# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_rds539_0m
_database_code_depnum_ccdc_archive 'CCDC 1547643'

#Added by publCIF



_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_publcif_datablock.id            {a23fdc6c-1130-47ef-9784-b6f24de40edc}
_audit_creation_date             2016-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H52 N3 P2 Re'
_chemical_formula_sum            'C36 H52 N3 P2 Re'
_chemical_formula_weight         774.94
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.7663(5)
_cell_length_b                   14.1650(4)
_cell_length_c                   35.8694(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6994.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7832
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.594
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0499 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37210
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.772
_diffrn_reflns_theta_min         2.140
_diffrn_ambient_temperature      101.6
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7396
_reflns_number_total             9080
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    ?
_refine_diff_density_max         1.409
_refine_diff_density_min         -2.690
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+17.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C15(H15), C16(H16), C19(H19), C31(H31), C32(H32),
 C33(H33)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,
 H12B,H12C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.028
;
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
Re1 Re 1.04752(2) 0.47738(2) 0.14906(2) 0.01329(4) Uani 1 1 d . . . . .
P1 P 1.03226(7) 0.62594(6) 0.11672(3) 0.01392(18) Uani 1 1 d . . . . .
P2 P 1.05326(7) 0.30639(6) 0.15134(3) 0.01488(17) Uani 1 1 d . . . . .
N1 N 1.0007(2) 0.4382(2) 0.08983(8) 0.0143(6) Uani 1 1 d . . . . .
N2 N 1.0688(2) 0.5134(2) 0.19313(9) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.8154(2) 0.4806(2) 0.15988(8) 0.0175(6) Uani 1 1 d . . . . .
C1 C 1.1353(3) 0.6768(2) 0.08972(11) 0.0180(7) Uani 1 1 d . . . . .
H1 H 1.1942 0.6741 0.1060 0.022 Uiso 1 1 calc R . . . .
C2 C 1.1211(3) 0.7795(3) 0.07798(11) 0.0243(9) Uani 1 1 d . . . . .
H2A H 1.1781 0.8008 0.0639 0.036 Uiso 1 1 calc GR . . . .
H2B H 1.1132 0.8190 0.1002 0.036 Uiso 1 1 calc GR . . . .
H2C H 1.0631 0.7847 0.0623 0.036 Uiso 1 1 calc GR . . . .
C3 C 1.1555(3) 0.6159(3) 0.05550(11) 0.0218(8) Uani 1 1 d . . . . .
H3A H 1.1041 0.6257 0.0370 0.033 Uiso 1 1 calc GR . . . .
H3B H 1.1571 0.5493 0.0628 0.033 Uiso 1 1 calc GR . . . .
H3C H 1.2183 0.6337 0.0447 0.033 Uiso 1 1 calc GR . . . .
C4 C 0.9886(3) 0.7248(2) 0.14533(11) 0.0180(7) Uani 1 1 d . . . . .
H4 H 0.9780 0.7801 0.1285 0.022 Uiso 1 1 calc R . . . .
C5 C 0.8934(3) 0.7044(3) 0.16541(13) 0.0261(9) Uani 1 1 d . . . . .
H5A H 0.9046 0.6578 0.1851 0.039 Uiso 1 1 calc GR . . . .
H5B H 0.8459 0.6795 0.1476 0.039 Uiso 1 1 calc GR . . . .
H5C H 0.8684 0.7629 0.1764 0.039 Uiso 1 1 calc GR . . . .
C6 C 1.0669(3) 0.7513(3) 0.17344(11) 0.0215(8) Uani 1 1 d . . . . .
H6A H 1.0423 0.8009 0.1900 0.032 Uiso 1 1 calc GR . . . .
H6B H 1.1244 0.7744 0.1602 0.032 Uiso 1 1 calc GR . . . .
H6C H 1.0843 0.6956 0.1882 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.9425(3) 0.5970(2) 0.08189(10) 0.0149(7) Uani 1 1 d . . . . .
C8 C 0.9419(3) 0.5009(2) 0.07019(10) 0.0146(7) Uani 1 1 d . . . . .
C9 C 0.8758(3) 0.4775(3) 0.04173(10) 0.0191(7) Uani 1 1 d . . . . .
H9 H 0.8745 0.4149 0.0322 0.023 Uiso 1 1 calc R . . . .
C10 C 0.8123(3) 0.5446(3) 0.02739(11) 0.0204(8) Uani 1 1 d . . . . .
H10 H 0.7690 0.5264 0.0081 0.024 Uiso 1 1 calc R . . . .
C11 C 0.8096(3) 0.6371(3) 0.04012(11) 0.0211(8) Uani 1 1 d . . . . .
C12 C 0.7364(3) 0.7071(3) 0.02559(13) 0.0315(10) Uani 1 1 d . . . . .
