#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:47:35 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716613.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_7716613
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, 2[CH2Cl2]'
_chemical_formula_sum            'C42 H38 Cl6 N4 O6 Re2'
_chemical_formula_weight         1279.86
_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             2024-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.60080(10)
_cell_length_b                   16.6361(2)
_cell_length_c                   14.24960(10)
_cell_measurement_reflns_used    140785
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      65.86
_cell_measurement_theta_min      4.14
_cell_volume                     2220.75(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79492
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.104
_diffrn_reflns_theta_max         65.104
_diffrn_reflns_theta_min         4.144
_diffrn_source                   'Primux 100 micro'
_exptl_absorpt_coefficient_mu    14.244
_exptl_absorpt_correction_T_max  0.2330
_exptl_absorpt_correction_T_min  0.0263
_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    1.914
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_recrystallization_method
'slow evaporation of DCM, Ethanol and pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.051(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0564P)²+5.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                7189
_reflns_number_total             7193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01643b2.cif
_cod_data_source_block           ate453_10-36
_cod_depositor_comments
'Adding full bibliography for 7716611--7716619.cif.'
_cod_database_code               7716613
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.949(16)
 0.051(16)
2. 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
3.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C29(H29), C31(H31)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C28(H28A,H28B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 164 electrons were 
found in a volume of 496Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2 dichloromethane per formula unit 
which account for 168 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'on loop with oil'
_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
Re1 Re 0.48584(4) 0.24478(2) 0.36524(3) 0.03623(12) Uani 1 1 d . . . . .
Re2 Re 0.36101(4) 0.51181(3) 0.18969(3) 0.04538(14) Uani 1 1 d . . . . .
Cl1 Cl 0.3362(3) 0.12327(17) 0.3237(2) 0.0548(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2724(4) 0.5182(3) 0.0137(2) 0.0742(10) Uani 1 1 d . . . . .
O1 O 0.2639(9) 0.3593(5) 0.4154(6) 0.0541(19) Uani 1 1 d . . . . .
O2 O 0.5156(9) 0.2052(6) 0.5802(5) 0.056(2) Uani 1 1 d . . . . .
O3 O 0.7067(11) 0.3782(6) 0.4166(8) 0.075(3) Uani 1 1 d . . . . .
O4 O 0.6263(9) 0.4107(6) 0.1860(8) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.4514(10) 0.5103(6) 0.4104(6) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.5761(11) 0.6476(8) 0.1922(13) 0.112(5) Uani 1 1 d . . . . .
N1 N 0.4474(9) 0.2603(5) 0.2079(5) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6579(9) 0.1726(5) 0.3211(6) 0.0370(18) Uani 1 1 d . . . . .
N3 N 0.1984(9) 0.4160(5) 0.1902(6) 0.0351(18) Uani 1 1 d . . . . .
N4 N 0.1599(9) 0.5782(6) 0.1900(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.3415(12) 0.3038(7) 0.1506(8) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.3329(14) 0.3149(9) 0.0523(8) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.260703 0.348122 0.015408 0.074 Uiso 1 1 calc R U . . .
C3 C 0.4293(16) 0.2776(10) 0.0100(8) 0.072(4) Uani 1 1 d . . . . .
H3 H 0.423642 0.283085 -0.057050 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5356(14) 0.2316(10) 0.0661(8) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.604653 0.206179 0.037426 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5425(12) 0.2221(7) 0.1634(8) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.6560(11) 0.1759(7) 0.2257(7) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.7603(14) 0.1374(7) 0.1872(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.754449 0.137752 0.119793 0.061 Uiso 1 1 calc R U . . .
C8 C 0.8727(15) 0.0987(8) 0.2487(9) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.947818 0.075061 0.224495 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8729(13) 0.0953(7) 0.3445(8) 0.048(2) Uani 1 1 d . . . . .
C10 C 0.7650(12) 0.1329(6) 0.3800(7) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.7749(11) 0.1306(8) 0.4881(7) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.776642 0.186098 0.513331 0.058 Uiso 1 1 calc R U . . .
H11B H 0.690027 0.102975 0.501538 0.058 Uiso 1 1 calc R U . . .
C12 C 0.9090(13) 0.0865(8) 0.5378(9) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.921558 0.081729 0.609104 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9162(16) 0.0057(9) 0.4851(11) 0.071(4) Uani 1 1 d . . . . .
