# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1474972'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 Br N2 O3 P Re'
_chemical_formula_sum            'C36 H25 Br N2 O3 P Re'
_chemical_formula_weight         830.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1355(3)
_cell_length_b                   35.4097(5)
_cell_length_c                   9.05694(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.2575(14)
_cell_angle_gamma                90
_cell_volume                     6136.76(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42977
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      30.68

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.355
_shelx_estimated_absorpt_T_min   0.501
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            87154
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.567
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14722
_reflns_number_gt                11559
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+14.0662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14722
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33911(2) 0.07398(2) 0.07408(2) 0.01055(5) Uani 1 1 d . . . . .
Re2 Re -0.15928(2) 0.07355(2) 0.70201(2) 0.01138(5) Uani 1 1 d . . . . .
Br1 Br 0.71280(3) 0.22927(2) -0.32883(6) 0.02511(12) Uani 1 1 d . . . . .
Br2 Br 0.21458(3) 0.23068(2) 1.10004(6) 0.02389(11) Uani 1 1 d . . . . .
P1 P 0.36878(6) 0.11285(3) 0.29993(12) 0.0116(2) Uani 1 1 d . . . . .
P2 P -0.13012(6) 0.11351(3) 0.47978(12) 0.0124(2) Uani 1 1 d . . . . .
O1 O 0.18125(17) 0.08389(10) 0.1227(4) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.29659(19) 0.02310(10) -0.1889(4) 0.0273(9) Uani 1 1 d . . . . .
O3 O 0.33014(18) 0.00450(10) 0.2761(4) 0.0232(8) Uani 1 1 d . . . . .
O4 O -0.16625(18) 0.00397(10) 0.5003(4) 0.0253(8) Uani 1 1 d . . . . .
O5 O -0.2000(2) 0.01992(11) 0.9556(4) 0.0350(10) Uani 1 1 d . . . . .
O6 O -0.31716(18) 0.08413(10) 0.6524(4) 0.0244(8) Uani 1 1 d . . . . .
N1 N 0.34677(19) 0.12245(11) -0.0709(4) 0.0136(8) Uani 1 1 d . . . . .
N2 N 0.45013(19) 0.06863(10) 0.0346(4) 0.0118(8) Uani 1 1 d . . . . .
N3 N -0.04867(19) 0.06803(10) 0.7446(4) 0.0119(8) Uani 1 1 d . . . . .
N4 N -0.15188(19) 0.12183(10) 0.8484(4) 0.0131(8) Uani 1 1 d . . . . .
C1 C 0.2927(3) 0.14254(13) -0.1218(5) 0.0175(10) Uani 1 1 d . . . . .
H1 H 0.2452 0.1363 -0.1041 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3146(3) 0.17412(13) -0.2052(5) 0.0193(11) Uani 1 1 d . . . . .
H2 H 0.2855 0.1925 -0.2509 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3862(2) 0.17296(13) -0.2071(5) 0.0168(10) Uani 1 1 d . . . . .
H3 H 0.4164 0.1903 -0.2548 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4067(2) 0.14048(13) -0.1232(5) 0.0134(9) Uani 1 1 d . . . . .
C5 C 0.4749(2) 0.12787(13) -0.1004(4) 0.0123(9) Uani 1 1 d . . . . .
C6 C 0.4953(2) 0.09434(12) -0.0320(5) 0.0116(9) Uani 1 1 d . . . . .
C7 C 0.5644(2) 0.07913(13) -0.0269(5) 0.0163(10) Uani 1 1 d . . . . .
H7 H 0.6055 0.0908 -0.0637 0.020 Uiso 1 1 calc R U . . .
C8 C 0.5604(2) 0.04450(13) 0.0411(5) 0.0155(10) Uani 1 1 d . . . . .
H8 H 0.5978 0.0274 0.0594 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4898(2) 0.03954(12) 0.0781(5) 0.0131(9) Uani 1 1 d . . . . .
H9 H 0.4722 0.0180 0.1283 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5323(2) 0.15244(12) -0.1571(5) 0.0129(9) Uani 1 1 d . . . . .
C11 C 0.5559(2) 0.18272(13) -0.0733(5) 0.0183(10) Uani 1 1 d . . . . .
H11 H 0.5348 0.1879 0.0193 0.022 Uiso 1 1 calc R U . . .
C12 C 0.6099(2) 0.20550(13) -0.1232(5) 0.0183(10) Uani 1 1 d . . . . .
H12 H 0.6261 0.2261 -0.0651 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6395(2) 0.19781(13) -0.2576(5) 0.0154(10) Uani 1 1 d . . . . .
C14 C 0.6177(3) 0.16759(13) -0.3448(5) 0.0189(10) Uani 1 1 d . . . . .
H14 H 0.6390 0.1625 -0.4373 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5640(2) 0.14514(13) -0.2920(5) 0.0178(10) Uani 1 1 d . . . . .
H15 H 0.5485 0.1243 -0.3493 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4088(2) 0.15946(13) 0.2816(5) 0.0134(9) Uani 1 1 d . . . . .
C17 C 0.3839(2) 0.18475(12) 0.1755(5) 0.0144(9) Uani 1 1 d . . . . .
H17 H 0.3465 0.1775 0.1123 0.017 Uiso 1 1 calc R U . . .
C18 C 0.4131(2) 0.22034(13) 0.1614(5) 0.0183(10) Uani 1 1 d . . . . .
H18 H 0.3955 0.2373 0.0891 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4679(3) 0.23123(14) 0.2519(6) 0.0224(11) Uani 1 1 d . . . . .
H19 H 0.4882 0.2555 0.2412 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4929(3) 0.20663(15) 0.3578(6) 0.0272(12) Uani 1 1 d . . . . .
H20 H 0.5306 0.2141 0.4200 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4636(3) 0.17129(14) 0.3740(5) 0.0210(11) Uani 1 1 d . . . . .
H21 H 0.4808 0.1548 0.4484 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4283(2) 0.08773(12) 0.4246(5) 0.0142(9) Uani 1 1 d . . . . .
C23 C 0.4962(2) 0.08066(12) 0.3750(5) 0.0147(10) Uani 1 1 d . . . . .
H23 H 0.5108 0.0907 0.2830 0.018 Uiso 1 1 calc R U . . .
C24 C 0.5422(2) 0.05924(13) 0.4581(5) 0.0164(10) Uani 1 1 d . . . . .
H24 H 0.5881 0.0546 0.4229 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5213(3) 0.04454(13) 0.5927(5) 0.0189(10) Uani 1 1 d . . . . .
H25 H 0.5525 0.0293 0.6489 0.023 Uiso 1 1 calc R U . . .
C26 C 0.4552(3) 0.05199(14) 0.6449(5) 0.0183(10) Uani 1 1 d . . . . .
H26 H 0.4412 0.0422 0.7378 0.022 Uiso 1 1 calc R U . . .
C27 C 0.4086(2) 0.07374(13) 0.5629(5) 0.0171(10) Uani 1 1 d . . . . .
H27 H 0.3635 0.0791 0.6006 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2891(2) 0.12176(13) 0.4062(5) 0.0134(9) Uani 1 1 d . . . . .
C29 C 0.2633(2) 0.15793(14) 0.4286(5) 0.0159(10) Uani 1 1 d . . . . .
H29 H 0.2890 0.1793 0.3956 0.019 Uiso 1 1 calc R U . . .
C30 C 0.1995(2) 0.16274(14) 0.5001(5) 0.0180(10) Uani 1 1 d . . . . .
H30 H 0.1809 0.1874 0.5123 0.022 Uiso 1 1 calc R U . . .
C31 C 0.1631(3) 0.13212(14) 0.5530(5) 0.0202(11) Uani 1 1 d . . . . .
H31 H 0.1203 0.1358 0.6038 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1886(2) 0.09598(14) 0.5325(5) 0.0184(10) Uani 1 1 d . . . . .
H32 H 0.1637 0.0748 0.5695 0.022 Uiso 1 1 calc R U . . .
C33 C 0.2512(2) 0.09093(13) 0.4568(5) 0.0169(10) Uani 1 1 d . . . . .
H33 H 0.2681 0.0661 0.4397 0.020 Uiso 1 1 calc R U . . .
C34 C 0.2402(3) 0.08096(13) 0.1062(5) 0.0177(10) Uani 1 1 d . . . . .
C35 C 0.3134(2) 0.04232(13) -0.0924(5) 0.0170(10) Uani 1 1 d . . . . .
C36 C 0.3345(2) 0.03050(13) 0.2008(5) 0.0136(9) Uani 1 1 d . . . . .
C37 C -0.0095(2) 0.03798(13) 0.7088(5) 0.0152(10) Uani 1 1 d . . . . .
H37 H -0.0271 0.0159 0.6622 0.018 Uiso 1 1 calc R U . . .
C38 C 0.0614(2) 0.04331(13) 0.7493(5) 0.0159(10) Uani 1 1 d . . . . .
H38 H 0.0986 0.0258 0.7367 0.019 Uiso 1 1 calc R U . . .
C39 C 0.0657(2) 0.07863(13) 0.8101(5) 0.0151(10) Uani 1 1 d . . . . .
H39 H 0.1069 0.0905 0.8465 0.018 Uiso 1 1 calc R U . . .
C40 C -0.0030(2) 0.09448(13) 0.8087(5) 0.0130(9) Uani 1 1 d . . . . .
C41 C -0.0235(2) 0.12794(12) 0.8752(5) 0.0120(9) Uani 1 1 d . . . . .
C42 C -0.0921(2) 0.14031(12) 0.8989(5) 0.0127(9) Uani 1 1 d . . . . .
C43 C -0.1126(2) 0.17237(13) 0.9826(5) 0.0156(10) Uani 1 1 d . . . . .
H43 H -0.0823 0.1899 1.0299 0.019 Uiso 1 1 calc R U . . .
C44 C -0.1842(3) 0.17323(14) 0.9824(5) 0.0190(10) Uani 1 1 d . . . . .
H44 H -0.2131 0.1915 1.0287 0.023 Uiso 1 1 calc R U . . .
C45 C -0.2063(2) 0.14176(13) 0.9003(5) 0.0167(10) Uani 1 1 d . . . . .
H45 H -0.2539 0.1353 0.8834 0.020 Uiso 1 1 calc R U . . .
C46 C 0.0341(2) 0.15318(12) 0.9311(5) 0.0134(9) Uani 1 1 d . . . . .
C47 C 0.0582(2) 0.18226(13) 0.8438(5) 0.0154(10) Uani 1 1 d . . . . .
H47 H 0.0379 0.1864 0.7493 0.019 Uiso 1 1 calc R U . . .
C48 C 0.1122(2) 0.20575(13) 0.8929(5) 0.0170(10) Uani 1 1 d . . . . .
H48 H 0.1290 0.2257 0.8327 0.020 Uiso 1 1 calc R U . . .
C49 C 0.1402(2) 0.19920(13) 1.0308(5) 0.0174(10) Uani 1 1 d . . . . .
C50 C 0.1174(3) 0.17012(13) 1.1199(5) 0.0196(10) Uani 1 1 d . . . . .
H50 H 0.1379 0.1661 1.2143 0.024 Uiso 1 1 calc R U . . .
C51 C 0.0642(3) 0.14691(13) 1.0692(5) 0.0178(10) Uani 1 1 d . . . . .
H51 H 0.0481 0.1266 1.1289 0.021 Uiso 1 1 calc R U . . .
C52 C -0.0900(2) 0.16014(13) 0.4987(5) 0.0146(10) Uani 1 1 d . . . . .
C53 C -0.0349(2) 0.17184(13) 0.4076(5) 0.0186(10) Uani 1 1 d . . . . .
H53 H -0.0173 0.1553 0.3341 0.022 Uiso 1 1 calc R U . . .
C54 C -0.0062(3) 0.20767(14) 0.4249(6) 0.0253(12) Uani 1 1 d . . . . .
H54 H 0.0311 0.2154 0.3631 0.030 Uiso 1 1 calc R U . . .
C55 C -0.0312(3) 0.23192(13) 0.5300(6) 0.0216(11) Uani 1 1 d . . . . .
H55 H -0.0108 0.2562 0.5414 0.026 Uiso 1 1 calc R U . . .
C56 C -0.0860(3) 0.22106(13) 0.6196(5) 0.0189(10) Uani 1 1 d . . . . .
H56 H -0.1038 0.2381 0.6914 0.023 Uiso 1 1 calc R U . . .
C57 C -0.1150(2) 0.18535(13) 0.6045(5) 0.0153(10) Uani 1 1 d . . . . .
H57 H -0.1523 0.1780 0.6669 0.018 Uiso 1 1 calc R U . . .
C58 C -0.0711(2) 0.08905(13) 0.3539(5) 0.0143(9) Uani 1 1 d . . . . .
C59 C -0.0907(2) 0.07641(13) 0.2128(5) 0.0157(10) Uani 1 1 d . . . . .
H59 H -0.1361 0.0817 0.1756 0.019 Uiso 1 1 calc R U . . .
C60 C -0.0434(3) 0.05619(13) 0.1278(5) 0.0183(10) Uani 1 1 d . . . . .
H60 H -0.0576 0.0468 0.0341 0.022 Uiso 1 1 calc R U . . .
C61 C 0.0234(3) 0.04962(13) 0.1768(5) 0.0179(10) Uani 1 1 d . . . . .
H61 H 0.0556 0.0364 0.1164 0.021 Uiso 1 1 calc R U . . .
C62 C 0.0436(2) 0.06246(13) 0.3153(5) 0.0155(10) Uani 1 1 d . . . . .
H62 H 0.0898 0.0578 0.3498 0.019 Uiso 1 1 calc R U . . .
C63 C -0.0027(2) 0.08182(13) 0.4030(5) 0.0151(10) Uani 1 1 d . . . . .
H63 H 0.0118 0.0904 0.4977 0.018 Uiso 1 1 calc R U . . .
C64 C -0.2100(2) 0.12261(13) 0.3733(5) 0.0143(9) Uani 1 1 d . . . . .
C65 C -0.2359(2) 0.15883(14) 0.3496(5) 0.0180(10) Uani 1 1 d . . . . .
H65 H -0.2098 0.1802 0.3818 0.022 Uiso 1 1 calc R U . . .
C66 C -0.2999(2) 0.16385(14) 0.2790(5) 0.0196(10) Uani 1 1 d . . . . .
H66 H -0.3183 0.1886 0.2672 0.024 Uiso 1 1 calc R U . . .
C67 C -0.3369(3) 0.13334(15) 0.2259(5) 0.0230(11) Uani 1 1 d . . . . .
H67 H -0.3801 0.1370 0.1756 0.028 Uiso 1 1 calc R U . . .
C68 C -0.3105(3) 0.09720(15) 0.2468(5) 0.0225(11) Uani 1 1 d . . . . .
H68 H -0.3353 0.0760 0.2091 0.027 Uiso 1 1 calc R U . . .
C69 C -0.2486(3) 0.09191(14) 0.3219(5) 0.0193(10) Uani 1 1 d . . . . .
H69 H -0.2319 0.0670 0.3389 0.023 Uiso 1 1 calc R U . . .
C70 C -0.1624(2) 0.03023(14) 0.5745(5) 0.0181(10) Uani 1 1 d . . . . .
C71 C -0.1837(3) 0.04005(13) 0.8632(5) 0.0188(10) Uani 1 1 d . . . . .
C72 C -0.2579(3) 0.08065(13) 0.6696(5) 0.0169(10) 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
Re1 C36 1.923(5) . ?
Re1 C34 1.932(5) . ?
Re1 C35 1.941(5) . ?
Re1 N2 2.164(4) . ?
Re1 N1 2.166(4) . ?
Re1 P1 2.5278(11) . ?
Re2 C70 1.921(5) . ?
Re2 C72 1.924(5) . ?
Re2 C71 1.940(5) . ?
Re2 N3 2.159(4) . ?
Re2 N4 2.168(4) . ?
Re2 P2 2.5248(11) . ?
Br1 C13 1.906(4) . ?
Br2 C49 1.911(5) . ?
P1 C16 1.827(5) . ?
P1 C22 1.831(5) . ?
P1 C28 1.833(4) . ?
P2 C58 1.827(5) . ?
P2 C52 1.829(5) . ?
P2 C64 1.833(5) . ?
O1 C34 1.144(6) . ?
O2 C35 1.152(5) . ?
O3 C36 1.149(5) . ?
O4 C70 1.150(6) . ?
O5 C71 1.143(6) . ?
O6 C72 1.151(6) . ?
N1 C1 1.336(6) . ?
N1 C4 1.398(6) . ?
N2 C9 1.338(5) . ?
N2 C6 1.394(5) . ?
N3 C37 1.342(6) . ?
N3 C40 1.405(6) . ?
N4 C45 1.345(6) . ?
N4 C42 1.394(6) . ?
C1 C2 1.414(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(6) . ?
C5 C6 1.394(6) . ?
C5 C10 1.494(6) . ?
C6 C7 1.429(6) . ?
C7 C8 1.374(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.388(6) . ?
C10 C15 1.391(6) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(6) . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.396(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.398(6) . ?
C22 C27 1.400(6) . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 C33 1.390(6) . ?
C29 C30 1.396(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C37 C38 1.416(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.369(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.429(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.401(6) . ?
C41 C46 1.505(6) . ?
C42 C43 1.422(6) . ?
C43 C44 1.370(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.379(6) . ?
C46 C51 1.393(6) . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C50 C51 1.385(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.396(6) . ?
C52 C53 1.403(6) . ?
C53 C54 1.391(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.403(6) . ?
C58 C63 1.405(6) . ?
C59 C60 1.389(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.391(6) . ?
C64 C69 1.393(6) . ?
C65 C66 1.391(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.389(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.377(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?