H12A H 0.7454 0.7152 -0.0013 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.7457 0.7679 0.0381 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.6707 0.6838 0.0305 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.8770(3) 0.6623(3) 0.06711(10) 0.0188(8) Uani 1 1 d . . . . .
H13 H 0.8786 0.7256 0.0758 0.023 Uiso 1 1 calc R . . . .
C14 C 1.0247(3) 0.3489(2) 0.07638(10) 0.0162(7) Uani 1 1 d . . . . .
C15 C 1.0305(3) 0.3255(3) 0.03837(10) 0.0188(8) Uani 1 1 d . . . . .
H15 H 1.0213 0.3734 0.0202 0.023 Uiso 1 1 calc R . . . .
C16 C 1.0493(3) 0.2340(3) 0.02689(11) 0.0224(8) Uani 1 1 d . . . . .
H16 H 1.0508 0.2206 0.0009 0.027 Uiso 1 1 calc R . . . .
C17 C 1.0663(3) 0.1608(3) 0.05202(12) 0.0228(8) Uani 1 1 d . . . . .
C18 C 1.0796(3) 0.0598(3) 0.03934(13) 0.0308(10) Uani 1 1 d . . . . .
H18A H 1.1167 0.0249 0.0581 0.046 Uiso 1 1 calc GR . . . .
H18B H 1.1149 0.0590 0.0156 0.046 Uiso 1 1 calc GR . . . .
H18C H 1.0158 0.0302 0.0360 0.046 Uiso 1 1 calc GR . . . .
C19 C 1.0683(3) 0.1846(2) 0.08936(11) 0.0182(8) Uani 1 1 d . . . . .
H19 H 1.0826 0.1367 0.1071 0.022 Uiso 1 1 calc R . . . .
C20 C 1.0501(3) 0.2766(2) 0.10212(10) 0.0159(7) Uani 1 1 d . . . . .
C21 C 0.9556(3) 0.2345(2) 0.17227(12) 0.0245(8) Uani 1 1 d . . . . .
H21 H 0.9787 0.1675 0.1724 0.029 Uiso 1 1 calc R . . . .
C22 C 0.9368(4) 0.2622(3) 0.21275(13) 0.0357(11) Uani 1 1 d . . . . .
H22A H 0.9240 0.3301 0.2142 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.9940 0.2469 0.2279 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.8805 0.2273 0.2222 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.8622(3) 0.2370(3) 0.14966(15) 0.0323(10) Uani 1 1 d . . . . .
H23A H 0.8151 0.1930 0.1605 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.8760 0.2184 0.1239 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.8353 0.3010 0.1500 0.048 Uiso 1 1 calc GR . . . .
C24 C 1.1675(3) 0.2592(3) 0.17191(11) 0.0200(8) Uani 1 1 d . . . . .
H24 H 1.2203 0.2723 0.1535 0.024 Uiso 1 1 calc R . . . .
C25 C 1.1699(3) 0.1522(3) 0.17956(12) 0.0243(9) Uani 1 1 d . . . . .
H25A H 1.2351 0.1338 0.1877 0.036 Uiso 1 1 calc GR . . . .
H25B H 1.1532 0.1179 0.1567 0.036 Uiso 1 1 calc GR . . . .
H25C H 1.1227 0.1367 0.1991 0.036 Uiso 1 1 calc GR . . . .
C26 C 1.1949(3) 0.3121(3) 0.20780(12) 0.0276(9) Uani 1 1 d . . . . .
H26A H 1.1461 0.2996 0.2270 0.041 Uiso 1 1 calc GR . . . .
H26B H 1.1976 0.3800 0.2027 0.041 Uiso 1 1 calc GR . . . .
H26C H 1.2586 0.2904 0.2165 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.8998(3) 0.4779(3) 0.15522(9) 0.0170(7) Uani 1 1 d . . . . .
C28 C 0.7167(3) 0.4805(2) 0.16881(10) 0.0165(7) Uani 1 1 d . . . . .
C29 C 0.6910(3) 0.4953(2) 0.20589(11) 0.0197(8) Uani 1 1 d . . . . .
C30 C 0.7664(3) 0.5125(3) 0.23513(11) 0.0302(10) Uani 1 1 d . . . . .
H30A H 0.7346 0.5226 0.2592 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.8045 0.5685 0.2285 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.8094 0.4576 0.2368 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.5928(3) 0.4941(3) 0.21477(12) 0.0245(9) Uani 1 1 d . . . . .
H31 H 0.5729 0.5028 0.2399 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5239(3) 0.4803(3) 0.18731(12) 0.0253(9) Uani 1 1 d . . . . .
H32 H 0.4569 0.4795 0.1937 0.030 Uiso 1 1 calc R . . . .
C33 C 0.5514(3) 0.4678(2) 0.15071(11) 0.0218(7) Uani 1 1 d . . . . .
