uiso 1 1 calc R . . . .
C44 C -0.2594(6) -0.5276(6) -0.3024(6) 0.0230(11) Uani 1 1 d . . . . .
C45 C -0.2938(6) -0.4006(6) -0.2924(6) 0.0244(12) Uani 1 1 d . . . . .
H45 H -0.395444 -0.398581 -0.336416 0.029 Uiso 1 1 calc R . . . .
C46 C -0.1806(6) -0.2762(6) -0.2186(5) 0.0227(12) Uani 1 1 d . . . . .
H46 H -0.207292 -0.192613 -0.213944 0.027 Uiso 1 1 calc R . . . .
C47 C -0.3851(7) -0.6625(6) -0.3815(7) 0.0346(15) Uani 1 1 d . . . . .
H47A H -0.483909 -0.651881 -0.391101 0.052 Uiso 1 1 calc GR . . . .
H47B H -0.367142 -0.739891 -0.332629 0.052 Uiso 1 1 calc GR . . . .
H47C H -0.383783 -0.681285 -0.470898 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.1811(5) -0.0223(4) -0.1694(4) 0.0154(9) Uani 1 1 d . . . . .
O1 O 0.0534(6) 0.3976(5) 0.1230(5) 0.0357(11) Uani 1 1 d . . . . .
O2 O -0.0424(6) -0.0324(5) 0.2587(5) 0.0362(11) Uani 1 1 d . . . . .
Br3 Br 0.3369(10) 0.1857(9) 0.2222(9) 0.0286(16) Uani 0.15 1 d . . P A 1
P1 P 0.15822(16) 0.14090(15) -0.14767(15) 0.0157(3) Uani 1 1 d . . . . .
P2 P 0.11542(16) -0.10907(15) -0.05699(14) 0.0149(3) Uani 1 1 d . . . . .
Br1 Br -0.23675(10) 0.04605(8) -0.10843(9) 0.02419(17) Uani 0.85 1 d . . P A 2
Re1 Re 0.06330(2) 0.09681(2) 0.03690(2) 0.01562(5) Uani 1 1 d . . . . .
O3 O 0.4002(9) 0.1897(12) 0.2489(10) 0.051(3) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C6 C1 C2 112.1(5) . . ?
N1 C1 H1 106.8 . . ?
N1 C1 C2 112.6(5) . . ?
N1 C1 C6 111.4(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.4(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.1(6) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.3(6) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 C5 111.7(5) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 Re1 178.9(6) . . ?
O2 C8 Re1 178.4(6) . . ?
Br3 C9 Re1 157.8(15) . . ?
Br3 C9 O3 18.5(13) . . ?
O3 C9 Re1 176.2(10) . . ?
C12 C11 P1 119.3(4) . . ?
C16 C11 C12 118.8(5) . . ?
C16 C11 P1 121.9(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C17 120.9(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 C17 120.4(6) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(6) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.9(6) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 P1 116.6(4) . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 P1 125.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.5(5) . . ?
C23 C24 C27 121.3(6) . . ?
C25 C24 C27 121.1(6) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 120.1(5) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C36 119.2(5) . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 P2 119.7(4) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 C37 120.5(6) . . ?
C35 C34 C37 120.3(6) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(5) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.7(5) . . ?
C35 C36 H36 120.1 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 117.6(5) . . ?
C42 C41 P2 124.3(4) . . ?
C46 C41 P2 118.2(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.4(5) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 C45 117.4(5) . . ?
C43 C44 C47 121.6(5) . . ?
C45 C44 C47 120.9(5) . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(5) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 N1 P1 125.1(4) . . ?
C1 N1 P2 130.2(4) . . ?
P1 N1 P2 103.8(2) . . ?
C9 Br3 Re1 16.8(12) . . ?
O3 Br3 C9 140(3) . . ?
O3 Br3 Re1 157(2) . . ?
C11 P1 P2 126.72(18) . . ?
C11 P1 Re1 127.44(19) . . ?
C21 P1 C11 102.7(2) . . ?
C21 P1 P2 124.28(17) . . ?
C21 P1 Re1 113.82(18) . . ?
N1 P1 C11 106.7(2) . . ?
N1 P1 C21 109.9(2) . . ?
N1 P1 P2 38.31(16) . . ?
N1 P1 Re1 95.31(16) . . ?
Re1 P1 P2 57.04(5) . . ?
C31 P2 C41 104.6(2) . . ?
C31 P2 P1 122.23(19) . . ?
C31 P2 Re1 113.31(17) . . ?
