#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:52:46 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710911.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_7710911
loop_
_publ_author_name
'Cooper, Saul M.'
'Siakalli, Christina'
'White, Andrew J. P.'
'Frei, Angelo'
'Miller, Philip W.'
'Long, Nicholas J.'
_publ_section_title
;
 Synthesis and anti-microbial activity of a new series of bis(diphosphine)
 rhenium(v) dioxo complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02157A
_journal_year                    2022
_chemical_formula_moiety         'C54 H56 N2 O8 P6 Re, Cl, 2(C6 H14)'
_chemical_formula_sum            'C66 H84 Cl N2 O8 P6 Re'
_chemical_formula_weight         1440.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-07 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.9605(16)
_cell_angle_beta                 101.2884(16)
_cell_angle_gamma                114.1629(19)
_cell_formula_units_Z            2
_cell_length_a                   12.9710(3)
_cell_length_b                   14.1823(3)
_cell_length_c                   18.7894(3)
_cell_measurement_reflns_used    13972
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1460
_cell_measurement_theta_min      2.5000
_cell_volume                     3067.27(12)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.506
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.240
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         13231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+4.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10719
_reflns_number_total             13231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02157a2.cif
_cod_data_source_block           Re-4
_cod_original_cell_volume        3067.26(11)
_cod_database_code               7710911
_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. 
;
loop_
_space_group_symop_operation_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_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
Re1A Re 0.000000 0.000000 0.500000 0.01933(5) Uani 1 2 d S . P . .
O1A O 0.03040(19) 0.07985(17) 0.58339(13) 0.0252(5) Uani 1 1 d . . . . .
N1A N 0.2086(2) 0.2841(2) 0.48021(16) 0.0246(6) Uani 1 1 d . . . . .
C2A C 0.0955(3) 0.2743(2) 0.4864(2) 0.0253(8) Uani 1 1 d . . . . .
H2A H 0.081112 0.331458 0.464353 0.030 Uiso 1 1 calc R U . . .
H2B H 0.094513 0.281684 0.538858 0.030 Uiso 1 1 calc R U . . .
P3A P -0.02222(7) 0.14805(7) 0.44091(5) 0.02270(19) Uani 1 1 d . . . . .
C4A C 0.2607(3) 0.2364(2) 0.53455(19) 0.0231(7) Uani 1 1 d . . . . .
H4A H 0.238550 0.244062 0.581193 0.028 Uiso 1 1 calc R U . . .
H4B H 0.346347 0.272993 0.543434 0.028 Uiso 1 1 calc R U . . .
P5A P 0.21367(7) 0.09710(6) 0.50448(5) 0.02136(19) Uani 1 1 d . . . . .
C6A C 0.2866(3) 0.3842(3) 0.4638(2) 0.0288(8) Uani 1 1 d . . . . .
H6A H 0.246605 0.399158 0.418008 0.035 Uiso 1 1 calc R U . . .
H6B H 0.355222 0.377042 0.453565 0.035 Uiso 1 1 calc R U . . .
P7A P 0.33822(8) 0.49667(7) 0.53160(6) 0.0321(2) Uani 1 1 d . . . . .
O8A O 0.4250(2) 0.58773(18) 0.50326(14) 0.0352(6) Uani 1 1 d . . . . .
O9A O 0.3848(3) 0.4760(2) 0.60553(15) 0.0464(7) Uani 1 1 d . . . . .
O10A O 0.2281(2) 0.5158(2) 0.53646(19) 0.0533(8) Uani 1 1 d . . . . .
C11A C -0.0243(3) 0.1542(3) 0.3446(2) 0.0318(9) Uani 1 1 d . . . . .
C12A C -0.0520(4) 0.0657(3) 0.2976(2) 0.0406(10) Uani 1 1 d . . . . .
H12A H -0.064625 0.001682 0.316661 0.049 Uiso 1 1 calc R U . . .
