#------------------------------------------------------------------------------
#$Date: 2021-09-24 02:14:43 +0300 (Fri, 24 Sep 2021) $
#$Revision: 269279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708407.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_7708407
loop_
_publ_author_name
'Gupta, Deepak'
'Singh, Bholey'
'Pani, Balaram'
_publ_section_title
;
 Multiple Phenyl Rings appended Re-based Complexes for Strong Visible
 Light Absorption and DNA Binding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02216D
_journal_year                    2021
_chemical_formula_moiety         'C33 H27 N O5 P Re'
_chemical_formula_sum            'C33 H27 N O5 P Re'
_chemical_formula_weight         734.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-12-08 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.943(4)
_cell_angle_beta                 101.642(4)
_cell_angle_gamma                106.626(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1180(6)
_cell_length_b                   10.6093(6)
_cell_length_c                   15.8454(7)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5740
_cell_measurement_theta_min      3.6030
_cell_volume                     1522.66(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   54.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   24.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   81.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   77.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   78.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   29.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -57.0000    0.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120566000
_diffrn_orient_matrix_UB_12      -0.0206119000
_diffrn_orient_matrix_UB_13      -0.0474993000
_diffrn_orient_matrix_UB_21      -0.0287312000
_diffrn_orient_matrix_UB_22      0.0529391000
_diffrn_orient_matrix_UB_23      -0.0032909000
_diffrn_orient_matrix_UB_31      0.0696698000
_diffrn_orient_matrix_UB_32      0.0460771000
_diffrn_orient_matrix_UB_33      0.0053679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.2314
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5061
_reflns_number_total             5780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02216d2.cif
_cod_data_source_block           dp6-42
_cod_original_cell_volume        1522.66(15)
_cod_database_code               7708407
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C40 H15 N2 O10 P2 Re2'
_chemical_oxdiff_usercomment     '24 JUNE 2015'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   1.0000
_shelx_estimated_absorpt_t_min   0.2137
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.74615(2) 0.81544(2) 0.72679(2) 0.03642(7) Uani 1 1 d . . . . .
P002 P 0.63687(11) 0.57840(11) 0.83808(7) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.7001(3) 0.6277(3) 0.76801(19) 0.0454(7) Uani 1 1 d . . . . .
O2 O 0.5302(3) 0.7064(3) 0.64771(17) 0.0403(7) Uani 1 1 d . . . . .
O3 O 0.6805(4) 0.9986(3) 0.8804(2) 0.0747(11) Uani 1 1 d . . . . .
O4 O 1.0661(3) 0.9333(4) 0.8296(3) 0.0756(11) Uani 1 1 d . . . . .
O5 O 0.8089(5) 1.0767(4) 0.6689(3) 0.0853(12) Uani 1 1 d . . . . .
N1 N 0.2400(3) 0.3165(3) 0.3940(2) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.1102(4) 0.2962(4) 0.4212(2) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.0933(4) 0.2263(4) 0.4853(3) 0.0410(10) Uani 1 1 d . . . . .
C3 C -0.0388(5) 0.1963(4) 0.5050(3) 0.0478(11) Uani 1 1 d . . . . .
H3 H -0.051928 0.150989 0.548187 0.057 Uiso 1 1 calc R . . . .
C4 C -0.2943(5) 0.1900(5) 0.4838(3) 0.0605(13) Uani 1 1 d . . . . .
H4A H -0.359088 0.222238 0.448748 0.091 Uiso 1 1 calc R . . . .
H4B H -0.334081 0.091434 0.468844 0.091 Uiso 1 1 calc R . . . .
H4C H -0.280517 0.230623 0.546907 0.091 Uiso 1 1 calc R . . . .
C5 C -0.1499(4) 0.2309(4) 0.4629(3) 0.0424(10) Uani 1 1 d . . . . .
C6 C -0.1258(4) 0.3054(4) 0.4031(3) 0.0393(10) Uani 1 1 d . . . . .
H6 H -0.198944 0.332852 0.376298 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0035(4) 0.3411(4) 0.3814(3) 0.0360(9) Uani 1 1 d . . . . .
C8 C 0.0324(4) 0.4305(5) 0.3210(3) 0.0488(11) Uani 1 1 d . . . . .
H8A H 0.127087 0.443245 0.314236 0.073 Uiso 1 1 calc R . . . .
H8B H -0.037454 0.386898 0.262825 0.073 Uiso 1 1 calc R . . . .
H8C H 0.025925 0.518557 0.347306 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2098(5) 0.1851(5) 0.5340(3) 0.0582(13) Uani 1 1 d . . . . .
H9A H 0.175591 0.138375 0.574900 0.087 Uiso 1 1 calc R . . . .
H9B H 0.235922 0.124567 0.490896 0.087 Uiso 1 1 calc R . . . .
H9C H 0.292438 0.265892 0.567302 0.087 Uiso 1 1 calc R . . . .
C10 C 0.3765(4) 0.5098(4) 0.5289(3) 0.0385(10) Uani 1 1 d . . . . .
