#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:52:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178705 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/16/4081680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4081680
loop_
_publ_author_name
'Teets, Thomas S.'
'Labinger, Jay A.'
'Bercaw, John E.'
_publ_section_title
;
 A Thermodynamic Analysis of Rhenium(I)--Formyl C--H Bond Formation via
 Base-Assisted Heterolytic H2Cleavage in the Secondary Coordination Sphere
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5530
_journal_paper_doi               10.1021/om400810v
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C22.67 H21.67 B F4 N O6.17 P Re'
_chemical_formula_weight         710.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   40.9058(18)
_cell_length_b                   10.1635(4)
_cell_length_c                   37.0735(16)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.24
_cell_volume                     15401.9(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            179498
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    4.864
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.2567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.936
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         19055
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+207.3896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                15703
_reflns_number_total             19055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400810v_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               4081680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Re1 Re 0.842265(5) 0.328606(19) 0.206037(5) 0.01129(5) Uani 1 1 d . . .
Re2 Re 0.480641(5) 1.74560(2) 0.366151(5) 0.01368(5) Uani 1 1 d . . .
Re3 Re 0.333326(5) 0.85223(2) 0.433259(5) 0.01403(5) Uani 1 1 d . . .
P1 P 0.85223(3) 0.56494(13) 0.19603(3) 0.0116(3) Uani 1 1 d . . .
P2 P 0.51490(3) 1.61187(13) 0.40841(3) 0.0127(3) Uani 1 1 d . . .
P3 P 0.31106(3) 1.07928(14) 0.43549(4) 0.0148(3) Uani 1 1 d . . .
F1 F 0.37857(11) 0.8211(4) 0.30991(14) 0.0533(13) Uani 1 1 d . . .
F2 F 0.36142(10) 0.6711(5) 0.34993(10) 0.0446(11) Uani 1 1 d . . .
F3 F 0.35486(9) 0.6329(4) 0.29012(10) 0.0306(8) Uani 1 1 d . . .
F4 F 0.40579(8) 0.6265(4) 0.31719(9) 0.0292(8) Uani 1 1 d . . .
F5 F 0.74377(12) 0.6068(4) 0.09385(13) 0.0534(13) Uani 1 1 d . . .
F6 F 0.78744(12) 0.4799(5) 0.10966(11) 0.0556(12) Uani 1 1 d . . .
F7 F 0.78932(11) 0.6082(4) 0.06035(11) 0.0435(10) Uani 1 1 d . . .
F8 F 0.75652(10) 0.4292(4) 0.06025(11) 0.0426(10) Uani 1 1 d . . .
F9 F 0.42323(10) 1.7627(4) 0.46627(10) 0.0392(10) Uani 1 1 d . . .
F10 F 0.43876(10) 1.5612(4) 0.48738(11) 0.0388(10) Uani 1 1 d . . .
F11 F 0.39367(9) 1.6569(4) 0.50874(10) 0.0320(8) Uani 1 1 d . . .
F12 F 0.44405(9) 1.7395(4) 0.52365(9) 0.0302(8) Uani 1 1 d . . .
N1 N 0.78828(11) 0.6218(4) 0.21066(12) 0.0142(9) Uani 1 1 d . . .
N2 N 0.47381(10) 1.3990(4) 0.40218(11) 0.0130(9) Uani 1 1 d . . .
N3 N 0.24891(11) 1.0132(5) 0.41236(12) 0.0190(10) Uani 1 1 d . . .
O1 O 0.86405(12) 0.2715(4) 0.12758(11) 0.0347(11) Uani 1 1 d . . .
O1S O 0.5081(3) 1.0748(12) 0.2634(3) 0.041(2) Uani 0.50 1 d PU A -1
O2 O 0.91431(10) 0.2761(4) 0.23358(13) 0.0309(10) Uani 1 1 d . . .
O3 O 0.81611(10) 0.4002(4) 0.28229(10) 0.0220(9) Uani 1 1 d . . .
O4 O 0.82763(9) 0.0322(4) 0.21972(11) 0.0208(8) Uani 1 1 d U . .
O5 O 0.76967(10) 0.3536(4) 0.17552(11) 0.0211(8) Uani 1 1 d . . .
O6 O 0.73397(9) 0.6854(4) 0.25396(11) 0.0233(9) Uani 1 1 d . . .
