#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:47:35 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716617.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_7716617
loop_
_publ_author_name
'Solea, Atena B.'
'Demirci, Gozde'
'Harvey, Freya M.'
'Crochet, Aurelien'
'Zobi, Fabio'
'Mamula Steiner, Olimpia'
_publ_section_title
;
 The role of stereochemistry in the anticancer activity of Re(I)
 tricarbonyl complexes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13743
_journal_page_last               13755
_journal_paper_doi               10.1039/d4dt01643b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C40 H34 Cl2 N4 O6 Re2, 1[C6H14]'
_chemical_formula_sum            'C40 H34 Cl2 N4 O6 Re2'
_chemical_formula_weight         1110.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.679(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.62135(21)
_cell_length_b                   16.6058(5)
_cell_length_c                   14.2479(4)
_cell_measurement_reflns_used    50685
_cell_measurement_temperature    250
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.25
_cell_volume                     2220.88(10)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45516
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         26.657
_diffrn_reflns_theta_min         2.255
_diffrn_source                   'Axo Ag'
_exptl_absorpt_coefficient_mu    3.012
_exptl_absorpt_correction_T_max  0.6099
_exptl_absorpt_correction_T_min  0.2568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 5094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         15275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0319
_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)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.937
_reflns_Friedel_fraction_max     0.713
_reflns_number_gt                12775
_reflns_number_total             15275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01643b2.cif
_cod_data_source_block           ate515-d2-pe
_cod_depositor_comments
'Adding full bibliography for 7716611--7716619.cif.'
_cod_original_cell_volume        2220.87(10)
_cod_database_code               7716617
_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   0.644
_shelx_estimated_absorpt_t_min   0.351
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C12(H12), C31(H31), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C28(H28A,H28B), C15(H15A,H15B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C19(H19), C4(H4), C21(H21), C7(H7), C25(H25), C8(H8), C20(H20),
 C24(H24), C3(H3)
2.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 508Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Formula Unit 
which account for 100 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Re2 Re -0.48785(2) -0.27789(2) -0.36605(2) 0.03087(5) Uani 1 1 d . . . . .
Re1 Re -0.35812(2) -0.54473(2) -0.18914(2) 0.03846(6) Uani 1 1 d . . . . .
Cl2 Cl -0.33993(17) -0.15615(10) -0.32519(13) 0.0472(3) Uani 1 1 d . . . . .
Cl1 Cl -0.2657(2) -0.55209(15) -0.01381(14) 0.0671(5) Uani 1 1 d . . . . .
N3 N -0.4479(5) -0.2935(3) -0.2083(3) 0.0330(10) Uani 1 1 d . . . . .
N1 N -0.1997(5) -0.4495(3) -0.1894(4) 0.0325(10) Uani 1 1 d . . . . .
N4 N -0.6592(5) -0.2064(3) -0.3219(3) 0.0327(9) Uani 1 1 d . . . . .
N2 N -0.1574(4) -0.6119(3) -0.1888(4) 0.0364(10) Uani 1 1 d . . . . .
O4 O -0.2661(5) -0.3933(3) -0.4159(4) 0.0531(12) Uani 1 1 d . . . . .
O2 O -0.4495(5) -0.5460(4) -0.4078(4) 0.0643(13) Uani 1 1 d . . . . .
O3 O -0.6242(5) -0.4474(3) -0.1862(5) 0.0608(15) Uani 1 1 d . . . . .
C1 C -0.2208(5) -0.3681(3) -0.1895(4) 0.0335(11) Uani 1 1 d . . . . .
O00D O -0.5212(6) -0.2410(4) -0.5803(4) 0.0594(13) Uani 1 1 d . . . . .
O5 O -0.7092(6) -0.4119(3) -0.4154(5) 0.0685(16) Uani 1 1 d . . . . .
C40 C -0.5145(6) -0.2535(4) -0.4998(5) 0.0407(13) Uani 1 1 d . . . . .
C37 C -0.5213(7) -0.4808(4) -0.1847(6) 0.0488(17) Uani 1 1 d . . . . .
C18 C -0.3444(5) -0.3386(4) -0.1506(4) 0.0365(11) Uani 1 1 d . . . . .
