#------------------------------------------------------------------------------
#$Date: 2022-09-08 02:06:23 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711204.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_7711204
loop_
_publ_author_name
'Szłapa-Kula, Agata'
'Palion-Gazda, Joanna'
'Ledwon, Przemyslaw'
'Erfurt, Karol'
'Machura, Barbara'
_publ_section_title
;
 A fundamental role of the solvent polarity and remote substitution of the
 2-(4-R-phenyl)-1H-imidazo[4,5-f][1,10]phenanthroline framework in
 controlling the ground- and excited-state properties of Re(i)
 chromophores [ReCl(CO)3(R-C6H4-imphen)]
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02439J
_journal_year                    2022
_chemical_formula_moiety         'C34 H21 Cl N5 O3 Re'
_chemical_formula_sum            'C34 H21 Cl N5 O3 Re'
_chemical_formula_weight         769.21
_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
_atom_sites_solution_primary     heavy
_audit_creation_date             2022-03-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.821(4)
_cell_angle_beta                 98.126(4)
_cell_angle_gamma                107.294(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2661(5)
_cell_length_b                   10.9770(5)
_cell_length_c                   15.4545(6)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2700
_cell_measurement_theta_min      4.1520
_cell_volume                     1468.60(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  39.00   1.00   10.53    --    9.90  77.00 120.00   62
  2  ω      1.00  51.00   1.00   10.53    --    9.90 -99.00-180.00   50
  3  ω      1.00  51.00   1.00   10.53    --    9.90 -99.00   0.00   50
  4  ω    -86.00   9.00   1.00   10.53    --  -11.54 -38.00-180.00   95
  5  ω    -96.00  30.00   1.00   10.53    --  -11.54   0.00-120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616476000
_diffrn_orient_matrix_UB_12      0.0051930000
_diffrn_orient_matrix_UB_13      0.0210156000
_diffrn_orient_matrix_UB_21      0.0170218000
_diffrn_orient_matrix_UB_22      0.0655139000
_diffrn_orient_matrix_UB_23      -0.0063786000
_diffrn_orient_matrix_UB_31      -0.0505379000
_diffrn_orient_matrix_UB_32      -0.0192113000
_diffrn_orient_matrix_UB_33      -0.0414448000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5198
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         3.502
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0377
_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)+(0.0142P)²+4.2295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             5198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02439j2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1468.59(12)
_cod_database_code               7711204
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H20 N3 O3 Cl1 Re1'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.894(2)
 0.106(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.718
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 0.67020(3) 0.73796(2) 0.66756(2) 0.03184(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8851(2) 0.93316(15) 0.74128(10) 0.0393(4) Uani 1 1 d . . . . .
O1 O 0.6521(8) 0.6371(5) 0.8443(3) 0.0732(18) Uani 1 1 d . . . . .
O2 O 0.4130(6) 0.8547(5) 0.6914(4) 0.0672(16) Uani 1 1 d . . . . .
O3 O 0.4113(6) 0.4956(5) 0.5769(4) 0.0568(14) Uani 1 1 d . . . . .
N1 N 0.7290(6) 0.8117(5) 0.5482(3) 0.0329(12) Uani 1 1 d . . . . .
N2 N 0.8575(6) 0.6678(5) 0.6417(3) 0.0316(12) Uani 1 1 d . . . . .
N3 N 1.1179(6) 0.8247(5) 0.3579(3) 0.0332(12) Uani 1 1 d . . . . .
H3 H 1.102087 0.870440 0.317817 0.040 Uiso 1 1 calc R U . . .
N4 N 1.2237(6) 0.7031(5) 0.4363(3) 0.0362(12) Uani 1 1 d . . . . .
N5 N 1.6624(7) 0.7840(5) 0.1402(4) 0.0427(14) Uani 1 1 d . . . . .
C1 C 0.6541(8) 0.6746(7) 0.7773(5) 0.0439(17) Uani 1 1 d . . . . .
C2 C 0.5125(8) 0.8116(6) 0.6833(4) 0.0414(16) Uani 1 1 d . . . . .