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
C36 Re1 C34 87.98(18) . . ?
C36 Re1 C35 89.37(18) . . ?
C34 Re1 C35 86.87(19) . . ?
C36 Re1 N2 94.38(16) . . ?
C34 Re1 N2 177.54(16) . . ?
C35 Re1 N2 93.84(17) . . ?
C36 Re1 N1 178.57(16) . . ?
C34 Re1 N1 93.38(16) . . ?
C35 Re1 N1 90.25(16) . . ?
N2 Re1 N1 84.27(13) . . ?
C36 Re1 P1 87.92(13) . . ?
C34 Re1 P1 91.44(14) . . ?
C35 Re1 P1 176.86(13) . . ?
N2 Re1 P1 87.95(10) . . ?
N1 Re1 P1 92.50(10) . . ?
C70 Re2 C72 89.13(19) . . ?
C70 Re2 C71 87.54(19) . . ?
C72 Re2 C71 87.42(19) . . ?
C70 Re2 N3 93.61(17) . . ?
C72 Re2 N3 177.25(16) . . ?
C71 Re2 N3 92.86(17) . . ?
C70 Re2 N4 177.87(17) . . ?
C72 Re2 N4 92.96(16) . . ?
C71 Re2 N4 92.13(17) . . ?
N3 Re2 N4 84.31(13) . . ?
C70 Re2 P2 88.55(14) . . ?
C72 Re2 P2 91.44(13) . . ?
C71 Re2 P2 175.95(14) . . ?
N3 Re2 P2 88.46(9) . . ?
N4 Re2 P2 91.81(10) . . ?
C16 P1 C22 103.6(2) . . ?
C16 P1 C28 104.0(2) . . ?
C22 P1 C28 106.0(2) . . ?
C16 P1 Re1 120.72(14) . . ?
C22 P1 Re1 111.80(15) . . ?
C28 P1 Re1 109.53(14) . . ?
C58 P2 C52 103.0(2) . . ?
C58 P2 C64 105.7(2) . . ?
C52 P2 C64 103.9(2) . . ?
C58 P2 Re2 111.80(15) . . ?
C52 P2 Re2 121.71(15) . . ?
C64 P2 Re2 109.35(14) . . ?
C1 N1 C4 106.0(4) . . ?
C1 N1 Re1 125.2(3) . . ?
C4 N1 Re1 128.7(3) . . ?
C9 N2 C6 106.2(4) . . ?
C9 N2 Re1 125.1(3) . . ?
C6 N2 Re1 128.7(3) . . ?
C37 N3 C40 106.3(4) . . ?
C37 N3 Re2 125.2(3) . . ?
C40 N3 Re2 128.4(3) . . ?
C45 N4 C42 106.0(4) . . ?
C45 N4 Re2 125.4(3) . . ?
C42 N4 Re2 128.5(3) . . ?
N1 C1 C2 112.0(4) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.3(4) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 106.8(4) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C5 C4 N1 124.9(4) . . ?
C5 C4 C3 126.2(4) . . ?
N1 C4 C3 108.9(4) . . ?
C4 C5 C6 126.8(4) . . ?
C4 C5 C10 116.8(4) . . ?
C6 C5 C10 116.3(4) . . ?
C5 C6 N2 125.1(4) . . ?
C5 C6 C7 126.4(4) . . ?
N2 C6 C7 108.4(4) . . ?
C8 C7 C6 107.3(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 105.9(4) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N2 C9 C8 112.2(4) . . ?
N2 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C11 C10 C15 118.8(4) . . ?
C11 C10 C5 120.0(4) . . ?
C15 C10 C5 121.2(4) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 Br1 119.4(4) . . ?
C14 C13 Br1 118.4(3) . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C10 121.6(4) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
C17 C16 C21 118.1(4) . . ?
C17 C16 P1 120.0(3) . . ?
C21 C16 P1 121.9(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 P1 117.7(3) . . ?
C27 C22 P1 123.7(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C29 C28 C33 119.3(4) . . ?
C29 C28 P1 122.2(4) . . ?
C33 C28 P1 118.4(3) . . ?
C28 C29 C30 119.6(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 120.9(4) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
O1 C34 Re1 177.6(4) . . ?
O2 C35 Re1 178.0(4) . . ?
O3 C36 Re1 178.5(4) . . ?
N3 C37 C38 111.6(4) . . ?
N3 C37 H37 124.2 . . ?
C38 C37 H37 124.2 . . ?
C39 C38 C37 106.4(4) . . ?
C39 C38 H38 126.8 . . ?
C37 C38 H38 126.8 . . ?
C38 C39 C40 107.6(4) . . ?
C38 C39 H39 126.2 . . ?
C40 C39 H39 126.2 . . ?
C41 C40 N3 124.9(4) . . ?
C41 C40 C39 126.5(4) . . ?
N3 C40 C39 108.2(4) . . ?
C40 C41 C42 126.9(4) . . ?
C40 C41 C46 116.4(4) . . ?
C42 C41 C46 116.6(4) . . ?
N4 C42 C41 124.9(4) . . ?
N4 C42 C43 108.7(4) . . ?
C41 C42 C43 126.3(4) . . ?
C44 C43 C42 107.2(4) . . ?
C44 C43 H43 126.4 . . ?
C42 C43 H43 126.4 . . ?
C43 C44 C45 106.4(4) . . ?
C43 C44 H44 126.8 . . ?
C45 C44 H44 126.8 . . ?
N4 C45 C44 111.7(4) . . ?
N4 C45 H45 124.2 . . ?
C44 C45 H45 124.2 . . ?
C47 C46 C51 119.7(4) . . ?
C47 C46 C41 119.8(4) . . ?
C51 C46 C41 120.4(4) . . ?
C46 C47 C48 120.8(4) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 122.2(4) . . ?
C48 C49 Br2 119.1(4) . . ?
C50 C49 Br2 118.7(4) . . ?
C49 C50 C51 118.9(4) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
C50 C51 C46 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C46 C51 H51 119.9 . . ?
C57 C52 C53 118.4(4) . . ?
C57 C52 P2 119.8(3) . . ?
C53 C52 P2 121.9(4) . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.8(5) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C57 119.9(5) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C59 C58 C63 118.4(4) . . ?
C59 C58 P2 123.8(4) . . ?
C63 C58 P2 117.8(3) . . ?
C60 C59 C58 119.8(4) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C61 C60 C59 121.1(4) . . ?
C61 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C60 C61 C62 119.5(4) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C58 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
C58 C63 H63 119.7 . . ?
C65 C64 C69 118.7(4) . . ?
C65 C64 P2 122.6(4) . . ?
C69 C64 P2 118.5(4) . . ?
C64 C65 C66 120.1(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.7(5) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C66 C67 C68 119.3(5) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C69 C68 C67 120.3(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C64 120.8(5) . . ?
C68 C69 H69 119.6 . . ?
C64 C69 H69 119.6 . . ?
O4 C70 Re2 177.8(4) . . ?
O5 C71 Re2 177.8(4) . . ?
O6 C72 Re2 178.3(4) . . ?

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
C4 N1 C1 C2 -1.0(5) . . . . ?
Re1 N1 C1 C2 175.7(3) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 N1 C4 C5 -177.4(4) . . . . ?
Re1 N1 C4 C5 6.1(6) . . . . ?
C1 N1 C4 C3 0.8(5) . . . . ?
Re1 N1 C4 C3 -175.8(3) . . . . ?
C2 C3 C4 C5 177.9(4) . . . . ?
C2 C3 C4 N1 -0.3(5) . . . . ?
N1 C4 C5 C6 4.9(7) . . . . ?
C3 C4 C5 C6 -172.9(4) . . . . ?
N1 C4 C5 C10 -176.2(4) . . . . ?
C3 C4 C5 C10 6.0(6) . . . . ?
C4 C5 C6 N2 -4.6(7) . . . . ?
C10 C5 C6 N2 176.5(4) . . . . ?
C4 C5 C6 C7 170.8(4) . . . . ?
C10 C5 C6 C7 -8.1(6) . . . . ?
C9 N2 C6 C5 176.3(4) . . . . ?
Re1 N2 C6 C5 -6.7(6) . . . . ?
C9 N2 C6 C7 0.2(5) . . . . ?
Re1 N2 C6 C7 177.2(3) . . . . ?
C5 C6 C7 C8 -175.5(4) . . . . ?
N2 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C6 N2 C9 C8 -0.8(5) . . . . ?
Re1 N2 C9 C8 -178.0(3) . . . . ?
C7 C8 C9 N2 1.1(5) . . . . ?
C4 C5 C10 C11 83.3(5) . . . . ?
C6 C5 C10 C11 -97.7(5) . . . . ?
C4 C5 C10 C15 -98.1(5) . . . . ?
C6 C5 C10 C15 80.9(5) . . . . ?
C15 C10 C11 C12 0.3(7) . . . . ?
C5 C10 C11 C12 179.0(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C11 C12 C13 Br1 179.1(4) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
Br1 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
C11 C10 C15 C14 -0.8(7) . . . . ?
C5 C10 C15 C14 -179.4(4) . . . . ?
C22 P1 C16 C17 169.7(4) . . . . ?
C28 P1 C16 C17 -79.6(4) . . . . ?
Re1 P1 C16 C17 43.7(4) . . . . ?
C22 P1 C16 C21 -11.7(4) . . . . ?
C28 P1 C16 C21 99.0(4) . . . . ?
Re1 P1 C16 C21 -137.7(3) . . . . ?
C21 C16 C17 C18 0.6(7) . . . . ?
P1 C16 C17 C18 179.3(3) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C21 -0.1(8) . . . . ?
C19 C20 C21 C16 1.1(8) . . . . ?
C17 C16 C21 C20 -1.4(7) . . . . ?
P1 C16 C21 C20 180.0(4) . . . . ?
C16 P1 C22 C23 -64.8(4) . . . . ?
C28 P1 C22 C23 -174.0(3) . . . . ?
Re1 P1 C22 C23 66.7(4) . . . . ?
C16 P1 C22 C27 118.4(4) . . . . ?
C28 P1 C22 C27 9.3(5) . . . . ?
Re1 P1 C22 C27 -110.1(4) . . . . ?
C27 C22 C23 C24 2.2(7) . . . . ?
P1 C22 C23 C24 -174.8(3) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 -1.4(7) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C22 1.2(7) . . . . ?
C23 C22 C27 C26 -2.7(7) . . . . ?
P1 C22 C27 C26 174.1(4) . . . . ?
C16 P1 C28 C29 13.1(4) . . . . ?
C22 P1 C28 C29 122.0(4) . . . . ?
Re1 P1 C28 C29 -117.2(4) . . . . ?
C16 P1 C28 C33 -171.3(4) . . . . ?
C22 P1 C28 C33 -62.4(4) . . . . ?
Re1 P1 C28 C33 58.4(4) . . . . ?
C33 C28 C29 C30 -0.7(7) . . . . ?
P1 C28 C29 C30 174.8(3) . . . . ?
C28 C29 C30 C31 2.3(7) . . . . ?
C29 C30 C31 C32 -1.7(7) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C29 C28 C33 C32 -1.5(7) . . . . ?
P1 C28 C33 C32 -177.1(3) . . . . ?
C31 C32 C33 C28 2.1(7) . . . . ?
C40 N3 C37 C38 0.9(5) . . . . ?
Re2 N3 C37 C38 179.0(3) . . . . ?
N3 C37 C38 C39 -1.2(5) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C37 N3 C40 C41 -172.9(4) . . . . ?
Re2 N3 C40 C41 9.1(6) . . . . ?
C37 N3 C40 C39 -0.2(5) . . . . ?
Re2 N3 C40 C39 -178.3(3) . . . . ?
C38 C39 C40 C41 172.0(4) . . . . ?
C38 C39 C40 N3 -0.5(5) . . . . ?
N3 C40 C41 C42 4.3(7) . . . . ?
C39 C40 C41 C42 -167.0(4) . . . . ?
N3 C40 C41 C46 -177.3(4) . . . . ?
C39 C40 C41 C46 11.4(6) . . . . ?
C45 N4 C42 C41 177.1(4) . . . . ?
Re2 N4 C42 C41 -7.4(6) . . . . ?
C45 N4 C42 C43 -0.4(5) . . . . ?
Re2 N4 C42 C43 175.1(3) . . . . ?
C40 C41 C42 N4 -5.2(7) . . . . ?
C46 C41 C42 N4 176.5(4) . . . . ?
C40 C41 C42 C43 171.9(4) . . . . ?
C46 C41 C42 C43 -6.5(7) . . . . ?
N4 C42 C43 C44 -0.1(5) . . . . ?
C41 C42 C43 C44 -177.5(4) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C42 N4 C45 C44 0.7(5) . . . . ?
Re2 N4 C45 C44 -175.0(3) . . . . ?
C43 C44 C45 N4 -0.8(5) . . . . ?
C40 C41 C46 C47 95.3(5) . . . . ?
C42 C41 C46 C47 -86.1(5) . . . . ?
C40 C41 C46 C51 -83.4(5) . . . . ?
C42 C41 C46 C51 95.1(5) . . . . ?
C51 C46 C47 C48 -0.6(7) . . . . ?
C41 C46 C47 C48 -179.3(4) . . . . ?
C46 C47 C48 C49 -0.3(7) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C47 C48 C49 Br2 179.5(3) . . . . ?
C48 C49 C50 C51 -0.5(7) . . . . ?
Br2 C49 C50 C51 -179.1(4) . . . . ?
C49 C50 C51 C46 -0.5(7) . . . . ?
C47 C46 C51 C50 1.0(7) . . . . ?
C41 C46 C51 C50 179.7(4) . . . . ?
C58 P2 C52 C57 -170.7(4) . . . . ?
C64 P2 C52 C57 79.2(4) . . . . ?
Re2 P2 C52 C57 -44.4(4) . . . . ?
C58 P2 C52 C53 10.5(4) . . . . ?
C64 P2 C52 C53 -99.7(4) . . . . ?
Re2 P2 C52 C53 136.7(3) . . . . ?
C57 C52 C53 C54 0.6(7) . . . . ?
P2 C52 C53 C54 179.5(4) . . . . ?
C52 C53 C54 C55 -0.2(8) . . . . ?
C53 C54 C55 C56 -0.6(8) . . . . ?
C54 C55 C56 C57 1.0(7) . . . . ?
C55 C56 C57 C52 -0.6(7) . . . . ?
C53 C52 C57 C56 -0.2(7) . . . . ?
P2 C52 C57 C56 -179.1(3) . . . . ?
C52 P2 C58 C59 -116.3(4) . . . . ?
C64 P2 C58 C59 -7.5(4) . . . . ?
Re2 P2 C58 C59 111.4(4) . . . . ?
C52 P2 C58 C63 65.2(4) . . . . ?
C64 P2 C58 C63 173.9(3) . . . . ?
Re2 P2 C58 C63 -67.1(4) . . . . ?
C63 C58 C59 C60 2.1(7) . . . . ?
P2 C58 C59 C60 -176.4(3) . . . . ?
C58 C59 C60 C61 -2.7(7) . . . . ?
C59 C60 C61 C62 1.8(7) . . . . ?
C60 C61 C62 C63 -0.3(7) . . . . ?
C61 C62 C63 C58 -0.2(7) . . . . ?
C59 C58 C63 C62 -0.7(7) . . . . ?
P2 C58 C63 C62 177.9(3) . . . . ?
C58 P2 C64 C65 -120.8(4) . . . . ?
C52 P2 C64 C65 -12.7(4) . . . . ?
Re2 P2 C64 C65 118.6(4) . . . . ?
C58 P2 C64 C69 63.3(4) . . . . ?
C52 P2 C64 C69 171.4(4) . . . . ?
Re2 P2 C64 C69 -57.3(4) . . . . ?
C69 C64 C65 C66 1.5(7) . . . . ?
P2 C64 C65 C66 -174.4(3) . . . . ?
C64 C65 C66 C67 -2.9(7) . . . . ?
C65 C66 C67 C68 1.6(7) . . . . ?
C66 C67 C68 C69 1.1(7) . . . . ?
C67 C68 C69 C64 -2.5(7) . . . . ?
C65 C64 C69 C68 1.2(7) . . . . ?
P2 C64 C69 C68 177.2(4) . . . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.150



####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1501521'
_audit_update_record             
;
2016-08-30 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 F N2 O3 P Re'
_chemical_formula_sum            'C36 H25 F N2 O3 P Re'
_chemical_formula_weight         769.75

