#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004820.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_7004820
loop_
_publ_author_name
'Fernandes, Ana C.'
'Fernandes, José A.'
'Almeida Paz, Filipe A.'
'Romão, Carlos C.'
_publ_section_title
;
 Activation of B--H bonds by an oxo-rhenium complex
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6686
_journal_page_last               6688
_journal_paper_doi               10.1039/b816802b
_journal_year                    2008
_chemical_formula_moiety         'C42 H43 B I O4 P2 Re, 1.5(C7 H8)'
_chemical_formula_sum            'C52.5 H55 B I O4 P2 Re'
_chemical_formula_weight         1135.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '04 March 2008'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.173(3)
_cell_length_b                   18.349(3)
_cell_length_c                   27.388(4)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.22
_cell_volume                     9635(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker 2001)'
_computing_structure_refinement  'SHELXTL (Bruker 2001)'
_computing_structure_solution    'SIR-92 (Altomare at al. 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi 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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            147899
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.7797
_exptl_absorpt_correction_T_min  0.4609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.532
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+132.8221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                8361
_reflns_number_total             12941
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b816802b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C52.50 H55 B I O4 P2 Re'
_cod_database_code               7004820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.846312(14) 0.259597(15) 0.894819(10) 0.02460(8) Uani 1 1 d . . .
I1 I 0.70112(3) 0.24675(3) 0.874170(19) 0.03446(13) Uani 1 1 d . . .
H1 H 0.933(4) 0.239(4) 0.900(2) 0.015(17) Uiso 1 1 d . . .
O1 O 0.8433(3) 0.3431(3) 0.9245(2) 0.0404(15) Uani 1 1 d . . .
O2 O 0.8636(3) 0.1652(3) 0.86370(19) 0.0312(12) Uani 1 1 d . . .
P1 P 0.87058(10) 0.31003(11) 0.81257(7) 0.0251(4) Uani 1 1 d . . .
P2 P 0.83332(10) 0.19177(10) 0.97291(7) 0.0250(4) Uani 1 1 d . . .
B1 B 0.9149(5) 0.1165(5) 0.8543(3) 0.0297(19) Uani 1 1 d . . .
O3 O 0.9107(3) 0.0686(3) 0.8165(2) 0.0412(15) Uani 1 1 d . . .
O4 O 0.9742(4) 0.1098(4) 0.8809(3) 0.060(2) Uani 1 1 d . . .
C1 C 0.9666(5) 0.0168(5) 0.8222(4) 0.043(2) Uani 1 1 d . . .
C2 C 1.0196(5) 0.0583(5) 0.8549(4) 0.046(2) Uani 1 1 d . . .
C3 C 0.9343(7) -0.0503(6) 0.8460(5) 0.075(4) Uani 1 1 d . . .
H3A H 0.9148 -0.0368 0.8778 0.113 Uiso 1 1 calc R . .
H3B H 0.9703 -0.0876 0.8505 0.113 Uiso 1 1 calc R . .
H3C H 0.8972 -0.0694 0.8251 0.113 Uiso 1 1 calc R . .
C4 C 0.9938(7) -0.0069(7) 0.7737(4) 0.073(4) Uani 1 1 d . . .
H4A H 0.9569 -0.0322 0.7557 0.110 Uiso 1 1 calc R . .
H4B H 1.0333 -0.0400 0.7785 0.110 Uiso 1 1 calc R . .
H4C H 1.0091 0.0358 0.7552 0.110 Uiso 1 1 calc R . .
C5 C 1.0544(7) 0.0098(7) 0.8922(5) 0.085(4) Uani 1 1 d . . .
H5A H 1.0824 0.0396 0.9144 0.127 Uiso 1 1 calc R . .
H5B H 1.0847 -0.0253 0.8755 0.127 Uiso 1 1 calc R . .
H5C H 1.0187 -0.0165 0.9108 0.127 Uiso 1 1 calc R . .
C6 C 1.0726(7) 0.1017(7) 0.8286(6) 0.079(4) Uani 1 1 d . . .
