#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027324
loop_
_publ_author_name
'Jacobsen, Heiko'
'Heinze, Katja'
'Llamazares, Angela'
'Schmalle, Helmut W.'
'Artus, Georg'
'Berke, Heinz'
_publ_section_title
;
 Co-ordination chemistry of the [Re(NO)2(PR3)2]+ fragment:
 crystallographic and computational studies †
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1717
_journal_paper_doi               10.1039/a901384i
_journal_year                    1999
_chemical_formula_sum            'C73 H86 B F24 N2 O2.5 P2 Re'
_chemical_formula_weight         1746.39
_chemical_name_systematic
; 
                                  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.790(13)
_cell_angle_beta                 109.224(12)
_cell_angle_gamma                92.608(13)
_cell_formula_units_Z            2
_cell_length_a                   13.4230(14)
_cell_length_b                   17.641(2)
_cell_length_c                   17.946(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     3898.6(8)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'STOE IPDS diffractometer'
_diffrn_measurement_method       'phi oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35186
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.6659
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like with many faces'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.916
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         13859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0301P)²+52.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                9807
_reflns_number_total             13859
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            901384isup1.cif
_cod_data_source_block           I+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3898.4(8)
_cod_original_formula_sum        'C73 H86 B F24 N2 O2.50 P2 Re'
_cod_database_code               7027324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Re Re 0.96427(4) 0.76214(3) 0.74697(3) 0.03200(13) Uani 1 d .
P1 P 1.1370(2) 0.84149(16) 0.78603(16) 0.0285(6) Uani 1 d .
C1 C 1.1813(8) 0.8887(6) 0.8962(6) 0.029(2) Uani 1 d .
H1 H 1.2608 0.8954 0.9174 0.034 Uiso 1 calc R
C2 C 1.1456(9) 0.9684(6) 0.9166(6) 0.038(3) Uani 1 d .
H2A H 1.0671 0.9637 0.8938 0.046 Uiso 1 calc R
H2B H 1.1743 1.0042 0.8907 0.046 Uiso 1 calc R
C3 C 1.1823(11) 1.0031(7) 1.0077(7) 0.050(3) Uani 1 d .
H3A H 1.1528 1.0530 1.0178 0.060 Uiso 1 calc R
H3B H 1.2608 1.0141 1.0295 0.060 Uiso 1 calc R
C4 C 1.1465(12) 0.9476(7) 1.0515(7) 0.055(3) Uani 1 d .
H4A H 1.1765 0.9698 1.1108 0.066 Uiso 1 calc R
H4B H 1.0680 0.9422 1.0351 0.066 Uiso 1 calc R
C5 C 1.1820(10) 0.8680(7) 1.0323(6) 0.045(3) Uani 1 d .
H5A H 1.1533 0.8324 1.0584 0.054 Uiso 1 calc R
H5B H 1.2606 0.8724 1.0547 0.054 Uiso 1 calc R
C6 C 1.1438(9) 0.8339(6) 0.9407(6) 0.037(3) Uani 1 d .
H6A H 1.0652 0.8244 0.9194 0.045 Uiso 1 calc R
H6B H 1.1712 0.7831 0.9299 0.045 Uiso 1 calc R
C7 C 1.1285(8) 0.9200(6) 0.7306(6) 0.032(2) Uani 1 d .
H7 H 1.0960 0.9618 0.7582 0.039 Uiso 1 calc R
C8 C 1.0552(9) 0.8975(7) 0.6429(7) 0.041(3) Uani 1 d .
H8A H 0.9833 0.8785 0.6402 0.049 Uiso 1 calc R
H8B H 1.0818 0.8546 0.6126 0.049 Uiso 1 calc R
C9 C 1.0490(10) 0.9665(8) 0.6041(8) 0.052(3) Uani 1 d .
H9A H 1.0053 0.9492 0.5458 0.063 Uiso 1 calc R
H9B H 1.0132 1.0063 0.6297 0.063 Uiso 1 calc R
C10 C 1.1574(10) 1.0028(8) 0.6123(8) 0.059(4) Uani 1 d .
H10A H 1.1496 1.0490 0.5884 0.071 Uiso 1 calc R
H10B H 1.1905 0.9648 0.5821 0.071 Uiso 1 calc R
C11 C 1.2291(10) 1.0274(7) 0.7013(9) 0.057(4) Uani 1 d .
H11A H 1.1991 1.0687 0.7306 0.069 Uiso 1 calc R
H11B H 1.3004 1.0491 0.7051 0.069 Uiso 1 calc R
C12 C 1.2394(8) 0.9578(6) 0.7410(7) 0.035(2) Uani 1 d .
H12A H 1.2820 0.9755 0.7995 0.042 Uiso 1 calc R
H12B H 1.2766 0.9188 0.7157 0.042 Uiso 1 calc R
C13 C 1.2480(9) 0.7863(7) 0.7753(7) 0.039(3) Uani 1 d .
H13 H 1.3112 0.8257 0.7891 0.047 Uiso 1 calc R
C14 C 1.2207(9) 0.7438(7) 0.6860(6) 0.039(3) Uani 1 d .
H14A H 1.2023 0.7816 0.6512 0.047 Uiso 1 calc R
H14B H 1.1583 0.7041 0.6697 0.047 Uiso 1 calc R
C15 C 1.3159(11) 0.7041(8) 0.6742(8) 0.055(3) Uani 1 d .
H15A H 1.2959 0.6750 0.6170 0.066 Uiso 1 calc R
H15B H 1.3759 0.7446 0.6854 0.066 Uiso 1 calc R
C16 C 1.3504(13) 0.6502(9) 0.7276(8) 0.068(4) Uani 1 d .
H16A H 1.4138 0.6279 0.7202 0.081 Uiso 1 calc R
H16B H 1.2931 0.6067 0.7131 0.081 Uiso 1 calc R
C17 C 1.3768(12) 0.6924(9) 0.8154(8) 0.062(4) Uani 1 d .
H17A H 1.4387 0.7326 0.8314 0.074 Uiso 1 calc R
H17B H 1.3963 0.6549 0.8504 0.074 Uiso 1 calc R
C18 C 1.2806(10) 0.7318(8) 0.8279(7) 0.052(3) Uani 1 d .
H18A H 1.2204 0.6912 0.8155 0.063 Uiso 1 calc R
H18B H 1.3001 0.7601 0.8853 0.063 Uiso 1 calc R
P2 P 0.8309(2) 0.65980(16) 0.74245(16) 0.0313(6) Uani 1 d .
C19 C 0.7950(9) 0.6692(6) 0.8342(6) 0.036(2) Uani 1 d .
H19 H 0.7480 0.6205 0.8266 0.044 Uiso 1 calc R
C20 C 0.7317(10) 0.7364(7) 0.8453(7) 0.048(3) Uani 1 d .
H20A H 0.6656 0.7283 0.7976 0.057 Uiso 1 calc R
H20B H 0.7735 0.7853 0.8482 0.057 Uiso 1 calc R
C21 C 0.7029(11) 0.7450(9) 0.9221(7) 0.059(4) Uani 1 d .
H21A H 0.6661 0.7919 0.9288 0.071 Uiso 1 calc R
H21B H 0.6537 0.6990 0.9165 0.071 Uiso 1 calc R
C22 C 0.8005(11) 0.7521(8) 0.9958(7) 0.055(4) Uani 1 d .
H22A H 0.8463 0.8010 1.0045 0.066 Uiso 1 calc R
H22B H 0.7793 0.7549 1.0441 0.066 Uiso 1 calc R
C23 C 0.8618(11) 0.6843(8) 0.9866(7) 0.054(3) Uani 1 d .
H23A H 0.8188 0.6361 0.9839 0.065 Uiso 1 calc R
H23B H 0.9276 0.6922 1.0346 0.065 Uiso 1 calc R
C24 C 0.8906(9) 0.6748(7) 0.9110(6) 0.044(3) Uani 1 d .
H24A H 0.9260 0.6271 0.9047 0.053 Uiso 1 calc R
H24B H 0.9421 0.7198 0.9175 0.053 Uiso 1 calc R
C25 C 0.7036(9) 0.6512(6) 0.6577(7) 0.038(3) Uani 1 d .