H13A H 0.822129 -0.016718 0.453306 0.086 Uiso 1 1 calc R U . . .
H13B H 0.977891 -0.035473 0.523719 0.086 Uiso 1 1 calc R U . . .
C14 C 0.9905(13) 0.0561(7) 0.4178(8) 0.052(3) Uani 1 1 d . . . . .
H14 H 1.066252 0.028026 0.391935 0.063 Uiso 1 1 calc R U . . .
C15 C 1.0435(12) 0.1140(8) 0.5044(8) 0.051(3) Uani 1 1 d . . . . .
C16 C 1.0619(14) 0.2014(8) 0.4850(10) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.972130 0.223055 0.447051 0.089 Uiso 1 1 calc R U . . .
H16B H 1.137372 0.207899 0.449090 0.089 Uiso 1 1 calc R U . . .
H16C H 1.088213 0.230523 0.546104 0.089 Uiso 1 1 calc R U . . .
C17 C 1.1822(14) 0.0818(10) 0.5669(10) 0.067(4) Uani 1 1 d . . . . .
H17A H 1.214680 0.118019 0.621523 0.100 Uiso 1 1 calc R U . . .
H17B H 1.255247 0.078608 0.528588 0.100 Uiso 1 1 calc R U . . .
H17C H 1.165543 0.028144 0.590618 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2191(11) 0.3358(7) 0.1885(7) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.1232(12) 0.2818(7) 0.2117(8) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.140902 0.225595 0.211388 0.060 Uiso 1 1 calc R U . . .
C20 C 0.0004(13) 0.3111(8) 0.2355(10) 0.057(3) Uani 1 1 d . . . . .
H20 H -0.065920 0.274964 0.253241 0.069 Uiso 1 1 calc R U . . .
C21 C -0.0259(12) 0.3923(8) 0.2335(8) 0.048(3) Uani 1 1 d . . . . .
H21 H -0.110924 0.412583 0.248431 0.058 Uiso 1 1 calc R U . . .
C22 C 0.0753(11) 0.4448(7) 0.2090(7) 0.042(2) Uani 1 1 d . . . . .
C23 C 0.0492(10) 0.5315(7) 0.1998(7) 0.043(2) Uani 1 1 d . . . . .
C24 C -0.0830(11) 0.5633(7) 0.1980(8) 0.047(2) Uani 1 1 d . . . . .
H24 H -0.159455 0.529501 0.205732 0.056 Uiso 1 1 calc R U . . .
C25 C -0.1037(12) 0.6445(8) 0.1850(8) 0.053(3) Uani 1 1 d . . . . .
H25 H -0.194273 0.667165 0.185659 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0034(12) 0.6924(8) 0.1712(9) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.1384(12) 0.6579(7) 0.1752(8) 0.046(2) Uani 1 1 d . . . . .
C28 C 0.2577(12) 0.7143(7) 0.1658(9) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.300146 0.696004 0.112055 0.060 Uiso 1 1 calc R U . . .
H28B H 0.333139 0.712006 0.225502 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2078(14) 0.8003(8) 0.1477(10) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.281753 0.839670 0.137339 0.072 Uiso 1 1 calc R U . . .
C30 C 0.0675(14) 0.7983(8) 0.0681(9) 0.061(3) Uani 1 1 d . . . . .
H30A H 0.061310 0.753251 0.021962 0.073 Uiso 1 1 calc R U . . .
H30B H 0.041589 0.850169 0.034794 0.073 Uiso 1 1 calc R U . . .
C31 C -0.0065(14) 0.7820(8) 0.1538(10) 0.057(3) Uani 1 1 d . . . . .
H31 H -0.103211 0.806393 0.148072 0.069 Uiso 1 1 calc R U . . .
C32 C 0.1167(14) 0.8266(8) 0.2179(9) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.1645(17) 0.8002(10) 0.3242(9) 0.071(4) Uani 1 1 d . . . . .
H33A H 0.084408 0.805561 0.356096 0.107 Uiso 1 1 calc R U . . .
H33B H 0.243760 0.834199 0.356791 0.107 Uiso 1 1 calc R U . . .
H33C H 0.195789 0.743961 0.326925 0.107 Uiso 1 1 calc R U . . .
