#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:39:36 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/67/7716730.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_7716730
loop_
_publ_author_name
'Kushwaha, Rajesh'
'Upadhyay, Aarti'
'Saha, Sukanta'
'Yadav, Ashish Kumar'
'Bera, Arpan'
'Dutta, Arnab'
'Banerjee, Samya'
_publ_section_title
;
 Cancer phototherapy by CO releasing terpyridine-based Re(I) tricarbonyl
 complexes via ROS generation and NADH oxidation.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13591
_journal_page_last               13601
_journal_paper_doi               10.1039/d4dt01309c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H19 Cl N3 O3 Re, 0.334[C7H8]'
_chemical_formula_sum            'C34.33 H21.67 Cl N3 O3 Re'
_chemical_formula_weight         745.83
_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   geom
_audit_creation_date             2024-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                89.027(2)
_cell_angle_beta                 82.586(3)
_cell_angle_gamma                79.332(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7233(2)
_cell_length_b                   13.4308(4)
_cell_length_c                   14.3953(5)
_cell_measurement_reflns_used    10771
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0740
_cell_measurement_theta_min      2.6960
_cell_volume                     1455.11(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  76.00   0.50    3.54    --   11.61-148.00  86.00   64
  2  ω     20.00  60.00   0.50    3.54    --   11.61-124.00-108.00   80
  3  ω    -23.00   3.00   0.50    3.54    --  -11.38 -99.00-120.00   52
  4  ω    -23.00  23.00   0.50    3.54    --  -11.38 -99.00 -60.00   92
  5  ω    -79.00  10.00   0.50    3.54    --  -11.38 -57.00  30.00  178
  6  ω    -76.00 -23.00   0.50    3.54    --  -11.38 -77.00-150.00  106
  7  ω    -20.00   6.00   0.50    3.54    --  -11.38 -77.00   0.00   52
  8  ω    -78.00 -28.00   0.50    3.54    --  -11.38 -77.00   0.00  100
  9  ω    -17.00   8.00   0.50    3.54    --  -11.38 -99.00   0.00   50
 10  ω    -75.00 -50.00   0.50    3.54    --  -11.38 -38.00 -90.00   50
 11  ω     -9.00  16.00   0.50    3.54    --  -11.38 -77.00-150.00   50
 12  ω    -61.00   4.00   0.50    3.54    --  -11.38 -38.00-180.00  130
 13  ω    -14.00  22.00   0.50    3.54    --  -11.38 -99.00  90.00   72
 14  ω    -69.00  13.00   0.50    3.54    --  -11.38 -77.00  30.00  164
 15  ω     -6.00  19.00   0.50    3.54    --  -11.38 -99.00-180.00   50
 16  ω    -35.00 -10.00   0.50    3.54    --  -11.38 -38.00 -90.00   50
 17  ω    -16.00  10.00   0.50    3.54    --  -11.38 -99.00 120.00   52
 18  ω    -38.00   0.00   0.50    3.54    --   11.61 -19.00-150.00   76
 19  ω    -28.00  -3.00   0.50    3.54    --   11.61 -19.00  30.00   50
 20  ω     13.00  42.00   0.50    3.54    --   11.61-125.00 150.00   58
 21  ω     12.00  37.00   0.50    3.54    --   11.61-125.00  30.00   50
 22  ω    -60.00 -34.00   0.50    3.54    --   11.61 -19.00  30.00   52
 23  ω    -15.00  19.00   0.50    3.54    --   11.61 -38.00 120.00   68
 24  ω    -50.00 -24.00   0.50    3.54    --   11.61 -38.00 120.00   52
 25  ω    -48.00  28.00   0.50    3.54    --   11.61 -57.00 -90.00  152
 26  ω    -61.00 -30.00   0.50    3.54    --   11.61 -19.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21186
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             729
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3706
_reflns_number_total             5030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01309c2.cif
_cod_data_source_block           re_tp2_auto
_cod_depositor_comments
'Adding full bibliography for 7716730--7716731.cif.'
_cod_database_code               7716730
_shelx_shelxl_version_number     2018/3
_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   0.958
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C22) = Uanis(C21)
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C3(H3), C9(H9), C12(H12), C15(H15), C7(H7), C2(H2), C14(H14),
 C13(H13), C23(H23), C18(H18), C25(H25), C28(H28), C21(H21), C20(H20), C27(H27),
  C19(H19), C26(H26)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Re1 Re 0.37622(4) 0.37663(2) 0.27825(2) 0.05496(16) Uani 1 1 d . . . . .