C3 C 0.5116(8) 0.5873(7) 0.6094(4) 0.0389(16) Uani 1 1 d . . . . .
C4 C 0.6644(8) 0.8865(6) 0.5034(4) 0.0390(16) Uani 1 1 d . . . . .
H4 H 0.580441 0.904546 0.521506 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7175(8) 0.9381(7) 0.4310(4) 0.0423(17) Uani 1 1 d . . . . .
H5 H 0.670004 0.990182 0.402223 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8388(8) 0.9123(6) 0.4025(4) 0.0367(15) Uani 1 1 d . . . . .
H6 H 0.874406 0.946072 0.353834 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9097(7) 0.8348(6) 0.4467(4) 0.0308(14) Uani 1 1 d . . . . .
C8 C 1.0384(7) 0.7980(6) 0.4248(4) 0.0323(14) Uani 1 1 d . . . . .
C9 C 1.1051(7) 0.7233(6) 0.4722(4) 0.0310(14) Uani 1 1 d . . . . .
C10 C 1.0473(7) 0.6755(6) 0.5485(4) 0.0307(14) Uani 1 1 d . . . . .
C11 C 1.1096(8) 0.5994(6) 0.6006(4) 0.0380(15) Uani 1 1 d . . . . .
H11 H 1.193114 0.575752 0.587123 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0457(8) 0.5611(7) 0.6710(4) 0.0400(16) Uani 1 1 d . . . . .
H12 H 1.086365 0.511539 0.706542 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9195(8) 0.5955(6) 0.6904(4) 0.0390(16) Uani 1 1 d . . . . .
H13 H 0.876872 0.567431 0.738636 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9207(7) 0.7081(6) 0.5713(4) 0.0285(13) Uani 1 1 d . . . . .
C15 C 0.8514(7) 0.7863(6) 0.5203(4) 0.0285(13) Uani 1 1 d . . . . .
C16 C 1.2286(7) 0.7643(6) 0.3668(4) 0.0333(14) Uani 1 1 d . . . . .
C17 C 1.3342(7) 0.7658(6) 0.3059(4) 0.0337(14) Uani 1 1 d . . . . .
C18 C 1.3406(8) 0.8387(7) 0.2363(4) 0.0428(16) Uani 1 1 d . . . . .
H18 H 1.273501 0.886526 0.227584 0.051 Uiso 1 1 calc R U . . .
C19 C 1.4446(8) 0.8406(7) 0.1806(4) 0.0431(17) Uani 1 1 d . . . . .
H19 H 1.445730 0.889108 0.134643 0.052 Uiso 1 1 calc R U . . .
C20 C 1.5479(8) 0.7716(6) 0.1916(4) 0.0366(15) Uani 1 1 d . . . . .
C21 C 1.5373(8) 0.6952(6) 0.2587(4) 0.0408(16) Uani 1 1 d . . . . .
H21 H 1.602143 0.645285 0.266581 0.049 Uiso 1 1 calc R U . . .
C22 C 1.4311(8) 0.6929(6) 0.3134(4) 0.0378(15) Uani 1 1 d . . . . .
H22 H 1.425257 0.640000 0.356989 0.045 Uiso 1 1 calc R U . . .
C23 C 1.7148(8) 0.8985(6) 0.1003(4) 0.0397(16) Uani 1 1 d . . . . .
C24 C 1.7471(9) 1.0190(7) 0.1471(4) 0.0449(17) Uani 1 1 d . . . . .
H24 H 1.734824 1.027754 0.205904 0.054 Uiso 1 1 calc R U . . .
C25 C 1.7976(10) 1.1269(8) 0.1081(5) 0.060(2) Uani 1 1 d . . . . .
H25 H 1.815616 1.208324 0.139731 0.072 Uiso 1 1 calc R U . . .
C26 C 1.8217(12) 1.1149(10) 0.0218(6) 0.078(3) Uani 1 1 d . . . . .
H26 H 1.858392 1.187973 -0.004346 0.093 Uiso 1 1 calc R U . . .
C27 C 1.7915(14) 0.9968(10) -0.0236(6) 0.085(3) Uani 1 1 d . . . . .