O7 O 0.47973(12) 1.9707(4) 0.42463(11) 0.0338(11) Uani 1 1 d . . .
O8 O 0.41756(10) 1.6200(4) 0.39831(11) 0.0263(9) Uani 1 1 d . . .
O9 O 0.54525(11) 1.8584(4) 0.33647(12) 0.0332(11) Uani 1 1 d . . .
O10 O 0.44130(11) 1.9260(4) 0.31210(11) 0.0267(9) Uani 1 1 d . . .
O11 O 0.47704(10) 1.5254(4) 0.30716(11) 0.0255(9) Uani 1 1 d . . .
O12 O 0.44493(10) 1.1658(4) 0.37151(11) 0.0224(9) Uani 1 1 d . . .
O13 O 0.19510(10) 0.9553(4) 0.36337(13) 0.0315(10) Uani 1 1 d . . .
O101 O 0.37175(13) 0.9236(5) 0.50511(12) 0.0399(12) Uani 1 1 d . . .
O102 O 0.27548(14) 0.7464(6) 0.47788(16) 0.0584(17) Uani 1 1 d . . .
O103 O 0.35792(11) 0.5608(4) 0.43505(11) 0.0280(10) Uani 1 1 d . . .
O104 O 0.39686(10) 0.9330(4) 0.39433(13) 0.0304(10) Uani 1 1 d . . .
O105 O 0.29518(10) 0.8001(4) 0.35944(11) 0.0256(9) Uani 1 1 d . . .
C1 C 0.85614(15) 0.2918(5) 0.15570(15) 0.0216(12) Uani 1 1 d . . .
C1S C 0.5266(4) 1.2926(17) 0.2768(4) 0.046(4) Uani 0.50 1 d PU A -1
H1S1 H 0.5248 1.3851 0.2718 0.070 Uiso 0.50 1 calc PR A -1
H1S2 H 0.5484 1.2635 0.2724 0.070 Uiso 0.50 1 calc PR A -1
H1S3 H 0.5218 1.2766 0.3016 0.070 Uiso 0.50 1 calc PR A -1
C2 C 0.88818(13) 0.2984(5) 0.22417(15) 0.0175(11) Uani 1 1 d . . .
C2S C 0.5000 1.2103(13) 0.2500 0.057(3) Uani 1 2 d SU . .
H2S1 H 0.4775 1.2344 0.2542 0.069 Uiso 0.50 1 calc PR A .
H2S2 H 0.5044 1.2211 0.2247 0.069 Uiso 0.50 1 calc PR . .
C3 C 0.82640(12) 0.3739(5) 0.25537(14) 0.0131(10) Uani 1 1 d . . .
C3S C 0.4884(4) 0.9905(18) 0.2409(4) 0.039(3) Uani 0.50 1 d PU A -1
H3S1 H 0.4915 1.0101 0.2156 0.047 Uiso 0.50 1 calc PR A -1
H3S2 H 0.4655 1.0010 0.2459 0.047 Uiso 0.50 1 calc PR A -1
C4 C 0.83258(13) 0.1375(5) 0.21494(14) 0.0160(8) Uani 1 1 d U . .
C4S C 0.5000 0.8493(12) 0.2500 0.043(2) Uani 1 2 d SU . .
H4SA H 0.4874 0.7875 0.2357 0.065 Uiso 0.50 1 calc PR A -1
H4SB H 0.4971 0.8320 0.2751 0.065 Uiso 0.50 1 calc PR A -1
H4SC H 0.5227 0.8406 0.2449 0.065 Uiso 0.50 1 calc PR A -1
C5 C 0.79557(14) 0.3503(5) 0.18682(14) 0.0162(11) Uani 1 1 d . . .
C6 C 0.48010(15) 1.8889(6) 0.40412(15) 0.0239(13) Uani 1 1 d . . .
C7 C 0.44023(14) 1.6647(6) 0.38686(15) 0.0204(12) Uani 1 1 d . . .
C8 C 0.52168(15) 1.8190(5) 0.34736(15) 0.0196(12) Uani 1 1 d . . .
C9 C 0.45419(13) 1.8598(5) 0.33254(14) 0.0160(8) Uani 1 1 d . . .
C10 C 0.47870(13) 1.6035(5) 0.32878(14) 0.0168(11) Uani 1 1 d . . .
