# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ljh84_6b
#TrackingRef '7724_web_deposit_cif_file_0_BillClegg_1319192611.angew.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H60 B Cl N2 O2 P3 Re'
_chemical_formula_sum            'C55 H60 B Cl N2 O2 P3 Re'
_chemical_formula_weight         1106.42

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.1749(4)
_cell_length_b                   10.0931(4)
_cell_length_c                   33.0892(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.786(4)
_cell_angle_gamma                90.00
_cell_volume                     2728.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6612
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.52

_exptl_crystal_description       slab
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    2.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            17360
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         28.61
_reflns_number_total             10027
_reflns_number_gt                9293
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00021(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     597
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.538804(18) 0.68928(2) 0.370363(5) 0.01756(6) Uani 1 1 d . . .
P1 P 0.64056(15) 0.91033(14) 0.37704(4) 0.0201(3) Uani 1 1 d . . .
P2 P 0.33140(15) 0.80579(14) 0.33129(4) 0.0193(3) Uani 1 1 d . . .
P3 P 0.33169(15) 0.52261(14) 0.36616(4) 0.0200(3) Uani 1 1 d . . .
Cl Cl 0.37701(16) 0.76065(14) 0.43027(4) 0.0279(3) Uani 1 1 d . . .
N1 N 0.3144(6) 0.7740(6) 0.07972(15) 0.0452(14) Uani 1 1 d . . .
N2 N 0.0460(6) 0.6673(7) 0.09605(13) 0.0418(17) Uani 1 1 d . . .
B B 0.1651(8) 0.6968(16) 0.06001(19) 0.053(2) Uani 1 1 d . . .
C1 C 0.4427(9) 0.8244(9) 0.0611(2) 0.054(2) Uani 1 1 d . . .
O1 O 0.7493(4) 0.5897(4) 0.30293(12) 0.0335(9) Uani 1 1 d . . .
C2 C 0.5563(8) 0.8805(8) 0.0890(2) 0.0503(19) Uani 1 1 d . . .
O2 O 0.7902(5) 0.5472(5) 0.42652(13) 0.0429(11) Uani 1 1 d . . .
C3 C 0.4949(8) 0.8576(8) 0.1269(2) 0.0466(18) Uani 1 1 d . . .
C4 C 0.3445(8) 0.7928(8) 0.12125(17) 0.0418(16) Uani 1 1 d . . .
C5 C 0.2277(7) 0.7516(7) 0.14900(17) 0.0366(15) Uani 1 1 d . . .
C6 C 0.0818(6) 0.6927(11) 0.13703(14) 0.0385(12) Uani 1 1 d . . .
C7 C -0.0524(7) 0.6475(7) 0.16018(19) 0.0422(18) Uani 1 1 d . . .
C8 C -0.1655(8) 0.5971(8) 0.1328(2) 0.0521(19) Uani 1 1 d D A .
C9 C -0.1034(9) 0.6096(9) 0.0945(2) 0.059(2) Uani 1 1 d . . .
C10 C 0.4580(10) 0.8280(11) 0.0156(2) 0.078(3) Uani 1 1 d . . .
H10A H 0.3645 0.7820 0.0027 0.117 Uiso 1 1 calc R . .
H10B H 0.5597 0.7839 0.0082 0.117 Uiso 1 1 calc R . .
H10C H 0.4598 0.9202 0.0064 0.117 Uiso 1 1 calc R . .
C11 C 0.6758(13) 1.1014(11) 0.0752(3) 0.101(4) Uani 1 1 d . . .
H11A H 0.7746 1.1454 0.0658 0.152 Uiso 1 1 calc R . .
H11B H 0.6487 1.1361 0.1018 0.152 Uiso 1 1 calc R . .
H11C H 0.5846 1.1184 0.0559 0.152 Uiso 1 1 calc R . .
C12 C 0.7063(10) 0.9514(10) 0.0782(3) 0.074(3) Uani 1 1 d . . .
H12A H 0.7443 0.9180 0.0520 0.088 Uiso 1 1 calc R . .
H12B H 0.7935 0.9340 0.0990 0.088 Uiso 1 1 calc R . .
C13 C 0.5805(9) 0.9038(9) 0.1657(2) 0.056(2) Uani 1 1 d . . .
H13A H 0.6859 0.9439 0.1594 0.083 Uiso 1 1 calc R . .
H13B H 0.5988 0.8280 0.1837 0.083 Uiso 1 1 calc R . .
H13C H 0.5122 0.9695 0.1790 0.083 Uiso 1 1 calc R . .
C14 C -0.0720(7) 0.6514(7) 0.20482(19) 0.048(2) Uani 1 1 d . . .
H14A H -0.1772 0.6116 0.2114 0.072 Uiso 1 1 calc R . .
H14B H -0.0689 0.7435 0.2141 0.072 Uiso 1 1 calc R . .
H14C H 0.0171 0.6015 0.2182 0.072 Uiso 1 1 calc R . .
C15 C -0.3180(16) 0.3934(16) 0.1566(9) 0.129(7) Uani 0.90(5) 1 d PDU A 1
H15A H -0.4273 0.3622 0.1635 0.194 Uiso 0.90(5) 1 calc PR A 1
H15B H -0.2447 0.3878 0.1806 0.194 Uiso 0.90(5) 1 calc PR A 1
H15C H -0.2752 0.3379 0.1351 0.194 Uiso 0.90(5) 1 calc PR A 1
C15A C -0.322(8) 0.440(19) 0.178(5) 0.11(3) Uani 0.10(5) 1 d PDU A 2
H15D H -0.4328 0.4078 0.1827 0.170 Uiso 0.10(5) 1 calc PR A 2
H15E H -0.2776 0.4850 0.2016 0.170 Uiso 0.10(5) 1 calc PR A 2
H15F H -0.2519 0.3642 0.1711 0.170 Uiso 0.10(5) 1 calc PR A 2
C16 C -0.3284(9) 0.5341(10) 0.1426(3) 0.075(3) Uani 1 1 d DU . .
H16A H -0.3800 0.5876 0.1638 0.090 Uiso 0.90(5) 1 calc PR A 1
H16B H -0.4010 0.5379 0.1181 0.090 Uiso 0.90(5) 1 calc PR A 1
H16C H -0.4073 0.6055 0.1484 0.090 Uiso 0.10(5) 1 calc PR A 2
H16D H -0.3705 0.4863 0.1183 0.090 Uiso 0.10(5) 1 calc PR A 2
C17 C -0.1865(10) 0.5630(11) 0.0553(2) 0.084(3) Uani 1 1 d . . .
H17A H -0.2937 0.5252 0.0611 0.125 Uiso 1 1 calc R . .
H17B H -0.1186 0.4954 0.0428 0.125 Uiso 1 1 calc R . .
H17C H -0.2007 0.6383 0.0368 0.125 Uiso 1 1 calc R . .
C18 C 0.2639(7) 0.7709(7) 0.19285(17) 0.0329(14) Uani 1 1 d . . .
C19 C 0.2135(8) 0.8845(7) 0.21279(18) 0.0423(17) Uani 1 1 d . . .
H19 H 0.1619 0.9541 0.1978 0.051 Uiso 1 1 calc R . .
C20 C 0.2377(7) 0.8970(6) 0.25379(17) 0.0336(14) Uani 1 1 d . . .
H20 H 0.1978 0.9733 0.2672 0.040 Uiso 1 1 calc R . .
C21 C 0.3203(6) 0.7991(6) 0.27611(15) 0.0230(11) Uani 1 1 d . . .
C22 C 0.3767(5) 0.6867(9) 0.25603(12) 0.0239(9) Uani 1 1 d . . .
H22 H 0.4349 0.6195 0.2706 0.029 Uiso 1 1 calc R . .
C23 C 0.3469(6) 0.6744(9) 0.21481(14) 0.0280(14) Uani 1 1 d . . .
H23 H 0.3844 0.5977 0.2013 0.034 Uiso 1 1 calc R . .
C24 C 0.6692(6) 0.6289(5) 0.32737(17) 0.0230(12) Uani 1 1 d . . .
C25 C 0.6965(6) 0.6011(5) 0.40636(17) 0.0237(12) Uani 1 1 d . . .
C26 C 0.3275(6) 0.4224(6) 0.32054(16) 0.0227(12) Uani 1 1 d . . .
C27 C 0.2008(7) 0.4265(6) 0.29118(17) 0.0303(13) Uani 1 1 d . . .
H27 H 0.1072 0.4799 0.2954 0.036 Uiso 1 1 calc R . .
C28 C 0.2111(9) 0.3532(7) 0.25593(18) 0.0430(17) Uani 1 1 d . . .
H28 H 0.1249 0.3577 0.2361 0.052 Uiso 1 1 calc R . .
C29 C 0.3443(9) 0.2742(7) 0.24938(19) 0.0478(18) Uani 1 1 d . . .
H29 H 0.3496 0.2237 0.2252 0.057 Uiso 1 1 calc R . .
C30 C 0.4689(9) 0.2683(6) 0.2776(2) 0.0455(17) Uani 1 1 d . . .
H30 H 0.5607 0.2128 0.2735 0.055 Uiso 1 1 calc R . .
C31 C 0.4605(7) 0.3456(6) 0.31316(17) 0.0314(13) Uani 1 1 d . . .
H31 H 0.5495 0.3439 0.3323 0.038 Uiso 1 1 calc R . .
C32 C 0.3061(6) 0.3992(5) 0.40499(14) 0.0183(11) Uani 1 1 d . . .
C33 C 0.1881(7) 0.2998(6) 0.39987(17) 0.0324(14) Uani 1 1 d . . .
H33 H 0.1216 0.2972 0.3758 0.039 Uiso 1 1 calc R . .
C34 C 0.1672(6) 0.2040(10) 0.43000(15) 0.0340(15) Uani 1 1 d . . .
H34 H 0.0867 0.1367 0.4266 0.041 Uiso 1 1 calc R . .
C35 C 0.2647(6) 0.2089(8) 0.46451(16) 0.0290(15) Uani 1 1 d . . .
H35 H 0.2510 0.1443 0.4850 0.035 Uiso 1 1 calc R . .
C36 C 0.3808(6) 0.3046(6) 0.46991(16) 0.0279(12) Uani 1 1 d . . .
H36 H 0.4472 0.3064 0.4940 0.033 Uiso 1 1 calc R . .
C37 C 0.4019(6) 0.3990(6) 0.44043(16) 0.0262(12) Uani 1 1 d . . .
H37 H 0.4835 0.4651 0.4444 0.031 Uiso 1 1 calc R . .
C38 C 0.7529(6) 0.9873(6) 0.33572(16) 0.0247(12) Uani 1 1 d . . .
C39 C 0.7410(6) 0.9343(6) 0.29696(16) 0.0267(12) Uani 1 1 d . . .
H39 H 0.6849 0.8529 0.2925 0.032 Uiso 1 1 calc R . .
C40 C 0.8101(7) 0.9992(6) 0.26486(18) 0.0322(13) Uani 1 1 d . . .
H40 H 0.7994 0.9631 0.2384 0.039 Uiso 1 1 calc R . .
C41 C 0.8936(8) 1.1148(7) 0.2710(2) 0.0464(18) Uani 1 1 d . . .
H41 H 0.9416 1.1587 0.2489 0.056 Uiso 1 1 calc R . .
C42 C 0.9080(8) 1.1677(10) 0.30949(18) 0.055(3) Uani 1 1 d . . .
H42 H 0.9666 1.2479 0.3139 0.066 Uiso 1 1 calc R . .
C43 C 0.8371(7) 1.1038(7) 0.34174(18) 0.0373(15) Uani 1 1 d . . .
H43 H 0.8468 1.1409 0.3681 0.045 Uiso 1 1 calc R . .
C44 C 0.7546(6) 0.9576(5) 0.42308(15) 0.0207(11) Uani 1 1 d . . .
C45 C 0.7076(6) 1.0617(6) 0.44720(17) 0.0316(13) Uani 1 1 d . . .
H45 H 0.6178 1.1161 0.4389 0.038 Uiso 1 1 calc R . .
C46 C 0.7912(7) 1.0870(7) 0.48353(18) 0.0387(15) Uani 1 1 d . . .
H46 H 0.7563 1.1567 0.5005 0.046 Uiso 1 1 calc R . .
C47 C 0.9249(7) 1.0112(6) 0.49503(16) 0.0324(14) Uani 1 1 d . . .
H47 H 0.9827 1.0288 0.5198 0.039 Uiso 1 1 calc R . .
C48 C 0.9743(7) 0.9100(6) 0.47041(17) 0.0313(13) Uani 1 1 d . . .
H48 H 1.0675 0.8584 0.4780 0.038 Uiso 1 1 calc R . .
C49 C 0.8893(6) 0.8832(5) 0.43492(15) 0.0221(11) Uani 1 1 d . . .
H49 H 0.9238 0.8125 0.4183 0.027 Uiso 1 1 calc R . .
C50 C 0.4583(6) 1.0189(6) 0.37707(16) 0.0242(12) Uani 1 1 d . . .
H50A H 0.4012 1.0080 0.4028 0.029 Uiso 1 1 calc R . .
H50B H 0.4927 1.1126 0.3749 0.029 Uiso 1 1 calc R . .
C51 C 0.3417(7) 0.9841(6) 0.34160(19) 0.0297(14) Uani 1 1 d . . .
H51A H 0.3780 1.0305 0.3171 0.036 Uiso 1 1 calc R . .
H51B H 0.2308 1.0166 0.3475 0.036 Uiso 1 1 calc R . .
C52 C 0.1276(7) 0.7441(6) 0.34501(19) 0.0331(15) Uani 1 1 d . . .
H52A H 0.0768 0.8093 0.3631 0.040 Uiso 1 1 calc R . .
H52B H 0.0573 0.7376 0.3202 0.040 Uiso 1 1 calc R . .
C53 C 0.1320(6) 0.6092(6) 0.36593(18) 0.0281(14) Uani 1 1 d . . .
H53A H 0.0490 0.5514 0.3525 0.034 Uiso 1 1 calc R . .
H53B H 0.0998 0.6214 0.3943 0.034 Uiso 1 1 calc R . .
C54 C 0.0729(10) 0.7903(11) 0.0262(2) 0.077(3) Uani 1 1 d . . .
H54A H 0.0337 0.8712 0.0392 0.116 Uiso 1 1 calc R . .
H54B H -0.0202 0.7422 0.0140 0.116 Uiso 1 1 calc R . .
H54C H 0.1497 0.8138 0.0052 0.116 Uiso 1 1 calc R . .
C55 C 0.2320(10) 0.5582(9) 0.0428(2) 0.068(2) Uani 1 1 d . . .
H55A H 0.2761 0.5044 0.0652 0.101 Uiso 1 1 calc R . .
H55B H 0.3186 0.5756 0.0236 0.101 Uiso 1 1 calc R . .
H55C H 0.1421 0.5105 0.0290 0.101 Uiso 1 1 calc R . .


_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
Re P1 2.3890(14) . ?
Re P2 2.4068(13) . ?
Re P3 2.3877(13) . ?
Re Cl 2.5220(13) . ?
Re C24 1.904(6) . ?
Re C25 1.943(5) . ?
P1 C38 1.842(6) . ?
P1 C44 1.825(5) . ?
P1 C50 1.850(5) . ?
P2 C21 1.827(5) . ?
P2 C51 1.833(6) . ?
P2 C52 1.849(6) . ?
P3 C26 1.817(6) . ?
P3 C32 1.807(5) . ?
P3 C53 1.851(6) . ?
N1 B 1.572(11) . ?
N1 C1 1.334(9) . ?
N1 C4 1.401(7) . ?
N2 B 1.591(9) . ?
N2 C6 1.402(6) . ?
N2 C9 1.353(9) . ?
B C54 1.630(13) . ?
B C55 1.613(15) . ?
C1 C2 1.407(10) . ?
C1 C10 1.516(9) . ?
O1 C24 1.128(6) . ?
C2 C3 1.386(9) . ?
C2 C12 1.474(10) . ?
O2 C25 1.138(6) . ?
C3 C4 1.401(9) . ?
C3 C13 1.514(9) . ?
C4 C5 1.408(9) . ?
C5 C6 1.379(9) . ?
C5 C18 1.485(8) . ?
C6 C7 1.432(9) . ?
C7 C8 1.371(9) . ?
C7 C14 1.491(9) . ?
C8 C9 1.388(10) . ?
C8 C16 1.519(11) . ?
C9 C17 1.518(10) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.980 . ?
C11 H11B 0.980 . ?
C11 H11C 0.980 . ?
C11 C12 1.538(14) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.980 . ?
C15 H15B 0.980 . ?
C15 H15C 0.980 . ?
C15 C16 1.497(16) . ?
C15A H15D 0.980 . ?
C15A H15E 0.980 . ?
C15A H15F 0.980 . ?
C15A C16 1.50(2) . ?
C16 H16A 0.990 . ?
C16 H16B 0.990 . ?
C16 H16C 0.990 . ?
C16 H16D 0.990 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.392(9) . ?
C18 C23 1.380(9) . ?
C19 H19 0.950 . ?
C19 C20 1.371(8) . ?
C20 H20 0.950 . ?
C20 C21 1.396(8) . ?
C21 C22 1.400(9) . ?
C22 H22 0.950 . ?
C22 C23 1.384(6) . ?
C23 H23 0.950 . ?
C26 C27 1.398(7) . ?
C26 C31 1.364(8) . ?
C27 H27 0.950 . ?
C27 C28 1.386(8) . ?
C28 H28 0.950 . ?
C28 C29 1.373(10) . ?
C29 H29 0.950 . ?
C29 C30 1.362(9) . ?
C30 H30 0.950 . ?
C30 C31 1.414(9) . ?
C31 H31 0.950 . ?
C32 C33 1.398(8) . ?
C32 C37 1.390(7) . ?
C33 H33 0.950 . ?
C33 C34 1.403(10) . ?
C34 H34 0.950 . ?
C34 C35 1.373(7) . ?
C35 H35 0.950 . ?
C35 C36 1.362(9) . ?
C36 H36 0.950 . ?
C36 C37 1.378(8) . ?
C37 H37 0.950 . ?
C38 C39 1.390(8) . ?
C38 C43 1.375(8) . ?
C39 H39 0.950 . ?
C39 C40 1.384(8) . ?
C40 H40 0.950 . ?
C40 C41 1.363(9) . ?
C41 H41 0.950 . ?
C41 C42 1.383(9) . ?
C42 H42 0.950 . ?
C42 C43 1.389(9) . ?
C43 H43 0.950 . ?
C44 C45 1.381(8) . ?
C44 C49 1.379(7) . ?
C45 H45 0.950 . ?
C45 C46 1.388(8) . ?
C46 H46 0.950 . ?
C46 C47 1.378(9) . ?
C47 H47 0.950 . ?
C47 C48 1.375(9) . ?
C48 H48 0.950 . ?
C48 C49 1.372(7) . ?
C49 H49 0.950 . ?
C50 H50A 0.990 . ?
C50 H50B 0.990 . ?
C50 C51 1.529(7) . ?
C51 H51A 0.990 . ?
C51 H51B 0.990 . ?
C52 H52A 0.990 . ?
C52 H52B 0.990 . ?
C52 C53 1.527(8) . ?
C53 H53A 0.990 . ?
C53 H53B 0.990 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C55 H55A 0.980 . ?
C55 H55B 0.980 . ?
C55 H55C 0.980 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re P2 80.26(5) . . ?
P1 Re P3 155.18(5) . . ?
P1 Re Cl 81.39(5) . . ?
P1 Re C24 99.58(16) . . ?
P1 Re C25 98.54(16) . . ?
P2 Re P3 80.01(5) . . ?
P2 Re Cl 84.53(4) . . ?
P2 Re C24 99.00(15) . . ?
P2 Re C25 174.70(16) . . ?
P3 Re Cl 81.88(5) . . ?
P3 Re C24 98.25(15) . . ?
P3 Re C25 99.72(16) . . ?
Cl Re C24 176.44(16) . . ?
Cl Re C25 90.19(16) . . ?
C24 Re C25 86.3(2) . . ?
Re P1 C38 120.34(19) . . ?
Re P1 C44 119.25(18) . . ?
Re P1 C50 105.98(18) . . ?
C38 P1 C44 104.8(2) . . ?
C38 P1 C50 99.8(3) . . ?
C44 P1 C50 103.6(2) . . ?
Re P2 C21 122.08(18) . . ?
Re P2 C51 110.61(18) . . ?
Re P2 C52 109.18(19) . . ?
C21 P2 C51 102.9(3) . . ?
C21 P2 C52 102.5(3) . . ?
C51 P2 C52 108.8(3) . . ?
Re P3 C26 115.84(18) . . ?
Re P3 C32 122.82(17) . . ?
Re P3 C53 106.9(2) . . ?
C26 P3 C32 102.0(3) . . ?
C26 P3 C53 105.4(3) . . ?
C32 P3 C53 101.9(2) . . ?
B N1 C1 127.5(5) . . ?
B N1 C4 125.8(5) . . ?
C1 N1 C4 106.5(6) . . ?
B N2 C6 125.2(5) . . ?
B N2 C9 128.7(5) . . ?
C6 N2 C9 106.1(5) . . ?
N1 B N2 105.5(5) . . ?
N1 B C54 109.5(10) . . ?
N1 B C55 108.0(6) . . ?
N2 B C54 110.0(6) . . ?
N2 B C55 109.0(10) . . ?
C54 B C55 114.5(6) . . ?
N1 C1 C2 111.3(6) . . ?
N1 C1 C10 123.9(7) . . ?
C2 C1 C10 124.6(7) . . ?
C1 C2 C3 106.1(6) . . ?
C1 C2 C12 125.1(7) . . ?
C3 C2 C12 128.8(7) . . ?
C2 C3 C4 107.3(6) . . ?
C2 C3 C13 123.0(7) . . ?
C4 C3 C13 129.6(6) . . ?
N1 C4 C3 108.8(6) . . ?
N1 C4 C5 119.8(6) . . ?
C3 C4 C5 131.4(6) . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 C18 118.7(5) . . ?
C6 C5 C18 118.8(5) . . ?
N2 C6 C5 120.6(5) . . ?
N2 C6 C7 108.6(6) . . ?
C5 C6 C7 130.8(5) . . ?
C6 C7 C8 106.1(6) . . ?
C6 C7 C14 129.0(6) . . ?
C8 C7 C14 124.9(6) . . ?
C7 C8 C9 108.2(6) . . ?
C7 C8 C16 126.4(7) . . ?
C9 C8 C16 125.4(7) . . ?
N2 C9 C8 111.0(6) . . ?
N2 C9 C17 123.1(7) . . ?
C8 C9 C17 125.9(7) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11A C11 C12 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11B C11 C12 109.5 . . ?
H11C C11 C12 109.5 . . ?
C2 C12 C11 111.1(8) . . ?
C2 C12 H12A 109.4 . . ?
C2 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15A C15 C16 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15B C15 C16 109.5 . . ?
H15C C15 C16 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15D C15A C16 109.5 . . ?
H15E C15A H15F 109.5 . . ?
H15E C15A C16 109.5 . . ?
H15F C15A C16 109.5 . . ?
C8 C16 C15 114.9(8) . . ?
C8 C16 C15A 114.9(19) . . ?
C8 C16 H16A 108.5 . . ?
C8 C16 H16B 108.5 . . ?
C8 C16 H16C 108.5 . . ?
C8 C16 H16D 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15A C16 H16C 108.5 . . ?
C15A C16 H16D 108.5 . . ?
H16A C16 H16B 107.5 . . ?
H16C C16 H16D 107.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 121.2(6) . . ?
C5 C18 C23 120.1(6) . . ?
C19 C18 C23 118.7(6) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(6) . . ?
H19 C19 C20 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(6) . . ?
H20 C20 C21 119.6 . . ?
P2 C21 C20 120.7(4) . . ?
P2 C21 C22 119.8(4) . . ?
C20 C21 C22 119.0(5) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(7) . . ?
H22 C22 C23 120.3 . . ?
C18 C23 C22 121.6(7) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
Re C24 O1 177.3(5) . . ?
Re C25 O2 178.0(5) . . ?
P3 C26 C27 123.7(4) . . ?
P3 C26 C31 118.1(4) . . ?
C27 C26 C31 118.0(5) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
H27 C27 C28 119.8 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
H28 C28 C29 119.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(6) . . ?
H29 C29 C30 120.1 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(7) . . ?
H30 C30 C31 120.3 . . ?
C26 C31 C30 121.5(6) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
P3 C32 C33 120.2(4) . . ?
P3 C32 C37 121.7(4) . . ?
C33 C32 C37 118.0(5) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(5) . . ?
H33 C33 C34 119.8 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(7) . . ?
H34 C34 C35 120.5 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(6) . . ?
H35 C35 C36 119.4 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(5) . . ?
H36 C36 C37 120.0 . . ?
C32 C37 C36 121.2(5) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
P1 C38 C39 120.0(4) . . ?
P1 C38 C43 120.8(4) . . ?
C39 C38 C43 118.9(5) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(5) . . ?
H39 C39 C40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(6) . . ?
H40 C40 C41 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(6) . . ?
H41 C41 C42 120.2 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(7) . . ?
H42 C42 C43 119.9 . . ?
C38 C43 C42 120.3(6) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
P1 C44 C45 122.5(4) . . ?
P1 C44 C49 118.5(4) . . ?
C45 C44 C49 119.0(5) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(6) . . ?
H45 C45 C46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.1(6) . . ?
H46 C46 C47 119.9 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(5) . . ?
H47 C47 C48 120.2 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(5) . . ?
H48 C48 C49 119.9 . . ?
C44 C49 C48 120.9(5) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
P1 C50 H50A 109.6 . . ?
P1 C50 H50B 109.6 . . ?
P1 C50 C51 110.2(4) . . ?
H50A C50 H50B 108.1 . . ?
H50A C50 C51 109.6 . . ?
H50B C50 C51 109.6 . . ?
P2 C51 C50 113.1(4) . . ?
P2 C51 H51A 109.0 . . ?
P2 C51 H51B 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
P2 C52 H52A 108.8 . . ?
P2 C52 H52B 108.8 . . ?
P2 C52 C53 113.8(4) . . ?
H52A C52 H52B 107.7 . . ?
H52A C52 C53 108.8 . . ?
H52B C52 C53 108.8 . . ?
P3 C53 C52 115.5(4) . . ?
P3 C53 H53A 108.4 . . ?
P3 C53 H53B 108.4 . . ?
C52 C53 H53A 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
B C54 H54A 109.5 . . ?
B C54 H54B 109.5 . . ?
B C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
B C55 H55A 109.5 . . ?
B C55 H55B 109.5 . . ?
B C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.495
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.101

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.156 0.209 0.115 146 22 ' '
2 -0.156 0.709 0.885 146 22 ' '
_platon_squeeze_details          
;
;

# Contents of RES file
_computing_special_details       
;
TITL ljh84 in P2(1)
CELL 0.71073 8.1749 10.0931 33.0892 90.000 91.786 90.000
ZERR 2.00 0.0004 0.0004 0.0012 0.000 0.004 0.000
LATT -1
SYMM -X, 0.5+Y, -Z
SFAC C H B N O P CL RE
UNIT 110 120 2 4 4 6 2 2

