#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320740.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_4320740
loop_
_publ_author_name
'Virginie M. Béreau'
'Saeed I. Khan'
'Mahdi M. Abu-Omar'
_publ_section_title
;
 Synthesis of Enantiopure Oxorhenium(V) and Arylimidorhenium(V) "3 + 2"
 Schiff Base Complexes. X-ray Diffraction, Cyclic Voltammetry, UV-Vis, and
 Circular Dichroism Characterizations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6767
_journal_page_last               6773
_journal_paper_doi               10.1021/ic0108033
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H38 N3 O5 Re'
_chemical_formula_weight         826.93
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.817(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.286(3)
_cell_length_b                   18.759(6)
_cell_length_c                   9.957(3)
_cell_measurement_reflns_used    892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.121
_cell_measurement_theta_min      4.995
_cell_volume                     1691.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11169
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0.004
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.865777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs(Bruker)
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0046P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                5827
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0108033_2.cif
_cod_data_source_block           Compound(5)
_cod_depositor_comments
;
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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1691.3(10)
_cod_database_code               4320740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.884488(14) 0.496581(12) 0.547297(15) 0.01060(3) Uani 1 1 d . . .
N1 N 0.7628(3) 0.5076(3) 0.6547(3) 0.0126(10) Uani 1 1 d . . .
N2 N 0.8797(3) 0.60227(18) 0.4776(4) 0.0113(7) Uani 1 1 d . . .
N3 N 0.9339(4) 0.39091(17) 0.5856(4) 0.0115(8) Uani 1 1 d . . .
O1 O 1.0357(3) 0.48189(14) 0.4305(3) 0.0124(8) Uani 1 1 d . . .
O2 O 0.7316(3) 0.47527(12) 0.3688(3) 0.0144(7) Uani 1 1 d . . .
O3 O 1.0702(3) 0.5095(2) 0.6974(3) 0.0134(9) Uani 1 1 d . . .
O4 O 0.9349(3) 0.72736(14) 0.6402(3) 0.0175(7) Uani 1 1 d . . .
H4A H 0.9984 0.7025 0.6933 0.026 Uiso 1 1 calc R . .
C1 C 0.6868(4) 0.52248(19) 0.7568(4) 0.0126(9) Uani 1 1 d . . .
C2 C 0.7543(4) 0.5094(3) 0.8952(4) 0.0159(12) Uani 1 1 d . . .
H2 H 0.8494 0.4882 0.9188 0.019 Uiso 1 1 calc R . .
C3 C 0.6815(4) 0.5276(2) 0.9962(5) 0.0223(11) Uani 1 1 d . . .
H3 H 0.7267 0.5183 1.0899 0.027 Uiso 1 1 calc R . .
C4 C 0.5441(5) 0.5591(2) 0.9638(5) 0.0211(10) Uani 1 1 d . . .
H4 H 0.4960 0.5722 1.0350 0.025 Uiso 1 1 calc R . .
C5 C 0.4757(5) 0.5716(2) 0.8264(5) 0.0196(10) Uani 1 1 d . . .
H5 H 0.3806 0.5929 0.8040 0.024 Uiso 1 1 calc R . .
C6 C 0.5461(4) 0.5531(2) 0.7227(5) 0.0183(10) Uani 1 1 d . . .
H6 H 0.4991 0.5611 0.6290 0.022 Uiso 1 1 calc R . .
C7 C 0.7557(4) 0.6479(2) 0.4939(4) 0.0114(9) Uani 1 1 d . . .
H7 H 0.6722 0.6159 0.5032 0.014 Uiso 1 1 calc R . .
C8 C 0.7940(4) 0.6956(2) 0.6258(4) 0.0160(9) Uani 1 1 d . . .
H8 H 0.7862 0.6683 0.7102 0.019 Uiso 1 1 calc R . .
C9 C 0.6771(4) 0.7547(2) 0.5932(5) 0.0216(10) Uani 1 1 d . . .
H9A H 0.5879 0.7418 0.6267 0.026 Uiso 1 1 calc R . .
H9B H 0.7166 0.8003 0.6363 0.026 Uiso 1 1 calc R . .