C13A C -0.0614(5) 0.0692(4) 0.2231(3) 0.0616(14) Uani 1 1 d . . . . .
H13A H -0.081184 0.007449 0.191686 0.074 Uiso 1 1 calc R U . . .
C14A C -0.0429(6) 0.1596(5) 0.1946(3) 0.0758(17) Uani 1 1 d . . . . .
H14A H -0.049727 0.161551 0.143429 0.091 Uiso 1 1 calc R U . . .
C15A C -0.0138(5) 0.2490(4) 0.2408(3) 0.0726(16) Uani 1 1 d . . . . .
H15A H -0.000314 0.312653 0.220976 0.087 Uiso 1 1 calc R U . . .
C16A C -0.0040(4) 0.2475(4) 0.3153(2) 0.0527(12) Uani 1 1 d . . . . .
H16A H 0.016524 0.309742 0.346402 0.063 Uiso 1 1 calc R U . . .
C17A C -0.1436(3) 0.1740(3) 0.4551(2) 0.0270(8) Uani 1 1 d . . . . .
C18A C -0.2219(3) 0.1851(3) 0.3980(2) 0.0406(10) Uani 1 1 d . . . . .
H18A H -0.216175 0.175636 0.348880 0.049 Uiso 1 1 calc R U . . .
C19A C -0.3087(4) 0.2104(4) 0.4134(3) 0.0564(13) Uani 1 1 d . . . . .
H19A H -0.361989 0.218658 0.374392 0.068 Uiso 1 1 calc R U . . .
C20A C -0.3186(4) 0.2234(3) 0.4835(3) 0.0547(13) Uani 1 1 d . . . . .
H20A H -0.378366 0.240859 0.492994 0.066 Uiso 1 1 calc R U . . .
C21A C -0.2428(4) 0.2114(3) 0.5402(3) 0.0478(11) Uani 1 1 d . . . . .
H21A H -0.250354 0.219579 0.589032 0.057 Uiso 1 1 calc R U . . .
C22A C -0.1547(3) 0.1871(3) 0.5259(2) 0.0376(9) Uani 1 1 d . . . . .
H22A H -0.101522 0.179432 0.565351 0.045 Uiso 1 1 calc R U . . .
C23A C 0.3164(3) 0.0750(2) 0.5760(2) 0.0248(8) Uani 1 1 d . . . . .
C24A C 0.3043(3) 0.0853(3) 0.6475(2) 0.0327(9) Uani 1 1 d . . . . .
H24A H 0.241445 0.097923 0.656936 0.039 Uiso 1 1 calc R U . . .
C25A C 0.3846(4) 0.0770(3) 0.7049(2) 0.0419(10) Uani 1 1 d . . . . .
H25A H 0.376912 0.084126 0.753791 0.050 Uiso 1 1 calc R U . . .
C26A C 0.4754(4) 0.0586(3) 0.6908(3) 0.0509(12) Uani 1 1 d . . . . .
H26A H 0.530077 0.052935 0.730155 0.061 Uiso 1 1 calc R U . . .
C27A C 0.4875(3) 0.0484(3) 0.6209(3) 0.0473(11) Uani 1 1 d . . . . .
H27A H 0.550714 0.035921 0.611910 0.057 Uiso 1 1 calc R U . . .
C28A C 0.4081(3) 0.0561(3) 0.5629(2) 0.0347(9) Uani 1 1 d . . . . .
H28A H 0.416529 0.048372 0.514202 0.042 Uiso 1 1 calc R U . . .
C29A C 0.2639(3) 0.0975(3) 0.4207(2) 0.0274(8) Uani 1 1 d . . . . .
C30A C 0.2022(3) 0.0173(3) 0.3637(2) 0.0413(10) Uani 1 1 d . . . . .
H30A H 0.133044 -0.038980 0.368584 0.050 Uiso 1 1 calc R U . . .
C31A C 0.2397(4) 0.0181(4) 0.3003(2) 0.0561(13) Uani 1 1 d . . . . .