H25 H 0.6466 0.6300 0.6750 0.045 Uiso 1 calc R
C26 C 0.6992(11) 0.5944(7) 0.5787(7) 0.051(3) Uani 1 d .
H26A H 0.7569 0.6120 0.5609 0.061 Uiso 1 calc R
H26B H 0.7100 0.5417 0.5887 0.061 Uiso 1 calc R
C27 C 0.5920(12) 0.5909(8) 0.5124(8) 0.063(4) Uani 1 d .
H27A H 0.5929 0.5576 0.4611 0.075 Uiso 1 calc R
H27B H 0.5360 0.5662 0.5274 0.075 Uiso 1 calc R
C28 C 0.5647(11) 0.6681(8) 0.4986(8) 0.056(3) Uani 1 d .
H28A H 0.4922 0.6620 0.4580 0.067 Uiso 1 calc R
H28B H 0.6146 0.6898 0.4759 0.067 Uiso 1 calc R
C29 C 0.5691(10) 0.7246(8) 0.5750(7) 0.050(3) Uani 1 d .
H29A H 0.5128 0.7066 0.5940 0.060 Uiso 1 calc R
H29B H 0.5559 0.7765 0.5636 0.060 Uiso 1 calc R
C30 C 0.6759(9) 0.7310(6) 0.6402(7) 0.039(3) Uani 1 d .
H30A H 0.6758 0.7666 0.6906 0.047 Uiso 1 calc R
H30B H 0.7312 0.7540 0.6232 0.047 Uiso 1 calc R
C31 C 0.8911(10) 0.5683(7) 0.7292(7) 0.047(3) Uani 1 d .
H31 H 0.8815 0.5543 0.6702 0.056 Uiso 1 calc R
C32 C 0.8387(13) 0.4966(7) 0.7436(9) 0.061(4) Uani 1 d .
H32A H 0.8449 0.5059 0.8014 0.073 Uiso 1 calc R
H32B H 0.7622 0.4877 0.7103 0.073 Uiso 1 calc R
C33 C 0.8905(15) 0.4247(8) 0.7219(10) 0.084(5) Uani 1 d .
H33A H 0.8762 0.4113 0.6627 0.100 Uiso 1 calc R
H33B H 0.8594 0.3801 0.7361 0.100 Uiso 1 calc R
C34 C 1.0103(17) 0.4390(11) 0.7672(12) 0.109(8) Uani 1 d .
H34A H 1.0424 0.3920 0.7504 0.131 Uiso 1 calc R
H34B H 1.0240 0.4472 0.8261 0.131 Uiso 1 calc R
C35 C 1.0644(15) 0.5103(12) 0.7514(10) 0.100(7) Uani 1 d .
H35A H 1.0580 0.5000 0.6935 0.120 Uiso 1 calc R
H35B H 1.1409 0.5188 0.7846 0.120 Uiso 1 calc R
C36 C 1.0125(12) 0.5848(8) 0.7726(9) 0.063(4) Uani 1 d .
H36A H 1.0291 0.6004 0.8321 0.076 Uiso 1 calc R
H36B H 1.0415 0.6281 0.7554 0.076 Uiso 1 calc R
N1 N 0.9061(8) 0.8434(6) 0.7766(6) 0.045(2) Uani 1 d .
O1 O 0.8585(8) 0.9008(6) 0.7812(6) 0.068(3) Uani 1 d .
N2 N 0.9415(7) 0.7322(5) 0.6420(5) 0.037(2) Uani 1 d .
O2 O 0.9119(8) 0.7244(6) 0.5710(5) 0.062(3) Uani 1 d .
B1 B 0.5714(9) 0.1976(7) 0.7273(7) 0.028(2) Uani 1 d .
C42 C 0.6721(8) 0.1843(5) 0.6954(5) 0.026(2) Uani 1 d .
C43 C 0.6753(8) 0.2074(6) 0.6260(6) 0.031(2) Uani 1 d .
H43 H 0.6138 0.2246 0.5927 0.037 Uiso 1 calc R
C44 C 0.7659(9) 0.2061(6) 0.6043(6) 0.035(2) Uani 1 d .
C441 C 0.7615(10) 0.2314(8) 0.5292(7) 0.049(3) Uani 1 d .
F441 F 0.8541(7) 0.2400(8) 0.5208(6) 0.117(5) Uani 1 d .
F442 F 0.6963(9) 0.1850(6) 0.4635(5) 0.098(3) Uani 1 d .
F443 F 0.7263(9) 0.3004(6) 0.5269(6) 0.096(3) Uani 1 d .
C45 C 0.8569(9) 0.1834(6) 0.6514(6) 0.037(2) Uani 1 d .
H45 H 0.9190 0.1833 0.6371 0.044 Uiso 1 calc R
C46 C 0.8559(8) 0.1605(6) 0.7208(6) 0.032(2) Uani 1 d .
C461 C 0.9534(10) 0.1363(9) 0.7751(8) 0.051(3) Uani 1 d .
F461 F 1.0370(6) 0.1480(8) 0.7571(6) 0.107(4) Uani 1 d .
F462 F 0.9447(8) 0.0594(6) 0.7718(7) 0.104(4) Uani 1 d .
F463 F 0.9719(7) 0.1646(7) 0.8514(5) 0.103(4) Uani 1 d .
C47 C 0.7646(8) 0.1599(6) 0.7411(6) 0.030(2) Uani 1 d .
H47 H 0.7656 0.1421 0.7879 0.036 Uiso 1 calc R
C48 C 0.5587(8) 0.1369(6) 0.7822(6) 0.027(2) Uani 1 d .
C49 C 0.5691(8) 0.0581(6) 0.7601(6) 0.030(2) Uani 1 d .
H49 H 0.5930 0.0406 0.7159 0.037 Uiso 1 calc R
C50 C 0.5457(8) 0.0042(6) 0.8001(6) 0.029(2) Uani 1 d .
C501 C 0.5561(10) -0.0799(7) 0.7715(8) 0.044(3) Uani 1 d .
F501 F 0.6505(8) -0.0915(5) 0.7697(8) 0.106(4) Uani 1 d .
F502 F 0.5373(10) -0.1244(5) 0.8180(6) 0.107(4) Uani 1 d .
F503 F 0.4911(9) -0.1112(5) 0.6987(6) 0.096(3) Uani 1 d .
C51 C 0.5110(8) 0.0268(6) 0.8646(6) 0.033(2) Uani 1 d .
H51 H 0.4954 -0.0099 0.8925 0.039 Uiso 1 calc R
C52 C 0.4995(8) 0.1047(7) 0.8874(6) 0.033(2) Uani 1 d .
C521 C 0.4610(11) 0.1306(8) 0.9563(8) 0.050(3) Uani 1 d .
F521 F 0.5196(12) 0.1126(9) 1.0242(6) 0.147(6) Uani 1 d .
F522 F 0.3702(10) 0.1006(10) 0.9451(8) 0.214(10) Uani 1 d .
F523 F 0.4658(11) 0.2040(6) 0.9813(7) 0.121(5) Uani 1 d .
C53 C 0.5218(8) 0.1577(6) 0.8467(6) 0.031(2) Uani 1 d .
H53 H 0.5116 0.2106 0.8633 0.037 Uiso 1 calc R
C54 C 0.4557(8) 0.1833(6) 0.6540(6) 0.028(2) Uani 1 d .
C55 C 0.4324(8) 0.1309(6) 0.5795(6) 0.030(2) Uani 1 d .
H55 H 0.4880 0.1047 0.5683 0.036 Uiso 1 calc R
C56 C 0.3319(8) 0.1153(6) 0.5210(6) 0.034(2) Uani 1 d .
C561 C 0.3130(11) 0.0572(8) 0.4454(7) 0.050(3) Uani 1 d .
F561 F 0.2382(13) 0.0670(10) 0.3844(6) 0.194(9) Uani 1 d .
F562 F 0.3904(10) 0.0524(9) 0.4193(7) 0.154(6) Uani 1 d .