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   17.6737(4)
_cell_length_b                   8.37774(19)
_cell_length_c                   19.8176(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.527(2)
_cell_angle_gamma                90
_cell_volume                     2920.66(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14851
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      31.20

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.263
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 15 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            23602
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7038
_reflns_number_gt                6195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+5.2267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7038
_refine_ls_number_parameters     461
_refine_ls_number_restraints     358
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.48198(5) 0.99497(3) 0.96617(5) 0.01050(7) Uani 1 1 d . . . . .
P1 P 0.41933(11) 0.8930(2) 1.06721(9) 0.0112(4) Uani 1 1 d . . . . .
O1 O 0.5114(3) 1.3299(6) 1.0262(3) 0.0233(12) Uani 1 1 d . . . . .
O2 O 0.6409(3) 0.9002(7) 1.0311(3) 0.0272(14) Uani 1 1 d . . . . .
O3 O 0.5623(3) 1.1306(6) 0.8472(3) 0.0208(12) Uani 1 1 d . . . . .
N1 N 0.4599(4) 0.7658(7) 0.9160(3) 0.0129(13) Uani 1 1 d . . . . .
N2 N 0.3692(4) 1.0589(7) 0.9215(3) 0.0134(13) Uani 1 1 d . . . . .
C1 C 0.5091(4) 0.6462(8) 0.9161(4) 0.0156(15) Uani 1 1 d . . . . .
H1 H 0.5577 0.6463 0.9412 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4806(5) 0.5186(8) 0.8744(4) 0.0177(16) Uani 1 1 d . . . . .
H2 H 0.5059 0.4213 0.8665 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4096(4) 0.5625(9) 0.8478(4) 0.0160(15) Uani 1 1 d . . . . .
H3 H 0.3759 0.5008 0.8180 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3954(4) 0.7195(8) 0.8731(3) 0.0138(14) Uani 1 1 d . . . . .
C5 C 0.3321(4) 0.8139(8) 0.8553(3) 0.0151(15) Uani 1 1 d D . . . .
C6 C 0.3187(4) 0.9693(9) 0.8775(4) 0.0155(15) Uani 1 1 d . . . . .
C7 C 0.2504(4) 1.0586(9) 0.8639(4) 0.0181(15) Uani 1 1 d . . . . .
H7 H 0.2067 1.0275 0.8352 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2594(4) 1.1983(9) 0.9001(4) 0.0216(17) Uani 1 1 d . . . . .
H8 H 0.2230 1.2811 0.9019 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3331(4) 1.1949(9) 0.9340(4) 0.0197(16) Uani 1 1 d . . . . .
H9 H 0.3546 1.2784 0.9621 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2706(10) 0.746(2) 0.8068(8) 0.014(3) Uani 0.732(12) 1 d D U P A 1
C11 C 0.2277(11) 0.620(2) 0.8285(7) 0.018(3) Uani 0.732(12) 1 d D U P A 1
H11 H 0.2364 0.5808 0.8737 0.022 Uiso 0.732(12) 1 calc R U P A 1
C12 C 0.1726(9) 0.5522(18) 0.7836(7) 0.023(3) Uani 0.732(12) 1 d D U P A 1
F1 F 0.1316(4) 0.4326(9) 0.8071(4) 0.038(2) Uani 0.732(12) 1 d D U P A 1
C13 C 0.1588(7) 0.6037(16) 0.7176(6) 0.024(3) Uani 0.732(12) 1 d D U P A 1
H13 H 0.1200 0.5558 0.6877 0.028 Uiso 0.732(12) 1 calc R U P A 1
C14 C 0.2022(8) 0.7255(16) 0.6959(7) 0.022(3) Uani 0.732(12) 1 d D U P A 1
H14 H 0.1934 0.7614 0.6504 0.026 Uiso 0.732(12) 1 calc R U P A 1
C15 C 0.2590(9) 0.7983(19) 0.7391(8) 0.019(3) Uani 0.732(12) 1 d D U P A 1
H15 H 0.2891 0.8815 0.7232 0.023 Uiso 0.732(12) 1 calc R U P A 1
C10A C 0.268(3) 0.724(6) 0.813(2) 0.017(6) Uani 0.268(12) 1 d D U P A 2
C11A C 0.244(2) 0.770(5) 0.7467(18) 0.016(5) Uani 0.268(12) 1 d D U P A 2
H11A H 0.2691 0.8548 0.7263 0.019 Uiso 0.268(12) 1 calc R U P A 2
C12A C 0.1841(16) 0.693(4) 0.7108(11) 0.018(5) Uani 0.268(12) 1 d D U P A 2
F1A F 0.1654(10) 0.738(2) 0.6465(7) 0.029(5) Uani 0.268(12) 1 d D U P A 2
C13A C 0.1454(16) 0.571(3) 0.7388(12) 0.013(5) Uani 0.268(12) 1 d D U P A 2
H13A H 0.1035 0.5201 0.7139 0.015 Uiso 0.268(12) 1 calc R U P A 2
C14A C 0.169(2) 0.524(4) 0.8034(14) 0.017(5) Uani 0.268(12) 1 d D U P A 2
H14A H 0.1430 0.4392 0.8230 0.021 Uiso 0.268(12) 1 calc R U P A 2
C15A C 0.230(3) 0.596(6) 0.8417(18) 0.015(5) Uani 0.268(12) 1 d D U P A 2
H15A H 0.2455 0.5604 0.8864 0.018 Uiso 0.268(12) 1 calc R U P A 2
C16 C 0.3363(4) 0.7629(8) 1.0489(3) 0.0122(14) Uani 1 1 d . . . . .
C17 C 0.3380(4) 0.6019(8) 1.0671(4) 0.0167(15) Uani 1 1 d . . . . .
H17 H 0.3828 0.5576 1.0902 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2749(5) 0.5067(9) 1.0517(4) 0.0222(17) Uani 1 1 d . . . . .
H18 H 0.2764 0.3976 1.0650 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2096(4) 0.5677(10) 1.0174(4) 0.0223(17) Uani 1 1 d . . . . .
H19 H 0.1666 0.5012 1.0065 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2076(4) 0.7278(9) 0.9990(4) 0.0195(16) Uani 1 1 d . . . . .
H20 H 0.1627 0.7710 0.9758 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2704(4) 0.8252(9) 1.0140(3) 0.0153(15) Uani 1 1 d . . . . .
H21 H 0.2686 0.9341 1.0006 0.018 Uiso 1 1 calc R U . . .
C22 C 0.3889(4) 1.0520(8) 1.1228(3) 0.0127(14) Uani 1 1 d . . . . .
C23 C 0.3153(4) 1.0693(9) 1.1402(4) 0.0184(16) Uani 1 1 d . . . . .
H23 H 0.2760 1.0030 1.1198 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2986(5) 1.1846(9) 1.1880(4) 0.0200(16) Uani 1 1 d . . . . .
H24 H 0.2481 1.1964 1.1998 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3563(5) 1.2813(9) 1.2180(4) 0.0223(17) Uani 1 1 d . . . . .
H25 H 0.3454 1.3584 1.2509 0.027 Uiso 1 1 calc R U . . .
C26 C 0.4293(5) 1.2650(8) 1.1998(4) 0.0219(18) Uani 1 1 d . . . . .
H26 H 0.4687 1.3314 1.2199 0.026 Uiso 1 1 calc R U . . .
C27 C 0.4449(4) 1.1522(8) 1.1524(4) 0.0168(15) Uani 1 1 d . . . . .
H27 H 0.4953 1.1430 1.1398 0.020 Uiso 1 1 calc R U . . .
C28 C 0.4810(4) 0.7726(8) 1.1271(3) 0.0105(13) Uani 1 1 d . . . . .
C29 C 0.4764(4) 0.7810(9) 1.1970(4) 0.0152(15) Uani 1 1 d . . . . .
H29 H 0.4408 0.8508 1.2147 0.018 Uiso 1 1 calc R U . . .
C30 C 0.5236(5) 0.6877(9) 1.2402(4) 0.0171(16) Uani 1 1 d . . . . .
H30 H 0.5202 0.6929 1.2877 0.021 Uiso 1 1 calc R U . . .
C31 C 0.5759(4) 0.5861(9) 1.2147(4) 0.0193(16) Uani 1 1 d . . . . .
H31 H 0.6093 0.5247 1.2449 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5797(4) 0.5739(9) 1.1462(4) 0.0190(16) Uani 1 1 d . . . . .
H32 H 0.6146 0.5018 1.1288 0.023 Uiso 1 1 calc R U . . .
C33 C 0.5325(4) 0.6673(8) 1.1022(4) 0.0179(16) Uani 1 1 d . . . . .
H33 H 0.5354 0.6593 1.0547 0.021 Uiso 1 1 calc R U . . .
C34 C 0.4994(4) 1.2040(8) 1.0056(4) 0.0146(15) Uani 1 1 d . . . . .
C35 C 0.5817(5) 0.9328(9) 1.0070(4) 0.0179(17) Uani 1 1 d . . . . .
C36 C 0.5303(4) 1.0770(8) 0.8898(4) 0.0149(15) 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
Re1 C34 1.931(7) . ?
Re1 C36 1.934(8) . ?
Re1 C35 1.938(9) . ?
Re1 N2 2.169(6) . ?
Re1 N1 2.179(6) . ?
Re1 P1 2.529(2) . ?
P1 C28 1.834(7) . ?
P1 C16 1.835(7) . ?
P1 C22 1.841(7) . ?
O1 C34 1.143(8) . ?
O2 C35 1.142(9) . ?
O3 C36 1.152(8) . ?
N1 C1 1.327(9) . ?
N1 C4 1.410(9) . ?
N2 C9 1.340(9) . ?
N2 C6 1.405(10) . ?
C1 C2 1.414(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.439(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(10) . ?
C5 C6 1.402(10) . ?
C5 C10 1.494(11) . ?
C5 C10A 1.54(2) . ?
C6 C7 1.424(10) . ?
C7 C8 1.374(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(10) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.392(18) . ?
C10 C15 1.408(18) . ?
C11 C12 1.376(16) . ?
C11 H11 0.9500 . ?
C12 F1 1.346(15) . ?
C12 C13 1.377(16) . ?
C13 C14 1.370(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(15) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C10A C11A 1.40(2) . ?
C10A C15A 1.41(2) . ?
C11A C12A 1.38(2) . ?
C11A H11A 0.9500 . ?
C12A F1A 1.340(18) . ?
C12A C13A 1.378(19) . ?
C13A C14A 1.365(19) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.39(2) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16 C17 1.397(10) . ?
C16 C21 1.397(9) . ?
C17 C18 1.382(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.385(10) . ?
C22 C23 1.386(10) . ?
C23 C24 1.403(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.391(10) . ?
C28 C29 1.397(9) . ?
C29 C30 1.380(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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
C34 Re1 C36 86.0(3) . . ?
C34 Re1 C35 88.4(3) . . ?
C36 Re1 C35 88.3(3) . . ?
C34 Re1 N2 92.6(3) . . ?
C36 Re1 N2 92.9(3) . . ?
C35 Re1 N2 178.5(3) . . ?
C34 Re1 N1 176.6(3) . . ?
C36 Re1 N1 91.7(3) . . ?
C35 Re1 N1 94.0(3) . . ?
N2 Re1 N1 85.1(2) . . ?
C34 Re1 P1 92.9(2) . . ?
C36 Re1 P1 178.9(2) . . ?
C35 Re1 P1 91.6(2) . . ?
N2 Re1 P1 87.19(18) . . ?
N1 Re1 P1 89.46(16) . . ?
C28 P1 C16 102.4(3) . . ?
C28 P1 C22 101.6(3) . . ?
C16 P1 C22 105.9(3) . . ?
C28 P1 Re1 114.8(2) . . ?
C16 P1 Re1 116.5(2) . . ?
C22 P1 Re1 113.8(2) . . ?
C1 N1 C4 106.5(6) . . ?
C1 N1 Re1 125.2(5) . . ?
C4 N1 Re1 128.0(5) . . ?
C9 N2 C6 106.5(6) . . ?
C9 N2 Re1 124.7(5) . . ?
C6 N2 Re1 128.7(5) . . ?
N1 C1 C2 112.0(7) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 106.6(6) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 107.3(7) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 125.6(6) . . ?
C5 C4 C3 126.6(7) . . ?
N1 C4 C3 107.7(6) . . ?
C4 C5 C6 127.3(7) . . ?
C4 C5 C10 117.7(10) . . ?
C6 C5 C10 115.0(10) . . ?
C4 C5 C10A 113(2) . . ?
C6 C5 C10A 119(2) . . ?
C5 C6 N2 125.1(7) . . ?
C5 C6 C7 126.5(7) . . ?
N2 C6 C7 108.2(6) . . ?
C8 C7 C6 107.2(7) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.7(7) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 111.4(7) . . ?
N2 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
C11 C10 C15 119.9(9) . . ?
C11 C10 C5 118.4(13) . . ?
C15 C10 C5 121.6(13) . . ?
C12 C11 C10 118.9(11) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
F1 C12 C11 116.9(12) . . ?
F1 C12 C13 120.7(10) . . ?
C11 C12 C13 122.5(12) . . ?
C14 C13 C12 118.5(9) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.7(10) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.5(11) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C11A C10A C15A 118.4(15) . . ?
C11A C10A C5 121(3) . . ?
C15A C10A C5 120(3) . . ?
C12A C11A C10A 120.5(18) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
F1A C12A C11A 118(2) . . ?
F1A C12A C13A 120.4(19) . . ?
C11A C12A C13A 121.7(18) . . ?
C14A C13A C12A 118.2(16) . . ?
C14A C13A H13A 120.9 . . ?
C12A C13A H13A 120.9 . . ?
C13A C14A C15A 122.5(19) . . ?
C13A C14A H14A 118.8 . . ?
C15A C14A H14A 118.8 . . ?
C14A C15A C10A 118.8(18) . . ?
C14A C15A H15A 120.6 . . ?
C10A C15A H15A 120.6 . . ?
C17 C16 C21 119.0(6) . . ?
C17 C16 P1 121.7(5) . . ?
C21 C16 P1 119.3(5) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.0(7) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 119.9(7) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C22 C23 118.7(7) . . ?
C27 C22 P1 117.1(5) . . ?
C23 C22 P1 124.1(6) . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.0(7) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.5(7) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
C33 C28 C29 119.1(6) . . ?
C33 C28 P1 119.2(5) . . ?
C29 C28 P1 121.7(5) . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.3(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 120.4(7) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.7(7) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
O1 C34 Re1 176.6(7) . . ?
O2 C35 Re1 178.2(7) . . ?
O3 C36 Re1 175.7(6) . . ?