Cl1 Cl 0.1372(3) 0.50957(17) 0.22989(15) 0.0669(6) Uani 1 1 d . . . . .
N2 N 0.5177(8) 0.5067(5) 0.2652(5) 0.0497(16) Uani 1 1 d . . . . .
N1 N 0.8156(9) 0.3624(5) 0.1785(5) 0.0590(18) Uani 1 1 d . . . . .
N3 N 0.3113(8) 0.4561(5) 0.4116(5) 0.0596(18) Uani 1 1 d . . . . .
O2 O 0.6738(9) 0.2176(5) 0.3408(5) 0.089(2) Uani 1 1 d . . . . .
O3 O 0.4510(10) 0.2969(5) 0.0766(5) 0.097(2) Uani 1 1 d . . . . .
O1 O 0.1336(9) 0.2226(5) 0.3240(5) 0.099(2) Uani 1 1 d . . . . .
C6 C 0.6322(10) 0.5264(6) 0.1905(6) 0.055(2) Uani 1 1 d . . . . .
C5 C 0.7397(10) 0.4423(6) 0.1302(6) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.3432(10) 0.5523(7) 0.4137(6) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.4477(10) 0.5811(6) 0.3269(6) 0.0512(19) Uani 1 1 d . . . . .
C31 C 0.5644(12) 0.2782(6) 0.3175(6) 0.064(2) Uani 1 1 d . . . . .
C4 C 0.7701(13) 0.4480(7) 0.0345(7) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.716467 0.504239 0.003282 0.092 Uiso 1 1 calc R U . . .
C32 C 0.4270(12) 0.3254(7) 0.1531(7) 0.067(3) Uani 1 1 d . . . . .
C1 C 0.9264(12) 0.2907(7) 0.1281(7) 0.072(3) Uani 1 1 d . . . . .
H1 H 0.984291 0.236125 0.159752 0.087 Uiso 1 1 calc R U . . .
C3 C 0.8818(13) 0.3687(8) -0.0150(7) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.901468 0.368854 -0.080141 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4771(11) 0.6790(6) 0.3124(7) 0.066(2) Uani 1 1 d . . . . .
H9 H 0.429025 0.728923 0.357285 0.080 Uiso 1 1 calc R U . . .
C12 C 0.2924(11) 0.6124(7) 0.4916(7) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.315352 0.677935 0.491384 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2283(11) 0.4208(8) 0.4913(7) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.207326 0.354765 0.491289 0.087 Uiso 1 1 calc R U . . .
C7 C 0.6606(11) 0.6246(6) 0.1711(7) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.734862 0.637557 0.117864 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5770(11) 0.7027(6) 0.2320(7) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.9613(13) 0.2911(7) 0.0343(7) 0.079(3) Uani 1 1 d . . . . .
H2 H 1.040399 0.237728 0.003262 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2249(12) 0.2818(7) 0.3048(6) 0.071(3) Uani 1 1 d . . . . .
C14 C 0.1746(11) 0.4772(9) 0.5706(7) 0.075(3) Uani 1 1 d . . . . .
H14 H 0.117579 0.450410 0.623462 0.091 Uiso 1 1 calc R U . . .
C13 C 0.2057(11) 0.5744(9) 0.5715(7) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.169391 0.614513 0.625033 0.096 Uiso 1 1 calc R U . . .
C29 C 0.4784(16) 0.8735(7) 0.1658(7) 0.090(3) Uani 1 1 d . . . . .
C16 C 0.6056(14) 0.8122(6) 0.2151(7) 0.083(3) Uani 1 1 d . . . . .
C17 C 0.7410(17) 0.8445(10) 0.2496(14) 0.170(3) Uani 1 1 d . . . . .
C22 C 0.7515(17) 0.9493(10) 0.2389(15) 0.170(3) Uani 1 1 d . . . . .
C23 C 0.6308(19) 1.0104(9) 0.1958(9) 0.127(5) Uani 1 1 d . . . . .
H23 H 0.641540 1.078188 0.190141 0.153 Uiso 1 1 calc R U . . .
C24 C 0.488(2) 0.9809(8) 0.1578(8) 0.118(4) Uani 1 1 d . . . . .