C11 C 0.87681(14) 0.5986(5) 0.15744(14) 0.0179(11) Uani 1 1 d . . .
C12 C 0.91022(14) 0.6161(5) 0.16229(17) 0.0240(13) Uani 1 1 d . . .
H12 H 0.9198 0.6156 0.1855 0.029 Uiso 1 1 calc R . .
C13 C 0.92943(18) 0.6342(6) 0.1330(2) 0.0364(17) Uani 1 1 d . . .
H13 H 0.9519 0.6447 0.1365 0.044 Uiso 1 1 calc R . .
C14 C 0.9157(2) 0.6368(6) 0.0986(2) 0.041(2) Uani 1 1 d . . .
H14 H 0.9288 0.6511 0.0790 0.050 Uiso 1 1 calc R . .
C15 C 0.8828(2) 0.6181(6) 0.09352(18) 0.043(2) Uani 1 1 d . . .
H15 H 0.8735 0.6197 0.0702 0.052 Uiso 1 1 calc R . .
C16 C 0.86290(18) 0.5967(6) 0.12236(16) 0.0285(14) Uani 1 1 d . . .
H16 H 0.8406 0.5814 0.1185 0.034 Uiso 1 1 calc R . .
C21 C 0.87344(13) 0.6586(5) 0.23169(14) 0.0144(10) Uani 1 1 d . . .
C22 C 0.87517(13) 0.7959(5) 0.22715(14) 0.0160(11) Uani 1 1 d . . .
H22 H 0.8662 0.8346 0.2063 0.019 Uiso 1 1 calc R . .
C23 C 0.89018(14) 0.8737(5) 0.25370(15) 0.0201(12) Uani 1 1 d . . .
H23 H 0.8909 0.9645 0.2508 0.024 Uiso 1 1 calc R . .
C24 C 0.90407(14) 0.8170(5) 0.28449(16) 0.0218(12) Uani 1 1 d . . .
H24 H 0.9139 0.8695 0.3023 0.026 Uiso 1 1 calc R . .
C25 C 0.90327(14) 0.6814(5) 0.28868(15) 0.0209(12) Uani 1 1 d . . .
H25 H 0.9132 0.6430 0.3091 0.025 Uiso 1 1 calc R . .
C26 C 0.88769(13) 0.6021(5) 0.26256(14) 0.0170(11) Uani 1 1 d . . .
H26 H 0.8868 0.5115 0.2658 0.020 Uiso 1 1 calc R . .
C30 C 0.81378(13) 0.6526(5) 0.18532(13) 0.0147(10) Uani 1 1 d . . .
H30A H 0.8179 0.7466 0.1858 0.018 Uiso 1 1 calc R . .
H30B H 0.8061 0.6293 0.1611 0.018 Uiso 1 1 calc R . .
C31 C 0.75577(13) 0.6527(5) 0.19456(15) 0.0189(11) Uani 1 1 d . . .
H31A H 0.7524 0.6046 0.1721 0.023 Uiso 1 1 calc R . .
H31B H 0.7543 0.7460 0.1892 0.023 Uiso 1 1 calc R . .
C32 C 0.72972(14) 0.6152(6) 0.22058(16) 0.0223(12) Uani 1 1 d . . .
H32A H 0.7083 0.6348 0.2098 0.027 Uiso 1 1 calc R . .
H32B H 0.7308 0.5214 0.2252 0.027 Uiso 1 1 calc R . .
C33 C 0.76545(14) 0.6554(6) 0.26973(16) 0.0243(13) Uani 1 1 d . . .
H33A H 0.7666 0.5621 0.2751 0.029 Uiso 1 1 calc R . .
H33B H 0.7685 0.7030 0.2923 0.029 Uiso 1 1 calc R . .
C34 C 0.79241(14) 0.6916(6) 0.24497(14) 0.0202(12) Uani 1 1 d . . .
H34A H 0.7921 0.7857 0.2407 0.024 Uiso 1 1 calc R . .
H34B H 0.8134 0.6691 0.2563 0.024 Uiso 1 1 calc R . .
C41 C 0.52930(13) 1.7161(5) 0.44556(13) 0.0139(10) Uani 1 1 d . . .
C42 C 0.55681(14) 1.7939(5) 0.44116(15) 0.0190(11) Uani 1 1 d . . .
