# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Re(CO)3(Q)Him
_database_code_depnum_ccdc_archive 'CCDC 2349883'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-imidazole-(quinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C15 H10 N3 O4 Re'
_chemical_formula_sum            'C15 H10 N3 O4 Re'
_chemical_formula_weight         482.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.44080(10)
_cell_length_b                   8.1893(2)
_cell_length_c                   12.2524(3)
_cell_angle_alpha                87.694(2)
_cell_angle_beta                 82.047(2)
_cell_angle_gamma                85.253(2)
_cell_volume                     736.57(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20082
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.7270
_cell_measurement_theta_min      2.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2021)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.913
_diffrn_reflns_theta_min         2.497
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             4824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+0.3435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C5(H5), C8(H8), C9(H9), C15(H15), C4(H4), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.15852(2) 0.75915(2) 0.30512(2) 0.00992(2) Uani 1 1 d . . . . .
O4 O 0.05179(17) 0.52899(16) 0.29179(11) 0.0110(3) Uani 1 1 d . . . . .
O3 O -0.1786(2) 0.97202(19) 0.25052(15) 0.0244(4) Uani 1 1 d . . . . .
C10 C 0.0564(3) 0.3025(2) 0.17356(18) 0.0147(4) Uani 1 1 d . . . . .
H10 H -0.006920 0.238933 0.230677 0.018 Uiso 1 1 calc R U . . .
N2 N 0.4000(2) 0.6005(2) 0.33712(14) 0.0113(3) Uani 1 1 d . . . . .
C6 C 0.3376(3) 0.5857(3) -0.08058(18) 0.0185(4) Uani 1 1 d . . . . .
H6 H 0.371685 0.547789 -0.153365 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3784(3) 0.7385(3) -0.05475(18) 0.0185(4) Uani 1 1 d . . . . .
H5 H 0.438270 0.807883 -0.109697 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2855(3) 0.9521(2) 0.30675(18) 0.0155(4) Uani 1 1 d . . . . .
O1 O 0.0182(2) 0.8058(2) 0.55094(13) 0.0238(3) Uani 1 1 d . . . . .
C8 C 0.1958(3) 0.3250(3) -0.01779(18) 0.0176(4) Uani 1 1 d . . . . .
H8 H 0.224931 0.279319 -0.088703 0.021 Uiso 1 1 calc R U . . .
N3 N 0.6846(2) 0.5154(2) 0.35245(15) 0.0142(3) Uani 1 1 d . . . . .
C3 C -0.0515(3) 0.8913(2) 0.27063(18) 0.0160(4) Uani 1 1 d . . . . .
C9 C 0.1055(3) 0.2375(3) 0.06774(19) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.075282 0.130007 0.055251 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2451(3) 0.4846(3) 0.00081(17) 0.0147(4) Uani 1 1 d . . . . .
C11 C 0.0997(2) 0.4579(2) 0.19470(17) 0.0110(4) Uani 1 1 d . . . . .
C12 C 0.1994(2) 0.5483(2) 0.10766(16) 0.0116(4) Uani 1 1 d . . . . .
C15 C 0.4084(3) 0.4342(2) 0.36403(17) 0.0133(4) Uani 1 1 d . . . . .
H15 H 0.307863 0.368228 0.374850 0.016 Uiso 1 1 calc R U . . .
C4 C 0.3309(3) 0.7913(3) 0.05357(18) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.361367 0.896804 0.070797 0.019 Uiso 1 1 calc R U . . .
N1 N 0.2450(2) 0.6999(2) 0.13329(14) 0.0119(3) Uani 1 1 d . . . . .
O2 O 0.3690(2) 1.06541(19) 0.30548(15) 0.0253(4) Uani 1 1 d . . . . .
C14 C 0.5845(3) 0.3810(3) 0.37239(17) 0.0147(4) Uani 1 1 d . . . . .
H14 H 0.629478 0.272110 0.388818 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5695(3) 0.6444(2) 0.33128(17) 0.0134(4) Uani 1 1 d . . . . .
H13 H 0.604414 0.752547 0.314402 0.016 Uiso 1 1 calc R U . . .