H33 H 0.5028 0.4594 0.1322 0.026 Uiso 1 1 calc R . . . .
C34 C 0.6488(3) 0.4671(2) 0.14020(10) 0.0196(8) Uani 1 1 d . . . . .
C35 C 0.6803(3) 0.4538(3) 0.10047(12) 0.0284(9) Uani 1 1 d . . . . .
H35A H 0.6236 0.4389 0.0850 0.043 Uiso 1 1 calc GR . . . .
H35B H 0.7272 0.4019 0.0991 0.043 Uiso 1 1 calc GR . . . .
H35C H 0.7106 0.5120 0.0914 0.043 Uiso 1 1 calc GR . . . .
C36 C 1.1986(3) 0.4617(3) 0.12808(11) 0.0208(8) Uani 1 1 d . . . . .
H36A H 1.2223 0.5230 0.1192 0.031 Uiso 1 1 calc GR . . . .
H36B H 1.1996 0.4162 0.1075 0.031 Uiso 1 1 calc GR . . . .
H36C H 1.2405 0.4390 0.1483 0.031 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re1 P1 2.4121(9) . ?
Re1 P2 2.4248(8) . ?
Re1 N1 2.289(3) . ?
Re1 N2 1.687(3) . ?
Re1 C27 2.046(4) . ?
Re1 C36 2.223(4) . ?
P1 C1 1.862(4) . ?
P1 C4 1.837(4) . ?
P1 C7 1.805(4) . ?
P2 C20 1.816(4) . ?
P2 C21 1.846(4) . ?
P2 C24 1.861(4) . ?
N1 C8 1.394(4) . ?
N1 C14 1.394(4) . ?
N3 C27 1.175(5) . ?
N3 C28 1.395(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.528(5) . ?
C1 C3 1.525(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.523(5) . ?
C4 C6 1.523(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.423(5) . ?
C7 C13 1.397(5) . ?
C8 C9 1.407(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C11 C12 1.507(5) . ?
C11 C13 1.388(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 C20 1.422(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(6) . ?
C17 C18 1.512(5) . ?
C17 C19 1.381(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.405(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.526(6) . ?
C21 C23 1.521(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.541(5) . ?
C24 C26 1.537(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.393(5) . ?
C28 C34 1.401(5) . ?
C29 C30 1.495(6) . ?
C29 C31 1.390(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(5) . ?
C34 C35 1.501(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
P1 Re1 P2 152.94(3) . . ?
N1 Re1 P1 74.96(7) . . ?
N1 Re1 P2 78.36(7) . . ?
N2 Re1 P1 101.66(11) . . ?
N2 Re1 P2 105.35(11) . . ?
N2 Re1 N1 172.93(14) . . ?
N2 Re1 C27 94.06(15) . . ?
N2 Re1 C36 100.65(16) . . ?
C27 Re1 P1 87.85(10) . . ?
C27 Re1 P2 91.84(10) . . ?
C27 Re1 N1 79.70(12) . . ?
C27 Re1 C36 165.24(14) . . ?
C36 Re1 P1 90.33(10) . . ?
C36 Re1 P2 83.17(9) . . ?
C36 Re1 N1 85.68(13) . . ?
C1 P1 Re1 121.40(12) . . ?
C4 P1 Re1 115.13(13) . . ?
C4 P1 C1 104.20(17) . . ?
C7 P1 Re1 101.19(11) . . ?
C7 P1 C1 104.43(17) . . ?
C7 P1 C4 109.64(17) . . ?
C20 P2 Re1 101.45(11) . . ?
C20 P2 C21 104.47(18) . . ?
C20 P2 C24 108.79(18) . . ?
C21 P2 Re1 122.76(13) . . ?
C21 P2 C24 104.82(19) . . ?
C24 P2 Re1 113.56(12) . . ?
C8 N1 Re1 118.6(2) . . ?
C8 N1 C14 122.8(3) . . ?
C14 N1 Re1 118.3(2) . . ?
C27 N3 C28 174.6(4) . . ?
P1 C1 H1 107.5 . . ?
C2 C1 P1 114.5(3) . . ?
C2 C1 H1 107.5 . . ?
C3 C1 P1 109.8(2) . . ?
C3 C1 H1 107.5 . . ?
C3 C1 C2 109.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4 108.0 . . ?
C5 C4 P1 113.7(3) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C6 110.0(3) . . ?
C6 C4 P1 109.0(3) . . ?
C6 C4 H4 108.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 115.2(3) . . ?
C13 C7 P1 123.7(3) . . ?
C13 C7 C8 121.1(3) . . ?
N1 C8 C7 117.2(3) . . ?
N1 C8 C9 126.3(3) . . ?
C9 C8 C7 116.3(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(4) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 C13 117.0(3) . . ?
C13 C11 C12 121.2(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13 119.1 . . ?
C11 C13 C7 121.7(4) . . ?