H42 H 0.5696 1.7809 0.4213 0.023 Uiso 1 1 calc R . .
C43 C 0.56525(15) 1.8905(6) 0.46614(16) 0.0237(13) Uani 1 1 d . . .
H43 H 0.5839 1.9410 0.4632 0.028 Uiso 1 1 calc R . .
C44 C 0.54592(15) 1.9121(6) 0.49547(16) 0.0247(13) Uani 1 1 d . . .
H44 H 0.5513 1.9784 0.5119 0.030 Uiso 1 1 calc R . .
C45 C 0.51845(15) 1.8344(5) 0.50019(14) 0.0211(12) Uani 1 1 d . . .
H45 H 0.5056 1.8480 0.5200 0.025 Uiso 1 1 calc R . .
C46 C 0.51015(14) 1.7365(5) 0.47538(14) 0.0179(11) Uani 1 1 d . . .
H46 H 0.4918 1.6845 0.4786 0.022 Uiso 1 1 calc R . .
C51 C 0.55263(13) 1.5454(5) 0.39152(14) 0.0154(11) Uani 1 1 d . . .
C52 C 0.57639(13) 1.4975(5) 0.41617(15) 0.0178(11) Uani 1 1 d . . .
H52 H 0.5723 1.4965 0.4407 0.021 Uiso 1 1 calc R . .
C53 C 0.60577(14) 1.4520(5) 0.40448(16) 0.0207(12) Uani 1 1 d . . .
H53 H 0.6215 1.4207 0.4212 0.025 Uiso 1 1 calc R . .
C54 C 0.61225(14) 1.4521(6) 0.36817(17) 0.0232(12) Uani 1 1 d . . .
H54 H 0.6323 1.4223 0.3605 0.028 Uiso 1 1 calc R . .
C55 C 0.58884(14) 1.4966(6) 0.34323(16) 0.0225(12) Uani 1 1 d . . .
H55 H 0.5930 1.4954 0.3187 0.027 Uiso 1 1 calc R . .
C56 C 0.55925(14) 1.5431(5) 0.35484(15) 0.0181(11) Uani 1 1 d . . .
H56 H 0.5436 1.5731 0.3380 0.022 Uiso 1 1 calc R . .
C60 C 0.49328(13) 1.4728(5) 0.42904(14) 0.0145(10) Uani 1 1 d . . .
H60A H 0.5091 1.4145 0.4408 0.017 Uiso 1 1 calc R . .
H60B H 0.4791 1.5061 0.4473 0.017 Uiso 1 1 calc R . .
C61 C 0.49337(13) 1.2986(5) 0.38429(15) 0.0174(11) Uani 1 1 d . . .
H61A H 0.5021 1.2367 0.4021 0.021 Uiso 1 1 calc R . .
H61B H 0.5116 1.3402 0.3727 0.021 Uiso 1 1 calc R . .
C62 C 0.47218(14) 1.2261(6) 0.35626(15) 0.0223(12) Uani 1 1 d . . .
H62A H 0.4646 1.2877 0.3378 0.027 Uiso 1 1 calc R . .
H62B H 0.4852 1.1595 0.3448 0.027 Uiso 1 1 calc R . .
C63 C 0.42585(14) 1.2625(6) 0.38924(16) 0.0232(12) Uani 1 1 d . . .
H63A H 0.4072 1.2201 0.3998 0.028 Uiso 1 1 calc R . .
H63B H 0.4176 1.3261 0.3716 0.028 Uiso 1 1 calc R . .
C64 C 0.44577(14) 1.3327(6) 0.41843(14) 0.0193(11) Uani 1 1 d . . .
H64A H 0.4323 1.3971 0.4301 0.023 Uiso 1 1 calc R . .
H64B H 0.4536 1.2700 0.4365 0.023 Uiso 1 1 calc R . .
C71 C 0.32750(14) 1.1712(5) 0.47427(14) 0.0172(11) Uani 1 1 d . . .
C72 C 0.31508(15) 1.1476(6) 0.50816(15) 0.0251(13) Uani 1 1 d . . .
H72 H 0.2974 1.0913 0.5105 0.030 Uiso 1 1 calc R . .
C73 C 0.32916(16) 1.2080(6) 0.53832(16) 0.0274(14) Uani 1 1 d . . .