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
C4 N1 C1 C2 0.1(8) . . . . ?
Re1 N1 C1 C2 -174.9(5) . . . . ?
N1 C1 C2 C3 -0.5(9) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 N1 C4 C5 -175.7(7) . . . . ?
Re1 N1 C4 C5 -0.9(10) . . . . ?
C1 N1 C4 C3 0.3(7) . . . . ?
Re1 N1 C4 C3 175.2(5) . . . . ?
C2 C3 C4 C5 175.4(7) . . . . ?
C2 C3 C4 N1 -0.6(8) . . . . ?
N1 C4 C5 C6 -2.0(12) . . . . ?
C3 C4 C5 C6 -177.3(7) . . . . ?
N1 C4 C5 C10 177.5(10) . . . . ?
C3 C4 C5 C10 2.2(13) . . . . ?
N1 C4 C5 C10A -175(2) . . . . ?
C3 C4 C5 C10A 10(2) . . . . ?
C4 C5 C6 N2 1.3(12) . . . . ?
C10 C5 C6 N2 -178.2(10) . . . . ?
C10A C5 C6 N2 174(2) . . . . ?
C4 C5 C6 C7 -173.4(7) . . . . ?
C10 C5 C6 C7 7.0(13) . . . . ?
C10A C5 C6 C7 -1(2) . . . . ?
C9 N2 C6 C5 -175.5(7) . . . . ?
Re1 N2 C6 C5 2.2(11) . . . . ?
C9 N2 C6 C7 0.1(8) . . . . ?
Re1 N2 C6 C7 177.8(5) . . . . ?
C5 C6 C7 C8 174.6(7) . . . . ?
N2 C6 C7 C8 -0.9(9) . . . . ?
C6 C7 C8 C9 1.3(9) . . . . ?
C6 N2 C9 C8 0.7(9) . . . . ?
Re1 N2 C9 C8 -177.1(5) . . . . ?
C7 C8 C9 N2 -1.3(9) . . . . ?
C4 C5 C10 C11 68.8(19) . . . . ?
C6 C5 C10 C11 -111.6(15) . . . . ?
C4 C5 C10 C15 -106.8(14) . . . . ?
C6 C5 C10 C15 72.8(17) . . . . ?
C15 C10 C11 C12 -2(2) . . . . ?
C5 C10 C11 C12 -177.9(18) . . . . ?
C10 C11 C12 F1 -178.9(15) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
F1 C12 C13 C14 -179.8(13) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -0.5(19) . . . . ?
C13 C14 C15 C10 -1.0(17) . . . . ?
C11 C10 C15 C14 2.3(18) . . . . ?
C5 C10 C15 C14 177.9(17) . . . . ?
C4 C5 C10A C11A -117(3) . . . . ?
C6 C5 C10A C11A 70(4) . . . . ?
C4 C5 C10A C15A 66(5) . . . . ?
C6 C5 C10A C15A -108(4) . . . . ?
C15A C10A C11A C12A 1(3) . . . . ?
C5 C10A C11A C12A -177(5) . . . . ?
C10A C11A C12A F1A -177(3) . . . . ?
C10A C11A C12A C13A 1(3) . . . . ?
F1A C12A C13A C14A 177(3) . . . . ?
C11A C12A C13A C14A -1(4) . . . . ?
C12A C13A C14A C15A 1(6) . . . . ?
C13A C14A C15A C10A 1(7) . . . . ?
C11A C10A C15A C14A -1(6) . . . . ?
C5 C10A C15A C14A 176(5) . . . . ?
C28 P1 C16 C17 -13.3(6) . . . . ?
C22 P1 C16 C17 -119.3(6) . . . . ?
Re1 P1 C16 C17 112.9(5) . . . . ?
C28 P1 C16 C21 168.7(5) . . . . ?
C22 P1 C16 C21 62.6(6) . . . . ?
Re1 P1 C16 C21 -65.1(6) . . . . ?
C21 C16 C17 C18 -1.0(10) . . . . ?
P1 C16 C17 C18 -179.1(6) . . . . ?
C16 C17 C18 C19 0.9(11) . . . . ?
C17 C18 C19 C20 -0.7(12) . . . . ?
C18 C19 C20 C21 0.7(11) . . . . ?
C19 C20 C21 C16 -0.8(11) . . . . ?
C17 C16 C21 C20 1.0(10) . . . . ?
P1 C16 C21 C20 179.1(5) . . . . ?
C28 P1 C22 C27 63.6(6) . . . . ?
C16 P1 C22 C27 170.3(5) . . . . ?
Re1 P1 C22 C27 -60.4(6) . . . . ?
C28 P1 C22 C23 -111.5(6) . . . . ?
C16 P1 C22 C23 -4.8(7) . . . . ?
Re1 P1 C22 C23 124.5(6) . . . . ?
C27 C22 C23 C24 -1.2(11) . . . . ?
P1 C22 C23 C24 173.9(6) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C23 C24 C25 C26 1.0(11) . . . . ?
C24 C25 C26 C27 -0.5(11) . . . . ?
C25 C26 C27 C22 -0.9(12) . . . . ?
C23 C22 C27 C26 1.7(11) . . . . ?
P1 C22 C27 C26 -173.7(6) . . . . ?
C16 P1 C28 C33 89.1(6) . . . . ?
C22 P1 C28 C33 -161.5(6) . . . . ?
Re1 P1 C28 C33 -38.2(6) . . . . ?
C16 P1 C28 C29 -89.4(6) . . . . ?
C22 P1 C28 C29 20.0(7) . . . . ?
Re1 P1 C28 C29 143.3(5) . . . . ?
C33 C28 C29 C30 1.1(11) . . . . ?
P1 C28 C29 C30 179.6(6) . . . . ?
C28 C29 C30 C31 0.4(11) . . . . ?
C29 C30 C31 C32 -2.0(12) . . . . ?
C30 C31 C32 C33 1.9(12) . . . . ?
C31 C32 C33 C28 -0.4(12) . . . . ?
C29 C28 C33 C32 -1.1(11) . . . . ?
P1 C28 C33 C32 -179.7(6) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1494889'
_audit_update_record             
;
2016-07-20 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H37 N3 O3 P Re S'
_chemical_formula_sum            'C46 H37 N3 O3 P Re S'
_chemical_formula_weight         929.01

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.5467(4)
_cell_length_b                   12.5757(2)
_cell_length_c                   12.8889(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8795(17)
_cell_angle_gamma                90
_cell_volume                     3816.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30019
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      31.34

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.328
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 10 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            63430
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9220
_reflns_number_gt                7752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.2'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9220
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.88309(2) 0.05944(2) 0.39053(2) 0.01226(4) Uani 1 1 d . . . . .
S1 S 0.55029(4) 0.10301(9) 0.16177(7) 0.0243(2) Uani 1 1 d . . . . .
P1 P 0.86116(4) -0.06339(7) 0.24176(7) 0.01303(18) Uani 1 1 d . . . . .
O1 O 0.96138(12) -0.1106(2) 0.4869(2) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.98507(11) 0.1541(2) 0.2754(2) 0.0236(6) Uani 1 1 d . . . . .
O3 O 0.91714(12) 0.1857(2) 0.5865(2) 0.0278(7) Uani 1 1 d . . . . .
N1 N 0.82536(12) 0.1790(2) 0.3280(2) 0.0130(6) Uani 1 1 d . . . . .
N2 N 0.80861(12) 0.0010(2) 0.4684(2) 0.0144(6) Uani 1 1 d . . . . .
N3 N 0.49080(12) 0.1615(2) 0.3599(2) 0.0174(7) Uani 1 1 d . . . . .
C1 C 0.84112(16) 0.2630(3) 0.2716(3) 0.0159(8) Uani 1 1 d . . . . .
H1 H 0.8795 0.2801 0.2568 0.019 Uiso 1 1 calc R U . . .
C2 C 0.79424(15) 0.3228(3) 0.2370(3) 0.0166(8) Uani 1 1 d . . . . .
H2 H 0.7951 0.3854 0.1956 0.020 Uiso 1 1 calc R U . . .
C3 C 0.74696(15) 0.2734(3) 0.2745(3) 0.0158(8) Uani 1 1 d . . . . .
H3 H 0.7087 0.2955 0.2642 0.019 Uiso 1 1 calc R U . . .
C4 C 0.76587(14) 0.1824(3) 0.3320(3) 0.0126(7) Uani 1 1 d . . . . .
C5 C 0.73272(15) 0.1149(3) 0.3913(3) 0.0140(7) Uani 1 1 d . . . . .
C6 C 0.75198(14) 0.0319(3) 0.4558(3) 0.0132(7) Uani 1 1 d . . . . .
C7 C 0.71804(16) -0.0336(3) 0.5191(3) 0.0191(8) Uani 1 1 d . . . . .
H7 H 0.6779 -0.0305 0.5246 0.023 Uiso 1 1 calc R U . . .
C8 C 0.75373(17) -0.1022(3) 0.5711(3) 0.0222(9) Uani 1 1 d . . . . .
H8 H 0.7434 -0.1550 0.6200 0.027 Uiso 1 1 calc R U . . .
C9 C 0.80872(16) -0.0785(3) 0.5373(3) 0.0196(8) Uani 1 1 d . . . . .
H9 H 0.8420 -0.1147 0.5606 0.023 Uiso 1 1 calc R U . . .
C10 C 0.67024(14) 0.1325(3) 0.3858(3) 0.0137(7) Uani 1 1 d . . . . .
C11 C 0.64134(15) 0.1133(3) 0.2920(3) 0.0163(8) Uani 1 1 d . . . . .
H11 H 0.6622 0.0929 0.2327 0.020 Uiso 1 1 calc R U . . .
C12 C 0.58344(16) 0.1232(3) 0.2841(3) 0.0171(8) Uani 1 1 d . . . . .
C13 C 0.55048(15) 0.1530(3) 0.3696(3) 0.0151(7) Uani 1 1 d . . . . .
C14 C 0.57984(15) 0.1741(3) 0.4621(3) 0.0167(8) Uani 1 1 d . . . . .
H14 H 0.5591 0.1962 0.5210 0.020 Uiso 1 1 calc R U . . .
C15 C 0.63844(15) 0.1638(3) 0.4706(3) 0.0173(8) Uani 1 1 d . . . . .
H15 H 0.6570 0.1782 0.5350 0.021 Uiso 1 1 calc R U . . .
C16 C 0.48483(16) 0.0518(3) 0.2043(3) 0.0204(8) Uani 1 1 d . . . . .
C17 C 0.46025(15) 0.0933(3) 0.2939(3) 0.0184(8) Uani 1 1 d . . . . .
C18 C 0.40401(16) 0.0651(3) 0.3127(3) 0.0245(9) Uani 1 1 d . . . . .
H18 H 0.3855 0.0944 0.3712 0.029 Uiso 1 1 calc R U . . .
C19 C 0.37424(18) -0.0050(4) 0.2480(4) 0.0319(10) Uani 1 1 d . . . . .
H19 H 0.3357 -0.0218 0.2618 0.038 Uiso 1 1 calc R U . . .
C20 C 0.40070(19) -0.0497(4) 0.1643(4) 0.0360(11) Uani 1 1 d . . . . .
H20 H 0.3813 -0.1002 0.1220 0.043 Uiso 1 1 calc R U . . .
C21 C 0.45600(18) -0.0206(4) 0.1421(3) 0.0291(10) Uani 1 1 d . . . . .
H21 H 0.4742 -0.0505 0.0837 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46004(16) 0.2190(3) 0.4412(3) 0.0214(8) Uani 1 1 d . . . . .
H22A H 0.4246 0.2475 0.4095 0.026 Uiso 1 1 calc R U . . .
H22B H 0.4835 0.2807 0.4627 0.026 Uiso 1 1 calc R U . . .
C23 C 0.44406(17) 0.1583(3) 0.5390(3) 0.0260(9) Uani 1 1 d . . . . .
H23A H 0.4779 0.1500 0.5849 0.031 Uiso 1 1 calc R U . . .
H23B H 0.4299 0.0866 0.5203 0.031 Uiso 1 1 calc R U . . .
C24 C 0.39738(18) 0.2208(3) 0.5961(3) 0.0300(10) Uani 1 1 d . . . . .
H24A H 0.4109 0.2941 0.6094 0.036 Uiso 1 1 calc R U . . .
H24B H 0.3632 0.2253 0.5507 0.036 Uiso 1 1 calc R U . . .
C25 C 0.38148(19) 0.1701(4) 0.6977(3) 0.0341(11) Uani 1 1 d . . . . .
H25A H 0.4157 0.1603 0.7409 0.041 Uiso 1 1 calc R U . . .
H25B H 0.3637 0.1009 0.6843 0.041 Uiso 1 1 calc R U . . .
H25C H 0.3547 0.2162 0.7339 0.041 Uiso 1 1 calc R U . . .
C26 C 0.80744(15) -0.0120(3) 0.1505(3) 0.0131(7) Uani 1 1 d . . . . .
C27 C 0.82160(16) 0.0828(3) 0.1005(3) 0.0181(8) Uani 1 1 d . . . . .
H27 H 0.8579 0.1138 0.1127 0.022 Uiso 1 1 calc R U . . .
C28 C 0.78353(17) 0.1318(3) 0.0337(3) 0.0210(8) Uani 1 1 d . . . . .
H28 H 0.7937 0.1955 -0.0009 0.025 Uiso 1 1 calc R U . . .
C29 C 0.73031(17) 0.0874(3) 0.0172(3) 0.0223(9) Uani 1 1 d . . . . .
H29 H 0.7036 0.1220 -0.0272 0.027 Uiso 1 1 calc R U . . .
C30 C 0.71587(16) -0.0070(3) 0.0651(3) 0.0206(8) Uani 1 1 d . . . . .
H30 H 0.6795 -0.0377 0.0526 0.025 Uiso 1 1 calc R U . . .
C31 C 0.75465(16) -0.0571(3) 0.1318(3) 0.0172(8) Uani 1 1 d . . . . .
H31 H 0.7448 -0.1221 0.1644 0.021 Uiso 1 1 calc R U . . .
C32 C 0.83693(15) -0.1960(3) 0.2778(3) 0.0137(7) Uani 1 1 d . . . . .
C33 C 0.78596(16) -0.2090(3) 0.3318(3) 0.0179(8) Uani 1 1 d . . . . .
H33 H 0.7634 -0.1487 0.3476 0.022 Uiso 1 1 calc R U . . .
C34 C 0.76838(17) -0.3097(3) 0.3621(3) 0.0201(8) Uani 1 1 d . . . . .
H34 H 0.7336 -0.3178 0.3978 0.024 Uiso 1 1 calc R U . . .
C35 C 0.80123(18) -0.3983(3) 0.3406(3) 0.0229(9) Uani 1 1 d . . . . .
H35 H 0.7890 -0.4670 0.3613 0.027 Uiso 1 1 calc R U . . .
C36 C 0.85205(17) -0.3861(3) 0.2887(3) 0.0215(8) Uani 1 1 d . . . . .
H36 H 0.8749 -0.4466 0.2747 0.026 Uiso 1 1 calc R U . . .
C37 C 0.86956(16) -0.2861(3) 0.2570(3) 0.0179(8) Uani 1 1 d . . . . .
H37 H 0.9042 -0.2788 0.2208 0.021 Uiso 1 1 calc R U . . .
C38 C 0.92122(16) -0.0909(3) 0.1567(3) 0.0155(8) Uani 1 1 d . . . . .
C39 C 0.91198(16) -0.1189(3) 0.0535(3) 0.0195(8) Uani 1 1 d . . . . .
H39 H 0.8743 -0.1251 0.0268 0.023 Uiso 1 1 calc R U . . .
C40 C 0.95764(18) -0.1377(3) -0.0109(3) 0.0251(9) Uani 1 1 d . . . . .
H40 H 0.9511 -0.1564 -0.0815 0.030 Uiso 1 1 calc R U . . .
C41 C 1.01257(17) -0.1293(3) 0.0277(3) 0.0261(9) Uani 1 1 d . . . . .
H41 H 1.0438 -0.1407 -0.0167 0.031 Uiso 1 1 calc R U . . .
C42 C 1.02203(17) -0.1043(3) 0.1302(3) 0.0252(9) Uani 1 1 d . . . . .
H42 H 1.0598 -0.0997 0.1566 0.030 Uiso 1 1 calc R U . . .
C43 C 0.97672(16) -0.0857(3) 0.1959(3) 0.0200(8) Uani 1 1 d . . . . .
H43 H 0.9835 -0.0695 0.2670 0.024 Uiso 1 1 calc R U . . .
C44 C 0.93154(16) -0.0489(3) 0.4495(3) 0.0194(8) Uani 1 1 d . . . . .
C45 C 0.94693(15) 0.1188(3) 0.3181(3) 0.0168(8) Uani 1 1 d . . . . .
C46 C 0.90291(16) 0.1430(3) 0.5118(3) 0.0190(8) 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
Re1 C44 1.925(4) . ?
Re1 C45 1.932(4) . ?
Re1 C46 1.935(4) . ?
Re1 N2 2.163(3) . ?
Re1 N1 2.174(3) . ?
Re1 P1 2.5099(9) . ?
S1 C16 1.766(4) . ?
S1 C12 1.767(4) . ?
P1 C32 1.825(4) . ?
P1 C26 1.832(4) . ?
P1 C38 1.836(4) . ?
O1 C44 1.149(4) . ?
O2 C45 1.149(4) . ?
O3 C46 1.147(4) . ?
N1 C1 1.338(4) . ?
N1 C4 1.403(4) . ?
N2 C9 1.338(5) . ?
N2 C6 1.396(4) . ?
N3 C17 1.399(5) . ?
N3 C13 1.413(4) . ?
N3 C22 1.473(4) . ?
C1 C2 1.404(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.432(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C5 C6 1.404(5) . ?
C5 C10 1.488(5) . ?
C6 C7 1.415(5) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.390(5) . ?
C10 C11 1.400(5) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.408(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.384(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.396(5) . ?
C18 C19 1.395(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.547(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.508(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.384(5) . ?
C26 C27 1.397(5) . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.397(5) . ?
C32 C33 1.406(5) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.390(5) . ?
C38 C43 1.395(5) . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.372(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

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
C44 Re1 C45 90.19(16) . . ?
C44 Re1 C46 86.07(16) . . ?
C45 Re1 C46 90.06(15) . . ?
C44 Re1 N2 93.23(14) . . ?
C45 Re1 N2 176.56(13) . . ?
C46 Re1 N2 89.84(13) . . ?
C44 Re1 N1 177.48(13) . . ?
C45 Re1 N1 92.32(13) . . ?
C46 Re1 N1 93.74(14) . . ?
N2 Re1 N1 84.26(11) . . ?
C44 Re1 P1 88.84(11) . . ?
C45 Re1 P1 91.19(11) . . ?
C46 Re1 P1 174.77(12) . . ?
N2 Re1 P1 89.22(8) . . ?
N1 Re1 P1 91.29(8) . . ?
C16 S1 C12 98.68(18) . . ?
C32 P1 C26 105.71(16) . . ?
C32 P1 C38 103.09(16) . . ?
C26 P1 C38 102.35(16) . . ?
C32 P1 Re1 115.42(11) . . ?
C26 P1 Re1 113.91(11) . . ?
C38 P1 Re1 114.89(12) . . ?
C1 N1 C4 106.4(3) . . ?
C1 N1 Re1 124.8(2) . . ?
C4 N1 Re1 128.8(2) . . ?
C9 N2 C6 106.1(3) . . ?
C9 N2 Re1 124.7(2) . . ?
C6 N2 Re1 129.1(2) . . ?
C17 N3 C13 120.6(3) . . ?
C17 N3 C22 118.7(3) . . ?
C13 N3 C22 118.3(3) . . ?
N1 C1 C2 111.9(3) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 124.8(3) . . ?
C5 C4 C3 126.9(3) . . ?
N1 C4 C3 107.9(3) . . ?
C4 C5 C6 126.9(3) . . ?
C4 C5 C10 116.5(3) . . ?
C6 C5 C10 116.7(3) . . ?
N2 C6 C5 125.1(3) . . ?
N2 C6 C7 108.5(3) . . ?
C5 C6 C7 126.4(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.0(3) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
N2 C9 C8 111.8(3) . . ?
N2 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
C15 C10 C11 117.8(3) . . ?
C15 C10 C5 123.3(3) . . ?
C11 C10 C5 118.8(3) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 S1 118.6(3) . . ?
C13 C12 S1 119.7(3) . . ?
C14 C13 C12 116.6(3) . . ?
C14 C13 N3 122.7(3) . . ?
C12 C13 N3 120.7(3) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 121.2(4) . . ?
C21 C16 S1 118.9(3) . . ?
C17 C16 S1 119.6(3) . . ?
C18 C17 N3 122.0(3) . . ?
C18 C17 C16 117.0(3) . . ?
N3 C17 C16 121.0(3) . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.5(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
N3 C22 C23 118.2(3) . . ?
N3 C22 H22A 107.8 . . ?
C23 C22 H22A 107.8 . . ?
N3 C22 H22B 107.8 . . ?
C23 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
C22 C23 C24 108.9(3) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C23 112.7(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 P1 125.2(3) . . ?
C27 C26 P1 115.5(3) . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.0(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C37 C32 C33 118.5(3) . . ?
C37 C32 P1 121.2(3) . . ?
C33 C32 P1 120.3(3) . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C39 C38 C43 119.3(3) . . ?
C39 C38 P1 120.6(3) . . ?
C43 C38 P1 120.1(3) . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 119.7(4) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
O1 C44 Re1 177.4(3) . . ?
O2 C45 Re1 179.6(3) . . ?
O3 C46 Re1 174.5(4) . . ?