F563 F 0.2937(18) -0.0117(7) 0.4486(8) 0.211(10) Uani 1 d .
C57 C 0.2492(9) 0.1528(6) 0.5335(7) 0.036(2) Uani 1 d .
H57 H 0.1810 0.1441 0.4924 0.043 Uiso 1 calc R
C58 C 0.2684(8) 0.2038(6) 0.6081(6) 0.032(2) Uani 1 d .
C581 C 0.1815(10) 0.2442(8) 0.6268(8) 0.047(3) Uani 1 d .
F581 F 0.1801(7) 0.2422(6) 0.7006(5) 0.088(3) Uani 1 d .
F582 F 0.0856(6) 0.2139(6) 0.5757(5) 0.085(3) Uani 1 d .
F583 F 0.1882(7) 0.3187(5) 0.6246(6) 0.086(3) Uani 1 d .
C59 C 0.3685(8) 0.2176(6) 0.6664(6) 0.029(2) Uani 1 d .
H59 H 0.3788 0.2520 0.7173 0.035 Uiso 1 calc R
C60 C 0.6014(8) 0.2877(6) 0.7806(6) 0.027(2) Uani 1 d .
C61 C 0.5565(8) 0.3506(6) 0.7519(6) 0.029(2) Uani 1 d .
H61 H 0.5037 0.3405 0.6993 0.035 Uiso 1 calc R
C62 C 0.5854(9) 0.4269(6) 0.7966(7) 0.035(2) Uani 1 d .
C621 C 0.5302(11) 0.4903(8) 0.7636(9) 0.060(4) Uani 1 d .
F621 F 0.4263(7) 0.4734(5) 0.7355(8) 0.107(4) Uani 1 d .
F622 F 0.5564(7) 0.5591(4) 0.8138(5) 0.077(3) Uani 1 d .
F623 F 0.5519(9) 0.5012(5) 0.6973(6) 0.094(3) Uani 1 d .
C63 C 0.6620(9) 0.4446(6) 0.8730(7) 0.042(3) Uani 1 d .
H63 H 0.6800 0.4967 0.9048 0.051 Uiso 1 calc R
C64 C 0.7120(10) 0.3841(7) 0.9021(7) 0.045(3) Uani 1 d .
C641 C 0.7983(17) 0.4002(10) 0.9816(10) 0.089(6) Uani 1 d .
F641 F 0.8237(13) 0.4704(6) 1.0195(7) 0.171(7) Uani 1 d .
F642 F 0.7757(15) 0.3646(9) 1.0335(7) 0.186(8) Uani 1 d .
F643 F 0.8800(12) 0.3709(14) 0.9812(9) 0.239(12) Uani 1 d .
C65 C 0.6801(9) 0.3076(6) 0.8572(6) 0.036(3) Uani 1 d .
H65 H 0.7134 0.2670 0.8797 0.043 Uiso 1 calc R
C37 C 0.9848(16) 0.4270(12) 0.5097(11) 0.092(5) Uiso 1 d .
H37 H 0.9737 0.3752 0.5153 0.110 Uiso 1 calc R
C38 C 0.9012(17) 0.4667(12) 0.4877(12) 0.095(6) Uiso 1 d .
H38 H 0.8320 0.4440 0.4801 0.114 Uiso 1 calc R
C39 C 0.9163(16) 0.5410(11) 0.4761(11) 0.091(5) Uiso 1 d .
H39 H 0.8574 0.5690 0.4584 0.110 Uiso 1 calc R
O3 O 0.536(3) 0.484(2) 0.026(2) 0.135(11) Uiso 0.50 d P
C702 C 0.492(5) 0.422(3) -0.006(3) 0.120(15) Uiso 0.50 d P
H70A H 0.4706 0.3922 0.0325 0.144 Uiso 0.50 d P
H70B H 0.5421 0.3818 -0.0198 0.144 Uiso 0.50 d P
C703 C 0.619(4) 0.505(3) 0.097(3) 0.120(15) Uiso 0.50 d P
H70C H 0.6421 0.4603 0.0602 0.144 Uiso 0.50 d P
H70D H 0.5676 0.4713 0.1097 0.144 Uiso 0.50 d P
C704 C 0.668(6) 0.588(4) 0.131(4) 0.19(3) Uiso 0.50 d P
H70E H 0.7154 0.5545 0.1713 0.282 Uiso 0.50 d P
H70F H 0.6192 0.6027 0.1475 0.282 Uiso 0.50 d P
H70G H 0.6944 0.5920 0.0964 0.282 Uiso 0.50 d P
C705 C 0.424(6) 0.378(4) -0.054(4) 0.17(2) Uiso 0.50 d P
H70H H 0.3941 0.3121 -0.0836 0.250 Uiso 0.50 d P
H70I H 0.4010 0.3778 -0.1293 0.250 Uiso 0.50 d P
H70J H 0.3302 0.3836 -0.0747 0.250 Uiso 0.50 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re N2 115.9(4) . . yes
N1 Re P2 99.0(3) . . yes
N2 Re P2 93.1(3) . . yes
N1 Re P1 91.5(3) . . yes
N2 Re P1 97.5(3) . . yes
P2 Re P1 159.93(8) . . yes
C7 P1 C13 108.5(5) . . yes
C7 P1 C1 107.5(5) . . yes
C13 P1 C1 104.1(5) . . yes
C7 P1 Re 112.0(3) . . yes
C13 P1 Re 115.4(4) . . yes
C1 P1 Re 108.7(3) . . yes
C2 C1 C6 109.7(8) . . yes
C2 C1 P1 115.1(7) . . yes
C6 C1 P1 109.3(7) . . yes
C2 C1 H1 107.5 . . yes
C6 C1 H1 107.5 . . yes
P1 C1 H1 107.5 . . yes
C1 C2 C3 112.6(9) . . yes
C1 C2 H2A 109.1 . . yes
C3 C2 H2A 109.1 . . yes
C1 C2 H2B 109.1 . . yes
C3 C2 H2B 109.1 . . yes
H2A C2 H2B 107.8 . . yes
C2 C3 C4 111.4(10) . . yes
C2 C3 H3A 109.4 . . yes
C4 C3 H3A 109.4 . . yes
C2 C3 H3B 109.4 . . yes
C4 C3 H3B 109.4 . . yes
H3A C3 H3B 108.0 . . yes
C5 C4 C3 111.4(10) . . yes
C5 C4 H4A 109.4 . . yes
C3 C4 H4A 109.4 . . yes
C5 C4 H4B 109.4 . . yes
C3 C4 H4B 109.4 . . yes
H4A C4 H4B 108.0 . . yes
C4 C5 C6 111.1(9) . . yes
C4 C5 H5A 109.4 . . yes
C6 C5 H5A 109.4 . . yes
C4 C5 H5B 109.4 . . yes
C6 C5 H5B 109.4 . . yes
H5A C5 H5B 108.0 . . yes
C5 C6 C1 111.8(10) . . yes
C5 C6 H6A 109.3 . . yes
C1 C6 H6A 109.3 . . yes
C5 C6 H6B 109.3 . . yes
C1 C6 H6B 109.3 . . yes
H6A C6 H6B 107.9 . . yes
C8 C7 C12 112.9(8) . . yes
C8 C7 P1 114.7(7) . . yes
C12 C7 P1 111.7(7) . . yes
C8 C7 H7 105.6 . . yes
C12 C7 H7 105.6 . . yes
P1 C7 H7 105.6 . . yes
C7 C8 C9 110.8(10) . . yes
C7 C8 H8A 109.5 . . yes
C9 C8 H8A 109.5 . . yes
C7 C8 H8B 109.5 . . yes
C9 C8 H8B 109.5 . . yes
H8A C8 H8B 108.1 . . yes
C10 C9 C8 112.3(10) . . yes
C10 C9 H9A 109.1 . . yes
C8 C9 H9A 109.1 . . yes
C10 C9 H9B 109.1 . . yes
C8 C9 H9B 109.1 . . yes
H9A C9 H9B 107.9 . . yes
C9 C10 C11 111.0(10) . . yes
C9 C10 H10A 109.4 . . yes
C11 C10 H10A 109.4 . . yes
C9 C10 H10B 109.4 . . yes
C11 C10 H10B 109.4 . . yes
H10A C10 H10B 108.0 . . yes
C10 C11 C12 110.8(10) . . yes
C10 C11 H11A 109.5 . . yes
C12 C11 H11A 109.5 . . yes
C10 C11 H11B 109.5 . . yes
C12 C11 H11B 109.5 . . yes
H11A C11 H11B 108.1 . . yes
C11 C12 C7 110.1(9) . . yes