C1 C 0.0718(3) 0.7868(2) 0.45879(19) 0.0157(4) Uani 1 1 d . . . . .
H3 H 0.799(4) 0.518(3) 0.339(2) 0.024(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.1256(13) . ?
Re1 N2 2.1994(16) . ?
Re1 C2 1.909(2) . ?
Re1 C3 1.912(2) . ?
Re1 N1 2.1764(17) . ?
Re1 C1 1.920(2) . ?
O4 C11 1.336(2) . ?
O3 C3 1.158(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.411(3) . ?
C10 C11 1.381(3) . ?
N2 C15 1.387(2) . ?
N2 C13 1.331(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(3) . ?
C6 C7 1.411(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.401(3) . ?
C2 O2 1.157(2) . ?
O1 C1 1.156(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(3) . ?
C8 C7 1.421(3) . ?
N3 C14 1.375(3) . ?
N3 C13 1.344(3) . ?
N3 H3 0.84(3) . ?
C9 H9 0.9500 . ?
C7 C12 1.416(3) . ?
C11 C12 1.430(3) . ?
C12 N1 1.373(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(3) . ?
C4 H4 0.9500 . ?
C4 N1 1.331(3) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?

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
O4 Re1 N2 81.92(5) . . ?
O4 Re1 N1 76.78(6) . . ?
C2 Re1 O4 171.99(7) . . ?
C2 Re1 N2 91.82(7) . . ?
C2 Re1 C3 89.68(8) . . ?
C2 Re1 N1 97.78(8) . . ?
C2 Re1 C1 88.70(9) . . ?
C3 Re1 O4 96.37(7) . . ?
C3 Re1 N2 177.13(8) . . ?
C3 Re1 N1 92.56(8) . . ?
C3 Re1 C1 88.75(9) . . ?
N1 Re1 N2 84.81(6) . . ?
C1 Re1 O4 96.65(7) . . ?
C1 Re1 N2 93.73(7) . . ?
C1 Re1 N1 173.40(7) . . ?
C11 O4 Re1 115.19(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C15 N2 Re1 127.28(12) . . ?
C13 N2 Re1 126.68(13) . . ?
C13 N2 C15 106.02(16) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
O2 C2 Re1 177.08(18) . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C7 C8 H8 120.3 . . ?
C14 N3 H3 128.3(18) . . ?
C13 N3 C14 107.50(16) . . ?
C13 N3 H3 122.6(17) . . ?
O3 C3 Re1 179.4(2) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H9 119.0 . . ?
C6 C7 C8 124.4(2) . . ?
C6 C7 C12 116.98(19) . . ?
C12 C7 C8 118.62(19) . . ?
O4 C11 C10 123.55(18) . . ?
O4 C11 C12 118.18(17) . . ?
C10 C11 C12 118.27(18) . . ?
C7 C12 C11 121.22(18) . . ?
N1 C12 C7 122.42(18) . . ?
N1 C12 C11 116.35(17) . . ?
N2 C15 H15 125.6 . . ?
C14 C15 N2 108.76(17) . . ?
C14 C15 H15 125.6 . . ?
C5 C4 H4 118.6 . . ?
N1 C4 C5 122.8(2) . . ?
N1 C4 H4 118.6 . . ?
C12 N1 Re1 113.15(13) . . ?
C4 N1 Re1 128.47(14) . . ?
C4 N1 C12 118.38(18) . . ?
N3 C14 H14 126.6 . . ?
C15 C14 N3 106.73(18) . . ?
C15 C14 H14 126.6 . . ?
N2 C13 N3 110.99(17) . . ?
N2 C13 H13 124.5 . . ?
N3 C13 H13 124.5 . . ?
O1 C1 Re1 178.95(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C13 H13 O3 0.95 2.54 3.434(2) 156.3 1_655 yes
N3 H3 O4 0.84(3) 1.90(3) 2.740(2) 173(3) 1_655 yes

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 O4 C11 C10 174.43(14) . . . . ?
Re1 O4 C11 C12 -6.3(2) . . . . ?
Re1 N2 C15 C14 177.40(14) . . . . ?