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
C4 N1 C1 C2 -0.2(4) . . . . ?
Re1 N1 C1 C2 176.5(2) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 N1 C4 C5 -173.6(3) . . . . ?
Re1 N1 C4 C5 9.8(5) . . . . ?
C1 N1 C4 C3 0.1(4) . . . . ?
Re1 N1 C4 C3 -176.5(2) . . . . ?
C2 C3 C4 C5 173.7(3) . . . . ?
C2 C3 C4 N1 0.1(4) . . . . ?
N1 C4 C5 C6 -0.8(6) . . . . ?
C3 C4 C5 C6 -173.3(3) . . . . ?
N1 C4 C5 C10 179.2(3) . . . . ?
C3 C4 C5 C10 6.7(5) . . . . ?
C9 N2 C6 C5 178.7(3) . . . . ?
Re1 N2 C6 C5 -4.0(5) . . . . ?
C9 N2 C6 C7 -0.8(4) . . . . ?
Re1 N2 C6 C7 176.4(2) . . . . ?
C4 C5 C6 N2 -2.3(6) . . . . ?
C10 C5 C6 N2 177.8(3) . . . . ?
C4 C5 C6 C7 177.2(4) . . . . ?
C10 C5 C6 C7 -2.7(5) . . . . ?
N2 C6 C7 C8 1.1(4) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C6 N2 C9 C8 0.2(4) . . . . ?
Re1 N2 C9 C8 -177.2(2) . . . . ?
C7 C8 C9 N2 0.4(4) . . . . ?
C4 C5 C10 C15 -116.0(4) . . . . ?
C6 C5 C10 C15 63.9(5) . . . . ?
C4 C5 C10 C11 66.4(4) . . . . ?
C6 C5 C10 C11 -113.7(4) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
C5 C10 C11 C12 176.8(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C10 C11 C12 S1 177.4(3) . . . . ?
C16 S1 C12 C11 148.9(3) . . . . ?
C16 S1 C12 C13 -33.6(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
S1 C12 C13 C14 -176.1(3) . . . . ?
C11 C12 C13 N3 -179.2(3) . . . . ?
S1 C12 C13 N3 3.4(5) . . . . ?
C17 N3 C13 C14 -146.6(4) . . . . ?
C22 N3 C13 C14 15.2(5) . . . . ?
C17 N3 C13 C12 33.9(5) . . . . ?
C22 N3 C13 C12 -164.2(3) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
N3 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C10 0.6(6) . . . . ?
C11 C10 C15 C14 0.7(5) . . . . ?
C5 C10 C15 C14 -176.9(3) . . . . ?
C12 S1 C16 C21 -149.3(3) . . . . ?
C12 S1 C16 C17 37.5(4) . . . . ?
C13 N3 C17 C18 151.4(4) . . . . ?
C22 N3 C17 C18 -10.5(5) . . . . ?
C13 N3 C17 C16 -29.9(5) . . . . ?
C22 N3 C17 C16 168.3(4) . . . . ?
C21 C16 C17 C18 -5.1(6) . . . . ?
S1 C16 C17 C18 167.9(3) . . . . ?
C21 C16 C17 N3 176.1(4) . . . . ?
S1 C16 C17 N3 -10.9(5) . . . . ?
N3 C17 C18 C19 -178.4(4) . . . . ?
C16 C17 C18 C19 2.8(6) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 -3.2(7) . . . . ?
C17 C16 C21 C20 3.3(7) . . . . ?
S1 C16 C21 C20 -169.7(4) . . . . ?
C19 C20 C21 C16 0.9(7) . . . . ?
C17 N3 C22 C23 77.9(4) . . . . ?
C13 N3 C22 C23 -84.3(4) . . . . ?
N3 C22 C23 C24 -162.6(3) . . . . ?
C22 C23 C24 C25 -176.4(3) . . . . ?
C32 P1 C26 C31 12.0(4) . . . . ?
C38 P1 C26 C31 119.6(3) . . . . ?
Re1 P1 C26 C31 -115.8(3) . . . . ?
C32 P1 C26 C27 -170.8(3) . . . . ?
C38 P1 C26 C27 -63.2(3) . . . . ?
Re1 P1 C26 C27 61.5(3) . . . . ?
C31 C26 C27 C28 0.4(5) . . . . ?
P1 C26 C27 C28 -177.0(3) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
P1 C26 C31 C30 176.0(3) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C26 P1 C32 C37 119.0(3) . . . . ?
C38 P1 C32 C37 11.9(3) . . . . ?
Re1 P1 C32 C37 -114.1(3) . . . . ?
C26 P1 C32 C33 -64.0(3) . . . . ?
C38 P1 C32 C33 -171.1(3) . . . . ?
Re1 P1 C32 C33 62.8(3) . . . . ?
C37 C32 C33 C34 -0.9(5) . . . . ?
P1 C32 C33 C34 -178.0(3) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C35 C36 C37 C32 0.8(6) . . . . ?
C33 C32 C37 C36 0.2(5) . . . . ?
P1 C32 C37 C36 177.2(3) . . . . ?
C32 P1 C38 C39 79.9(3) . . . . ?
C26 P1 C38 C39 -29.7(3) . . . . ?
Re1 P1 C38 C39 -153.7(3) . . . . ?
C32 P1 C38 C43 -99.0(3) . . . . ?
C26 P1 C38 C43 151.4(3) . . . . ?
Re1 P1 C38 C43 27.4(3) . . . . ?
C43 C38 C39 C40 -2.3(6) . . . . ?
P1 C38 C39 C40 178.8(3) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C40 C41 C42 1.3(6) . . . . ?
C40 C41 C42 C43 -1.0(6) . . . . ?
C41 C42 C43 C38 -0.9(6) . . . . ?
C39 C38 C43 C42 2.6(5) . . . . ?
P1 C38 C43 C42 -178.5(3) . . . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1501525'
_audit_update_record             
;
2016-08-30 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H25 F N2 O3 P Re'
_chemical_formula_sum            'C36 H25 F N2 O3 P Re'
_chemical_formula_weight         769.75

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   17.5172(3)
_cell_length_b                   8.35500(14)
_cell_length_c                   19.9929(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.9322(16)
_cell_angle_gamma                90
_cell_volume                     2915.25(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18083
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      31.28

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.271
_shelx_estimated_absorpt_T_min   0.567
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 10 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            23313
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7038
_reflns_number_gt                6687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+8.2886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3088 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.144(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7038
_refine_ls_number_parameters     397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11142(3) 0.00987(2) 0.31740(3) 0.00856(6) Uani 1 1 d . . . . .
P1 P 0.04676(10) 0.10849(19) 0.41769(9) 0.0100(3) Uani 1 1 d . . . . .
F1 F -0.2532(3) 0.4541(6) 0.0143(3) 0.0352(12) Uani 1 1 d . . . . .
O1 O 0.2712(3) 0.1160(6) 0.3765(3) 0.0201(11) Uani 1 1 d . . . . .
O2 O 0.1424(3) -0.3234(6) 0.3786(3) 0.0215(11) Uani 1 1 d . . . . .
O3 O 0.1916(3) -0.1260(6) 0.1982(3) 0.0200(11) Uani 1 1 d . . . . .
N1 N -0.0016(3) -0.0572(6) 0.2737(3) 0.0102(11) Uani 1 1 d . . . . .
N2 N 0.0876(3) 0.2375(6) 0.2674(3) 0.0119(11) Uani 1 1 d . . . . .
C1 C -0.0373(4) -0.1945(8) 0.2849(3) 0.0146(14) Uani 1 1 d . . . . .
H1 H -0.0159 -0.2770 0.3133 0.017 Uiso 1 1 calc R U . . .
C2 C -0.1101(4) -0.2028(8) 0.2497(4) 0.0172(14) Uani 1 1 d . . . . .
H2 H -0.1455 -0.2887 0.2505 0.021 Uiso 1 1 calc R U . . .
C3 C -0.1202(4) -0.0638(8) 0.2142(3) 0.0130(13) Uani 1 1 d . . . . .
H3 H -0.1638 -0.0346 0.1853 0.016 Uiso 1 1 calc R U . . .
C4 C -0.0521(4) 0.0297(8) 0.2289(3) 0.0109(12) Uani 1 1 d . . . . .
C5 C -0.0387(4) 0.1842(7) 0.2062(3) 0.0112(12) Uani 1 1 d . . . . .
C6 C 0.0241(4) 0.2836(8) 0.2246(3) 0.0115(13) Uani 1 1 d . . . . .
C7 C 0.0371(4) 0.4385(8) 0.1983(3) 0.0150(14) Uani 1 1 d . . . . .
H7 H 0.0030 0.4974 0.1680 0.018 Uiso 1 1 calc R U . . .
C8 C 0.1084(4) 0.4869(7) 0.2253(3) 0.0162(14) Uani 1 1 d . . . . .
H8 H 0.1333 0.5853 0.2174 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1370(4) 0.3599(8) 0.2671(3) 0.0154(14) Uani 1 1 d . . . . .
H9 H 0.1856 0.3613 0.2921 0.019 Uiso 1 1 calc R U . . .
C10 C -0.0990(4) 0.2530(8) 0.1558(3) 0.0128(13) Uani 1 1 d . . . . .
C11 C -0.1474(4) 0.3740(9) 0.1739(4) 0.0199(15) Uani 1 1 d . . . . .
H11 H -0.1436 0.4125 0.2188 0.024 Uiso 1 1 calc R U . . .
C12 C -0.2017(4) 0.4398(10) 0.1262(4) 0.0252(17) Uani 1 1 d . . . . .
H12 H -0.2357 0.5214 0.1383 0.030 Uiso 1 1 calc R U . . .
C13 C -0.2045(4) 0.3835(9) 0.0621(4) 0.0220(16) Uani 1 1 d . . . . .
C14 C -0.1583(4) 0.2631(8) 0.0423(4) 0.0192(15) Uani 1 1 d . . . . .
H14 H -0.1625 0.2257 -0.0028 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1052(4) 0.1977(8) 0.0899(4) 0.0162(14) Uani 1 1 d . . . . .
H15 H -0.0727 0.1139 0.0775 0.019 Uiso 1 1 calc R U . . .
C16 C -0.0363(4) 0.2390(8) 0.3983(3) 0.0127(13) Uani 1 1 d . . . . .
C17 C -0.1020(4) 0.1782(8) 0.3629(3) 0.0159(14) Uani 1 1 d . . . . .
H17 H -0.1035 0.0691 0.3494 0.019 Uiso 1 1 calc R U . . .
C18 C -0.1649(4) 0.2745(9) 0.3474(3) 0.0183(15) Uani 1 1 d . . . . .
H18 H -0.2096 0.2310 0.3240 0.022 Uiso 1 1 calc R U . . .
C19 C -0.1632(4) 0.4346(9) 0.3657(3) 0.0175(15) Uani 1 1 d . . . . .
H19 H -0.2067 0.5005 0.3548 0.021 Uiso 1 1 calc R U . . .
C20 C -0.0985(4) 0.4981(8) 0.3998(4) 0.0195(15) Uani 1 1 d . . . . .
H20 H -0.0973 0.6079 0.4121 0.023 Uiso 1 1 calc R U . . .
C21 C -0.0345(4) 0.4005(8) 0.4163(3) 0.0153(14) Uani 1 1 d . . . . .
H21 H 0.0102 0.4443 0.4398 0.018 Uiso 1 1 calc R U . . .
C22 C 0.1078(3) 0.2283(7) 0.4781(3) 0.0098(12) Uani 1 1 d . . . . .
C23 C 0.1582(4) 0.3371(8) 0.4535(3) 0.0140(13) Uani 1 1 d . . . . .
H23 H 0.1602 0.3476 0.4064 0.017 Uiso 1 1 calc R U . . .
C24 C 0.2058(4) 0.4310(8) 0.4966(3) 0.0155(14) Uani 1 1 d . . . . .
H24 H 0.2398 0.5060 0.4792 0.019 Uiso 1 1 calc R U . . .
C25 C 0.2030(4) 0.4139(9) 0.5650(4) 0.0202(15) Uani 1 1 d . . . . .
H25 H 0.2366 0.4746 0.5950 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1511(4) 0.3081(9) 0.5903(4) 0.0176(16) Uani 1 1 d . . . . .
H26 H 0.1481 0.2997 0.6374 0.021 Uiso 1 1 calc R U . . .
C27 C 0.1041(4) 0.2159(9) 0.5471(4) 0.0153(15) Uani 1 1 d . . . . .
H27 H 0.0690 0.1435 0.5645 0.018 Uiso 1 1 calc R U . . .
C28 C 0.0137(4) -0.0512(8) 0.4715(3) 0.0123(13) Uani 1 1 d . . . . .
C29 C 0.0697(4) -0.1494(8) 0.5030(4) 0.0184(14) Uani 1 1 d . . . . .
H29 H 0.1211 -0.1401 0.4919 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0515(4) -0.2605(8) 0.5504(4) 0.0208(16) Uani 1 1 d . . . . .
H30 H 0.0907 -0.3252 0.5724 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0230(5) -0.2776(8) 0.5658(4) 0.0253(17) Uani 1 1 d . . . . .
H31 H -0.0352 -0.3514 0.5994 0.030 Uiso 1 1 calc R U . . .
C32 C -0.0802(4) -0.1867(8) 0.5322(4) 0.0229(16) Uani 1 1 d . . . . .
H32 H -0.1320 -0.2022 0.5412 0.028 Uiso 1 1 calc R U . . .
C33 C -0.0619(4) -0.0727(8) 0.4852(3) 0.0163(14) Uani 1 1 d . . . . .
H33 H -0.1012 -0.0097 0.4626 0.020 Uiso 1 1 calc R U . . .
C34 C 0.2114(4) 0.0777(8) 0.3556(3) 0.0131(13) Uani 1 1 d . . . . .
C35 C 0.1301(4) -0.1982(8) 0.3579(3) 0.0145(14) Uani 1 1 d . . . . .
C36 C 0.1603(4) -0.0719(8) 0.2405(3) 0.0135(13) 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
Re1 C35 1.933(7) . ?
Re1 C34 1.934(7) . ?
Re1 C36 1.947(7) . ?
Re1 N1 2.168(5) . ?
Re1 N2 2.172(5) . ?
Re1 P1 2.5244(19) . ?
P1 C16 1.833(6) . ?
P1 C22 1.838(6) . ?
P1 C28 1.839(7) . ?
F1 C13 1.359(8) . ?
O1 C34 1.140(8) . ?
O2 C35 1.139(8) . ?
O3 C36 1.140(8) . ?
N1 C1 1.333(8) . ?
N1 C4 1.406(8) . ?
N2 C9 1.340(8) . ?
N2 C6 1.398(8) . ?
C1 C2 1.404(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.365(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.435(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C5 C6 1.403(9) . ?
C5 C10 1.508(9) . ?
C6 C7 1.423(9) . ?
C7 C8 1.379(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(9) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.387(9) . ?
C10 C15 1.391(9) . ?
C11 C12 1.400(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(11) . ?
C14 C15 1.385(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.393(9) . ?
C16 C21 1.397(9) . ?
C17 C18 1.378(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.386(9) . ?
C22 C27 1.391(9) . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.387(9) . ?
C28 C33 1.388(9) . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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
C35 Re1 C34 89.1(3) . . ?
C35 Re1 C36 86.8(3) . . ?
C34 Re1 C36 88.3(3) . . ?
C35 Re1 N1 92.9(2) . . ?
C34 Re1 N1 177.9(2) . . ?
C36 Re1 N1 92.3(2) . . ?
C35 Re1 N2 177.0(3) . . ?
C34 Re1 N2 93.2(2) . . ?
C36 Re1 N2 91.4(2) . . ?
N1 Re1 N2 84.8(2) . . ?
C35 Re1 P1 91.9(2) . . ?
C34 Re1 P1 92.5(2) . . ?
C36 Re1 P1 178.48(19) . . ?
N1 Re1 P1 86.99(15) . . ?
N2 Re1 P1 89.89(15) . . ?
C16 P1 C22 102.8(3) . . ?
C16 P1 C28 105.8(3) . . ?
C22 P1 C28 101.8(3) . . ?
C16 P1 Re1 115.4(2) . . ?
C22 P1 Re1 115.1(2) . . ?
C28 P1 Re1 114.4(2) . . ?
C1 N1 C4 105.9(5) . . ?
C1 N1 Re1 125.4(4) . . ?
C4 N1 Re1 128.7(4) . . ?
C9 N2 C6 105.5(5) . . ?
C9 N2 Re1 124.9(5) . . ?
C6 N2 Re1 129.3(4) . . ?
N1 C1 C2 112.2(6) . . ?
N1 C1 H1 123.9 . . ?
C2 C1 H1 123.9 . . ?
C3 C2 C1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 106.8(6) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
C5 C4 N1 124.9(6) . . ?
C5 C4 C3 126.6(6) . . ?
N1 C4 C3 108.4(5) . . ?
C4 C5 C6 127.7(6) . . ?
C4 C5 C10 116.3(6) . . ?
C6 C5 C10 116.0(6) . . ?
N2 C6 C5 124.3(6) . . ?
N2 C6 C7 109.4(6) . . ?
C5 C6 C7 126.1(6) . . ?
C8 C7 C6 106.9(6) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 105.9(6) . . ?
C7 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N2 C9 C8 112.3(6) . . ?
N2 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C11 C10 C15 119.2(6) . . ?
C11 C10 C5 120.8(6) . . ?
C15 C10 C5 120.0(6) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 118.2(7) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
F1 C13 C12 118.8(7) . . ?
F1 C13 C14 117.7(7) . . ?
C12 C13 C14 123.4(7) . . ?
C13 C14 C15 117.9(6) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C14 C15 C10 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C21 118.9(6) . . ?
C17 C16 P1 119.8(5) . . ?
C21 C16 P1 121.3(5) . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C27 119.0(6) . . ?
C23 C22 P1 118.5(5) . . ?
C27 C22 P1 122.5(5) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.0(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.3(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.4(7) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C29 C28 C33 118.9(6) . . ?
C29 C28 P1 116.7(5) . . ?
C33 C28 P1 124.3(5) . . ?
C30 C29 C28 120.9(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.7(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.2(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.0(7) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O1 C34 Re1 178.0(6) . . ?
O2 C35 Re1 176.4(6) . . ?
O3 C36 Re1 175.7(6) . . ?

