#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/92/1519220.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_1519220
loop_
_publ_author_name
'Bruce, Duncan W.'
'Light, Mark E.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C44H50NO10Re
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              740
_journal_year                    1999
_chemical_formula_sum            'C44 H50 N O10 Re'
_chemical_formula_weight         939.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7320(4)
_cell_length_b                   9.8233(4)
_cell_length_c                   56.321(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4274.0(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            29502
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995, 1997)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4131
_reflns_number_total             7099
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-740.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Bruce, Duncan W. and Light, Mark E. and Hursthouse, Michael B. (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/740)

More at:
http://ecrystals.chem.soton.ac.uk/740/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.02241(3) 0.524274(19) 0.059728(4) 0.06399(10) Uani 1 1 d . . .
O4 O 0.4017(4) 0.8538(4) -0.03895(7) 0.0861(11) Uani 1 1 d . . .
O2 O 0.8019(4) 0.9771(3) -0.13509(7) 0.0835(11) Uani 1 1 d . . .
C17 C 0.4034(7) 0.9780(7) -0.04930(10) 0.0722(16) Uani 1 1 d . . .
C42 C 0.1352(7) 0.4465(5) 0.03111(12) 0.0871(18) Uani 1 1 d . . .
O5 O -0.3276(4) 0.6609(3) 0.14652(7) 0.0635(9) Uani 1 1 d . . .
C15 C 0.5826(7) 0.8604(6) -0.08109(11) 0.0885(18) Uani 1 1 d . . .
H15 H 0.5679 0.7779 -0.0733 0.106 Uiso 1 1 calc R . .
N1 N 0.0743(5) 0.7342(4) 0.04861(7) 0.0593(11) Uani 1 1 d . . .
C43 C 0.2424(8) 0.5210(5) 0.07689(11) 0.0761(17) Uani 1 1 d . . .
O3 O 0.3260(5) 1.0733(4) -0.04106(6) 0.0859(12) Uani 1 1 d . . .
C14 C 0.5112(6) 0.9780(6) -0.07160(10) 0.0668(14) Uani 1 1 d . . .
C18 C 0.3150(8) 0.8341(5) -0.01689(11) 0.0709(15) Uani 1 1 d . . .
C5 C 1.0347(6) 1.0181(5) -0.26299(9) 0.0737(15) Uani 1 1 d . . .
H5A H 1.1544 1.0365 -0.2582 0.088 Uiso 1 1 calc R . .
H5B H 1.0214 0.9200 -0.2635 0.088 Uiso 1 1 calc R . .
C25 C -0.0653(6) 0.7883(5) 0.08515(9) 0.0550(13) Uani 1 1 d . . .
C11 C 0.6997(6) 0.9843(7) -0.11401(10) 0.0695(15) Uani 1 1 d . . .
C41 C -0.2105(8) 0.5296(6) 0.04616(10) 0.0806(17) Uani 1 1 d . . .
C10 C 0.7461(8) 1.0313(5) -0.15569(10) 0.0681(15) Uani 1 1 d . . .
C30 C -0.0884(6) 0.6473(5) 0.08876(8) 0.0535(13) Uani 1 1 d . . .
C7 C 0.9536(6) 1.0159(4) -0.21901(9) 0.0667(14) Uani 1 1 d . . .
H7A H 1.0712 1.0394 -0.2139 0.080 Uiso 1 1 calc R . .
H7B H 0.9481 0.9175 -0.2202 0.080 Uiso 1 1 calc R . .
C29 C -0.1766(6) 0.6111(5) 0.10991(9) 0.0564(13) Uani 1 1 d . . .
H29 H -0.1970 0.5195 0.1128 0.068 Uiso 1 1 calc R . .
O1 O 0.6119(5) 1.0873(4) -0.15662(6) 0.0957(13) Uani 1 1 d . . .
C13 C 0.5360(7) 1.0980(6) -0.08371(10) 0.0764(16) Uani 1 1 d . . .
H13 H 0.4887 1.1780 -0.0780 0.092 Uiso 1 1 calc R . .
O7 O -0.3464(6) 0.5311(5) 0.03941(8) 0.1195(16) Uani 1 1 d . . .
C9 C 0.8711(6) 0.9984(4) -0.17566(9) 0.0663(14) Uani 1 1 d . . .
H9A H 0.9866 1.0266 -0.1704 0.080 Uiso 1 1 calc R . .