Re1 N2 C13 N3 -177.94(13) . . . . ?
O4 C11 C12 C7 -176.17(16) . . . . ?
O4 C11 C12 N1 2.8(2) . . . . ?
C10 C11 C12 C7 3.2(3) . . . . ?
C10 C11 C12 N1 -177.85(16) . . . . ?
N2 C15 C14 N3 1.0(2) . . . . ?
C6 C5 C4 N1 -0.9(3) . . . . ?
C6 C7 C12 C11 177.63(17) . . . . ?
C6 C7 C12 N1 -1.3(3) . . . . ?
C5 C6 C7 C8 179.62(19) . . . . ?
C5 C6 C7 C12 -0.4(3) . . . . ?
C5 C4 N1 Re1 -179.67(14) . . . . ?
C5 C4 N1 C12 -0.7(3) . . . . ?
C8 C7 C12 C11 -2.4(3) . . . . ?
C8 C7 C12 N1 178.73(17) . . . . ?
C9 C10 C11 O4 177.60(17) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C9 C8 C7 C6 -179.92(19) . . . . ?
C9 C8 C7 C12 0.1(3) . . . . ?
C7 C6 C5 C4 1.4(3) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C7 C12 N1 Re1 -179.07(14) . . . . ?
C7 C12 N1 C4 1.8(3) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C11 C12 N1 Re1 2.0(2) . . . . ?
C11 C12 N1 C4 -177.14(16) . . . . ?
C15 N2 C13 N3 0.3(2) . . . . ?
C14 N3 C13 N2 0.4(2) . . . . ?
C13 N2 C15 C14 -0.8(2) . . . . ?
C13 N3 C14 C15 -0.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[re(co)3(ox)hphpz]-ch3cn
_database_code_depnum_ccdc_archive 'CCDC 2349886'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
;
_chemical_formula_moiety         'C21 H14 N3 O4 Re, 0.5(C2 H3 N)'
_chemical_formula_sum            'C22 H15.50 N3.50 O4 Re'
_chemical_formula_weight         579.08
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.26090(10)
_cell_length_b                   17.4450(2)
_cell_length_c                   23.0438(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5550(10)
_cell_angle_gamma                90
_cell_volume                     4116.94(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12549
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.8720
_cell_measurement_theta_min      3.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2021)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21389
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.875
_diffrn_reflns_theta_min         3.844
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3468
_reflns_number_total             3848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2021)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.037
_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)+(0.0350P)²+6.9866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C9(H9), C10(H10), C4(H4), C21(H21), C8(H8), C15(H15),
 C6(H6), C18(H18), C19(H19), C5(H5), C20(H20)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.82624(2) 0.26562(2) 0.11208(2) 0.01305(7) Uani 1 1 d . . . . .
C3 C 1.0048(4) 0.2413(2) 0.13560(18) 0.0246(9) Uani 1 1 d . . . . .
O4 O 0.7888(2) 0.16443(14) 0.06204(10) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.7204(3) 0.1159(2) 0.15092(14) 0.0146(7) Uani 1 1 d . . . . .
O3 O 1.1137(3) 0.23178(18) 0.14843(13) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.7413(3) 0.1053(2) 0.09083(15) 0.0160(7) Uani 1 1 d . . . . .
C14 C 0.4053(4) 0.3088(2) 0.08569(16) 0.0229(8) Uani 1 1 d . . . . .
H14 H 0.318312 0.308475 0.097613 0.027 Uiso 1 1 calc R U . . .
N2 N 0.6208(3) 0.29081(17) 0.08631(12) 0.0162(6) Uani 1 1 d . . . . .
C17 C 0.4355(4) 0.4336(2) -0.04678(15) 0.0201(8) Uani 1 1 d . . . . .
H17 H 0.526547 0.442915 -0.040628 0.024 Uiso 1 1 calc R U . . .
N1 N 0.7488(3) 0.18682(16) 0.17417(12) 0.0148(6) Uani 1 1 d . . . . .
O2 O 0.8500(3) 0.39761(16) 0.19910(12) 0.0345(7) Uani 1 1 d . . . . .