C41 P2 P1 127.15(17) . . ?
C41 P2 Re1 126.25(18) . . ?
N1 P2 C31 108.3(2) . . ?
N1 P2 C41 108.1(2) . . ?
N1 P2 P1 37.92(14) . . ?
N1 P2 Re1 94.73(15) . . ?
Re1 P2 P1 56.87(5) . . ?
C7 Re1 Br3 82.8(2) . . ?
C7 Re1 P1 100.14(19) . . ?
C7 Re1 P2 165.50(19) . . ?
C7 Re1 Br1 84.73(17) . . ?
C8 Re1 C7 94.0(3) . . ?
C8 Re1 C9 89.7(3) . . ?
C8 Re1 Br3 87.2(3) . . ?
C8 Re1 P1 165.66(18) . . ?
C8 Re1 P2 99.64(18) . . ?
C8 Re1 Br1 84.61(17) . . ?
C9 Re1 C7 87.5(3) . . ?
C9 Re1 Br3 5.5(4) . . ?
C9 Re1 P1 88.4(3) . . ?
C9 Re1 P2 87.6(3) . . ?
P1 Re1 Br3 92.0(2) . . ?
P1 Re1 P2 66.09(5) . . ?
P1 Re1 Br1 99.18(4) . . ?
P2 Re1 Br3 92.84(19) . . ?
P2 Re1 Br1 101.44(4) . . ?
Br3 O3 C9 21.2(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.531(8) . ?
C1 C6 1.524(7) . ?
C1 N1 1.502(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.504(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.524(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.529(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.145(7) . ?
C7 Re1 1.956(6) . ?
C8 O2 1.150(7) . ?
C8 Re1 1.945(6) . ?
C9 Br3 0.644(8) . ?
C9 Re1 1.947(9) . ?
C9 O3 1.138(10) . ?
C11 C12 1.396(8) . ?
C11 C16 1.394(8) . ?
C11 P1 1.826(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C14 C15 1.381(9) . ?
C14 C17 1.510(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(8) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C22 1.395(7) . ?
C21 C26 1.394(8) . ?
C21 P1 1.810(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(9) . ?
C24 C25 1.390(8) . ?
C24 C27 1.517(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(8) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C32 1.390(8) . ?
C31 C36 1.401(8) . ?
C31 P2 1.821(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(8) . ?
C34 C35 1.392(9) . ?
C34 C37 1.516(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(7) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C42 1.390(7) . ?
C41 C46 1.394(7) . ?
C41 P2 1.823(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.381(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(8) . ?
C44 C45 1.386(8) . ?
C44 C47 1.516(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(7) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 P1 1.698(4) . ?
N1 P2 1.713(5) . ?
Br3 Re1 2.554(9) . ?
Br3 O3 0.565(9) . ?
P1 P2 2.684(2) . ?
P1 Re1 2.4586(16) . ?
P2 Re1 2.4635(15) . ?
Br1 Re1 2.6489(10) . ?
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
C1 C2 C3 C4 55.8(8) . . . . ?
C1 N1 P1 C11 41.2(5) . . . . ?
C1 N1 P1 C21 -69.4(4) . . . . ?
C1 N1 P1 P2 170.1(5) . . . . ?
C1 N1 P1 Re1 172.9(4) . . . . ?
C1 N1 P2 C31 71.4(5) . . . . ?
C1 N1 P2 C41 -41.5(5) . . . . ?
C1 N1 P2 P1 -169.3(6) . . . . ?
C1 N1 P2 Re1 -172.1(4) . . . . ?
C2 C1 C6 C5 51.8(7) . . . . ?
C2 C1 N1 P1 -92.6(5) . . . . ?
C2 C1 N1 P2 74.7(6) . . . . ?
C2 C3 C4 C5 -59.7(8) . . . . ?
C3 C4 C5 C6 59.3(8) . . . . ?
C4 C5 C6 C1 -55.4(8) . . . . ?
C6 C1 C2 C3 -51.6(7) . . . . ?
C6 C1 N1 P1 140.5(4) . . . . ?
C6 C1 N1 P2 -52.2(6) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C12 C11 C16 C15 0.7(9) . . . . ?
C12 C11 P1 C21 -167.0(4) . . . . ?
C12 C11 P1 N1 77.5(5) . . . . ?
C12 C11 P1 P2 40.4(5) . . . . ?
C12 C11 P1 Re1 -33.1(5) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 C17 180.0(6) . . . . ?
C13 C14 C15 C16 -2.2(10) . . . . ?