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
C4 N1 C1 C2 -0.5(8) . . . . ?
Re1 N1 C1 C2 179.7(5) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
C1 N1 C4 C5 177.0(6) . . . . ?
Re1 N1 C4 C5 -3.2(10) . . . . ?
C1 N1 C4 C3 0.2(7) . . . . ?
Re1 N1 C4 C3 -180.0(4) . . . . ?
C2 C3 C4 C5 -176.6(6) . . . . ?
C2 C3 C4 N1 0.1(7) . . . . ?
N1 C4 C5 C6 -2.4(11) . . . . ?
C3 C4 C5 C6 173.7(6) . . . . ?
N1 C4 C5 C10 177.5(6) . . . . ?
C3 C4 C5 C10 -6.4(10) . . . . ?
C9 N2 C6 C5 174.6(6) . . . . ?
Re1 N2 C6 C5 0.5(9) . . . . ?
C9 N2 C6 C7 0.1(7) . . . . ?
Re1 N2 C6 C7 -174.0(4) . . . . ?
C4 C5 C6 N2 3.8(10) . . . . ?
C10 C5 C6 N2 -176.1(6) . . . . ?
C4 C5 C6 C7 177.4(7) . . . . ?
C10 C5 C6 C7 -2.5(9) . . . . ?
N2 C6 C7 C8 -0.1(7) . . . . ?
C5 C6 C7 C8 -174.5(6) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C6 N2 C9 C8 0.0(7) . . . . ?
Re1 N2 C9 C8 174.4(4) . . . . ?
C7 C8 C9 N2 -0.1(8) . . . . ?
C4 C5 C10 C11 108.2(7) . . . . ?
C6 C5 C10 C11 -71.9(8) . . . . ?
C4 C5 C10 C15 -73.4(8) . . . . ?
C6 C5 C10 C15 106.6(7) . . . . ?
C15 C10 C11 C12 -0.1(10) . . . . ?
C5 C10 C11 C12 178.3(7) . . . . ?
C10 C11 C12 C13 -1.1(11) . . . . ?
C11 C12 C13 F1 -175.3(6) . . . . ?
C11 C12 C13 C14 1.8(12) . . . . ?
F1 C13 C14 C15 176.0(6) . . . . ?
C12 C13 C14 C15 -1.1(11) . . . . ?
C13 C14 C15 C10 -0.2(10) . . . . ?
C11 C10 C15 C14 0.8(10) . . . . ?
C5 C10 C15 C14 -177.7(6) . . . . ?
C22 P1 C16 C17 -168.6(5) . . . . ?
C28 P1 C16 C17 -62.1(6) . . . . ?
Re1 P1 C16 C17 65.4(6) . . . . ?
C22 P1 C16 C21 13.5(6) . . . . ?
C28 P1 C16 C21 119.9(6) . . . . ?
Re1 P1 C16 C21 -112.6(5) . . . . ?
C21 C16 C17 C18 -1.5(10) . . . . ?
P1 C16 C17 C18 -179.5(5) . . . . ?
C16 C17 C18 C19 1.1(11) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C19 C20 C21 -0.4(11) . . . . ?
C17 C16 C21 C20 1.0(10) . . . . ?
P1 C16 C21 C20 178.9(5) . . . . ?
C19 C20 C21 C16 0.0(11) . . . . ?
C16 P1 C22 C23 -86.5(5) . . . . ?
C28 P1 C22 C23 164.1(5) . . . . ?
Re1 P1 C22 C23 39.7(6) . . . . ?
C16 P1 C22 C27 92.2(6) . . . . ?
C28 P1 C22 C27 -17.2(6) . . . . ?
Re1 P1 C22 C27 -141.5(5) . . . . ?
C27 C22 C23 C24 1.2(10) . . . . ?
P1 C22 C23 C24 -180.0(5) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 C26 -2.3(11) . . . . ?
C24 C25 C26 C27 2.3(11) . . . . ?
C25 C26 C27 C22 -0.4(10) . . . . ?
C23 C22 C27 C26 -1.3(10) . . . . ?
P1 C22 C27 C26 179.9(5) . . . . ?
C16 P1 C28 C29 -168.6(5) . . . . ?
C22 P1 C28 C29 -61.5(6) . . . . ?
Re1 P1 C28 C29 63.3(6) . . . . ?
C16 P1 C28 C33 7.5(7) . . . . ?
C22 P1 C28 C33 114.6(6) . . . . ?
Re1 P1 C28 C33 -120.6(5) . . . . ?
C33 C28 C29 C30 -3.9(10) . . . . ?
P1 C28 C29 C30 172.4(5) . . . . ?
C28 C29 C30 C31 1.5(11) . . . . ?
C29 C30 C31 C32 2.1(11) . . . . ?
C30 C31 C32 C33 -3.2(11) . . . . ?
C29 C28 C33 C32 2.8(10) . . . . ?
P1 C28 C33 C32 -173.3(5) . . . . ?
C31 C32 C33 C28 0.7(11) . . . . ?

_refine_diff_density_max         0.644
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.102



_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_shelxl_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1475523'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H21 F5 N2 O3 P Re'
_chemical_formula_sum            'C36 H21 F5 N2 O3 P Re'
_chemical_formula_weight         841.72

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.62250(16)
_cell_length_b                   16.54880(19)
_cell_length_c                   13.64270(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.6110(11)
_cell_angle_gamma                90
_cell_volume                     3022.96(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37241
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      31.31

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.146
_shelx_estimated_absorpt_T_min   0.462
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 40 kV 10 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            50333
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7270
_reflns_number_gt                6989
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+2.8319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7270
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0385
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.35763(2) 0.23930(2) 0.22018(2) 0.00947(3) Uani 1 1 d . . . . .
P1 P 0.48126(3) 0.34082(3) 0.29875(3) 0.01065(9) Uani 1 1 d . . . . .
F1 F 0.14458(9) 0.47887(7) 0.40997(10) 0.0253(3) Uani 1 1 d . . . . .
F2 F -0.01727(11) 0.56457(8) 0.43017(11) 0.0352(3) Uani 1 1 d . . . . .
F3 F -0.19512(10) 0.53874(8) 0.30554(12) 0.0388(4) Uani 1 1 d . . . . .
F4 F -0.20719(9) 0.42645(9) 0.15754(11) 0.0327(3) Uani 1 1 d . . . . .
F5 F -0.04727(9) 0.34040(8) 0.13631(9) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.48562(11) 0.10565(9) 0.33837(11) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.21883(10) 0.09911(9) 0.12897(11) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.47451(10) 0.23486(9) 0.04776(10) 0.0185(3) Uani 1 1 d . . . . .
N1 N 0.27208(12) 0.25823(9) 0.33737(12) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.26101(11) 0.33197(10) 0.14140(11) 0.0131(3) Uani 1 1 d . . . . .
C1 C 0.28853(15) 0.22037(12) 0.42589(14) 0.0155(4) Uani 1 1 d . . . . .
H1 H 0.3428 0.1847 0.4475 0.019 Uiso 1 1 calc R U . . .
C2 C 0.21518(16) 0.24007(12) 0.48320(15) 0.0176(4) Uani 1 1 d . . . . .
H2 H 0.2114 0.2205 0.5479 0.021 Uiso 1 1 calc R U . . .
C3 C 0.15085(14) 0.29282(12) 0.42695(14) 0.0167(4) Uani 1 1 d . . . . .
H3 H 0.0934 0.3167 0.4451 0.020 Uiso 1 1 calc R U . . .
C4 C 0.18612(13) 0.30528(11) 0.33579(14) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.14602(13) 0.35818(11) 0.25887(14) 0.0133(3) Uani 1 1 d . . . . .
C6 C 0.18040(13) 0.37235(11) 0.16974(14) 0.0143(4) Uani 1 1 d . . . . .
C7 C 0.14035(15) 0.42844(12) 0.09317(15) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.0861 0.4644 0.0936 0.024 Uiso 1 1 calc R U . . .
C8 C 0.19500(15) 0.42057(13) 0.01902(15) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.1855 0.4493 -0.0423 0.027 Uiso 1 1 calc R U . . .
C9 C 0.26830(15) 0.36130(12) 0.05148(14) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.3169 0.3443 0.0141 0.022 Uiso 1 1 calc R U . . .
C10 C 0.05560(14) 0.40574(11) 0.27244(15) 0.0158(4) Uani 1 1 d . . . . .
C11 C 0.05868(15) 0.46345(12) 0.34670(16) 0.0186(4) Uani 1 1 d . . . . .
C12 C -0.02431(17) 0.50847(12) 0.35821(17) 0.0240(5) Uani 1 1 d . . . . .
C13 C -0.11384(16) 0.49617(13) 0.29443(18) 0.0262(5) Uani 1 1 d . . . . .
C14 C -0.12011(15) 0.43960(13) 0.21981(17) 0.0229(4) Uani 1 1 d . . . . .
C15 C -0.03644(14) 0.39536(12) 0.20948(15) 0.0185(4) Uani 1 1 d . . . . .
C16 C 0.46467(14) 0.36470(11) 0.42585(13) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.51511(15) 0.31939(12) 0.50532(14) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.5621 0.2797 0.4940 0.022 Uiso 1 1 calc R U . . .
C18 C 0.49701(16) 0.33196(14) 0.60156(15) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.5337 0.3024 0.6559 0.028 Uiso 1 1 calc R U . . .
C19 C 0.42570(17) 0.38729(13) 0.61790(15) 0.0241(5) Uani 1 1 d . . . . .
H19 H 0.4135 0.3960 0.6834 0.029 Uiso 1 1 calc R U . . .
C20 C 0.37229(17) 0.42981(13) 0.53858(16) 0.0248(5) Uani 1 1 d . . . . .
H20 H 0.3215 0.4663 0.5495 0.030 Uiso 1 1 calc R U . . .
C21 C 0.39198(15) 0.41982(12) 0.44297(15) 0.0195(4) Uani 1 1 d . . . . .
H21 H 0.3560 0.4505 0.3892 0.023 Uiso 1 1 calc R U . . .
C22 C 0.48192(13) 0.43555(11) 0.22826(13) 0.0127(3) Uani 1 1 d . . . . .
C23 C 0.39795(14) 0.48566(12) 0.20986(15) 0.0173(4) Uani 1 1 d . . . . .
H23 H 0.3406 0.4720 0.2367 0.021 Uiso 1 1 calc R U . . .
C24 C 0.39742(16) 0.55531(12) 0.15265(15) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.3404 0.5895 0.1424 0.025 Uiso 1 1 calc R U . . .
C25 C 0.47981(16) 0.57529(12) 0.11031(15) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.4795 0.6229 0.0714 0.025 Uiso 1 1 calc R U . . .
C26 C 0.56221(16) 0.52457(13) 0.12592(15) 0.0209(4) Uani 1 1 d . . . . .
H26 H 0.6182 0.5371 0.0962 0.025 Uiso 1 1 calc R U . . .
C27 C 0.56407(14) 0.45550(12) 0.18461(14) 0.0161(4) Uani 1 1 d . . . . .
H27 H 0.6214 0.4217 0.1951 0.019 Uiso 1 1 calc R U . . .
C28 C 0.61267(13) 0.30986(11) 0.31689(13) 0.0128(3) Uani 1 1 d . . . . .
C29 C 0.68389(14) 0.35514(11) 0.38213(14) 0.0150(4) Uani 1 1 d . . . . .
H29 H 0.6627 0.3990 0.4180 0.018 Uiso 1 1 calc R U . . .
C30 C 0.78447(14) 0.33659(12) 0.39476(14) 0.0168(4) Uani 1 1 d . . . . .
H30 H 0.8317 0.3673 0.4397 0.020 Uiso 1 1 calc R U . . .
C31 C 0.81665(14) 0.27299(12) 0.34173(15) 0.0177(4) Uani 1 1 d . . . . .
H31 H 0.8858 0.2606 0.3500 0.021 Uiso 1 1 calc R U . . .
C32 C 0.74753(15) 0.22792(12) 0.27685(15) 0.0187(4) Uani 1 1 d . . . . .
H32 H 0.7694 0.1847 0.2403 0.022 Uiso 1 1 calc R U . . .
C33 C 0.64559(14) 0.24586(12) 0.26495(15) 0.0165(4) Uani 1 1 d . . . . .
H33 H 0.5985 0.2142 0.2211 0.020 Uiso 1 1 calc R U . . .
C34 C 0.43883(14) 0.15666(11) 0.29443(14) 0.0140(4) Uani 1 1 d . . . . .
C35 C 0.26592(14) 0.15302(11) 0.16151(14) 0.0143(4) Uani 1 1 d . . . . .
C36 C 0.43060(14) 0.23362(11) 0.11296(14) 0.0133(4) 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
Re1 C36 1.9164(19) . ?
Re1 C34 1.9254(19) . ?
Re1 C35 1.9676(19) . ?
Re1 N1 2.1676(16) . ?
Re1 N2 2.1722(15) . ?
Re1 P1 2.4784(5) . ?
P1 C16 1.8325(18) . ?
P1 C28 1.8344(18) . ?
P1 C22 1.8401(19) . ?
F1 C11 1.344(2) . ?
F2 C12 1.342(2) . ?
F3 C13 1.344(2) . ?
F4 C14 1.343(2) . ?
F5 C15 1.338(2) . ?
O1 C34 1.157(2) . ?
O2 C35 1.140(2) . ?
O3 C36 1.160(2) . ?
N1 C1 1.342(2) . ?
N1 C4 1.403(2) . ?
N2 C9 1.340(2) . ?
N2 C6 1.399(2) . ?
C1 C2 1.416(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.502(2) . ?
C6 C7 1.429(3) . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 C15 1.394(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.374(3) . ?
C14 C15 1.384(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 C27 1.400(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.394(3) . ?
C28 C29 1.406(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