H6A H 1.0495 0.1329 0.8045 0.119 Uiso 1 1 calc R . .
H6B H 1.1051 0.0688 0.8120 0.119 Uiso 1 1 calc R . .
H6C H 1.0982 0.1320 0.8519 0.119 Uiso 1 1 calc R . .
C7 C 0.8235(4) 0.2742(4) 0.7596(3) 0.0258(15) Uani 1 1 d . . .
C8 C 0.8009(5) 0.2012(5) 0.7598(3) 0.0373(19) Uani 1 1 d . . .
H8 H 0.8082 0.1713 0.7876 0.045 Uiso 1 1 calc R . .
C9 C 0.7679(5) 0.1736(5) 0.7189(3) 0.045(2) Uani 1 1 d . . .
H9 H 0.7525 0.1244 0.7189 0.054 Uiso 1 1 calc R . .
C10 C 0.7569(5) 0.2161(6) 0.6782(3) 0.050(3) Uani 1 1 d . . .
H10 H 0.7332 0.1966 0.6507 0.060 Uiso 1 1 calc R . .
C11 C 0.7803(5) 0.2867(6) 0.6774(3) 0.042(2) Uani 1 1 d . . .
H11 H 0.7741 0.3155 0.6489 0.050 Uiso 1 1 calc R . .
C12 C 0.8129(4) 0.3164(5) 0.7182(3) 0.0335(18) Uani 1 1 d . . .
H12 H 0.8280 0.3657 0.7177 0.040 Uiso 1 1 calc R . .
C13 C 0.8476(4) 0.4067(4) 0.8122(3) 0.0286(15) Uani 1 1 d . . .
C14 C 0.7778(5) 0.4254(5) 0.8063(3) 0.042(2) Uani 1 1 d . . .
H14 H 0.7439 0.3883 0.8016 0.050 Uiso 1 1 calc R . .
C15 C 0.7574(6) 0.4979(5) 0.8073(4) 0.050(3) Uani 1 1 d . . .
H15 H 0.7098 0.5105 0.8027 0.061 Uiso 1 1 calc R . .
C16 C 0.8060(6) 0.5513(5) 0.8148(4) 0.051(3) Uani 1 1 d . . .
H16 H 0.7920 0.6010 0.8149 0.061 Uiso 1 1 calc R . .
C17 C 0.8748(6) 0.5337(5) 0.8222(4) 0.055(3) Uani 1 1 d . . .
H17 H 0.9083 0.5708 0.8283 0.066 Uiso 1 1 calc R . .
C18 C 0.8950(5) 0.4607(5) 0.8205(4) 0.044(2) Uani 1 1 d . . .
H18 H 0.9426 0.4484 0.8253 0.053 Uiso 1 1 calc R . .
C19 C 0.9619(4) 0.3035(4) 0.7936(3) 0.0301(17) Uani 1 1 d . . .
C20 C 1.0155(4) 0.3241(5) 0.8259(3) 0.0354(19) Uani 1 1 d . . .
H20 H 1.0043 0.3401 0.8579 0.043 Uiso 1 1 calc R . .
C21 C 1.0851(4) 0.3211(6) 0.8109(4) 0.046(2) Uani 1 1 d . . .
H21 H 1.1211 0.3365 0.8323 0.055 Uiso 1 1 calc R . .
C22 C 1.1008(4) 0.2959(6) 0.7657(4) 0.054(3) Uani 1 1 d . . .
H22 H 1.1483 0.2950 0.7558 0.065 Uiso 1 1 calc R . .
C23 C 1.0510(5) 0.2720(6) 0.7340(3) 0.054(3) Uani 1 1 d . . .
H23 H 1.0636 0.2529 0.7030 0.064 Uiso 1 1 calc R . .
C24 C 0.9813(4) 0.2762(5) 0.7481(3) 0.038(2) Uani 1 1 d . . .
H24 H 0.9461 0.2600 0.7262 0.045 Uiso 1 1 calc R . .