H73 H 0.3210 1.1911 0.5610 0.033 Uiso 1 1 calc R . .
C74 C 0.35518(16) 1.2932(6) 0.53511(16) 0.0281(14) Uani 1 1 d . . .
H74 H 0.3645 1.3338 0.5555 0.034 Uiso 1 1 calc R . .
C75 C 0.36737(15) 1.3179(6) 0.50173(16) 0.0270(14) Uani 1 1 d . . .
H75 H 0.3849 1.3751 0.4996 0.032 Uiso 1 1 calc R . .
C76 C 0.35357(14) 1.2579(5) 0.47130(15) 0.0215(12) Uani 1 1 d . . .
H76 H 0.3618 1.2756 0.4488 0.026 Uiso 1 1 calc R . .
C81 C 0.31773(12) 1.1867(5) 0.39695(14) 0.0143(10) Uani 1 1 d . . .
C82 C 0.30752(14) 1.3196(6) 0.39944(15) 0.0204(12) Uani 1 1 d . . .
H82 H 0.2983 1.3510 0.4203 0.025 Uiso 1 1 calc R . .
C83 C 0.31152(15) 1.4022(6) 0.36992(17) 0.0256(13) Uani 1 1 d . . .
H83 H 0.3054 1.4901 0.3713 0.031 Uiso 1 1 calc R . .
C84 C 0.32448(15) 1.3550(7) 0.33858(17) 0.0293(14) Uani 1 1 d . . .
H84 H 0.3271 1.4111 0.3191 0.035 Uiso 1 1 calc R . .
C85 C 0.33358(15) 1.2241(6) 0.33623(16) 0.0253(13) Uani 1 1 d . . .
H85 H 0.3419 1.1921 0.3149 0.030 Uiso 1 1 calc R . .
C86 C 0.33034(14) 1.1408(6) 0.36530(15) 0.0220(12) Uani 1 1 d . . .
H86 H 0.3367 1.0533 0.3636 0.026 Uiso 1 1 calc R . .
C90 C 0.26651(14) 1.0841(6) 0.44125(15) 0.0206(12) Uani 1 1 d . . .
H90A H 0.2616 1.0450 0.4643 0.025 Uiso 1 1 calc R . .
H90B H 0.2592 1.1749 0.4414 0.025 Uiso 1 1 calc R . .
C91 C 0.21900(15) 0.9497(7) 0.42472(17) 0.0295(14) Uani 1 1 d . . .
H91A H 0.2040 1.0159 0.4331 0.035 Uiso 1 1 calc R . .
H91B H 0.2244 0.8906 0.4446 0.035 Uiso 1 1 calc R . .
C92 C 0.20304(17) 0.8734(7) 0.39360(19) 0.0346(16) Uani 1 1 d . . .
H92A H 0.2178 0.8044 0.3863 0.042 Uiso 1 1 calc R . .
H92B H 0.1832 0.8319 0.4017 0.042 Uiso 1 1 calc R . .
C93 C 0.22389(15) 1.0178(6) 0.35191(17) 0.0263(13) Uani 1 1 d . . .
H93A H 0.2184 1.0744 0.3315 0.032 Uiso 1 1 calc R . .
H93B H 0.2391 0.9516 0.3441 0.032 Uiso 1 1 calc R . .
C94 C 0.23988(14) 1.0983(6) 0.38171(16) 0.0233(12) Uani 1 1 d . . .
H94A H 0.2593 1.1410 0.3730 0.028 Uiso 1 1 calc R . .
H94B H 0.2249 1.1660 0.3893 0.028 Uiso 1 1 calc R . .
C101 C 0.35823(16) 0.8930(6) 0.47953(16) 0.0255(13) Uani 1 1 d . . .
C102 C 0.29553(15) 0.7876(6) 0.46105(17) 0.0286(14) Uani 1 1 d . . .
C103 C 0.34956(13) 0.6665(6) 0.43418(15) 0.0185(11) Uani 1 1 d . . .
C104 C 0.37321(13) 0.9052(5) 0.40757(15) 0.0177(11) Uani 1 1 d . . .
C105 C 0.30832(13) 0.8191(5) 0.38630(14) 0.0168(11) Uani 1 1 d . . .
B1 B 0.37516(16) 0.6863(6) 0.31715(17) 0.0204(13) Uani 1 1 d . . .