H9B H 0.8735 0.9004 -0.1778 0.080 Uiso 1 1 calc R . .
O8 O -0.0728(5) 0.2416(4) 0.07914(7) 0.1109(15) Uani 1 1 d . . .
C28 C -0.2332(6) 0.7067(5) 0.12630(9) 0.0562(13) Uani 1 1 d . . .
C26 C -0.1256(6) 0.8841(5) 0.10160(10) 0.0671(15) Uani 1 1 d . . .
H26 H -0.1098 0.9764 0.0987 0.081 Uiso 1 1 calc R . .
C44 C -0.0363(7) 0.3490(6) 0.07204(10) 0.0787(17) Uani 1 1 d . . .
C35 C -0.4561(6) 0.7220(4) 0.25525(8) 0.0672(14) Uani 1 1 d . . .
H35A H -0.4640 0.8204 0.2543 0.081 Uiso 1 1 calc R . .
H35B H -0.3372 0.6996 0.2598 0.081 Uiso 1 1 calc R . .
C16 C 0.6775(7) 0.8626(6) -0.10232(11) 0.0890(18) Uani 1 1 d . . .
H16 H 0.7238 0.7827 -0.1082 0.107 Uiso 1 1 calc R . .
C24 C 0.0210(6) 0.8265(5) 0.06309(9) 0.0623(14) Uani 1 1 d . . .
H24 H 0.0371 0.9180 0.0596 0.075 Uiso 1 1 calc R . .
O9 O 0.3643(6) 0.5173(4) 0.08722(8) 0.1136(16) Uani 1 1 d . . .
O6 O -0.1602(5) 0.7769(4) 0.17102(6) 0.1035(14) Uani 1 1 d . . .
C38 C -0.6474(6) 0.6927(5) 0.32010(9) 0.0764(16) Uani 1 1 d . . .
H38A H -0.7672 0.7112 0.3154 0.092 Uiso 1 1 calc R . .
H38B H -0.6362 0.5952 0.3225 0.092 Uiso 1 1 calc R . .
C34 C -0.4944(6) 0.6659(5) 0.23105(8) 0.0660(14) Uani 1 1 d . . .
H34A H -0.6134 0.6879 0.2264 0.079 Uiso 1 1 calc R . .
H34B H -0.4855 0.5675 0.2319 0.079 Uiso 1 1 calc R . .
C21 C 0.1552(7) 0.7722(5) 0.02615(10) 0.0607(14) Uani 1 1 d . . .
O10 O 0.2007(6) 0.4006(4) 0.01423(8) 0.1262(17) Uani 1 1 d . . .
C33 C -0.3752(6) 0.7176(5) 0.21118(8) 0.0694(15) Uani 1 1 d . . .
H33A H -0.3840 0.8160 0.2104 0.083 Uiso 1 1 calc R . .
H33B H -0.2564 0.6955 0.2158 0.083 Uiso 1 1 calc R . .
C12 C 0.6324(7) 1.1033(6) -0.10488(10) 0.0767(16) Uani 1 1 d . . .
H12 H 0.6496 1.1860 -0.1125 0.092 Uiso 1 1 calc R . .
C23 C 0.4101(8) 0.7861(6) 0.00075(11) 0.100(2) Uani 1 1 d . . .
H23 H 0.5282 0.7726 -0.0007 0.120 Uiso 1 1 calc R . .
C27 C -0.2092(6) 0.8439(5) 0.12227(9) 0.0653(14) Uani 1 1 d . . .
H27 H -0.2473 0.9084 0.1329 0.078 Uiso 1 1 calc R . .
C36 C -0.5739(6) 0.6729(5) 0.27552(8) 0.0694(15) Uani 1 1 d . . .
H36A H -0.6934 0.6936 0.2710 0.083 Uiso 1 1 calc R . .
H36B H -0.5639 0.5748 0.2769 0.083 Uiso 1 1 calc R . .
C6 C 0.9199(6) 1.0728(5) -0.24300(9) 0.0730(15) Uani 1 1 d . . .
H6A H 0.9345 1.1708 -0.2421 0.088 Uiso 1 1 calc R . .
H6B H 0.7998 1.0554 -0.2477 0.088 Uiso 1 1 calc R . .
C8 C 0.8310(6) 1.0610(5) -0.19888(9) 0.0705(15) Uani 1 1 d . . .