C2 C -0.1240(6) -0.3138(4) -0.2125(5) 0.0467(15) Uani 1 1 d . . . . .
H2 H -0.141606 -0.258152 -0.211915 0.056 Uiso 1 1 calc R U . . .
C6 C -0.0473(5) -0.5627(3) -0.1999(4) 0.0341(11) Uani 1 1 d . . . . .
C19 C -0.3363(7) -0.3485(5) -0.0540(5) 0.0521(16) Uani 1 1 d . . . . .
H19 H -0.263168 -0.380247 -0.017351 0.063 Uiso 1 1 calc R U . . .
C36 C -0.4149(5) -0.5454(5) -0.3269(5) 0.0449(14) Uani 1 1 d . . . . .
C5 C -0.0747(5) -0.4761(4) -0.2097(5) 0.0363(12) Uani 1 1 d . . . . .
C38 C -0.3432(6) -0.3485(4) -0.3921(5) 0.0380(13) Uani 1 1 d . . . . .
C10 C -0.1339(6) -0.6899(4) -0.1754(4) 0.0380(12) Uani 1 1 d . . . . .
C35 C -0.4859(6) -0.6314(5) -0.1890(8) 0.066(3) Uani 1 1 d . . . . .
C23 C -0.6558(6) -0.2094(4) -0.2265(4) 0.0347(11) Uani 1 1 d . . . . .
C11 C -0.2535(6) -0.7458(4) -0.1630(5) 0.0444(14) Uani 1 1 d . . . . .
H11A H -0.330035 -0.744309 -0.221070 0.053 Uiso 1 1 calc R U . . .
H11B H -0.292655 -0.727526 -0.108712 0.053 Uiso 1 1 calc R U . . .
C39 C -0.6211(6) -0.3634(4) -0.3947(5) 0.0440(14) Uani 1 1 d . . . . .
C4 C 0.0251(6) -0.4241(4) -0.2338(6) 0.0474(15) Uani 1 1 d . . . . .
H4 H 0.109475 -0.443947 -0.248209 0.057 Uiso 1 1 calc R U . . .
C9 C 0.0009(6) -0.7242(4) -0.1704(5) 0.0420(14) Uani 1 1 d . . . . .
C22 C -0.5432(6) -0.2563(4) -0.1648(4) 0.0376(12) Uani 1 1 d . . . . .
C21 C -0.5374(8) -0.2670(6) -0.0673(5) 0.064(2) Uani 1 1 d . . . . .
H21 H -0.606007 -0.242282 -0.039026 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0862(6) -0.5944(4) -0.1974(6) 0.0482(15) Uani 1 1 d . . . . .
H7 H 0.161210 -0.560395 -0.204742 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0173(7) -0.8135(5) -0.1500(6) 0.0522(16) Uani 1 1 d . . . . .
H14 H 0.113695 -0.836461 -0.144289 0.063 Uiso 1 1 calc R U . . .
C25 C -0.8710(7) -0.1315(4) -0.2487(5) 0.0468(15) Uani 1 1 d . . . . .
H25 H -0.943009 -0.107016 -0.223473 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1092(6) -0.6755(5) -0.1843(6) 0.0520(17) Uani 1 1 d . . . . .
H8 H 0.199053 -0.697580 -0.184785 0.062 Uiso 1 1 calc R U . . .
C28 C -0.7771(6) -0.1653(4) -0.4871(5) 0.0435(13) Uani 1 1 d . . . . .
H28A H -0.779569 -0.220666 -0.511295 0.052 Uiso 1 1 calc R U . . .
H28B H -0.692216 -0.138969 -0.500321 0.052 Uiso 1 1 calc R U . . .
C27 C -0.7673(6) -0.1668(3) -0.3811(4) 0.0335(11) Uani 1 1 d . . . . .
O1 O -0.5702(6) -0.6820(4) -0.1917(7) 0.101(3) Uani 1 1 d . . . . .
C26 C -0.8762(6) -0.1282(3) -0.3459(5) 0.0390(12) Uani 1 1 d . . . . .
C12 C -0.1979(7) -0.8337(4) -0.1444(6) 0.0492(16) Uani 1 1 d . . . . .