REM red slab
SIZE 0.42 0.20 0.10
TEMP -123

L.S. 12
ACTA 52
BOND $H
FMAP 2
PLAN 10

SADI C15 C16 C15A C16
SADI C8 C15 C8 C15A
SIMU C15 C15A C16
DELU C15 C15A C16

WGHT 0.032100
EXTI 0.000214
FVAR 3.12427 0.90020
RE 8 0.538804 0.689279 0.370363 11.00000 0.01722 0.01801 =
0.01747 0.00051 0.00076 -0.00151
P1 6 0.640562 0.910333 0.377038 11.00000 0.02019 0.01995 =
0.02026 -0.00157 0.00248 -0.00133
P2 6 0.331401 0.805793 0.331289 11.00000 0.01974 0.02147 =
0.01668 0.00164 0.00091 0.00090
P3 6 0.331691 0.522608 0.366160 11.00000 0.02081 0.02009 =
0.01923 0.00140 0.00082 -0.00215
CL 7 0.377011 0.760650 0.430265 11.00000 0.03094 0.03234 =
0.02069 -0.00005 0.00384 -0.00281
N1 4 0.314373 0.773961 0.079724 11.00000 0.04224 0.06992 =
0.02345 0.00055 0.00227 -0.00019
N2 4 0.045972 0.667337 0.096048 11.00000 0.04132 0.05216 =
0.03180 -0.01222 -0.00169 -0.00320
B 3 0.165125 0.696802 0.060013 11.00000 0.05061 0.08228 =
0.02590 -0.01620 0.00154 0.01510
C1 1 0.442697 0.824401 0.061119 11.00000 0.05669 0.07617 =
0.02996 0.00834 0.01034 0.00454
O1 5 0.749252 0.589669 0.302932 11.00000 0.02976 0.03646 =
0.03475 -0.00797 0.00776 -0.00186
C2 1 0.556263 0.880473 0.088991 11.00000 0.04990 0.06879 =
0.03296 0.00451 0.01215 -0.00313
O2 5 0.790176 0.547217 0.426518 11.00000 0.02597 0.04832 =
0.05360 0.01934 -0.01181 0.00020
C3 1 0.494944 0.857635 0.126937 11.00000 0.04637 0.05715 =
0.03606 0.00523 -0.00164 0.00009
C4 1 0.344531 0.792778 0.121252 11.00000 0.04553 0.06023 =
0.01963 0.00693 0.00142 0.00366
C5 1 0.227655 0.751565 0.149003 11.00000 0.04272 0.04757 =
0.01942 0.00051 -0.00052 0.00618
C6 1 0.081787 0.692692 0.137030 11.00000 0.04443 0.04657 =
0.02447 -0.00257 0.00012 0.00421
C7 1 -0.052354 0.647458 0.160181 11.00000 0.03635 0.05265 =
0.03793 -0.00982 0.00527 0.00638
C8 1 -0.165513 0.597139 0.132838 11.00000 0.04268 0.06545 =
0.04877 -0.01069 0.01124 0.00188
C9 1 -0.103421 0.609553 0.094468 11.00000 0.04556 0.08197 =
0.04877 -0.02295 -0.00699 -0.00370
C10 1 0.458040 0.827965 0.015585 11.00000 0.07960 0.12331 =
0.03221 0.00047 0.01566 -0.00859
AFIX 33
H10A 2 0.364542 0.782036 0.002706 11.00000 -1.50000
H10B 2 0.559710 0.783919 0.008222 11.00000 -1.50000
H10C 2 0.459785 0.920244 0.006395 11.00000 -1.50000
AFIX 0
C11 1 0.675794 1.101433 0.075171 11.00000 0.11329 0.08693 =
0.10431 0.01994 0.02375 -0.03238
AFIX 33
H11A 2 0.774559 1.145433 0.065821 11.00000 -1.50000
H11B 2 0.648735 1.136114 0.101807 11.00000 -1.50000
H11C 2 0.584613 1.118379 0.055936 11.00000 -1.50000
AFIX 0
C12 1 0.706346 0.951403 0.078230 11.00000 0.06929 0.09567 =
0.05639 0.01271 0.01399 -0.02459
AFIX 23
H12A 2 0.744321 0.917991 0.052001 11.00000 -1.20000
H12B 2 0.793492 0.933982 0.098996 11.00000 -1.20000
AFIX 0
C13 1 0.580517 0.903825 0.165666 11.00000 0.05778 0.06807 =
0.04091 -0.00098 0.00373 -0.01663
AFIX 33
H13A 2 0.685924 0.943875 0.159376 11.00000 -1.50000
H13B 2 0.598812 0.827962 0.183731 11.00000 -1.50000
H13C 2 0.512196 0.969532 0.178954 11.00000 -1.50000
AFIX 0
C14 1 -0.072017 0.651359 0.204817 11.00000 0.04433 0.05909 =
0.04057 0.00173 0.01112 -0.00319
AFIX 33
H14A 2 -0.177179 0.611552 0.211448 11.00000 -1.50000
H14B 2 -0.068907 0.743543 0.214110 11.00000 -1.50000
H14C 2 0.017113 0.601547 0.218226 11.00000 -1.50000
AFIX 0
PART 1
C15 1 -0.318005 0.393370 0.156633 21.00000 0.10749 0.09118 =
0.19322 -0.03846 0.08089 -0.04406
AFIX 33
H15A 2 -0.427259 0.362206 0.163469 21.00000 -1.50000
H15B 2 -0.244746 0.387814 0.180585 21.00000 -1.50000
H15C 2 -0.275221 0.337927 0.135064 21.00000 -1.50000
AFIX 0
PART 2
C15A 1 -0.322130 0.439600 0.177530 -21.00000 0.11536 0.09956 =
0.12736 -0.00024 0.03257 -0.00361
AFIX 33
H15D 2 -0.432804 0.407776 0.182680 -21.00000 -1.50000
H15E 2 -0.277597 0.485007 0.201630 -21.00000 -1.50000
H15F 2 -0.251906 0.364240 0.171138 -21.00000 -1.50000
AFIX 0
PART 0
C16 1 -0.328375 0.534136 0.142551 11.00000 0.05229 0.10065 =
0.07291 -0.03047 0.01147 -0.02541
PART 1
AFIX 23
H16A 2 -0.380019 0.587583 0.163758 21.00000 -1.20000
H16B 2 -0.400971 0.537896 0.118066 21.00000 -1.20000
AFIX 23
PART 2
H16C 2 -0.407316 0.605457 0.148415 -21.00000 -1.20000
H16D 2 -0.370545 0.486253 0.118281 -21.00000 -1.20000
AFIX 0
PART 0
C17 1 -0.186487 0.562974 0.055318 11.00000 0.06593 0.12976 =
0.05446 -0.02625 -0.00621 -0.02647
AFIX 33
H17A 2 -0.293721 0.525228 0.061080 11.00000 -1.50000
H17B 2 -0.118634 0.495359 0.042761 11.00000 -1.50000
H17C 2 -0.200718 0.638273 0.036843 11.00000 -1.50000
AFIX 0
C18 1 0.263863 0.770858 0.192855 11.00000 0.03470 0.04258 =
0.02167 0.00276 0.00345 0.00203
C19 1 0.213511 0.884543 0.212794 11.00000 0.05469 0.04724 =
0.02468 0.00378 -0.00428 0.01693
AFIX 43
H19 2 0.161904 0.954097 0.197844 11.00000 -1.20000
AFIX 0
C20 1 0.237700 0.897049 0.253788 11.00000 0.04583 0.03047 =
0.02443 0.00158 -0.00054 0.01452
AFIX 43
H20 2 0.197831 0.973251 0.267159 11.00000 -1.20000
AFIX 0
C21 1 0.320266 0.799062 0.276109 11.00000 0.02523 0.02713 =
0.01649 0.00286 0.00057 -0.00494
C22 1 0.376700 0.686663 0.256031 11.00000 0.02470 0.02566 =
0.02142 0.00648 0.00322 0.00042
AFIX 43
H22 2 0.434883 0.619514 0.270562 11.00000 -1.20000
AFIX 0
C23 1 0.346868 0.674378 0.214807 11.00000 0.03054 0.02982 =
0.02393 -0.00107 0.00567 -0.00269
AFIX 43
H23 2 0.384427 0.597673 0.201282 11.00000 -1.20000
AFIX 0
C24 1 0.669213 0.628903 0.327375 11.00000 0.02004 0.01574 =
0.03281 -0.00234 -0.00683 -0.00370
C25 1 0.696519 0.601114 0.406358 11.00000 0.02151 0.01837 =
0.03140 -0.00161 0.00225 -0.00395
C26 1 0.327456 0.422389 0.320539 11.00000 0.02767 0.02014 =
0.02065 0.00311 0.00618 -0.00439
C27 1 0.200848 0.426516 0.291184 11.00000 0.03356 0.02540 =
0.03196 0.00283 0.00315 -0.01045
AFIX 43
H27 2 0.107205 0.479884 0.295419 11.00000 -1.20000
AFIX 0
C28 1 0.211110 0.353203 0.255929 11.00000 0.05853 0.04303 =
0.02679 0.00005 -0.00852 -0.02166
AFIX 43
H28 2 0.124884 0.357722 0.236055 11.00000 -1.20000
AFIX 0
C29 1 0.344319 0.274162 0.249381 11.00000 0.08042 0.03546 =
0.02781 -0.00311 0.00618 -0.01758
AFIX 43
H29 2 0.349623 0.223700 0.225221 11.00000 -1.20000
AFIX 0
C30 1 0.468855 0.268322 0.277632 11.00000 0.06967 0.02585 =
0.04249 -0.00259 0.02391 -0.00532
AFIX 43
H30 2 0.560652 0.212775 0.273505 11.00000 -1.20000
AFIX 0
C31 1 0.460476 0.345573 0.313157 11.00000 0.04247 0.02347 =
0.02862 0.00000 0.00555 -0.01097
AFIX 43
H31 2 0.549484 0.343926 0.332307 11.00000 -1.20000
AFIX 0
C32 1 0.306105 0.399151 0.404994 11.00000 0.02137 0.01851 =
0.01521 -0.00062 0.00460 0.00295
C33 1 0.188092 0.299836 0.399873 11.00000 0.03582 0.03537 =
0.02583 0.00546 -0.00118 -0.01144
AFIX 43
H33 2 0.121571 0.297202 0.375828 11.00000 -1.20000
AFIX 0
C34 1 0.167190 0.204007 0.429998 11.00000 0.03692 0.03508 =
0.03051 0.00512 0.00827 -0.01531
AFIX 43
H34 2 0.086714 0.136702 0.426569 11.00000 -1.20000
AFIX 0
C35 1 0.264747 0.208923 0.464509 11.00000 0.03568 0.02432 =
0.02767 0.00797 0.01053 0.00559
AFIX 43
H35 2 0.251015 0.144329 0.485009 11.00000 -1.20000
AFIX 0
C36 1 0.380824 0.304645 0.469908 11.00000 0.03001 0.03130 =
0.02224 0.00356 -0.00111 0.00401
AFIX 43
H36 2 0.447190 0.306358 0.493987 11.00000 -1.20000
AFIX 0
C37 1 0.401947 0.398982 0.440434 11.00000 0.02800 0.02367 =
0.02707 0.00369 0.00351 -0.00346
AFIX 43
H37 2 0.483530 0.465140 0.444407 11.00000 -1.20000
AFIX 0
C38 1 0.752867 0.987253 0.335718 11.00000 0.02089 0.02745 =
0.02575 0.00578 -0.00170 -0.00447
C39 1 0.740964 0.934271 0.296958 11.00000 0.02967 0.02644 =
0.02431 0.00360 0.00471 -0.00551
AFIX 43
H39 2 0.684936 0.852875 0.292472 11.00000 -1.20000
AFIX 0
C40 1 0.810121 0.999218 0.264863 11.00000 0.03663 0.03250 =
0.02789 0.00317 0.00664 -0.00207
AFIX 43
H40 2 0.799364 0.963072 0.238404 11.00000 -1.20000
AFIX 0
C41 1 0.893588 1.114751 0.270986 11.00000 0.04319 0.06184 =
0.03413 0.02268 0.00131 -0.01758
AFIX 43
H41 2 0.941616 1.158725 0.248912 11.00000 -1.20000
AFIX 0
C42 1 0.908028 1.167667 0.309494 11.00000 0.06543 0.05974 =
0.03869 0.01441 -0.01265 -0.04425
AFIX 43
H42 2 0.966642 1.247917 0.313894 11.00000 -1.20000
AFIX 0
C43 1 0.837109 1.103840 0.341738 11.00000 0.04633 0.03725 =
0.02757 0.00278 -0.00911 -0.01666
AFIX 43
H43 2 0.846849 1.140922 0.368091 11.00000 -1.20000
AFIX 0
C44 1 0.754607 0.957583 0.423083 11.00000 0.02405 0.02008 =
0.01812 0.00057 0.00228 -0.00513
C45 1 0.707586 1.061686 0.447197 11.00000 0.02501 0.03282 =
0.03729 -0.01296 0.00534 -0.00581
AFIX 43
H45 2 0.617820 1.116065 0.438903 11.00000 -1.20000
AFIX 0
C46 1 0.791249 1.087013 0.483530 11.00000 0.03721 0.04619 =
0.03307 -0.01239 0.00610 -0.01280
AFIX 43
H46 2 0.756255 1.156748 0.500498 11.00000 -1.20000
AFIX 0
C47 1 0.924946 1.011212 0.495032 11.00000 0.03197 0.04512 =
0.01995 -0.00220 -0.00174 -0.01752
AFIX 43
H47 2 0.982677 1.028777 0.519815 11.00000 -1.20000
AFIX 0
C48 1 0.974268 0.909974 0.470405 11.00000 0.02936 0.03459 =
0.02963 0.00862 -0.00392 -0.00695
AFIX 43
H48 2 1.067458 0.858383 0.477985 11.00000 -1.20000
AFIX 0
C49 1 0.889310 0.883227 0.434917 11.00000 0.01945 0.02270 =
0.02459 -0.00108 0.00569 -0.00551
AFIX 43
H49 2 0.923773 0.812485 0.418264 11.00000 -1.20000
AFIX 0
C50 1 0.458312 1.018932 0.377066 11.00000 0.02468 0.01805 =
0.02981 -0.00267 -0.00071 0.00024
AFIX 23
H50A 2 0.401249 1.008009 0.402808 11.00000 -1.20000
H50B 2 0.492702 1.112646 0.374897 11.00000 -1.20000
AFIX 0
C51 1 0.341742 0.984094 0.341598 11.00000 0.03683 0.02132 =
0.03042 -0.00234 -0.00545 0.00813
AFIX 23
H51A 2 0.377991 1.030467 0.317079 11.00000 -1.20000
H51B 2 0.230765 1.016594 0.347518 11.00000 -1.20000
AFIX 0
C52 1 0.127568 0.744055 0.345010 11.00000 0.02414 0.04157 =
0.03379 0.00864 0.00311 0.00020
AFIX 23
H52A 2 0.076850 0.809252 0.363135 11.00000 -1.20000
H52B 2 0.057309 0.737573 0.320174 11.00000 -1.20000
AFIX 0
C53 1 0.132032 0.609177 0.365932 11.00000 0.01614 0.04192 =
0.02662 -0.00143 0.00737 -0.00764
AFIX 23
H53A 2 0.049021 0.551352 0.352492 11.00000 -1.20000
H53B 2 0.099792 0.621363 0.394284 11.00000 -1.20000
AFIX 0
C54 1 0.072881 0.790333 0.026226 11.00000 0.07361 0.12545 =
0.03138 0.00444 -0.00853 0.00802
AFIX 33
H54A 2 0.033692 0.871194 0.039159 11.00000 -1.50000
H54B 2 -0.020212 0.742196 0.013972 11.00000 -1.50000
H54C 2 0.149708 0.813841 0.005234 11.00000 -1.50000
AFIX 0
C55 1 0.232037 0.558216 0.042778 11.00000 0.07003 0.08430 =
0.04949 -0.01832 0.01579 -0.00756
AFIX 33
H55A 2 0.276116 0.504402 0.065236 11.00000 -1.50000
H55B 2 0.318585 0.575560 0.023634 11.00000 -1.50000
H55C 2 0.142076 0.510465 0.028989 11.00000 -1.50000

HKLF 4

REM ljh84 in P2(1)
REM R1 = 0.0348 for 9293 Fo > 4sig(Fo) and 0.0392 for all 10027 data
REM 597 parameters refined using 23 restraints

END

;
_database_code_depnum_ccdc_archive 'CCDC 849753'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh102

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H60 B Cl N2 O2 P3 Re,2 C4 H8 O'
_chemical_formula_sum            'C63 H76 B Cl N2 O4 P3 Re'
_chemical_formula_weight         1250.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0578(8)
_cell_length_b                   15.8145(12)
_cell_length_c                   32.8027(16)
_cell_angle_alpha                84.193(5)
_cell_angle_beta                 89.183(5)
_cell_angle_gamma                89.699(6)
_cell_volume                     6222.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9471
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      62.35

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.297
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube with Enhance Ultra optics'
_diffrn_measurement_device_type  'Agilent Technologies Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            40658
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         62.431
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.822
_reflns_number_total             18503
_reflns_number_gt                13764
_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.

 Structure factors included contributions from the .fab file.