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
C36 Re1 C34 92.19(8) . . ?
C36 Re1 C35 91.93(8) . . ?
C34 Re1 C35 87.64(8) . . ?
C36 Re1 N1 174.28(7) . . ?
C34 Re1 N1 92.83(7) . . ?
C35 Re1 N1 91.00(7) . . ?
C36 Re1 N2 90.53(7) . . ?
C34 Re1 N2 177.22(7) . . ?
C35 Re1 N2 91.69(7) . . ?
N1 Re1 N2 84.48(6) . . ?
C36 Re1 P1 87.52(6) . . ?
C34 Re1 P1 88.57(5) . . ?
C35 Re1 P1 176.15(6) . . ?
N1 Re1 P1 89.88(4) . . ?
N2 Re1 P1 92.12(4) . . ?
C16 P1 C28 102.70(8) . . ?
C16 P1 C22 108.91(8) . . ?
C28 P1 C22 102.11(8) . . ?
C16 P1 Re1 111.29(6) . . ?
C28 P1 Re1 115.95(6) . . ?
C22 P1 Re1 114.82(6) . . ?
C1 N1 C4 105.86(15) . . ?
C1 N1 Re1 124.95(13) . . ?
C4 N1 Re1 129.01(12) . . ?
C9 N2 C6 105.92(15) . . ?
C9 N2 Re1 124.65(13) . . ?
C6 N2 Re1 129.44(12) . . ?
N1 C1 C2 111.82(17) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.35(17) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.28(17) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 124.65(16) . . ?
C5 C4 C3 126.60(17) . . ?
N1 C4 C3 108.68(16) . . ?
C4 C5 C6 127.54(17) . . ?
C4 C5 C10 116.85(16) . . ?
C6 C5 C10 115.61(17) . . ?
N2 C6 C5 124.38(17) . . ?
N2 C6 C7 108.76(16) . . ?
C5 C6 C7 126.86(17) . . ?
C8 C7 C6 107.00(17) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.50(17) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 111.81(17) . . ?
N2 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
C11 C10 C15 115.95(17) . . ?
C11 C10 C5 122.39(18) . . ?
C15 C10 C5 121.65(17) . . ?
F1 C11 C12 117.17(19) . . ?
F1 C11 C10 120.35(17) . . ?
C12 C11 C10 122.5(2) . . ?
F2 C12 C13 120.03(19) . . ?
F2 C12 C11 120.3(2) . . ?
C13 C12 C11 119.7(2) . . ?
F3 C13 C14 120.0(2) . . ?
F3 C13 C12 120.2(2) . . ?
C14 C13 C12 119.74(18) . . ?
F4 C14 C13 120.40(19) . . ?
F4 C14 C15 119.9(2) . . ?
C13 C14 C15 119.7(2) . . ?
F5 C15 C14 117.12(18) . . ?
F5 C15 C10 120.43(17) . . ?
C14 C15 C10 122.4(2) . . ?
C17 C16 C21 119.02(17) . . ?
C17 C16 P1 119.46(14) . . ?
C21 C16 P1 120.91(15) . . ?
C16 C17 C18 120.35(19) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.71(19) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.01(19) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 118.39(17) . . ?
C23 C22 P1 121.12(14) . . ?
C27 C22 P1 120.28(14) . . ?
C24 C23 C22 120.79(18) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.52(19) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.94(19) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.90(19) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.42(18) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C33 C28 C29 118.54(17) . . ?
C33 C28 P1 122.75(14) . . ?
C29 C28 P1 118.63(14) . . ?
C30 C29 C28 120.84(18) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.14(18) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.79(18) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.19(19) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.49(18) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O1 C34 Re1 178.25(17) . . ?
O2 C35 Re1 174.77(16) . . ?
O3 C36 Re1 176.17(16) . . ?

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
C4 N1 C1 C2 0.7(2) . . . . ?
Re1 N1 C1 C2 -174.83(13) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 N1 C4 C5 176.19(18) . . . . ?
Re1 N1 C4 C5 -8.5(3) . . . . ?
C1 N1 C4 C3 -0.9(2) . . . . ?
Re1 N1 C4 C3 174.35(12) . . . . ?
C2 C3 C4 C5 -176.22(18) . . . . ?
C2 C3 C4 N1 0.8(2) . . . . ?
N1 C4 C5 C6 2.2(3) . . . . ?
C3 C4 C5 C6 178.81(19) . . . . ?
N1 C4 C5 C10 -177.77(16) . . . . ?
C3 C4 C5 C10 -1.2(3) . . . . ?
C9 N2 C6 C5 178.65(18) . . . . ?
Re1 N2 C6 C5 -0.7(3) . . . . ?
C9 N2 C6 C7 -0.9(2) . . . . ?
Re1 N2 C6 C7 179.79(13) . . . . ?
C4 C5 C6 N2 2.6(3) . . . . ?
C10 C5 C6 N2 -177.47(17) . . . . ?
C4 C5 C6 C7 -177.96(19) . . . . ?
C10 C5 C6 C7 2.0(3) . . . . ?
N2 C6 C7 C8 1.2(2) . . . . ?
C5 C6 C7 C8 -178.4(2) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C6 N2 C9 C8 0.3(2) . . . . ?
Re1 N2 C9 C8 179.65(14) . . . . ?
C7 C8 C9 N2 0.4(3) . . . . ?
C4 C5 C10 C11 65.4(2) . . . . ?
C6 C5 C10 C11 -114.6(2) . . . . ?
C4 C5 C10 C15 -115.9(2) . . . . ?
C6 C5 C10 C15 64.2(2) . . . . ?
C15 C10 C11 F1 -178.77(17) . . . . ?
C5 C10 C11 F1 0.1(3) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
C5 C10 C11 C12 178.79(18) . . . . ?
F1 C11 C12 F2 -0.1(3) . . . . ?
C10 C11 C12 F2 -178.90(18) . . . . ?
F1 C11 C12 C13 178.92(18) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
F2 C12 C13 F3 -1.7(3) . . . . ?
C11 C12 C13 F3 179.20(18) . . . . ?
F2 C12 C13 C14 178.88(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
F3 C13 C14 F4 0.0(3) . . . . ?
C12 C13 C14 F4 179.43(18) . . . . ?
F3 C13 C14 C15 -179.28(18) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
F4 C14 C15 F5 -0.2(3) . . . . ?
C13 C14 C15 F5 179.17(18) . . . . ?
F4 C14 C15 C10 -179.33(17) . . . . ?
C13 C14 C15 C10 0.0(3) . . . . ?
C11 C10 C15 F5 -179.17(17) . . . . ?
C5 C10 C15 F5 2.0(3) . . . . ?
C11 C10 C15 C14 0.0(3) . . . . ?
C5 C10 C15 C14 -178.88(18) . . . . ?
C28 P1 C16 C17 -35.27(17) . . . . ?
C22 P1 C16 C17 -143.00(15) . . . . ?
Re1 P1 C16 C17 89.43(15) . . . . ?
C28 P1 C16 C21 153.77(16) . . . . ?
C22 P1 C16 C21 46.03(18) . . . . ?
Re1 P1 C16 C21 -81.53(16) . . . . ?
C21 C16 C17 C18 -3.3(3) . . . . ?
P1 C16 C17 C18 -174.48(15) . . . . ?
C16 C17 C18 C19 2.7(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -2.4(3) . . . . ?
C19 C20 C21 C16 1.7(3) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
P1 C16 C21 C20 172.18(16) . . . . ?
C16 P1 C22 C23 -63.22(17) . . . . ?
C28 P1 C22 C23 -171.35(15) . . . . ?
Re1 P1 C22 C23 62.32(16) . . . . ?
C16 P1 C22 C27 122.21(15) . . . . ?
C28 P1 C22 C27 14.08(17) . . . . ?
Re1 P1 C22 C27 -112.25(14) . . . . ?
C27 C22 C23 C24 -2.4(3) . . . . ?
P1 C22 C23 C24 -177.04(15) . . . . ?
C22 C23 C24 C25 1.7(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C23 C22 C27 C26 1.2(3) . . . . ?
P1 C22 C27 C26 175.91(15) . . . . ?
C16 P1 C28 C33 140.54(16) . . . . ?
C22 P1 C28 C33 -106.63(17) . . . . ?
Re1 P1 C28 C33 18.96(18) . . . . ?
C16 P1 C28 C29 -42.80(16) . . . . ?
C22 P1 C28 C29 70.04(16) . . . . ?
Re1 P1 C28 C29 -164.37(12) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
P1 C28 C29 C30 -176.93(14) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C29 C28 C33 C32 -0.8(3) . . . . ?
P1 C28 C33 C32 175.91(15) . . . . ?
C31 C32 C33 C28 1.0(3) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_shelxl_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1475522'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H33 N3 O3 P Re, C7 H16'
_chemical_formula_sum            'C55 H49 N3 O3 P Re'
_chemical_formula_weight         1017.14

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9756(4)
_cell_length_b                   12.9438(2)
_cell_length_c                   19.8103(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.620(2)
_cell_angle_gamma                90
_cell_volume                     4557.25(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27230
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      31.29

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.750
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            76496
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10991
_reflns_number_gt                9180
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.1 (Rigaku, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+31.7864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10991
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.05787(2) 0.15990(2) 0.69294(2) 0.01524(6) Uani 1 1 d . . . . .
P1 P 0.04019(8) 0.30903(11) 0.61011(8) 0.0156(3) Uani 1 1 d . . . . .
O1 O -0.0937(2) 0.0678(3) 0.6288(2) 0.0286(10) Uani 1 1 d . . . . .
O2 O 0.0721(3) -0.0333(4) 0.7844(3) 0.0392(12) Uani 1 1 d . . . . .
O3 O -0.0265(3) 0.2779(4) 0.7931(2) 0.0321(11) Uani 1 1 d . . . . .
N1 N 0.1220(3) 0.0832(4) 0.6245(2) 0.0160(10) Uani 1 1 d . . . . .
N2 N 0.1651(3) 0.2198(4) 0.7396(2) 0.0167(10) Uani 1 1 d . . . . .
N3 N 0.5633(3) 0.1162(4) 0.6499(3) 0.0238(11) Uani 1 1 d . . . . .
C1 C 0.0943(3) 0.0158(4) 0.5765(3) 0.0192(12) Uani 1 1 d . . . . .
H1 H 0.0431 -0.0054 0.5686 0.023 Uiso 1 1 calc R U . . .
C2 C 0.1491(3) -0.0203(4) 0.5388(3) 0.0191(12) Uani 1 1 d . . . . .
H2 H 0.1421 -0.0688 0.5024 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2144(3) 0.0281(5) 0.5649(3) 0.0193(12) Uani 1 1 d . . . . .
H3 H 0.2617 0.0204 0.5497 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1986(3) 0.0923(4) 0.6193(3) 0.0148(11) Uani 1 1 d . . . . .
C5 C 0.2501(3) 0.1521(4) 0.6621(3) 0.0168(11) Uani 1 1 d . . . . .
C6 C 0.2349(3) 0.2132(4) 0.7173(3) 0.0176(12) Uani 1 1 d . . . . .
C7 C 0.2889(3) 0.2665(5) 0.7640(3) 0.0217(13) Uani 1 1 d . . . . .
H7 H 0.3408 0.2742 0.7609 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2523(3) 0.3049(5) 0.8142(3) 0.0247(14) Uani 1 1 d . . . . .
H8 H 0.2737 0.3443 0.8527 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1773(3) 0.2750(5) 0.7979(3) 0.0217(13) Uani 1 1 d . . . . .
H9 H 0.1393 0.2914 0.8247 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3311(3) 0.1448(5) 0.6528(3) 0.0196(12) Uani 1 1 d . . . . .
C11 C 0.3722(3) 0.2297(5) 0.6373(3) 0.0223(13) Uani 1 1 d . . . . .
H11 H 0.3479 0.2944 0.6280 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4484(3) 0.2205(5) 0.6353(3) 0.0259(14) Uani 1 1 d . . . . .
H12 H 0.4763 0.2788 0.6240 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4843(3) 0.1264(5) 0.6496(3) 0.0220(13) Uani 1 1 d . . . . .
C14 C 0.4435(3) 0.0413(5) 0.6649(3) 0.0229(13) Uani 1 1 d . . . . .
H14 H 0.4678 -0.0233 0.6748 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3672(3) 0.0509(5) 0.6655(3) 0.0201(12) Uani 1 1 d . . . . .
H15 H 0.3390 -0.0080 0.6749 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5976(3) 0.0365(5) 0.6188(3) 0.0229(13) Uani 1 1 d . . . . .
C17 C 0.5660(4) -0.0393(5) 0.5739(3) 0.0257(14) Uani 1 1 d . . . . .
H17 H 0.5131 -0.0440 0.5607 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6145(4) -0.1077(5) 0.5490(3) 0.0298(15) Uani 1 1 d . . . . .
H18 H 0.5941 -0.1611 0.5189 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6920(4) -0.1007(5) 0.5667(4) 0.0315(15) Uani 1 1 d . . . . .
H19 H 0.7236 -0.1490 0.5486 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7234(4) -0.0240(5) 0.6103(3) 0.0287(15) Uani 1 1 d . . . . .
H20 H 0.7765 -0.0185 0.6216 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6765(3) 0.0452(5) 0.6376(3) 0.0229(13) Uani 1 1 d . . . . .
C22 C 0.6896(3) 0.1318(5) 0.6821(3) 0.0262(14) Uani 1 1 d . . . . .
C23 C 0.7546(4) 0.1761(6) 0.7193(3) 0.0348(17) Uani 1 1 d . . . . .
H23 H 0.8029 0.1495 0.7149 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7480(4) 0.2582(7) 0.7622(4) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.7916 0.2870 0.7886 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6772(4) 0.2986(6) 0.7668(4) 0.0397(18) Uani 1 1 d . . . . .
H25 H 0.6737 0.3567 0.7954 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6120(4) 0.2580(5) 0.7314(3) 0.0319(15) Uani 1 1 d . . . . .
H26 H 0.5642 0.2862 0.7359 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6189(3) 0.1741(5) 0.6889(3) 0.0264(14) Uani 1 1 d . . . . .
C28 C 0.1204(3) 0.3940(4) 0.6067(3) 0.0178(12) Uani 1 1 d . . . . .
C29 C 0.1467(4) 0.4197(5) 0.5464(3) 0.0270(14) Uani 1 1 d . . . . .
H29 H 0.1218 0.3942 0.5040 0.032 Uiso 1 1 calc R U . . .
C30 C 0.2095(4) 0.4827(6) 0.5481(4) 0.0362(17) Uani 1 1 d . . . . .
H30 H 0.2279 0.4992 0.5069 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2455(4) 0.5215(5) 0.6096(4) 0.0354(17) Uani 1 1 d . . . . .
H31 H 0.2883 0.5648 0.6106 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2193(4) 0.4974(5) 0.6687(3) 0.0279(15) Uani 1 1 d . . . . .
H32 H 0.2440 0.5238 0.7109 0.033 Uiso 1 1 calc R U . . .
C33 C 0.1565(3) 0.4344(5) 0.6674(3) 0.0237(13) Uani 1 1 d . . . . .
H33 H 0.1382 0.4189 0.7088 0.028 Uiso 1 1 calc R U . . .
C34 C -0.0343(3) 0.3952(4) 0.6281(3) 0.0164(11) Uani 1 1 d . . . . .
C35 C -0.0241(3) 0.5016(5) 0.6332(3) 0.0237(13) Uani 1 1 d . . . . .
H35 H 0.0227 0.5309 0.6265 0.028 Uiso 1 1 calc R U . . .
C36 C -0.0816(4) 0.5651(5) 0.6480(4) 0.0321(16) Uani 1 1 d . . . . .
H36 H -0.0744 0.6377 0.6510 0.039 Uiso 1 1 calc R U . . .
C37 C -0.1493(4) 0.5227(5) 0.6583(3) 0.0293(15) Uani 1 1 d . . . . .
H37 H -0.1885 0.5662 0.6690 0.035 Uiso 1 1 calc R U . . .
C38 C -0.1604(4) 0.4181(5) 0.6533(4) 0.0301(15) Uani 1 1 d . . . . .
H38 H -0.2074 0.3891 0.6597 0.036 Uiso 1 1 calc R U . . .
C39 C -0.1030(3) 0.3555(5) 0.6391(3) 0.0261(14) Uani 1 1 d . . . . .
H39 H -0.1107 0.2829 0.6367 0.031 Uiso 1 1 calc R U . . .
C40 C 0.0120(3) 0.2714(4) 0.5215(3) 0.0179(12) Uani 1 1 d . . . . .
C41 C -0.0565(3) 0.3020(5) 0.4843(3) 0.0232(13) Uani 1 1 d . . . . .
H41 H -0.0905 0.3423 0.5056 0.028 Uiso 1 1 calc R U . . .
C42 C -0.0751(4) 0.2737(5) 0.4160(3) 0.0250(14) Uani 1 1 d . . . . .
H42 H -0.1216 0.2953 0.3907 0.030 Uiso 1 1 calc R U . . .
C43 C -0.0264(4) 0.2146(5) 0.3852(3) 0.0294(15) Uani 1 1 d . . . . .
H43 H -0.0400 0.1939 0.3390 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0427(4) 0.1847(4) 0.4208(3) 0.0259(14) Uani 1 1 d . . . . .
H44 H 0.0767 0.1453 0.3989 0.031 Uiso 1 1 calc R U . . .
C45 C 0.0615(3) 0.2129(4) 0.4887(3) 0.0202(12) Uani 1 1 d . . . . .
H45 H 0.1086 0.1923 0.5133 0.024 Uiso 1 1 calc R U . . .
C46 C -0.0366(3) 0.1031(5) 0.6510(3) 0.0207(12) Uani 1 1 d . . . . .
C47 C 0.0687(3) 0.0390(5) 0.7531(3) 0.0227(13) Uani 1 1 d . . . . .
C48 C 0.0053(3) 0.2337(5) 0.7558(3) 0.0198(12) Uani 1 1 d . . . . .
C49 C 0.3732(7) 0.4976(9) 0.3575(8) 0.111(5) Uani 1 1 d . . . . .
H49A H 0.3903 0.4833 0.3137 0.133 Uiso 1 1 calc R U . . .
H49B H 0.3918 0.5655 0.3742 0.133 Uiso 1 1 calc R U . . .
H49C H 0.3181 0.4973 0.3513 0.133 Uiso 1 1 calc R U . . .
C50 C 0.4036(6) 0.4146(9) 0.4093(7) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.3838 0.3461 0.3931 0.103 Uiso 1 1 calc R U . . .
H50B H 0.3863 0.4289 0.4536 0.103 Uiso 1 1 calc R U . . .
C51 C 0.4898(5) 0.4130(8) 0.4191(5) 0.063(3) Uani 1 1 d . . . . .
H51A H 0.5058 0.4116 0.3733 0.076 Uiso 1 1 calc R U . . .
H51B H 0.5083 0.4785 0.4413 0.076 Uiso 1 1 calc R U . . .
C52 C 0.5283(6) 0.3247(9) 0.4605(5) 0.071(3) Uani 1 1 d . . . . .
H52A H 0.5130 0.3266 0.5064 0.085 Uiso 1 1 calc R U . . .
H52B H 0.5093 0.2591 0.4386 0.085 Uiso 1 1 calc R U . . .
C53 C 0.6104(5) 0.3229(8) 0.4688(5) 0.063(3) Uani 1 1 d . . . . .
H53A H 0.6294 0.3884 0.4908 0.076 Uiso 1 1 calc R U . . .
H53B H 0.6257 0.3212 0.4228 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6477(5) 0.2362(8) 0.5091(5) 0.065(3) Uani 1 1 d . . . . .
H54A H 0.6275 0.1701 0.4888 0.078 Uiso 1 1 calc R U . . .
H54B H 0.6357 0.2399 0.5562 0.078 Uiso 1 1 calc R U . . .
C55 C 0.7326(4) 0.2371(6) 0.5117(5) 0.046(2) Uani 1 1 d . . . . .
H55A H 0.7538 0.2977 0.5374 0.055 Uiso 1 1 calc R U . . .
H55B H 0.7448 0.2402 0.4651 0.055 Uiso 1 1 calc R U . . .
H55C H 0.7541 0.1742 0.5341 0.055 Uiso 1 1 calc R U . . .