H12 H -0.268643 -0.873796 -0.133156 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0564(7) -0.8299(5) -0.0661(6) 0.0562(18) Uani 1 1 d . . . . .
H15A H -0.051289 -0.785054 -0.020715 0.067 Uiso 1 1 calc R U . . .
H15B H -0.029075 -0.880920 -0.032481 0.067 Uiso 1 1 calc R U . . .
C13 C -0.1076(8) -0.8589(4) -0.2160(6) 0.0552(18) Uani 1 1 d . . . . .
C20 C -0.4317(8) -0.3134(6) -0.0116(5) 0.068(2) Uani 1 1 d . . . . .
H20 H -0.426829 -0.320219 0.054500 0.082 Uiso 1 1 calc R U . . .
C24 C -0.7590(7) -0.1709(4) -0.1879(5) 0.0462(14) Uani 1 1 d . . . . .
H24 H -0.753003 -0.171517 -0.121189 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0029(6) -0.3422(4) -0.2359(6) 0.0509(17) Uani 1 1 d . . . . .
H3 H 0.061889 -0.305929 -0.253629 0.061 Uiso 1 1 calc R U . . .
C31 C -0.9929(7) -0.0897(4) -0.4195(5) 0.0452(14) Uani 1 1 d . . . . .
H31 H -1.068393 -0.062274 -0.394157 0.054 Uiso 1 1 calc R U . . .
C32 C -0.9204(8) -0.0387(5) -0.4870(7) 0.0633(19) Uani 1 1 d . . . . .
H32A H -0.828583 -0.015183 -0.455480 0.076 Uiso 1 1 calc R U . . .
H32B H -0.982832 0.001196 -0.525859 0.076 Uiso 1 1 calc R U . . .
C30 C -1.0447(6) -0.1478(4) -0.5048(5) 0.0456(14) Uani 1 1 d . . . . .
C33 C -1.0617(8) -0.2359(5) -0.4847(6) 0.0579(18) Uani 1 1 d . . . . .
H33A H -0.972193 -0.257034 -0.447957 0.087 Uiso 1 1 calc R U . . .
H33B H -1.088886 -0.264916 -0.545034 0.087 Uiso 1 1 calc R U . . .
H33C H -1.134963 -0.242470 -0.448162 0.087 Uiso 1 1 calc R U . . .
C34 C -1.1827(7) -0.1149(6) -0.5691(7) 0.068(2) Uani 1 1 d . . . . .
H34A H -1.257736 -0.114652 -0.533423 0.102 Uiso 1 1 calc R U . . .
H34B H -1.210682 -0.148782 -0.625527 0.102 Uiso 1 1 calc R U . . .
H34C H -1.166722 -0.060374 -0.588944 0.102 Uiso 1 1 calc R U . . .
C16 C -0.1543(9) -0.8337(6) -0.3228(6) 0.064(2) Uani 1 1 d . . . . .
H16A H -0.212179 -0.785402 -0.327658 0.096 Uiso 1 1 calc R U . . .
H16B H -0.209327 -0.876750 -0.359196 0.096 Uiso 1 1 calc R U . . .
H16C H -0.070635 -0.823056 -0.348369 0.096 Uiso 1 1 calc R U . . .
C29 C -0.9092(6) -0.1207(5) -0.5395(6) 0.0506(17) Uani 1 1 d . . . . .
H29 H -0.920765 -0.116977 -0.610163 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0792(11) -0.9503(5) -0.2116(9) 0.082(3) Uani 1 1 d . . . . .
H17A H -0.014988 -0.963790 -0.253009 0.123 Uiso 1 1 calc R U . . .
H17B H -0.168407 -0.978921 -0.232939 0.123 Uiso 1 1 calc R U . . .
H17C H -0.036329 -0.965668 -0.145912 0.123 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 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0058 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -0.3749 4.9189 '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
N3 Re2 Cl2 83.88(12) . . ?
N3 Re2 N4 75.52(17) . . ?
N4 Re2 Cl2 85.48(12) . . ?
C40 Re2 Cl2 90.32(19) . . ?
C40 Re2 N3 174.1(2) . . ?
C40 Re2 N4 102.9(2) . . ?
C40 Re2 C38 83.2(3) . . ?