C9 C 0.6655(4) -0.0251(2) 0.10061(17) 0.0232(8) Uani 1 1 d . . . . .
H9 H 0.647245 -0.073386 0.082887 0.028 Uiso 1 1 calc R U . . .
O1 O 0.9505(3) 0.36421(17) 0.01969(11) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.8985(3) 0.3282(2) 0.05258(15) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.7132(3) 0.0346(2) 0.06661(15) 0.0187(7) Uani 1 1 d . . . . .
H10 H 0.726120 0.026014 0.026667 0.022 Uiso 1 1 calc R U . . .
C7 C 0.6723(3) 0.0559(2) 0.18484(15) 0.0171(7) Uani 1 1 d . . . . .
C2 C 0.8407(4) 0.3492(2) 0.16447(16) 0.0204(8) Uani 1 1 d . . . . .
C4 C 0.7330(3) 0.1997(2) 0.22990(14) 0.0175(7) Uani 1 1 d . . . . .
H4 H 0.753603 0.248913 0.245587 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2434(3) 0.3635(2) -0.02443(15) 0.0189(8) Uani 1 1 d . . . . .
H21 H 0.202280 0.325078 -0.002819 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4478(3) 0.3377(2) 0.03420(15) 0.0178(7) Uani 1 1 d . . . . .
C8 C 0.6447(4) -0.0159(2) 0.15828(16) 0.0224(8) Uani 1 1 d . . . . .
H8 H 0.612119 -0.057086 0.180143 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5154(4) 0.2806(2) 0.11628(16) 0.0215(8) Uani 1 1 d . . . . .
H15 H 0.515642 0.257135 0.153495 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6572(4) 0.0717(2) 0.24450(16) 0.0221(8) Uani 1 1 d . . . . .
H6 H 0.626607 0.032832 0.269086 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3754(4) 0.37749(19) -0.01390(14) 0.0170(7) Uani 1 1 d . . . . .
C18 C 0.3623(4) 0.4755(2) -0.08818(16) 0.0235(8) Uani 1 1 d . . . . .
H18 H 0.403137 0.513714 -0.110157 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2294(4) 0.4618(2) -0.09762(16) 0.0228(8) Uani 1 1 d . . . . .
H19 H 0.178920 0.491170 -0.125527 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6865(4) 0.1427(2) 0.26663(15) 0.0213(8) Uani 1 1 d . . . . .
H5 H 0.675722 0.153496 0.306453 0.026 Uiso 1 1 calc R U . . .
N3 N 0.5785(3) 0.32585(17) 0.03610(12) 0.0146(6) Uani 1 1 d . . . . .
C23 C 0.500000 0.4115(7) 0.250000 0.068(3) Uani 1 2 d S T P . .
N4 N 0.500000 0.3459(6) 0.250000 0.098(3) Uani 1 2 d S T P . .
C22 C 0.500000 0.4951(6) 0.250000 0.079(3) Uani 1 2 d S T P . .
H22A H 0.477296 0.513833 0.210568 0.119 Uiso 0.5 1 calc R U P A -1
H22B H 0.586970 0.513833 0.263066 0.119 Uiso 0.5 1 calc R U P A -1
H22C H 0.435734 0.513833 0.276366 0.119 Uiso 0.5 1 calc R U P A -1
C20 C 0.1705(4) 0.4050(2) -0.06614(16) 0.0233(8) Uani 1 1 d . . . . .
H20 H 0.080000 0.394603 -0.073207 0.028 Uiso 1 1 calc R U . . .
H3 H 0.633(4) 0.334(3) 0.005(2) 0.037(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C3 1.925(5) . ?
Re1 O4 2.130(2) . ?
Re1 N2 2.199(3) . ?
Re1 N1 2.170(3) . ?
Re1 C1 1.936(4) . ?
Re1 C2 1.893(4) . ?
C3 O3 1.150(5) . ?
O4 C11 1.335(4) . ?
C12 C11 1.426(5) . ?
C12 N1 1.372(4) . ?
C12 C7 1.413(5) . ?
C11 C10 1.377(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.384(5) . ?
C14 C15 1.385(5) . ?
N2 C15 1.331(5) . ?