 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+37.8105P] 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         18503
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     2512
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      0.995
_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 0.18741(3) 0.95307(2) 0.64733(2) 0.02319(13) Uani 1 1 d . U . . .
B1 B 0.6244(13) 0.8872(12) 0.9291(4) 0.066(3) Uani 1 1 d . U . . .
N1 N 0.4963(8) 0.8856(6) 0.9199(3) 0.049(2) Uani 1 1 d . U . . .
N2 N 0.6837(8) 0.9048(6) 0.8853(3) 0.050(2) Uani 1 1 d . U . . .
C1 C 0.4122(10) 0.8685(9) 0.9473(4) 0.057(3) Uani 1 1 d . U . . .
C2 C 0.3073(10) 0.8825(9) 0.9279(4) 0.057(3) Uani 1 1 d . U . . .
C3 C 0.3278(9) 0.9094(7) 0.8868(3) 0.045(2) Uani 1 1 d . U . . .
C4 C 0.4466(9) 0.9111(7) 0.8820(3) 0.044(2) Uani 1 1 d . U . . .
C5 C 0.5135(9) 0.9296(7) 0.8470(3) 0.042(2) Uani 1 1 d . U . . .
C6 C 0.6294(9) 0.9242(7) 0.8483(3) 0.044(2) Uani 1 1 d . U . . .
C7 C 0.7093(10) 0.9374(8) 0.8160(3) 0.050(3) Uani 1 1 d . U . . .
C8 C 0.8111(10) 0.9250(9) 0.8349(4) 0.060(3) Uani 1 1 d . U . . .
C9 C 0.7916(10) 0.9071(8) 0.8769(4) 0.054(3) Uani 1 1 d . U . . .
C10 C 0.4290(13) 0.8416(11) 0.9919(4) 0.079(4) Uani 1 1 d . U . . .
H10A H 0.3567 0.8328 1.0057 0.119 Uiso 1 1 calc R U . . .
H10B H 0.4716 0.7884 0.9950 0.119 Uiso 1 1 calc R U . . .
H10C H 0.4696 0.8858 1.0042 0.119 Uiso 1 1 calc R U . . .
C11 C 0.1967(11) 0.8714(10) 0.9484(4) 0.068(3) Uani 1 1 d . U . . .
H11A H 0.2040 0.8301 0.9730 0.081 Uiso 1 1 calc R U . . .
H11B H 0.1452 0.8469 0.9296 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1462(11) 0.9533(11) 0.9613(4) 0.076(4) Uani 1 1 d . U . . .
H12A H 0.0738 0.9411 0.9746 0.115 Uiso 1 1 calc R U . . .
H12B H 0.1955 0.9774 0.9806 0.115 Uiso 1 1 calc R U . . .
H12C H 0.1366 0.9942 0.9371 0.115 Uiso 1 1 calc R U . . .
C13 C 0.2390(10) 0.9310(9) 0.8564(4) 0.057(3) Uani 1 1 d . U . . .
H13A H 0.2727 0.9484 0.8296 0.085 Uiso 1 1 calc R U . . .
H13B H 0.1921 0.8812 0.8546 0.085 Uiso 1 1 calc R U . . .
H13C H 0.1937 0.9778 0.8651 0.085 Uiso 1 1 calc R U . . .
C14 C 0.6923(10) 0.9559(8) 0.7712(3) 0.053(3) Uani 1 1 d . U . . .
H14A H 0.6128 0.9619 0.7658 0.079 Uiso 1 1 calc R U . . .
H14B H 0.7302 1.0088 0.7613 0.079 Uiso 1 1 calc R U . . .
H14C H 0.7226 0.9091 0.7570 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9256(11) 0.9343(10) 0.8142(4) 0.073(4) Uani 1 1 d . U . . .
H15A H 0.9771 0.8930 0.8287 0.088 Uiso 1 1 calc R U . . .
H15B H 0.9198 0.9198 0.7856 0.088 Uiso 1 1 calc R U . . .
C16 C 0.9735(12) 1.0218(11) 0.8136(4) 0.081(4) Uani 1 1 d . U . . .
H16A H 1.0464 1.0234 0.8000 0.122 Uiso 1 1 calc R U . . .
H16B H 0.9240 1.0630 0.7987 0.122 Uiso 1 1 calc R U . . .
H16C H 0.9813 1.0362 0.8418 0.122 Uiso 1 1 calc R U . . .
C17 C 0.8797(11) 0.8929(11) 0.9089(4) 0.073(4) Uani 1 1 d . U . . .
H17A H 0.9531 0.8976 0.8956 0.109 Uiso 1 1 calc R U . . .
H17B H 0.8723 0.9358 0.9283 0.109 Uiso 1 1 calc R U . . .
H17C H 0.8713 0.8361 0.9235 0.109 Uiso 1 1 calc R U . . .
C18 C 0.4571(9) 0.9575(7) 0.8080(3) 0.040(2) Uani 1 1 d . U . . .
C19 C 0.4197(9) 0.8988(7) 0.7827(3) 0.042(2) Uani 1 1 d . U . . .
H19 H 0.4354 0.8402 0.7895 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3594(8) 0.9241(6) 0.7475(3) 0.035(2) Uani 1 1 d . U . . .
H20 H 0.3342 0.8828 0.7307 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3365(8) 1.0089(6) 0.7371(3) 0.0297(18) Uani 1 1 d . U . . .
C22 C 0.3759(9) 1.0681(6) 0.7623(3) 0.038(2) Uani 1 1 d . U . . .
H22 H 0.3630 1.1269 0.7550 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4326(9) 1.0428(7) 0.7973(3) 0.043(2) Uani 1 1 d . U . . .
H23 H 0.4555 1.0841 0.8145 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6630(13) 0.7964(11) 0.9505(5) 0.093(5) Uani 1 1 d . U . . .
H24A H 0.7425 0.7977 0.9561 0.139 Uiso 1 1 calc R U . . .
H24B H 0.6216 0.7833 0.9762 0.139 Uiso 1 1 calc R U . . .
H24C H 0.6485 0.7526 0.9321 0.139 Uiso 1 1 calc R U . . .
C25 C 0.6479(14) 0.9638(12) 0.9554(5) 0.091(4) Uani 1 1 d . U . . .
H25A H 0.7273 0.9656 0.9613 0.136 Uiso 1 1 calc R U . . .
H25B H 0.6257 1.0173 0.9399 0.136 Uiso 1 1 calc R U . . .
H25C H 0.6054 0.9559 0.9812 0.136 Uiso 1 1 calc R U . . .
P1 P 0.01922(19) 1.03949(14) 0.65358(7) 0.0270(5) Uani 1 1 d . U . . .
P2 P 0.25908(19) 1.04438(14) 0.69081(7) 0.0268(5) Uani 1 1 d . U . . .
P3 P 0.27522(18) 1.05689(13) 0.59472(7) 0.0229(5) Uani 1 1 d . U . . .
C26 C -0.1172(8) 0.9896(6) 0.6580(3) 0.0291(18) Uani 1 1 d . U . . .
C27 C -0.1300(9) 0.9056(7) 0.6496(4) 0.047(3) Uani 1 1 d . U . . .
H27 H -0.0671 0.8723 0.6436 0.056 Uiso 1 1 calc R U . . .
C28 C -0.2369(10) 0.8708(8) 0.6501(4) 0.059(3) Uani 1 1 d . U . . .
H28 H -0.2461 0.8141 0.6436 0.071 Uiso 1 1 calc R U . . .
C29 C -0.3278(10) 0.9169(8) 0.6597(4) 0.055(3) Uani 1 1 d . U . . .
H29 H -0.3998 0.8927 0.6593 0.066 Uiso 1 1 calc R U . . .
C30 C -0.3147(9) 0.9988(8) 0.6699(3) 0.047(2) Uani 1 1 d . U . . .
H30 H -0.3772 1.0303 0.6779 0.057 Uiso 1 1 calc R U . . .
C31 C -0.2110(8) 1.0344(7) 0.6686(3) 0.039(2) Uani 1 1 d . U . . .
H31 H -0.2031 1.0912 0.6751 0.047 Uiso 1 1 calc R U . . .
C32 C -0.0143(7) 1.1293(5) 0.6158(3) 0.0271(17) Uani 1 1 d . U . . .
C33 C -0.0645(8) 1.1111(6) 0.5798(3) 0.033(2) Uani 1 1 d . U . . .
H33C H -0.0831 1.0541 0.5761 0.040 Uiso 1 1 calc R U . . .
C34 C -0.0875(8) 1.1753(6) 0.5492(3) 0.038(2) Uani 1 1 d . U . . .
H34 H -0.1236 1.1625 0.5250 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0585(9) 1.2573(7) 0.5537(3) 0.043(2) Uani 1 1 d . U . . .
H35 H -0.0739 1.3011 0.5325 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0069(9) 1.2767(7) 0.5888(3) 0.041(2) Uani 1 1 d . U . . .
H36 H 0.0132 1.3338 0.5916 0.050 Uiso 1 1 calc R U . . .
C37 C 0.0159(8) 1.2130(6) 0.6203(3) 0.033(2) Uani 1 1 d . U . . .
H37 H 0.0515 1.2264 0.6445 0.039 Uiso 1 1 calc R U . . .
C38 C 0.0343(8) 1.0865(6) 0.7028(3) 0.0312(19) Uani 1 1 d . U . . .
H38A H -0.0177 1.1351 0.7033 0.037 Uiso 1 1 calc R U . . .
H38B H 0.0133 1.0435 0.7256 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1527(8) 1.1175(6) 0.7097(3) 0.0306(19) Uani 1 1 d . U . . .
H39A H 0.1633 1.1214 0.7393 0.037 Uiso 1 1 calc R U . . .
H39B H 0.1626 1.1750 0.6952 0.037 Uiso 1 1 calc R U . . .
C40 C 0.3592(8) 1.1172(6) 0.6637(3) 0.0288(19) Uani 1 1 d . U . . .
H40A H 0.3721 1.1662 0.6796 0.035 Uiso 1 1 calc R U . . .
H40B H 0.4308 1.0876 0.6604 0.035 Uiso 1 1 calc R U . . .
C41 C 0.3118(8) 1.1483(6) 0.6213(3) 0.0277(18) Uani 1 1 d . U . . .
H41A H 0.3677 1.1832 0.6049 0.033 Uiso 1 1 calc R U . . .
H41B H 0.2453 1.1840 0.6247 0.033 Uiso 1 1 calc R U . . .
C42 C 0.4072(7) 1.0190(5) 0.5747(3) 0.0265(17) Uani 1 1 d . U . . .
C43 C 0.4088(9) 0.9429(6) 0.5586(3) 0.035(2) Uani 1 1 d . U . . .
H43 H 0.3423 0.9111 0.5580 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5060(9) 0.9115(7) 0.5430(3) 0.041(2) Uani 1 1 d . U . . .
H44 H 0.5054 0.8586 0.5316 0.049 Uiso 1 1 calc R U . . .
C45 C 0.6034(9) 0.9555(7) 0.5439(3) 0.041(2) Uani 1 1 d . U . . .
H45 H 0.6697 0.9327 0.5334 0.049 Uiso 1 1 calc R U . . .
C46 C 0.6053(9) 1.0336(7) 0.5600(3) 0.044(2) Uani 1 1 d . U . . .
H46 H 0.6722 1.0648 0.5606 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5068(8) 1.0643(7) 0.5750(3) 0.039(2) Uani 1 1 d . U . . .
H47 H 0.5066 1.1178 0.5859 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2079(7) 1.1026(5) 0.5477(3) 0.0254(17) Uani 1 1 d . U . . .
C49 C 0.1542(7) 1.0485(6) 0.5237(3) 0.0296(19) Uani 1 1 d . U . . .
H49 H 0.1503 0.9894 0.5322 0.036 Uiso 1 1 calc R U . . .
C50 C 0.1058(8) 1.0821(6) 0.4868(3) 0.0318(19) Uani 1 1 d . U . . .
H50 H 0.0676 1.0455 0.4706 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1132(8) 1.1679(6) 0.4738(3) 0.0312(19) Uani 1 1 d . U . . .
H51 H 0.0824 1.1900 0.4485 0.037 Uiso 1 1 calc R U . . .
C52 C 0.1658(8) 1.2210(6) 0.4983(3) 0.0310(19) Uani 1 1 d . U . . .
H52 H 0.1690 1.2803 0.4901 0.037 Uiso 1 1 calc R U . . .
C53 C 0.2137(8) 1.1884(6) 0.5345(3) 0.0303(19) Uani 1 1 d . U . . .
H53 H 0.2513 1.2255 0.5507 0.036 Uiso 1 1 calc R U . . .
C54 C 0.1260(7) 0.8801(6) 0.6918(3) 0.0273(18) Uani 1 1 d . U . . .
O1 O 0.0925(7) 0.8343(5) 0.7197(2) 0.053(2) Uani 1 1 d . U . . .
C55 C 0.3196(7) 0.8842(5) 0.6495(3) 0.0276(18) Uani 1 1 d . U . . .
O2 O 0.3985(6) 0.8407(4) 0.6530(2) 0.0405(16) Uani 1 1 d . U . . .
Cl1 Cl 0.10684(18) 0.87199(13) 0.59292(7) 0.0305(5) Uani 1 1 d . U . . .
Re2 Re 0.27161(3) 0.45218(2) 0.64411(2) 0.02525(13) Uani 1 1 d . U . . .
B2 B -0.0986(16) 0.2441(12) 0.9088(5) 0.075(3) Uani 1 1 d . U . . .
N3 N 0.0016(10) 0.3062(7) 0.9147(3) 0.066(3) Uani 1 1 d . U . . .
N4 N -0.1224(10) 0.2513(7) 0.8616(3) 0.063(3) Uani 1 1 d . U . . .
C56 C 0.0479(14) 0.3224(10) 0.9497(4) 0.075(4) Uani 1 1 d . U . . .
C57 C 0.1302(14) 0.3845(10) 0.9424(4) 0.076(4) Uani 1 1 d . U . . .
C58 C 0.1323(12) 0.4089(8) 0.9007(4) 0.061(3) Uani 1 1 d . U . . .
C59 C 0.0525(11) 0.3589(8) 0.8828(4) 0.056(3) Uani 1 1 d . U . . .
C60 C 0.0207(11) 0.3547(7) 0.8415(3) 0.052(3) Uani 1 1 d . U . . .
C61 C -0.0613(11) 0.3014(8) 0.8313(4) 0.057(3) Uani 1 1 d . U . . .
C62 C -0.1024(12) 0.2853(8) 0.7919(4) 0.063(3) Uani 1 1 d . U . . .
C63 C -0.1888(14) 0.2309(9) 0.7997(5) 0.076(4) Uani 1 1 d . U . . .
C64 C -0.1991(14) 0.2117(10) 0.8427(5) 0.076(4) Uani 1 1 d . U . . .
C65 C 0.0191(16) 0.2800(12) 0.9914(5) 0.101(6) Uani 1 1 d . U . . .
H65A H 0.0651 0.3035 1.0119 0.152 Uiso 1 1 calc R U . . .
H65B H -0.0593 0.2901 0.9975 0.152 Uiso 1 1 calc R U . . .
H65C H 0.0328 0.2188 0.9920 0.152 Uiso 1 1 calc R U . . .
C66 C 0.2051(18) 0.4154(12) 0.9741(5) 0.103(5) Uani 1 1 d . U . . .
H66A H 0.2772 0.4331 0.9612 0.123 Uiso 1 1 calc R U . . .
H66B H 0.2190 0.3688 0.9959 0.123 Uiso 1 1 calc R U . . .
C67 C 0.151(3) 0.4899(19) 0.9924(9) 0.181(11) Uani 1 1 d . U . . .
H67A H 0.2004 0.5098 1.0130 0.271 Uiso 1 1 calc R U . . .
H67B H 0.1385 0.5361 0.9707 0.271 Uiso 1 1 calc R U . . .
H67C H 0.0804 0.4720 1.0054 0.271 Uiso 1 1 calc R U . . .
C68 C 0.2074(13) 0.4775(9) 0.8807(4) 0.073(4) Uani 1 1 d . U . . .
H68A H 0.1951 0.4842 0.8511 0.110 Uiso 1 1 calc R U . . .
H68B H 0.1910 0.5313 0.8920 0.110 Uiso 1 1 calc R U . . .
H68C H 0.2849 0.4616 0.8860 0.110 Uiso 1 1 calc R U . . .
C69 C -0.0615(14) 0.3176(8) 0.7501(4) 0.070(4) Uani 1 1 d . U . . .
H69A H 0.0013 0.3558 0.7523 0.105 Uiso 1 1 calc R U . . .
H69B H -0.0377 0.2695 0.7354 0.105 Uiso 1 1 calc R U . . .
H69C H -0.1213 0.3485 0.7350 0.105 Uiso 1 1 calc R U . . .
C70 C -0.2620(16) 0.1930(12) 0.7688(5) 0.097(5) Uani 1 1 d . U . . .
H70A H -0.2171 0.1854 0.7439 0.116 Uiso 1 1 calc R U . . .
H70B H -0.2872 0.1362 0.7806 0.116 Uiso 1 1 calc R U . . .
C71 C -0.3630(18) 0.2469(14) 0.7564(6) 0.111(6) Uani 1 1 d . U . . .
H71A H -0.4062 0.2190 0.7366 0.167 Uiso 1 1 calc R U . . .
H71B H -0.4091 0.2537 0.7808 0.167 Uiso 1 1 calc R U . . .
H71C H -0.3390 0.3029 0.7440 0.167 Uiso 1 1 calc R U . . .
C72 C -0.2822(14) 0.1492(11) 0.8639(5) 0.089(5) Uani 1 1 d . U . . .
H72A H -0.3306 0.1283 0.8434 0.133 Uiso 1 1 calc R U . . .
H72B H -0.2424 0.1013 0.8784 0.133 Uiso 1 1 calc R U . . .
H72C H -0.3271 0.1778 0.8836 0.133 Uiso 1 1 calc R U . . .
C73 C 0.0855(10) 0.4059(7) 0.8091(3) 0.046(2) Uani 1 1 d . U . . .
C74 C 0.1907(10) 0.3827(7) 0.7986(3) 0.048(3) Uani 1 1 d . U . . .
H74 H 0.2248 0.3350 0.8134 0.057 Uiso 1 1 calc R U . . .
C75 C 0.2486(9) 0.4281(6) 0.7666(3) 0.039(2) Uani 1 1 d . U . . .
H75 H 0.3221 0.4117 0.7600 0.047 Uiso 1 1 calc R U . . .
C76 C 0.1982(8) 0.4984(6) 0.7438(3) 0.035(2) Uani 1 1 d . U . . .
C77 C 0.0920(9) 0.5227(7) 0.7557(3) 0.044(2) Uani 1 1 d . U . . .
H77 H 0.0571 0.5704 0.7412 0.053 Uiso 1 1 calc R U . . .
C78 C 0.0372(10) 0.4784(7) 0.7883(3) 0.047(3) Uani 1 1 d . U . . .
H78 H -0.0338 0.4971 0.7967 0.056 Uiso 1 1 calc R U . . .
C79 C -0.0646(17) 0.1485(11) 0.9238(5) 0.101(5) Uani 1 1 d . U . . .
H79A H -0.0496 0.1435 0.9533 0.152 Uiso 1 1 calc R U . . .
H79B H -0.1255 0.1104 0.9186 0.152 Uiso 1 1 calc R U . . .
H79C H 0.0021 0.1328 0.9089 0.152 Uiso 1 1 calc R U . . .
C80 C -0.2073(15) 0.2793(12) 0.9337(5) 0.098(5) Uani 1 1 d . U . . .
H80A H -0.1922 0.2748 0.9631 0.147 Uiso 1 1 calc R U . . .
H80B H -0.2215 0.3389 0.9238 0.147 Uiso 1 1 calc R U . . .
H80C H -0.2724 0.2451 0.9289 0.147 Uiso 1 1 calc R U . . .
P4 P 0.46850(18) 0.48548(13) 0.64429(7) 0.0250(5) Uani 1 1 d . U . . .
P5 P 0.2645(2) 0.54030(14) 0.69596(7) 0.0290(5) Uani 1 1 d . U . . .
P6 P 0.21442(19) 0.58539(14) 0.60251(7) 0.0266(5) Uani 1 1 d . U . . .
C81 C 0.5730(8) 0.4009(5) 0.6420(3) 0.0283(18) Uani 1 1 d . U . . .
C82 C 0.6849(8) 0.4207(6) 0.6435(3) 0.038(2) Uani 1 1 d . U . . .
H82 H 0.7069 0.4779 0.6450 0.045 Uiso 1 1 calc R U . . .
C83 C 0.7651(9) 0.3572(6) 0.6426(4) 0.044(2) Uani 1 1 d . U . . .
H83 H 0.8416 0.3710 0.6434 0.053 Uiso 1 1 calc R U . . .
C84 C 0.7330(8) 0.2747(6) 0.6406(3) 0.038(2) Uani 1 1 d . U . . .
H84 H 0.7875 0.2312 0.6405 0.046 Uiso 1 1 calc R U . . .
C85 C 0.6214(8) 0.2542(6) 0.6387(3) 0.035(2) Uani 1 1 d . U . . .
H85 H 0.5999 0.1970 0.6370 0.042 Uiso 1 1 calc R U . . .
C86 C 0.5417(8) 0.3172(6) 0.6393(3) 0.0305(19) Uani 1 1 d . U . . .
H86 H 0.4654 0.3033 0.6379 0.037 Uiso 1 1 calc R U . . .
C87 C 0.5212(7) 0.5682(5) 0.6064(3) 0.0258(17) Uani 1 1 d . U . . .
C88 C 0.5546(8) 0.6472(6) 0.6155(3) 0.034(2) Uani 1 1 d . U . . .
H88 H 0.5542 0.6606 0.6431 0.040 Uiso 1 1 calc R U . . .
C89 C 0.5891(8) 0.7075(6) 0.5838(3) 0.036(2) Uani 1 1 d . U . . .
H89 H 0.6112 0.7623 0.5900 0.044 Uiso 1 1 calc R U . . .
C90 C 0.5914(8) 0.6889(6) 0.5446(3) 0.037(2) Uani 1 1 d . U . . .
H90 H 0.6156 0.7304 0.5234 0.045 Uiso 1 1 calc R U . . .
C91 C 0.5586(8) 0.6090(6) 0.5350(3) 0.038(2) Uani 1 1 d . U . . .
H91 H 0.5614 0.5959 0.5074 0.046 Uiso 1 1 calc R U . . .
C92 C 0.5217(7) 0.5484(6) 0.5658(3) 0.0310(19) Uani 1 1 d . U . . .
H92 H 0.4973 0.4944 0.5594 0.037 Uiso 1 1 calc R U . . .
C93 C 0.4973(7) 0.5192(6) 0.6950(3) 0.0305(19) Uani 1 1 d . U . . .
H93A H 0.5051 0.4683 0.7150 0.037 Uiso 1 1 calc R U . . .
H93B H 0.5687 0.5501 0.6938 0.037 Uiso 1 1 calc R U . . .
C94 C 0.4065(8) 0.5763(6) 0.7100(3) 0.0296(19) Uani 1 1 d . U . . .
H94A H 0.4185 0.6354 0.6977 0.036 Uiso 1 1 calc R U . . .
H94B H 0.4106 0.5758 0.7402 0.036 Uiso 1 1 calc R U . . .
C95 C 0.1919(8) 0.6395(6) 0.6793(3) 0.033(2) Uani 1 1 d . U . . .
H95A H 0.1108 0.6298 0.6800 0.040 Uiso 1 1 calc R U . . .
H95B H 0.2084 0.6829 0.6981 0.040 Uiso 1 1 calc R U . . .
C96 C 0.2289(7) 0.6711(5) 0.6361(3) 0.0252(17) Uani 1 1 d . U . . .
H96A H 0.3073 0.6895 0.6362 0.030 Uiso 1 1 calc R U . . .
H96B H 0.1831 0.7206 0.6257 0.030 Uiso 1 1 calc R U . . .
C97 C 0.2686(8) 0.6292(6) 0.5525(3) 0.0311(19) Uani 1 1 d . U . . .
C98 C 0.2942(8) 0.7155(6) 0.5443(3) 0.0309(19) Uani 1 1 d . U . . .
H98 H 0.2881 0.7515 0.5657 0.037 Uiso 1 1 calc R U . . .
C99 C 0.3284(8) 0.7495(6) 0.5056(3) 0.036(2) Uani 1 1 d . U . . .
H99 H 0.3446 0.8083 0.5004 0.043 Uiso 1 1 calc R U . . .
C100 C 0.3386(8) 0.6956(7) 0.4744(3) 0.039(2) Uani 1 1 d . U . . .
H100 H 0.3632 0.7175 0.4478 0.047 Uiso 1 1 calc R U . . .
C101 C 0.3128(8) 0.6106(7) 0.4824(3) 0.038(2) Uani 1 1 d . U . . .
H101 H 0.3185 0.5745 0.4610 0.046 Uiso 1 1 calc R U . . .
C102 C 0.2794(8) 0.5778(6) 0.5204(3) 0.0323(19) Uani 1 1 d . U . . .
H102 H 0.2631 0.5189 0.5253 0.039 Uiso 1 1 calc R U . . .
C103 C 0.0672(8) 0.5839(6) 0.5906(3) 0.0318(19) Uani 1 1 d . U . . .
C104 C 0.0305(8) 0.5175(6) 0.5686(3) 0.037(2) Uani 1 1 d . U . . .
H104 H 0.0822 0.4769 0.5602 0.044 Uiso 1 1 calc R U . . .
C105 C -0.0804(8) 0.5111(7) 0.5590(4) 0.043(2) Uani 1 1 d . U . . .
H105 H -0.1040 0.4669 0.5437 0.052 Uiso 1 1 calc R U . . .
C106 C -0.1573(9) 0.5688(6) 0.5718(4) 0.045(2) Uani 1 1 d . U . . .
H106 H -0.2333 0.5645 0.5650 0.054 Uiso 1 1 calc R U . . .
C107 C -0.1220(9) 0.6329(7) 0.5944(4) 0.045(2) Uani 1 1 d . U . . .
H107 H -0.1745 0.6713 0.6042 0.054 Uiso 1 1 calc R U . . .
C108 C -0.0100(8) 0.6411(6) 0.6028(3) 0.036(2) Uani 1 1 d . U . . .
H108 H 0.0136 0.6869 0.6171 0.043 Uiso 1 1 calc R U . . .
C109 C 0.3017(7) 0.3530(5) 0.6819(3) 0.0288(19) Uani 1 1 d . U . . .
O3 O 0.3113(7) 0.2963(4) 0.7057(2) 0.0447(18) Uani 1 1 d . U . . .
C110 C 0.1133(7) 0.4328(6) 0.6532(2) 0.0241(18) Uani 1 1 d . U . . .
O4 O 0.0265(6) 0.4136(5) 0.6646(2) 0.0472(19) Uani 1 1 d . U . . .
Cl2 Cl 0.29772(19) 0.37754(13) 0.58087(7) 0.0331(5) Uani 1 1 d . U . . .
O5 O 0.7064(10) 0.6617(8) 0.7054(4) 0.105(3) Uani 1 1 d D U . . .
C111 C 0.8177(15) 0.6364(14) 0.7097(7) 0.130(6) Uani 1 1 d D U . . .
H11C H 0.8596 0.6512 0.6838 0.155 Uiso 1 1 calc R U . . .
H11D H 0.8230 0.5743 0.7170 0.155 Uiso 1 1 calc R U . . .
C112 C 0.8637(15) 0.6838(14) 0.7436(7) 0.125(6) Uani 1 1 d D U . . .
H11E H 0.8813 0.6437 0.7678 0.150 Uiso 1 1 calc R U . . .
H11F H 0.9321 0.7145 0.7342 0.150 Uiso 1 1 calc R U . . .
C113 C 0.7800(15) 0.7417(13) 0.7535(7) 0.120(6) Uani 1 1 d D U . . .
H11G H 0.7985 0.7999 0.7414 0.144 Uiso 1 1 calc R U . . .
H11H H 0.7733 0.7421 0.7836 0.144 Uiso 1 1 calc R U . . .
C114 C 0.6701(14) 0.7124(12) 0.7359(6) 0.108(5) Uani 1 1 d D U . . .
H11I H 0.6253 0.6789 0.7573 0.129 Uiso 1 1 calc R U . . .
H11J H 0.6257 0.7614 0.7241 0.129 Uiso 1 1 calc R U . . .
O6 O 0.3453(16) 1.2127(11) 0.8502(5) 0.146(5) Uani 1 1 d D U . . .
C115 C 0.268(2) 1.1729(18) 0.8788(7) 0.167(8) Uani 1 1 d D U . . .
H11K H 0.2488 1.1153 0.8717 0.201 Uiso 1 1 calc R U . . .
H11L H 0.1986 1.2070 0.8794 0.201 Uiso 1 1 calc R U . . .
C116 C 0.325(3) 1.168(2) 0.9200(6) 0.192(10) Uani 1 1 d D U . . .
H11M H 0.2742 1.1866 0.9413 0.231 Uiso 1 1 calc R U . . .
H11N H 0.3487 1.1087 0.9285 0.231 Uiso 1 1 calc R U . . .
C117 C 0.418(3) 1.221(2) 0.9153(6) 0.217(11) Uani 1 1 d D U . . .
H11O H 0.4867 1.1883 0.9215 0.261 Uiso 1 1 calc R U . . .
H11P H 0.4121 1.2663 0.9341 0.261 Uiso 1 1 calc R U . . .
C118 C 0.420(3) 1.2604(19) 0.8710(7) 0.187(10) Uani 1 1 d D U . . .
H11Q H 0.3971 1.3208 0.8692 0.225 Uiso 1 1 calc R U . . .
H11R H 0.4959 1.2571 0.8591 0.225 Uiso 1 1 calc R U . . .
O7 O -0.420(3) 0.455(3) 0.8112(16) 0.388(19) Uani 1 1 d D U . . .
C119 C -0.317(5) 0.483(4) 0.7927(11) 0.39(2) Uani 1 1 d D U . . .
H11S H -0.3278 0.5290 0.7705 0.473 Uiso 1 1 calc R U . . .
H11T H -0.2774 0.4349 0.7813 0.473 Uiso 1 1 calc R U . . .
C120 C -0.251(4) 0.514(4) 0.828(2) 0.39(2) Uani 1 1 d D U . . .
H12D H -0.1705 0.5071 0.8242 0.472 Uiso 1 1 calc R U . . .
H12E H -0.2675 0.5749 0.8310 0.472 Uiso 1 1 calc R U . . .
C121 C -0.288(5) 0.463(5) 0.8633(14) 0.40(2) Uani 1 1 d D U . . .
H12F H -0.3041 0.4984 0.8860 0.486 Uiso 1 1 calc R U . . .
H12G H -0.2310 0.4205 0.8723 0.486 Uiso 1 1 calc R U . . .
C122 C -0.395(5) 0.418(4) 0.8514(16) 0.40(2) Uani 1 1 d D U . . .
H12H H -0.3827 0.3564 0.8517 0.480 Uiso 1 1 calc R U . . .
H12I H -0.4565 0.4283 0.8708 0.480 Uiso 1 1 calc R U . . .
O8 O 0.489(4) 0.666(5) 0.858(4) 0.61(3) Uani 1 1 d D U . . .
C123 C 0.403(11) 0.657(6) 0.8880(13) 0.61(3) Uani 1 1 d D U . . .
H12J H 0.4195 0.6905 0.9112 0.737 Uiso 1 1 calc R U . . .
H12K H 0.3926 0.5970 0.8985 0.737 Uiso 1 1 calc R U . . .
C124 C 0.298(6) 0.693(6) 0.865(4) 0.61(3) Uani 1 1 d D U . . .
H12L H 0.2313 0.6600 0.8755 0.727 Uiso 1 1 calc R U . . .
H12M H 0.2857 0.7531 0.8698 0.727 Uiso 1 1 calc R U . . .
C125 C 0.316(9) 0.684(6) 0.823(3) 0.59(3) Uani 1 1 d D U . . .
H12N H 0.2948 0.7374 0.8065 0.705 Uiso 1 1 calc R U . . .
H12O H 0.2724 0.6369 0.8147 0.705 Uiso 1 1 calc R U . . .
C126 C 0.442(10) 0.667(6) 0.818(2) 0.59(3) Uani 1 1 d D U . . .
H12P H 0.4536 0.6116 0.8074 0.713 Uiso 1 1 calc R U . . .
H12Q H 0.4760 0.7120 0.7992 0.713 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 P1 2.457(2) . ?
Re1 P2 2.309(2) . ?
Re1 P3 2.488(2) . ?
Re1 C54 1.908(9) . ?
Re1 C55 1.925(9) . ?
Re1 Cl1 2.510(2) . ?
B1 N1 1.578(18) . ?
B1 N2 1.594(17) . ?
B1 C24 1.60(2) . ?
B1 C25 1.59(2) . ?
N1 C1 1.356(14) . ?
N1 C4 1.410(14) . ?
N2 C6 1.395(14) . ?
N2 C9 1.326(15) . ?
C1 C2 1.431(18) . ?
C1 C10 1.498(17) . ?
C2 C3 1.389(16) . ?
C2 C11 1.489(17) . ?
C3 C4 1.439(16) . ?
C3 C13 1.488(16) . ?
C4 C5 1.399(15) . ?
C5 C6 1.400(16) . ?
C5 C18 1.484(15) . ?
C6 C7 1.422(15) . ?
C7 C8 1.388(17) . ?
C7 C14 1.484(16) . ?
C8 C9 1.394(17) . ?
C8 C15 1.532(18) . ?
C9 C17 1.504(17) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.52(2) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.50(2) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.387(16) . ?
C18 C23 1.390(15) . ?
C19 H19 0.950 . ?
C19 C20 1.398(14) . ?
C20 H20 0.950 . ?
C20 C21 1.378(13) . ?
C21 C22 1.398(14) . ?
C21 P2 1.832(9) . ?
C22 H22 0.950 . ?
C22 C23 1.368(15) . ?
C23 H23 0.950 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
P1 C26 1.826(10) . ?
P1 C32 1.835(9) . ?
P1 C38 1.856(10) . ?
P2 C39 1.863(9) . ?
P2 C40 1.831(9) . ?
P3 C41 1.821(9) . ?
P3 C42 1.834(9) . ?
P3 C48 1.833(9) . ?
C26 C27 1.393(14) . ?
C26 C31 1.390(13) . ?
C27 H27 0.950 . ?
C27 C28 1.404(15) . ?
C28 H28 0.950 . ?
C28 C29 1.364(17) . ?
C29 H29 0.950 . ?
C29 C30 1.381(18) . ?
C30 H30 0.950 . ?
C30 C31 1.372(15) . ?
C31 H31 0.950 . ?
C32 C33 1.393(14) . ?
C32 C37 1.397(13) . ?
C33 H33C 0.950 . ?
C33 C34 1.383(14) . ?
C34 H34 0.950 . ?
C34 C35 1.367(15) . ?
C35 H35 0.950 . ?
C35 C36 1.379(17) . ?
C36 H36 0.950 . ?
C36 C37 1.398(14) . ?
C37 H37 0.950 . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.538(13) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.545(13) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 C43 1.362(14) . ?
C42 C47 1.403(14) . ?
C43 H43 0.950 . ?
C43 C44 1.382(14) . ?
C44 H44 0.950 . ?
C44 C45 1.370(16) . ?
C45 H45 0.950 . ?
C45 C46 1.392(16) . ?
C46 H46 0.950 . ?
C46 C47 1.384(14) . ?
C47 H47 0.950 . ?
C48 C49 1.388(13) . ?
C48 C53 1.384(13) . ?
C49 H49 0.950 . ?
C49 C50 1.406(14) . ?
C50 H50 0.950 . ?
C50 C51 1.383(13) . ?
C51 H51 0.950 . ?
C51 C52 1.381(14) . ?
C52 H52 0.950 . ?
C52 C53 1.380(13) . ?
C53 H53 0.950 . ?
C54 O1 1.177(11) . ?
C55 O2 1.170(11) . ?
Re2 P4 2.435(2) . ?
Re2 P5 2.306(2) . ?
Re2 P6 2.491(2) . ?
Re2 C109 1.933(9) . ?
Re2 C110 1.949(8) . ?
Re2 Cl2 2.504(2) . ?
B2 N3 1.59(2) . ?
B2 N4 1.57(2) . ?
B2 C79 1.60(3) . ?
B2 C80 1.66(3) . ?
N3 C56 1.334(19) . ?
N3 C59 1.407(14) . ?
N4 C61 1.409(14) . ?
N4 C64 1.315(19) . ?
C56 C57 1.40(2) . ?
C56 C65 1.495(18) . ?
C57 C58 1.382(19) . ?
C57 C66 1.51(2) . ?
C58 C59 1.42(2) . ?
C58 C68 1.509(18) . ?
C59 C60 1.420(18) . ?
C60 C61 1.370(18) . ?
C60 C73 1.483(15) . ?
C61 C62 1.435(19) . ?
C62 C63 1.36(2) . ?
C62 C69 1.494(17) . ?
C63 C64 1.42(2) . ?
C63 C70 1.52(2) . ?
C64 C72 1.521(19) . ?
C65 H65A 0.980 . ?
C65 H65B 0.980 . ?
C65 H65C 0.980 . ?
C66 H66A 0.990 . ?
C66 H66B 0.990 . ?
C66 C67 1.51(3) . ?
C67 H67A 0.980 . ?
C67 H67B 0.980 . ?
C67 H67C 0.980 . ?
C68 H68A 0.980 . ?
C68 H68B 0.980 . ?
C68 H68C 0.980 . ?
C69 H69A 0.980 . ?
C69 H69B 0.980 . ?
C69 H69C 0.980 . ?
C70 H70A 0.990 . ?
C70 H70B 0.990 . ?
C70 C71 1.52(3) . ?
C71 H71A 0.980 . ?
C71 H71B 0.980 . ?
C71 H71C 0.980 . ?
C72 H72A 0.980 . ?
C72 H72B 0.980 . ?
C72 H72C 0.980 . ?
C73 C74 1.368(16) . ?
C73 C78 1.403(16) . ?
C74 H74 0.950 . ?
C74 C75 1.393(14) . ?
C75 H75 0.950 . ?
C75 C76 1.415(14) . ?
C76 C77 1.397(15) . ?
C76 P5 1.816(10) . ?
C77 H77 0.950 . ?
C77 C78 1.381(14) . ?
C78 H78 0.950 . ?
C79 H79A 0.980 . ?
C79 H79B 0.980 . ?
C79 H79C 0.980 . ?
C80 H80A 0.980 . ?
C80 H80B 0.980 . ?
C80 H80C 0.980 . ?
P4 C81 1.839(9) . ?
P4 C87 1.822(9) . ?
P4 C93 1.837(10) . ?
P5 C94 1.884(9) . ?
P5 C95 1.832(9) . ?
P6 C96 1.843(9) . ?
P6 C97 1.827(9) . ?
P6 C103 1.823(10) . ?
C81 C82 1.389(14) . ?
C81 C86 1.390(13) . ?
C82 H82 0.950 . ?
C82 C83 1.392(14) . ?
C83 H83 0.950 . ?
C83 C84 1.371(15) . ?
C84 H84 0.950 . ?
C84 C85 1.390(15) . ?
C85 H85 0.950 . ?
C85 C86 1.381(13) . ?
C86 H86 0.950 . ?
C87 C88 1.375(13) . ?
C87 C92 1.399(13) . ?
C88 H88 0.950 . ?
C88 C89 1.399(13) . ?
C89 H89 0.950 . ?
C89 C90 1.349(15) . ?
C90 H90 0.950 . ?
C90 C91 1.393(15) . ?
C91 H91 0.950 . ?
C91 C92 1.390(13) . ?
C92 H92 0.950 . ?
C93 H93A 0.990 . ?
C93 H93B 0.990 . ?
C93 C94 1.524(13) . ?
C94 H94A 0.990 . ?
C94 H94B 0.990 . ?
C95 H95A 0.990 . ?
C95 H95B 0.990 . ?
C95 C96 1.516(13) . ?
C96 H96A 0.990 . ?
C96 H96B 0.990 . ?
C97 C98 1.400(13) . ?
C97 C102 1.397(13) . ?
C98 H98 0.950 . ?
C98 C99 1.385(13) . ?
C99 H99 0.950 . ?
C99 C100 1.400(15) . ?
C100 H100 0.950 . ?
C100 C101 1.379(15) . ?
C101 H101 0.950 . ?
C101 C102 1.357(14) . ?
C102 H102 0.950 . ?
C103 C104 1.410(14) . ?
C103 C108 1.379(13) . ?
C104 H104 0.950 . ?
C104 C105 1.384(15) . ?
C105 H105 0.950 . ?
C105 C106 1.387(15) . ?
C106 H106 0.950 . ?
C106 C107 1.388(16) . ?
C107 H107 0.950 . ?
C107 C108 1.391(15) . ?
C108 H108 0.950 . ?
C109 O3 1.134(11) . ?
C110 O4 1.139(10) . ?
O5 C111 1.404(16) . ?
O5 C114 1.409(15) . ?
C111 H11C 0.990 . ?
C111 H11D 0.990 . ?
C111 C112 1.515(19) . ?
C112 H11E 0.990 . ?
C112 H11F 0.990 . ?
C112 C113 1.42(2) . ?
C113 H11G 0.990 . ?
C113 H11H 0.990 . ?
C113 C114 1.545(18) . ?
C114 H11I 0.990 . ?
C114 H11J 0.990 . ?
O6 C115 1.421(17) . ?
O6 C118 1.408(18) . ?
C115 H11K 0.990 . ?
C115 H11L 0.990 . ?
C115 C116 1.52(2) . ?
C116 H11M 0.990 . ?
C116 H11N 0.990 . ?
C116 C117 1.40(2) . ?
C117 H11O 0.990 . ?
C117 H11P 0.990 . ?
C117 C118 1.519(19) . ?
C118 H11Q 0.990 . ?
C118 H11R 0.990 . ?
O7 C119 1.431(19) . ?
O7 C122 1.424(19) . ?
C119 H11S 0.990 . ?
C119 H11T 0.990 . ?
C119 C120 1.55(2) . ?
C120 H12D 0.990 . ?
C120 H12E 0.990 . ?
C120 C121 1.40(3) . ?
C121 H12F 0.990 . ?
C121 H12G 0.990 . ?
C121 C122 1.55(2) . ?
C122 H12H 0.990 . ?
C122 H12I 0.990 . ?
O8 C123 1.42(2) . ?
O8 C126 1.42(2) . ?
C123 H12J 0.990 . ?
C123 H12K 0.990 . ?
C123 C124 1.55(2) . ?
C124 H12L 0.990 . ?
C124 H12M 0.990 . ?
C124 C125 1.41(3) . ?
C125 H12N 0.990 . ?
C125 H12O 0.990 . ?
C125 C126 1.54(2) . ?
C126 H12P 0.990 . ?
C126 H12Q 0.990 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re1 P2 82.99(8) . . ?
P1 Re1 P3 93.93(7) . . ?
P1 Re1 C54 85.6(3) . . ?
P1 Re1 C55 173.1(3) . . ?
P1 Re1 Cl1 93.40(8) . . ?
P2 Re1 P3 81.74(8) . . ?
P2 Re1 C54 92.5(3) . . ?
P2 Re1 C55 92.6(3) . . ?
P2 Re1 Cl1 171.92(7) . . ?
P3 Re1 C54 174.2(3) . . ?
P3 Re1 C55 90.6(3) . . ?
P3 Re1 Cl1 91.32(7) . . ?
C54 Re1 C55 89.4(4) . . ?
C54 Re1 Cl1 94.5(3) . . ?
C55 Re1 Cl1 91.6(3) . . ?
N1 B1 N2 105.1(9) . . ?
N1 B1 C24 109.8(12) . . ?
N1 B1 C25 108.6(13) . . ?
N2 B1 C24 109.4(13) . . ?
N2 B1 C25 109.5(12) . . ?
C24 B1 C25 114.0(13) . . ?
B1 N1 C1 127.2(9) . . ?
B1 N1 C4 126.0(9) . . ?
C1 N1 C4 106.4(9) . . ?
B1 N2 C6 125.3(10) . . ?
B1 N2 C9 127.8(10) . . ?
C6 N2 C9 106.8(9) . . ?
N1 C1 C2 110.5(10) . . ?
N1 C1 C10 123.8(12) . . ?
C2 C1 C10 125.6(11) . . ?
C1 C2 C3 107.7(10) . . ?
C1 C2 C11 125.7(11) . . ?
C3 C2 C11 126.6(12) . . ?
C2 C3 C4 105.8(10) . . ?
C2 C3 C13 123.8(10) . . ?
C4 C3 C13 130.4(10) . . ?
N1 C4 C3 109.6(9) . . ?
N1 C4 C5 119.5(10) . . ?
C3 C4 C5 130.8(10) . . ?
C4 C5 C6 122.3(10) . . ?
C4 C5 C18 117.4(10) . . ?
C6 C5 C18 120.3(9) . . ?
N2 C6 C5 120.8(10) . . ?
N2 C6 C7 109.4(10) . . ?
C5 C6 C7 129.8(10) . . ?
C6 C7 C8 104.9(10) . . ?
C6 C7 C14 129.4(11) . . ?
C8 C7 C14 125.6(11) . . ?
C7 C8 C9 108.0(10) . . ?
C7 C8 C15 126.6(11) . . ?
C9 C8 C15 125.3(12) . . ?
N2 C9 C8 110.9(11) . . ?
N2 C9 C17 123.8(11) . . ?
C8 C9 C17 125.3(11) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.7 . . ?
C2 C11 H11B 108.7 . . ?
C2 C11 C12 114.2(12) . . ?
H11A C11 H11B 107.6 . . ?
H11A C11 C12 108.7 . . ?
H11B C11 C12 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.8 . . ?
C8 C15 H15B 108.8 . . ?
C8 C15 C16 113.6(13) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.8 . . ?
H15B C15 C16 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 121.0(9) . . ?
C5 C18 C23 120.9(10) . . ?
C19 C18 C23 117.9(9) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(10) . . ?
H19 C19 C20 119.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(9) . . ?
H20 C20 C21 120.0 . . ?
C20 C21 C22 118.5(9) . . ?
C20 C21 P2 121.1(7) . . ?
C22 C21 P2 120.4(7) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(9) . . ?
H22 C22 C23 119.4 . . ?
C18 C23 C22 120.9(10) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
B1 C24 H24A 109.5 . . ?
B1 C24 H24B 109.5 . . ?
B1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
B1 C25 H25A 109.5 . . ?
B1 C25 H25B 109.5 . . ?
B1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Re1 P1 C26 120.5(3) . . ?
Re1 P1 C32 121.9(3) . . ?
Re1 P1 C38 104.8(3) . . ?
C26 P1 C32 98.6(4) . . ?
C26 P1 C38 103.9(4) . . ?
C32 P1 C38 105.1(4) . . ?
Re1 P2 C21 123.7(3) . . ?
Re1 P2 C39 112.9(3) . . ?
Re1 P2 C40 110.8(3) . . ?
C21 P2 C39 103.1(4) . . ?
C21 P2 C40 100.7(4) . . ?
C39 P2 C40 103.1(4) . . ?
Re1 P3 C41 105.9(3) . . ?
Re1 P3 C42 113.1(3) . . ?
Re1 P3 C48 124.7(3) . . ?
C41 P3 C42 104.9(4) . . ?
C41 P3 C48 104.6(4) . . ?
C42 P3 C48 101.8(4) . . ?
P1 C26 C27 120.2(7) . . ?
P1 C26 C31 121.4(7) . . ?
C27 C26 C31 118.3(9) . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(10) . . ?
H27 C27 C28 120.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(12) . . ?
H28 C28 C29 119.4 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(11) . . ?
H29 C29 C30 120.2 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(11) . . ?
H30 C30 C31 120.1 . . ?
C26 C31 C30 121.8(11) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
P1 C32 C33 117.5(7) . . ?
P1 C32 C37 123.1(8) . . ?
C33 C32 C37 119.3(9) . . ?
C32 C33 H33C 119.7 . . ?
C32 C33 C34 120.6(9) . . ?
H33C C33 C34 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(11) . . ?
H34 C34 C35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.3(10) . . ?
H35 C35 C36 119.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(10) . . ?
H36 C36 C37 119.7 . . ?
C32 C37 C36 119.1(10) . . ?
C32 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
P1 C38 H38A 108.9 . . ?
P1 C38 H38B 108.9 . . ?
P1 C38 C39 113.2(6) . . ?
H38A C38 H38B 107.7 . . ?
H38A C38 C39 108.9 . . ?
H38B C38 C39 108.9 . . ?
P2 C39 C38 111.6(6) . . ?
P2 C39 H39A 109.3 . . ?
P2 C39 H39B 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
P2 C40 H40A 110.0 . . ?
P2 C40 H40B 110.0 . . ?
P2 C40 C41 108.4(6) . . ?
H40A C40 H40B 108.4 . . ?
H40A C40 C41 110.0 . . ?
H40B C40 C41 110.0 . . ?
P3 C41 C40 109.3(6) . . ?
P3 C41 H41A 109.8 . . ?
P3 C41 H41B 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
P3 C42 C43 118.4(7) . . ?
P3 C42 C47 123.4(7) . . ?
C43 C42 C47 118.2(9) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(10) . . ?
H43 C43 C44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.9(11) . . ?
H44 C44 C45 119.6 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(10) . . ?
H45 C45 C46 119.9 . . ?
C45 C46 H46 121.0 . . ?
C45 C46 C47 118.0(11) . . ?
H46 C46 C47 121.0 . . ?
C42 C47 C46 122.0(10) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
P3 C48 C49 118.7(7) . . ?
P3 C48 C53 122.1(7) . . ?
C49 C48 C53 119.2(8) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(8) . . ?
H49 C49 C50 120.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(9) . . ?
H50 C50 C51 119.7 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(9) . . ?
H51 C51 C52 120.4 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(9) . . ?
H52 C52 C53 119.8 . . ?
C48 C53 C52 121.1(9) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
Re1 C54 O1 177.3(8) . . ?
Re1 C55 O2 176.4(8) . . ?
P4 Re2 P5 82.76(8) . . ?
P4 Re2 P6 95.95(7) . . ?
P4 Re2 C109 88.4(3) . . ?
P4 Re2 C110 170.1(2) . . ?
P4 Re2 Cl2 90.77(8) . . ?
P5 Re2 P6 81.76(8) . . ?
P5 Re2 C109 92.5(3) . . ?
P5 Re2 C110 87.8(3) . . ?
P5 Re2 Cl2 169.86(8) . . ?
P6 Re2 C109 172.3(3) . . ?
P6 Re2 C110 85.4(3) . . ?
P6 Re2 Cl2 91.20(7) . . ?
C109 Re2 C110 89.2(4) . . ?
C109 Re2 Cl2 95.1(3) . . ?
C110 Re2 Cl2 99.0(2) . . ?
N3 B2 N4 106.6(10) . . ?
N3 B2 C79 110.2(15) . . ?
N3 B2 C80 107.3(14) . . ?
N4 B2 C79 109.0(14) . . ?
N4 B2 C80 109.7(14) . . ?
C79 B2 C80 113.8(12) . . ?
B2 N3 C56 127.6(11) . . ?
B2 N3 C59 124.5(11) . . ?
C56 N3 C59 107.8(12) . . ?
B2 N4 C61 124.9(12) . . ?
B2 N4 C64 127.8(11) . . ?
C61 N4 C64 107.3(11) . . ?
N3 C56 C57 110.5(12) . . ?
N3 C56 C65 125.7(14) . . ?
C57 C56 C65 123.7(15) . . ?
C56 C57 C58 107.1(14) . . ?
C56 C57 C66 125.9(13) . . ?
C58 C57 C66 127.0(14) . . ?
C57 C58 C59 107.2(12) . . ?
C57 C58 C68 123.4(14) . . ?
C59 C58 C68 129.5(12) . . ?
N3 C59 C58 107.4(11) . . ?
N3 C59 C60 120.4(12) . . ?
C58 C59 C60 132.2(11) . . ?
C59 C60 C61 122.0(10) . . ?
C59 C60 C73 117.4(11) . . ?
C61 C60 C73 120.5(11) . . ?
N4 C61 C60 121.3(12) . . ?
N4 C61 C62 108.1(11) . . ?
C60 C61 C62 130.6(11) . . ?
C61 C62 C63 105.9(11) . . ?
C61 C62 C69 129.6(13) . . ?
C63 C62 C69 124.5(14) . . ?
C62 C63 C64 108.1(14) . . ?
C62 C63 C70 127.8(14) . . ?
C64 C63 C70 124.0(13) . . ?
N4 C64 C63 110.5(12) . . ?
N4 C64 C72 124.8(13) . . ?
C63 C64 C72 124.6(15) . . ?
C56 C65 H65A 109.5 . . ?
C56 C65 H65B 109.5 . . ?
C56 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 109.7 . . ?
C57 C66 H66B 109.7 . . ?
C57 C66 C67 110(2) . . ?
H66A C66 H66B 108.2 . . ?
H66A C66 C67 109.7 . . ?
H66B C66 C67 109.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C58 C68 H68A 109.5 . . ?
C58 C68 H68B 109.5 . . ?
C58 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 H70A 108.8 . . ?
C63 C70 H70B 108.8 . . ?
C63 C70 C71 113.8(16) . . ?
H70A C70 H70B 107.7 . . ?
H70A C70 C71 108.8 . . ?
H70B C70 C71 108.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72A 109.5 . . ?
C64 C72 H72B 109.5 . . ?
C64 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C73 C74 121.3(10) . . ?
C60 C73 C78 119.4(10) . . ?
C74 C73 C78 119.3(10) . . ?
C73 C74 H74 119.5 . . ?
C73 C74 C75 121.0(10) . . ?
H74 C74 C75 119.5 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(10) . . ?
H75 C75 C76 119.9 . . ?
C75 C76 C77 118.1(9) . . ?
C75 C76 P5 118.0(8) . . ?
C77 C76 P5 123.1(8) . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.9(10) . . ?
H77 C77 C78 119.6 . . ?
C73 C78 C77 120.5(10) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
B2 C79 H79A 109.5 . . ?
B2 C79 H79B 109.5 . . ?
B2 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
B2 C80 H80A 109.5 . . ?
B2 C80 H80B 109.5 . . ?
B2 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Re2 P4 C81 120.4(3) . . ?
Re2 P4 C87 118.3(3) . . ?
Re2 P4 C93 106.5(3) . . ?
C81 P4 C87 102.3(4) . . ?
C81 P4 C93 100.2(4) . . ?
C87 P4 C93 107.1(4) . . ?
Re2 P5 C76 116.9(3) . . ?
Re2 P5 C94 112.3(3) . . ?
Re2 P5 C95 110.8(3) . . ?
C76 P5 C94 105.9(5) . . ?
C76 P5 C95 106.2(4) . . ?
C94 P5 C95 103.8(5) . . ?
Re2 P6 C96 106.0(3) . . ?
Re2 P6 C97 128.1(3) . . ?
Re2 P6 C103 111.2(3) . . ?
C96 P6 C97 105.4(4) . . ?
C96 P6 C103 105.0(4) . . ?
C97 P6 C103 99.1(4) . . ?
P4 C81 C82 119.6(7) . . ?
P4 C81 C86 121.0(7) . . ?
C82 C81 C86 119.4(8) . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.3(9) . . ?
H82 C82 C83 119.8 . . ?
C82 C83 H83 120.2 . . ?
C82 C83 C84 119.6(10) . . ?
H83 C83 C84 120.2 . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.6(9) . . ?
H84 C84 C85 119.7 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(9) . . ?
H85 C85 C86 120.1 . . ?
C81 C86 C85 120.1(9) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
P4 C87 C88 124.1(8) . . ?
P4 C87 C92 115.5(7) . . ?
C88 C87 C92 120.3(9) . . ?
C87 C88 H88 120.3 . . ?
C87 C88 C89 119.5(10) . . ?
H88 C88 C89 120.3 . . ?
C88 C89 H89 119.6 . . ?
C88 C89 C90 120.8(10) . . ?
H89 C89 C90 119.6 . . ?
C89 C90 H90 119.9 . . ?
C89 C90 C91 120.2(9) . . ?
H90 C90 C91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C90 C91 C92 120.1(10) . . ?
H91 C91 C92 119.9 . . ?
C87 C92 C91 119.0(9) . . ?
C87 C92 H92 120.5 . . ?
C91 C92 H92 120.5 . . ?
P4 C93 H93A 109.1 . . ?
P4 C93 H93B 109.1 . . ?
P4 C93 C94 112.5(6) . . ?
H93A C93 H93B 107.8 . . ?
H93A C93 C94 109.1 . . ?
H93B C93 C94 109.1 . . ?
P5 C94 C93 111.6(6) . . ?
P5 C94 H94A 109.3 . . ?
P5 C94 H94B 109.3 . . ?
C93 C94 H94A 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
P5 C95 H95A 109.8 . . ?
P5 C95 H95B 109.8 . . ?
P5 C95 C96 109.6(6) . . ?
H95A C95 H95B 108.2 . . ?
H95A C95 C96 109.8 . . ?
H95B C95 C96 109.8 . . ?
P6 C96 C95 109.6(6) . . ?
P6 C96 H96A 109.7 . . ?
P6 C96 H96B 109.7 . . ?
C95 C96 H96A 109.7 . . ?
C95 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
P6 C97 C98 121.6(7) . . ?
P6 C97 C102 120.5(7) . . ?
C98 C97 C102 117.9(8) . . ?
C97 C98 H98 119.3 . . ?
C97 C98 C99 121.4(9) . . ?
H98 C98 C99 119.3 . . ?
C98 C99 H99 120.6 . . ?
C98 C99 C100 118.8(9) . . ?
H99 C99 C100 120.6 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.8(9) . . ?
H100 C100 C101 120.1 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 121.0(10) . . ?
H101 C101 C102 119.5 . . ?
C97 C102 C101 121.1(9) . . ?
C97 C102 H102 119.4 . . ?
C101 C102 H102 119.4 . . ?
P6 C103 C104 117.0(7) . . ?
P6 C103 C108 124.6(8) . . ?
C104 C103 C108 118.4(9) . . ?
C103 C104 H104 119.8 . . ?
C103 C104 C105 120.4(9) . . ?
H104 C104 C105 119.8 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.5(10) . . ?
H105 C105 C106 119.7 . . ?
C105 C106 H106 120.4 . . ?
C105 C106 C107 119.3(10) . . ?
H106 C106 C107 120.4 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.2(10) . . ?
H107 C107 C108 119.9 . . ?
C103 C108 C107 121.1(10) . . ?
C103 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
Re2 C109 O3 174.2(8) . . ?
Re2 C110 O4 168.1(8) . . ?
C111 O5 C114 112.9(14) . . ?
O5 C111 H11C 110.5 . . ?
O5 C111 H11D 110.5 . . ?
O5 C111 C112 106.3(13) . . ?
H11C C111 H11D 108.7 . . ?
H11C C111 C112 110.5 . . ?
H11D C111 C112 110.5 . . ?
C111 C112 H11E 110.5 . . ?
C111 C112 H11F 110.5 . . ?
C111 C112 C113 106.3(12) . . ?
H11E C112 H11F 108.7 . . ?
H11E C112 C113 110.5 . . ?
H11F C112 C113 110.5 . . ?
C112 C113 H11G 110.2 . . ?
C112 C113 H11H 110.2 . . ?
C112 C113 C114 107.3(12) . . ?
H11G C113 H11H 108.5 . . ?
H11G C113 C114 110.2 . . ?
H11H C113 C114 110.2 . . ?
O5 C114 C113 102.9(12) . . ?
O5 C114 H11I 111.2 . . ?
O5 C114 H11J 111.2 . . ?
C113 C114 H11I 111.2 . . ?
C113 C114 H11J 111.2 . . ?
H11I C114 H11J 109.1 . . ?
C115 O6 C118 109.2(16) . . ?
O6 C115 H11K 110.7 . . ?
O6 C115 H11L 110.7 . . ?
O6 C115 C116 105.0(15) . . ?
H11K C115 H11L 108.8 . . ?
H11K C115 C116 110.7 . . ?
H11L C115 C116 110.7 . . ?
C115 C116 H11M 110.2 . . ?
C115 C116 H11N 110.2 . . ?
C115 C116 C117 107.4(13) . . ?
H11M C116 H11N 108.5 . . ?
H11M C116 C117 110.2 . . ?
H11N C116 C117 110.2 . . ?
C116 C117 H11O 110.3 . . ?
C116 C117 H11P 110.3 . . ?
C116 C117 C118 107.1(14) . . ?
H11O C117 H11P 108.6 . . ?
H11O C117 C118 110.3 . . ?
H11P C117 C118 110.3 . . ?
O6 C118 C117 105.8(15) . . ?
O6 C118 H11Q 110.6 . . ?
O6 C118 H11R 110.6 . . ?
C117 C118 H11Q 110.6 . . ?
C117 C118 H11R 110.6 . . ?
H11Q C118 H11R 108.7 . . ?
C119 O7 C122 106(2) . . ?
O7 C119 H11S 111.0 . . ?
O7 C119 H11T 111.0 . . ?
O7 C119 C120 104(2) . . ?
H11S C119 H11T 109.0 . . ?
H11S C119 C120 111.0 . . ?
H11T C119 C120 111.0 . . ?
C119 C120 H12D 110.8 . . ?
C119 C120 H12E 110.8 . . ?
C119 C120 C121 104.6(18) . . ?
H12D C120 H12E 108.9 . . ?
H12D C120 C121 110.8 . . ?
H12E C120 C121 110.8 . . ?
C120 C121 H12F 110.3 . . ?
C120 C121 H12G 110.3 . . ?
C120 C121 C122 107.2(15) . . ?
H12F C121 H12G 108.5 . . ?
H12F C121 C122 110.3 . . ?
H12G C121 C122 110.3 . . ?
O7 C122 C121 105.6(19) . . ?
O7 C122 H12H 110.6 . . ?
O7 C122 H12I 110.6 . . ?
C121 C122 H12H 110.6 . . ?
C121 C122 H12I 110.6 . . ?
H12H C122 H12I 108.8 . . ?
C123 O8 C126 109(3) . . ?
O8 C123 H12J 110.8 . . ?
O8 C123 H12K 110.8 . . ?
O8 C123 C124 105(2) . . ?
H12J C123 H12K 108.9 . . ?
H12J C123 C124 110.8 . . ?
H12K C123 C124 110.8 . . ?
C123 C124 H12L 110.4 . . ?
C123 C124 H12M 110.4 . . ?
C123 C124 C125 106(2) . . ?
H12L C124 H12M 108.6 . . ?
H12L C124 C125 110.4 . . ?
H12M C124 C125 110.4 . . ?
C124 C125 H12N 110.5 . . ?
C124 C125 H12O 110.5 . . ?
C124 C125 C126 106.3(16) . . ?
H12N C125 H12O 108.7 . . ?
H12N C125 C126 110.5 . . ?
H12O C125 C126 110.5 . . ?
O8 C126 C125 106.9(19) . . ?
O8 C126 H12P 110.3 . . ?
O8 C126 H12Q 110.3 . . ?
C125 C126 H12P 110.3 . . ?
C125 C126 H12Q 110.3 . . ?
H12P C126 H12Q 108.6 . . ?