C38 Re2 Cl2 98.10(18) . . ?
C38 Re2 N3 98.8(2) . . ?
C38 Re2 N4 173.0(2) . . ?
C39 Re2 Cl2 172.7(2) . . ?
C39 Re2 N3 95.1(3) . . ?
C39 Re2 N4 87.3(2) . . ?
C39 Re2 C40 90.5(3) . . ?
C39 Re2 C38 89.2(3) . . ?
N1 Re1 Cl1 86.65(14) . . ?
N1 Re1 N2 76.07(19) . . ?
N2 Re1 Cl1 81.58(14) . . ?
C37 Re1 Cl1 96.3(3) . . ?
C37 Re1 N1 100.1(2) . . ?
C37 Re1 N2 175.7(3) . . ?
C37 Re1 C36 89.2(3) . . ?
C36 Re1 Cl1 174.5(2) . . ?
C36 Re1 N1 92.6(2) . . ?
C36 Re1 N2 92.9(2) . . ?
C35 Re1 Cl1 92.9(3) . . ?
C35 Re1 N1 176.6(3) . . ?
C35 Re1 N2 100.5(2) . . ?
C35 Re1 C37 83.3(3) . . ?
C35 Re1 C36 87.6(4) . . ?
C18 N3 Re2 128.1(4) . . ?
C22 N3 Re2 115.1(4) . . ?
C22 N3 C18 116.7(5) . . ?
C1 N1 Re1 127.5(3) . . ?
C1 N1 C5 117.2(5) . . ?
C5 N1 Re1 114.1(4) . . ?
C23 N4 Re2 114.1(4) . . ?
C23 N4 C27 119.2(5) . . ?
C27 N4 Re2 126.6(4) . . ?
C6 N2 Re1 113.1(4) . . ?
C10 N2 Re1 127.7(4) . . ?
C10 N2 C6 119.1(5) . . ?
N1 C1 C18 116.9(5) . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 C18 120.2(5) . . ?
O00D C40 Re2 175.2(6) . . ?
O3 C37 Re1 174.6(7) . . ?
N3 C18 C1 119.3(5) . . ?
N3 C18 C19 122.9(5) . . ?
C19 C18 C1 117.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
N2 C6 C5 117.9(4) . . ?
N2 C6 C7 120.5(5) . . ?
C7 C6 C5 121.6(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
O2 C36 Re1 179.4(6) . . ?
N1 C5 C6 116.5(5) . . ?
N1 C5 C4 122.5(6) . . ?
C4 C5 C6 121.0(5) . . ?
O4 C38 Re2 173.1(6) . . ?
N2 C10 C11 120.4(5) . . ?
N2 C10 C9 122.2(6) . . ?
C9 C10 C11 117.4(6) . . ?
O1 C35 Re1 176.3(7) . . ?
N4 C23 C22 118.4(5) . . ?
N4 C23 C24 121.2(5) . . ?
C24 C23 C22 120.4(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.6(5) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O5 C39 Re2 175.3(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 H4 120.8 . . ?
C10 C9 C14 117.6(6) . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 C14 123.8(6) . . ?
N3 C22 C23 116.9(5) . . ?
N3 C22 C21 120.9(6) . . ?
C21 C22 C23 122.1(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(6) . . ?
C8 C7 H7 120.0 . . ?
C9 C14 H14 116.7 . . ?
C9 C14 C15 106.1(6) . . ?
C9 C14 C13 109.0(6) . . ?
C15 C14 H14 116.7 . . ?
C15 C14 C13 87.6(6) . . ?
C13 C14 H14 116.7 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.4(5) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
N4 C27 C28 120.4(5) . . ?
N4 C27 C26 121.8(5) . . ?
C26 C27 C28 117.7(5) . . ?
C25 C26 C27 118.3(6) . . ?
C25 C26 C31 125.2(5) . . ?
C27 C26 C31 116.5(5) . . ?
C11 C12 H12 115.7 . . ?
C11 C12 C15 107.2(6) . . ?
C15 C12 H12 115.7 . . ?
C13 C12 C11 111.5(6) . . ?
C13 C12 H12 115.7 . . ?
C13 C12 C15 87.4(5) . . ?