C11 C12 H12A 109.6 . . yes
C7 C12 H12A 109.7 . . yes
C11 C12 H12B 109.6 . . yes
C7 C12 H12B 109.6 . . yes
H12A C12 H12B 108.2 . . yes
C18 C13 C14 110.2(9) . . yes
C18 C13 P1 116.4(8) . . yes
C14 C13 P1 109.2(7) . . yes
C18 C13 H13 106.9 . . yes
C14 C13 H13 106.9 . . yes
P1 C13 H13 106.9 . . yes
C13 C14 C15 110.2(9) . . yes
C13 C14 H14A 109.6 . . yes
C15 C14 H14A 109.6 . . yes
C13 C14 H14B 109.6 . . yes
C15 C14 H14B 109.6 . . yes
H14A C14 H14B 108.1 . . yes
C16 C15 C14 112.0(10) . . yes
C16 C15 H15A 109.2 . . yes
C14 C15 H15A 109.2 . . yes
C16 C15 H15B 109.2 . . yes
C14 C15 H15B 109.2 . . yes
H15A C15 H15B 107.9 . . yes
C15 C16 C17 110.3(11) . . yes
C15 C16 H16A 109.6 . . yes
C17 C16 H16A 109.6 . . yes
C15 C16 H16B 109.6 . . yes
C17 C16 H16B 109.6 . . yes
H16A C16 H16B 108.1 . . yes
C16 C17 C18 110.7(11) . . yes
C16 C17 H17A 109.5 . . yes
C18 C17 H17A 109.5 . . yes
C16 C17 H17B 109.5 . . yes
C18 C17 H17B 109.5 . . yes
H17A C17 H17B 108.1 . . yes
C13 C18 C17 110.9(9) . . yes
C13 C18 H18A 109.5 . . yes
C17 C18 H18A 109.5 . . yes
C13 C18 H18B 109.5 . . yes
C17 C18 H18B 109.5 . . yes
H18A C18 H18B 108.0 . . yes
C19 P2 C31 107.4(5) . . yes
C19 P2 C25 105.5(5) . . yes
C31 P2 C25 109.4(5) . . yes
C19 P2 Re 115.9(4) . . yes
C31 P2 Re 105.2(4) . . yes
C25 P2 Re 113.3(3) . . yes
C20 C19 C24 110.4(9) . . yes
C20 C19 P2 112.3(7) . . yes
C24 C19 P2 113.1(7) . . yes
C20 C19 H19 106.9 . . yes
C24 C19 H19 106.9 . . yes
P2 C19 H19 106.9 . . yes
C19 C20 C21 112.4(10) . . yes
C19 C20 H20A 109.1 . . yes
C21 C20 H20A 109.1 . . yes
C19 C20 H20B 109.1 . . yes
C21 C20 H20B 109.1 . . yes
H20A C20 H20B 107.8 . . yes
C22 C21 C20 111.1(10) . . yes
C22 C21 H21A 109.4 . . yes
C20 C21 H21A 109.4 . . yes
C22 C21 H21B 109.4 . . yes
C20 C21 H21B 109.4 . . yes
H21A C21 H21B 108.0 . . yes
C23 C22 C21 111.3(11) . . yes
C23 C22 H22A 109.4 . . yes
C21 C22 H22A 109.4 . . yes
C23 C22 H22B 109.4 . . yes
C21 C22 H22B 109.4 . . yes
H22A C22 H22B 108.0 . . yes
C22 C23 C24 111.4(10) . . yes
C22 C23 H23A 109.4 . . yes
C24 C23 H23A 109.4 . . yes
C22 C23 H23B 109.4 . . yes
C24 C23 H23B 109.4 . . yes
H23A C23 H23B 108.0 . . yes
C23 C24 C19 113.3(10) . . yes
C23 C24 H24A 108.9 . . yes
C19 C24 H24A 108.9 . . yes
C23 C24 H24B 108.9 . . yes
C19 C24 H24B 108.9 . . yes
H24A C24 H24B 107.7 . . yes
C30 C25 C26 109.6(9) . . yes
C30 C25 P2 112.1(8) . . yes
C26 C25 P2 113.7(8) . . yes
C30 C25 H25 107.0 . . yes
C26 C25 H25 107.0 . . yes
P2 C25 H25 107.0 . . yes
C27 C26 C25 110.2(11) . . yes
C27 C26 H26A 109.6 . . yes
C25 C26 H26A 109.6 . . yes
C27 C26 H26B 109.6 . . yes
C25 C26 H26B 109.6 . . yes
H26A C26 H26B 108.1 . . yes
C28 C27 C26 113.5(11) . . yes
C28 C27 H27A 108.9 . . yes
C26 C27 H27A 108.9 . . yes
C28 C27 H27B 108.9 . . yes
C26 C27 H27B 108.9 . . yes
H27A C27 H27B 107.7 . . yes
C27 C28 C29 112.4(11) . . yes
C27 C28 H28A 109.1 . . yes
C29 C28 H28A 109.1 . . yes
C27 C28 H28B 109.1 . . yes
C29 C28 H28B 109.1 . . yes
H28A C28 H28B 107.8 . . yes
C28 C29 C30 110.7(10) . . yes
C28 C29 H29A 109.5 . . yes
C30 C29 H29A 109.5 . . yes
C28 C29 H29B 109.5 . . yes
C30 C29 H29B 109.5 . . yes
H29A C29 H29B 108.1 . . yes
C29 C30 C25 112.0(10) . . yes
C29 C30 H30A 109.2 . . yes
C25 C30 H30A 109.2 . . yes
C29 C30 H30B 109.2 . . yes
C25 C30 H30B 109.2 . . yes
H30A C30 H30B 107.9 . . yes
C32 C31 C36 114.6(11) . . yes
C32 C31 P2 117.6(9) . . yes
C36 C31 P2 109.8(8) . . yes
C32 C31 H31 104.4 . . yes
C36 C31 H31 104.4 . . yes
P2 C31 H31 104.4 . . yes
C33 C32 C31 111.0(12) . . yes
C33 C32 H32A 109.4 . . yes
C31 C32 H32A 109.4 . . yes
C33 C32 H32B 109.4 . . yes
C31 C32 H32B 109.4 . . yes
H32A C32 H32B 108.0 . . yes
C32 C33 C34 110.7(13) . . yes
C32 C33 H33A 109.5 . . yes
C34 C33 H33A 109.5 . . yes
C32 C33 H33B 109.5 . . yes
C34 C33 H33B 109.5 . . yes
H33A C33 H33B 108.1 . . yes
C33 C34 C35 112.8(14) . . yes
C33 C34 H34A 109.0 . . yes
C35 C34 H34A 109.0 . . yes
C33 C34 H34B 109.0 . . yes
C35 C34 H34B 109.0 . . yes
H34A C34 H34B 107.8 . . yes
C34 C35 C36 110.9(14) . . yes
C34 C35 H35A 109.5 . . yes
C36 C35 H35A 109.5 . . yes
C34 C35 H35B 109.5 . . yes
C36 C35 H35B 109.5 . . yes
H35A C35 H35B 108.1 . . yes
C31 C36 C35 109.6(13) . . yes
C31 C36 H36A 109.7 . . yes
C35 C36 H36A 109.7 . . yes
C31 C36 H36B 109.7 . . yes
C35 C36 H36B 109.7 . . yes
H36A C36 H36B 108.2 . . yes
O1 N1 Re 166.9(9) . . yes
O2 N2 Re 165.7(9) . . yes
C60 B1 C48 111.6(8) . . yes
C60 B1 C54 112.5(8) . . yes
C48 B1 C54 103.9(8) . . yes
C60 B1 C42 102.7(8) . . yes
C48 B1 C42 112.5(8) . . yes
C54 B1 C42 113.8(8) . . yes
C47 C42 C43 115.9(8) . . yes
C47 C42 B1 122.0(8) . . yes
C43 C42 B1 121.5(8) . . yes
C44 C43 C42 122.0(9) . . yes
C44 C43 H43 119.0 . . yes
C42 C43 H43 119.0 . . yes