H31A H 0.197037 -0.038235 0.262152 0.067 Uiso 1 1 calc R U . . .
C32A C 0.3376(4) 0.0991(4) 0.2914(3) 0.0544(13) Uani 1 1 d . . . . .
H32A H 0.363113 0.099192 0.247304 0.065 Uiso 1 1 calc R U . . .
C33A C 0.3995(3) 0.1810(4) 0.3471(3) 0.0478(11) Uani 1 1 d . . . . .
H33A H 0.466698 0.238494 0.340831 0.057 Uiso 1 1 calc R U . . .
C34A C 0.3641(3) 0.1794(3) 0.4114(2) 0.0354(9) Uani 1 1 d . . . . .
H34A H 0.408440 0.234779 0.449968 0.042 Uiso 1 1 calc R U . . .
Re1B Re 0.500000 0.500000 0.000000 0.03290(7) Uani 1 2 d S . P . .
O1B O 0.3793(2) 0.3951(2) 0.02011(14) 0.0407(7) Uani 1 1 d . . . . .
N1B N 0.4642(3) 0.5918(2) 0.18708(16) 0.0380(8) Uani 1 1 d . . . . .
C2B C 0.4942(4) 0.5034(3) 0.1898(2) 0.0358(9) Uani 1 1 d . . . . .
H2C H 0.422413 0.438187 0.173783 0.043 Uiso 1 1 calc R U . . .
H2D H 0.530329 0.501555 0.240965 0.043 Uiso 1 1 calc R U . . .
P3B P 0.59431(9) 0.50959(8) 0.13180(5) 0.0328(2) Uani 1 1 d . . . . .
C4B C 0.3646(4) 0.5751(3) 0.1284(2) 0.0422(10) Uani 1 1 d . . . . .
H4C H 0.324782 0.616823 0.142517 0.051 Uiso 1 1 calc R U . . .
H4D H 0.308992 0.500672 0.120856 0.051 Uiso 1 1 calc R U . . .
P5B P 0.40909(10) 0.61236(8) 0.04234(5) 0.0392(3) Uani 1 1 d . . . . .
C6B C 0.4691(4) 0.6421(3) 0.2576(2) 0.0431(10) Uani 1 1 d . . . . .
H6C H 0.450561 0.702374 0.248511 0.052 Uiso 1 1 calc R U . . .
H6D H 0.549976 0.669784 0.286817 0.052 Uiso 1 1 calc R U . . .
P7B P 0.37476(11) 0.56285(11) 0.31224(7) 0.0522(3) Uani 1 1 d . . . . .
O8B O 0.3898(5) 0.6337(4) 0.3783(2) 0.1140(19) Uani 1 1 d . . . . .
O9B O 0.2515(3) 0.5106(4) 0.2649(3) 0.1100(17) Uani 1 1 d . . . . .
O10B O 0.4107(3) 0.4756(2) 0.33357(15) 0.0469(7) Uani 1 1 d . . . . .
C11B C 0.7259(3) 0.6240(3) 0.1755(2) 0.0351(9) Uani 1 1 d . . . . .
C12B C 0.7898(4) 0.6921(3) 0.1336(2) 0.0466(11) Uani 1 1 d . . . . .
H12B H 0.765879 0.678496 0.081725 0.056 Uiso 1 1 calc R U . . .
C13B C 0.8889(4) 0.7806(4) 0.1665(3) 0.0595(13) Uani 1 1 d . . . . .
H13B H 0.933385 0.827063 0.137425 0.071 Uiso 1 1 calc R U . . .
C14B C 0.9222(4) 0.8006(4) 0.2418(3) 0.0571(13) Uani 1 1 d . . . . .
H14B H 0.989314 0.861750 0.264507 0.069 Uiso 1 1 calc R U . . .
C15B C 0.8605(4) 0.7341(4) 0.2837(2) 0.0526(12) Uani 1 1 d . . . . .
H15B H 0.884963 0.748801 0.335527 0.063 Uiso 1 1 calc R U . . .