C14 C15 C12 85.9(5) . . ?
C14 C15 H15A 114.3 . . ?
C14 C15 H15B 114.3 . . ?
C12 C15 H15A 114.3 . . ?
C12 C15 H15B 114.3 . . ?
H15A C15 H15B 111.5 . . ?
C12 C13 C14 86.6(6) . . ?
C12 C13 C16 119.7(6) . . ?
C12 C13 C17 111.2(7) . . ?
C16 C13 C14 119.0(7) . . ?
C17 C13 C14 110.4(7) . . ?
C17 C13 C16 108.6(7) . . ?
C19 C20 C21 118.4(7) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C26 C31 H31 116.0 . . ?
C26 C31 C32 107.2(5) . . ?
C26 C31 C30 110.3(5) . . ?
C32 C31 H31 116.0 . . ?
C30 C31 H31 116.0 . . ?
C30 C31 C32 87.9(6) . . ?
C31 C32 H32A 114.5 . . ?
C31 C32 H32B 114.5 . . ?
C31 C32 C29 84.8(5) . . ?
H32A C32 H32B 111.6 . . ?
C29 C32 H32A 114.5 . . ?
C29 C32 H32B 114.5 . . ?
C31 C30 C29 85.6(5) . . ?
C33 C30 C31 119.0(6) . . ?
C33 C30 C34 110.0(6) . . ?
C33 C30 C29 118.2(6) . . ?
C34 C30 C31 109.5(6) . . ?
C34 C30 C29 112.4(6) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C29 C32 109.0(6) . . ?
C28 C29 C30 111.9(5) . . ?
C28 C29 H29 115.2 . . ?
C32 C29 H29 115.2 . . ?
C30 C29 C32 87.1(5) . . ?
C30 C29 H29 115.2 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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
Re2 Cl2 2.4674(15) . ?
Re2 N3 2.211(4) . ?
Re2 N4 2.231(5) . ?
Re2 C40 1.910(7) . ?
Re2 C38 1.917(6) . ?
Re2 C39 1.897(6) . ?
Re1 Cl1 2.464(2) . ?
Re1 N1 2.198(5) . ?
Re1 N2 2.229(5) . ?
Re1 C37 1.908(7) . ?
Re1 C36 1.918(7) . ?
Re1 C35 1.892(7) . ?
N3 C18 1.366(7) . ?
N3 C22 1.362(7) . ?
N1 C1 1.366(7) . ?
N1 C5 1.370(7) . ?
N4 C23 1.353(7) . ?
N4 C27 1.357(7) . ?
N2 C6 1.374(7) . ?
N2 C10 1.321(8) . ?
O4 C38 1.153(7) . ?
O2 C36 1.128(8) . ?
O3 C37 1.131(8) . ?
C1 C18 1.500(7) . ?
C1 C2 1.386(8) . ?
O00D C40 1.154(8) . ?
O5 C39 1.158(8) . ?
C18 C19 1.371(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.365(9) . ?
C6 C5 1.463(8) . ?
C6 C7 1.381(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.339(11) . ?
C5 C4 1.390(8) . ?
C10 C11 1.519(8) . ?
C10 C9 1.404(8) . ?
C35 O1 1.164(9) . ?
C23 C22 1.461(8) . ?
C23 C24 1.392(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C12 1.557(9) . ?
C4 H4 0.9400 . ?
C4 C3 1.386(10) . ?
C9 C14 1.512(10) . ?
C9 C8 1.367(9) . ?
C22 C21 1.389(9) . ?
C21 H21 0.9400 . ?
C21 C20 1.380(11) . ?
C7 H7 0.9400 . ?
C7 C8 1.372(10) . ?
C14 H14 0.9900 . ?
C14 C15 1.542(11) . ?
C14 C13 1.549(11) . ?
C25 H25 0.9400 . ?
C25 C26 1.376(9) . ?
C25 C24 1.389(9) . ?
C8 H8 0.9400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C27 1.493(9) . ?
C28 C29 1.518(8) . ?
C27 C26 1.411(8) . ?
C26 C31 1.501(9) . ?
C12 H12 0.9900 . ?
C12 C15 1.561(10) . ?
C12 C13 1.536(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C13 C16 1.546(12) . ?