H27 H 1.807403 0.988697 -0.081741 0.102 Uiso 1 1 calc R U . . .
C28 C 1.7370(11) 0.8866(8) 0.0139(5) 0.060(2) Uani 1 1 d . . . . .
H28 H 1.715688 0.805435 -0.018779 0.072 Uiso 1 1 calc R U . . .
C29 C 1.7323(8) 0.6859(6) 0.1258(4) 0.0371(15) Uani 1 1 d . . . . .
C30 C 1.8895(8) 0.7171(7) 0.1349(5) 0.0462(17) Uani 1 1 d . . . . .
H30 H 1.950827 0.802420 0.153138 0.055 Uiso 1 1 calc R U . . .
C31 C 1.9568(9) 0.6238(8) 0.1174(5) 0.0540(19) Uani 1 1 d . . . . .
H31 H 2.063101 0.646414 0.123047 0.065 Uiso 1 1 calc R U . . .
C32 C 1.8681(11) 0.4978(8) 0.0917(5) 0.062(2) Uani 1 1 d . . . . .
H32 H 1.913766 0.434806 0.079180 0.074 Uiso 1 1 calc R U . . .
C33 C 1.7115(12) 0.4644(8) 0.0844(6) 0.068(2) Uani 1 1 d . . . . .
H33 H 1.651420 0.378335 0.068409 0.082 Uiso 1 1 calc R U . . .
C34 C 1.6424(9) 0.5584(7) 0.1006(5) 0.0522(19) Uani 1 1 d . . . . .
H34 H 1.536080 0.535762 0.094623 0.063 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
N1 Re1 Cl1 83.27(14) . . ?
N1 Re1 N2 75.94(18) . . ?
N2 Re1 Cl1 82.43(14) . . ?
C1 Re1 Cl1 91.1(2) . . ?
C1 Re1 N1 170.3(3) . . ?
C1 Re1 N2 95.5(3) . . ?
C2 Re1 Cl1 95.2(2) . . ?
C2 Re1 N1 99.0(2) . . ?
C2 Re1 N2 174.6(3) . . ?
C2 Re1 C1 89.4(3) . . ?
C3 Re1 Cl1 177.96(19) . . ?
C3 Re1 N1 95.7(2) . . ?
C3 Re1 N2 95.6(2) . . ?
C3 Re1 C1 89.6(3) . . ?
C3 Re1 C2 86.7(3) . . ?
C4 N1 Re1 126.7(4) . . ?
C4 N1 C15 117.5(5) . . ?
C15 N1 Re1 115.6(4) . . ?
C13 N2 Re1 126.4(4) . . ?
C13 N2 C14 118.4(5) . . ?
C14 N2 Re1 115.1(4) . . ?
C8 N3 H3 126.6 . . ?
C8 N3 C16 106.7(5) . . ?
C16 N3 H3 126.6 . . ?
C16 N4 C9 104.9(5) . . ?
C20 N5 C23 120.4(5) . . ?
C20 N5 C29 121.9(6) . . ?
C29 N5 C23 117.7(5) . . ?
O1 C1 Re1 176.6(7) . . ?
O2 C2 Re1 178.4(6) . . ?
O3 C3 Re1 177.0(6) . . ?
N1 C4 H4 118.6 . . ?
N1 C4 C5 122.8(6) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 126.4(6) . . ?
C6 C7 C15 118.0(6) . . ?
C15 C7 C8 115.6(5) . . ?
N3 C8 C7 130.5(5) . . ?
N3 C8 C9 105.8(5) . . ?
C9 C8 C7 123.7(6) . . ?
N4 C9 C8 111.0(5) . . ?
N4 C9 C10 128.2(5) . . ?
C8 C9 C10 120.8(5) . . ?
C11 C10 C9 124.3(6) . . ?
C11 C10 C14 118.5(6) . . ?
C14 C10 C9 117.2(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
N2 C13 C12 122.1(6) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N2 C14 C10 121.8(5) . . ?
N2 C14 C15 117.1(5) . . ?
C10 C14 C15 121.1(5) . . ?