C11 C 0.3611(4) 0.4088(4) 0.4491(3) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.5087(4) 0.6021(4) 0.5786(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.7047(4) 0.9259(4) 0.8244(3) 0.0467(11) Uani 1 1 d . . . . .
C14 C 0.9447(5) 0.8889(5) 0.7923(3) 0.0496(11) Uani 1 1 d . . . . .
C15 C 0.7824(5) 0.9737(5) 0.6875(3) 0.0540(12) Uani 1 1 d . . . . .
C16 C 0.7749(4) 0.5985(4) 0.9362(3) 0.0462(11) Uani 1 1 d . . . . .
C17 C 0.7594(5) 0.5093(6) 0.9870(3) 0.0665(15) Uani 1 1 d . . . . .
H17 H 0.677514 0.430542 0.967759 0.080 Uiso 1 1 calc R . . . .
C18 C 0.8626(6) 0.5339(7) 1.0661(4) 0.0831(18) Uani 1 1 d . . . . .
H18 H 0.849067 0.472272 1.099744 0.100 Uiso 1 1 calc R . . . .
C19 C 0.9823(7) 0.6458(8) 1.0948(4) 0.0898(19) Uani 1 1 d . . . . .
H19 H 1.051943 0.661883 1.148145 0.108 Uiso 1 1 calc R . . . .
C20 C 1.0010(7) 0.7350(7) 1.0457(5) 0.117(3) Uani 1 1 d . . . . .
H20 H 1.083757 0.812979 1.065778 0.140 Uiso 1 1 calc R . . . .
C21 C 0.5259(4) 0.6706(4) 0.8770(3) 0.0403(10) Uani 1 1 d . . . . .
C22 C 0.5311(4) 0.3980(4) 0.7935(3) 0.0423(10) Uani 1 1 d . . . . .
C23 C 0.5504(5) 0.7375(4) 0.9677(3) 0.0508(12) Uani 1 1 d . . . . .
H23 H 0.623393 0.731019 1.010854 0.061 Uiso 1 1 calc R . . . .
C24 C 0.4160(4) 0.6816(5) 0.8148(3) 0.0486(11) Uani 1 1 d . . . . .
H24 H 0.396434 0.635678 0.753909 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3349(5) 0.7591(5) 0.8411(3) 0.0543(12) Uani 1 1 d . . . . .
H25 H 0.263173 0.767477 0.798011 0.065 Uiso 1 1 calc R . . . .
C26 C 0.3604(5) 0.8241(5) 0.9313(3) 0.0582(13) Uani 1 1 d . . . . .
H26 H 0.304565 0.875079 0.949411 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4679(6) 0.8136(5) 0.9944(3) 0.0584(13) Uani 1 1 d . . . . .
H27 H 0.485364 0.857877 1.055391 0.070 Uiso 1 1 calc R . . . .
C28 C 0.4035(5) 0.3441(5) 0.8128(3) 0.0585(13) Uani 1 1 d . . . . .
H28 H 0.367324 0.402260 0.846799 0.070 Uiso 1 1 calc R . . . .
C29 C 0.5816(5) 0.3102(5) 0.7422(4) 0.0686(15) Uani 1 1 d . . . . .
H29 H 0.666768 0.345457 0.728038 0.082 Uiso 1 1 calc R . . . .
C30 C 0.8985(6) 0.7121(6) 0.9659(4) 0.089(2) Uani 1 1 d . . . . .
H30 H 0.913610 0.773795 0.932383 0.107 Uiso 1 1 calc R . . . .
C31 C 0.3291(6) 0.2028(5) 0.7816(3) 0.0764(17) Uani 1 1 d . . . . .
H31 H 0.242932 0.166673 0.794513 0.092 Uiso 1 1 calc R . . . .
C32 C 0.3818(7) 0.1170(5) 0.7322(4) 0.0786(18) Uani 1 1 d . . . . .
H32 H 0.332664 0.022348 0.712434 0.094 Uiso 1 1 calc R . . . .
C33 C 0.5068(6) 0.1701(6) 0.7117(4) 0.0818(18) Uani 1 1 d . . . . .
H33 H 0.541690 0.111575 0.676898 0.098 Uiso 1 1 calc R . . . .
H10 H 0.295(4) 0.517(3) 0.546(2) 0.028(9) Uiso 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'
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'
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
O2 Re01 O1 78.99(11) . . ?
O2 Re01 N1 74.96(10) . 2_666 ?
N1 Re01 O1 83.71(11) 2_666 . ?
C13 Re01 O1 96.75(15) . . ?
C13 Re01 O2 96.78(14) . . ?
C13 Re01 N1 171.51(15) . 2_666 ?
C14 Re01 O1 95.27(16) . . ?
C14 Re01 O2 171.73(15) . . ?
C14 Re01 N1 98.64(15) . 2_666 ?
C14 Re01 C13 89.77(18) . . ?
C15 Re01 O1 178.16(15) . . ?