C13 C17 1.540(10) . ?
C20 H20 0.9400 . ?
C24 H24 0.9400 . ?
C3 H3 0.9400 . ?
C31 H31 0.9900 . ?
C31 C32 1.557(10) . ?
C31 C30 1.546(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C29 1.570(12) . ?
C30 C33 1.507(10) . ?
C30 C34 1.539(9) . ?
C30 C29 1.558(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C29 H29 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
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
Re2 N3 C18 C1 15.0(7) . . . . ?
Re2 N3 C18 C19 -175.0(5) . . . . ?
Re2 N3 C22 C23 -1.8(6) . . . . ?
Re2 N3 C22 C21 174.5(6) . . . . ?
Re2 N4 C23 C22 0.9(7) . . . . ?
Re2 N4 C23 C24 -177.2(5) . . . . ?
Re2 N4 C27 C28 -2.6(7) . . . . ?
Re2 N4 C27 C26 175.2(4) . . . . ?
Re1 N1 C1 C18 23.7(7) . . . . ?
Re1 N1 C1 C2 -164.3(5) . . . . ?
Re1 N1 C5 C6 -17.5(7) . . . . ?
Re1 N1 C5 C4 165.6(5) . . . . ?
Re1 N2 C6 C5 0.2(7) . . . . ?
Re1 N2 C6 C7 177.4(5) . . . . ?
Re1 N2 C10 C11 3.4(9) . . . . ?
Re1 N2 C10 C9 -175.6(5) . . . . ?
N3 C18 C19 C20 -0.1(11) . . . . ?
N3 C22 C21 C20 2.1(13) . . . . ?
N1 C1 C18 N3 -121.8(6) . . . . ?
N1 C1 C18 C19 67.6(7) . . . . ?
N1 C1 C2 C3 0.0(10) . . . . ?
N1 C5 C4 C3 0.9(10) . . . . ?
N4 C23 C22 N3 0.6(8) . . . . ?
N4 C23 C22 C21 -175.7(7) . . . . ?
N4 C23 C24 C25 2.8(10) . . . . ?
N4 C27 C26 C25 0.1(9) . . . . ?
N4 C27 C26 C31 -177.4(5) . . . . ?
N2 C6 C5 N1 11.6(8) . . . . ?
N2 C6 C5 C4 -171.4(6) . . . . ?
N2 C6 C7 C8 0.3(10) . . . . ?
N2 C10 C11 C12 -177.9(6) . . . . ?
N2 C10 C9 C14 177.1(6) . . . . ?
N2 C10 C9 C8 -2.9(11) . . . . ?
C1 N1 C5 C6 174.1(5) . . . . ?
C1 N1 C5 C4 -2.9(9) . . . . ?
C1 C18 C19 C20 170.1(7) . . . . ?
C1 C2 C3 C4 -2.1(11) . . . . ?
C18 N3 C22 C23 -178.7(5) . . . . ?
C18 N3 C22 C21 -2.4(9) . . . . ?
C18 C1 C2 C3 171.7(6) . . . . ?
C18 C19 C20 C21 -0.3(14) . . . . ?
C2 C1 C18 N3 66.1(7) . . . . ?
C2 C1 C18 C19 -104.5(7) . . . . ?
C6 N2 C10 C11 -180.0(6) . . . . ?
C6 N2 C10 C9 1.0(9) . . . . ?
C6 C5 C4 C3 -175.9(6) . . . . ?
C6 C7 C8 C9 -2.2(11) . . . . ?
C5 N1 C1 C18 -169.5(5) . . . . ?
C5 N1 C1 C2 2.4(8) . . . . ?
C5 C6 C7 C8 177.4(7) . . . . ?
C5 C4 C3 C2 1.6(11) . . . . ?
C10 N2 C6 C5 -176.9(6) . . . . ?
C10 N2 C6 C7 0.3(9) . . . . ?
C10 C11 C12 C15 46.9(8) . . . . ?
C10 C11 C12 C13 -47.1(8) . . . . ?
C10 C9 C14 C15 -45.8(9) . . . . ?
C10 C9 C14 C13 47.3(9) . . . . ?
C10 C9 C8 C7 3.4(11) . . . . ?