B2 B 0.76895(19) 0.5319(7) 0.0805(2) 0.0290(16) Uani 1 1 d . . .
B3 B 0.42479(17) 1.6807(7) 0.49654(18) 0.0235(14) Uani 1 1 d . . .
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'
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'
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
C2 Re1 C1 89.4(2) . .
C2 Re1 C4 89.1(2) . .
C1 Re1 C4 92.1(2) . .
C2 Re1 C3 93.5(2) . .
C1 Re1 C3 176.5(2) . .
C4 Re1 C3 90.0(2) . .
C2 Re1 C5 177.3(2) . .
C1 Re1 C5 89.4(2) . .
C4 Re1 C5 88.5(2) . .
C3 Re1 C5 87.8(2) . .
C2 Re1 P1 92.38(16) . .
C1 Re1 P1 89.27(16) . .
C4 Re1 P1 177.94(16) . .
C3 Re1 P1 88.56(14) . .
C5 Re1 P1 90.02(14) . .
C8 Re2 C9 90.5(2) . .
C8 Re2 C10 92.3(2) . .
C9 Re2 C10 88.9(2) . .
C8 Re2 C7 177.1(2) . .
C9 Re2 C7 92.4(2) . .
C10 Re2 C7 87.6(2) . .
C8 Re2 C6 90.3(2) . .
C9 Re2 C6 89.7(2) . .
C10 Re2 C6 177.1(2) . .
C7 Re2 C6 89.9(2) . .
C8 Re2 P2 87.85(16) . .
C9 Re2 P2 177.63(15) . .
C10 Re2 P2 92.78(15) . .
C7 Re2 P2 89.30(16) . .
C6 Re2 P2 88.62(16) . .
C104 Re3 C102 175.3(3) . .
C104 Re3 C103 89.2(2) . .
C102 Re3 C103 86.8(2) . .
C104 Re3 C101 87.4(2) . .
C102 Re3 C101 90.3(3) . .
C103 Re3 C101 91.3(2) . .
C104 Re3 C105 91.7(2) . .
C102 Re3 C105 90.8(2) . .
C103 Re3 C105 90.8(2) . .
C101 Re3 C105 177.7(2) . .
C104 Re3 P3 94.17(16) . .
C102 Re3 P3 89.79(19) . .
C103 Re3 P3 176.33(16) . .
C101 Re3 P3 87.38(17) . .
C105 Re3 P3 90.53(16) . .
C11 P1 C21 102.2(3) . .
C11 P1 C30 103.5(2) . .
C21 P1 C30 106.5(2) . .
C11 P1 Re1 113.73(17) . .
C21 P1 Re1 118.46(17) . .
C30 P1 Re1 111.07(17) . .
C51 P2 C41 102.9(2) . .
C51 P2 C60 106.5(2) . .
C41 P2 C60 106.2(2) . .
C51 P2 Re2 117.04(18) . .
C41 P2 Re2 108.64(17) . .
C60 P2 Re2 114.48(17) . .
C71 P3 C81 104.4(2) . .
C71 P3 C90 103.4(3) . .
C81 P3 C90 104.6(3) . .
C71 P3 Re3 112.22(18) . .
C81 P3 Re3 117.61(18) . .
C90 P3 Re3 113.19(19) . .
C34 N1 C30 113.2(4) . .
C34 N1 C31 108.8(4) . .
C30 N1 C31 110.4(4) . .
C60 N2 C61 111.9(4) . .
C60 N2 C64 111.6(4) . .
C61 N2 C64 108.2(4) . .
C90 N3 C94 112.4(4) . .
C90 N3 C91 112.4(5) . .
C94 N3 C91 108.2(5) . .
C3S O1S C2S 104.2(8) . .
C33 O6 C32 109.0(4) . .
C62 O12 C63 109.8(4) . .
C93 O13 C92 109.3(5) . .
O1 C1 Re1 179.6(6) . .
O2 C2 Re1 176.9(5) . .
O1S C2S O1S 46.2(9) 2_655 .
O1S C2S C1S 142.2(9) 2_655 .
O1S C2S C1S 97.6(8) . .
O1S C2S C1S 97.6(8) 2_655 2_655
O1S C2S C1S 142.2(9) . 2_655
C1S C2S C1S 119.8(14) . 2_655
O3 C3 Re1 176.8(5) . .