C11 C13 H13 119.1 . . ?
N1 C14 C15 124.3(3) . . ?
N1 C14 C20 119.1(3) . . ?
C15 C14 C20 116.5(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(4) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 122.0(4) . . ?
C19 C17 C16 116.7(3) . . ?
C19 C17 C18 121.3(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19 118.7 . . ?
C17 C19 C20 122.6(3) . . ?
C20 C19 H19 118.7 . . ?
C14 C20 P2 118.0(3) . . ?
C19 C20 P2 121.9(3) . . ?
C19 C20 C14 120.0(3) . . ?
P2 C21 H21 107.1 . . ?
C22 C21 P2 111.6(3) . . ?
C22 C21 H21 107.1 . . ?
C23 C21 P2 112.7(3) . . ?
C23 C21 H21 107.1 . . ?
C23 C21 C22 111.0(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.6 . . ?
C25 C24 P2 116.2(3) . . ?
C25 C24 H24 106.6 . . ?
C26 C24 P2 111.4(3) . . ?
C26 C24 H24 106.6 . . ?
C26 C24 C25 109.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 Re1 177.4(3) . . ?
N3 C28 C34 118.8(3) . . ?
C29 C28 N3 117.8(3) . . ?
C29 C28 C34 123.4(4) . . ?
C28 C29 C30 121.2(4) . . ?
C31 C29 C28 117.7(4) . . ?
C31 C29 C30 121.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31 119.8 . . ?
C32 C31 C29 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C28 C34 C35 121.3(4) . . ?
C33 C34 C28 116.3(3) . . ?
C33 C34 C35 122.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Re1 C36 H36A 109.5 . . ?
Re1 C36 H36B 109.5 . . ?
Re1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Re1 P1 C1 C2 -167.7(2) . . . . ?
Re1 P1 C1 C3 68.2(3) . . . . ?
Re1 P1 C4 C5 -53.9(3) . . . . ?
Re1 P1 C4 C6 69.2(3) . . . . ?
Re1 P1 C7 C8 -29.3(3) . . . . ?
Re1 P1 C7 C13 150.3(3) . . . . ?
Re1 P2 C20 C14 -13.3(3) . . . . ?
Re1 P2 C20 C19 169.2(3) . . . . ?
Re1 P2 C21 C22 -56.7(3) . . . . ?
Re1 P2 C21 C23 69.0(3) . . . . ?
Re1 P2 C24 C25 171.3(2) . . . . ?
Re1 P2 C24 C26 45.6(3) . . . . ?
Re1 N1 C8 C7 21.8(4) . . . . ?
Re1 N1 C8 C9 -152.8(3) . . . . ?
Re1 N1 C14 C15 -158.1(3) . . . . ?
Re1 N1 C14 C20 18.5(4) . . . . ?
P1 C7 C8 N1 7.9(4) . . . . ?
P1 C7 C8 C9 -177.0(3) . . . . ?
P1 C7 C13 C11 179.5(3) . . . . ?
N1 C8 C9 C10 171.9(4) . . . . ?
N1 C14 C15 C16 -176.3(4) . . . . ?
N1 C14 C20 P2 -1.8(5) . . . . ?
N1 C14 C20 C19 175.8(3) . . . . ?
N3 C28 C29 C30 1.0(5) . . . . ?
N3 C28 C29 C31 -179.3(3) . . . . ?
N3 C28 C34 C33 -179.9(3) . . . . ?
N3 C28 C34 C35 -0.5(5) . . . . ?
C1 P1 C4 C5 170.6(3) . . . . ?
C1 P1 C4 C6 -66.2(3) . . . . ?
C1 P1 C7 C8 97.5(3) . . . . ?
C1 P1 C7 C13 -82.9(3) . . . . ?
C4 P1 C1 C2 -35.8(3) . . . . ?
C4 P1 C1 C3 -159.9(3) . . . . ?
C4 P1 C7 C8 -151.3(3) . . . . ?
C4 P1 C7 C13 28.3(4) . . . . ?
C7 P1 C1 C2 79.2(3) . . . . ?
C7 P1 C1 C3 -44.9(3) . . . . ?
C7 P1 C4 C5 59.3(3) . . . . ?
C7 P1 C4 C6 -177.5(3) . . . . ?
C7 C8 C9 C10 -2.7(5) . . . . ?
C8 N1 C14 C15 28.2(5) . . . . ?
C8 N1 C14 C20 -155.2(3) . . . . ?
C8 C7 C13 C11 -0.9(6) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -176.6(4) . . . . ?
C9 C10 C11 C13 3.0(6) . . . . ?
C10 C11 C13 C7 -2.3(6) . . . . ?
C12 C11 C13 C7 177.3(4) . . . . ?
C13 C7 C8 N1 -171.7(3) . . . . ?
C13 C7 C8 C9 3.4(5) . . . . ?