N1 C15 C7 122.3(5) . . ?
N1 C15 C14 116.1(5) . . ?
C7 C15 C14 121.6(5) . . ?
N3 C16 C17 123.7(6) . . ?
N4 C16 N3 111.6(5) . . ?
N4 C16 C17 124.7(6) . . ?
C18 C17 C16 122.2(6) . . ?
C22 C17 C16 120.7(6) . . ?
C22 C17 C18 117.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 N5 120.9(6) . . ?
C19 C20 C21 117.3(6) . . ?
C21 C20 N5 121.7(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 122.4(6) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 N5 121.3(6) . . ?
C24 C23 C28 119.3(7) . . ?
C28 C23 N5 119.4(6) . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(7) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(8) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(8) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 119.4(8) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 N5 120.6(6) . . ?
C30 C29 C34 119.1(6) . . ?
C34 C29 N5 120.2(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(7) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(8) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.7(8) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
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 2.4859(17) . ?
Re1 N1 2.163(5) . ?
Re1 N2 2.166(5) . ?
Re1 C1 1.906(7) . ?
Re1 C2 1.901(7) . ?
Re1 C3 1.893(7) . ?
O1 C1 1.153(8) . ?
O2 C2 1.170(8) . ?
O3 C3 1.156(8) . ?
N1 C4 1.343(8) . ?
N1 C15 1.361(7) . ?
N2 C13 1.339(8) . ?
N2 C14 1.358(8) . ?
N3 H3 0.8600 . ?
N3 C8 1.359(8) . ?
N3 C16 1.375(8) . ?
N4 C9 1.362(8) . ?
N4 C16 1.322(8) . ?
N5 C20 1.396(8) . ?
N5 C23 1.440(9) . ?
N5 C29 1.427(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.358(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(8) . ?
C7 C8 1.439(8) . ?
C7 C15 1.412(8) . ?
C8 C9 1.373(8) . ?
C9 C10 1.446(9) . ?
C10 C11 1.403(8) . ?
C10 C14 1.404(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.355(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.447(8) . ?
C16 C17 1.449(9) . ?
C17 C18 1.403(9) . ?
C17 C22 1.369(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(9) . ?
C20 C21 1.394(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(9) . ?
C23 C28 1.378(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.341(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(10) . ?
C29 C34 1.381(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.367(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(11) . ?
C34 H34 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 N1 C4 C5 174.7(5) . . . . ?
Re1 N1 C15 C7 -176.0(4) . . . . ?
Re1 N1 C15 C14 3.1(7) . . . . ?
Re1 N2 C13 C12 -176.3(5) . . . . ?
Re1 N2 C14 C10 177.2(4) . . . . ?
Re1 N2 C14 C15 -3.0(7) . . . . ?
N1 C4 C5 C6 0.7(11) . . . . ?
N2 C14 C15 N1 0.0(8) . . . . ?
N2 C14 C15 C7 179.0(5) . . . . ?
N3 C8 C9 N4 0.0(7) . . . . ?
N3 C8 C9 C10 -179.3(5) . . . . ?
N3 C16 C17 C18 5.5(10) . . . . ?
N3 C16 C17 C22 -173.3(6) . . . . ?
N4 C9 C10 C11 1.3(10) . . . . ?
N4 C9 C10 C14 -178.8(6) . . . . ?
N4 C16 C17 C18 -176.1(6) . . . . ?
N4 C16 C17 C22 5.1(10) . . . . ?
N5 C20 C21 C22 174.6(6) . . . . ?
N5 C23 C24 C25 179.7(7) . . . . ?
N5 C23 C28 C27 -178.2(8) . . . . ?
N5 C29 C30 C31 -177.1(6) . . . . ?
N5 C29 C34 C33 178.1(7) . . . . ?
C4 N1 C15 C7 -0.5(9) . . . . ?
C4 N1 C15 C14 178.5(5) . . . . ?
C4 C5 C6 C7 -0.5(10) . . . . ?
C5 C6 C7 C8 179.7(6) . . . . ?
C5 C6 C7 C15 -0.2(9) . . . . ?