C45 C44 C43 121.0(9) . . yes
C45 C44 C441 120.8(9) . . yes
C43 C44 C441 118.2(10) . . yes
F442 C441 F441 108.2(11) . . yes
F442 C441 F443 103.8(11) . . yes
F441 C441 F443 104.4(12) . . yes
F442 C441 C44 113.2(11) . . yes
F441 C441 C44 113.6(10) . . yes
F443 C441 C44 112.9(10) . . yes
C44 C45 C46 118.1(9) . . yes
C44 C45 H45 121.0 . . yes
C46 C45 H45 121.0 . . yes
C47 C46 C45 120.8(10) . . yes
C47 C46 C461 118.8(9) . . yes
C45 C46 C461 120.4(9) . . yes
F461 C461 F463 110.9(13) . . yes
F461 C461 F462 103.4(11) . . yes
F463 C461 F462 100.9(11) . . yes
F461 C461 C46 114.2(10) . . yes
F463 C461 C46 113.6(10) . . yes
F462 C461 C46 112.7(12) . . yes
C42 C47 C46 122.2(9) . . yes
C42 C47 H47 118.9 . . yes
C46 C47 H47 118.9 . . yes
C49 C48 C53 115.4(9) . . yes
C49 C48 B1 121.7(8) . . yes
C53 C48 B1 122.2(8) . . yes
C50 C49 C48 122.4(8) . . yes
C50 C49 H49 118.8 . . yes
C48 C49 H49 118.8 . . yes
C51 C50 C49 120.9(9) . . yes
C51 C50 C501 119.8(8) . . yes
C49 C50 C501 119.3(8) . . yes
F503 C501 F501 105.4(11) . . yes
F503 C501 F502 105.5(11) . . yes
F501 C501 F502 105.6(11) . . yes
F503 C501 C50 113.4(10) . . yes
F501 C501 C50 113.2(10) . . yes
F502 C501 C50 113.1(9) . . yes
C50 C51 C52 117.8(8) . . yes
C50 C51 H51 121.1 . . yes
C52 C51 H51 121.1 . . yes
C53 C52 C51 121.0(8) . . yes
C53 C52 C521 120.1(10) . . yes
C51 C52 C521 118.9(9) . . yes
F522 C521 F523 108.2(13) . . yes
F522 C521 F521 103.2(13) . . yes
F523 C521 F521 100.1(13) . . yes
F522 C521 C52 114.5(12) . . yes
F523 C521 C52 115.7(10) . . yes
F521 C521 C52 113.5(10) . . yes
C52 C53 C48 122.5(10) . . yes
C52 C53 H53 118.7 . . yes
C48 C53 H53 118.7 . . yes
C55 C54 C59 114.8(9) . . yes
C55 C54 B1 123.9(8) . . yes
C59 C54 B1 120.9(8) . . yes
C56 C55 C54 122.9(9) . . yes
C56 C55 H55 118.6 . . yes
C54 C55 H55 118.6 . . yes
C57 C56 C55 120.9(10) . . yes
C57 C56 C561 119.6(11) . . yes
C55 C56 C561 119.5(10) . . yes
F563 C561 F561 105.2(17) . . yes
F563 C561 F562 101.3(15) . . yes
F561 C561 F562 102.2(13) . . yes
F563 C561 C56 115.1(11) . . yes
F561 C561 C56 115.4(12) . . yes
F562 C561 C56 115.8(12) . . yes
C56 C57 C58 118.0(10) . . yes
C56 C57 H57 121.0 . . yes
C58 C57 H57 121.0 . . yes
C59 C58 C57 120.4(9) . . yes
C59 C58 C581 118.8(10) . . yes
C57 C58 C581 120.8(10) . . yes
F582 C581 F583 105.0(10) . . yes
F582 C581 F581 105.7(10) . . yes
F583 C581 F581 106.2(11) . . yes
F582 C581 C58 113.6(11) . . yes
F583 C581 C58 113.3(10) . . yes
F581 C581 C58 112.4(10) . . yes
C58 C59 C54 122.9(9) . . yes
C58 C59 H59 118.5 . . yes
C54 C59 H59 118.5 . . yes
C65 C60 C61 115.0(9) . . yes
C65 C60 B1 121.3(8) . . yes
C61 C60 B1 123.5(9) . . yes
C62 C61 C60 122.9(9) . . yes
C62 C61 H61 118.6 . . yes
C60 C61 H61 118.6 . . yes
C63 C62 C61 120.8(9) . . yes
C63 C62 C621 119.4(11) . . yes
C61 C62 C621 119.8(11) . . yes
F622 C621 F621 109.4(12) . . yes
F622 C621 F623 104.4(11) . . yes
F621 C621 F623 102.8(12) . . yes
F622 C621 C62 114.8(12) . . yes
F621 C621 C62 112.4(11) . . yes
F623 C621 C62 112.0(11) . . yes
C62 C63 C64 118.0(10) . . yes
C62 C63 H63 121.0 . . yes
C64 C63 H63 121.0 . . yes
C63 C64 C65 120.3(11) . . yes
C63 C64 C641 120.3(12) . . yes
C65 C64 C641 119.4(11) . . yes
F643 C641 F641 109(2) . . yes
F643 C641 F642 98.0(17) . . yes
F641 C641 F642 104.0(17) . . yes
F643 C641 C64 114.9(16) . . yes
F641 C641 C64 116.6(13) . . yes
F642 C641 C64 112.6(18) . . yes
C64 C65 C60 122.9(10) . . yes
C64 C65 H65 118.5 . . yes
C60 C65 H65 118.5 . . yes
C39 C37 C38 121(2) 2_766 . yes
C39 C37 H37 119.3 2_766 . yes
C38 C37 H37 119.3 . . yes
C37 C38 C39 120(2) . . yes
C37 C38 H38 120.2 . . yes
C39 C38 H38 120.2 . . yes
C37 C39 C38 119.0(19) 2_766 . yes
C37 C39 H39 120.5 2_766 . yes
C38 C39 H39 120.5 . . yes
C702 O3 C703 128(5) . . yes
C702 O3 O3 92(5) . 2_665 yes
C703 O3 O3 140(6) . 2_665 yes
C702 O3 C702 131(4) . 2_665 yes
C703 O3 C702 101(4) . 2_665 yes
O3 O3 C702 40(3) 2_665 2_665 yes
C702 O3 H70C 97(4) . . yes
C703 O3 H70C 43(2) . . yes
O3 O3 H70C 153(4) 2_665 . yes
C702 O3 H70C 126(4) 2_665 . yes
C705 C702 O3 155(7) . . yes
C705 C702 O3 106(5) . 2_665 yes
O3 C702 O3 49(4) . 2_665 yes
C705 C702 H70A 81(5) . . yes
O3 C702 H70A 113(5) . . yes
O3 C702 H70A 130(4) 2_665 . yes
C705 C702 H70B 85(6) . . yes
O3 C702 H70B 113(5) . . yes
O3 C702 H70B 135(4) 2_665 . yes
H70A C702 H70B 94(4) . . yes
O3 C703 C704 121(5) . . yes
O3 C703 H70C 74(3) . . yes
C704 C703 H70C 129(5) . . yes
O3 C703 H70D 76(4) . . yes
C704 C703 H70D 132(5) . . yes
H70C C703 H70D 97(4) . . yes
O3 C703 H70E 162(4) . . yes
C704 C703 H70E 41(3) . . yes
H70C C703 H70E 114(4) . . yes
H70D C703 H70E 117(4) . . yes
C703 C704 C705 94(5) . 2_665 yes
C703 C704 H70E 74(5) . . yes