C23 N4 C27 C28 -177.5(5) . . . . ?
C23 N4 C27 C26 0.3(8) . . . . ?
C23 C22 C21 C20 178.2(8) . . . . ?
C11 C10 C9 C14 -2.0(10) . . . . ?
C11 C10 C9 C8 178.0(7) . . . . ?
C11 C12 C15 C14 -85.4(6) . . . . ?
C11 C12 C13 C14 81.3(6) . . . . ?
C11 C12 C13 C16 -40.3(9) . . . . ?
C11 C12 C13 C17 -168.1(7) . . . . ?
C9 C10 C11 C12 1.2(9) . . . . ?
C9 C14 C15 C12 83.1(6) . . . . ?
C9 C14 C13 C12 -79.6(6) . . . . ?
C9 C14 C13 C16 42.6(9) . . . . ?
C9 C14 C13 C17 169.0(7) . . . . ?
C22 N3 C18 C1 -168.6(5) . . . . ?
C22 N3 C18 C19 1.5(8) . . . . ?
C22 C23 C24 C25 -175.4(6) . . . . ?
C22 C21 C20 C19 -0.7(15) . . . . ?
C7 C6 C5 N1 -165.5(6) . . . . ?
C7 C6 C5 C4 11.4(10) . . . . ?
C14 C9 C8 C7 -176.6(7) . . . . ?
C25 C26 C31 C32 134.8(7) . . . . ?
C25 C26 C31 C30 -131.0(7) . . . . ?
C8 C9 C14 C15 134.2(8) . . . . ?
C8 C9 C14 C13 -132.7(7) . . . . ?
C28 C27 C26 C25 177.9(6) . . . . ?
C28 C27 C26 C31 0.5(8) . . . . ?
C27 N4 C23 C22 176.5(5) . . . . ?
C27 N4 C23 C24 -1.7(8) . . . . ?
C27 C28 C29 C32 47.7(7) . . . . ?
C27 C28 C29 C30 -46.9(8) . . . . ?
C27 C26 C31 C32 -48.0(8) . . . . ?
C27 C26 C31 C30 46.3(7) . . . . ?
C26 C25 C24 C23 -2.4(10) . . . . ?
C26 C31 C32 C29 82.2(6) . . . . ?
C26 C31 C30 C33 41.0(8) . . . . ?
C26 C31 C30 C34 168.8(6) . . . . ?
C26 C31 C30 C29 -79.0(6) . . . . ?
C15 C14 C13 C12 26.5(5) . . . . ?
C15 C14 C13 C16 148.7(7) . . . . ?
C15 C14 C13 C17 -84.8(7) . . . . ?
C15 C12 C13 C14 -26.2(5) . . . . ?
C15 C12 C13 C16 -147.8(7) . . . . ?
C15 C12 C13 C17 84.3(7) . . . . ?
C13 C14 C15 C12 -26.1(5) . . . . ?
C13 C12 C15 C14 26.3(5) . . . . ?
C24 C23 C22 N3 178.8(5) . . . . ?
C24 C23 C22 C21 2.5(10) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C24 C25 C26 C31 178.2(6) . . . . ?
C31 C32 C29 C28 -84.0(6) . . . . ?
C31 C32 C29 C30 28.2(5) . . . . ?
C31 C30 C29 C28 81.0(7) . . . . ?
C31 C30 C29 C32 -28.4(5) . . . . ?
C32 C31 C30 C33 148.6(6) . . . . ?
C32 C31 C30 C34 -83.7(6) . . . . ?
C32 C31 C30 C29 28.6(5) . . . . ?
C30 C31 C32 C29 -28.4(5) . . . . ?
C33 C30 C29 C28 -39.7(9) . . . . ?
C33 C30 C29 C32 -149.1(7) . . . . ?
C34 C30 C29 C28 -169.7(7) . . . . ?
C34 C30 C29 C32 80.9(7) . . . . ?
C29 C28 C27 N4 177.6(5) . . . . ?
C29 C28 C27 C26 -0.3(8) . . . . ?
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 -0.443 0.008 -0.185 254.3 42.1 '1 hexane'
2 0.443 0.508 0.185 254.3 46.2 '1 hexane'