C15 Re01 O2 99.58(17) . . ?
C15 Re01 N1 94.81(16) . 2_666 ?
C15 Re01 C13 84.54(18) . . ?
C15 Re01 C14 86.0(2) . . ?
O1 P002 C16 111.39(19) . . ?
O1 P002 C21 113.08(18) . . ?
O1 P002 C22 110.15(18) . . ?
C16 P002 C21 106.5(2) . . ?
C16 P002 C22 106.9(2) . . ?
C22 P002 C21 108.57(19) . . ?
P002 O1 Re01 136.51(17) . . ?
C12 O2 Re01 116.5(2) . . ?
C1 N1 Re01 123.2(2) . 2_666 ?
C11 N1 Re01 116.8(2) . 2_666 ?
C11 N1 C1 119.5(3) . . ?
C2 C1 N1 117.8(3) . . ?
C7 C1 N1 120.2(3) . . ?
C7 C1 C2 121.9(3) . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 C9 123.2(3) . . ?
C3 C2 C9 119.6(4) . . ?
C2 C3 H3 118.7 . . ?
C5 C3 C2 122.6(4) . . ?
C5 C3 H3 118.7 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C3 C5 C4 120.5(4) . . ?
C3 C5 C6 118.0(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C1 C7 C8 120.3(3) . . ?
C6 C7 C1 117.5(4) . . ?
C6 C7 C8 122.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 120(2) . . ?
C12 C10 C11 120.2(3) . . ?
C12 C10 H10 120(2) . . ?
N1 C11 C10 126.4(3) . . ?
N1 C11 C12 113.5(3) . 2_666 ?
C10 C11 C12 120.1(3) . 2_666 ?
O2 C12 C10 123.9(3) . . ?
O2 C12 C11 116.4(3) . 2_666 ?
C10 C12 C11 119.6(3) . 2_666 ?
O3 C13 Re01 175.8(4) . . ?
O4 C14 Re01 178.0(4) . . ?
O5 C15 Re01 175.6(4) . . ?
C17 C16 P002 122.8(3) . . ?
C17 C16 C30 117.6(5) . . ?
C30 C16 P002 119.5(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C30 121.0(6) . . ?
C30 C20 H20 119.5 . . ?
C23 C21 P002 122.5(4) . . ?
C24 C21 P002 119.4(3) . . ?
C24 C21 C23 118.0(4) . . ?
C28 C22 P002 121.7(3) . . ?
C29 C22 P002 119.3(3) . . ?
C29 C22 C28 119.0(4) . . ?
C21 C23 H23 119.6 . . ?
C27 C23 C21 120.8(5) . . ?
C27 C23 H23 119.6 . . ?
C21 C24 H24 119.3 . . ?
C25 C24 C21 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C23 C27 H27 120.0 . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C28 H28 120.0 . . ?
C22 C28 C31 120.0(5) . . ?
C31 C28 H28 120.0 . . ?
C22 C29 H29 119.8 . . ?
C22 C29 C33 120.5(5) . . ?
C33 C29 H29 119.8 . . ?
C16 C30 C20 120.2(5) . . ?
C16 C30 H30 119.9 . . ?
C20 C30 H30 119.9 . . ?
C28 C31 H31 119.9 . . ?
C32 C31 C28 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C29 C33 H33 119.8 . . ?
C32 C33 C29 120.3(5) . . ?
C32 C33 H33 119.8 . . ?
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
Re01 O1 2.187(3) . ?
Re01 O2 2.117(3) . ?
Re01 N1 2.159(3) 2_666 ?
Re01 C13 1.916(4) . ?
Re01 C14 1.902(5) . ?
Re01 C15 1.884(5) . ?
P002 O1 1.507(3) . ?
P002 C16 1.793(5) . ?
P002 C21 1.799(4) . ?
P002 C22 1.795(4) . ?
O2 C12 1.302(4) . ?
O3 C13 1.154(5) . ?
O4 C14 1.154(5) . ?
O5 C15 1.166(5) . ?
N1 C1 1.438(4) . ?
N1 C11 1.312(5) . ?
C1 C2 1.396(5) . ?
C1 C7 1.393(5) . ?
C2 C3 1.397(5) . ?
C2 C9 1.502(6) . ?
C3 H3 0.9300 . ?
C3 C5 1.374(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.526(5) . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.411(5) . ?
C10 C12 1.360(5) . ?
C10 H10 0.93(3) . ?
C11 C12 1.496(5) 2_666 ?
C16 C17 1.370(6) . ?
C16 C30 1.373(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.350(8) . ?
C20 H20 0.9300 . ?
C20 C30 1.387(8) . ?
C21 C23 1.388(5) . ?
C21 C24 1.380(6) . ?
C22 C28 1.380(6) . ?
C22 C29 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C27 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C31 1.389(6) . ?
C29 H29 0.9300 . ?
C29 C33 1.379(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.361(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(7) . ?
C33 H33 0.9300 . ?