C25 C 0.7551(4) 0.2153(4) 1.0080(3) 0.0268(15) Uani 1 1 d . . .
C26 C 0.7420(5) 0.2874(5) 1.0184(3) 0.039(2) Uani 1 1 d . . .
H26 H 0.7716 0.3243 1.0057 0.047 Uiso 1 1 calc R . .
C27 C 0.6857(5) 0.3064(5) 1.0476(3) 0.042(2) Uani 1 1 d . . .
H27 H 0.6768 0.3563 1.0545 0.051 Uiso 1 1 calc R . .
C28 C 0.6420(4) 0.2530(6) 1.0667(3) 0.041(2) Uani 1 1 d . . .
H28 H 0.6042 0.2660 1.0874 0.050 Uiso 1 1 calc R . .
C29 C 0.6540(5) 0.1824(6) 1.0556(4) 0.050(2) Uani 1 1 d . . .
H29 H 0.6236 0.1459 1.0680 0.060 Uiso 1 1 calc R . .
C30 C 0.7105(5) 0.1621(5) 1.0262(3) 0.043(2) Uani 1 1 d . . .
H30 H 0.7183 0.1122 1.0187 0.051 Uiso 1 1 calc R . .
C31 C 0.8295(4) 0.0938(4) 0.9649(3) 0.0294(17) Uani 1 1 d . . .
C32 C 0.7766(5) 0.0635(5) 0.9366(3) 0.041(2) Uani 1 1 d . . .
H32 H 0.7435 0.0944 0.9213 0.049 Uiso 1 1 calc R . .
C33 C 0.7717(6) -0.0108(5) 0.9307(3) 0.051(3) Uani 1 1 d . . .
H33 H 0.7344 -0.0305 0.9121 0.062 Uiso 1 1 calc R . .
C34 C 0.8197(7) -0.0568(5) 0.9512(4) 0.057(3) Uani 1 1 d . . .
H34 H 0.8167 -0.1079 0.9462 0.068 Uiso 1 1 calc R . .
C35 C 0.8726(7) -0.0275(5) 0.9792(4) 0.059(3) Uani 1 1 d . . .
H35 H 0.9057 -0.0592 0.9938 0.071 Uiso 1 1 calc R . .
C36 C 0.8786(5) 0.0471(5) 0.9864(3) 0.043(2) Uani 1 1 d . . .
H36 H 0.9154 0.0663 1.0057 0.051 Uiso 1 1 calc R . .
C37 C 0.9032(4) 0.2053(4) 1.0167(3) 0.0279(16) Uani 1 1 d . . .
C38 C 0.8886(5) 0.2092(7) 1.0659(3) 0.053(3) Uani 1 1 d . . .
H38 H 0.8414 0.2078 1.0765 0.064 Uiso 1 1 calc R . .
C39 C 0.9415(5) 0.2152(8) 1.1002(4) 0.075(4) Uani 1 1 d . . .
H39 H 0.9307 0.2175 1.1340 0.090 Uiso 1 1 calc R . .
C40 C 1.0114(5) 0.2179(6) 1.0844(4) 0.054(3) Uani 1 1 d . . .
H40 H 1.0481 0.2219 1.1075 0.065 Uiso 1 1 calc R . .
C41 C 1.0257(5) 0.2148(6) 1.0361(3) 0.047(2) Uani 1 1 d . . .
H41 H 1.0727 0.2178 1.0254 0.056 Uiso 1 1 calc R . .
C42 C 0.9733(4) 0.2073(5) 1.0022(3) 0.0337(18) Uani 1 1 d . . .
H42 H 0.9847 0.2035 0.9686 0.040 Uiso 1 1 calc R . .
C1T C 0.9339(11) 0.0942(14) 0.6559(9) 0.175(10) Uani 1 1 d . . .
H1T1 H 0.9673 0.1019 0.6292 0.263 Uiso 1 1 calc R . .
H1T2 H 0.9558 0.0648 0.6815 0.263 Uiso 1 1 calc R . .