C18 C 0.8650(16) 0.7828(9) 0.2904(12) 0.170(3) Uani 1 1 d . . . . .
H18 H 0.863049 0.713796 0.291924 0.204 Uiso 1 1 calc R U . . .
C25 C 0.366(3) 1.0449(9) 0.1081(11) 0.169(7) Uani 1 1 d . . . . .
H25 H 0.376969 1.112259 0.098332 0.202 Uiso 1 1 calc R U . . .
C28 C 0.3371(19) 0.8417(8) 0.1267(9) 0.141(6) Uani 1 1 d . . . . .
H28 H 0.323288 0.774447 0.132231 0.169 Uiso 1 1 calc R U . . .
C21 C 0.8848(16) 0.9889(10) 0.2733(13) 0.170(3) Uani 1 1 d . . . . .
H21 H 0.891128 1.057116 0.265550 0.204 Uiso 1 1 calc R U . . .
C20 C 1.0049(16) 0.9267(9) 0.3181(13) 0.170(3) Uani 1 1 d . . . . .
H20 H 1.094305 0.952612 0.341562 0.204 Uiso 1 1 calc R U . . .
C27 C 0.224(3) 0.9072(11) 0.0822(12) 0.214(10) Uani 1 1 d . . . . .
H27 H 0.135454 0.884163 0.055375 0.257 Uiso 1 1 calc R U . . .
C19 C 0.9967(15) 0.8176(9) 0.3307(12) 0.170(3) Uani 1 1 d . . . . .
H19 H 1.075700 0.774814 0.363755 0.204 Uiso 1 1 calc R U . . .
C26 C 0.237(3) 1.0088(11) 0.0751(12) 0.239(12) Uani 1 1 d . . . . .
H26 H 0.152220 1.052999 0.046551 0.287 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
N2 Re1 Cl1 80.40(16) . . ?
N3 Re1 Cl1 83.62(16) . . ?
N3 Re1 N2 73.8(3) . . ?
C31 Re1 Cl1 177.8(2) . . ?
C31 Re1 N2 97.6(3) . . ?
C31 Re1 N3 94.9(3) . . ?
C32 Re1 Cl1 89.8(3) . . ?
C32 Re1 N2 100.4(3) . . ?
C32 Re1 N3 171.8(3) . . ?
C32 Re1 C31 91.5(4) . . ?
C30 Re1 Cl1 93.6(3) . . ?
C30 Re1 N2 169.4(3) . . ?
C30 Re1 N3 97.0(3) . . ?
C30 Re1 C31 88.3(3) . . ?
C30 Re1 C32 88.2(4) . . ?
C6 N2 Re1 125.9(5) . . ?
C10 N2 Re1 113.4(5) . . ?
C10 N2 C6 118.7(7) . . ?
C1 N1 C5 115.9(8) . . ?
C11 N3 Re1 117.1(6) . . ?
C15 N3 Re1 125.3(7) . . ?
C15 N3 C11 117.4(8) . . ?
N2 C6 C5 120.5(7) . . ?
N2 C6 C7 121.3(8) . . ?
C7 C6 C5 118.1(8) . . ?
N1 C5 C6 114.0(7) . . ?
N1 C5 C4 122.6(8) . . ?
C4 C5 C6 123.2(8) . . ?
N3 C11 C10 113.5(8) . . ?
N3 C11 C12 121.9(8) . . ?
C12 C11 C10 124.5(8) . . ?
N2 C10 C11 116.6(7) . . ?
N2 C10 C9 121.8(8) . . ?
C9 C10 C11 121.6(8) . . ?
O2 C31 Re1 178.1(7) . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.9(8) . . ?
C3 C4 H4 120.5 . . ?
O3 C32 Re1 177.1(9) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.6(9) . . ?
C2 C1 H1 117.7 . . ?
C4 C3 H3 121.1 . . ?
C2 C3 C4 117.8(9) . . ?
C2 C3 H3 121.1 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(8) . . ?
C8 C9 H9 119.9 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(9) . . ?
C13 C12 H12 120.3 . . ?
N3 C15 H15 118.4 . . ?
C14 C15 N3 123.2(9) . . ?
C14 C15 H15 118.4 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(8) . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 118.3(7) . . ?
C9 C8 C16 120.0(8) . . ?
C7 C8 C16 121.6(8) . . ?