N2 N3 1.356(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.404(5) . ?
C17 C18 1.385(5) . ?
N1 C4 1.323(4) . ?
O2 C2 1.162(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(5) . ?
C9 C8 1.368(5) . ?
O1 C1 1.142(4) . ?
C10 H10 0.9500 . ?
C7 C8 1.416(5) . ?
C7 C6 1.420(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.383(5) . ?
C21 C20 1.385(5) . ?
C13 C16 1.469(5) . ?
C13 N3 1.355(4) . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.365(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
C5 H5 0.9500 . ?
N3 H3 0.94(5) . ?
C23 N4 1.144(13) . ?
C23 C22 1.458(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20 0.9500 . ?

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
C3 Re1 O4 96.12(13) . . ?
C3 Re1 N2 178.59(14) . . ?
C3 Re1 N1 93.21(14) . . ?
C3 Re1 C1 85.63(16) . . ?
O4 Re1 N2 83.19(10) . . ?
O4 Re1 N1 76.75(10) . . ?
N1 Re1 N2 85.43(11) . . ?
C1 Re1 O4 98.50(12) . . ?
C1 Re1 N2 95.68(13) . . ?
C1 Re1 N1 174.98(14) . . ?
C2 Re1 C3 87.37(16) . . ?
C2 Re1 O4 171.06(12) . . ?
C2 Re1 N2 93.13(14) . . ?
C2 Re1 N1 94.87(13) . . ?
C2 Re1 C1 89.96(15) . . ?
O3 C3 Re1 175.3(4) . . ?
C11 O4 Re1 115.5(2) . . ?
N1 C12 C11 117.1(3) . . ?
N1 C12 C7 121.6(3) . . ?
C7 C12 C11 121.3(3) . . ?
O4 C11 C12 117.6(3) . . ?
O4 C11 C10 124.3(3) . . ?
C10 C11 C12 118.0(3) . . ?
C13 C14 H14 127.0 . . ?
C13 C14 C15 106.0(3) . . ?
C15 C14 H14 127.0 . . ?
C15 N2 Re1 129.0(2) . . ?
C15 N2 N3 106.0(3) . . ?
N3 N2 Re1 124.8(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.1(4) . . ?
C12 N1 Re1 113.0(2) . . ?
C4 N1 Re1 127.1(2) . . ?
C4 N1 C12 119.8(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.3(3) . . ?
O1 C1 Re1 174.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 C6 117.0(3) . . ?
C8 C7 C6 124.0(3) . . ?
O2 C2 Re1 176.3(3) . . ?
N1 C4 H4 119.0 . . ?
N1 C4 C5 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C14 C13 C16 130.3(3) . . ?
N3 C13 C14 106.3(3) . . ?
N3 C13 C16 123.3(3) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C14 C15 H15 124.7 . . ?
N2 C15 C14 110.6(3) . . ?
N2 C15 H15 124.7 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C17 C16 C13 121.2(3) . . ?
C21 C16 C17 119.1(3) . . ?
C21 C16 C13 119.6(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
N2 N3 H3 122(3) . . ?
C13 N3 N2 111.1(3) . . ?
C13 N3 H3 126(3) . . ?
N4 C23 C22 180.0 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?

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 O4 C11 C12 0.2(4) . . . . ?
Re1 O4 C11 C10 -178.6(3) . . . . ?
Re1 N2 C15 C14 175.9(3) . . . . ?
Re1 N2 N3 C13 -176.1(2) . . . . ?
Re1 N1 C4 C5 -177.3(3) . . . . ?
O4 C11 C10 C9 178.8(3) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C12 N1 C4 C5 -0.5(5) . . . . ?
C12 C7 C8 C9 0.1(5) . . . . ?
C12 C7 C6 C5 1.1(5) . . . . ?
C11 C12 N1 Re1 -1.9(4) . . . . ?
C11 C12 N1 C4 -179.1(3) . . . . ?
C11 C12 C7 C8 0.0(5) . . . . ?
C11 C12 C7 C6 178.8(3) . . . . ?
C14 C13 C16 C17 148.1(4) . . . . ?