C10 C 0.6423(4) 0.7605(2) 0.4387(5) 0.0167(10) Uani 1 1 d . . .
C11 C 0.5620(4) 0.8125(2) 0.3532(5) 0.0238(11) Uani 1 1 d . . .
H11 H 0.5245 0.8530 0.3914 0.029 Uiso 1 1 calc R . .
C12 C 0.5382(5) 0.8040(2) 0.2131(5) 0.0260(12) Uani 1 1 d . . .
H12 H 0.4822 0.8386 0.1539 0.031 Uiso 1 1 calc R . .
C13 C 0.5941(5) 0.7460(3) 0.1571(5) 0.0244(12) Uani 1 1 d . . .
H13 H 0.5784 0.7418 0.0598 0.029 Uiso 1 1 calc R . .
C14 C 0.6731(5) 0.6937(2) 0.2404(5) 0.0156(10) Uani 1 1 d . . .
H14 H 0.7106 0.6534 0.2015 0.019 Uiso 1 1 calc R . .
C15 C 0.6957(5) 0.7017(2) 0.3804(5) 0.0120(10) Uani 1 1 d . . .
C16 C 0.9782(4) 0.6328(2) 0.4215(4) 0.0124(9) Uani 1 1 d . . .
H16 H 0.9598 0.6809 0.3931 0.015 Uiso 1 1 calc R . .
C17 C 1.1106(4) 0.6014(2) 0.3987(4) 0.0128(9) Uani 1 1 d . . .
C18 C 1.2174(4) 0.6464(2) 0.3617(4) 0.0163(9) Uani 1 1 d . . .
H18 H 1.1983 0.6961 0.3517 0.020 Uiso 1 1 calc R . .
C19 C 1.3484(4) 0.6198(2) 0.3400(5) 0.0184(10) Uani 1 1 d . . .
H19 H 1.4196 0.6508 0.3160 0.022 Uiso 1 1 calc R . .
C20 C 1.3748(4) 0.5479(2) 0.3535(4) 0.0176(10) Uani 1 1 d . . .
H20 H 1.4657 0.5293 0.3400 0.021 Uiso 1 1 calc R . .
C21 C 1.2710(3) 0.5022(5) 0.3864(3) 0.0137(8) Uani 1 1 d . . .
H21 H 1.2916 0.4526 0.3944 0.016 Uiso 1 1 calc R . .
C22 C 1.1370(4) 0.5272(2) 0.4081(4) 0.0133(9) Uani 1 1 d . . .
C23 C 0.8833(4) 0.3406(2) 0.5019(4) 0.0144(9) Uani 1 1 d . . .
H23 H 0.9315 0.2957 0.5186 0.017 Uiso 1 1 calc R . .
C24 C 0.7603(4) 0.3450(2) 0.3845(4) 0.0143(9) Uani 1 1 d . . .
C25 C 0.7102(5) 0.2799(2) 0.3205(5) 0.0135(10) Uani 1 1 d . . .
H25 H 0.7618 0.2374 0.3540 0.016 Uiso 1 1 calc R . .
C26 C 0.5915(5) 0.2750(3) 0.2131(5) 0.0152(10) Uani 1 1 d . . .
H26 H 0.5601 0.2302 0.1726 0.018 Uiso 1 1 calc R . .
C27 C 0.5168(4) 0.3377(2) 0.1638(4) 0.0162(9) Uani 1 1 d . . .
H27 H 0.4307 0.3352 0.0916 0.019 Uiso 1 1 calc R . .
C28 C 0.5659(4) 0.4023(2) 0.2180(4) 0.0148(9) Uani 1 1 d . . .
H28 H 0.5148 0.4440 0.1795 0.018 Uiso 1 1 calc R . .
C29 C 0.6889(4) 0.4099(2) 0.3286(4) 0.0120(9) Uani 1 1 d . . .
C30 C 1.0589(5) 0.3792(2) 0.7048(4) 0.0162(10) Uani 1 1 d . . .
H30 H 1.1180 0.3367 0.6886 0.019 Uiso 1 1 calc R . .
C31 C 1.1570(4) 0.4464(2) 0.7287(4) 0.0129(9) Uani 1 1 d . . .
H31 H 1.2351 0.4443 0.6741 0.015 Uiso 1 1 calc R . .