H1T3 H 0.9200 0.1415 0.6695 0.263 Uiso 1 1 calc R . .
C2T C 0.8698(7) 0.0547(9) 0.6364(6) 0.086(4) Uani 1 1 d . . .
C3T C 0.8521(9) 0.0579(8) 0.5883(6) 0.091(4) Uani 1 1 d . . .
H3T H 0.8819 0.0833 0.5664 0.110 Uiso 1 1 calc R . .
C4T C 0.7943(12) 0.0264(9) 0.5707(7) 0.107(6) Uani 1 1 d . . .
H4T H 0.7818 0.0297 0.5372 0.128 Uiso 1 1 calc R . .
C5T C 0.7534(10) -0.0115(11) 0.6046(12) 0.134(9) Uani 1 1 d . . .
H5T H 0.7116 -0.0342 0.5938 0.161 Uiso 1 1 calc R . .
C6T C 0.7723(13) -0.0169(9) 0.6534(10) 0.128(9) Uani 1 1 d . . .
H6T H 0.7443 -0.0433 0.6759 0.153 Uiso 1 1 calc R . .
C7T C 0.8288(11) 0.0148(9) 0.6672(6) 0.098(5) Uani 1 1 d . . .
H7T H 0.8427 0.0102 0.7003 0.118 Uiso 1 1 calc R . .
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'
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'
I I -0.4742 1.8119 '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'
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
O1 Re1 O2 172.0(3) . . ?
O1 Re1 P1 95.83(17) . . ?
O2 Re1 P1 84.43(16) . . ?
O1 Re1 P2 92.08(17) . . ?
O2 Re1 P2 87.06(16) . . ?
P1 Re1 P2 170.72(6) . . ?
O1 Re1 I1 97.7(2) . . ?
O2 Re1 I1 90.32(17) . . ?
P1 Re1 I1 91.94(5) . . ?
P2 Re1 I1 91.80(5) . . ?
O1 Re1 H1 101(2) . . ?
O2 Re1 H1 71(2) . . ?
P1 Re1 H1 89(2) . . ?
P2 Re1 H1 85(2) . . ?
I1 Re1 H1 161(2) . . ?
B1 O2 Re1 142.1(6) . . ?
C13 P1 C19 107.0(4) . . ?
C13 P1 C7 103.0(3) . . ?
C19 P1 C7 102.9(4) . . ?
C13 P1 Re1 108.8(3) . . ?
C19 P1 Re1 114.4(3) . . ?
C7 P1 Re1 119.6(3) . . ?
C31 P2 C37 104.2(4) . . ?
C31 P2 C25 105.3(4) . . ?
C37 P2 C25 103.0(3) . . ?
C31 P2 Re1 113.3(3) . . ?
C37 P2 Re1 115.2(3) . . ?
C25 P2 Re1 114.5(3) . . ?
O2 B1 O4 124.6(8) . . ?
O2 B1 O3 121.9(8) . . ?
O4 B1 O3 113.5(7) . . ?
B1 O3 C1 107.6(7) . . ?
B1 O4 C2 107.2(7) . . ?
O3 C1 C4 111.0(8) . . ?
O3 C1 C3 106.1(8) . . ?
C4 C1 C3 106.8(10) . . ?
O3 C1 C2 102.9(7) . . ?
C4 C1 C2 115.3(9) . . ?
C3 C1 C2 114.4(9) . . ?
O4 C2 C6 107.2(9) . . ?
O4 C2 C5 108.3(9) . . ?
C6 C2 C5 110.1(10) . . ?
O4 C2 C1 102.0(7) . . ?
C6 C2 C1 115.6(10) . . ?
C5 C2 C1 113.0(9) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 119.2(7) . . ?
C12 C7 P1 121.3(6) . . ?
C8 C7 P1 119.4(6) . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.2(9) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.9(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.3(8) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.2(8) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 118.7(8) . . ?
C18 C13 P1 123.0(7) . . ?