C16B C 0.7617(4) 0.6445(3) 0.2518(2) 0.0476(11) Uani 1 1 d . . . . .
H16B H 0.718964 0.597795 0.281443 0.057 Uiso 1 1 calc R U . . .
C17B C 0.6177(4) 0.3961(3) 0.1580(2) 0.0362(9) Uani 1 1 d . . . . .
C18B C 0.7199(4) 0.4033(4) 0.2031(2) 0.0521(12) Uani 1 1 d . . . . .
H18B H 0.784219 0.469126 0.218767 0.063 Uiso 1 1 calc R U . . .
C19B C 0.7272(5) 0.3127(4) 0.2252(3) 0.0649(15) Uani 1 1 d . . . . .
H19B H 0.796215 0.317625 0.257078 0.078 Uiso 1 1 calc R U . . .
C20B C 0.6366(5) 0.2173(4) 0.2016(3) 0.0597(14) Uani 1 1 d . . . . .
H20B H 0.643027 0.156313 0.216631 0.072 Uiso 1 1 calc R U . . .
C21B C 0.5369(4) 0.2099(3) 0.1563(2) 0.0520(12) Uani 1 1 d . . . . .
H21B H 0.474157 0.143331 0.139627 0.062 Uiso 1 1 calc R U . . .
C22B C 0.5261(4) 0.2977(3) 0.1344(2) 0.0412(10) Uani 1 1 d . . . . .
H22B H 0.455909 0.291351 0.103078 0.049 Uiso 1 1 calc R U . . .
C23B C 0.2679(4) 0.5904(4) -0.0134(2) 0.0464(11) Uani 1 1 d . . . . .
C24B C 0.1802(4) 0.4899(4) -0.0249(3) 0.0611(14) Uani 1 1 d . . . . .
H24B H 0.195779 0.435310 -0.004804 0.073 Uiso 1 1 calc R U . . .
C25B C 0.0685(5) 0.4685(6) -0.0661(3) 0.0818(18) Uani 1 1 d . . . . .
H25B H 0.009248 0.399316 -0.075158 0.098 Uiso 1 1 calc R U . . .
C26B C 0.0458(6) 0.5476(7) -0.0930(3) 0.085(2) Uani 1 1 d . . . . .
H26B H -0.030087 0.533437 -0.120108 0.102 Uiso 1 1 calc R U . . .
C27B C 0.1308(6) 0.6470(6) -0.0815(3) 0.0838(19) Uani 1 1 d . . . . .
H27B H 0.113431 0.701361 -0.100590 0.101 Uiso 1 1 calc R U . . .
C28B C 0.2429(5) 0.6698(4) -0.0422(2) 0.0609(14) Uani 1 1 d . . . . .
H28B H 0.301738 0.739045 -0.034988 0.073 Uiso 1 1 calc R U . . .
C29B C 0.4929(5) 0.7540(3) 0.0625(2) 0.0482(12) Uani 1 1 d . . . . .
C30B C 0.6013(5) 0.8024(4) 0.0495(3) 0.0600(14) Uani 1 1 d . . . . .
H30B H 0.635476 0.761836 0.031051 0.072 Uiso 1 1 calc R U . . .
C31B C 0.6621(6) 0.9099(4) 0.0627(3) 0.0775(18) Uani 1 1 d . . . . .
H31B H 0.738338 0.942297 0.054780 0.093 Uiso 1 1 calc R U . . .
C32B C 0.6125(7) 0.9698(4) 0.0874(3) 0.086(2) Uani 1 1 d . . . . .
H32B H 0.652834 1.043622 0.094752 0.103 Uiso 1 1 calc R U . . .
C33B C 0.5053(7) 0.9221(4) 0.1010(3) 0.080(2) Uani 1 1 d . . . . .
H33B H 0.471618 0.963554 0.118771 0.095 Uiso 1 1 calc R U . . .