_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 C46 1.921(6) . ?
Re1 C48 1.926(6) . ?
Re1 C47 1.959(6) . ?
Re1 N1 2.149(5) . ?
Re1 N2 2.153(5) . ?
Re1 P1 2.5226(15) . ?
P1 C40 1.819(6) . ?
P1 C34 1.819(6) . ?
P1 C28 1.822(6) . ?
O1 C46 1.149(7) . ?
O2 C47 1.119(7) . ?
O3 C48 1.151(7) . ?
N1 C1 1.332(7) . ?
N1 C4 1.401(7) . ?
N2 C9 1.346(7) . ?
N2 C6 1.396(7) . ?
N3 C27 1.388(8) . ?
N3 C16 1.392(8) . ?
N3 C13 1.425(7) . ?
C1 C2 1.402(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C6 1.409(8) . ?
C5 C10 1.498(7) . ?
C6 C7 1.415(8) . ?
C7 C8 1.367(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.383(8) . ?
C10 C15 1.384(8) . ?
C11 C12 1.383(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(8) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.387(9) . ?
C16 C21 1.415(8) . ?
C17 C18 1.385(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.424(9) . ?
C22 C23 1.407(9) . ?
C22 C27 1.408(9) . ?
C23 C24 1.376(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(9) . ?
C26 H26 0.9500 . ?
C28 C33 1.382(8) . ?
C28 C29 1.390(8) . ?
C29 C30 1.388(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.360(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.384(8) . ?
C34 C35 1.390(8) . ?
C35 C36 1.387(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.394(8) . ?
C40 C45 1.400(8) . ?
C41 C42 1.393(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C49 C50 1.530(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.534(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.513(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.460(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.479(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.520(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
C46 Re1 C48 88.9(2) . . ?
C46 Re1 C47 87.6(3) . . ?
C48 Re1 C47 91.0(2) . . ?
C46 Re1 N1 94.2(2) . . ?
C48 Re1 N1 176.7(2) . . ?
C47 Re1 N1 90.1(2) . . ?
C46 Re1 N2 178.5(2) . . ?
C48 Re1 N2 92.2(2) . . ?
C47 Re1 N2 91.5(2) . . ?
N1 Re1 N2 84.68(17) . . ?
C46 Re1 P1 89.69(18) . . ?
C48 Re1 P1 90.83(18) . . ?
C47 Re1 P1 176.73(19) . . ?
N1 Re1 P1 88.31(13) . . ?
N2 Re1 P1 91.20(13) . . ?
C40 P1 C34 104.3(3) . . ?
C40 P1 C28 103.5(3) . . ?
C34 P1 C28 104.3(3) . . ?
C40 P1 Re1 114.38(19) . . ?
C34 P1 Re1 111.48(19) . . ?
C28 P1 Re1 117.58(18) . . ?
C1 N1 C4 105.5(5) . . ?
C1 N1 Re1 125.1(4) . . ?
C4 N1 Re1 129.3(4) . . ?
C9 N2 C6 105.4(5) . . ?
C9 N2 Re1 125.4(4) . . ?
C6 N2 Re1 129.2(4) . . ?
C27 N3 C16 108.5(5) . . ?
C27 N3 C13 125.9(5) . . ?
C16 N3 C13 125.0(5) . . ?
N1 C1 C2 112.4(5) . . ?
N1 C1 H1 123.8 . . ?
C2 C1 H1 123.8 . . ?
C3 C2 C1 106.1(5) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 124.9(5) . . ?
C5 C4 C3 126.6(5) . . ?
N1 C4 C3 108.5(5) . . ?
C4 C5 C6 126.6(5) . . ?
C4 C5 C10 117.4(5) . . ?
C6 C5 C10 115.8(5) . . ?
N2 C6 C5 124.6(5) . . ?
N2 C6 C7 108.9(5) . . ?
C5 C6 C7 126.0(5) . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.5(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 112.0(5) . . ?
N2 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
C11 C10 C15 119.1(5) . . ?
C11 C10 C5 122.6(5) . . ?
C15 C10 C5 118.1(5) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 N3 119.2(6) . . ?
C12 C13 N3 120.9(6) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 N3 129.9(5) . . ?
C17 C16 C21 121.5(6) . . ?
N3 C16 C21 108.5(5) . . ?
C18 C17 C16 117.5(6) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 122.0(7) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C16 119.1(6) . . ?
C20 C21 C22 133.9(6) . . ?
C16 C21 C22 107.0(6) . . ?
C23 C22 C27 118.8(6) . . ?
C23 C22 C21 133.8(6) . . ?
C27 C22 C21 107.3(5) . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 122.8(7) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.4(7) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 H26 121.3 . . ?
N3 C27 C26 129.6(6) . . ?
N3 C27 C22 108.8(6) . . ?
C26 C27 C22 121.6(6) . . ?
C33 C28 C29 118.8(5) . . ?
C33 C28 P1 117.8(5) . . ?
C29 C28 P1 123.4(4) . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.8(6) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.3(6) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.8(6) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C39 C34 C35 117.9(5) . . ?
C39 C34 P1 120.2(4) . . ?
C35 C34 P1 121.9(5) . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.5(6) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C34 121.8(6) . . ?
C38 C39 H39 119.1 . . ?
C34 C39 H39 119.1 . . ?
C41 C40 C45 118.7(5) . . ?
C41 C40 P1 122.1(5) . . ?
C45 C40 P1 119.2(4) . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.7(6) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C40 120.8(6) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
O1 C46 Re1 176.9(5) . . ?
O2 C47 Re1 175.7(6) . . ?
O3 C48 Re1 179.7(6) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 C51 110.2(10) . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 116.7(9) . . ?
C52 C51 H51A 108.1 . . ?
C50 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C50 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C53 C52 C51 116.4(9) . . ?
C53 C52 H52A 108.2 . . ?
C51 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
C51 C52 H52B 108.2 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 116.2(9) . . ?
C52 C53 H53A 108.2 . . ?
C54 C53 H53A 108.2 . . ?
C52 C53 H53B 108.2 . . ?
C54 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 112.5(8) . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C4 N1 C1 C2 -0.3(6) . . . . ?
Re1 N1 C1 C2 179.0(4) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 N1 C4 C5 -177.1(5) . . . . ?
Re1 N1 C4 C5 3.6(8) . . . . ?
C1 N1 C4 C3 0.9(6) . . . . ?
Re1 N1 C4 C3 -178.3(4) . . . . ?
C2 C3 C4 C5 176.8(5) . . . . ?
C2 C3 C4 N1 -1.1(6) . . . . ?
N1 C4 C5 C6 -0.2(9) . . . . ?
C3 C4 C5 C6 -177.9(6) . . . . ?
N1 C4 C5 C10 174.5(5) . . . . ?
C3 C4 C5 C10 -3.2(8) . . . . ?
C9 N2 C6 C5 172.3(5) . . . . ?
Re1 N2 C6 C5 -8.8(8) . . . . ?
C9 N2 C6 C7 -0.3(6) . . . . ?
Re1 N2 C6 C7 178.5(4) . . . . ?
C4 C5 C6 N2 2.9(9) . . . . ?
C10 C5 C6 N2 -171.9(5) . . . . ?
C4 C5 C6 C7 174.3(6) . . . . ?
C10 C5 C6 C7 -0.5(9) . . . . ?
N2 C6 C7 C8 0.2(7) . . . . ?
C5 C6 C7 C8 -172.3(6) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 N2 C9 C8 0.3(7) . . . . ?
Re1 N2 C9 C8 -178.6(4) . . . . ?
C7 C8 C9 N2 -0.2(7) . . . . ?
C4 C5 C10 C11 121.0(6) . . . . ?
C6 C5 C10 C11 -63.7(8) . . . . ?
C4 C5 C10 C15 -64.1(7) . . . . ?
C6 C5 C10 C15 111.2(6) . . . . ?
C15 C10 C11 C12 -0.6(9) . . . . ?
C5 C10 C11 C12 174.2(6) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C11 C12 C13 C14 1.1(10) . . . . ?
C11 C12 C13 N3 -178.1(6) . . . . ?
C27 N3 C13 C14 -122.9(7) . . . . ?
C16 N3 C13 C14 46.8(9) . . . . ?
C27 N3 C13 C12 56.2(9) . . . . ?
C16 N3 C13 C12 -134.1(7) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
N3 C13 C14 C15 179.2(5) . . . . ?
C13 C14 C15 C10 -1.5(9) . . . . ?
C11 C10 C15 C14 1.8(9) . . . . ?
C5 C10 C15 C14 -173.3(5) . . . . ?
C27 N3 C16 C17 -178.0(6) . . . . ?
C13 N3 C16 C17 10.8(10) . . . . ?
C27 N3 C16 C21 -1.1(7) . . . . ?
C13 N3 C16 C21 -172.3(6) . . . . ?
N3 C16 C17 C18 177.9(6) . . . . ?
C21 C16 C17 C18 1.3(9) . . . . ?
C16 C17 C18 C19 -1.3(10) . . . . ?
C17 C18 C19 C20 0.0(10) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C19 C20 C21 C16 -1.3(9) . . . . ?
C19 C20 C21 C22 -178.9(6) . . . . ?
C17 C16 C21 C20 0.0(9) . . . . ?
N3 C16 C21 C20 -177.3(5) . . . . ?
C17 C16 C21 C22 178.2(6) . . . . ?
N3 C16 C21 C22 0.9(7) . . . . ?
C20 C21 C22 C23 -5.5(12) . . . . ?
C16 C21 C22 C23 176.7(7) . . . . ?
C20 C21 C22 C27 177.3(7) . . . . ?
C16 C21 C22 C27 -0.5(7) . . . . ?
C27 C22 C23 C24 1.1(10) . . . . ?
C21 C22 C23 C24 -175.8(7) . . . . ?
C22 C23 C24 C25 -2.0(11) . . . . ?
C23 C24 C25 C26 2.1(12) . . . . ?
C24 C25 C26 C27 -1.1(11) . . . . ?
C16 N3 C27 C26 -176.7(7) . . . . ?
C13 N3 C27 C26 -5.6(11) . . . . ?
C16 N3 C27 C22 0.8(7) . . . . ?
C13 N3 C27 C22 171.9(6) . . . . ?
C25 C26 C27 N3 177.3(7) . . . . ?
C25 C26 C27 C22 0.1(10) . . . . ?
C23 C22 C27 N3 -177.8(6) . . . . ?
C21 C22 C27 N3 -0.2(7) . . . . ?
C23 C22 C27 C26 -0.1(10) . . . . ?
C21 C22 C27 C26 177.5(6) . . . . ?
C40 P1 C28 C33 -178.4(5) . . . . ?
C34 P1 C28 C33 72.7(5) . . . . ?
Re1 P1 C28 C33 -51.3(5) . . . . ?
C40 P1 C28 C29 1.4(6) . . . . ?
C34 P1 C28 C29 -107.4(5) . . . . ?
Re1 P1 C28 C29 128.6(5) . . . . ?
C33 C28 C29 C30 1.7(10) . . . . ?
P1 C28 C29 C30 -178.2(5) . . . . ?
C28 C29 C30 C31 -1.0(11) . . . . ?
C29 C30 C31 C32 0.3(11) . . . . ?
C30 C31 C32 C33 -0.3(11) . . . . ?
C29 C28 C33 C32 -1.7(9) . . . . ?
P1 C28 C33 C32 178.2(5) . . . . ?
C31 C32 C33 C28 1.0(10) . . . . ?
C40 P1 C34 C39 76.3(5) . . . . ?
C28 P1 C34 C39 -175.5(5) . . . . ?
Re1 P1 C34 C39 -47.6(5) . . . . ?
C40 P1 C34 C35 -105.4(5) . . . . ?
C28 P1 C34 C35 2.8(6) . . . . ?
Re1 P1 C34 C35 130.7(5) . . . . ?
C39 C34 C35 C36 -0.7(9) . . . . ?
P1 C34 C35 C36 -179.1(5) . . . . ?
C34 C35 C36 C37 0.5(10) . . . . ?
C35 C36 C37 C38 -0.7(11) . . . . ?
C36 C37 C38 C39 1.1(11) . . . . ?
C37 C38 C39 C34 -1.4(10) . . . . ?
C35 C34 C39 C38 1.2(10) . . . . ?
P1 C34 C39 C38 179.5(5) . . . . ?
C34 P1 C40 C41 -4.4(5) . . . . ?
C28 P1 C40 C41 -113.3(5) . . . . ?
Re1 P1 C40 C41 117.6(5) . . . . ?
C34 P1 C40 C45 173.3(5) . . . . ?
C28 P1 C40 C45 64.5(5) . . . . ?
Re1 P1 C40 C45 -64.6(5) . . . . ?
C45 C40 C41 C42 0.6(9) . . . . ?
P1 C40 C41 C42 178.4(5) . . . . ?
C40 C41 C42 C43 0.6(9) . . . . ?
C41 C42 C43 C44 -1.7(10) . . . . ?
C42 C43 C44 C45 1.6(9) . . . . ?
C43 C44 C45 C40 -0.3(9) . . . . ?
C41 C40 C45 C44 -0.8(9) . . . . ?
P1 C40 C45 C44 -178.6(5) . . . . ?
C49 C50 C51 C52 -171.0(10) . . . . ?
C50 C51 C52 C53 179.2(10) . . . . ?
C51 C52 C53 C54 -179.8(9) . . . . ?
C52 C53 C54 C55 176.7(9) . . . . ?

_refine_diff_density_max         2.014
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.152