C14 C13 P1 118.2(6) . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.9(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 121.3(9) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C24 C19 C20 117.6(7) . . ?
C24 C19 P1 122.1(6) . . ?
C20 C19 P1 120.2(6) . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.7(9) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 122.4(8) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 118.5(9) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C19 C24 C23 121.5(9) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C30 119.1(8) . . ?
C26 C25 P2 119.0(6) . . ?
C30 C25 P2 121.8(7) . . ?
C25 C26 C27 120.2(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 120.6(9) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.1(9) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 119.8(9) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C36 118.6(8) . . ?
C32 C31 P2 119.5(6) . . ?
C36 C31 P2 121.9(7) . . ?
C33 C32 C31 120.7(9) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 121.1(10) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 118.8(9) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.6(10) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 119.1(9) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C38 C37 C42 118.1(7) . . ?
C38 C37 P2 120.2(6) . . ?
C42 C37 P2 121.6(6) . . ?
C37 C38 C39 121.1(9) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C40 119.4(9) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 119.4(8) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.1(8) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 120.8(8) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C7T 118.5(16) . . ?
C3T C2T C1T 121.3(17) . . ?
C7T C2T C1T 120.2(18) . . ?
C4T C3T C2T 122.4(16) . . ?
C4T C3T H3T 118.8 . . ?
C2T C3T H3T 118.8 . . ?
C3T C4T C5T 116.1(19) . . ?
C3T C4T H4T 121.9 . . ?
C5T C4T H4T 121.9 . . ?
C6T C5T C4T 121.8(19) . . ?
C6T C5T H5T 119.1 . . ?
C4T C5T H5T 119.1 . . ?
C7T C6T C5T 118.0(19) . . ?
C7T C6T H6T 121.0 . . ?
C5T C6T H6T 121.0 . . ?
C6T C7T C2T 123(2) . . ?
C6T C7T H7T 118.4 . . ?
C2T C7T H7T 118.4 . . ?
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 O1 1.735(6) . ?
Re1 O2 1.958(5) . ?
Re1 P1 2.479(2) . ?
Re1 P2 2.4870(19) . ?
Re1 I1 2.8504(7) . ?
Re1 H1 1.71(7) . ?
O2 B1 1.354(10) . ?
P1 C13 1.827(8) . ?
P1 C19 1.831(8) . ?
P1 C7 1.831(8) . ?
P2 C31 1.813(8) . ?
P2 C37 1.816(8) . ?
P2 C25 1.832(8) . ?
B1 O4 1.355(11) . ?
B1 O3 1.360(11) . ?
O3 C1 1.440(10) . ?
O4 C2 1.469(11) . ?
C1 C4 1.490(14) . ?
C1 C3 1.524(15) . ?
C1 C2 1.555(13) . ?
C2 C6 1.478(16) . ?
C2 C5 1.509(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.388(11) . ?
C7 C8 1.408(11) . ?
C8 C9 1.381(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.363(11) . ?
C13 C14 1.391(11) . ?
C14 C15 1.388(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.392(11) . ?
C19 C20 1.407(11) . ?
C20 C21 1.396(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.355(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.378(11) . ?
C25 C30 1.389(11) . ?
C26 C27 1.387(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.350(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.392(12) . ?
C31 C36 1.401(12) . ?
C32 C33 1.376(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.369(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(13) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.377(12) . ?
C37 C42 1.402(11) . ?
C38 C39 1.386(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.353(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C1T C2T 1.52(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.36(2) . ?
C2T C7T 1.37(2) . ?
C3T C4T 1.34(2) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.40(3) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.39(3) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.29(3) . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
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
P1 Re1 O2 B1 91.4(8) . . . . ?
P2 Re1 O2 B1 -84.9(8) . . . . ?
I1 Re1 O2 B1 -176.7(8) . . . . ?
O1 Re1 P1 C13 -18.1(4) . . . . ?
O2 Re1 P1 C13 170.0(3) . . . . ?
I1 Re1 P1 C13 79.8(3) . . . . ?
O1 Re1 P1 C19 101.5(4) . . . . ?