C705 C704 H70E 168(7) 2_665 . yes
C703 C704 H70F 96(6) . . yes
C705 C704 H70F 72(5) 2_665 . yes
H70E C704 H70F 109(7) . . yes
C703 C704 H70G 98(6) . . yes
C705 C704 H70G 71(5) 2_665 . yes
H70E C704 H70G 109(7) . . yes
H70F C704 H70G 141(9) . . yes
C702 C705 C704 118(6) . 2_665 yes
C702 C705 H70A 47(4) . . yes
C704 C705 H70A 141(5) 2_665 . yes
C702 C705 H70B 45(4) . . yes
C704 C705 H70B 136(5) 2_665 . yes
H70A C705 H70B 64(3) . . yes
C702 C705 H70H 146(7) . . yes
C704 C705 H70H 95(5) 2_665 . yes
H70A C705 H70H 112(5) . . yes
H70B C705 H70H 105(4) . . yes
C702 C705 H70I 120(6) . . yes
C704 C705 H70I 40(3) 2_665 . yes
H70A C705 H70I 166(6) . . yes
H70B C705 H70I 107(4) . . yes
H70H C705 H70I 80(4) . . yes
C702 C705 H70J 127(6) . . yes
C704 C705 H70J 44(3) 2_665 . yes
H70A C705 H70J 110(4) . . yes
H70B C705 H70J 171(6) . . yes
H70H C705 H70J 83(5) . . yes
H70I C705 H70J 78(4) . . yes
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 N1 1.735(10) . yes
Re N2 1.766(8) . yes
Re P2 2.454(3) . yes
Re P1 2.462(3) . yes
P1 C7 1.850(10) . yes
P1 C13 1.857(10) . yes
P1 C1 1.862(10) . yes
C1 C2 1.519(14) . yes
C1 C6 1.536(13) . yes
C1 H1 1.0000 . yes
C2 C3 1.524(15) . yes
C2 H2A 0.9900 . yes
C2 H2B 0.9900 . yes
C3 C4 1.526(16) . yes
C3 H3A 0.9900 . yes
C3 H3B 0.9900 . yes
C4 C5 1.514(16) . yes
C4 H4A 0.9900 . yes
C4 H4B 0.9900 . yes
C5 C6 1.529(14) . yes
C5 H5A 0.9900 . yes
C5 H5B 0.9900 . yes
C6 H6A 0.9900 . yes
C6 H6B 0.9900 . yes
C7 C8 1.514(15) . yes
C7 C12 1.539(14) . yes
C7 H7 1.0000 . yes
C8 C9 1.514(14) . yes
C8 H8A 0.9900 . yes
C8 H8B 0.9900 . yes
C9 C10 1.511(17) . yes
C9 H9A 0.9900 . yes
C9 H9B 0.9900 . yes
C10 C11 1.527(19) . yes
C10 H10A 0.9900 . yes
C10 H10B 0.9900 . yes
C11 C12 1.530(14) . yes
C11 H11A 0.9900 . yes
C11 H11B 0.9900 . yes
C12 H12A 0.9900 . yes
C12 H12B 0.9900 . yes
C13 C18 1.464(15) . yes
C13 C14 1.537(15) . yes
C13 H13 1.0000 . yes
C14 C15 1.539(15) . yes
C14 H14A 0.9900 . yes
C14 H14B 0.9900 . yes
C15 C16 1.470(17) . yes
C15 H15A 0.9900 . yes
C15 H15B 0.9900 . yes
C16 C17 1.513(18) . yes
C16 H16A 0.9900 . yes
C16 H16B 0.9900 . yes
C17 C18 1.552(16) . yes
C17 H17A 0.9900 . yes
C17 H17B 0.9900 . yes
C18 H18A 0.9900 . yes
C18 H18B 0.9900 . yes
P2 C19 1.841(10) . yes
P2 C31 1.845(12) . yes
P2 C25 1.851(12) . yes
C19 C20 1.508(15) . yes
C19 C24 1.524(15) . yes
C19 H19 1.0000 . yes
C20 C21 1.529(14) . yes
C20 H20A 0.9900 . yes
C20 H20B 0.9900 . yes
C21 C22 1.503(18) . yes
C21 H21A 0.9900 . yes
C21 H21B 0.9900 . yes
C22 C23 1.494(17) . yes
C22 H22A 0.9900 . yes
C22 H22B 0.9900 . yes
C23 C24 1.509(14) . yes
C23 H23A 0.9900 . yes
C23 H23B 0.9900 . yes
C24 H24A 0.9900 . yes
C24 H24B 0.9900 . yes
C25 C30 1.539(15) . yes
C25 C26 1.542(15) . yes
C25 H25 1.0000 . yes
C26 C27 1.525(18) . yes
C26 H26A 0.9900 . yes
C26 H26B 0.9900 . yes
C27 C28 1.474(18) . yes
C27 H27A 0.9900 . yes
C27 H27B 0.9900 . yes
C28 C29 1.503(17) . yes
C28 H28A 0.9900 . yes
C28 H28B 0.9900 . yes
C29 C30 1.505(16) . yes
C29 H29A 0.9900 . yes
C29 H29B 0.9900 . yes
C30 H30A 0.9900 . yes
C30 H30B 0.9900 . yes
C31 C32 1.529(17) . yes
C31 C36 1.541(19) . yes
C31 H31 1.0000 . yes
C32 C33 1.517(18) . yes
C32 H32A 0.9900 . yes
C32 H32B 0.9900 . yes
C33 C34 1.53(3) . yes
C33 H33A 0.9900 . yes
C33 H33B 0.9900 . yes
C34 C35 1.55(3) . yes
C34 H34A 0.9900 . yes
C34 H34B 0.9900 . yes
C35 C36 1.552(19) . yes
C35 H35A 0.9900 . yes
C35 H35B 0.9900 . yes
C36 H36A 0.9900 . yes
C36 H36B 0.9900 . yes
N1 O1 1.225(12) . yes
N2 O2 1.180(11) . yes
B1 C60 1.634(15) . yes
B1 C48 1.635(14) . yes
B1 C54 1.641(15) . yes
B1 C42 1.642(13) . yes
C42 C47 1.386(13) . yes
C42 C43 1.401(12) . yes
C43 C44 1.392(13) . yes
C43 H43 0.9500 . yes
C44 C45 1.367(15) . yes
C44 C441 1.489(13) . yes
C441 F442 1.300(15) . yes
C441 F441 1.306(14) . yes
C441 F443 1.329(15) . yes
C45 C46 1.389(13) . yes
C45 H45 0.9500 . yes
C46 C47 1.389(13) . yes
C46 C461 1.492(15) . yes
C461 F461 1.285(13) . yes
C461 F463 1.293(14) . yes
C461 F462 1.344(16) . yes
C47 H47 0.9500 . yes
C48 C49 1.392(14) . yes
C48 C53 1.393(12) . yes
C49 C50 1.385(13) . yes
C49 H49 0.9500 . yes
C50 C51 1.379(13) . yes
C50 C501 1.496(15) . yes
C501 F503 1.297(15) . yes
C501 F501 1.303(14) . yes
C501 F502 1.328(12) . yes
C51 C52 1.382(14) . yes
C51 H51 0.9500 . yes
C52 C53 1.376(13) . yes
C52 C521 1.490(13) . yes
C521 F522 1.242(16) . yes
C521 F523 1.272(15) . yes
C521 F521 1.323(16) . yes
C53 H53 0.9500 . yes
C54 C55 1.390(14) . yes
C54 C59 1.403(13) . yes
C55 C56 1.384(14) . yes
C55 H55 0.9500 . yes
C56 C57 1.375(14) . yes
C56 C561 1.462(16) . yes
C561 F563 1.248(16) . yes
C561 F561 1.268(16) . yes
C561 F562 1.273(15) . yes
C57 C58 1.388(15) . yes
C57 H57 0.9500 . yes