C1 C2 C3 120.1(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
O1 C30 Re1 177.7(8) . . ?
C15 C14 H14 120.6 . . ?
C15 C14 C13 118.9(9) . . ?
C13 C14 H14 120.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(10) . . ?
C14 C13 H13 120.3 . . ?
C16 C29 C24 117.0(11) . . ?
C16 C29 C28 126.5(9) . . ?
C28 C29 C24 116.5(11) . . ?
C29 C16 C8 115.0(9) . . ?
C17 C16 C8 120.0(10) . . ?
C17 C16 C29 124.9(10) . . ?
C16 C17 C22 117.4(13) . . ?
C18 C17 C16 123.1(12) . . ?
C18 C17 C22 119.5(13) . . ?
C23 C22 C17 119.6(13) . . ?
C23 C22 C21 119.2(14) . . ?
C21 C22 C17 121.1(15) . . ?
C22 C23 H23 117.3 . . ?
C22 C23 C24 125.4(12) . . ?
C24 C23 H23 117.3 . . ?
C23 C24 C29 115.5(12) . . ?
C25 C24 C29 119.4(13) . . ?
C25 C24 C23 124.9(13) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.6(13) . . ?
C19 C18 H18 118.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(13) . . ?
C26 C25 H25 120.1 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(11) . . ?
C27 C28 H28 119.5 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(13) . . ?
C20 C21 H21 120.6 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(12) . . ?
C19 C20 H20 119.4 . . ?
C28 C27 H27 119.3 . . ?
C28 C27 C26 121.3(14) . . ?
C26 C27 H27 119.3 . . ?
C18 C19 C20 116.5(13) . . ?
C18 C19 H19 121.8 . . ?
C20 C19 H19 121.8 . . ?
C25 C26 C27 121.8(15) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
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 Cl1 2.480(2) . ?
Re1 N2 2.219(6) . ?
Re1 N3 2.167(7) . ?
Re1 C31 1.912(10) . ?
Re1 C32 1.906(11) . ?
Re1 C30 1.885(9) . ?
N2 C6 1.356(10) . ?
N2 C10 1.336(9) . ?
N1 C5 1.352(9) . ?
N1 C1 1.321(10) . ?
N3 C11 1.362(10) . ?
N3 C15 1.362(10) . ?
O2 C31 1.139(9) . ?
O3 C32 1.153(10) . ?
O1 C30 1.165(9) . ?
C6 C5 1.490(11) . ?
C6 C7 1.395(10) . ?
C5 C4 1.371(11) . ?
C11 C10 1.483(10) . ?
C11 C12 1.365(11) . ?
C10 C9 1.384(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.342(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.348(12) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(12) . ?
C15 H15 0.9300 . ?
C15 C14 1.357(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(12) . ?
C8 C16 1.538(11) . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.371(13) . ?
C13 H13 0.9300 . ?
C29 C16 1.416(13) . ?
C29 C24 1.459(13) . ?
C29 C28 1.425(14) . ?
C16 C17 1.356(15) . ?
C17 C22 1.429(17) . ?
C17 C18 1.336(18) . ?
C22 C23 1.333(17) . ?
C22 C21 1.390(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.416(16) . ?
C24 C25 1.407(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.33(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.337(14) . ?
C21 H21 0.9300 . ?
C21 C20 1.351(19) . ?
C20 H20 0.9300 . ?
C20 C19 1.485(16) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(18) . ?
C19 H19 0.9300 . ?
C26 H26 0.9300 . ?
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
Re1 N2 C6 C5 -29.2(9) . . . . ?
Re1 N2 C6 C7 154.6(6) . . . . ?
Re1 N2 C10 C11 23.5(8) . . . . ?
Re1 N2 C10 C9 -159.1(6) . . . . ?
Re1 N3 C11 C10 -10.2(8) . . . . ?
Re1 N3 C11 C12 173.9(5) . . . . ?
Re1 N3 C15 C14 -173.3(6) . . . . ?
N2 C6 C5 N1 -45.1(9) . . . . ?
N2 C6 C5 C4 139.5(8) . . . . ?
N2 C6 C7 C8 3.3(12) . . . . ?
N2 C10 C9 C8 1.5(12) . . . . ?
N1 C5 C4 C3 0.5(12) . . . . ?
N1 C1 C2 C3 0.4(15) . . . . ?