C32 C 1.2251(4) 0.4446(2) 0.8829(4) 0.0174(9) Uani 1 1 d . . .
H32A H 1.3186 0.4172 0.9024 0.021 Uiso 1 1 calc R . .
H32B H 1.2445 0.4934 0.9205 0.021 Uiso 1 1 calc R . .
C33 C 1.1082(5) 0.4077(2) 0.9426(5) 0.0173(9) Uani 1 1 d . . .
C34 C 1.0877(4) 0.4077(2) 1.0752(5) 0.0221(10) Uani 1 1 d . . .
H34 H 1.1559 0.4315 1.1462 0.026 Uiso 1 1 calc R . .
C35 C 0.9670(5) 0.3725(2) 1.1046(5) 0.0266(11) Uani 1 1 d . . .
H35 H 0.9523 0.3723 1.1961 0.032 Uiso 1 1 calc R . .
C36 C 0.8679(5) 0.3377(2) 1.0013(5) 0.0242(11) Uani 1 1 d . . .
H36 H 0.7850 0.3143 1.0225 0.029 Uiso 1 1 calc R . .
C37 C 0.8877(4) 0.3366(2) 0.8662(5) 0.0186(10) Uani 1 1 d . . .
H37 H 0.8197 0.3126 0.7952 0.022 Uiso 1 1 calc R . .
C38 C 1.0097(4) 0.3715(2) 0.8390(4) 0.0134(9) Uani 1 1 d . . .
O1S O 0.1154(4) 0.63712(16) 0.8135(3) 0.0294(8) Uani 1 1 d . . .
H1S H 0.0748 0.5990 0.7808 0.044 Uiso 1 1 calc R . .
C1S C 0.1251(6) 0.6388(3) 0.9571(6) 0.0469(16) Uani 1 1 d . . .
H1S1 H 0.2078 0.6702 1.0012 0.056 Uiso 1 1 calc R . .
H1S2 H 0.1462 0.5903 0.9954 0.056 Uiso 1 1 calc R . .
C2S C -0.0186(6) 0.6662(3) 0.9905(6) 0.0407(14) Uani 1 1 d . . .
H2S1 H -0.0384 0.7147 0.9545 0.061 Uiso 1 1 calc R . .
H2S2 H -0.0088 0.6665 1.0905 0.061 Uiso 1 1 calc R . .
H2S3 H -0.1004 0.6348 0.9478 0.061 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
_geom_angle_publ_flag
N1 Re1 O3 95.47(12) . . ?
N1 Re1 O1 176.87(14) . . ?
O3 Re1 O1 81.69(11) . . ?
N1 Re1 N3 98.7(2) . . ?
O3 Re1 N3 81.96(15) . . ?
O1 Re1 N3 79.67(12) . . ?
N1 Re1 O2 97.87(12) . . ?
O3 Re1 O2 166.36(10) . . ?
O1 Re1 O2 84.90(10) . . ?
N3 Re1 O2 93.21(12) . . ?
N1 Re1 N2 97.0(2) . . ?
O3 Re1 N2 94.75(14) . . ?
O1 Re1 N2 84.58(12) . . ?
N3 Re1 N2 164.21(12) . . ?
O2 Re1 N2 86.43(11) . . ?
C1 N1 Re1 169.5(3) . . ?
C16 N2 C7 115.5(3) . . ?
C16 N2 Re1 126.2(3) . . ?
C7 N2 Re1 118.2(2) . . ?
C23 N3 C30 121.5(4) . . ?
C23 N3 Re1 123.9(3) . . ?
C30 N3 Re1 113.3(2) . . ?
C22 O1 Re1 128.1(2) . . ?
C29 O2 Re1 123.1(2) . . ?
C31 O3 Re1 114.1(3) . . ?
N1 C1 C2 119.7(3) . . ?
N1 C1 C6 120.2(4) . . ?
C2 C1 C6 120.0(4) . . ?
C3 C2 C1 119.4(4) . . ?
C2 C3 C4 121.0(4) . . ?
C3 C4 C5 119.9(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C1 119.5(4) . . ?
N2 C7 C15 117.9(4) . . ?
N2 C7 C8 112.8(3) . . ?