C34 C 0.085(2) 0.9186(10) 0.2175(14) 0.087(5) Uani 1 1 d . . . . .
H34A H 0.174009 0.947714 0.243921 0.130 Uiso 1 1 calc R U . . .
H34B H 0.015635 0.929412 0.256838 0.130 Uiso 1 1 calc R U . . .
H34C H 0.046862 0.936421 0.151332 0.130 Uiso 1 1 calc R U . . .
C35 C 0.3422(12) 0.3157(7) 0.3927(7) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.5105(12) 0.2198(7) 0.4992(8) 0.044(2) Uani 1 1 d . . . . .
C37 C 0.6194(12) 0.3302(7) 0.3962(8) 0.049(3) Uani 1 1 d . . . . .
C38 C 0.5254(14) 0.4442(8) 0.1873(10) 0.055(3) Uani 1 1 d . . . . .
C39 C 0.4172(11) 0.5107(8) 0.3276(9) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.4930(14) 0.5983(9) 0.1948(13) 0.070(4) Uani 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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 83.9(2) . . ?
N1 Re1 N2 75.3(3) . . ?
N2 Re1 Cl1 85.4(2) . . ?
C35 Re1 Cl1 98.4(3) . . ?
C35 Re1 N1 99.6(4) . . ?
C35 Re1 N2 173.4(4) . . ?
C36 Re1 Cl1 90.0(3) . . ?
C36 Re1 N1 173.8(4) . . ?
C36 Re1 N2 103.0(4) . . ?
C36 Re1 C35 82.4(4) . . ?
C37 Re1 Cl1 173.2(3) . . ?
C37 Re1 N1 95.9(4) . . ?
C37 Re1 N2 87.9(4) . . ?
C37 Re1 C35 88.4(5) . . ?
C37 Re1 C36 90.1(5) . . ?
N3 Re2 Cl2 87.0(2) . . ?
N4 Re2 Cl2 82.8(2) . . ?
N4 Re2 N3 75.3(3) . . ?
C38 Re2 Cl2 96.2(4) . . ?
C38 Re2 N3 99.1(4) . . ?
C38 Re2 N4 174.4(5) . . ?
C39 Re2 Cl2 175.8(3) . . ?
C39 Re2 N3 91.7(4) . . ?
C39 Re2 N4 93.0(4) . . ?
C39 Re2 C38 88.0(5) . . ?
C40 Re2 Cl2 94.9(5) . . ?
C40 Re2 N3 175.8(6) . . ?
C40 Re2 N4 101.2(5) . . ?
C40 Re2 C38 84.4(6) . . ?
C40 Re2 C39 86.1(6) . . ?
C1 N1 Re1 127.4(7) . . ?
C1 N1 C5 116.9(9) . . ?
C5 N1 Re1 115.7(6) . . ?
C6 N2 Re1 114.3(7) . . ?
C10 N2 Re1 126.6(7) . . ?
C10 N2 C6 119.0(9) . . ?
C18 N3 Re2 126.8(7) . . ?
C18 N3 C22 119.4(9) . . ?
C22 N3 Re2 112.9(7) . . ?
C23 N4 Re2 114.7(7) . . ?
C23 N4 C27 119.0(9) . . ?
C27 N4 Re2 126.2(7) . . ?
N1 C1 C2 122.8(11) . . ?
N1 C1 C18 121.0(9) . . ?
C2 C1 C18 115.9(10) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(11) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(11) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(11) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.2(10) . . ?
N1 C5 C6 116.4(9) . . ?
C4 C5 C6 122.3(10) . . ?
N2 C6 C5 118.3(9) . . ?
N2 C6 C7 121.4(10) . . ?
C7 C6 C5 120.3(9) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(10) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.7(11) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 C14 123.2(11) . . ?
C10 C9 C14 116.4(10) . . ?
N2 C10 C9 121.2(9) . . ?
N2 C10 C11 120.8(9) . . ?
C9 C10 C11 117.9(10) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 110.1(9) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12 114.5 . . ?
C11 C12 C13 108.5(11) . . ?
C11 C12 C15 113.4(10) . . ?
C13 C12 H12 114.5 . . ?
C15 C12 H12 114.5 . . ?
C15 C12 C13 88.7(10) . . ?
C12 C13 H13A 114.5 . . ?
C12 C13 H13B 114.5 . . ?