H8A H 0.8379 1.1592 -0.1972 0.085 Uiso 1 1 calc R . .
H8B H 0.7127 1.0385 -0.2038 0.085 Uiso 1 1 calc R . .
C22 C 0.3284(8) 0.7541(6) 0.02260(10) 0.098(2) Uani 1 1 d . . .
H22 H 0.3972 0.7190 0.0351 0.117 Uiso 1 1 calc R . .
C31 C -0.2849(8) 0.7092(5) 0.16803(10) 0.0649(15) Uani 1 1 d . . .
C32 C -0.4124(6) 0.6627(4) 0.18712(8) 0.0613(14) Uani 1 1 d . . .
H32A H -0.5286 0.6898 0.1820 0.074 Uiso 1 1 calc R . .
H32B H -0.4104 0.5641 0.1880 0.074 Uiso 1 1 calc R . .
C3 C 1.1133(7) 1.0060(5) -0.30727(11) 0.0795(16) Uani 1 1 d . . .
H3A H 1.2346 1.0210 -0.3030 0.095 Uiso 1 1 calc R . .
H3B H 1.0942 0.9085 -0.3071 0.095 Uiso 1 1 calc R . .
C37 C -0.5318(6) 0.7350(5) 0.29920(9) 0.0720(15) Uani 1 1 d . . .
H37A H -0.5384 0.8332 0.2975 0.086 Uiso 1 1 calc R . .
H37B H -0.4127 0.7126 0.3037 0.086 Uiso 1 1 calc R . .
C4 C 1.0063(7) 1.0692(5) -0.28745(9) 0.0755(15) Uani 1 1 d . . .
H4A H 1.0284 1.1664 -0.2872 0.091 Uiso 1 1 calc R . .
H4B H 0.8848 1.0569 -0.2919 0.091 Uiso 1 1 calc R . .
C20 C 0.0616(7) 0.8201(5) 0.00823(11) 0.0805(17) Uani 1 1 d . . .
H20 H -0.0564 0.8346 0.0096 0.097 Uiso 1 1 calc R . .
C1 C 1.1872(8) 0.9834(6) -0.35138(10) 0.115(2) Uani 1 1 d . . .
H1A H 1.3089 0.9955 -0.3479 0.173 Uiso 1 1 calc R . .
H1B H 1.1562 1.0244 -0.3664 0.173 Uiso 1 1 calc R . .
H1C H 1.1608 0.8880 -0.3520 0.173 Uiso 1 1 calc R . .
C19 C 0.1420(8) 0.8501(5) -0.01353(10) 0.0903(18) Uani 1 1 d . . .
H19 H 0.0726 0.8826 -0.0262 0.108 Uiso 1 1 calc R . .
C2 C 1.0826(7) 1.0525(5) -0.33147(11) 0.0951(18) Uani 1 1 d . . .
H2A H 1.1064 1.1494 -0.3318 0.114 Uiso 1 1 calc R . .
H2B H 0.9604 1.0408 -0.3356 0.114 Uiso 1 1 calc R . .
C39 C -0.6067(7) 0.7620(5) 0.34323(10) 0.0944(19) Uani 1 1 d . . .
H39A H -0.6152 0.8595 0.3407 0.113 Uiso 1 1 calc R . .
H39B H -0.4872 0.7421 0.3480 0.113 Uiso 1 1 calc R . .
C40 C -0.7229(8) 0.7236(5) 0.36447(10) 0.113(2) Uani 1 1 d . . .
H40A H -0.8422 0.7405 0.3600 0.170 Uiso 1 1 calc R . .
H40B H -0.6899 0.7779 0.3781 0.170 Uiso 1 1 calc R . .
H40C H -0.7077 0.6290 0.3683 0.170 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'
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'
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
C44 Re1 C43 91.2(2) . .
C44 Re1 C41 86.4(2) . .
C43 Re1 C41 173.1(2) . .
C44 Re1 C42 93.8(2) . .
C43 Re1 C42 89.6(2) . .
C41 Re1 C42 97.0(2) . .
C44 Re1 N1 174.04(19) . .
C43 Re1 N1 89.46(18) . .
C41 Re1 N1 92.29(19) . .
C42 Re1 N1 92.15(19) . .
C44 Re1 C30 96.7(2) . .
C43 Re1 C30 90.0(2) . .
C41 Re1 C30 84.0(2) . .