C15 C7 C8 102.8(3) . . ?
O4 C8 C9 108.1(3) . . ?
O4 C8 C7 111.1(3) . . ?
C9 C8 C7 102.5(3) . . ?
C10 C9 C8 104.5(3) . . ?
C15 C10 C11 119.5(4) . . ?
C15 C10 C9 110.8(4) . . ?
C11 C10 C9 129.6(4) . . ?
C12 C11 C10 118.8(4) . . ?
C11 C12 C13 120.9(4) . . ?
C12 C13 C14 121.0(5) . . ?
C15 C14 C13 118.2(5) . . ?
C14 C15 C10 121.5(4) . . ?
C14 C15 C7 129.1(4) . . ?
C10 C15 C7 108.7(4) . . ?
N2 C16 C17 126.7(4) . . ?
C18 C17 C22 119.0(4) . . ?
C18 C17 C16 118.3(4) . . ?
C22 C17 C16 122.7(4) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 120.9(5) . . ?
C20 C21 C22 121.5(7) . . ?
O1 C22 C21 120.3(5) . . ?
O1 C22 C17 121.7(3) . . ?
C21 C22 C17 118.0(5) . . ?
N3 C23 C24 126.6(4) . . ?
C25 C24 C29 118.8(4) . . ?
C25 C24 C23 116.0(4) . . ?
C29 C24 C23 125.2(4) . . ?
C26 C25 C24 122.9(4) . . ?
C25 C26 C27 118.2(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 122.8(4) . . ?
O2 C29 C28 117.8(3) . . ?
O2 C29 C24 125.9(4) . . ?
C28 C29 C24 116.3(4) . . ?
N3 C30 C38 112.7(3) . . ?
N3 C30 C31 109.5(3) . . ?
C38 C30 C31 103.0(3) . . ?
O3 C31 C32 109.1(3) . . ?
O3 C31 C30 111.1(3) . . ?
C32 C31 C30 103.6(3) . . ?
C33 C32 C31 103.4(3) . . ?
C34 C33 C38 120.2(4) . . ?
C34 C33 C32 129.8(4) . . ?
C38 C33 C32 110.0(4) . . ?
C33 C34 C35 119.6(4) . . ?
C36 C35 C34 120.2(4) . . ?
C35 C36 C37 121.0(4) . . ?
C38 C37 C36 117.9(4) . . ?
C37 C38 C33 121.1(4) . . ?
C37 C38 C30 129.6(4) . . ?
C33 C38 C30 109.3(4) . . ?
O1S C1S C2S 111.3(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 N1 1.732(3) . ?
Re1 O3 2.031(3) . ?
Re1 O1 2.030(3) . ?
Re1 N3 2.051(3) . ?
Re1 O2 2.053(3) . ?
Re1 N2 2.098(4) . ?
N1 C1 1.389(5) . ?
N2 C16 1.305(5) . ?
N2 C7 1.473(5) . ?
N3 C23 1.278(5) . ?
N3 C30 1.481(5) . ?
O1 C22 1.324(4) . ?
O2 C29 1.324(4) . ?
O3 C31 1.427(5) . ?
O4 C8 1.416(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.373(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.395(6) . ?
C5 C6 1.383(6) . ?
C7 C15 1.525(6) . ?
C7 C8 1.563(6) . ?
C8 C9 1.536(5) . ?
C9 C10 1.504(6) . ?
C10 C15 1.389(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.375(7) . ?
C13 C14 1.385(6) . ?
C14 C15 1.371(6) . ?
C16 C17 1.428(5) . ?
C17 C18 1.412(5) . ?
C17 C22 1.412(5) . ?
C18 C19 1.376(5) . ?
C19 C20 1.371(6) . ?
C20 C21 1.383(7) . ?
C21 C22 1.390(5) . ?
C23 C24 1.444(6) . ?
C24 C25 1.409(6) . ?
C24 C29 1.437(5) . ?
C25 C26 1.358(6) . ?
C26 C27 1.398(6) . ?
C27 C28 1.364(5) . ?
C28 C29 1.407(5) . ?
C30 C38 1.512(6) . ?
C30 C31 1.543(5) . ?