C12 C13 C14 84.6(9) . . ?
H13A C13 H13B 111.7 . . ?
C14 C13 H13A 114.5 . . ?
C14 C13 H13B 114.5 . . ?
C9 C14 C13 106.5(10) . . ?
C9 C14 H14 116.2 . . ?
C9 C14 C15 110.3(9) . . ?
C13 C14 H14 116.2 . . ?
C15 C14 C13 87.7(10) . . ?
C15 C14 H14 116.2 . . ?
C12 C15 C14 84.9(9) . . ?
C16 C15 C12 119.0(11) . . ?
C16 C15 C14 118.9(10) . . ?
C16 C15 C17 109.0(11) . . ?
C17 C15 C12 113.5(10) . . ?
C17 C15 C14 109.7(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C1 119.2(9) . . ?
N3 C18 C19 122.1(10) . . ?
C19 C18 C1 118.3(10) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(11) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(11) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.9(11) . . ?
C22 C21 H21 120.6 . . ?
N3 C22 C21 120.6(10) . . ?
N3 C22 C23 118.0(9) . . ?
C21 C22 C23 121.4(10) . . ?
N4 C23 C22 117.0(9) . . ?
N4 C23 C24 121.6(10) . . ?
C24 C23 C22 121.4(10) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(10) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(11) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 118.5(12) . . ?
C25 C26 C31 125.8(11) . . ?
C27 C26 C31 115.7(11) . . ?
N4 C27 C26 121.0(11) . . ?
N4 C27 C28 122.0(10) . . ?
C26 C27 C28 116.9(10) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C27 C28 C29 112.6(10) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29 115.8 . . ?
C28 C29 C30 107.1(11) . . ?
C28 C29 C32 111.3(10) . . ?
C30 C29 H29 115.8 . . ?
C32 C29 H29 115.8 . . ?
C32 C29 C30 87.5(10) . . ?
C29 C30 H30A 114.6 . . ?
C29 C30 H30B 114.6 . . ?
C29 C30 C31 84.5(9) . . ?
H30A C30 H30B 111.7 . . ?
C31 C30 H30A 114.6 . . ?
C31 C30 H30B 114.6 . . ?
C26 C31 C30 106.0(11) . . ?
C26 C31 H31 116.0 . . ?
C26 C31 C32 111.7(11) . . ?
C30 C31 H31 116.0 . . ?
C32 C31 C30 87.6(10) . . ?
C32 C31 H31 116.0 . . ?
C29 C32 C33 118.0(11) . . ?
C29 C32 C34 114.5(12) . . ?
C31 C32 C29 87.0(10) . . ?
C31 C32 C33 118.3(12) . . ?
C31 C32 C34 110.6(12) . . ?
C33 C32 C34 107.4(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 Re1 174.8(9) . . ?
O2 C36 Re1 175.3(10) . . ?
O3 C37 Re1 175.7(11) . . ?
O4 C38 Re2 174.5(11) . . ?
O5 C39 Re2 179.7(12) . . ?
O6 C40 Re2 174.7(17) . . ?
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 2.475(3) . ?
Re1 N1 2.207(8) . ?
Re1 N2 2.241(8) . ?
Re1 C35 1.920(12) . ?
Re1 C36 1.917(11) . ?
Re1 C37 1.900(13) . ?
Re2 Cl2 2.467(3) . ?
Re2 N3 2.232(8) . ?
Re2 N4 2.225(9) . ?
Re2 C38 1.944(14) . ?
Re2 C39 1.921(12) . ?
Re2 C40 1.908(14) . ?
O1 C35 1.141(14) . ?
O2 C36 1.170(14) . ?
O3 C37 1.149(15) . ?
O4 C38 1.122(16) . ?
O5 C39 1.153(14) . ?
O6 C40 1.150(17) . ?
N1 C1 1.364(14) . ?
N1 C5 1.377(14) . ?
N2 C6 1.357(13) . ?
N2 C10 1.349(14) . ?
N3 C18 1.351(14) . ?
N3 C22 1.355(14) . ?
N4 C23 1.349(14) . ?
N4 C27 1.350(15) . ?
C1 C2 1.397(16) . ?
C1 C18 1.494(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(15) . ?
C5 C6 1.464(15) . ?
C6 C7 1.397(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(17) . ?
C9 C10 1.397(16) . ?