O2 Re1 P1 C19 -70.5(3) . . . . ?
I1 Re1 P1 C19 -160.6(3) . . . . ?
O1 Re1 P1 C7 -135.9(3) . . . . ?
O2 Re1 P1 C7 52.1(3) . . . . ?
I1 Re1 P1 C7 -38.0(3) . . . . ?
O1 Re1 P2 C31 177.9(4) . . . . ?
O2 Re1 P2 C31 -10.1(3) . . . . ?
I1 Re1 P2 C31 80.1(3) . . . . ?
O1 Re1 P2 C37 -62.2(4) . . . . ?
O2 Re1 P2 C37 109.8(3) . . . . ?
I1 Re1 P2 C37 -160.0(3) . . . . ?
O1 Re1 P2 C25 57.0(3) . . . . ?
O2 Re1 P2 C25 -131.0(3) . . . . ?
I1 Re1 P2 C25 -40.7(3) . . . . ?
Re1 O2 B1 O4 24.6(15) . . . . ?
Re1 O2 B1 O3 -155.9(6) . . . . ?
O2 B1 O3 C1 -169.7(8) . . . . ?
O4 B1 O3 C1 9.9(11) . . . . ?
O2 B1 O4 C2 -172.5(9) . . . . ?
O3 B1 O4 C2 7.9(11) . . . . ?
B1 O3 C1 C4 -145.9(9) . . . . ?
B1 O3 C1 C3 98.5(9) . . . . ?
B1 O3 C1 C2 -22.0(9) . . . . ?
B1 O4 C2 C6 101.3(10) . . . . ?
B1 O4 C2 C5 -139.9(10) . . . . ?
B1 O4 C2 C1 -20.6(10) . . . . ?
O3 C1 C2 O4 25.5(9) . . . . ?
C4 C1 C2 O4 146.5(9) . . . . ?
C3 C1 C2 O4 -89.1(9) . . . . ?
O3 C1 C2 C6 -90.4(10) . . . . ?
C4 C1 C2 C6 30.6(13) . . . . ?
C3 C1 C2 C6 155.0(9) . . . . ?
O3 C1 C2 C5 141.5(9) . . . . ?
C4 C1 C2 C5 -97.5(12) . . . . ?
C3 C1 C2 C5 26.9(12) . . . . ?
C13 P1 C7 C12 33.0(7) . . . . ?
C19 P1 C7 C12 -78.1(7) . . . . ?
Re1 P1 C7 C12 153.8(5) . . . . ?
C13 P1 C7 C8 -150.4(6) . . . . ?
C19 P1 C7 C8 98.4(7) . . . . ?
Re1 P1 C7 C8 -29.7(7) . . . . ?
C12 C7 C8 C9 -0.8(12) . . . . ?
P1 C7 C8 C9 -177.4(7) . . . . ?
C7 C8 C9 C10 0.0(14) . . . . ?
C8 C9 C10 C11 1.5(15) . . . . ?
C9 C10 C11 C12 -2.2(14) . . . . ?
C8 C7 C12 C11 0.0(12) . . . . ?
P1 C7 C12 C11 176.6(6) . . . . ?
C10 C11 C12 C7 1.4(13) . . . . ?
C19 P1 C13 C18 -29.1(8) . . . . ?
C7 P1 C13 C18 -137.1(7) . . . . ?
Re1 P1 C13 C18 95.0(7) . . . . ?
C19 P1 C13 C14 155.3(7) . . . . ?
C7 P1 C13 C14 47.2(7) . . . . ?
Re1 P1 C13 C14 -80.7(7) . . . . ?
C18 C13 C14 C15 2.2(13) . . . . ?
P1 C13 C14 C15 178.0(7) . . . . ?
C13 C14 C15 C16 -1.0(15) . . . . ?
C14 C15 C16 C17 -1.0(16) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C14 C13 C18 C17 -1.4(14) . . . . ?
P1 C13 C18 C17 -177.0(8) . . . . ?