O1S C3S C4S 105.6(9) . .
O4 C4 Re1 179.2(5) . .
C3S C4S C3S 43.4(12) . 2_655
O5 C5 Re1 175.4(5) . .
O7 C6 Re2 178.5(5) . .
O8 C7 Re2 179.6(6) . .
O9 C8 Re2 178.6(5) . .
O10 C9 Re2 174.8(5) . .
O11 C10 Re2 178.1(5) . .
C12 C11 C16 119.2(5) . .
C12 C11 P1 119.8(4) . .
C16 C11 P1 120.9(5) . .
C13 C12 C11 120.3(6) . .
C14 C13 C12 120.7(7) . .
C15 C14 C13 119.4(6) . .
C14 C15 C16 121.3(7) . .
C15 C16 C11 119.0(7) . .
C26 C21 C22 119.1(5) . .
C26 C21 P1 123.7(4) . .
C22 C21 P1 117.1(4) . .
C23 C22 C21 120.2(5) . .
C24 C23 C22 120.4(5) . .
C23 C24 C25 119.8(5) . .
C24 C25 C26 120.5(5) . .
C21 C26 C25 120.0(5) . .
N1 C30 P1 112.5(3) . .
N1 C31 C32 109.6(4) . .
O6 C32 C31 111.1(4) . .
O6 C33 C34 111.6(5) . .
N1 C34 C33 110.4(5) . .
C42 C41 C46 119.4(5) . .
C42 C41 P2 118.9(4) . .
C46 C41 P2 120.8(4) . .
C43 C42 C41 120.5(5) . .
C42 C43 C44 120.1(6) . .
C43 C44 C45 119.8(5) . .
C46 C45 C44 120.2(5) . .
C45 C46 C41 120.1(5) . .
C52 C51 C56 118.4(5) . .
C52 C51 P2 118.9(4) . .
C56 C51 P2 122.7(4) . .
C53 C52 C51 120.4(5) . .
C52 C53 C54 120.7(5) . .
C55 C54 C53 119.9(6) . .
C54 C55 C56 119.7(5) . .
C55 C56 C51 120.9(5) . .
N2 C60 P2 111.6(3) . .
N2 C61 C62 109.8(4) . .
O12 C62 C61 112.1(5) . .
O12 C63 C64 111.4(5) . .
N2 C64 C63 109.2(4) . .
C76 C71 C72 119.2(5) . .
C76 C71 P3 121.6(4) . .
C72 C71 P3 119.1(4) . .
C73 C72 C71 119.9(6) . .
C74 C73 C72 120.5(6) . .
C75 C74 C73 119.9(5) . .
C74 C75 C76 120.2(6) . .
C75 C76 C71 120.3(5) . .
C86 C81 C82 119.9(5) . .
C86 C81 P3 122.3(4) . .
C82 C81 P3 117.7(4) . .
C83 C82 C81 118.6(5) . .
C84 C83 C82 120.8(6) . .
C83 C84 C85 119.9(6) . .
C86 C85 C84 120.4(6) . .
C85 C86 C81 120.4(6) . .
N3 C90 P3 111.4(4) . .
N3 C91 C92 109.0(5) . .
O13 C92 C91 112.2(5) . .
O13 C93 C94 111.5(5) . .
N3 C94 C93 109.8(5) . .
O101 C101 Re3 175.8(5) . .
O102 C102 Re3 175.9(7) . .
O103 C103 Re3 178.1(5) . .
O104 C104 Re3 176.6(5) . .
O105 C105 Re3 177.9(5) . .
F2 B1 F3 110.1(5) . .
F2 B1 F4 110.5(5) . .
F3 B1 F4 110.1(5) . .
F2 B1 F1 109.1(5) . .
F3 B1 F1 107.7(5) . .
F4 B1 F1 109.2(5) . .
F8 B2 F7 110.5(6) . .
F8 B2 F5 110.4(6) . .
F7 B2 F5 110.9(6) . .
F8 B2 F6 108.3(6) . .
F7 B2 F6 108.1(6) . .
F5 B2 F6 108.6(6) . .
F12 B3 F11 110.0(5) . .
F12 B3 F10 109.0(5) . .
F11 B3 F10 108.6(5) . .
F12 B3 F9 109.4(5) . .