C9 C14 1.508(16) . ?
C10 C11 1.522(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.55(2) . ?
C12 C15 1.540(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.560(18) . ?
C14 H14 1.0000 . ?
C14 C15 1.560(17) . ?
C15 C16 1.499(19) . ?
C15 C17 1.527(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.377(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.406(15) . ?
C22 C23 1.465(17) . ?
C23 C24 1.370(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.349(18) . ?
C26 C27 1.408(16) . ?
C26 C31 1.510(18) . ?
C27 C28 1.509(15) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(18) . ?
C29 H29 1.0000 . ?
C29 C30 1.560(18) . ?
C29 C32 1.53(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.565(18) . ?
C31 H31 1.0000 . ?
C31 C32 1.520(19) . ?
C32 C33 1.546(18) . ?
C32 C34 1.56(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 C1 C2 174.9(9) . . . . ?
Re1 N1 C1 C18 -11.2(14) . . . . ?
Re1 N1 C5 C4 -175.6(10) . . . . ?
Re1 N1 C5 C6 0.3(12) . . . . ?
Re1 N2 C6 C5 -2.2(12) . . . . ?
Re1 N2 C6 C7 176.8(9) . . . . ?
Re1 N2 C10 C9 -174.7(8) . . . . ?
Re1 N2 C10 C11 2.9(14) . . . . ?
Re2 N3 C18 C1 -22.2(12) . . . . ?
Re2 N3 C18 C19 164.3(8) . . . . ?
Re2 N3 C22 C21 -165.6(8) . . . . ?
Re2 N3 C22 C23 16.5(11) . . . . ?
Re2 N4 C23 C22 0.1(11) . . . . ?
Re2 N4 C23 C24 -177.8(8) . . . . ?
Re2 N4 C27 C26 176.1(8) . . . . ?
Re2 N4 C27 C28 -6.2(16) . . . . ?
N1 C1 C2 C3 4(2) . . . . ?
N1 C1 C18 N3 118.4(11) . . . . ?
N1 C1 C18 C19 -67.9(13) . . . . ?
N1 C5 C6 N2 1.3(14) . . . . ?
N1 C5 C6 C7 -177.7(10) . . . . ?
N2 C6 C7 C8 -3.6(18) . . . . ?
N2 C10 C11 C12 -176.7(10) . . . . ?
N3 C18 C19 C20 1.4(16) . . . . ?
N3 C22 C23 N4 -11.5(14) . . . . ?
N3 C22 C23 C24 166.4(10) . . . . ?
N4 C23 C24 C25 0.7(17) . . . . ?
N4 C27 C28 C29 178.9(11) . . . . ?
C1 N1 C5 C4 3.8(16) . . . . ?
C1 N1 C5 C6 179.7(9) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C1 C18 C19 C20 -172.2(10) . . . . ?
C2 C1 C18 N3 -67.3(14) . . . . ?
C2 C1 C18 C19 106.4(13) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C4 C5 C6 -178.1(13) . . . . ?
C4 C5 C6 N2 177.2(12) . . . . ?
C4 C5 C6 C7 -1.9(18) . . . . ?
C5 N1 C1 C2 -4.4(16) . . . . ?
C5 N1 C1 C18 169.4(9) . . . . ?
C5 C6 C7 C8 175.5(11) . . . . ?
C6 N2 C10 C9 -0.1(15) . . . . ?
C6 N2 C10 C11 177.5(10) . . . . ?
C6 C7 C8 C9 3.9(19) . . . . ?
C7 C8 C9 C10 -2.5(19) . . . . ?
C7 C8 C9 C14 -178.9(12) . . . . ?
C8 C9 C10 N2 0.6(17) . . . . ?
C8 C9 C10 C11 -177.1(11) . . . . ?
C8 C9 C14 C13 -136.3(13) . . . . ?
C8 C9 C14 C15 130.0(13) . . . . ?
C9 C10 C11 C12 1.0(15) . . . . ?
C9 C14 C15 C12 79.0(11) . . . . ?
C9 C14 C15 C16 -41.5(14) . . . . ?
C9 C14 C15 C17 -167.8(11) . . . . ?
C10 N2 C6 C5 -177.4(9) . . . . ?
C10 N2 C6 C7 1.6(15) . . . . ?
C10 C9 C14 C13 47.1(14) . . . . ?