C58 C59 1.378(14) . yes
C58 C581 1.489(14) . yes
C581 F582 1.321(15) . yes
C581 F583 1.322(14) . yes
C581 F581 1.340(13) . yes
C59 H59 0.9500 . yes
C60 C65 1.393(14) . yes
C60 C61 1.396(13) . yes
C61 C62 1.383(15) . yes
C61 H61 0.9500 . yes
C62 C63 1.380(16) . yes
C62 C621 1.485(15) . yes
C621 F622 1.309(16) . yes
C621 F621 1.315(16) . yes
C621 F623 1.361(16) . yes
C63 C64 1.388(15) . yes
C63 H63 0.9500 . yes
C64 C65 1.389(16) . yes
C64 C641 1.474(19) . yes
C641 F643 1.23(2) . yes
C641 F641 1.257(19) . yes
C641 F642 1.33(2) . yes
C65 H65 0.9500 . yes
C37 C39 1.34(2) 2_766 yes
C37 C38 1.34(2) . yes
C37 H37 0.9500 . yes
C38 C39 1.38(2) . yes
C38 H38 0.9500 . yes
C39 C37 1.34(2) 2_766 yes
C39 H39 0.9500 . yes
O3 C702 1.15(6) . yes
O3 C703 1.35(5) . yes
O3 O3 1.35(6) 2_665 yes
O3 C702 1.80(6) 2_665 yes
O3 H70C 1.46(3) . yes
C702 C705 1.15(7) . yes
C702 O3 1.80(6) 2_665 yes
C702 H70A 1.05(5) . yes
C702 H70B 1.05(5) . yes
C703 C704 1.49(8) . yes
C703 H70C 1.04(5) . yes
C703 H70D 1.01(5) . yes
C703 H70E 1.58(5) . yes
C704 C705 1.76(8) 2_665 yes
C704 H70E 1.08(7) . yes
C704 H70F 0.83(7) . yes
C704 H70G 0.83(7) . yes
C705 C704 1.76(8) 2_665 yes
C705 H70A 1.44(7) . yes
C705 H70B 1.49(7) . yes
C705 H70H 1.16(7) . yes
C705 H70I 1.28(7) . yes
C705 H70J 1.21(7) . yes
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_4
_geom_torsion_publ_flag
N1 Re P1 C7 -58.8(5) . . yes
N2 Re P1 C7 57.6(5) . . yes
P2 Re P1 C7 179.1(4) . . yes
N1 Re P1 C13 176.3(5) . . yes
N2 Re P1 C13 -67.3(5) . . yes
P2 Re P1 C13 54.2(5) . . yes
N1 Re P1 C1 59.9(4) . . yes
N2 Re P1 C1 176.3(5) . . yes
P2 Re P1 C1 -62.2(4) . . yes
C7 P1 C1 C2 31.2(9) . . yes
C13 P1 C1 C2 146.2(8) . . yes
Re P1 C1 C2 -90.3(7) . . yes
C7 P1 C1 C6 155.2(7) . . yes
C13 P1 C1 C6 -89.8(8) . . yes
Re P1 C1 C6 33.7(7) . . yes
C6 C1 C2 C3 55.0(12) . . yes
P1 C1 C2 C3 178.8(8) . . yes
C1 C2 C3 C4 -55.0(14) . . yes
C2 C3 C4 C5 54.3(15) . . yes
C3 C4 C5 C6 -55.1(15) . . yes
C4 C5 C6 C1 56.2(13) . . yes
C2 C1 C6 C5 -55.4(12) . . yes
P1 C1 C6 C5 177.5(7) . . yes
C13 P1 C7 C8 90.9(8) . . yes
C1 P1 C7 C8 -157.1(7) . . yes
Re P1 C7 C8 -37.7(8) . . yes
C13 P1 C7 C12 -39.1(9) . . yes
C1 P1 C7 C12 72.9(8) . . yes
Re P1 C7 C12 -167.7(6) . . yes
C12 C7 C8 C9 -53.6(12) . . yes
P1 C7 C8 C9 177.0(8) . . yes
C7 C8 C9 C10 54.3(14) . . yes
C8 C9 C10 C11 -56.5(15) . . yes
C9 C10 C11 C12 57.0(14) . . yes
C10 C11 C12 C7 -55.4(13) . . yes
C8 C7 C12 C11 54.5(12) . . yes
P1 C7 C12 C11 -174.6(8) . . yes
C7 P1 C13 C18 168.4(9) . . yes
C1 P1 C13 C18 54.2(11) . . yes
Re P1 C13 C18 -64.9(10) . . yes
C7 P1 C13 C14 -66.0(9) . . yes
C1 P1 C13 C14 179.7(8) . . yes
Re P1 C13 C14 60.6(8) . . yes
C18 C13 C14 C15 -56.4(13) . . yes
P1 C13 C14 C15 174.6(8) . . yes
C13 C14 C15 C16 56.3(15) . . yes
C14 C15 C16 C17 -56.4(17) . . yes
C15 C16 C17 C18 56.2(17) . . yes
C14 C13 C18 C17 57.4(14) . . yes
P1 C13 C18 C17 -177.5(9) . . yes
C16 C17 C18 C13 -57.8(16) . . yes
N1 Re P2 C19 -51.9(5) . . yes
N2 Re P2 C19 -168.8(5) . . yes
P1 Re P2 C19 69.1(5) . . yes
N1 Re P2 C31 -170.3(5) . . yes
N2 Re P2 C31 72.8(5) . . yes
P1 Re P2 C31 -49.3(5) . . yes
N1 Re P2 C25 70.3(5) . . yes
N2 Re P2 C25 -46.6(5) . . yes
P1 Re P2 C25 -168.8(4) . . yes
C31 P2 C19 C20 -172.4(9) . . yes
C25 P2 C19 C20 -55.8(10) . . yes
Re P2 C19 C20 70.4(9) . . yes
C31 P2 C19 C24 61.9(9) . . yes
C25 P2 C19 C24 178.5(8) . . yes
Re P2 C19 C24 -55.3(9) . . yes
C24 C19 C20 C21 -52.1(14) . . yes
P2 C19 C20 C21 -179.3(9) . . yes
C19 C20 C21 C22 55.1(16) . . yes
C20 C21 C22 C23 -56.2(16) . . yes
C21 C22 C23 C24 55.8(16) . . yes
C22 C23 C24 C19 -54.2(15) . . yes
C20 C19 C24 C23 52.0(13) . . yes
P2 C19 C24 C23 178.7(9) . . yes
C19 P2 C25 C30 92.2(8) . . yes
C31 P2 C25 C30 -152.6(7) . . yes
Re P2 C25 C30 -35.6(8) . . yes
C19 P2 C25 C26 -142.8(8) . . yes
C31 P2 C25 C26 -27.6(9) . . yes
Re P2 C25 C26 89.4(8) . . yes
C30 C25 C26 C27 -53.7(13) . . yes
P2 C25 C26 C27 180.0(8) . . yes
C25 C26 C27 C28 54.0(15) . . yes
C26 C27 C28 C29 -54.5(16) . . yes
C27 C28 C29 C30 54.7(15) . . yes
C28 C29 C30 C25 -56.3(13) . . yes
C26 C25 C30 C29 56.5(12) . . yes
P2 C25 C30 C29 -176.3(7) . . yes
C19 P2 C31 C32 42.2(11) . . yes
C25 P2 C31 C32 -71.8(11) . . yes
Re P2 C31 C32 166.2(9) . . yes
C19 P2 C31 C36 -91.2(9) . . yes
C25 P2 C31 C36 154.8(8) . . yes
Re P2 C31 C36 32.8(9) . . yes
C36 C31 C32 C33 -54.6(15) . . yes
P2 C31 C32 C33 174.1(10) . . yes
C31 C32 C33 C34 54.4(18) . . yes
C32 C33 C34 C35 -57(2) . . yes
C33 C34 C35 C36 56(2) . . yes
C32 C31 C36 C35 52.9(15) . . yes
P2 C31 C36 C35 -172.1(10) . . yes
C34 C35 C36 C31 -52.0(17) . . yes
N2 Re N1 O1 -3(4) . . yes
P2 Re N1 O1 -101(4) . . yes
P1 Re N1 O1 96(4) . . yes