C16 C17 C18 C13 -0.6(16) . . . . ?
C13 P1 C19 C24 -108.2(7) . . . . ?
C7 P1 C19 C24 -0.1(8) . . . . ?
Re1 P1 C19 C24 131.2(6) . . . . ?
C13 P1 C19 C20 74.0(7) . . . . ?
C7 P1 C19 C20 -177.9(6) . . . . ?
Re1 P1 C19 C20 -46.6(7) . . . . ?
C24 C19 C20 C21 3.9(12) . . . . ?
P1 C19 C20 C21 -178.2(7) . . . . ?
C19 C20 C21 C22 -2.1(14) . . . . ?
C20 C21 C22 C23 -1.1(16) . . . . ?
C21 C22 C23 C24 2.4(16) . . . . ?
C20 C19 C24 C23 -2.6(13) . . . . ?
P1 C19 C24 C23 179.5(7) . . . . ?
C22 C23 C24 C19 -0.4(15) . . . . ?
C31 P2 C25 C26 -177.7(7) . . . . ?
C37 P2 C25 C26 73.4(7) . . . . ?
Re1 P2 C25 C26 -52.5(7) . . . . ?
C31 P2 C25 C30 5.4(8) . . . . ?
C37 P2 C25 C30 -103.6(7) . . . . ?
Re1 P2 C25 C30 130.6(6) . . . . ?
C30 C25 C26 C27 1.2(13) . . . . ?
P2 C25 C26 C27 -175.8(7) . . . . ?
C25 C26 C27 C28 0.3(14) . . . . ?
C26 C27 C28 C29 -1.7(14) . . . . ?
C27 C28 C29 C30 1.5(15) . . . . ?
C26 C25 C30 C29 -1.4(13) . . . . ?
P2 C25 C30 C29 175.5(7) . . . . ?
C28 C29 C30 C25 0.0(15) . . . . ?
C37 P2 C31 C32 174.1(6) . . . . ?
C25 P2 C31 C32 66.0(7) . . . . ?
Re1 P2 C31 C32 -59.9(7) . . . . ?
C37 P2 C31 C36 -6.0(8) . . . . ?
C25 P2 C31 C36 -114.1(7) . . . . ?
Re1 P2 C31 C36 120.1(6) . . . . ?
C36 C31 C32 C33 1.3(13) . . . . ?
P2 C31 C32 C33 -178.7(7) . . . . ?
C31 C32 C33 C34 -1.9(14) . . . . ?
C32 C33 C34 C35 1.7(16) . . . . ?
C33 C34 C35 C36 -0.9(17) . . . . ?
C34 C35 C36 C31 0.3(16) . . . . ?
C32 C31 C36 C35 -0.5(13) . . . . ?
P2 C31 C36 C35 179.6(7) . . . . ?
C31 P2 C37 C38 -92.6(8) . . . . ?
C25 P2 C37 C38 17.2(9) . . . . ?
Re1 P2 C37 C38 142.6(7) . . . . ?
C31 P2 C37 C42 83.2(7) . . . . ?
C25 P2 C37 C42 -167.1(7) . . . . ?
Re1 P2 C37 C42 -41.7(7) . . . . ?
C42 C37 C38 C39 0.2(16) . . . . ?
P2 C37 C38 C39 176.1(10) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 -1.5(18) . . . . ?
C40 C41 C42 C37 2.3(15) . . . . ?
C38 C37 C42 C41 -1.6(13) . . . . ?
P2 C37 C42 C41 -177.4(7) . . . . ?
C7T C2T C3T C4T 3(2) . . . . ?
C1T C2T C3T C4T -176.8(17) . . . . ?
C2T C3T C4T C5T -1(2) . . . . ?
C3T C4T C5T C6T -1(3) . . . . ?
C4T C5T C6T C7T 1(3) . . . . ?
C5T C6T C7T C2T 2(3) . . . . ?
C3T C2T C7T C6T -4(3) . . . . ?
C1T C2T C7T C6T 176.6(18) . . . . ?