C34B C 0.4432(5) 0.8142(4) 0.0896(3) 0.0646(15) Uani 1 1 d . . . . .
H34B H 0.368539 0.782144 0.100053 0.077 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
O1A Re1A O1A 180.0 . 2_556 ?
O1A Re1A P3A 95.46(8) . 2_556 ?
O1A Re1A P3A 84.54(8) 2_556 2_556 ?
O1A Re1A P3A 84.54(8) . . ?
O1A Re1A P3A 95.46(8) 2_556 . ?
P3A Re1A P3A 180.0 2_556 . ?
O1A Re1A P5A 85.61(7) . . ?
O1A Re1A P5A 94.39(7) 2_556 . ?
P3A Re1A P5A 93.94(3) 2_556 . ?
P3A Re1A P5A 86.06(3) . . ?
O1A Re1A P5A 94.39(7) . 2_556 ?
O1A Re1A P5A 85.61(7) 2_556 2_556 ?
P3A Re1A P5A 86.07(3) 2_556 2_556 ?
P3A Re1A P5A 93.93(3) . 2_556 ?
P5A Re1A P5A 180.0 . 2_556 ?
C2A N1A C4A 114.2(3) . . ?
C2A N1A C6A 116.1(3) . . ?
C4A N1A C6A 116.0(3) . . ?
N1A C2A P3A 112.4(2) . . ?
C11A P3A C17A 105.54(17) . . ?
C11A P3A C2A 104.10(17) . . ?
C17A P3A C2A 97.44(15) . . ?
C11A P3A Re1A 119.93(13) . . ?
C17A P3A Re1A 115.95(12) . . ?
C2A P3A Re1A 111.00(11) . . ?
N1A C4A P5A 111.4(2) . . ?
C29A P5A C23A 106.52(16) . . ?
C29A P5A C4A 103.59(17) . . ?
C23A P5A C4A 97.48(15) . . ?
C29A P5A Re1A 119.02(11) . . ?
C23A P5A Re1A 118.01(11) . . ?
C4A P5A Re1A 109.16(11) . . ?
N1A C6A P7A 118.2(3) . . ?
O9A P7A O8A 114.30(16) . . ?
O9A P7A O10A 107.03(19) . . ?
O8A P7A O10A 110.59(16) . . ?
O9A P7A C6A 111.71(17) . . ?
O8A P7A C6A 107.09(16) . . ?
O10A P7A C6A 105.82(16) . . ?
C12A C11A C16A 118.4(4) . . ?
C12A C11A P3A 121.0(3) . . ?
C16A C11A P3A 120.5(3) . . ?
C11A C12A C13A 120.9(4) . . ?
C14A C13A C12A 120.7(5) . . ?
C13A C14A C15A 119.2(5) . . ?
C14A C15A C16A 121.2(5) . . ?
C15A C16A C11A 119.6(4) . . ?
C22A C17A C18A 119.1(3) . . ?
C22A C17A P3A 118.3(3) . . ?
C18A C17A P3A 122.6(3) . . ?
C17A C18A C19A 119.4(4) . . ?
C20A C19A C18A 121.0(4) . . ?
C19A C20A C21A 120.2(4) . . ?
C20A C21A C22A 119.6(5) . . ?
C17A C22A C21A 120.7(4) . . ?
C28A C23A C24A 119.6(3) . . ?
C28A C23A P5A 123.5(3) . . ?
C24A C23A P5A 116.8(3) . . ?
C25A C24A C23A 119.7(4) . . ?
C26A C25A C24A 119.9(4) . . ?
C27A C26A C25A 120.7(4) . . ?
C26A C27A C28A 120.3(4) . . ?
C23A C28A C27A 119.9(4) . . ?
C30A C29A C34A 118.1(4) . . ?
C30A C29A P5A 120.9(3) . . ?
C34A C29A P5A 121.0(3) . . ?
C31A C30A C29A 120.9(4) . . ?
C32A C31A C30A 120.7(4) . . ?