C31 C32 1.525(5) . ?
C32 C33 1.516(6) . ?
C33 C34 1.376(6) . ?
C33 C38 1.394(6) . ?
C34 C35 1.387(6) . ?
C35 C36 1.382(6) . ?
C36 C37 1.398(6) . ?
C37 C38 1.386(5) . ?
O1S C1S 1.413(6) . ?
C1S C2S 1.533(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Re1 N1 C1 20(2) . . . . ?
O1 Re1 N1 C1 45(6) . . . . ?
N3 Re1 N1 C1 102(2) . . . . ?
O2 Re1 N1 C1 -163(2) . . . . ?
N2 Re1 N1 C1 -76(2) . . . . ?
N1 Re1 N2 C16 160.5(3) . . . . ?
O3 Re1 N2 C16 64.3(3) . . . . ?
O1 Re1 N2 C16 -16.8(3) . . . . ?
N3 Re1 N2 C16 -12.8(8) . . . . ?
O2 Re1 N2 C16 -102.0(3) . . . . ?
N1 Re1 N2 C7 -18.6(3) . . . . ?
O3 Re1 N2 C7 -114.7(3) . . . . ?
O1 Re1 N2 C7 164.1(3) . . . . ?
N3 Re1 N2 C7 168.1(4) . . . . ?
O2 Re1 N2 C7 78.9(3) . . . . ?
N1 Re1 N3 C23 104.9(3) . . . . ?
O3 Re1 N3 C23 -160.7(3) . . . . ?
O1 Re1 N3 C23 -77.8(3) . . . . ?
O2 Re1 N3 C23 6.4(3) . . . . ?
N2 Re1 N3 C23 -81.8(6) . . . . ?
N1 Re1 N3 C30 -87.9(3) . . . . ?
O3 Re1 N3 C30 6.5(3) . . . . ?
O1 Re1 N3 C30 89.4(3) . . . . ?
O2 Re1 N3 C30 173.6(3) . . . . ?
N2 Re1 N3 C30 85.4(6) . . . . ?
N1 Re1 O1 C22 -86(4) . . . . ?
O3 Re1 O1 C22 -60.5(3) . . . . ?
N3 Re1 O1 C22 -143.8(3) . . . . ?
O2 Re1 O1 C22 122.0(3) . . . . ?
N2 Re1 O1 C22 35.1(3) . . . . ?
N1 Re1 O2 C29 -92.1(3) . . . . ?
O3 Re1 O2 C29 75.8(6) . . . . ?
O1 Re1 O2 C29 86.4(3) . . . . ?
N3 Re1 O2 C29 7.1(3) . . . . ?
N2 Re1 O2 C29 171.3(3) . . . . ?
N1 Re1 O3 C31 112.0(3) . . . . ?
O1 Re1 O3 C31 -66.7(2) . . . . ?
N3 Re1 O3 C31 13.9(2) . . . . ?
O2 Re1 O3 C31 -56.0(6) . . . . ?
N2 Re1 O3 C31 -150.5(2) . . . . ?
Re1 N1 C1 C2 -45(3) . . . . ?
Re1 N1 C1 C6 133(2) . . . . ?
N1 C1 C2 C3 176.7(4) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
N1 C1 C6 C5 -176.0(4) . . . . ?
C2 C1 C6 C5 1.3(6) . . . . ?
C16 N2 C7 C15 37.3(5) . . . . ?
Re1 N2 C7 C15 -143.5(3) . . . . ?
C16 N2 C7 C8 -82.4(4) . . . . ?
Re1 N2 C7 C8 96.8(3) . . . . ?
N2 C7 C8 O4 44.8(4) . . . . ?
C15 C7 C8 O4 -83.3(4) . . . . ?
N2 C7 C8 C9 160.0(3) . . . . ?
C15 C7 C8 C9 32.0(4) . . . . ?
O4 C8 C9 C10 88.7(4) . . . . ?
C7 C8 C9 C10 -28.6(4) . . . . ?
C8 C9 C10 C15 14.7(4) . . . . ?
C8 C9 C10 C11 -168.7(4) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 -176.4(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C15 -0.8(7) . . . . ?
C13 C14 C15 C10 -0.4(7) . . . . ?