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
N2 B1 N1 C1 176.4(12) . . . . ?
N2 B1 N1 C4 -11.3(19) . . . . ?
C24 B1 N1 C1 58.8(19) . . . . ?
C24 B1 N1 C4 -128.9(13) . . . . ?
C25 B1 N1 C1 -66.5(17) . . . . ?
C25 B1 N1 C4 105.9(14) . . . . ?
N1 B1 N2 C6 6.8(18) . . . . ?
N1 B1 N2 C9 -175.9(12) . . . . ?
C24 B1 N2 C6 124.7(13) . . . . ?
C24 B1 N2 C9 -58.1(19) . . . . ?
C25 B1 N2 C6 -109.7(14) . . . . ?
C25 B1 N2 C9 67.5(18) . . . . ?
B1 N1 C1 C2 173.5(13) . . . . ?
B1 N1 C1 C10 -5(2) . . . . ?
C4 N1 C1 C2 0.0(15) . . . . ?
C4 N1 C1 C10 -178.2(13) . . . . ?
N1 C1 C2 C3 -0.1(16) . . . . ?
N1 C1 C2 C11 -179.1(13) . . . . ?
C10 C1 C2 C3 178.0(14) . . . . ?
C10 C1 C2 C11 -1(2) . . . . ?
C1 C2 C3 C4 0.2(15) . . . . ?
C1 C2 C3 C13 -179.6(12) . . . . ?
C11 C2 C3 C4 179.2(14) . . . . ?
C11 C2 C3 C13 -1(2) . . . . ?
B1 N1 C4 C3 -173.5(13) . . . . ?
B1 N1 C4 C5 9.0(19) . . . . ?
C1 N1 C4 C3 0.2(14) . . . . ?
C1 N1 C4 C5 -177.3(11) . . . . ?
C2 C3 C4 N1 -0.2(14) . . . . ?
C2 C3 C4 C5 176.9(13) . . . . ?
C13 C3 C4 N1 179.6(12) . . . . ?
C13 C3 C4 C5 -3(2) . . . . ?
N1 C4 C5 C6 -0.3(17) . . . . ?
N1 C4 C5 C18 -179.0(10) . . . . ?
C3 C4 C5 C6 -177.2(12) . . . . ?
C3 C4 C5 C18 4.1(19) . . . . ?
B1 N2 C6 C5 -0.2(19) . . . . ?
B1 N2 C6 C7 178.8(12) . . . . ?
C9 N2 C6 C5 -177.9(11) . . . . ?
C9 N2 C6 C7 1.0(14) . . . . ?
C4 C5 C6 N2 -3.9(18) . . . . ?
C4 C5 C6 C7 177.4(12) . . . . ?
C18 C5 C6 N2 174.7(10) . . . . ?
C18 C5 C6 C7 -4.0(19) . . . . ?
N2 C6 C7 C8 0.2(14) . . . . ?
N2 C6 C7 C14 177.2(12) . . . . ?
C5 C6 C7 C8 179.0(13) . . . . ?
C5 C6 C7 C14 -4(2) . . . . ?
C6 C7 C8 C9 -1.3(15) . . . . ?
C6 C7 C8 C15 -177.9(14) . . . . ?
C14 C7 C8 C9 -178.5(12) . . . . ?
C14 C7 C8 C15 5(2) . . . . ?
B1 N2 C9 C8 -179.5(13) . . . . ?
B1 N2 C9 C17 0(2) . . . . ?
C6 N2 C9 C8 -1.9(15) . . . . ?
C6 N2 C9 C17 177.6(13) . . . . ?
C7 C8 C9 N2 2.1(17) . . . . ?
C7 C8 C9 C17 -177.4(14) . . . . ?
C15 C8 C9 N2 178.7(13) . . . . ?
C15 C8 C9 C17 -1(2) . . . . ?
C1 C2 C11 C12 96.4(17) . . . . ?
C3 C2 C11 C12 -82.4(18) . . . . ?
C7 C8 C15 C16 91.1(19) . . . . ?
C9 C8 C15 C16 -85.0(17) . . . . ?
C4 C5 C18 C19 -87.3(14) . . . . ?
C4 C5 C18 C23 87.6(13) . . . . ?
C6 C5 C18 C19 94.0(14) . . . . ?
C6 C5 C18 C23 -91.1(14) . . . . ?
C5 C18 C19 C20 175.2(10) . . . . ?
C23 C18 C19 C20 0.2(16) . . . . ?
C18 C19 C20 C21 0.3(16) . . . . ?
C19 C20 C21 C22 0.7(15) . . . . ?
C19 C20 C21 P2 179.3(8) . . . . ?
C20 C21 C22 C23 -2.2(15) . . . . ?
P2 C21 C22 C23 179.1(8) . . . . ?
C21 C22 C23 C18 2.8(17) . . . . ?
C5 C18 C23 C22 -176.8(10) . . . . ?
C19 C18 C23 C22 -1.7(16) . . . . ?
C20 C21 P2 Re1 2.4(10) . . . . ?
C20 C21 P2 C39 131.9(8) . . . . ?
C20 C21 P2 C40 -121.7(8) . . . . ?
C22 C21 P2 Re1 -179.0(6) . . . . ?
C22 C21 P2 C39 -49.5(9) . . . . ?
C22 C21 P2 C40 56.9(9) . . . . ?
Re1 P1 C26 C27 -13.2(10) . . . . ?
Re1 P1 C26 C31 168.8(7) . . . . ?
C32 P1 C26 C27 122.0(9) . . . . ?
C32 P1 C26 C31 -56.0(9) . . . . ?
C38 P1 C26 C27 -130.0(9) . . . . ?
C38 P1 C26 C31 52.0(9) . . . . ?
P1 C26 C27 C28 -175.0(9) . . . . ?
C31 C26 C27 C28 3.1(17) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 2.8(18) . . . . ?
C29 C30 C31 C26 -1.5(17) . . . . ?
P1 C26 C31 C30 176.5(8) . . . . ?
C27 C26 C31 C30 -1.6(15) . . . . ?
Re1 P1 C32 C33 81.5(8) . . . . ?
Re1 P1 C32 C37 -93.4(7) . . . . ?
C26 P1 C32 C33 -52.9(8) . . . . ?
C26 P1 C32 C37 132.3(8) . . . . ?
C38 P1 C32 C33 -159.8(7) . . . . ?
C38 P1 C32 C37 25.3(9) . . . . ?
P1 C32 C33 C34 -177.1(7) . . . . ?
C37 C32 C33 C34 -2.0(14) . . . . ?
C32 C33 C34 C35 1.7(15) . . . . ?
C33 C34 C35 C36 -0.5(15) . . . . ?
C34 C35 C36 C37 -0.3(16) . . . . ?
P1 C32 C37 C36 176.0(7) . . . . ?
C33 C32 C37 C36 1.2(13) . . . . ?
C35 C36 C37 C32 -0.1(14) . . . . ?
Re1 P1 C38 C39 41.5(7) . . . . ?
C26 P1 C38 C39 168.8(6) . . . . ?
C32 P1 C38 C39 -88.1(7) . . . . ?
P1 C38 C39 P2 -38.0(8) . . . . ?
Re1 P2 C39 C38 16.2(8) . . . . ?
C21 P2 C39 C38 -119.6(7) . . . . ?
C40 P2 C39 C38 135.8(7) . . . . ?
Re1 P2 C40 C41 42.6(7) . . . . ?
C21 P2 C40 C41 175.1(6) . . . . ?
C39 P2 C40 C41 -78.5(7) . . . . ?
P2 C40 C41 P3 -53.8(7) . . . . ?
Re1 P3 C41 C40 41.1(7) . . . . ?
C42 P3 C41 C40 -78.8(7) . . . . ?
C48 P3 C41 C40 174.5(6) . . . . ?
Re1 P3 C42 C43 55.1(8) . . . . ?
Re1 P3 C42 C47 -125.0(7) . . . . ?
C41 P3 C42 C43 170.1(7) . . . . ?
C41 P3 C42 C47 -10.0(9) . . . . ?
C48 P3 C42 C43 -81.1(8) . . . . ?
C48 P3 C42 C47 98.8(8) . . . . ?
P3 C42 C43 C44 179.9(7) . . . . ?
C47 C42 C43 C44 0.0(14) . . . . ?
C42 C43 C44 C45 0.8(15) . . . . ?
C43 C44 C45 C46 -0.9(15) . . . . ?
C44 C45 C46 C47 0.2(15) . . . . ?
C45 C46 C47 C42 0.6(15) . . . . ?
P3 C42 C47 C46 179.4(8) . . . . ?
C43 C42 C47 C46 -0.7(15) . . . . ?
Re1 P3 C48 C49 -48.1(8) . . . . ?
Re1 P3 C48 C53 135.1(6) . . . . ?
C41 P3 C48 C49 -169.8(7) . . . . ?
C41 P3 C48 C53 13.4(8) . . . . ?
C42 P3 C48 C49 81.1(8) . . . . ?
C42 P3 C48 C53 -95.6(8) . . . . ?
P3 C48 C49 C50 -177.6(7) . . . . ?
C53 C48 C49 C50 -0.7(13) . . . . ?
C48 C49 C50 C51 1.3(13) . . . . ?
C49 C50 C51 C52 -2.0(14) . . . . ?
C50 C51 C52 C53 2.2(14) . . . . ?
C51 C52 C53 C48 -1.6(14) . . . . ?
P3 C48 C53 C52 177.6(7) . . . . ?
C49 C48 C53 C52 0.9(13) . . . . ?
N4 B2 N3 C56 178.0(14) . . . . ?
N4 B2 N3 C59 3(2) . . . . ?
C79 B2 N3 C56 -64(2) . . . . ?
C79 B2 N3 C59 120.9(15) . . . . ?
C80 B2 N3 C56 61(2) . . . . ?
C80 B2 N3 C59 -114.7(14) . . . . ?
N3 B2 N4 C61 2(2) . . . . ?
N3 B2 N4 C64 -179.3(15) . . . . ?
C79 B2 N4 C61 -116.6(15) . . . . ?
C79 B2 N4 C64 62(2) . . . . ?
C80 B2 N4 C61 118.2(15) . . . . ?
C80 B2 N4 C64 -63(2) . . . . ?
B2 N3 C56 C57 -176.6(15) . . . . ?
B2 N3 C56 C65 5(3) . . . . ?
C59 N3 C56 C57 -0.6(18) . . . . ?
C59 N3 C56 C65 -179.5(16) . . . . ?
N3 C56 C57 C58 1(2) . . . . ?
N3 C56 C57 C66 -176.0(17) . . . . ?
C65 C56 C57 C58 -179.6(16) . . . . ?
C65 C56 C57 C66 3(3) . . . . ?
C56 C57 C58 C59 -1.7(18) . . . . ?
C56 C57 C58 C68 177.6(14) . . . . ?
C66 C57 C58 C59 175.8(17) . . . . ?
C66 C57 C58 C68 -5(3) . . . . ?
B2 N3 C59 C58 175.7(14) . . . . ?
B2 N3 C59 C60 -5(2) . . . . ?
C56 N3 C59 C58 -0.4(16) . . . . ?
C56 N3 C59 C60 179.1(13) . . . . ?
C57 C58 C59 N3 1.3(16) . . . . ?
C57 C58 C59 C60 -178.2(15) . . . . ?
C68 C58 C59 N3 -177.9(14) . . . . ?
C68 C58 C59 C60 3(3) . . . . ?
N3 C59 C60 C61 2(2) . . . . ?
N3 C59 C60 C73 -174.0(11) . . . . ?
C58 C59 C60 C61 -179.0(14) . . . . ?
C58 C59 C60 C73 5(2) . . . . ?
C59 C60 C61 N4 3(2) . . . . ?
C59 C60 C61 C62 -177.3(14) . . . . ?
C73 C60 C61 N4 178.9(11) . . . . ?
C73 C60 C61 C62 -2(2) . . . . ?
B2 N4 C61 C60 -5(2) . . . . ?
B2 N4 C61 C62 175.1(14) . . . . ?
C64 N4 C61 C60 175.9(14) . . . . ?
C64 N4 C61 C62 -3.5(16) . . . . ?
N4 C61 C62 C63 3.2(16) . . . . ?
N4 C61 C62 C69 -175.5(14) . . . . ?
C60 C61 C62 C63 -176.2(15) . . . . ?
C60 C61 C62 C69 5(3) . . . . ?
C61 C62 C63 C64 -1.7(18) . . . . ?
C61 C62 C63 C70 -179.8(17) . . . . ?
C69 C62 C63 C64 177.1(14) . . . . ?
C69 C62 C63 C70 -1(3) . . . . ?
B2 N4 C64 C63 -176.1(15) . . . . ?
B2 N4 C64 C72 0(3) . . . . ?
C61 N4 C64 C63 2.5(18) . . . . ?
C61 N4 C64 C72 178.6(15) . . . . ?
C62 C63 C64 N4 -1(2) . . . . ?
C62 C63 C64 C72 -176.6(16) . . . . ?
C70 C63 C64 N4 177.7(16) . . . . ?
C70 C63 C64 C72 2(3) . . . . ?
C56 C57 C66 C67 -90(2) . . . . ?
C58 C57 C66 C67 93(2) . . . . ?
C62 C63 C70 C71 -89(2) . . . . ?
C64 C63 C70 C71 93(2) . . . . ?
C59 C60 C73 C74 73.2(16) . . . . ?
C59 C60 C73 C78 -108.3(14) . . . . ?
C61 C60 C73 C74 -102.5(16) . . . . ?
C61 C60 C73 C78 76.0(16) . . . . ?
C60 C73 C74 C75 176.1(11) . . . . ?
C78 C73 C74 C75 -2.5(18) . . . . ?
C73 C74 C75 C76 -1.1(17) . . . . ?
C74 C75 C76 C77 3.0(16) . . . . ?
C74 C75 C76 P5 -166.8(9) . . . . ?
C75 C76 C77 C78 -1.2(17) . . . . ?
P5 C76 C77 C78 168.1(9) . . . . ?
C76 C77 C78 C73 -2.5(18) . . . . ?
C60 C73 C78 C77 -174.3(11) . . . . ?
C74 C73 C78 C77 4.3(18) . . . . ?
C75 C76 P5 Re2 64.9(9) . . . . ?
C75 C76 P5 C94 -61.0(9) . . . . ?
C75 C76 P5 C95 -170.9(8) . . . . ?
C77 C76 P5 Re2 -104.3(9) . . . . ?
C77 C76 P5 C94 129.8(9) . . . . ?
C77 C76 P5 C95 19.8(11) . . . . ?
Re2 P4 C81 C82 -178.0(7) . . . . ?
Re2 P4 C81 C86 1.3(9) . . . . ?
C87 P4 C81 C82 48.3(9) . . . . ?
C87 P4 C81 C86 -132.4(8) . . . . ?
C93 P4 C81 C82 -61.9(9) . . . . ?
C93 P4 C81 C86 117.4(8) . . . . ?
P4 C81 C82 C83 178.7(8) . . . . ?
C86 C81 C82 C83 -0.6(15) . . . . ?
C81 C82 C83 C84 -0.4(16) . . . . ?
C82 C83 C84 C85 1.1(16) . . . . ?
C83 C84 C85 C86 -0.7(15) . . . . ?
C84 C85 C86 C81 -0.3(14) . . . . ?
P4 C81 C86 C85 -178.3(7) . . . . ?
C82 C81 C86 C85 1.0(14) . . . . ?
Re2 P4 C87 C88 108.3(7) . . . . ?
Re2 P4 C87 C92 -68.9(7) . . . . ?
C81 P4 C87 C88 -116.7(8) . . . . ?
C81 P4 C87 C92 66.1(7) . . . . ?
C93 P4 C87 C88 -11.8(9) . . . . ?
C93 P4 C87 C92 170.9(6) . . . . ?
P4 C87 C88 C89 -177.1(7) . . . . ?
C92 C87 C88 C89 0.0(13) . . . . ?
C87 C88 C89 C90 -0.9(14) . . . . ?
C88 C89 C90 C91 0.4(14) . . . . ?
C89 C90 C91 C92 0.9(14) . . . . ?
C90 C91 C92 C87 -1.8(13) . . . . ?
P4 C87 C92 C91 178.7(7) . . . . ?
C88 C87 C92 C91 1.3(13) . . . . ?
Re2 P4 C93 C94 -41.1(7) . . . . ?
C81 P4 C93 C94 -167.3(6) . . . . ?
C87 P4 C93 C94 86.3(7) . . . . ?
P4 C93 C94 P5 38.7(8) . . . . ?
Re2 P5 C94 C93 -18.6(7) . . . . ?
C76 P5 C94 C93 110.1(7) . . . . ?
C95 P5 C94 C93 -138.3(7) . . . . ?
Re2 P5 C95 C96 -42.6(7) . . . . ?
C76 P5 C95 C96 -170.5(7) . . . . ?
C94 P5 C95 C96 78.1(7) . . . . ?
P5 C95 C96 P6 52.3(8) . . . . ?
Re2 P6 C96 C95 -38.8(7) . . . . ?
C97 P6 C96 C95 -176.9(6) . . . . ?
C103 P6 C96 C95 79.0(7) . . . . ?
Re2 P6 C97 C98 -135.0(7) . . . . ?
Re2 P6 C97 C102 48.8(10) . . . . ?
C96 P6 C97 C98 -9.7(9) . . . . ?
C96 P6 C97 C102 174.1(8) . . . . ?
C103 P6 C97 C98 98.7(9) . . . . ?
C103 P6 C97 C102 -77.5(8) . . . . ?
P6 C97 C98 C99 -175.7(7) . . . . ?
C102 C97 C98 C99 0.6(14) . . . . ?
C97 C98 C99 C100 -0.9(14) . . . . ?
C98 C99 C100 C101 1.2(15) . . . . ?
C99 C100 C101 C102 -1.2(15) . . . . ?
C100 C101 C102 C97 0.9(15) . . . . ?
P6 C97 C102 C101 175.8(8) . . . . ?
C98 C97 C102 C101 -0.6(14) . . . . ?
Re2 P6 C103 C104 -59.2(8) . . . . ?
Re2 P6 C103 C108 118.5(8) . . . . ?
C96 P6 C103 C104 -173.4(7) . . . . ?
C96 P6 C103 C108 4.4(9) . . . . ?
C97 P6 C103 C104 77.9(8) . . . . ?
C97 P6 C103 C108 -104.3(9) . . . . ?
P6 C103 C104 C105 178.8(8) . . . . ?
C108 C103 C104 C105 0.9(14) . . . . ?
C103 C104 C105 C106 -1.4(16) . . . . ?
C104 C105 C106 C107 -0.4(16) . . . . ?
C105 C106 C107 C108 2.6(16) . . . . ?
P6 C103 C108 C107 -176.4(8) . . . . ?
C104 C103 C108 C107 1.4(14) . . . . ?
C106 C107 C108 C103 -3.1(16) . . . . ?
C114 O5 C111 C112 -7(3) . . . . ?
O5 C111 C112 C113 -7(3) . . . . ?
C111 C112 C113 C114 17(3) . . . . ?
C111 O5 C114 C113 17(2) . . . . ?
C112 C113 C114 O5 -21(2) . . . . ?
C118 O6 C115 C116 -23(3) . . . . ?
O6 C115 C116 C117 14(4) . . . . ?
C115 C116 C117 C118 0(5) . . . . ?
C115 O6 C118 C117 23(3) . . . . ?
C116 C117 C118 O6 -14(4) . . . . ?
C122 O7 C119 C120 -36(6) . . . . ?
O7 C119 C120 C121 32(6) . . . . ?
C119 C120 C121 C122 -15(8) . . . . ?
C119 O7 C122 C121 27(7) . . . . ?
C120 C121 C122 O7 -7(8) . . . . ?
C126 O8 C123 C124 -25(9) . . . . ?
O8 C123 C124 C125 25(9) . . . . ?
C123 C124 C125 C126 -15(11) . . . . ?
C123 O8 C126 C125 16(12) . . . . ?
C124 C125 C126 O8 0(13) . . . . ?