C14 N1 C8 C7 -164.5(3) . . . . ?
C14 N1 C8 C9 20.9(6) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C15 C14 C20 P2 175.1(3) . . . . ?
C15 C14 C20 C19 -7.3(5) . . . . ?
C15 C16 C17 C18 175.5(4) . . . . ?
C15 C16 C17 C19 -3.2(6) . . . . ?
C16 C17 C19 C20 2.8(6) . . . . ?
C17 C19 C20 P2 -180.0(3) . . . . ?
C17 C19 C20 C14 2.5(6) . . . . ?
C18 C17 C19 C20 -175.9(4) . . . . ?
C20 P2 C21 C22 -170.9(3) . . . . ?
C20 P2 C21 C23 -45.2(3) . . . . ?
C20 P2 C24 C25 -76.6(3) . . . . ?
C20 P2 C24 C26 157.8(3) . . . . ?
C20 C14 C15 C16 7.0(5) . . . . ?
C21 P2 C20 C14 115.2(3) . . . . ?
C21 P2 C20 C19 -62.3(4) . . . . ?
C21 P2 C24 C25 34.7(3) . . . . ?
C21 P2 C24 C26 -90.9(3) . . . . ?
C24 P2 C20 C14 -133.2(3) . . . . ?
C24 P2 C20 C19 49.2(4) . . . . ?
C24 P2 C21 C22 74.8(3) . . . . ?
C24 P2 C21 C23 -159.5(3) . . . . ?
C28 C29 C31 C32 -1.2(5) . . . . ?
C29 C28 C34 C33 -1.0(5) . . . . ?
C29 C28 C34 C35 178.4(3) . . . . ?
C29 C31 C32 C33 -0.1(6) . . . . ?
C30 C29 C31 C32 178.5(4) . . . . ?
C31 C32 C33 C34 1.0(6) . . . . ?
C32 C33 C34 C28 -0.4(5) . . . . ?
C32 C33 C34 C35 -179.8(3) . . . . ?
C34 C28 C29 C30 -177.9(3) . . . . ?
C34 C28 C29 C31 1.8(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rds542_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1547644'
#Added by publCIF



_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
#Added by publCIF




_cell_special_details            ?
_publcif_datablock.id            {75071aac-e8d0-47a9-9204-703fc2a6d6c9}


# publcif _publ_body_element loop end
_audit_creation_date             2016-08-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H43 N2 O P2 Re'
_chemical_formula_sum            'C28 H43 N2 O P2 Re'
_chemical_formula_weight         671.78
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3267(4)
_cell_length_b                   10.4045(3)
_cell_length_c                   12.0968(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.9900(10)
_cell_angle_gamma                90
_cell_volume                     1415.00(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0411 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.4957.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'grown by slow evaporation from dichloromethane'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25501
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.780
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3370
_reflns_number_total             3679
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.151
_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)+(0.0273P)²+2.8626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          
;
The symmetry generated disorder around rhenium-nitrido-acyl moiety
was modeled using the PART command by assigning those atoms to PART=-1.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N1(0.5) Re1(0.5) C1(0.5) O1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N2 N 0.7500 0.1410(4) 0.7500 0.0376(9) Uani 1 2 d S T P A .
C10 C 0.4269(3) 0.3912(4) 0.7667(3) 0.0389(8) Uani 1 1 d . . . . .
H10 H 0.3489 0.3463 0.7482 0.047 Uiso 1 1 calc R . . . .
N1 N 0.7400(5) 0.3972(7) 0.9123(5) 0.0308(12) Uani 0.5 1 d . . . A -1
C11 C 0.4168(4) 0.5242(4) 0.7109(5) 0.0608(12) Uani 1 1 d . . . . .
H11A H 0.3590 0.5766 0.7449 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.3904 0.5142 0.6312 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.4946 0.5667 0.7211 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.4866(4) 0.2794(4) 0.5597(3) 0.0458(9) Uani 1 1 d . . . . .
H13 H 0.4895 0.3666 0.5254 0.055 Uiso 1 1 calc R . . . .
C8 C 0.6575(3) -0.0481(3) 0.8278(3) 0.0372(7) Uani 1 1 d . . . . .
H8 H 0.7318 -0.0917 0.8382 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6503(3) 0.0739(3) 0.7792(3) 0.0308(6) Uani 1 1 d . . . . .
C4 C 0.5390(3) 0.1357(3) 0.7670(3) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.4395(3) 0.0744(4) 0.8010(3) 0.0341(7) Uani 1 1 d . . . . .
H5 H 0.3649 0.1174 0.7911 0.041 Uiso 1 1 calc R . . . .
C6 C 0.4461(3) -0.0458(4) 0.8484(3) 0.0397(8) Uani 1 1 d . . . . .