C10 C9 C14 C15 -46.5(14) . . . . ?
C10 C11 C12 C13 -49.6(13) . . . . ?
C10 C11 C12 C15 47.2(14) . . . . ?
C11 C12 C13 C14 86.3(11) . . . . ?
C11 C12 C15 C14 -81.6(11) . . . . ?
C11 C12 C15 C16 38.8(16) . . . . ?
C11 C12 C15 C17 169.1(11) . . . . ?
C12 C13 C14 C9 -82.8(10) . . . . ?
C12 C13 C14 C15 27.6(9) . . . . ?
C13 C12 C15 C14 28.0(9) . . . . ?
C13 C12 C15 C16 148.4(11) . . . . ?
C13 C12 C15 C17 -81.3(12) . . . . ?
C13 C14 C15 C12 -27.8(9) . . . . ?
C13 C14 C15 C16 -148.3(11) . . . . ?
C13 C14 C15 C17 85.4(11) . . . . ?
C14 C9 C10 N2 177.3(10) . . . . ?
C14 C9 C10 C11 -0.4(15) . . . . ?
C15 C12 C13 C14 -28.0(9) . . . . ?
C18 N3 C22 C21 4.6(14) . . . . ?
C18 N3 C22 C23 -173.3(9) . . . . ?
C18 C1 C2 C3 -170.6(13) . . . . ?
C18 C19 C20 C21 1.5(18) . . . . ?
C19 C20 C21 C22 -1.4(19) . . . . ?
C20 C21 C22 N3 -1.7(17) . . . . ?
C20 C21 C22 C23 176.1(11) . . . . ?
C21 C22 C23 N4 170.6(10) . . . . ?
C21 C22 C23 C24 -11.5(16) . . . . ?
C22 N3 C18 C1 169.0(9) . . . . ?
C22 N3 C18 C19 -4.5(14) . . . . ?
C22 C23 C24 C25 -177.1(10) . . . . ?
C23 N4 C27 C26 0.9(17) . . . . ?
C23 N4 C27 C28 178.6(10) . . . . ?
C23 C24 C25 C26 1.9(18) . . . . ?
C24 C25 C26 C27 -3.0(18) . . . . ?
C24 C25 C26 C31 178.5(12) . . . . ?
C25 C26 C27 N4 1.6(18) . . . . ?
C25 C26 C27 C28 -176.2(11) . . . . ?
C25 C26 C31 C30 -134.3(13) . . . . ?
C25 C26 C31 C32 131.8(13) . . . . ?
C26 C27 C28 C29 -3.3(16) . . . . ?
C26 C31 C32 C29 78.8(12) . . . . ?
C26 C31 C32 C33 -41.6(17) . . . . ?
C26 C31 C32 C34 -166.1(13) . . . . ?
C27 N4 C23 C22 175.9(10) . . . . ?
C27 N4 C23 C24 -2.0(16) . . . . ?
C27 C26 C31 C30 47.1(15) . . . . ?
C27 C26 C31 C32 -46.7(16) . . . . ?
C27 C28 C29 C30 -45.9(14) . . . . ?
C27 C28 C29 C32 48.1(15) . . . . ?
C28 C29 C30 C31 84.7(11) . . . . ?
C28 C29 C32 C31 -79.8(11) . . . . ?
C28 C29 C32 C33 40.9(16) . . . . ?
C28 C29 C32 C34 168.8(12) . . . . ?
C29 C30 C31 C26 -84.9(11) . . . . ?
C29 C30 C31 C32 27.0(9) . . . . ?
C30 C29 C32 C31 27.6(9) . . . . ?
C30 C29 C32 C33 148.3(12) . . . . ?
C30 C29 C32 C34 -83.8(13) . . . . ?
C30 C31 C32 C29 -27.5(9) . . . . ?
C30 C31 C32 C33 -147.9(12) . . . . ?
C30 C31 C32 C34 87.6(13) . . . . ?
C31 C26 C27 N4 -179.7(11) . . . . ?
C31 C26 C27 C28 2.5(17) . . . . ?
C32 C29 C30 C31 -26.8(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.949(16)
2 0.051(16)
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 0.442 -0.043 0.185 247.5 81.7 '2 CH2Cl2'
2 0.558 0.457 0.815 247.5 76.5 '2 CH2Cl2'