C6 C7 C8 N3 -1.7(11) . . . . ?
C6 C7 C8 C9 178.7(6) . . . . ?
C6 C7 C15 N1 0.7(9) . . . . ?
C6 C7 C15 C14 -178.3(5) . . . . ?
C7 C8 C9 N4 179.7(6) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 N3 C16 N4 -0.9(7) . . . . ?
C8 N3 C16 C17 177.7(6) . . . . ?
C8 C7 C15 N1 -179.2(5) . . . . ?
C8 C7 C15 C14 1.8(8) . . . . ?
C8 C9 C10 C11 -179.6(6) . . . . ?
C8 C9 C10 C14 0.3(9) . . . . ?
C9 N4 C16 N3 0.8(7) . . . . ?
C9 N4 C16 C17 -177.7(6) . . . . ?
C9 C10 C11 C12 179.6(6) . . . . ?
C9 C10 C14 N2 179.8(5) . . . . ?
C9 C10 C14 C15 0.0(8) . . . . ?
C10 C11 C12 C13 0.7(10) . . . . ?
C10 C14 C15 N1 179.8(5) . . . . ?
C10 C14 C15 C7 -1.2(9) . . . . ?
C11 C10 C14 N2 -0.3(9) . . . . ?
C11 C10 C14 C15 180.0(5) . . . . ?
C11 C12 C13 N2 -0.6(10) . . . . ?
C13 N2 C14 C10 0.4(9) . . . . ?
C13 N2 C14 C15 -179.8(5) . . . . ?
C14 N2 C13 C12 0.1(9) . . . . ?
C14 C10 C11 C12 -0.3(9) . . . . ?
C15 N1 C4 C5 -0.2(9) . . . . ?
C15 C7 C8 N3 178.1(6) . . . . ?
C15 C7 C8 C9 -1.5(9) . . . . ?
C16 N3 C8 C7 -179.1(6) . . . . ?
C16 N3 C8 C9 0.5(7) . . . . ?
C16 N4 C9 C8 -0.5(7) . . . . ?
C16 N4 C9 C10 178.7(6) . . . . ?
C16 C17 C18 C19 178.5(6) . . . . ?
C16 C17 C22 C21 -177.6(6) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C18 C17 C22 C21 3.5(10) . . . . ?
C18 C19 C20 N5 -173.8(7) . . . . ?
C18 C19 C20 C21 3.1(10) . . . . ?
C19 C20 C21 C22 -2.3(10) . . . . ?
C20 N5 C23 C24 45.4(10) . . . . ?
C20 N5 C23 C28 -136.4(7) . . . . ?
C20 N5 C29 C30 -133.4(7) . . . . ?
C20 N5 C29 C34 48.0(9) . . . . ?
C20 C21 C22 C17 -1.1(11) . . . . ?
C22 C17 C18 C19 -2.7(10) . . . . ?
C23 N5 C20 C19 23.6(10) . . . . ?
C23 N5 C20 C21 -153.1(6) . . . . ?
C23 N5 C29 C30 46.1(9) . . . . ?
C23 N5 C29 C34 -132.5(7) . . . . ?
C23 C24 C25 C26 -2.4(13) . . . . ?
C24 C23 C28 C27 -0.1(13) . . . . ?
C24 C25 C26 C27 1.7(15) . . . . ?
C25 C26 C27 C28 -0.2(17) . . . . ?
C26 C27 C28 C23 -0.7(16) . . . . ?
C28 C23 C24 C25 1.6(11) . . . . ?
C29 N5 C20 C19 -156.9(6) . . . . ?
C29 N5 C20 C21 26.4(10) . . . . ?
C29 N5 C23 C24 -134.1(7) . . . . ?
C29 N5 C23 C28 44.1(9) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C30 C29 C34 C33 -0.4(11) . . . . ?
C30 C31 C32 C33 -0.7(12) . . . . ?
C31 C32 C33 C34 1.7(13) . . . . ?
C32 C33 C34 C29 -1.1(13) . . . . ?
C34 C29 C30 C31 1.4(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.894(2)
2 0.106(2)