C7 C 0.5572(3) -0.1065(4) 0.8612(3) 0.0405(8) Uani 1 1 d . . . . .
H7 H 0.5643 -0.1898 0.8935 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3406(4) -0.1095(4) 0.8902(3) 0.0500(10) Uani 1 1 d . . . . .
H9A H 0.3568 -0.1222 0.9709 0.075 Uiso 1 1 calc GR . . . .
H9B H 0.3261 -0.1929 0.8534 0.075 Uiso 1 1 calc GR . . . .
H9C H 0.2703 -0.0548 0.8735 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.4523(4) 0.3990(6) 0.8915(4) 0.0726(16) Uani 1 1 d . . . . .
H12A H 0.5305 0.4384 0.9119 0.109 Uiso 1 1 calc GR . . . .
H12B H 0.4519 0.3124 0.9232 0.109 Uiso 1 1 calc GR . . . .
H12C H 0.3912 0.4514 0.9206 0.109 Uiso 1 1 calc GR . . . .
C14 C 0.5670(6) 0.1923(5) 0.5018(4) 0.0803(19) Uani 1 1 d . . . . .
H14A H 0.5734 0.1085 0.5391 0.120 Uiso 1 1 calc GR . . . .
H14B H 0.6461 0.2311 0.5049 0.120 Uiso 1 1 calc GR . . . .
H14C H 0.5334 0.1808 0.4239 0.120 Uiso 1 1 calc GR . . . .
C15 C 0.3574(5) 0.2341(7) 0.5417(4) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.3316 0.2260 0.4617 0.130 Uiso 1 1 calc GR . . . .
H15B H 0.3069 0.2968 0.5741 0.130 Uiso 1 1 calc GR . . . .
H15C H 0.3509 0.1505 0.5777 0.130 Uiso 1 1 calc GR . . . .
Re1 Re 0.74877(2) 0.34245(2) 0.78354(2) 0.02185(7) Uani 0.5 1 d . . . . .
C1 C 0.7446(5) 0.4948(7) 0.6801(6) 0.0368(15) Uani 0.5 1 d . . . A -1
O1 O 0.7429(5) 0.4697(7) 0.5788(5) 0.0472(14) Uani 0.5 1 d . . . A -1
C2 C 0.7402(12) 0.6342(7) 0.7180(11) 0.065(4) Uani 0.5 1 d . . . A -1
H2A H 0.6598 0.6683 0.6979 0.097 Uiso 0.5 1 calc GR . . A -1
H2B H 0.7970 0.6853 0.6814 0.097 Uiso 0.5 1 calc GR . . A -1
H2C H 0.7611 0.6387 0.7989 0.097 Uiso 0.5 1 calc GR . . A -1
P1 P 0.54108(6) 0.29576(8) 0.70904(7) 0.02919(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N2 C3 1.409(4) . ?
N2 C3 1.409(4) 2_656 ?
N2 Re1 2.135(4) . ?
N2 Re1 2.135(4) 2_656 ?
C10 H10 1.0000 . ?
C10 C11 1.538(6) . ?
C10 C12 1.504(6) . ?
C10 P1 1.835(3) . ?
N1 Re1 1.673(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.516(6) . ?
C13 C15 1.528(7) . ?
C13 P1 1.844(4) . ?
C8 H8 0.9500 . ?
C8 C3 1.398(5) . ?
C8 C7 1.391(5) . ?
C3 C4 1.407(4) . ?
C4 C5 1.400(4) . ?
C4 P1 1.808(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 C7 1.399(5) . ?
C6 C9 1.507(5) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Re1 C1 2.016(7) . ?
Re1 P1 2.4204(7) 2_656 ?
Re1 P1 2.4630(8) . ?
C1 O1 1.250(9) . ?
C1 C2 1.524(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P1 Re1 2.4204(7) 2_656 ?

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
C3 N2 C3 120.6(4) . 2_656 ?
C3 N2 Re1 123.93(19) 2_656 . ?
C3 N2 Re1 114.52(18) . . ?
C3 N2 Re1 114.52(18) 2_656 2_656 ?
C3 N2 Re1 123.93(19) . 2_656 ?
Re1 N2 Re1 22.02(4) . 2_656 ?
C11 C10 H10 107.8 . . ?
C11 C10 P1 109.7(3) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 112.7(4) . . ?
C12 C10 P1 110.7(3) . . ?
P1 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C13 H13 107.4 . . ?
C14 C13 C15 111.6(5) . . ?
C14 C13 P1 111.1(4) . . ?
C15 C13 H13 107.4 . . ?
C15 C13 P1 111.7(3) . . ?
P1 C13 H13 107.4 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C8 C3 N2 123.2(3) . . ?
C8 C3 C4 117.7(3) . . ?
C4 C3 N2 118.9(3) . . ?
C3 C4 P1 114.1(2) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 P1 125.6(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 117.4(3) . . ?