_refine_diff_density_max         3.220
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.159

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 1001449'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh117

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H60 B Cl N2 O2 P3 Re'
_chemical_formula_sum            'C55 H60 B Cl N2 O2 P3 Re'
_chemical_formula_weight         1106.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   12.7603(4)
_cell_length_b                   26.1035(8)
_cell_length_c                   15.6208(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.521(3)
_cell_angle_gamma                90
_cell_volume                     4988.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6037
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      62.34

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.500
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube with Enhance Ultra optics'
_diffrn_measurement_device_type  'Agilent Technologies Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            16817
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.386
_diffrn_reflns_theta_max         62.424
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.855
_reflns_number_total             7730
_reflns_number_gt                6049
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²] 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         7730
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0898
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Re Re 0.21067(2) 0.17275(2) 0.47918(2) 0.02352(9) Uani 1 1 d . . . . .
B B 0.2871(6) 0.5785(3) 0.5233(4) 0.0367(16) Uani 1 1 d . . . . .
N1 N 0.3779(4) 0.5444(2) 0.5920(3) 0.0364(12) Uani 1 1 d . . . . .
N2 N 0.1933(4) 0.53935(19) 0.4761(3) 0.0345(12) Uani 1 1 d . . . . .
C1 C 0.4758(5) 0.5607(3) 0.6434(4) 0.0423(16) Uani 1 1 d . . . . .
C2 C 0.5353(5) 0.5187(3) 0.6911(4) 0.0430(17) Uani 1 1 d . . . . .
C3 C 0.4706(5) 0.4754(3) 0.6695(4) 0.0400(15) Uani 1 1 d . . . . .
C4 C 0.3712(5) 0.4919(2) 0.6059(3) 0.0331(14) Uani 1 1 d . . . . .
C5 C 0.2794(5) 0.4636(2) 0.5582(3) 0.0333(14) Uani 1 1 d . . . . .
C6 C 0.1949(4) 0.4865(2) 0.4938(3) 0.0263(12) Uani 1 1 d . . . . .
C7 C 0.0953(5) 0.4646(2) 0.4380(4) 0.0330(14) Uani 1 1 d . . . . .
C8 C 0.0399(5) 0.5039(3) 0.3853(4) 0.0375(15) Uani 1 1 d . . . . .
C9 C 0.1013(5) 0.5494(2) 0.4096(4) 0.0372(15) Uani 1 1 d . . . . .
C10 C 0.5141(5) 0.6138(3) 0.6513(5) 0.0551(19) Uani 1 1 d . . . . .
H10A H 0.4785 0.6323 0.5962 0.083 Uiso 1 1 calc R U . . .
H10B H 0.5935 0.6143 0.6614 0.083 Uiso 1 1 calc R U . . .
H10C H 0.4960 0.6302 0.7017 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6475(5) 0.5218(3) 0.7540(4) 0.0522(19) Uani 1 1 d . . . . .
H11A H 0.6579 0.4928 0.7965 0.063 Uiso 1 1 calc R U . . .
H11B H 0.6539 0.5539 0.7889 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7381(5) 0.5205(4) 0.7083(4) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.8087 0.5264 0.7526 0.100 Uiso 1 1 calc R U . . .
H12B H 0.7250 0.5472 0.6624 0.100 Uiso 1 1 calc R U . . .
H12C H 0.7388 0.4869 0.6804 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4987(5) 0.4233(3) 0.7085(4) 0.0484(18) Uani 1 1 d . . . . .
H13A H 0.5761 0.4224 0.7426 0.073 Uiso 1 1 calc R U . . .
H13B H 0.4849 0.3979 0.6603 0.073 Uiso 1 1 calc R U . . .
H13C H 0.4536 0.4155 0.7481 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0559(5) 0.4105(3) 0.4310(4) 0.0433(16) Uani 1 1 d . . . . .
H14A H -0.0223 0.4096 0.3994 0.065 Uiso 1 1 calc R U . . .
H14B H 0.0679 0.3962 0.4910 0.065 Uiso 1 1 calc R U . . .
H14C H 0.0962 0.3902 0.3981 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0655(5) 0.4998(3) 0.3116(4) 0.0439(16) Uani 1 1 d . . . . .
H15A H -0.0992 0.5341 0.3000 0.053 Uiso 1 1 calc R U . . .
H15B H -0.1163 0.4773 0.3319 0.053 Uiso 1 1 calc R U . . .
C16 C -0.0520(5) 0.4787(3) 0.2252(4) 0.0527(19) Uani 1 1 d . . . . .
H16A H -0.1233 0.4778 0.1801 0.079 Uiso 1 1 calc R U . . .
H16B H -0.0221 0.4439 0.2352 0.079 Uiso 1 1 calc R U . . .
H16C H -0.0020 0.5007 0.2044 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0718(6) 0.6008(3) 0.3686(5) 0.0537(18) Uani 1 1 d . . . . .
H17A H 0.1254 0.6261 0.4008 0.081 Uiso 1 1 calc R U . . .
H17B H -0.0011 0.6103 0.3722 0.081 Uiso 1 1 calc R U . . .
H17C H 0.0718 0.5997 0.3059 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3424(5) 0.6016(3) 0.4499(4) 0.0491(17) Uani 1 1 d . . . . .
H18A H 0.3850 0.5748 0.4313 0.074 Uiso 1 1 calc R U . . .
H18B H 0.3905 0.6302 0.4762 0.074 Uiso 1 1 calc R U . . .
H18C H 0.2849 0.6138 0.3978 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2389(5) 0.6188(3) 0.5803(4) 0.0458(17) Uani 1 1 d . . . . .
H19A H 0.2077 0.6002 0.6218 0.069 Uiso 1 1 calc R U . . .
H19B H 0.1819 0.6395 0.5398 0.069 Uiso 1 1 calc R U . . .
H19C H 0.2978 0.6412 0.6141 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2743(4) 0.4081(2) 0.5731(3) 0.0318(13) Uani 1 1 d . . . . .
C21 C 0.3009(5) 0.3734(2) 0.5151(4) 0.0357(14) Uani 1 1 d . . . . .
H21 H 0.3307 0.3858 0.4698 0.043 Uiso 1 1 calc R U . . .
C22 C 0.2851(5) 0.3217(2) 0.5218(3) 0.0337(14) Uani 1 1 d . . . . .
H22 H 0.3036 0.2988 0.4811 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2420(4) 0.3025(2) 0.5884(3) 0.0282(13) Uani 1 1 d . . . . .
C24 C 0.2236(5) 0.3370(2) 0.6509(3) 0.0337(14) Uani 1 1 d . . . . .
H24 H 0.1998 0.3245 0.6993 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2394(5) 0.3890(2) 0.6434(4) 0.0334(14) Uani 1 1 d . . . . .
H25 H 0.2264 0.4119 0.6866 0.040 Uiso 1 1 calc R U . . .
P1 P 0.40512(11) 0.17473(6) 0.54507(8) 0.0249(3) Uani 1 1 d . . . . .
P2 P 0.22112(11) 0.23424(6) 0.59690(8) 0.0246(3) Uani 1 1 d . . . . .
P3 P 0.01767(11) 0.18928(6) 0.45130(9) 0.0276(3) Uani 1 1 d . . . . .
C26 C 0.4910(4) 0.2016(2) 0.4796(3) 0.0285(13) Uani 1 1 d . . . . .
C27 C 0.5657(5) 0.2409(3) 0.5081(4) 0.0411(16) Uani 1 1 d . . . . .
H27 H 0.5733 0.2566 0.5644 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6295(5) 0.2577(3) 0.4554(4) 0.0416(16) Uani 1 1 d . . . . .
H28 H 0.6811 0.2844 0.4764 0.050 Uiso 1 1 calc R U . . .
C29 C 0.6192(5) 0.2362(3) 0.3731(4) 0.0407(16) Uani 1 1 d . . . . .
H29 H 0.6633 0.2479 0.3372 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5446(5) 0.1978(3) 0.3437(4) 0.0418(16) Uani 1 1 d . . . . .
H30 H 0.5371 0.1827 0.2868 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4794(5) 0.1803(2) 0.3957(4) 0.0398(15) Uani 1 1 d . . . . .
H31 H 0.4272 0.1540 0.3739 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4813(4) 0.1159(2) 0.5856(3) 0.0268(13) Uani 1 1 d . . . . .
C33 C 0.5893(5) 0.1188(3) 0.6393(4) 0.0371(15) Uani 1 1 d . . . . .
H33 H 0.6225 0.1514 0.6546 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6483(5) 0.0752(3) 0.6702(4) 0.0446(17) Uani 1 1 d . . . . .
H34 H 0.7213 0.0780 0.7074 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6023(5) 0.0270(3) 0.6475(4) 0.0463(17) Uani 1 1 d . . . . .
H35 H 0.6438 -0.0030 0.6680 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4958(5) 0.0235(3) 0.5949(4) 0.0454(16) Uani 1 1 d . . . . .
H36 H 0.4628 -0.0091 0.5797 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4361(5) 0.0686(2) 0.5639(4) 0.0360(14) Uani 1 1 d . . . . .
H37 H 0.3629 0.0659 0.5272 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4356(4) 0.2153(2) 0.6473(3) 0.0318(14) Uani 1 1 d . . . . .
H38A H 0.5015 0.2020 0.6918 0.038 Uiso 1 1 calc R U . . .
H38B H 0.4513 0.2507 0.6319 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3396(4) 0.2160(2) 0.6882(3) 0.0282(13) Uani 1 1 d . . . . .
H39A H 0.3527 0.2412 0.7375 0.034 Uiso 1 1 calc R U . . .
H39B H 0.3289 0.1818 0.7117 0.034 Uiso 1 1 calc R U . . .
C40 C 0.0935(4) 0.2278(2) 0.6269(3) 0.0282(13) Uani 1 1 d . . . . .
H40A H 0.0898 0.1939 0.6543 0.034 Uiso 1 1 calc R U . . .
H40B H 0.0882 0.2547 0.6701 0.034 Uiso 1 1 calc R U . . .
C41 C 0.0006(4) 0.2335(2) 0.5401(3) 0.0323(14) Uani 1 1 d . . . . .
H41A H -0.0013 0.2693 0.5186 0.039 Uiso 1 1 calc R U . . .
H41B H -0.0700 0.2263 0.5522 0.039 Uiso 1 1 calc R U . . .
C42 C -0.0608(4) 0.2227(2) 0.3510(3) 0.0302(13) Uani 1 1 d . . . . .
C43 C -0.0383(5) 0.2736(2) 0.3373(4) 0.0359(14) Uani 1 1 d . . . . .
H43 H 0.0177 0.2909 0.3809 0.043 Uiso 1 1 calc R U . . .
C44 C -0.0963(5) 0.2995(3) 0.2608(4) 0.0453(16) Uani 1 1 d . . . . .
H44 H -0.0806 0.3344 0.2529 0.054 Uiso 1 1 calc R U . . .
C45 C -0.1764(5) 0.2746(3) 0.1966(4) 0.0437(17) Uani 1 1 d . . . . .
H45 H -0.2173 0.2926 0.1451 0.052 Uiso 1 1 calc R U . . .
C46 C -0.1973(5) 0.2237(3) 0.2070(4) 0.0454(17) Uani 1 1 d . . . . .
H46 H -0.2506 0.2061 0.1615 0.055 Uiso 1 1 calc R U . . .
C47 C -0.1405(5) 0.1979(3) 0.2838(3) 0.0379(15) Uani 1 1 d . . . . .
H47 H -0.1561 0.1629 0.2908 0.046 Uiso 1 1 calc R U . . .
C48 C -0.0706(4) 0.1347(2) 0.4571(3) 0.0321(14) Uani 1 1 d . . . . .
C49 C -0.0413(5) 0.0854(2) 0.4406(4) 0.0371(14) Uani 1 1 d . . . . .
H49 H 0.0261 0.0799 0.4274 0.045 Uiso 1 1 calc R U . . .
C50 C -0.1079(5) 0.0441(3) 0.4428(4) 0.0462(17) Uani 1 1 d . . . . .
H50 H -0.0868 0.0106 0.4307 0.055 Uiso 1 1 calc R U . . .
C51 C -0.2051(5) 0.0518(3) 0.4628(4) 0.0488(17) Uani 1 1 d . . . . .
H51 H -0.2504 0.0233 0.4657 0.059 Uiso 1 1 calc R U . . .
C52 C -0.2368(5) 0.1000(3) 0.4784(4) 0.0493(18) Uani 1 1 d . . . . .
H52 H -0.3041 0.1049 0.4920 0.059 Uiso 1 1 calc R U . . .
C53 C -0.1714(5) 0.1417(3) 0.4744(4) 0.0406(16) Uani 1 1 d . . . . .
H53 H -0.1950 0.1753 0.4835 0.049 Uiso 1 1 calc R U . . .
C54 C 0.1950(4) 0.1239(2) 0.5629(4) 0.0281(13) Uani 1 1 d . . . . .
O1 O 0.1817(3) 0.09363(17) 0.6132(3) 0.0427(11) Uani 1 1 d . . . . .
C55 C 0.2070(4) 0.1186(2) 0.3933(4) 0.0308(13) Uani 1 1 d . . . . .
O2 O 0.2077(3) 0.08616(18) 0.3442(3) 0.0447(11) Uani 1 1 d . . . . .
Cl Cl 0.22012(11) 0.23309(6) 0.35675(8) 0.0329(3) 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
Re P1 2.4012(14) . ?
Re P2 2.4157(13) . ?
Re P3 2.4147(14) . ?
Re C54 1.878(6) . ?
Re C55 1.940(6) . ?
Re Cl 2.5068(13) . ?
B N1 1.605(9) . ?
B N2 1.586(8) . ?
B C18 1.624(9) . ?
B C19 1.609(9) . ?
N1 C1 1.347(7) . ?
N1 C4 1.395(8) . ?
N2 C6 1.407(7) . ?
N2 C9 1.354(7) . ?
C1 C2 1.417(9) . ?
C1 C10 1.463(9) . ?
C2 C3 1.385(9) . ?
C2 C11 1.491(8) . ?
C3 C4 1.437(8) . ?
C3 C13 1.491(9) . ?
C4 C5 1.405(8) . ?
C5 C6 1.384(7) . ?
C5 C20 1.472(8) . ?
C6 C7 1.438(7) . ?
C7 C8 1.378(8) . ?
C7 C14 1.493(8) . ?
C8 C9 1.412(9) . ?
C8 C15 1.506(8) . ?
C9 C17 1.488(9) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.523(8) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.511(8) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C20 C21 1.389(8) . ?
C20 C25 1.389(7) . ?
C21 H21 0.950 . ?
C21 C22 1.375(8) . ?
C22 H22 0.950 . ?
C22 C23 1.401(7) . ?
C23 C24 1.396(7) . ?
C23 P2 1.811(6) . ?
C24 H24 0.950 . ?
C24 C25 1.383(8) . ?
C25 H25 0.950 . ?
P1 C26 1.837(5) . ?
P1 C32 1.831(6) . ?
P1 C38 1.863(5) . ?
P2 C39 1.822(5) . ?
P2 C40 1.826(5) . ?
P3 C41 1.864(5) . ?
P3 C42 1.824(6) . ?
P3 C48 1.833(6) . ?
C26 C27 1.385(8) . ?
C26 C31 1.393(8) . ?
C27 H27 0.950 . ?
C27 C28 1.383(8) . ?
C28 H28 0.950 . ?
C28 C29 1.374(8) . ?
C29 H29 0.950 . ?
C29 C30 1.370(9) . ?
C30 H30 0.950 . ?
C30 C31 1.394(8) . ?
C31 H31 0.950 . ?
C32 C33 1.396(7) . ?
C32 C37 1.366(8) . ?
C33 H33 0.950 . ?
C33 C34 1.373(8) . ?
C34 H34 0.950 . ?
C34 C35 1.390(9) . ?
C35 H35 0.950 . ?
C35 C36 1.376(9) . ?
C36 H36 0.950 . ?
C36 C37 1.411(8) . ?
C37 H37 0.950 . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.534(7) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.534(7) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 C43 1.387(8) . ?
C42 C47 1.396(8) . ?
C43 H43 0.950 . ?
C43 C44 1.389(8) . ?
C44 H44 0.950 . ?
C44 C45 1.374(9) . ?
C45 H45 0.950 . ?
C45 C46 1.375(9) . ?
C46 H46 0.950 . ?
C46 C47 1.386(8) . ?
C47 H47 0.950 . ?
C48 C49 1.385(8) . ?
C48 C53 1.400(8) . ?
C49 H49 0.950 . ?
C49 C50 1.380(8) . ?
C50 H50 0.950 . ?
C50 C51 1.377(9) . ?
C51 H51 0.950 . ?
C51 C52 1.365(10) . ?
C52 H52 0.950 . ?
C52 C53 1.384(9) . ?
C53 H53 0.950 . ?
C54 O1 1.161(6) . ?
C55 O2 1.144(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re P2 80.37(5) . . ?
P1 Re P3 161.81(5) . . ?
P1 Re C54 91.02(17) . . ?
P1 Re C55 97.51(16) . . ?
P1 Re Cl 92.61(5) . . ?
P2 Re P3 81.45(5) . . ?
P2 Re C54 85.10(17) . . ?
P2 Re C55 174.63(17) . . ?
P2 Re Cl 99.16(5) . . ?
P3 Re C54 86.66(17) . . ?
P3 Re C55 100.53(16) . . ?
P3 Re Cl 91.03(5) . . ?
C54 Re C55 90.0(2) . . ?
C54 Re Cl 174.82(16) . . ?
C55 Re Cl 85.84(17) . . ?
N1 B N2 105.1(5) . . ?
N1 B C18 107.6(5) . . ?
N1 B C19 108.0(5) . . ?
N2 B C18 109.5(5) . . ?
N2 B C19 108.8(5) . . ?
C18 B C19 117.3(6) . . ?
B N1 C1 126.5(6) . . ?
B N1 C4 125.7(5) . . ?
C1 N1 C4 107.7(5) . . ?
B N2 C6 125.0(5) . . ?
B N2 C9 127.4(5) . . ?
C6 N2 C9 107.5(5) . . ?
N1 C1 C2 109.8(6) . . ?
N1 C1 C10 125.4(6) . . ?
C2 C1 C10 124.8(6) . . ?
C1 C2 C3 108.1(6) . . ?
C1 C2 C11 125.2(7) . . ?
C3 C2 C11 126.8(7) . . ?
C2 C3 C4 105.8(6) . . ?
C2 C3 C13 126.0(6) . . ?
C4 C3 C13 128.2(6) . . ?
N1 C4 C3 108.7(5) . . ?
N1 C4 C5 120.9(5) . . ?
C3 C4 C5 130.3(6) . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 C20 120.1(5) . . ?
C6 C5 C20 118.6(5) . . ?
N2 C6 C5 122.0(5) . . ?
N2 C6 C7 108.0(5) . . ?
C5 C6 C7 129.9(5) . . ?
C6 C7 C8 106.4(5) . . ?
C6 C7 C14 129.8(5) . . ?
C8 C7 C14 123.8(5) . . ?
C7 C8 C9 108.3(5) . . ?
C7 C8 C15 126.7(6) . . ?
C9 C8 C15 124.9(6) . . ?
N2 C9 C8 109.7(6) . . ?
N2 C9 C17 124.2(6) . . ?
C8 C9 C17 126.1(6) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.8 . . ?
C2 C11 H11B 108.8 . . ?
C2 C11 C12 113.8(5) . . ?
H11A C11 H11B 107.7 . . ?
H11A C11 C12 108.8 . . ?
H11B C11 C12 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.8 . . ?
C8 C15 H15B 108.8 . . ?
C8 C15 C16 114.0(5) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.8 . . ?
H15B C15 C16 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 H18A 109.5 . . ?
B C18 H18B 109.5 . . ?
B C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B C19 H19A 109.5 . . ?
B C19 H19B 109.5 . . ?
B C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 120.6(5) . . ?
C5 C20 C25 121.0(5) . . ?
C21 C20 C25 118.4(6) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(5) . . ?
H21 C21 C22 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
H22 C22 C23 119.8 . . ?
C22 C23 C24 117.9(6) . . ?
C22 C23 P2 120.2(4) . . ?
C24 C23 P2 121.8(4) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(5) . . ?
H24 C24 C25 119.4 . . ?
C20 C25 C24 120.4(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
Re P1 C26 118.48(17) . . ?
Re P1 C32 120.84(19) . . ?
Re P1 C38 108.54(17) . . ?
C26 P1 C32 99.8(2) . . ?
C26 P1 C38 104.3(3) . . ?
C32 P1 C38 102.7(3) . . ?
Re P2 C23 125.10(17) . . ?
Re P2 C39 106.04(18) . . ?
Re P2 C40 105.91(18) . . ?
C23 P2 C39 102.0(3) . . ?
C23 P2 C40 105.6(3) . . ?
C39 P2 C40 112.2(2) . . ?
Re P3 C41 107.78(17) . . ?
Re P3 C42 121.55(18) . . ?
Re P3 C48 117.49(19) . . ?
C41 P3 C42 101.0(3) . . ?
C41 P3 C48 103.9(3) . . ?
C42 P3 C48 102.7(3) . . ?
P1 C26 C27 124.7(4) . . ?
P1 C26 C31 116.8(4) . . ?
C27 C26 C31 118.5(5) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(6) . . ?
H27 C27 C28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(6) . . ?
H28 C28 C29 119.6 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.1(5) . . ?
H29 C29 C30 120.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.1(6) . . ?
H30 C30 C31 119.5 . . ?
C26 C31 C30 119.8(6) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
P1 C32 C33 119.9(5) . . ?
P1 C32 C37 121.8(4) . . ?
C33 C32 C37 118.2(5) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(6) . . ?
H33 C33 C34 119.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
H34 C34 C35 119.7 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.1(6) . . ?
H35 C35 C36 120.4 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(6) . . ?
H36 C36 C37 120.2 . . ?
C32 C37 C36 121.4(6) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
P1 C38 H38A 109.3 . . ?
P1 C38 H38B 109.3 . . ?
P1 C38 C39 111.5(4) . . ?
H38A C38 H38B 108.0 . . ?
H38A C38 C39 109.3 . . ?
H38B C38 C39 109.3 . . ?
P2 C39 C38 105.1(3) . . ?
P2 C39 H39A 110.7 . . ?
P2 C39 H39B 110.7 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
P2 C40 H40A 110.4 . . ?
P2 C40 H40B 110.4 . . ?
P2 C40 C41 106.6(3) . . ?
H40A C40 H40B 108.6 . . ?
H40A C40 C41 110.4 . . ?
H40B C40 C41 110.4 . . ?
P3 C41 C40 111.9(4) . . ?
P3 C41 H41A 109.2 . . ?
P3 C41 H41B 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
P3 C42 C43 120.2(4) . . ?
P3 C42 C47 121.9(5) . . ?
C43 C42 C47 117.8(5) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.0(6) . . ?
H43 C43 C44 119.5 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(7) . . ?
H44 C44 C45 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(6) . . ?
H45 C45 C46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(6) . . ?
H46 C46 C47 120.0 . . ?
C42 C47 C46 121.0(7) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
P3 C48 C49 120.7(4) . . ?
P3 C48 C53 121.3(5) . . ?
C49 C48 C53 117.9(6) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.4(6) . . ?
H49 C49 C50 119.3 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.5(7) . . ?
H50 C50 C51 120.2 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.4(7) . . ?
H51 C51 C52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.3(6) . . ?
H52 C52 C53 119.8 . . ?
C48 C53 C52 120.4(7) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
Re C54 O1 177.8(5) . . ?
Re C55 O2 178.0(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
N2 B N1 C1 175.8(5) . . . . ?
N2 B N1 C4 -0.9(7) . . . . ?
C18 B N1 C1 59.3(7) . . . . ?
C18 B N1 C4 -117.5(6) . . . . ?
C19 B N1 C1 -68.2(7) . . . . ?
C19 B N1 C4 115.0(6) . . . . ?
N1 B N2 C6 -0.2(7) . . . . ?
N1 B N2 C9 -176.5(5) . . . . ?
C18 B N2 C6 115.1(6) . . . . ?
C18 B N2 C9 -61.3(7) . . . . ?
C19 B N2 C6 -115.6(6) . . . . ?
C19 B N2 C9 68.0(7) . . . . ?
B N1 C1 C2 -176.6(5) . . . . ?
B N1 C1 C10 5.2(9) . . . . ?
C4 N1 C1 C2 0.6(6) . . . . ?
C4 N1 C1 C10 -177.5(6) . . . . ?
N1 C1 C2 C3 -1.2(7) . . . . ?
N1 C1 C2 C11 179.4(5) . . . . ?
C10 C1 C2 C3 177.0(6) . . . . ?
C10 C1 C2 C11 -2.4(10) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C13 -176.3(6) . . . . ?
C11 C2 C3 C4 -179.4(5) . . . . ?
C11 C2 C3 C13 3.1(10) . . . . ?
B N1 C4 C3 177.4(5) . . . . ?
B N1 C4 C5 -0.1(8) . . . . ?
C1 N1 C4 C3 0.1(6) . . . . ?
C1 N1 C4 C5 -177.3(5) . . . . ?
C2 C3 C4 N1 -0.9(6) . . . . ?
C2 C3 C4 C5 176.3(6) . . . . ?
C13 C3 C4 N1 176.6(5) . . . . ?
C13 C3 C4 C5 -6.2(10) . . . . ?
N1 C4 C5 C6 2.4(8) . . . . ?
N1 C4 C5 C20 179.3(5) . . . . ?
C3 C4 C5 C6 -174.5(5) . . . . ?
C3 C4 C5 C20 2.5(9) . . . . ?
C4 C5 C6 N2 -3.5(8) . . . . ?
C4 C5 C6 C7 179.7(5) . . . . ?
C20 C5 C6 N2 179.5(5) . . . . ?
C20 C5 C6 C7 2.7(9) . . . . ?
B N2 C6 C5 2.3(8) . . . . ?
B N2 C6 C7 179.7(5) . . . . ?
C9 N2 C6 C5 179.3(5) . . . . ?
C9 N2 C6 C7 -3.3(6) . . . . ?
N2 C6 C7 C8 3.2(6) . . . . ?
N2 C6 C7 C14 -179.5(5) . . . . ?
C5 C6 C7 C8 -179.7(5) . . . . ?
C5 C6 C7 C14 -2.4(10) . . . . ?
C6 C7 C8 C9 -1.9(6) . . . . ?
C6 C7 C8 C15 175.7(5) . . . . ?
C14 C7 C8 C9 -179.4(5) . . . . ?
C14 C7 C8 C15 -1.8(9) . . . . ?
B N2 C9 C8 179.0(5) . . . . ?
B N2 C9 C17 -0.3(9) . . . . ?
C6 N2 C9 C8 2.1(6) . . . . ?
C6 N2 C9 C17 -177.2(5) . . . . ?
C7 C8 C9 N2 -0.1(7) . . . . ?
C7 C8 C9 C17 179.2(6) . . . . ?
C15 C8 C9 N2 -177.8(5) . . . . ?
C15 C8 C9 C17 1.5(10) . . . . ?
C1 C2 C11 C12 -82.5(9) . . . . ?
C3 C2 C11 C12 98.2(8) . . . . ?
C7 C8 C15 C16 -78.2(8) . . . . ?
C9 C8 C15 C16 99.1(8) . . . . ?
C4 C5 C20 C21 -98.6(7) . . . . ?
C4 C5 C20 C25 83.5(7) . . . . ?
C6 C5 C20 C21 78.4(7) . . . . ?
C6 C5 C20 C25 -99.4(6) . . . . ?
C5 C20 C21 C22 -172.7(6) . . . . ?
C25 C20 C21 C22 5.3(9) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C21 C22 C23 C24 -4.6(8) . . . . ?
C21 C22 C23 P2 179.9(4) . . . . ?
C22 C23 C24 C25 4.9(8) . . . . ?
P2 C23 C24 C25 -179.8(4) . . . . ?
C23 C24 C25 C20 0.0(9) . . . . ?
C5 C20 C25 C24 172.9(5) . . . . ?
C21 C20 C25 C24 -5.0(9) . . . . ?
C22 C23 P2 Re -19.0(5) . . . . ?
C22 C23 P2 C39 100.6(5) . . . . ?
C22 C23 P2 C40 -142.0(4) . . . . ?
C24 C23 P2 Re 165.8(4) . . . . ?
C24 C23 P2 C39 -74.6(5) . . . . ?
C24 C23 P2 C40 42.8(5) . . . . ?
Re P1 C26 C27 125.1(5) . . . . ?
Re P1 C26 C31 -55.2(5) . . . . ?
C32 P1 C26 C27 -101.7(5) . . . . ?
C32 P1 C26 C31 78.1(5) . . . . ?
C38 P1 C26 C27 4.3(6) . . . . ?
C38 P1 C26 C31 -176.0(5) . . . . ?
P1 C26 C27 C28 177.9(5) . . . . ?
C31 C26 C27 C28 -1.8(9) . . . . ?
C26 C27 C28 C29 0.9(10) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
P1 C26 C31 C30 -177.9(5) . . . . ?
C27 C26 C31 C30 1.8(9) . . . . ?
C29 C30 C31 C26 -1.0(10) . . . . ?
Re P1 C32 C33 -167.2(3) . . . . ?
Re P1 C32 C37 13.7(5) . . . . ?
C26 P1 C32 C33 61.0(5) . . . . ?
C26 P1 C32 C37 -118.1(5) . . . . ?
C38 P1 C32 C33 -46.3(5) . . . . ?
C38 P1 C32 C37 134.6(5) . . . . ?
P1 C32 C33 C34 -179.7(4) . . . . ?
C37 C32 C33 C34 -0.6(8) . . . . ?
C32 C33 C34 C35 1.0(9) . . . . ?
C33 C34 C35 C36 -1.3(9) . . . . ?
C34 C35 C36 C37 1.0(9) . . . . ?
P1 C32 C37 C36 179.5(4) . . . . ?
C33 C32 C37 C36 0.4(8) . . . . ?
C35 C36 C37 C32 -0.6(9) . . . . ?
Re P1 C38 C39 26.7(4) . . . . ?
C26 P1 C38 C39 153.9(4) . . . . ?
C32 P1 C38 C39 -102.3(4) . . . . ?
P1 C38 C39 P2 -52.8(5) . . . . ?
Re P2 C39 C38 56.0(4) . . . . ?
C23 P2 C39 C38 -76.3(4) . . . . ?
C40 P2 C39 C38 171.1(4) . . . . ?
Re P2 C40 C41 -53.5(4) . . . . ?
C23 P2 C40 C41 81.0(4) . . . . ?
C39 P2 C40 C41 -168.7(4) . . . . ?
P2 C40 C41 P3 52.4(5) . . . . ?
Re P3 C41 C40 -27.6(4) . . . . ?
C42 P3 C41 C40 -156.0(4) . . . . ?
C48 P3 C41 C40 97.8(4) . . . . ?
Re P3 C42 C43 -65.1(5) . . . . ?
Re P3 C42 C47 111.4(4) . . . . ?
C41 P3 C42 C43 53.9(5) . . . . ?
C41 P3 C42 C47 -129.7(5) . . . . ?
C48 P3 C42 C43 161.0(5) . . . . ?
C48 P3 C42 C47 -22.5(5) . . . . ?
P3 C42 C43 C44 179.2(4) . . . . ?
C47 C42 C43 C44 2.6(8) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C43 C44 C45 C46 -1.6(9) . . . . ?
C44 C45 C46 C47 2.5(9) . . . . ?
C45 C46 C47 C42 -0.8(9) . . . . ?
P3 C42 C47 C46 -178.3(4) . . . . ?
C43 C42 C47 C46 -1.7(8) . . . . ?
Re P3 C48 C49 -26.4(5) . . . . ?
Re P3 C48 C53 156.5(4) . . . . ?
C41 P3 C48 C49 -145.3(5) . . . . ?
C41 P3 C48 C53 37.5(5) . . . . ?
C42 P3 C48 C49 109.8(5) . . . . ?
C42 P3 C48 C53 -67.3(5) . . . . ?
P3 C48 C49 C50 -178.6(4) . . . . ?
C53 C48 C49 C50 -1.4(9) . . . . ?
C48 C49 C50 C51 -0.7(9) . . . . ?
C49 C50 C51 C52 1.4(10) . . . . ?
C50 C51 C52 C53 -0.1(10) . . . . ?
C51 C52 C53 C48 -2.0(9) . . . . ?
P3 C48 C53 C52 179.9(4) . . . . ?
C49 C48 C53 C52 2.7(8) . . . . ?