F11 B3 F9 110.6(5) . .
F10 B3 F9 109.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.994(6) .
Re1 C1 2.006(6) .
Re1 C4 2.012(5) .
Re1 C3 2.017(5) .
Re1 C5 2.025(6) .
Re1 P1 2.4667(13) .
Re2 C8 1.987(6) .
Re2 C9 1.992(5) .
Re2 C10 2.001(5) .
Re2 C7 2.024(6) .
Re2 C6 2.026(6) .
Re2 P2 2.4695(13) .
Re3 C104 1.994(6) .
Re3 C102 2.001(6) .
Re3 C103 2.001(6) .
Re3 C101 2.005(6) .
Re3 C105 2.013(5) .
Re3 P3 2.4834(14) .
P1 C11 1.812(5) .
P1 C21 1.822(5) .
P1 C30 1.838(5) .
P2 C51 1.818(6) .
P2 C41 1.818(5) .
P2 C60 1.849(5) .
P3 C71 1.822(5) .
P3 C81 1.827(5) .
P3 C90 1.843(6) .
F1 B1 1.404(8) .
F2 B1 1.367(8) .
F3 B1 1.387(7) .
F4 B1 1.392(7) .
F5 B2 1.388(8) .
F6 B2 1.399(9) .
F7 B2 1.379(8) .
F8 B2 1.372(8) .
F9 B3 1.397(7) .
F10 B3 1.390(8) .
F11 B3 1.388(8) .
F12 B3 1.388(8) .
N1 C34 1.461(7) .
N1 C30 1.464(7) .
N1 C31 1.470(7) .
N2 C60 1.459(6) .
N2 C61 1.470(7) .
N2 C64 1.478(7) .
N3 C90 1.458(7) .
N3 C94 1.464(7) .
N3 C91 1.472(7) .
O1 C1 1.123(7) .
O1S C3S 1.424(16) .
O1S C2S 1.497(16) .
O2 C2 1.135(7) .
O3 C3 1.130(6) .
O4 C4 1.104(6) .
O5 C5 1.125(6) .
O6 C33 1.426(7) .
O6 C32 1.433(7) .
O7 C6 1.127(7) .
O8 C7 1.129(7) .
O9 C8 1.133(7) .
O10 C9 1.129(6) .
O11 C10 1.129(6) .
O12 C62 1.410(7) .
O12 C63 1.430(7) .
O13 C93 1.417(7) .
O13 C92 1.424(8) .
O101 C101 1.123(7) .
O102 C102 1.130(7) .
O103 C103 1.127(7) .
O104 C104 1.137(7) .
O105 C105 1.130(6) .
C1S C2S 1.669(17) .
C2S O1S 1.497(16) 2_655
C2S C1S 1.669(17) 2_655
C3S C4S 1.54(2) .
C4S C3S 1.54(2) 2_655
C11 C12 1.383(8) .
C11 C16 1.399(8) .
C12 C13 1.378(8) .
C13 C14 1.371(11) .
C14 C15 1.368(11) .
C15 C16 1.385(9) .
C21 C26 1.388(7) .
C21 C22 1.408(7) .
C22 C23 1.387(7) .
C23 C24 1.382(8) .
C24 C25 1.387(8) .
C25 C26 1.395(7) .
C31 C32 1.513(8) .
C33 C34 1.507(8) .
C41 C42 1.390(8) .
C41 C46 1.395(7) .
C42 C43 1.384(8) .
C43 C44 1.386(9) .
C44 C45 1.390(9) .
C45 C46 1.388(7) .
C51 C52 1.396(8) .
C51 C56 1.397(7) .
C52 C53 1.374(8) .
C53 C54 1.382(8) .
C54 C55 1.382(8) .
C55 C56 1.383(8) .
C61 C62 1.518(7) .
C63 C64 1.509(7) .
C71 C76 1.390(8) .
C71 C72 1.394(8) .
C72 C73 1.382(8) .
C73 C74 1.381(9) .
C74 C75 1.375(9) .
C75 C76 1.384(8) .
C81 C86 1.381(8) .
C81 C82 1.417(8) .
C82 C83 1.394(8) .
C83 C84 1.382(9) .
C84 C85 1.386(9) .
C85 C86 1.381(8) .
C91 C92 1.517(9) .
C93 C94 1.504(8) .