C5 C6 C9 122.3(4) . . ?
C7 C6 C9 120.2(4) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 Re1 P1 76.40(2) . . ?
N2 Re1 P1 77.34(2) . 2_656 ?
N1 Re1 N2 120.9(3) . . ?
N1 Re1 C1 108.1(3) . . ?
N1 Re1 P1 101.74(19) . 2_656 ?
N1 Re1 P1 104.21(19) . . ?
C1 Re1 N2 130.8(2) . . ?
C1 Re1 P1 88.79(17) . . ?
C1 Re1 P1 97.43(18) . 2_656 ?
P1 Re1 P1 149.91(3) 2_656 . ?
O1 C1 Re1 116.1(6) . . ?
O1 C1 C2 119.7(8) . . ?
C2 C1 Re1 124.1(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 P1 C13 104.77(18) . . ?
C10 P1 Re1 127.82(11) . 2_656 ?
C10 P1 Re1 116.14(11) . . ?
C13 P1 Re1 124.57(13) . . ?
C13 P1 Re1 105.37(13) . 2_656 ?
C4 P1 C10 107.91(16) . . ?
C4 P1 C13 106.05(17) . . ?
C4 P1 Re1 103.29(10) . 2_656 ?
C4 P1 Re1 95.55(10) . . ?
Re1 P1 Re1 19.195(11) 2_656 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
F000
Cell_measurement_reflections
Cell_measurement_theta_range
sin_theta_over_lambda_max
hkl_range
Structure_factor_coefficient
Weighting_scheme

loop_
_publcif_info_exptl_table_header_item
Datablock_name
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rds533_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1588815'
_audit_update_record             
;
2017-12-03 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2017-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H43 N2 P2 Re'
_chemical_formula_sum            'C27 H43 N2 P2 Re'
_chemical_formula_weight         643.77
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.3035(3)
_cell_length_b                   9.4544(3)
_cell_length_c                   12.6328(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.635(2)
_cell_angle_gamma                90
_cell_volume                     1338.07(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.627
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    4.678
_exptl_absorpt_correction_T_max  0.6609
_exptl_absorpt_correction_T_min  0.2963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0508 before and 0.0429 after correction. The Ratio of minimum to maximum transmission is 0.4483. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29029
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2862
_reflns_number_total             2962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.448
_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)+7.8863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Re1(0.5) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C8(H8A,H8B,H8C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
P1 P 0.54204(10) 0.81220(13) 0.70933(11) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.4408(5) 0.5745(6) 0.8041(4) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.366464 0.622878 0.795584 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6573(5) 0.4343(6) 0.8265(5) 0.0291(12) Uani 1 1 d . . . . .
H3 H 0.730549 0.383615 0.833589 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5396(4) 0.6381(5) 0.7678(4) 0.0194(10) Uani 1 1 d . . . . .
C13 C 0.4471(5) 0.9354(6) 0.8792(4) 0.0255(11) Uani 1 1 d . . . . .
H13A H 0.455252 0.842459 0.913705 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.380073 0.986376 0.903403 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.520721 0.989628 0.898127 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.4101(5) 1.0578(6) 0.7003(4) 0.0246(11) Uani 1 1 d . . . . .
H14A H 0.487091 1.107040 0.708370 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.351220 1.115963 0.730743 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.383110 1.041376 0.624387 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.5588(5) 0.3740(6) 0.8624(4) 0.0274(12) Uani 1 1 d . . . . .
H4 H 0.566369 0.283156 0.894795 0.033 Uiso 1 1 calc R . . . .
C12 C 0.4240(4) 0.9165(5) 0.7588(4) 0.0173(9) Uani 1 1 d . . . . .
H12 H 0.347310 0.863376 0.741594 0.021 Uiso 1 1 calc R . . . .
C2 C 0.6513(4) 0.5688(5) 0.7798(5) 0.0254(11) Uani 1 1 d . . . . .
C8 C 0.3438(5) 0.3783(6) 0.8980(5) 0.0315(13) Uani 1 1 d . . . . .
H8A H 0.340018 0.417049 0.969443 0.047 Uiso 1 1 calc GR . . . .
H8B H 0.353495 0.275389 0.902743 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.269906 0.401001 0.851392 0.047 Uiso 1 1 calc GR . . . .
C9 C 0.4911(6) 0.7877(6) 0.5661(5) 0.0334(14) Uani 1 1 d . . . . .
H9 H 0.493510 0.882174 0.530862 0.040 Uiso 1 1 calc R . . . .
C11 C 0.3624(7) 0.7337(8) 0.5451(6) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.357405 0.640420 0.578036 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.337828 0.726326 0.467945 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.309547 0.799835 0.575904 0.081 Uiso 1 1 calc GR . . . .