C13 C14 C15 C7 169.2(4) . . . . ?
C11 C10 C15 C14 0.9(6) . . . . ?
C9 C10 C15 C14 177.8(4) . . . . ?
C11 C10 C15 C7 -170.6(4) . . . . ?
C9 C10 C15 C7 6.4(5) . . . . ?
N2 C7 C15 C14 40.2(6) . . . . ?
C8 C7 C15 C14 165.0(4) . . . . ?
N2 C7 C15 C10 -149.1(4) . . . . ?
C8 C7 C15 C10 -24.3(4) . . . . ?
C7 N2 C16 C17 177.7(4) . . . . ?
Re1 N2 C16 C17 -1.4(6) . . . . ?
N2 C16 C17 C18 -167.8(4) . . . . ?
N2 C16 C17 C22 13.8(7) . . . . ?
C22 C17 C18 C19 -2.5(6) . . . . ?
C16 C17 C18 C19 179.1(4) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
Re1 O1 C22 C21 148.5(3) . . . . ?
Re1 O1 C22 C17 -34.6(6) . . . . ?
C20 C21 C22 O1 175.5(4) . . . . ?
C20 C21 C22 C17 -1.4(6) . . . . ?
C18 C17 C22 O1 -174.1(4) . . . . ?
C16 C17 C22 O1 4.3(6) . . . . ?
C18 C17 C22 C21 2.9(6) . . . . ?
C16 C17 C22 C21 -178.8(4) . . . . ?
C30 N3 C23 C24 178.4(4) . . . . ?
Re1 N3 C23 C24 -15.4(6) . . . . ?
N3 C23 C24 C25 -170.3(4) . . . . ?
N3 C23 C24 C29 10.9(7) . . . . ?
C29 C24 C25 C26 -4.1(7) . . . . ?
C23 C24 C25 C26 176.9(4) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C26 C27 C28 3.0(6) . . . . ?
C26 C27 C28 C29 -2.6(6) . . . . ?
Re1 O2 C29 C28 169.2(3) . . . . ?
Re1 O2 C29 C24 -13.2(5) . . . . ?
C27 C28 C29 O2 176.7(4) . . . . ?
C27 C28 C29 C24 -1.1(6) . . . . ?
C25 C24 C29 O2 -173.3(4) . . . . ?
C23 C24 C29 O2 5.5(7) . . . . ?
C25 C24 C29 C28 4.3(6) . . . . ?
C23 C24 C29 C28 -176.8(4) . . . . ?
C23 N3 C30 C38 -102.1(4) . . . . ?
Re1 N3 C30 C38 90.3(3) . . . . ?
C23 N3 C30 C31 143.9(4) . . . . ?
Re1 N3 C30 C31 -23.6(4) . . . . ?
Re1 O3 C31 C32 -144.2(3) . . . . ?
Re1 O3 C31 C30 -30.6(4) . . . . ?
N3 C30 C31 O3 34.8(4) . . . . ?
C38 C30 C31 O3 -85.3(4) . . . . ?
N3 C30 C31 C32 151.8(3) . . . . ?
C38 C30 C31 C32 31.7(4) . . . . ?
O3 C31 C32 C33 88.1(4) . . . . ?
C30 C31 C32 C33 -30.3(4) . . . . ?
C31 C32 C33 C34 -160.3(4) . . . . ?
C31 C32 C33 C38 17.9(5) . . . . ?
C38 C33 C34 C35 -1.3(7) . . . . ?
C32 C33 C34 C35 176.7(4) . . . . ?
C33 C34 C35 C36 0.0(7) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 C33 -1.1(6) . . . . ?
C36 C37 C38 C30 -179.9(4) . . . . ?
C34 C33 C38 C37 1.8(6) . . . . ?
C32 C33 C38 C37 -176.5(4) . . . . ?
C34 C33 C38 C30 -179.1(4) . . . . ?
C32 C33 C38 C30 2.5(5) . . . . ?
N3 C30 C38 C37 39.5(6) . . . . ?
C31 C30 C38 C37 157.3(4) . . . . ?
N3 C30 C38 C33 -139.5(4) . . . . ?
C31 C30 C38 C33 -21.6(4) . . . . ?