C42 Re1 C30 169.5(2) . .
N1 Re1 C30 77.34(17) . .
C17 O4 C18 120.2(4) . .
C10 O2 C11 121.6(4) . .
O3 C17 O4 121.2(6) . .
O3 C17 C14 127.3(6) . .
O4 C17 C14 111.6(5) . .
O10 C42 Re1 179.7(6) . .
C31 O5 C28 119.4(4) . .
C14 C15 C16 122.2(5) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C24 N1 C21 121.1(4) . .
C24 N1 Re1 114.2(3) . .
C21 N1 Re1 124.6(3) . .
O9 C43 Re1 177.6(6) . .
C13 C14 C15 116.9(5) . .
C13 C14 C17 119.7(6) . .
C15 C14 C17 123.4(6) . .
C23 C18 C19 117.5(6) . .
C23 C18 O4 115.9(6) . .
C19 C18 O4 126.4(6) . .
C4 C5 C6 119.4(4) . .
C4 C5 H5A 107.5 . .
C6 C5 H5A 107.5 . .
C4 C5 H5B 107.5 . .
C6 C5 H5B 107.5 . .
H5A C5 H5B 107.0 . .
C30 C25 C26 120.8(5) . .
C30 C25 C24 115.6(4) . .
C26 C25 C24 123.6(5) . .
C16 C11 C12 119.8(5) . .
C16 C11 O2 115.5(6) . .
C12 C11 O2 124.6(5) . .
O7 C41 Re1 176.7(6) . .
O1 C10 O2 118.7(5) . .
O1 C10 C9 130.1(5) . .
O2 C10 C9 111.1(5) . .
C25 C30 C29 115.3(4) . .
C25 C30 Re1 111.8(3) . .
C29 C30 Re1 132.9(3) . .
C6 C7 C8 117.7(4) . .
C6 C7 H7A 107.9 . .
C8 C7 H7A 107.9 . .
C6 C7 H7B 107.9 . .
C8 C7 H7B 107.9 . .
H7A C7 H7B 107.2 . .
C28 C29 C30 123.5(4) . .
C28 C29 H29 118.3 . .
C30 C29 H29 118.3 . .
C14 C13 C12 122.0(5) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C8 C9 C10 116.4(4) . .
C8 C9 H9A 108.2 . .
C10 C9 H9A 108.2 . .
C8 C9 H9B 108.2 . .
C10 C9 H9B 108.2 . .
H9A C9 H9B 107.3 . .
C27 C28 C29 119.9(5) . .
C27 C28 O5 120.5(4) . .
C29 C28 O5 119.5(5) . .
C27 C26 C25 121.9(5) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
O8 C44 Re1 178.8(5) . .
C34 C35 C36 117.0(4) . .
C34 C35 H35A 108.0 . .
C36 C35 H35A 108.0 . .
C34 C35 H35B 108.0 . .
C36 C35 H35B 108.0 . .
H35A C35 H35B 107.3 . .
C11 C16 C15 119.4(5) . .
C11 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
N1 C24 C25 121.0(5) . .
N1 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C39 C38 C37 115.5(5) . .
C39 C38 H38A 108.4 . .
C37 C38 H38A 108.4 . .
C39 C38 H38B 108.4 . .
C37 C38 H38B 108.4 . .
H38A C38 H38B 107.5 . .
C35 C34 C33 115.7(4) . .
C35 C34 H34A 108.3 . .
C33 C34 H34A 108.3 . .
C35 C34 H34B 108.3 . .
C33 C34 H34B 108.3 . .
H34A C34 H34B 107.4 . .
C20 C21 C22 116.5(5) . .
C20 C21 N1 120.7(5) . .
C22 C21 N1 122.7(5) . .
C32 C33 C34 116.1(4) . .
C32 C33 H33A 108.3 . .
C34 C33 H33A 108.3 . .
C32 C33 H33B 108.3 . .
C34 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C11 C12 C13 119.6(5) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C18 C23 C22 118.5(6) . .
C18 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C28 C27 C26 118.6(5) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C37 C36 C35 114.5(4) . .
C37 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C7 C6 C5 116.6(4) . .
C7 C6 H6A 108.2 . .
C5 C6 H6A 108.2 . .
C7 C6 H6B 108.2 . .
C5 C6 H6B 108.2 . .
H6A C6 H6B 107.3 . .