C31A C32A C33A 119.5(4) . . ?
C34A C33A C32A 120.1(4) . . ?
C33A C34A C29A 120.8(4) . . ?
O1B Re1B O1B 180.00(15) . 2_665 ?
O1B Re1B P3B 84.31(8) . . ?
O1B Re1B P3B 95.69(8) 2_665 . ?
O1B Re1B P3B 95.69(8) . 2_665 ?
O1B Re1B P3B 84.31(8) 2_665 2_665 ?
P3B Re1B P3B 180.0 . 2_665 ?
O1B Re1B P5B 84.51(9) . . ?
O1B Re1B P5B 95.49(9) 2_665 . ?
P3B Re1B P5B 87.70(3) . . ?
P3B Re1B P5B 92.30(3) 2_665 . ?
O1B Re1B P5B 95.49(9) . 2_665 ?
O1B Re1B P5B 84.51(9) 2_665 2_665 ?
P3B Re1B P5B 92.30(3) . 2_665 ?
P3B Re1B P5B 87.70(3) 2_665 2_665 ?
P5B Re1B P5B 180.0 . 2_665 ?
C4B N1B C2B 113.3(3) . . ?
C4B N1B C6B 116.3(3) . . ?
C2B N1B C6B 115.9(3) . . ?
N1B C2B P3B 112.4(3) . . ?
C11B P3B C17B 106.85(18) . . ?
C11B P3B C2B 103.08(18) . . ?
C17B P3B C2B 97.59(18) . . ?
C11B P3B Re1B 119.77(13) . . ?
C17B P3B Re1B 116.33(12) . . ?
C2B P3B Re1B 110.19(12) . . ?
N1B C4B P5B 111.2(3) . . ?
C23B P5B C29B 106.2(2) . . ?
C23B P5B C4B 98.3(2) . . ?
C29B P5B C4B 103.2(2) . . ?
C23B P5B Re1B 115.58(14) . . ?
C29B P5B Re1B 120.15(18) . . ?
C4B P5B Re1B 110.55(13) . . ?
N1B C6B P7B 117.1(3) . . ?
O8B P7B O9B 114.8(3) . . ?
O8B P7B O10B 111.43(19) . . ?
O9B P7B O10B 106.8(2) . . ?
O8B P7B C6B 106.5(2) . . ?
O9B P7B C6B 108.4(2) . . ?
O10B P7B C6B 108.74(19) . . ?
C12B C11B C16B 119.5(4) . . ?
C12B C11B P3B 120.1(3) . . ?
C16B C11B P3B 120.4(3) . . ?
C11B C12B C13B 120.5(4) . . ?
C14B C13B C12B 119.5(5) . . ?
C15B C14B C13B 120.7(4) . . ?
C14B C15B C16B 120.7(4) . . ?
C15B C16B C11B 119.2(4) . . ?
C18B C17B C22B 118.7(4) . . ?
C18B C17B P3B 123.1(3) . . ?
C22B C17B P3B 118.1(3) . . ?
C17B C18B C19B 119.4(4) . . ?
C20B C19B C18B 121.0(4) . . ?
C19B C20B C21B 119.8(4) . . ?
C20B C21B C22B 120.8(4) . . ?
C21B C22B C17B 120.4(4) . . ?
C24B C23B C28B 119.0(4) . . ?
C24B C23B P5B 117.7(3) . . ?
C28B C23B P5B 123.2(4) . . ?
C23B C24B C25B 120.4(5) . . ?
C26B C25B C24B 119.5(6) . . ?
C25B C26B C27B 120.7(6) . . ?
C26B C27B C28B 120.8(6) . . ?
C23B C28B C27B 119.6(6) . . ?
C30B C29B C34B 119.2(5) . . ?
C30B C29B P5B 121.5(3) . . ?
C34B C29B P5B 119.2(4) . . ?
C29B C30B C31B 120.8(5) . . ?
C32B C31B C30B 120.3(6) . . ?