N1 Re N2 O2 -7(4) . . yes
P2 Re N2 O2 95(3) . . yes
P1 Re N2 O2 -102(3) . . yes
C60 B1 C42 C47 87.0(11) . . yes
C48 B1 C42 C47 -33.2(14) . . yes
C54 B1 C42 C47 -151.1(9) . . yes
C60 B1 C42 C43 -83.8(11) . . yes
C48 B1 C42 C43 156.0(9) . . yes
C54 B1 C42 C43 38.1(13) . . yes
C47 C42 C43 C44 -0.1(15) . . yes
B1 C42 C43 C44 171.3(10) . . yes
C42 C43 C44 C45 -1.4(17) . . yes
C42 C43 C44 C441 179.7(10) . . yes
C45 C44 C441 F442 114.8(13) . . yes
C43 C44 C441 F442 -66.3(15) . . yes
C45 C44 C441 F441 -9.2(18) . . yes
C43 C44 C441 F441 169.8(12) . . yes
C45 C44 C441 F443 -127.8(12) . . yes
C43 C44 C441 F443 51.2(16) . . yes
C43 C44 C45 C46 1.1(17) . . yes
C441 C44 C45 C46 180.0(11) . . yes
C44 C45 C46 C47 0.7(16) . . yes
C44 C45 C46 C461 -179.0(11) . . yes
C47 C46 C461 F461 -171.7(12) . . yes
C45 C46 C461 F461 8.0(19) . . yes
C47 C46 C461 F463 -43.2(18) . . yes
C45 C46 C461 F463 136.5(12) . . yes
C47 C46 C461 F462 70.8(14) . . yes
C45 C46 C461 F462 -109.5(12) . . yes
C43 C42 C47 C46 1.8(15) . . yes
B1 C42 C47 C46 -169.5(10) . . yes
C45 C46 C47 C42 -2.2(17) . . yes
C461 C46 C47 C42 177.5(11) . . yes
C60 B1 C48 C49 -158.0(9) . . yes
C54 B1 C48 C49 80.4(11) . . yes
C42 B1 C48 C49 -43.2(13) . . yes
C60 B1 C48 C53 31.7(13) . . yes
C54 B1 C48 C53 -89.9(11) . . yes
C42 B1 C48 C53 146.5(9) . . yes
C53 C48 C49 C50 -0.9(15) . . yes
B1 C48 C49 C50 -171.8(10) . . yes
C48 C49 C50 C51 -0.1(16) . . yes
C48 C49 C50 C501 178.4(10) . . yes
C51 C50 C501 F503 114.9(12) . . yes
C49 C50 C501 F503 -63.7(14) . . yes
C51 C50 C501 F501 -125.1(12) . . yes
C49 C50 C501 F501 56.3(15) . . yes
C51 C50 C501 F502 -5.1(17) . . yes
C49 C50 C501 F502 176.3(11) . . yes
C49 C50 C51 C52 0.5(16) . . yes
C501 C50 C51 C52 -178.1(11) . . yes
C50 C51 C52 C53 0.2(16) . . yes
C50 C51 C52 C521 179.4(10) . . yes
C53 C52 C521 F522 116.9(16) . . yes
C51 C52 C521 F522 -62.2(18) . . yes
C53 C52 C521 F523 -10.0(18) . . yes
C51 C52 C521 F523 170.9(13) . . yes
C53 C52 C521 F521 -124.9(14) . . yes
C51 C52 C521 F521 56.0(17) . . yes
C51 C52 C53 C48 -1.4(16) . . yes
C521 C52 C53 C48 179.5(10) . . yes
C49 C48 C53 C52 1.6(15) . . yes
B1 C48 C53 C52 172.5(10) . . yes
C60 B1 C54 C55 146.8(9) . . yes
C48 B1 C54 C55 -92.3(10) . . yes
C42 B1 C54 C55 30.5(13) . . yes
C60 B1 C54 C59 -40.6(12) . . yes
C48 B1 C54 C59 80.4(10) . . yes
C42 B1 C54 C59 -156.9(8) . . yes
C59 C54 C55 C56 1.7(14) . . yes
B1 C54 C55 C56 174.8(9) . . yes
C54 C55 C56 C57 1.4(15) . . yes
C54 C55 C56 C561 -177.6(10) . . yes
C57 C56 C561 F563 -94.8(18) . . yes
C55 C56 C561 F563 84.3(19) . . yes
C57 C56 C561 F561 28.2(19) . . yes
C55 C56 C561 F561 -152.8(15) . . yes
C57 C56 C561 F562 147.5(13) . . yes
C55 C56 C561 F562 -33.5(18) . . yes
C55 C56 C57 C58 -3.2(15) . . yes
C561 C56 C57 C58 175.8(10) . . yes
C56 C57 C58 C59 1.9(14) . . yes
C56 C57 C58 C581 -177.8(10) . . yes
C59 C58 C581 F582 -165.0(10) . . yes
C57 C58 C581 F582 14.7(15) . . yes
C59 C58 C581 F583 75.3(13) . . yes
C57 C58 C581 F583 -105.0(13) . . yes
C59 C58 C581 F581 -45.1(15) . . yes
C57 C58 C581 F581 134.6(11) . . yes
C57 C58 C59 C54 1.3(15) . . yes
C581 C58 C59 C54 -179.0(9) . . yes
C55 C54 C59 C58 -3.1(13) . . yes
B1 C54 C59 C58 -176.3(9) . . yes
C48 B1 C60 C65 46.1(12) . . yes
C54 B1 C60 C65 162.5(8) . . yes
C42 B1 C60 C65 -74.7(10) . . yes
C48 B1 C60 C61 -138.2(9) . . yes
C54 B1 C60 C61 -21.8(12) . . yes
C42 B1 C60 C61 101.0(10) . . yes
C65 C60 C61 C62 -1.7(14) . . yes
B1 C60 C61 C62 -177.6(9) . . yes
C60 C61 C62 C63 0.3(15) . . yes
C60 C61 C62 C621 -177.0(10) . . yes
C63 C62 C621 F622 -3.6(18) . . yes
C61 C62 C621 F622 173.7(11) . . yes
C63 C62 C621 F621 -129.5(13) . . yes
C61 C62 C621 F621 47.8(17) . . yes
C63 C62 C621 F623 115.2(13) . . yes
C61 C62 C621 F623 -67.4(15) . . yes
C61 C62 C63 C64 2.6(16) . . yes
C621 C62 C63 C64 179.9(11) . . yes
C62 C63 C64 C65 -4.2(17) . . yes
C62 C63 C64 C641 176.8(14) . . yes
C63 C64 C641 F643 -130(2) . . yes
C65 C64 C641 F643 51(3) . . yes
C63 C64 C641 F641 -1(3) . . yes
C65 C64 C641 F641 -179.9(18) . . yes
C63 C64 C641 F642 119.2(16) . . yes
C65 C64 C641 F642 -60(2) . . yes
C63 C64 C65 C60 2.9(18) . . yes
C641 C64 C65 C60 -178.1(14) . . yes
C61 C60 C65 C64 0.1(15) . . yes
B1 C60 C65 C64 176.1(10) . . yes
C39 C37 C38 C39 3(3) 2_766 . yes
C37 C38 C39 C37 -3(3) . 2_766 yes
C703 O3 C702 C705 170(13) . . yes
O3 O3 C702 C705 -2(16) 2_665 . yes
C702 O3 C702 C705 -2(16) 2_665 . yes
C703 O3 C702 O3 172(8) . 2_665 yes
C702 O3 C702 O3 -0.002(11) 2_665 2_665 yes
C702 O3 C703 C704 -180(5) . . yes
O3 O3 C703 C704 -13(10) 2_665 . yes
C702 O3 C703 C704 -6(6) 2_665 . yes
O3 C703 C704 C705 3(6) . 2_665 yes
O3 C702 C705 C704 8(18) . 2_665 yes
O3 C702 C705 C704 6(7) 2_665 2_665 yes