C10 C 0.5739(9) 0.6894(7) 0.5153(6) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.653016 0.733011 0.518788 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.541504 0.672593 0.440542 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.580719 0.599241 0.553947 0.100 Uiso 1 1 calc GR . . . .
Re1 Re 0.74950(4) 0.86432(4) 0.72027(3) 0.01522(12) Uani 0.5 1 d . . . . .
C5 C 0.4488(5) 0.4422(6) 0.8525(4) 0.0250(11) Uani 1 1 d . . . . .
N1 N 0.7576(7) 0.9322(12) 0.6020(7) 0.028(2) Uani 0.5 1 d . . . A -1
C1 C 0.7536(10) 1.0376(12) 0.8321(12) 0.035(3) Uani 0.5 1 d . . . A -1
H1A H 0.752569 1.000203 0.904301 0.053 Uiso 0.5 1 calc GR . . A -1
H1B H 0.683701 1.098117 0.812759 0.053 Uiso 0.5 1 calc GR . . A -1
H1C H 0.826483 1.093118 0.829928 0.053 Uiso 0.5 1 calc GR . . A -1
N2C N 0.750000 0.6426(7) 0.750000 0.0341(18) Uani 1 2 d S T P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 C7 1.806(5) . ?
P1 C12 1.834(5) . ?
P1 C9 1.839(6) . ?
P1 Re1 2.3822(12) . ?
P1 Re1 2.4555(13) 2_656 ?
C6 H6 0.9500 . ?
C6 C7 1.398(7) . ?
C6 C5 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C3 C2 1.400(7) . ?
C7 C2 1.413(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.520(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.525(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(8) . ?
C12 H12 1.0000 . ?
C2 N2C 1.409(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C5 1.512(7) . ?
C9 H9 1.0000 . ?
C9 C11 1.531(10) . ?
C9 C10 1.521(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Re1 Re1 0.7498(7) 2_656 ?
Re1 N1 1.639(9) . ?
Re1 C1 2.160(12) . ?
Re1 N2C 2.130(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
C7 P1 C12 107.4(2) . . ?
C7 P1 C9 105.5(2) . . ?
C7 P1 Re1 95.80(16) . 2_656 ?
C7 P1 Re1 103.50(16) . . ?
C12 P1 C9 104.8(2) . . ?
C12 P1 Re1 128.62(16) . . ?
C12 P1 Re1 118.39(16) . 2_656 ?
C9 P1 Re1 122.8(2) . 2_656 ?
C9 P1 Re1 105.1(2) . . ?
Re1 P1 Re1 17.75(2) . 2_656 ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(5) . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C6 C7 P1 125.6(4) . . ?
C6 C7 C2 120.4(5) . . ?
C2 C7 P1 113.9(4) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(5) . . ?
C5 C4 H4 119.0 . . ?
P1 C12 H12 107.8 . . ?
C13 C12 P1 111.6(3) . . ?
C13 C12 C14 112.0(4) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 P1 109.8(3) . . ?
C14 C12 H12 107.8 . . ?
C3 C2 C7 117.3(5) . . ?
C3 C2 N2C 124.5(5) . . ?
N2C C2 C7 118.0(5) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
P1 C9 H9 107.6 . . ?
C11 C9 P1 112.3(4) . . ?
C11 C9 H9 107.6 . . ?
C10 C9 P1 111.2(5) . . ?
C10 C9 H9 107.6 . . ?
C10 C9 C11 110.3(6) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 Re1 P1 150.39(5) . 2_656 ?
Re1 Re1 P1 75.58(7) 2_656 2_656 ?
Re1 Re1 P1 86.67(7) 2_656 . ?
Re1 Re1 N1 156.6(4) 2_656 . ?
Re1 Re1 C1 49.3(4) 2_656 . ?
Re1 Re1 N2C 79.86(3) 2_656 . ?
N1 Re1 P1 101.6(3) . . ?
N1 Re1 P1 104.0(3) . 2_656 ?
N1 Re1 C1 107.5(6) . . ?
N1 Re1 N2C 123.1(4) . . ?
C1 Re1 P1 97.5(3) . . ?
C1 Re1 P1 88.8(3) . 2_656 ?
N2C Re1 P1 76.03(3) . 2_656 ?
N2C Re1 P1 77.65(3) . . ?
N2C Re1 C1 129.2(4) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C8 121.2(5) . . ?
C4 C5 C8 121.2(5) . . ?
Re1 C1 H1A 109.5 . . ?
Re1 C1 H1B 109.5 . . ?
Re1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N2C C2 120.6(6) 2_656 . ?
C2 N2C Re1 123.4(3) 2_656 2_656 ?
C2 N2C Re1 123.4(3) . . ?
C2 N2C Re1 115.1(3) . 2_656 ?
C2 N2C Re1 115.1(3) 2_656 . ?
Re1 N2C Re1 20.28(6) 2_656 . ?

_olex2_submission_special_instructions 'No special instructions were received'