C33B C32B C31B 119.1(6) . . ?
C32B C33B C34B 121.9(6) . . ?
C33B C34B C29B 118.6(6) . . ?
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
Re1A O1A 1.779(2) . ?
Re1A O1A 1.779(2) 2_556 ?
Re1A P3A 2.5008(9) 2_556 ?
Re1A P3A 2.5008(9) . ?
Re1A P5A 2.5221(8) . ?
Re1A P5A 2.5221(8) 2_556 ?
N1A C2A 1.445(4) . ?
N1A C4A 1.451(4) . ?
N1A C6A 1.453(4) . ?
C2A P3A 1.848(3) . ?
P3A C11A 1.810(4) . ?
P3A C17A 1.821(3) . ?
C4A P5A 1.843(3) . ?
P5A C29A 1.818(4) . ?
P5A C23A 1.830(3) . ?
C6A P7A 1.808(4) . ?
P7A O9A 1.492(3) . ?
P7A O8A 1.520(3) . ?
P7A O10A 1.578(3) . ?
C11A C12A 1.384(5) . ?
C11A C16A 1.395(5) . ?
C12A C13A 1.385(6) . ?
C13A C14A 1.355(7) . ?
C14A C15A 1.381(7) . ?
C15A C16A 1.383(6) . ?
C17A C22A 1.380(5) . ?
C17A C18A 1.387(5) . ?
C18A C19A 1.389(6) . ?
C19A C20A 1.361(7) . ?
C20A C21A 1.368(6) . ?
C21A C22A 1.391(5) . ?
C23A C28A 1.384(5) . ?
C23A C24A 1.392(5) . ?
C24A C25A 1.390(5) . ?
C25A C26A 1.376(6) . ?
C26A C27A 1.362(6) . ?
C27A C28A 1.387(5) . ?
C29A C30A 1.384(5) . ?
C29A C34A 1.391(5) . ?
C30A C31A 1.370(6) . ?
C31A C32A 1.365(6) . ?
C32A C33A 1.384(6) . ?
C33A C34A 1.371(6) . ?
Re1B O1B 1.781(3) . ?
Re1B O1B 1.781(3) 2_665 ?
Re1B P3B 2.5104(9) . ?
Re1B P3B 2.5104(9) 2_665 ?
Re1B P5B 2.5261(11) . ?
Re1B P5B 2.5261(11) 2_665 ?
N1B C4B 1.454(5) . ?
N1B C2B 1.456(5) . ?
N1B C6B 1.460(5) . ?
C2B P3B 1.830(4) . ?
P3B C11B 1.820(4) . ?
P3B C17B 1.822(4) . ?
C4B P5B 1.845(4) . ?
P5B C23B 1.819(4) . ?
P5B C29B 1.833(4) . ?
C6B P7B 1.805(4) . ?
P7B O8B 1.499(4) . ?
P7B O9B 1.524(4) . ?
P7B O10B 1.530(3) . ?
C11B C12B 1.375(6) . ?
C11B C16B 1.399(5) . ?
C12B C13B 1.387(6) . ?
C13B C14B 1.379(7) . ?
C14B C15B 1.353(7) . ?
C15B C16B 1.389(6) . ?
C17B C18B 1.389(6) . ?
C17B C22B 1.397(5) . ?
C18B C19B 1.397(6) . ?
C19B C20B 1.364(7) . ?
C20B C21B 1.364(7) . ?
C21B C22B 1.377(6) . ?
C23B C24B 1.388(7) . ?
C23B C28B 1.391(6) . ?
C24B C25B 1.406(7) . ?
C25B C26B 1.360(9) . ?
C26B C27B 1.366(9) . ?
C27B C28B 1.393(7) . ?
C29B C30B 1.366(7) . ?
C29B C34B 1.397(6) . ?
C30B C31B 1.387(6) . ?
C31B C32B 1.372(9) . ?
C32B C33B 1.356(9) . ?
C33B C34B 1.392(7) . ?