_refine_diff_density_max         2.240
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1001450'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh120152

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H33 O3 P3 Re +, C F3 O3 S-'
_chemical_formula_sum            'C38 H33 F3 O6 P3 Re S'
_chemical_formula_weight         953.81

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1353(3)
_cell_length_b                   11.9377(5)
_cell_length_c                   16.5611(8)
_cell_angle_alpha                97.774(4)
_cell_angle_beta                 96.016(3)
_cell_angle_gamma                112.238(4)
_cell_volume                     1810.90(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6521
_cell_measurement_theta_min      3.3613
_cell_measurement_theta_max      28.4844

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.608
_shelx_estimated_absorpt_T_min   0.313
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube with Enhance optics'
_diffrn_measurement_device_type  'Agilent Technologies Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            15057
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         28.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7542
_reflns_number_gt                6893
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+5.7731P] 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     SHELXL
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7542
_refine_ls_number_parameters     525
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.153
_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
Re Re 0.71965(2) 0.52009(2) 0.31539(2) 0.01709(8) Uani 1 1 d . . . . .
P1 P 0.50618(13) 0.54680(11) 0.24962(8) 0.0200(3) Uani 1 1 d . . . . .
P2 P 0.75272(13) 0.48298(11) 0.17240(8) 0.0204(3) Uani 1 1 d . . . . .
P3 P 0.60582(13) 0.29283(11) 0.28611(8) 0.0176(2) Uani 1 1 d . . . . .
C1 C 0.4730(5) 0.6788(5) 0.2976(4) 0.0261(11) Uani 1 1 d . . . . .
C2 C 0.4322(7) 0.7487(6) 0.2470(4) 0.0430(16) Uani 1 1 d . . . . .
H2 H 0.4281 0.7311 0.1889 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3978(8) 0.8442(6) 0.2822(5) 0.0537(19) Uani 1 1 d . . . . .
H3 H 0.3676 0.8906 0.2478 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4070(7) 0.8722(5) 0.3670(4) 0.0382(14) Uani 1 1 d . . . . .
H4 H 0.3812 0.9363 0.3909 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4535(8) 0.8070(6) 0.4156(4) 0.0465(16) Uani 1 1 d . . . . .
H5 H 0.4636 0.8275 0.4741 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4865(7) 0.7103(6) 0.3804(4) 0.0376(14) Uani 1 1 d . . . . .
H6 H 0.5192 0.6657 0.4153 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3255(5) 0.4223(4) 0.2291(3) 0.0217(10) Uani 1 1 d . . . . .
C8 C 0.2640(5) 0.3498(5) 0.1509(4) 0.0274(11) Uani 1 1 d . . . . .
H8 H 0.3158 0.3650 0.1062 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1279(6) 0.2556(5) 0.1379(4) 0.0315(12) Uani 1 1 d . . . . .
H9 H 0.0864 0.2067 0.0843 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0518(6) 0.2323(5) 0.2030(4) 0.0302(12) Uani 1 1 d . . . . .
H10 H -0.0406 0.1662 0.1945 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1113(6) 0.3058(5) 0.2798(4) 0.0310(12) Uani 1 1 d . . . . .
H11 H 0.0583 0.2920 0.3241 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2478(6) 0.3997(5) 0.2933(3) 0.0279(11) Uani 1 1 d . . . . .
H12 H 0.2884 0.4488 0.3469 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5456(5) 0.5816(5) 0.1480(3) 0.0246(11) Uani 1 1 d . . . . .
H13A H 0.4549 0.5717 0.1131 0.030 Uiso 1 1 calc R U . . .
H13B H 0.6138 0.6688 0.1553 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6102(5) 0.5001(5) 0.1031(3) 0.0245(11) Uani 1 1 d . . . . .
H14A H 0.6512 0.5366 0.0565 0.029 Uiso 1 1 calc R U . . .
H14B H 0.5327 0.4178 0.0800 0.029 Uiso 1 1 calc R U . . .
C15 C 0.9180(5) 0.5735(5) 0.1384(3) 0.0245(11) Uani 1 1 d . . . . .
C16 C 0.9402(6) 0.6917(5) 0.1278(4) 0.0339(13) Uani 1 1 d . . . . .
H16 H 0.8715 0.7246 0.1409 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0619(7) 0.7628(6) 0.0983(4) 0.0400(15) Uani 1 1 d . . . . .
H17 H 1.0754 0.8435 0.0905 0.048 Uiso 1 1 calc R U . . .
C18 C 1.1626(6) 0.7163(6) 0.0806(4) 0.0399(15) Uani 1 1 d . . . . .
H18 H 1.2466 0.7653 0.0611 0.048 Uiso 1 1 calc R U . . .
C19 C 1.1418(7) 0.5987(7) 0.0909(5) 0.0491(17) Uani 1 1 d . . . . .
H19 H 1.2110 0.5665 0.0779 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0195(6) 0.5265(6) 0.1205(4) 0.0382(14) Uani 1 1 d . . . . .
H20 H 1.0062 0.4458 0.1283 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7223(6) 0.3203(4) 0.1427(3) 0.0250(11) Uani 1 1 d . . . . .
H21A H 0.7079 0.2969 0.0818 0.030 Uiso 1 1 calc R U . . .
H21B H 0.8074 0.3067 0.1667 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5892(5) 0.2423(4) 0.1746(3) 0.0230(10) Uani 1 1 d . . . . .
H22A H 0.5763 0.1549 0.1630 0.028 Uiso 1 1 calc R U . . .
H22B H 0.5028 0.2486 0.1453 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7107(5) 0.2184(4) 0.3369(3) 0.0208(10) Uani 1 1 d . . . . .
C24 C 0.7175(5) 0.1116(5) 0.2973(4) 0.0266(11) Uani 1 1 d . . . . .
H24 H 0.6751 0.0797 0.2407 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7865(6) 0.0502(5) 0.3400(4) 0.0340(13) Uani 1 1 d . . . . .
H25 H 0.7927 -0.0222 0.3122 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8456(6) 0.0948(6) 0.4224(4) 0.0354(13) Uani 1 1 d . . . . .
H26 H 0.8909 0.0522 0.4518 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8390(6) 0.2007(6) 0.4622(4) 0.0347(13) Uani 1 1 d . . . . .
H27 H 0.8790 0.2309 0.5192 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7740(6) 0.2637(5) 0.4192(4) 0.0316(12) Uani 1 1 d . . . . .
H28 H 0.7730 0.3386 0.4465 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4277(5) 0.2079(4) 0.3110(3) 0.0213(10) Uani 1 1 d . . . . .
C30 C 0.4027(6) 0.2343(5) 0.3905(4) 0.0289(12) Uani 1 1 d . . . . .
H30 H 0.4742 0.3019 0.4289 0.035 Uiso 1 1 calc R U . . .
C31 C 0.2770(6) 0.1649(5) 0.4149(4) 0.0335(13) Uani 1 1 d . . . . .
H31 H 0.2621 0.1841 0.4699 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1719(6) 0.0671(5) 0.3595(4) 0.0325(13) Uani 1 1 d . . . . .
H32 H 0.0849 0.0184 0.3764 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1931(6) 0.0405(5) 0.2806(4) 0.0343(13) Uani 1 1 d . . . . .
H33 H 0.1200 -0.0263 0.2425 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3201(5) 0.1097(5) 0.2552(4) 0.0280(12) Uani 1 1 d . . . . .
H34 H 0.3339 0.0903 0.2000 0.034 Uiso 1 1 calc R U . . .
C35 C 0.9072(5) 0.5160(4) 0.3529(3) 0.0251(11) Uani 1 1 d . . . . .
O1 O 1.0206(4) 0.5223(4) 0.3758(3) 0.0429(11) Uani 1 1 d . . . . .
C36 C 0.6787(5) 0.5314(4) 0.4292(4) 0.0233(11) Uani 1 1 d . . . . .
O2 O 0.6610(5) 0.5385(4) 0.4949(3) 0.0368(9) Uani 1 1 d . . . . .
C37 C 0.8185(5) 0.6990(5) 0.3297(3) 0.0276(12) Uani 1 1 d . . . . .
O3 O 0.8787(4) 0.8019(3) 0.3388(3) 0.0463(12) Uani 1 1 d . . . . .
C38 C 0.2658(7) 0.0235(7) -0.0240(4) 0.0603(17) Uani 1 1 d D U . . .
S S 0.3575(3) 0.1357(2) -0.07082(15) 0.0810(7) Uani 1 1 d D U . . .
F1 F 0.2956(15) 0.0424(14) 0.0554(5) 0.089(5) Uani 0.489(14) 1 d D U P A 1
F2 F 0.1204(9) 0.0082(13) -0.0358(10) 0.110(5) Uani 0.489(14) 1 d D U P A 1
F3 F 0.2557(19) -0.0856(9) -0.0576(10) 0.076(5) Uani 0.489(14) 1 d D U P A 1
O4 O 0.4990(10) 0.1480(17) -0.0615(10) 0.105(5) Uani 0.489(14) 1 d D U P A 1
O5 O 0.3408(15) 0.2456(7) -0.0164(6) 0.065(3) Uani 0.489(14) 1 d D U P A 1
O6 O 0.2651(12) 0.1089(10) -0.1504(6) 0.045(3) Uani 0.489(14) 1 d D U P A 1
F1' F 0.3473(14) 0.0178(11) 0.0472(6) 0.076(4) Uani 0.511(14) 1 d D U P A 2
F2' F 0.1521(14) 0.0288(12) 0.0044(10) 0.098(4) Uani 0.511(14) 1 d D U P A 2
F3' F 0.2226(15) -0.0902(7) -0.0668(8) 0.050(3) Uani 0.511(14) 1 d D U P A 2
O4' O 0.4624(10) 0.0732(11) -0.1054(8) 0.071(3) Uani 0.511(14) 1 d D U P A 2
O5' O 0.4462(17) 0.2404(8) -0.0171(6) 0.099(5) Uani 0.511(14) 1 d D U P A 2
O6' O 0.2469(17) 0.1223(16) -0.1382(8) 0.121(7) Uani 0.511(14) 1 d D U P A 2