C9 C8 C7 114.5(4) . .
C9 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
C9 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C21 C22 C23 124.1(5) . .
C21 C22 H22 117.9 . .
C23 C22 H22 117.9 . .
O6 C31 O5 120.1(5) . .
O6 C31 C32 127.3(5) . .
O5 C31 C32 112.6(5) . .
C33 C32 C31 115.0(4) . .
C33 C32 H32A 108.5 . .
C31 C32 H32A 108.5 . .
C33 C32 H32B 108.5 . .
C31 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C2 C3 C4 118.8(5) . .
C2 C3 H3A 107.6 . .
C4 C3 H3A 107.6 . .
C2 C3 H3B 107.6 . .
C4 C3 H3B 107.6 . .
H3A C3 H3B 107.1 . .
C36 C37 C38 117.0(4) . .
C36 C37 H37A 108.0 . .
C38 C37 H37A 108.0 . .
C36 C37 H37B 108.0 . .
C38 C37 H37B 108.0 . .
H37A C37 H37B 107.3 . .
C5 C4 C3 118.3(4) . .
C5 C4 H4A 107.7 . .
C3 C4 H4A 107.7 . .
C5 C4 H4B 107.7 . .
C3 C4 H4B 107.7 . .
H4A C4 H4B 107.1 . .
C21 C20 C19 119.4(5) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C18 C19 C20 123.9(5) . .
C18 C19 H19 118.0 . .
C20 C19 H19 118.0 . .
C3 C2 C1 118.0(5) . .
C3 C2 H2A 107.8 . .
C1 C2 H2A 107.8 . .
C3 C2 H2B 107.8 . .
C1 C2 H2B 107.8 . .
H2A C2 H2B 107.2 . .
C38 C39 C40 116.7(5) . .
C38 C39 H39A 108.1 . .
C40 C39 H39A 108.1 . .
C38 C39 H39B 108.1 . .
C40 C39 H39B 108.1 . .
H39A C39 H39B 107.3 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C44 1.918(6) .
Re1 C43 1.921(6) .
Re1 C41 1.927(6) .
Re1 C42 2.015(7) .
Re1 N1 2.196(4) .
Re1 C30 2.233(4) .
O4 C17 1.352(5) .
O4 C18 1.450(6) .
O2 C10 1.332(6) .
O2 C11 1.455(6) .
C17 O3 1.214(6) .
C17 C14 1.537(7) .
C42 O10 1.185(6) .
O5 C31 1.330(5) .
O5 C28 1.449(5) .
C15 C14 1.396(6) .
C15 C16 1.429(6) .
C15 H15 0.9300 .
N1 C24 1.298(5) .
N1 C21 1.482(5) .
C43 O9 1.087(6) .
C14 C13 1.379(6) .
C18 C23 1.299(6) .
C18 C19 1.368(6) .
C5 C4 1.474(6) .
C5 C6 1.558(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C25 C30 1.413(5) .
C25 C26 1.413(6) .
C25 C24 1.483(6) .
C11 C16 1.379(6) .
C11 C12 1.387(6) .
C41 O7 1.103(6) .
C10 O1 1.173(5) .
C10 C9 1.548(6) .
C30 C29 1.441(5) .
C7 C6 1.475(6) .
C7 C8 1.571(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C29 C28 1.399(5) .
C29 H29 0.9300 .
C13 C12 1.433(6) .
C13 H13 0.9300 .
C9 C8 1.467(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O8 C44 1.167(5) .
C28 C27 1.381(6) .
C26 C27 1.412(5) .
C26 H26 0.9300 .
C35 C34 1.488(5) .
C35 C36 1.566(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C16 H16 0.9300 .
C24 H24 0.9300 .
O6 C31 1.178(5) .
C38 C39 1.492(6) .
C38 C37 1.564(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C34 C33 1.564(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C21 C20 1.305(6) .
C21 C22 1.374(6) .
C33 C32 1.475(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C12 H12 0.9300 .
C23 C22 1.442(6) .
C23 H23 0.9300 .
C27 H27 0.9300 .
C36 C37 1.490(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C22 H22 0.9300 .
C31 C32 1.557(6) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C3 C2 1.448(6) .
C3 C4 1.546(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C20 C19 1.428(6) .
C20 H20 0.9300 .
C1 C2 1.565(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C19 H19 0.9300 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C39 C40 1.572(6) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