C14 C15 C16 C11 1.1(10) . . . . ?
C16 C11 C12 C13 -1.5(8) . . . . ?
C16 C11 P1 C21 12.9(5) . . . . ?
C16 C11 P1 N1 -102.7(5) . . . . ?
C16 C11 P1 P2 -139.7(4) . . . . ?
C16 C11 P1 Re1 146.7(4) . . . . ?
C17 C14 C15 C16 179.2(6) . . . . ?
C21 C22 C23 C24 -1.5(9) . . . . ?
C22 C21 C26 C25 0.5(8) . . . . ?
C22 C21 P1 C11 76.4(5) . . . . ?
C22 C21 P1 N1 -170.4(4) . . . . ?
C22 C21 P1 P2 -130.1(4) . . . . ?
C22 C21 P1 Re1 -64.9(4) . . . . ?
C22 C23 C24 C25 1.9(9) . . . . ?
C22 C23 C24 C27 -176.1(6) . . . . ?
C23 C24 C25 C26 -1.2(8) . . . . ?
C24 C25 C26 C21 0.1(8) . . . . ?
C26 C21 C22 C23 0.2(8) . . . . ?
C26 C21 P1 C11 -106.8(5) . . . . ?
C26 C21 P1 N1 6.4(5) . . . . ?
C26 C21 P1 P2 46.7(5) . . . . ?
C26 C21 P1 Re1 112.0(4) . . . . ?
C27 C24 C25 C26 176.8(5) . . . . ?
C31 C32 C33 C34 -1.5(9) . . . . ?
C32 C31 C36 C35 -2.5(8) . . . . ?
C32 C31 P2 C41 142.4(5) . . . . ?
C32 C31 P2 N1 27.2(5) . . . . ?
C32 C31 P2 P1 -12.1(5) . . . . ?
C32 C31 P2 Re1 -76.5(5) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C32 C33 C34 C37 178.4(6) . . . . ?
C33 C34 C35 C36 0.5(9) . . . . ?
C34 C35 C36 C31 0.8(9) . . . . ?
C36 C31 C32 C33 2.8(8) . . . . ?
C36 C31 P2 C41 -43.4(5) . . . . ?
C36 C31 P2 N1 -158.6(4) . . . . ?
C36 C31 P2 P1 162.1(4) . . . . ?
C36 C31 P2 Re1 97.7(4) . . . . ?
C37 C34 C35 C36 -178.1(5) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C42 C41 C46 C45 0.9(8) . . . . ?
C42 C41 P2 C31 -23.3(5) . . . . ?
C42 C41 P2 N1 92.1(5) . . . . ?
C42 C41 P2 P1 129.6(4) . . . . ?
C42 C41 P2 Re1 -157.6(4) . . . . ?
C42 C43 C44 C45 0.7(9) . . . . ?
C42 C43 C44 C47 -179.0(6) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C45 C46 C41 -0.1(9) . . . . ?
C46 C41 C42 C43 -0.9(9) . . . . ?
C46 C41 P2 C31 158.0(4) . . . . ?
C46 C41 P2 N1 -86.7(5) . . . . ?
C46 C41 P2 P1 -49.2(5) . . . . ?
C46 C41 P2 Re1 23.6(5) . . . . ?
C47 C44 C45 C46 179.0(6) . . . . ?
N1 C1 C2 C3 -178.2(5) . . . . ?
N1 C1 C6 C5 179.0(5) . . . . ?
P1 C11 C12 C13 178.3(4) . . . . ?
P1 C11 C16 C15 -179.1(5) . . . . ?
P1 C21 C22 C23 177.3(5) . . . . ?
P1 C21 C26 C25 -176.3(4) . . . . ?
P1 N1 P2 C31 -119.3(2) . . . . ?
P1 N1 P2 C41 127.9(2) . . . . ?
P1 N1 P2 Re1 -2.8(2) . . . . ?
P2 C31 C32 C33 177.0(4) . . . . ?
P2 C31 C36 C35 -176.8(4) . . . . ?
P2 C41 C42 C43 -179.7(5) . . . . ?
P2 C41 C46 C45 179.8(4) . . . . ?
P2 N1 P1 C11 -128.9(2) . . . . ?
P2 N1 P1 C21 120.5(2) . . . . ?
P2 N1 P1 Re1 2.8(2) . . . . ?
Re1 C9 Br3 O3 179(3) . . . . ?
Re1 Br3 O3 C9 1(2) . . . . ?
O3 C9 Br3 Re1 -179(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.484(7)
2 0.516(7)