_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
Re P1 2.4680(12) . ?
Re P2 2.4313(13) . ?
Re P3 2.4666(12) . ?
Re C35 1.957(5) . ?
Re C36 1.971(6) . ?
Re C37 1.954(6) . ?
P1 C1 1.829(5) . ?
P1 C7 1.831(5) . ?
P1 C13 1.835(5) . ?
P2 C14 1.840(5) . ?
P2 C15 1.812(5) . ?
P2 C21 1.834(5) . ?
P3 C22 1.833(5) . ?
P3 C23 1.831(5) . ?
P3 C29 1.828(5) . ?
C1 C2 1.395(8) . ?
C1 C6 1.351(8) . ?
C2 H2 0.950 . ?
C2 C3 1.387(9) . ?
C3 H3 0.950 . ?
C3 C4 1.384(10) . ?
C4 H4 0.950 . ?
C4 C5 1.358(9) . ?
C5 H5 0.950 . ?
C5 C6 1.391(8) . ?
C6 H6 0.950 . ?
C7 C8 1.390(7) . ?
C7 C12 1.384(7) . ?
C8 H8 0.950 . ?
C8 C9 1.382(7) . ?
C9 H9 0.950 . ?
C9 C10 1.389(8) . ?
C10 H10 0.950 . ?
C10 C11 1.374(8) . ?
C11 H11 0.950 . ?
C11 C12 1.383(7) . ?
C12 H12 0.950 . ?
C13 H13A 0.990 . ?
C13 H13B 0.990 . ?
C13 C14 1.522(7) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.381(8) . ?
C15 C20 1.384(8) . ?
C16 H16 0.950 . ?
C16 C17 1.387(8) . ?
C17 H17 0.950 . ?
C17 C18 1.372(9) . ?
C18 H18 0.950 . ?
C18 C19 1.375(10) . ?
C19 H19 0.950 . ?
C19 C20 1.397(9) . ?
C20 H20 0.950 . ?
C21 H21A 0.990 . ?
C21 H21B 0.990 . ?
C21 C22 1.515(7) . ?
C22 H22A 0.990 . ?
C22 H22B 0.990 . ?
C23 C24 1.383(7) . ?
C23 C28 1.385(8) . ?
C24 H24 0.950 . ?
C24 C25 1.397(7) . ?
C25 H25 0.950 . ?
C25 C26 1.377(9) . ?
C26 H26 0.950 . ?
C26 C27 1.372(8) . ?
C27 H27 0.950 . ?
C27 C28 1.389(8) . ?
C28 H28 0.950 . ?
C29 C30 1.385(8) . ?
C29 C34 1.394(7) . ?
C30 H30 0.950 . ?
C30 C31 1.368(7) . ?
C31 H31 0.950 . ?
C31 C32 1.380(8) . ?
C32 H32 0.950 . ?
C32 C33 1.361(9) . ?
C33 H33 0.950 . ?
C33 C34 1.385(8) . ?
C34 H34 0.950 . ?
C35 O1 1.143(6) . ?
C36 O2 1.117(7) . ?
C37 O3 1.126(6) . ?
C38 S 1.659(9) . ?
C38 F1 1.287(10) . ?
C38 F2 1.404(10) . ?
C38 F3 1.307(10) . ?
C38 F1' 1.391(10) . ?
C38 F2' 1.309(10) . ?
C38 F3' 1.327(9) . ?
S O4 1.375(9) . ?
S O5 1.562(9) . ?
S O6 1.455(8) . ?
S O4' 1.622(9) . ?
S O5' 1.358(8) . ?
S O6' 1.442(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re P2 81.88(4) . . ?
P1 Re P3 95.12(4) . . ?
P1 Re C35 169.49(16) . . ?
P1 Re C36 97.48(14) . . ?
P1 Re C37 85.76(15) . . ?
P2 Re P3 80.92(4) . . ?
P2 Re C35 90.22(16) . . ?
P2 Re C36 173.86(14) . . ?
P2 Re C37 94.06(17) . . ?
P3 Re C35 90.43(15) . . ?
P3 Re C36 93.08(14) . . ?
P3 Re C37 174.70(16) . . ?
C35 Re C36 91.1(2) . . ?
C35 Re C37 87.9(2) . . ?
C36 Re C37 92.0(2) . . ?
Re P1 C1 116.81(17) . . ?
Re P1 C7 121.69(16) . . ?
Re P1 C13 105.25(17) . . ?
C1 P1 C7 102.4(2) . . ?
C1 P1 C13 103.4(2) . . ?
C7 P1 C13 105.4(2) . . ?
Re P2 C14 110.32(17) . . ?
Re P2 C15 121.59(17) . . ?
Re P2 C21 108.37(17) . . ?
C14 P2 C15 103.8(2) . . ?
C14 P2 C21 104.1(2) . . ?
C15 P2 C21 107.3(2) . . ?
Re P3 C22 107.24(16) . . ?
Re P3 C23 114.67(16) . . ?
Re P3 C29 121.87(16) . . ?
C22 P3 C23 106.3(2) . . ?
C22 P3 C29 105.3(2) . . ?
C23 P3 C29 100.2(2) . . ?
P1 C1 C2 119.0(4) . . ?
P1 C1 C6 121.9(4) . . ?
C2 C1 C6 119.1(5) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.5(6) . . ?
H2 C2 C3 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(6) . . ?
H3 C3 C4 119.8 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(6) . . ?
H4 C4 C5 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
H5 C5 C6 119.8 . . ?
C1 C6 C5 121.2(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
P1 C7 C8 122.0(4) . . ?
P1 C7 C12 119.0(4) . . ?
C8 C7 C12 119.0(5) . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.4(5) . . ?
H8 C8 C9 119.8 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
H9 C9 C10 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(5) . . ?
H10 C10 C11 120.3 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(5) . . ?
H11 C11 C12 119.7 . . ?
C7 C12 C11 120.4(5) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
P1 C13 H13A 108.8 . . ?
P1 C13 H13B 108.8 . . ?
P1 C13 C14 113.7(3) . . ?
H13A C13 H13B 107.7 . . ?
H13A C13 C14 108.8 . . ?
H13B C13 C14 108.8 . . ?
P2 C14 C13 111.7(4) . . ?
P2 C14 H14A 109.3 . . ?
P2 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
P2 C15 C16 118.4(4) . . ?
P2 C15 C20 122.1(4) . . ?
C16 C15 C20 119.5(5) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(6) . . ?
H16 C16 C17 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
H17 C17 C18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(6) . . ?
H18 C18 C19 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(6) . . ?
H19 C19 C20 119.7 . . ?
C15 C20 C19 119.5(6) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
P2 C21 H21A 110.0 . . ?
P2 C21 H21B 110.0 . . ?
P2 C21 C22 108.6(3) . . ?
H21A C21 H21B 108.3 . . ?
H21A C21 C22 110.0 . . ?
H21B C21 C22 110.0 . . ?
P3 C22 C21 111.0(3) . . ?
P3 C22 H22A 109.4 . . ?
P3 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
P3 C23 C24 121.6(4) . . ?
P3 C23 C28 119.3(4) . . ?
C24 C23 C28 118.9(5) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
H24 C24 C25 119.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
H25 C25 C26 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
H26 C26 C27 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
H27 C27 C28 120.0 . . ?
C23 C28 C27 120.7(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
P3 C29 C30 118.9(4) . . ?
P3 C29 C34 122.5(4) . . ?
C30 C29 C34 118.4(5) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.3(5) . . ?
H30 C30 C31 119.4 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(5) . . ?
H31 C31 C32 120.1 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
H32 C32 C33 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(5) . . ?
H33 C33 C34 119.6 . . ?
C29 C34 C33 119.8(5) . . ?
C29 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
Re C35 O1 175.3(4) . . ?
Re C36 O2 177.2(4) . . ?
Re C37 O3 178.2(5) . . ?
S C38 F1 117.6(7) . . ?
S C38 F2 108.4(8) . . ?
S C38 F3 114.2(8) . . ?
S C38 F1' 113.0(7) . . ?
S C38 F2' 117.6(7) . . ?
S C38 F3' 115.7(7) . . ?
F1 C38 F2 101.1(8) . . ?
F1 C38 F3 111.6(10) . . ?
F2 C38 F3 101.7(9) . . ?
F1' C38 F2' 101.3(8) . . ?
F1' C38 F3' 101.5(8) . . ?
F2' C38 F3' 105.6(9) . . ?
C38 S O4 108.4(6) . . ?
C38 S O5 98.8(4) . . ?
C38 S O6 103.7(5) . . ?
C38 S O4' 96.9(4) . . ?
C38 S O5' 113.0(5) . . ?
C38 S O6' 100.5(7) . . ?
O4 S O5 111.6(7) . . ?
O4 S O6 124.0(8) . . ?
O5 S O6 107.1(6) . . ?
O4' S O5' 105.6(7) . . ?
O4' S O6' 108.8(7) . . ?
O5' S O6' 127.8(8) . . ?

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
Re P1 C1 C2 137.3(4) . . . . ?
Re P1 C1 C6 -42.8(5) . . . . ?
C7 P1 C1 C2 -87.2(5) . . . . ?
C7 P1 C1 C6 92.7(5) . . . . ?
C13 P1 C1 C2 22.2(5) . . . . ?
C13 P1 C1 C6 -157.9(5) . . . . ?
P1 C1 C2 C3 175.9(5) . . . . ?
C6 C1 C2 C3 -4.0(9) . . . . ?
C1 C2 C3 C4 1.6(11) . . . . ?
C2 C3 C4 C5 1.5(11) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
P1 C1 C6 C5 -176.6(5) . . . . ?
C2 C1 C6 C5 3.3(9) . . . . ?
C4 C5 C6 C1 -0.2(10) . . . . ?
Re P1 C7 C8 -100.7(4) . . . . ?
Re P1 C7 C12 79.3(4) . . . . ?
C1 P1 C7 C8 126.6(4) . . . . ?
C1 P1 C7 C12 -53.5(5) . . . . ?
C13 P1 C7 C8 18.7(5) . . . . ?
C13 P1 C7 C12 -161.4(4) . . . . ?
P1 C7 C8 C9 179.2(4) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 1.8(8) . . . . ?
C9 C10 C11 C12 -2.2(8) . . . . ?
C10 C11 C12 C7 1.1(8) . . . . ?
P1 C7 C12 C11 -179.6(4) . . . . ?
C8 C7 C12 C11 0.3(8) . . . . ?
Re P1 C13 C14 43.9(4) . . . . ?
C1 P1 C13 C14 167.0(4) . . . . ?
C7 P1 C13 C14 -85.9(4) . . . . ?
P1 C13 C14 P2 -44.7(4) . . . . ?
Re P2 C14 C13 23.6(4) . . . . ?
C15 P2 C14 C13 -108.2(4) . . . . ?
C21 P2 C14 C13 139.7(4) . . . . ?
Re P2 C15 C16 -76.0(5) . . . . ?
Re P2 C15 C20 106.0(5) . . . . ?
C14 P2 C15 C16 48.8(5) . . . . ?
C14 P2 C15 C20 -129.2(5) . . . . ?
C21 P2 C15 C16 158.6(5) . . . . ?
C21 P2 C15 C20 -19.4(6) . . . . ?
P2 C15 C16 C17 -177.1(5) . . . . ?
C20 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C18 -1.0(9) . . . . ?
C16 C17 C18 C19 0.9(10) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
P2 C15 C20 C19 177.1(5) . . . . ?
C16 C15 C20 C19 -0.9(9) . . . . ?
C18 C19 C20 C15 0.8(10) . . . . ?
Re P2 C21 C22 43.9(4) . . . . ?
C14 P2 C21 C22 -73.6(4) . . . . ?
C15 P2 C21 C22 176.8(3) . . . . ?
P2 C21 C22 P3 -54.5(4) . . . . ?
Re P3 C22 C21 39.8(4) . . . . ?
C23 P3 C22 C21 -83.3(4) . . . . ?
C29 P3 C22 C21 171.0(3) . . . . ?
Re P3 C23 C24 -141.5(4) . . . . ?
Re P3 C23 C28 44.3(5) . . . . ?
C22 P3 C23 C24 -23.2(5) . . . . ?
C22 P3 C23 C28 162.6(4) . . . . ?
C29 P3 C23 C24 86.2(4) . . . . ?
C29 P3 C23 C28 -88.0(4) . . . . ?
P3 C23 C24 C25 -173.8(4) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
P3 C23 C28 C27 172.1(4) . . . . ?
C24 C23 C28 C27 -2.2(8) . . . . ?
C26 C27 C28 C23 2.3(9) . . . . ?
Re P3 C29 C30 -52.6(5) . . . . ?
Re P3 C29 C34 133.5(4) . . . . ?
C22 P3 C29 C30 -174.7(4) . . . . ?
C22 P3 C29 C34 11.4(5) . . . . ?
C23 P3 C29 C30 75.1(4) . . . . ?
C23 P3 C29 C34 -98.8(4) . . . . ?
P3 C29 C30 C31 -173.0(4) . . . . ?
C34 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 -0.5(9) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 C29 -0.1(8) . . . . ?
P3 C29 C34 C33 173.0(4) . . . . ?
C30 C29 C34 C33 -0.9(8) . . . . ?
F1 C38 S O4 68.1(11) . . . . ?
F1 C38 S O5 -48.3(10) . . . . ?
F1 C38 S O6 -158.4(10) . . . . ?
F2 C38 S O4 -178.1(10) . . . . ?
F2 C38 S O5 65.5(8) . . . . ?
F2 C38 S O6 -44.6(9) . . . . ?
F3 C38 S O4 -65.5(12) . . . . ?
F3 C38 S O5 178.1(10) . . . . ?
F3 C38 S O6 68.0(11) . . . . ?
F1' C38 S O4' 71.6(8) . . . . ?
F1' C38 S O5' -38.7(11) . . . . ?
F1' C38 S O6' -177.8(10) . . . . ?
F2' C38 S O4' -170.9(9) . . . . ?
F2' C38 S O5' 78.8(11) . . . . ?
F2' C38 S O6' -60.3(11) . . . . ?
F3' C38 S O4' -44.8(9) . . . . ?
F3' C38 S O5' -155.1(11) . . . . ?
F3' C38 S O6' 65.8(11) . . . . ?

_refine_diff_density_max         1.787
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.145

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1001451'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh120041

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C56 H60 B N2 O3 P3 Re +,C F3 O3 S -,C7 H8 N2 O2,C5 H12'
_chemical_formula_sum            'C69 H80 B F3 N4 O8 P3 Re S'
_chemical_formula_weight         1472.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7574(5)
_cell_length_b                   16.2273(5)
_cell_length_c                   18.3187(6)
_cell_angle_alpha                92.712(2)
_cell_angle_beta                 97.724(3)
_cell_angle_gamma                98.344(3)
_cell_volume                     3418.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15771
_cell_measurement_theta_min      2.4377
_cell_measurement_theta_max      66.6723

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.957
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  1.440
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube with Enhance Ultra optics'
_diffrn_measurement_device_type  'Agilent Technologies Gemini A Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            23448
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         66.778
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             11816
_reflns_number_gt                11250
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1725P)²+3.1808P] 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         11816
_refine_ls_number_parameters     839
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2032
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.021
_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
Re Re 0.19020(2) 0.12846(2) 0.35199(2) 0.01900(14) Uani 1 1 d . . . . .
B B 0.7285(6) 0.1677(4) 0.8763(4) 0.0264(13) Uani 1 1 d . . . . .
N1 N 0.7687(4) 0.1856(3) 0.7985(3) 0.0285(10) Uani 1 1 d . . . . .
N2 N 0.5911(4) 0.1546(3) 0.8617(2) 0.0263(10) Uani 1 1 d . . . . .
C1 C 0.8783(5) 0.2002(4) 0.7838(3) 0.0323(13) Uani 1 1 d . . . . .
C2 C 0.8801(5) 0.2186(4) 0.7088(3) 0.0327(13) Uani 1 1 d . . . . .
C3 C 0.7664(5) 0.2159(4) 0.6772(3) 0.0330(13) Uani 1 1 d . . . . .
C4 C 0.6952(5) 0.1952(4) 0.7338(3) 0.0266(12) Uani 1 1 d . . . . .
C5 C 0.5768(5) 0.1873(3) 0.7333(3) 0.0259(11) Uani 1 1 d . . . . .
C6 C 0.5229(5) 0.1672(4) 0.7950(3) 0.0255(11) Uani 1 1 d . . . . .
C7 C 0.4046(5) 0.1564(4) 0.8057(3) 0.0291(12) Uani 1 1 d . . . . .
C8 C 0.4020(6) 0.1376(4) 0.8788(3) 0.0344(13) Uani 1 1 d . . . . .
C9 C 0.5175(5) 0.1372(4) 0.9114(3) 0.0309(13) Uani 1 1 d . . . . .
C10 C 0.9843(6) 0.2004(5) 0.8391(4) 0.0406(16) Uani 1 1 d . . . . .
H10A H 1.0537 0.2125 0.8149 0.061 Uiso 1 1 calc R U . . .
H10B H 0.9864 0.2432 0.8790 0.061 Uiso 1 1 calc R U . . .
H10C H 0.9821 0.1455 0.8595 0.061 Uiso 1 1 calc R U . . .
C11 C 0.9874(6) 0.2369(5) 0.6730(4) 0.0411(16) Uani 1 1 d . . . . .
H11A H 1.0534 0.2605 0.7111 0.049 Uiso 1 1 calc R U . . .
H11B H 0.9761 0.2795 0.6368 0.049 Uiso 1 1 calc R U . . .
C12 C 1.0175(7) 0.1588(6) 0.6333(4) 0.0542(19) Uani 1 1 d . . . . .
H12A H 1.0881 0.1741 0.6108 0.081 Uiso 1 1 calc R U . . .
H12B H 1.0305 0.1168 0.6690 0.081 Uiso 1 1 calc R U . . .
H12C H 0.9531 0.1358 0.5947 0.081 Uiso 1 1 calc R U . . .
C13 C 0.7280(6) 0.2302(5) 0.5979(3) 0.0439(17) Uani 1 1 d . . . . .
H13A H 0.6432 0.2250 0.5888 0.066 Uiso 1 1 calc R U . . .
H13B H 0.7622 0.2863 0.5872 0.066 Uiso 1 1 calc R U . . .
H13C H 0.7537 0.1886 0.5658 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3006(5) 0.1657(5) 0.7524(4) 0.0375(15) Uani 1 1 d . . . . .
H14A H 0.3245 0.1789 0.7045 0.056 Uiso 1 1 calc R U . . .
H14B H 0.2459 0.1134 0.7465 0.056 Uiso 1 1 calc R U . . .
H14C H 0.2630 0.2109 0.7710 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2958(6) 0.1197(5) 0.9162(4) 0.0418(15) Uani 1 1 d . . . . .
H15A H 0.2433 0.1606 0.9020 0.050 Uiso 1 1 calc R U . . .
H15B H 0.3193 0.1275 0.9703 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2290(6) 0.0312(5) 0.8968(4) 0.0480(17) Uani 1 1 d . . . . .
H16A H 0.1610 0.0234 0.9227 0.072 Uiso 1 1 calc R U . . .
H16B H 0.2037 0.0234 0.8434 0.072 Uiso 1 1 calc R U . . .
H16C H 0.2797 -0.0097 0.9118 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5562(7) 0.1210(5) 0.9901(3) 0.0438(16) Uani 1 1 d . . . . .
H17A H 0.4883 0.1098 1.0158 0.066 Uiso 1 1 calc R U . . .
H17B H 0.5973 0.0725 0.9913 0.066 Uiso 1 1 calc R U . . .
H17C H 0.6084 0.1700 1.0145 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7721(6) 0.0817(4) 0.9054(4) 0.0355(14) Uani 1 1 d . . . . .
H18A H 0.8571 0.0898 0.9144 0.053 Uiso 1 1 calc R U . . .
H18B H 0.7413 0.0684 0.9513 0.053 Uiso 1 1 calc R U . . .
H18C H 0.7437 0.0357 0.8677 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7715(6) 0.2506(4) 0.9312(3) 0.0349(14) Uani 1 1 d . . . . .
H19A H 0.8565 0.2602 0.9412 0.052 Uiso 1 1 calc R U . . .
H19B H 0.7443 0.2987 0.9079 0.052 Uiso 1 1 calc R U . . .
H19C H 0.7397 0.2430 0.9776 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5021(5) 0.1985(4) 0.6625(3) 0.0258(12) Uani 1 1 d . . . . .
C21 C 0.4575(5) 0.1303(3) 0.6129(3) 0.0269(12) Uani 1 1 d . . . . .
H21 H 0.4720 0.0758 0.6242 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3914(5) 0.1428(4) 0.5465(3) 0.0259(11) Uani 1 1 d . . . . .
H22 H 0.3597 0.0962 0.5128 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3708(5) 0.2221(4) 0.5287(3) 0.0253(11) Uani 1 1 d . . . . .
C24 C 0.4157(5) 0.2899(4) 0.5791(3) 0.0314(13) Uani 1 1 d . . . . .
H24 H 0.4023 0.3444 0.5673 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4799(6) 0.2784(4) 0.6465(3) 0.0329(13) Uani 1 1 d . . . . .
H25 H 0.5084 0.3246 0.6812 0.039 Uiso 1 1 calc R U . . .
P1 P 0.29894(12) 0.21455(9) 0.27022(7) 0.0221(3) Uani 1 1 d . . . . .
P2 P 0.28642(12) 0.23933(8) 0.44216(7) 0.0205(3) Uani 1 1 d . . . . .
P3 P 0.03682(12) 0.21926(8) 0.34447(7) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.2301(5) 0.2292(4) 0.1773(3) 0.0288(12) Uani 1 1 d . . . . .
C27 C 0.1881(5) 0.1593(4) 0.1294(3) 0.0346(13) Uani 1 1 d . . . . .
H27 H 0.1934 0.1053 0.1461 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1386(6) 0.1672(5) 0.0576(4) 0.0419(16) Uani 1 1 d . . . . .
H28 H 0.1099 0.1190 0.0252 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1314(6) 0.2474(5) 0.0329(4) 0.0457(17) Uani 1 1 d . . . . .
H29 H 0.0982 0.2538 -0.0163 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1726(7) 0.3161(6) 0.0807(4) 0.0467(18) Uani 1 1 d . . . . .
H30 H 0.1670 0.3701 0.0641 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2226(6) 0.3087(4) 0.1532(3) 0.0342(13) Uani 1 1 d . . . . .
H31 H 0.2510 0.3570 0.1855 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4348(5) 0.1823(4) 0.2516(3) 0.0259(11) Uani 1 1 d . . . . .
C33 C 0.4342(5) 0.0991(4) 0.2290(3) 0.0330(13) Uani 1 1 d . . . . .
H33 H 0.3656 0.0599 0.2284 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5325(6) 0.0725(4) 0.2071(4) 0.0387(14) Uani 1 1 d . . . . .
H34 H 0.5304 0.0158 0.1909 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6332(6) 0.1287(5) 0.2091(4) 0.0405(15) Uani 1 1 d . . . . .
H35 H 0.7009 0.1108 0.1948 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6348(6) 0.2115(5) 0.2320(4) 0.0383(15) Uani 1 1 d . . . . .
H36 H 0.7040 0.2503 0.2335 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5363(5) 0.2386(4) 0.2528(3) 0.0307(13) Uani 1 1 d . . . . .
H37 H 0.5384 0.2957 0.2680 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3403(5) 0.3196(3) 0.3169(3) 0.0262(11) Uani 1 1 d . . . . .
H38A H 0.4019 0.3516 0.2932 0.031 Uiso 1 1 calc R U . . .
H38B H 0.2723 0.3495 0.3120 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3846(5) 0.3141(3) 0.3992(3) 0.0267(12) Uani 1 1 d . . . . .
H39A H 0.3920 0.3699 0.4252 0.032 Uiso 1 1 calc R U . . .
H39B H 0.4626 0.2970 0.4043 0.032 Uiso 1 1 calc R U . . .
C40 C 0.1744(5) 0.2952(4) 0.4728(3) 0.0266(11) Uani 1 1 d . . . . .
H40A H 0.1313 0.2609 0.5064 0.032 Uiso 1 1 calc R U . . .
H40B H 0.2119 0.3482 0.5006 0.032 Uiso 1 1 calc R U . . .
C41 C 0.0895(5) 0.3141(3) 0.4071(3) 0.0255(11) Uani 1 1 d . . . . .
H41A H 0.1287 0.3582 0.3795 0.031 Uiso 1 1 calc R U . . .
H41B H 0.0227 0.3350 0.4251 0.031 Uiso 1 1 calc R U . . .
C42 C -0.0998(5) 0.1736(3) 0.3742(3) 0.0231(11) Uani 1 1 d . . . . .
C43 C -0.1764(5) 0.2244(4) 0.3966(3) 0.0277(12) Uani 1 1 d . . . . .
H43 H -0.1555 0.2834 0.3997 0.033 Uiso 1 1 calc R U . . .
C44 C -0.2827(5) 0.1892(4) 0.4144(3) 0.0331(13) Uani 1 1 d . . . . .
H44 H -0.3343 0.2243 0.4298 0.040 Uiso 1 1 calc R U . . .
C45 C -0.3145(5) 0.1038(4) 0.4101(3) 0.0370(14) Uani 1 1 d . . . . .
H45 H -0.3875 0.0801 0.4227 0.044 Uiso 1 1 calc R U . . .
C46 C -0.2398(6) 0.0525(4) 0.3873(4) 0.0363(15) Uani 1 1 d . . . . .
H46 H -0.2614 -0.0064 0.3839 0.044 Uiso 1 1 calc R U . . .
C47 C -0.1331(5) 0.0876(4) 0.3694(3) 0.0289(12) Uani 1 1 d . . . . .
H47 H -0.0821 0.0522 0.3536 0.035 Uiso 1 1 calc R U . . .
C48 C -0.0176(4) 0.2587(3) 0.2572(3) 0.0219(10) Uani 1 1 d . . . . .
C49 C -0.0304(5) 0.3428(4) 0.2515(3) 0.0276(12) Uani 1 1 d . . . . .
H49 H -0.0043 0.3819 0.2927 0.033 Uiso 1 1 calc R U . . .
C50 C -0.0816(5) 0.3690(4) 0.1851(3) 0.0317(13) Uani 1 1 d . . . . .
H50 H -0.0907 0.4259 0.1815 0.038 Uiso 1 1 calc R U . . .
C51 C -0.1191(5) 0.3128(4) 0.1247(3) 0.0335(13) Uani 1 1 d . . . . .
H51 H -0.1532 0.3311 0.0795 0.040 Uiso 1 1 calc R U . . .
C52 C -0.1069(5) 0.2301(4) 0.1303(3) 0.0304(12) Uani 1 1 d . . . . .
H52 H -0.1335 0.1913 0.0889 0.037 Uiso 1 1 calc R U . . .
C53 C -0.0558(5) 0.2028(4) 0.1963(3) 0.0278(12) Uani 1 1 d . . . . .
H53 H -0.0472 0.1457 0.1994 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3109(5) 0.0600(3) 0.3674(3) 0.0239(11) Uani 1 1 d . . . . .
O1 O 0.3788(4) 0.0164(3) 0.3792(3) 0.0441(11) Uani 1 1 d . . . . .
C55 C 0.1003(5) 0.0476(4) 0.2739(3) 0.0281(13) Uani 1 1 d . . . . .
O2 O 0.0487(4) 0.0014(3) 0.2305(3) 0.0402(11) Uani 1 1 d . . . . .
C56 C 0.1275(5) 0.0742(4) 0.4335(3) 0.0286(12) Uani 1 1 d . . . . .
O3 O 0.1007(4) 0.0443(3) 0.4856(3) 0.0455(12) Uani 1 1 d . . . . .
C57 C -0.1903(8) 0.5098(8) 0.3882(7) 0.085(4) Uani 1 1 d . . . . .
F1 F -0.1004(5) 0.5305(8) 0.4440(6) 0.155(4) Uani 1 1 d . . . . .
F2 F -0.2040(7) 0.5792(5) 0.3610(4) 0.116(3) Uani 1 1 d . . . . .
F3 F -0.1573(8) 0.4642(7) 0.3376(6) 0.165(5) Uani 1 1 d . . . . .
S S -0.31634(16) 0.45943(10) 0.42436(11) 0.0444(4) Uani 1 1 d . . . . .
O4 O -0.3382(5) 0.5215(3) 0.4754(3) 0.0569(15) Uani 1 1 d . . . . .
O5 O -0.3977(6) 0.4402(5) 0.3606(4) 0.087(2) Uani 1 1 d . . . . .
O6 O -0.2819(11) 0.3880(6) 0.4605(6) 0.125(4) Uani 1 1 d . . . . .
C58 C 0.1007(7) 0.5321(5) 0.0928(4) 0.0484(18) Uani 1 1 d . . . . .
C59 C 0.1745(8) 0.5402(4) 0.1652(4) 0.0505(19) Uani 1 1 d . . . . .
C60 C 0.1292(7) 0.5486(4) 0.2305(4) 0.0470(17) Uani 1 1 d . . . . .
H60 H 0.0506 0.5572 0.2281 0.056 Uiso 1 1 calc R U . . .
C61 C 0.1931(7) 0.5450(4) 0.2990(4) 0.0479(18) Uani 1 1 d . . . . .
C62 C 0.3108(7) 0.5334(4) 0.3024(4) 0.0467(17) Uani 1 1 d . . . . .
C63 C 0.3586(7) 0.5284(4) 0.2370(4) 0.0467(17) Uani 1 1 d . . . . .
H63 H 0.4382 0.5229 0.2386 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2900(7) 0.5315(5) 0.1692(4) 0.0494(18) Uani 1 1 d . . . . .
H64 H 0.3234 0.5275 0.1249 0.059 Uiso 1 1 calc R U . . .
O7 O -0.0065(6) 0.5405(4) 0.0913(3) 0.0613(16) Uani 1 1 d . . . . .
O8 O 0.1418(6) 0.5151(4) 0.0348(3) 0.0588(15) Uani 1 1 d . . . . .
H8 H 0.0898 0.5126 -0.0019 0.071 Uiso 1 1 calc R U . . .
N3 N 0.1462(8) 0.5432(5) 0.3635(4) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.0714 0.5443 0.3627 0.085 Uiso 1 1 calc R U . . .
H3B H 0.1908 0.5409 0.4057 0.085 Uiso 1 1 calc R U . . .
N4 N 0.3779(7) 0.5282(4) 0.3694(4) 0.0527(17) Uani 1 1 d . . . . .
H4A H 0.4512 0.5217 0.3710 0.063 Uiso 1 1 calc R U . . .
H4B H 0.3474 0.5314 0.4106 0.063 Uiso 1 1 calc R U . . .
C65 C 0.522(2) 0.3456(15) 1.0745(16) 0.201(9) Uani 1 1 d D U . . .
H65A H 0.5951 0.3473 1.1080 0.302 Uiso 0.50(3) 1 calc R U P A 1
H65B H 0.4684 0.3741 1.0992 0.302 Uiso 0.50(3) 1 calc R U P A 1
H65C H 0.4875 0.2873 1.0609 0.302 Uiso 0.50(3) 1 calc R U P A 1
H65D H 0.5867 0.3195 1.0980 0.302 Uiso 0.50(3) 1 calc R U P A 2
H65E H 0.5373 0.4057 1.0880 0.302 Uiso 0.50(3) 1 calc R U P A 2
H65F H 0.4499 0.3211 1.0913 0.302 Uiso 0.50(3) 1 calc R U P A 2
C66 C 0.545(3) 0.386(3) 1.010(2) 0.197(10) Uani 0.50(3) 1 d D U P A 1
H66A H 0.5985 0.3583 0.9830 0.237 Uiso 0.50(3) 1 calc R U P A 1
H66B H 0.5793 0.4457 1.0216 0.237 Uiso 0.50(3) 1 calc R U P A 1
C67 C 0.411(3) 0.377(5) 0.9599(17) 0.198(10) Uani 0.50(3) 1 d D U P A 1
H67A H 0.3644 0.3282 0.9778 0.238 Uiso 0.50(3) 1 calc R U P A 1
H67B H 0.3778 0.4265 0.9748 0.238 Uiso 0.50(3) 1 calc R U P A 1
C68 C 0.384(3) 0.366(4) 0.868(2) 0.207(11) Uani 0.50(3) 1 d D U P A 1
H68A H 0.4459 0.4002 0.8457 0.249 Uiso 0.50(3) 1 calc R U P A 1
H68B H 0.3805 0.3068 0.8500 0.249 Uiso 0.50(3) 1 calc R U P A 1
C69 C 0.275(2) 0.3931(18) 0.8474(17) 0.224(10) Uani 1 1 d D U . . .
H69A H 0.2553 0.3879 0.7935 0.335 Uiso 0.50(3) 1 calc R U P A 1
H69B H 0.2152 0.3586 0.8695 0.335 Uiso 0.50(3) 1 calc R U P A 1
H69C H 0.2802 0.4516 0.8652 0.335 Uiso 0.50(3) 1 calc R U P A 1
H69D H 0.2589 0.4168 0.7996 0.335 Uiso 0.50(3) 1 calc R U P A 2
H69E H 0.2685 0.3323 0.8399 0.335 Uiso 0.50(3) 1 calc R U P A 2
H69F H 0.2194 0.4070 0.8794 0.335 Uiso 0.50(3) 1 calc R U P A 2
C66' C 0.512(5) 0.332(4) 0.9959(19) 0.211(11) Uani 0.50(3) 1 d D U P A 2
H66C H 0.4965 0.2711 0.9813 0.253 Uiso 0.50(3) 1 calc R U P A 2
H66D H 0.5843 0.3563 0.9780 0.253 Uiso 0.50(3) 1 calc R U P A 2
C67' C 0.400(4) 0.378(5) 0.961(2) 0.208(10) Uani 0.50(3) 1 d D U P A 2
H67C H 0.3912 0.4205 1.0001 0.249 Uiso 0.50(3) 1 calc R U P A 2
H67D H 0.3302 0.3354 0.9567 0.249 Uiso 0.50(3) 1 calc R U P A 2
C68' C 0.391(3) 0.427(3) 0.881(3) 0.209(11) Uani 0.50(3) 1 d D U P A 2
H68C H 0.3997 0.4882 0.8906 0.251 Uiso 0.50(3) 1 calc R U P A 2
H68D H 0.4493 0.4127 0.8508 0.251 Uiso 0.50(3) 1 calc R U P A 2