N3 C11 C10 N2 -9.4(9) . . . . ?
N3 C11 C10 C9 173.2(7) . . . . ?
N3 C11 C12 C13 0.2(11) . . . . ?
N3 C15 C14 C13 -0.4(13) . . . . ?
C6 N2 C10 C11 -171.9(6) . . . . ?
C6 N2 C10 C9 5.6(11) . . . . ?
C6 C5 C4 C3 175.5(8) . . . . ?
C6 C7 C8 C9 3.8(12) . . . . ?
C6 C7 C8 C16 179.0(8) . . . . ?
C5 N1 C1 C2 -2.6(13) . . . . ?
C5 C6 C7 C8 -173.0(8) . . . . ?
C5 C4 C3 C2 -2.7(13) . . . . ?
C11 N3 C15 C14 1.1(11) . . . . ?
C11 C10 C9 C8 178.9(7) . . . . ?
C11 C12 C13 C14 0.5(13) . . . . ?
C10 N2 C6 C5 168.3(7) . . . . ?
C10 N2 C6 C7 -8.0(11) . . . . ?
C10 C11 C12 C13 -175.3(7) . . . . ?
C10 C9 C8 C7 -6.2(12) . . . . ?
C10 C9 C8 C16 178.5(8) . . . . ?
C4 C3 C2 C1 2.3(14) . . . . ?
C1 N1 C5 C6 -173.4(7) . . . . ?
C1 N1 C5 C4 2.0(11) . . . . ?
C9 C8 C16 C29 -91.1(11) . . . . ?
C9 C8 C16 C17 86.5(14) . . . . ?
C12 C11 C10 N2 166.4(7) . . . . ?
C12 C11 C10 C9 -11.0(11) . . . . ?
C15 N3 C11 C10 175.0(6) . . . . ?
C15 N3 C11 C12 -0.9(10) . . . . ?
C15 C14 C13 C12 -0.4(13) . . . . ?
C7 C6 C5 N1 131.2(7) . . . . ?
C7 C6 C5 C4 -44.2(11) . . . . ?
C7 C8 C16 C29 93.8(11) . . . . ?
C7 C8 C16 C17 -88.6(14) . . . . ?
C8 C16 C17 C22 -174.6(13) . . . . ?
C8 C16 C17 C18 7(2) . . . . ?
C29 C16 C17 C22 3(2) . . . . ?
C29 C16 C17 C18 -175.6(14) . . . . ?
C29 C24 C25 C26 5(3) . . . . ?
C29 C28 C27 C26 -2(3) . . . . ?
C16 C29 C24 C23 3.7(16) . . . . ?
C16 C29 C24 C25 178.8(12) . . . . ?
C16 C29 C28 C27 179.5(14) . . . . ?
C16 C17 C22 C23 0(3) . . . . ?
C16 C17 C22 C21 179.2(15) . . . . ?
C16 C17 C18 C19 -176.0(16) . . . . ?
C17 C22 C23 C24 0(3) . . . . ?
C17 C22 C21 C20 0(3) . . . . ?
C17 C18 C19 C20 -6(3) . . . . ?
C22 C17 C18 C19 6(3) . . . . ?
C22 C23 C24 C29 -2(2) . . . . ?
C22 C23 C24 C25 -176.5(16) . . . . ?
C22 C21 C20 C19 0(3) . . . . ?
C23 C22 C21 C20 179.0(16) . . . . ?
C23 C24 C25 C26 179.7(17) . . . . ?
C24 C29 C16 C8 172.9(9) . . . . ?
C24 C29 C16 C17 -4.5(18) . . . . ?
C24 C29 C28 C27 2(2) . . . . ?
C24 C25 C26 C27 -5(3) . . . . ?
C18 C17 C22 C23 178.1(16) . . . . ?
C18 C17 C22 C21 -2(3) . . . . ?
C28 C29 C16 C8 -4.1(16) . . . . ?
C28 C29 C16 C17 178.5(14) . . . . ?
C28 C29 C24 C23 -179.0(11) . . . . ?
C28 C29 C24 C25 -3.8(19) . . . . ?
C28 C27 C26 C25 3(4) . . . . ?
C21 C22 C23 C24 -179.6(15) . . . . ?
C21 C20 C19 C18 3(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.103 0.000 0.500 176.0 32.9 '0.667 Toluene'