_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
Re P1 2.4544(13) . ?
Re P2 2.4230(14) . ?
Re P3 2.4831(14) . ?
Re C54 1.926(6) . ?
Re C55 1.975(6) . ?
Re C56 1.944(6) . ?
B N1 1.588(8) . ?
B N2 1.583(8) . ?
B C18 1.641(8) . ?
B C19 1.616(9) . ?
N1 C1 1.340(8) . ?
N1 C4 1.398(7) . ?
N2 C6 1.409(7) . ?
N2 C9 1.350(8) . ?
C1 C2 1.423(9) . ?
C1 C10 1.496(8) . ?
C2 C3 1.378(9) . ?
C2 C11 1.497(9) . ?
C3 C4 1.441(8) . ?
C3 C13 1.501(8) . ?
C4 C5 1.379(8) . ?
C5 C6 1.397(8) . ?
C5 C20 1.499(7) . ?
C6 C7 1.417(8) . ?
C7 C8 1.390(9) . ?
C7 C14 1.490(8) . ?
C8 C9 1.409(9) . ?
C8 C15 1.502(9) . ?
C9 C17 1.499(8) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.540(11) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.534(10) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C20 C21 1.391(8) . ?
C20 C25 1.396(9) . ?
C21 H21 0.950 . ?
C21 C22 1.394(8) . ?
C22 H22 0.950 . ?
C22 C23 1.389(8) . ?
C23 C24 1.395(8) . ?
C23 P2 1.809(5) . ?
C24 H24 0.950 . ?
C24 C25 1.394(8) . ?
C25 H25 0.950 . ?
P1 C26 1.825(6) . ?
P1 C32 1.821(6) . ?
P1 C38 1.840(6) . ?
P2 C39 1.831(5) . ?
P2 C40 1.836(6) . ?
P3 C41 1.852(6) . ?
P3 C42 1.831(5) . ?
P3 C48 1.820(5) . ?
C26 C27 1.388(9) . ?
C26 C31 1.395(9) . ?
C27 H27 0.950 . ?
C27 C28 1.385(9) . ?
C28 H28 0.950 . ?
C28 C29 1.407(11) . ?
C29 H29 0.950 . ?
C29 C30 1.372(12) . ?
C30 H30 0.950 . ?
C30 C31 1.396(9) . ?
C31 H31 0.950 . ?
C32 C33 1.392(9) . ?
C32 C37 1.390(8) . ?
C33 H33 0.950 . ?
C33 C34 1.391(9) . ?
C34 H34 0.950 . ?
C34 C35 1.381(10) . ?
C35 H35 0.950 . ?
C35 C36 1.385(11) . ?
C36 H36 0.950 . ?
C36 C37 1.389(10) . ?
C37 H37 0.950 . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.538(7) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.530(7) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 C43 1.394(8) . ?
C42 C47 1.390(8) . ?
C43 H43 0.950 . ?
C43 C44 1.384(8) . ?
C44 H44 0.950 . ?
C44 C45 1.378(10) . ?
C45 H45 0.950 . ?
C45 C46 1.384(10) . ?
C46 H46 0.950 . ?
C46 C47 1.387(9) . ?
C47 H47 0.950 . ?
C48 C49 1.402(8) . ?
C48 C53 1.387(8) . ?
C49 H49 0.950 . ?
C49 C50 1.395(8) . ?
C50 H50 0.950 . ?
C50 C51 1.381(9) . ?
C51 H51 0.950 . ?
C51 C52 1.376(9) . ?
C52 H52 0.950 . ?
C52 C53 1.397(8) . ?
C53 H53 0.950 . ?
C54 O1 1.147(7) . ?
C55 O2 1.115(7) . ?
C56 O3 1.152(8) . ?
C57 F1 1.359(15) . ?
C57 F2 1.275(16) . ?
C57 F3 1.293(11) . ?
C57 S 1.808(10) . ?
S O4 1.417(6) . ?
S O5 1.399(7) . ?
S O6 1.443(8) . ?
C58 C59 1.474(11) . ?
C58 O7 1.284(10) . ?
C58 O8 1.260(10) . ?
C59 C60 1.382(11) . ?
C59 C64 1.378(12) . ?
C60 H60 0.950 . ?
C60 C61 1.383(11) . ?
C61 C62 1.417(12) . ?
C61 N3 1.368(11) . ?
C62 C63 1.394(11) . ?
C62 N4 1.379(10) . ?
C63 H63 0.950 . ?
C63 C64 1.395(11) . ?
C64 H64 0.950 . ?
O8 H8 0.840 . ?
N3 H3A 0.880 . ?
N3 H3B 0.880 . ?
N4 H4A 0.880 . ?
N4 H4B 0.880 . ?
C65 H65A 0.980 . ?
C65 H65B 0.980 . ?
C65 H65C 0.980 . ?
C65 H65D 0.980 . ?
C65 H65E 0.980 . ?
C65 H65F 0.980 . ?
C65 C66 1.42(3) . ?
C65 C66' 1.43(3) . ?
C66 H66A 0.990 . ?
C66 H66B 0.990 . ?
C66 C67 1.69(3) . ?
C67 H67A 0.990 . ?
C67 H67B 0.990 . ?
C67 C68 1.67(3) . ?
C68 H68A 0.990 . ?
C68 H68B 0.990 . ?
C68 C69 1.42(3) . ?
C69 H69A 0.980 . ?
C69 H69B 0.980 . ?
C69 H69C 0.980 . ?
C69 H69D 0.980 . ?
C69 H69E 0.980 . ?
C69 H69F 0.980 . ?
C69 C68' 1.43(3) . ?
C66' H66C 0.990 . ?
C66' H66D 0.990 . ?
C66' C67' 1.68(3) . ?
C67' H67C 0.990 . ?
C67' H67D 0.990 . ?
C67' C68' 1.69(3) . ?
C68' H68C 0.990 . ?
C68' H68D 0.990 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re P2 81.44(5) . . ?
P1 Re P3 91.64(4) . . ?
P1 Re C54 91.25(17) . . ?
P1 Re C55 96.49(17) . . ?
P1 Re C56 167.69(18) . . ?
P2 Re P3 81.11(4) . . ?
P2 Re C54 95.05(17) . . ?
P2 Re C55 173.27(17) . . ?
P2 Re C56 86.79(18) . . ?
P3 Re C54 174.80(17) . . ?
P3 Re C55 92.58(18) . . ?
P3 Re C56 90.10(17) . . ?
C54 Re C55 91.4(2) . . ?
C54 Re C56 86.2(2) . . ?
C55 Re C56 95.6(2) . . ?
N1 B N2 105.3(4) . . ?
N1 B C18 109.9(5) . . ?
N1 B C19 108.3(5) . . ?
N2 B C18 109.4(5) . . ?
N2 B C19 107.6(5) . . ?
C18 B C19 115.8(5) . . ?
B N1 C1 126.7(5) . . ?
B N1 C4 125.5(5) . . ?
C1 N1 C4 107.7(5) . . ?
B N2 C6 125.6(5) . . ?
B N2 C9 127.2(5) . . ?
C6 N2 C9 106.9(5) . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 C10 125.0(6) . . ?
C2 C1 C10 124.5(6) . . ?
C1 C2 C3 107.0(5) . . ?
C1 C2 C11 125.1(6) . . ?
C3 C2 C11 127.9(6) . . ?
C2 C3 C4 106.8(5) . . ?
C2 C3 C13 124.9(6) . . ?
C4 C3 C13 128.2(6) . . ?
N1 C4 C3 108.0(5) . . ?
N1 C4 C5 120.6(5) . . ?
C3 C4 C5 131.4(5) . . ?
C4 C5 C6 123.2(5) . . ?
C4 C5 C20 118.3(5) . . ?
C6 C5 C20 118.5(5) . . ?
N2 C6 C5 119.5(5) . . ?
N2 C6 C7 108.7(5) . . ?
C5 C6 C7 131.8(5) . . ?
C6 C7 C8 106.6(5) . . ?
C6 C7 C14 128.7(5) . . ?
C8 C7 C14 124.6(5) . . ?
C7 C8 C9 107.4(5) . . ?
C7 C8 C15 126.5(6) . . ?
C9 C8 C15 126.0(6) . . ?
N2 C9 C8 110.4(5) . . ?
N2 C9 C17 123.6(6) . . ?
C8 C9 C17 126.0(6) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
C2 C11 C12 112.7(6) . . ?
H11A C11 H11B 107.8 . . ?
H11A C11 C12 109.0 . . ?
H11B C11 C12 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.9 . . ?
C8 C15 H15B 108.9 . . ?
C8 C15 C16 113.4(6) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.9 . . ?
H15B C15 C16 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 H18A 109.5 . . ?
B C18 H18B 109.5 . . ?
B C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B C19 H19A 109.5 . . ?
B C19 H19B 109.5 . . ?
B C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 120.3(5) . . ?
C5 C20 C25 119.2(5) . . ?
C21 C20 C25 120.6(5) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.1(5) . . ?
H21 C21 C22 120.4 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(5) . . ?
H22 C22 C23 119.4 . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 P2 121.6(4) . . ?
C24 C23 P2 119.3(4) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
H24 C24 C25 119.7 . . ?
C20 C25 C24 119.4(5) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
Re P1 C26 119.76(19) . . ?
Re P1 C32 116.06(19) . . ?
Re P1 C38 107.03(18) . . ?
C26 P1 C32 101.5(3) . . ?
C26 P1 C38 106.1(3) . . ?
C32 P1 C38 105.2(3) . . ?
Re P2 C23 123.97(19) . . ?
Re P2 C39 110.10(19) . . ?
Re P2 C40 107.71(18) . . ?
C23 P2 C39 104.2(3) . . ?
C23 P2 C40 102.3(3) . . ?
C39 P2 C40 107.4(3) . . ?
Re P3 C41 108.78(18) . . ?
Re P3 C42 115.23(18) . . ?
Re P3 C48 121.15(18) . . ?
C41 P3 C42 105.1(3) . . ?
C41 P3 C48 104.5(3) . . ?
C42 P3 C48 100.5(2) . . ?
P1 C26 C27 118.8(5) . . ?
P1 C26 C31 121.4(5) . . ?
C27 C26 C31 119.8(6) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(6) . . ?
H27 C27 C28 119.5 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(6) . . ?
H28 C28 C29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.3(6) . . ?
H29 C29 C30 120.4 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.7(7) . . ?
H30 C30 C31 119.1 . . ?
C26 C31 C30 118.8(7) . . ?
C26 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
P1 C32 C33 118.4(4) . . ?
P1 C32 C37 122.6(5) . . ?
C33 C32 C37 118.8(6) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(6) . . ?
H33 C33 C34 119.5 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(6) . . ?
H34 C34 C35 120.0 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(6) . . ?
H35 C35 C36 120.3 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(6) . . ?
H36 C36 C37 119.6 . . ?
C32 C37 C36 120.1(6) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
P1 C38 H38A 109.5 . . ?
P1 C38 H38B 109.5 . . ?
P1 C38 C39 110.5(4) . . ?
H38A C38 H38B 108.1 . . ?
H38A C38 C39 109.5 . . ?
H38B C38 C39 109.5 . . ?
P2 C39 C38 111.6(4) . . ?
P2 C39 H39A 109.3 . . ?
P2 C39 H39B 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
P2 C40 H40A 109.4 . . ?
P2 C40 H40B 109.4 . . ?
P2 C40 C41 111.1(4) . . ?
H40A C40 H40B 108.0 . . ?
H40A C40 C41 109.4 . . ?
H40B C40 C41 109.4 . . ?
P3 C41 C40 110.8(4) . . ?
P3 C41 H41A 109.5 . . ?
P3 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
P3 C42 C43 120.7(4) . . ?
P3 C42 C47 120.5(4) . . ?
C43 C42 C47 118.7(5) . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(6) . . ?
H43 C43 C44 119.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(6) . . ?
H44 C44 C45 119.6 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(6) . . ?
H45 C45 C46 120.1 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(6) . . ?
H46 C46 C47 120.2 . . ?
C42 C47 C46 121.0(6) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
P3 C48 C49 121.8(4) . . ?
P3 C48 C53 119.0(4) . . ?
C49 C48 C53 119.1(5) . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(5) . . ?
H49 C49 C50 120.1 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(6) . . ?
H50 C50 C51 119.7 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.7(5) . . ?
H51 C51 C52 120.2 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.6(5) . . ?
H52 C52 C53 119.7 . . ?
C48 C53 C52 120.3(5) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
Re C54 O1 175.9(5) . . ?
Re C55 O2 179.0(6) . . ?
Re C56 O3 173.5(5) . . ?
F1 C57 F2 104.1(10) . . ?
F1 C57 F3 108.6(10) . . ?
F1 C57 S 109.6(10) . . ?
F2 C57 F3 106.8(13) . . ?
F2 C57 S 113.7(8) . . ?
F3 C57 S 113.4(8) . . ?
C57 S O4 103.0(4) . . ?
C57 S O5 102.2(5) . . ?
C57 S O6 106.5(7) . . ?
O4 S O5 116.5(5) . . ?
O4 S O6 111.9(5) . . ?
O5 S O6 114.8(6) . . ?
C59 C58 O7 117.9(7) . . ?
C59 C58 O8 120.4(8) . . ?
O7 C58 O8 121.7(7) . . ?
C58 C59 C60 121.8(8) . . ?
C58 C59 C64 119.7(7) . . ?
C60 C59 C64 118.2(7) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 122.9(8) . . ?
H60 C60 C61 118.5 . . ?
C60 C61 C62 118.4(7) . . ?
C60 C61 N3 123.6(8) . . ?
C62 C61 N3 117.6(7) . . ?
C61 C62 C63 119.0(7) . . ?
C61 C62 N4 120.7(8) . . ?
C63 C62 N4 120.3(8) . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(8) . . ?
H63 C63 C64 119.9 . . ?
C59 C64 C63 121.1(8) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C58 O8 H8 109.5 . . ?
C61 N3 H3A 120.0 . . ?
C61 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C62 N4 H4A 120.0 . . ?
C62 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65A C65 C66 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H65B C65 C66 109.5 . . ?
H65C C65 C66 109.5 . . ?
H65D C65 H65E 109.5 . . ?
H65D C65 H65F 109.5 . . ?
H65D C65 C66' 109.5 . . ?
H65E C65 H65F 109.5 . . ?
H65E C65 C66' 109.5 . . ?
H65F C65 C66' 109.5 . . ?
C65 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C65 C66 C67 102(2) . . ?
H66A C66 H66B 109.2 . . ?
H66A C66 C67 111.3 . . ?
H66B C66 C67 111.3 . . ?
C66 C67 H67A 106.2 . . ?
C66 C67 H67B 106.2 . . ?
C66 C67 C68 125(3) . . ?
H67A C67 H67B 106.4 . . ?
H67A C67 C68 106.2 . . ?
H67B C67 C68 106.2 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
C67 C68 C69 106(2) . . ?
H68A C68 H68B 108.7 . . ?
H68A C68 C69 110.5 . . ?
H68B C68 C69 110.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H69D C69 H69E 109.5 . . ?
H69D C69 H69F 109.5 . . ?
H69D C69 C68' 109.5 . . ?
H69E C69 H69F 109.5 . . ?
H69E C69 C68' 109.5 . . ?
H69F C69 C68' 109.5 . . ?
C65 C66' H66C 110.6 . . ?
C65 C66' H66D 110.6 . . ?
C65 C66' C67' 106(2) . . ?
H66C C66' H66D 108.7 . . ?
H66C C66' C67' 110.6 . . ?
H66D C66' C67' 110.6 . . ?
C66' C67' H67C 106.0 . . ?
C66' C67' H67D 106.0 . . ?
C66' C67' C68' 125(3) . . ?
H67C C67' H67D 106.3 . . ?
H67C C67' C68' 106.0 . . ?
H67D C67' C68' 106.0 . . ?
C69 C68' C67' 102(2) . . ?
C69 C68' H68C 111.4 . . ?
C69 C68' H68D 111.4 . . ?
C67' C68' H68C 111.4 . . ?
C67' C68' H68D 111.4 . . ?
H68C C68' H68D 109.3 . . ?

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
N2 B N1 C1 -179.7(5) . . . . ?
N2 B N1 C4 5.4(8) . . . . ?
C18 B N1 C1 -61.9(8) . . . . ?
C18 B N1 C4 123.1(6) . . . . ?
C19 B N1 C1 65.4(8) . . . . ?
C19 B N1 C4 -109.5(6) . . . . ?
N1 B N2 C6 -7.1(7) . . . . ?
N1 B N2 C9 179.6(5) . . . . ?
C18 B N2 C6 -125.1(6) . . . . ?
C18 B N2 C9 61.5(8) . . . . ?
C19 B N2 C6 108.3(6) . . . . ?
C19 B N2 C9 -65.1(7) . . . . ?
B N1 C1 C2 -176.5(6) . . . . ?
B N1 C1 C10 1.3(10) . . . . ?
C4 N1 C1 C2 -0.8(7) . . . . ?
C4 N1 C1 C10 177.0(6) . . . . ?
N1 C1 C2 C3 0.7(8) . . . . ?
N1 C1 C2 C11 -179.1(6) . . . . ?
C10 C1 C2 C3 -177.1(6) . . . . ?
C10 C1 C2 C11 3.1(11) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C13 -178.9(7) . . . . ?
C11 C2 C3 C4 179.5(6) . . . . ?
C11 C2 C3 C13 0.9(11) . . . . ?
B N1 C4 C3 176.3(5) . . . . ?
B N1 C4 C5 -1.5(9) . . . . ?
C1 N1 C4 C3 0.6(7) . . . . ?
C1 N1 C4 C5 -177.2(5) . . . . ?
C2 C3 C4 N1 -0.2(7) . . . . ?
C2 C3 C4 C5 177.3(6) . . . . ?
C13 C3 C4 N1 178.4(7) . . . . ?
C13 C3 C4 C5 -4.2(12) . . . . ?
N1 C4 C5 C6 -2.1(9) . . . . ?
N1 C4 C5 C20 179.8(5) . . . . ?
C3 C4 C5 C6 -179.3(6) . . . . ?
C3 C4 C5 C20 2.5(10) . . . . ?
C4 C5 C6 N2 0.5(9) . . . . ?
C4 C5 C6 C7 -180.0(6) . . . . ?
C20 C5 C6 N2 178.6(5) . . . . ?
C20 C5 C6 C7 -1.8(10) . . . . ?
B N2 C6 C5 4.8(8) . . . . ?
B N2 C6 C7 -174.8(5) . . . . ?
C9 N2 C6 C5 179.3(5) . . . . ?
C9 N2 C6 C7 -0.3(6) . . . . ?
N2 C6 C7 C8 0.2(7) . . . . ?
N2 C6 C7 C14 178.0(6) . . . . ?
C5 C6 C7 C8 -179.4(6) . . . . ?
C5 C6 C7 C14 -1.6(11) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C8 C15 -179.2(6) . . . . ?
C14 C7 C8 C9 -177.9(6) . . . . ?
C14 C7 C8 C15 2.8(11) . . . . ?
B N2 C9 C8 174.7(5) . . . . ?
B N2 C9 C17 -4.7(10) . . . . ?
C6 N2 C9 C8 0.3(7) . . . . ?
C6 N2 C9 C17 -179.1(6) . . . . ?
C7 C8 C9 N2 -0.2(7) . . . . ?
C7 C8 C9 C17 179.2(6) . . . . ?
C15 C8 C9 N2 179.0(6) . . . . ?
C15 C8 C9 C17 -1.6(11) . . . . ?
C1 C2 C11 C12 94.4(8) . . . . ?
C3 C2 C11 C12 -85.4(9) . . . . ?
C7 C8 C15 C16 77.8(9) . . . . ?
C9 C8 C15 C16 -101.3(8) . . . . ?
C4 C5 C20 C21 90.4(7) . . . . ?
C4 C5 C20 C25 -88.4(7) . . . . ?
C6 C5 C20 C21 -87.8(7) . . . . ?
C6 C5 C20 C25 93.4(7) . . . . ?
C5 C20 C21 C22 -178.0(5) . . . . ?
C25 C20 C21 C22 0.7(9) . . . . ?
C20 C21 C22 C23 1.0(9) . . . . ?
C21 C22 C23 C24 -1.2(9) . . . . ?
C21 C22 C23 P2 179.3(4) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
P2 C23 C24 C25 179.3(5) . . . . ?
C23 C24 C25 C20 1.8(10) . . . . ?
C5 C20 C25 C24 176.6(6) . . . . ?
C21 C20 C25 C24 -2.1(10) . . . . ?
C22 C23 P2 Re 4.1(6) . . . . ?
C22 C23 P2 C39 -122.6(5) . . . . ?
C22 C23 P2 C40 125.6(5) . . . . ?
C24 C23 P2 Re -175.4(4) . . . . ?
C24 C23 P2 C39 57.9(5) . . . . ?
C24 C23 P2 C40 -53.9(5) . . . . ?
Re P1 C26 C27 -58.0(5) . . . . ?
Re P1 C26 C31 124.2(5) . . . . ?
C32 P1 C26 C27 71.2(5) . . . . ?
C32 P1 C26 C31 -106.6(5) . . . . ?
C38 P1 C26 C27 -179.1(5) . . . . ?
C38 P1 C26 C31 3.1(6) . . . . ?
P1 C26 C27 C28 -177.8(5) . . . . ?
C31 C26 C27 C28 0.0(9) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C28 C29 C30 C31 0.5(11) . . . . ?
P1 C26 C31 C30 177.8(5) . . . . ?
C27 C26 C31 C30 0.0(9) . . . . ?
C29 C30 C31 C26 -0.3(11) . . . . ?
Re P1 C32 C33 50.0(5) . . . . ?
Re P1 C32 C37 -135.6(4) . . . . ?
C26 P1 C32 C33 -81.6(5) . . . . ?
C26 P1 C32 C37 92.8(5) . . . . ?
C38 P1 C32 C33 168.1(4) . . . . ?
C38 P1 C32 C37 -17.6(5) . . . . ?
P1 C32 C33 C34 173.8(5) . . . . ?
C37 C32 C33 C34 -0.8(9) . . . . ?
C32 C33 C34 C35 1.3(10) . . . . ?
C33 C34 C35 C36 -0.8(10) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C35 C36 C37 C32 0.6(10) . . . . ?
P1 C32 C37 C36 -174.5(5) . . . . ?
C33 C32 C37 C36 -0.1(9) . . . . ?
Re P1 C38 C39 43.5(4) . . . . ?
C26 P1 C38 C39 172.4(4) . . . . ?
C32 P1 C38 C39 -80.5(4) . . . . ?
P1 C38 C39 P2 -48.2(5) . . . . ?
Re P2 C39 C38 30.5(5) . . . . ?
C23 P2 C39 C38 165.4(4) . . . . ?
C40 P2 C39 C38 -86.5(5) . . . . ?
Re P2 C40 C41 -46.2(4) . . . . ?
C23 P2 C40 C41 -178.3(4) . . . . ?
C39 P2 C40 C41 72.4(4) . . . . ?
P2 C40 C41 P3 49.2(5) . . . . ?
Re P3 C41 C40 -29.7(4) . . . . ?
C42 P3 C41 C40 94.2(4) . . . . ?
C48 P3 C41 C40 -160.4(4) . . . . ?
Re P3 C42 C43 158.1(4) . . . . ?
Re P3 C42 C47 -27.0(5) . . . . ?
C41 P3 C42 C43 38.4(5) . . . . ?
C41 P3 C42 C47 -146.7(4) . . . . ?
C48 P3 C42 C43 -70.0(5) . . . . ?
C48 P3 C42 C47 105.0(5) . . . . ?
P3 C42 C43 C44 175.8(4) . . . . ?
C47 C42 C43 C44 0.7(8) . . . . ?
C42 C43 C44 C45 -0.2(9) . . . . ?
C43 C44 C45 C46 -0.4(9) . . . . ?
C44 C45 C46 C47 0.3(10) . . . . ?
C45 C46 C47 C42 0.2(9) . . . . ?
P3 C42 C47 C46 -175.8(5) . . . . ?
C43 C42 C47 C46 -0.8(8) . . . . ?
Re P3 C48 C49 -133.0(4) . . . . ?
Re P3 C48 C53 52.1(5) . . . . ?
C41 P3 C48 C49 -9.9(5) . . . . ?
C41 P3 C48 C53 175.2(4) . . . . ?
C42 P3 C48 C49 98.8(5) . . . . ?
C42 P3 C48 C53 -76.1(5) . . . . ?
P3 C48 C49 C50 -174.6(5) . . . . ?
C53 C48 C49 C50 0.3(9) . . . . ?
C48 C49 C50 C51 -0.4(9) . . . . ?
C49 C50 C51 C52 0.6(10) . . . . ?
C50 C51 C52 C53 -0.7(9) . . . . ?
P3 C48 C53 C52 174.7(4) . . . . ?
C49 C48 C53 C52 -0.4(8) . . . . ?
C51 C52 C53 C48 0.6(9) . . . . ?
F1 C57 S O4 60.7(10) . . . . ?
F1 C57 S O5 -178.1(9) . . . . ?
F1 C57 S O6 -57.2(10) . . . . ?
F2 C57 S O4 -55.3(9) . . . . ?
F2 C57 S O5 65.9(9) . . . . ?
F2 C57 S O6 -173.3(9) . . . . ?
F3 C57 S O4 -177.7(12) . . . . ?
F3 C57 S O5 -56.5(14) . . . . ?
F3 C57 S O6 64.4(14) . . . . ?
O7 C58 C59 C60 6.2(10) . . . . ?
O7 C58 C59 C64 179.9(7) . . . . ?
O8 C58 C59 C60 -171.9(7) . . . . ?
O8 C58 C59 C64 1.9(10) . . . . ?
C58 C59 C60 C61 171.0(7) . . . . ?
C64 C59 C60 C61 -2.8(11) . . . . ?
C59 C60 C61 C62 0.9(11) . . . . ?
C59 C60 C61 N3 -171.9(7) . . . . ?
C60 C61 C62 C63 1.7(10) . . . . ?
C60 C61 C62 N4 -179.1(6) . . . . ?
N3 C61 C62 C63 175.1(7) . . . . ?
N3 C61 C62 N4 -5.8(10) . . . . ?
C61 C62 C63 C64 -2.5(10) . . . . ?
N4 C62 C63 C64 178.3(6) . . . . ?
C58 C59 C64 C63 -171.9(7) . . . . ?
C60 C59 C64 C63 2.0(11) . . . . ?
C62 C63 C64 C59 0.6(11) . . . . ?
C66' C65 C66 C67 60(4) . . . . ?
C65 C66 C67 C68 -147(5) . . . . ?
C66 C67 C68 C69 -157(5) . . . . ?
C67 C68 C69 C68' 65(4) . . . . ?
C66 C65 C66' C67' -75(4) . . . . ?
C65 C66' C67' C68' 145(5) . . . . ?
C68 C69 C68' C67' -67(4) . . . . ?
C66' C67' C68' C69 133(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O7 0.84 1.89 2.661(8) 151.6 2_565
N4 H4A O5 0.88 2.39 3.195(12) 153.2 1_655
N4 H4B O4 0.88 2.30 3.068(9) 145.0 2_566

_refine_diff_density_max         5.940
_refine_diff_density_min         -3.207
_refine_diff_density_rms         0.212

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1001452'