C14 C13 C16 C21 -27.2(6) . . . . ?
C14 C13 N3 N2 0.0(4) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
N1 C12 C11 O4 1.1(5) . . . . ?
N1 C12 C11 C10 -179.9(3) . . . . ?
N1 C12 C7 C8 179.9(3) . . . . ?
N1 C12 C7 C6 -1.3(5) . . . . ?
N1 C4 C5 C6 0.3(6) . . . . ?
C10 C9 C8 C7 -0.2(6) . . . . ?
C7 C12 C11 O4 -179.0(3) . . . . ?
C7 C12 C11 C10 0.0(5) . . . . ?
C7 C12 N1 Re1 178.2(3) . . . . ?
C7 C12 N1 C4 1.0(5) . . . . ?
C7 C6 C5 C4 -0.6(6) . . . . ?
C13 C14 C15 N2 0.0(5) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C8 C7 C6 C5 179.8(4) . . . . ?
C15 C14 C13 C16 -177.1(4) . . . . ?
C15 C14 C13 N3 0.0(4) . . . . ?
C15 N2 N3 C13 0.0(4) . . . . ?
C6 C7 C8 C9 -178.6(4) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C16 C21 C20 C19 -0.5(5) . . . . ?
C16 C13 N3 N2 177.4(3) . . . . ?
C18 C17 C16 C21 1.5(5) . . . . ?
C18 C17 C16 C13 -173.8(3) . . . . ?
C18 C19 C20 C21 1.6(6) . . . . ?
N3 N2 C15 C14 0.0(4) . . . . ?
N3 C13 C16 C17 -28.6(5) . . . . ?
N3 C13 C16 C21 156.1(3) . . . . ?
C20 C21 C16 C17 -1.0(5) . . . . ?
C20 C21 C16 C13 174.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-re(co)3(Q)hdmpz
_database_code_depnum_ccdc_archive 'CCDC 2349885'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(3,5-dimethylpyrazole)-(quinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C17 H14 N3 O4 Re'
_chemical_formula_sum            'C17 H14 N3 O4 Re'
_chemical_formula_weight         510.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H14 N3 O4 Re1'
_chemical_oxdiff_usercomment     'yellow block, Mo, 100K, 0.18x0.08x0.05'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1183(2)
_cell_length_b                   20.2662(4)
_cell_length_c                   10.2281(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.549(2)
_cell_angle_gamma                90
_cell_volume                     1674.92(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.1220
_cell_measurement_theta_min      2.0050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.392
_diffrn_reflns_theta_min         2.010
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00   7.00   1.00   10.00    --  -22.92 -77.00 120.00   49
  2  ω    -53.00  21.00   1.00   10.00    --  -22.92  77.00-150.00   74
  3  ω      6.00  94.00   1.00   10.00    --   25.58  57.00  30.00   88
  4  ω    -45.00  70.00   1.00   10.00    --   25.58 -19.00  30.00  115
  5  ω     39.00  79.00   1.00   10.00    --   25.58 178.00  90.00   40
  6  ω      5.00  91.00   1.00   10.00    --   25.58  57.00 120.00   86
  7  ω     22.00  64.00   1.00   10.00    --   25.58 -99.00 150.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0747682000
_diffrn_orient_matrix_UB_12      -0.0028608000
_diffrn_orient_matrix_UB_13      -0.0416104000
_diffrn_orient_matrix_UB_21      -0.0458900000
_diffrn_orient_matrix_UB_22      0.0026853000
_diffrn_orient_matrix_UB_23      0.0553285000
_diffrn_orient_matrix_UB_31      -0.0026584000
_diffrn_orient_matrix_UB_32      0.0347935000
_diffrn_orient_matrix_UB_33      -0.0077152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4529
_reflns_number_total             5186
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.083
_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)+(0.0165P)²+1.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C10(H10), C6(H6), C5(H5), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.02991(2) 0.14563(2) 0.36618(2) 0.01188(4) Uani 1 1 d . . . . .
N2 N 0.2514(3) 0.11107(11) 0.4885(2) 0.0138(5) Uani 1 1 d . . . . .
O2 O 0.1197(3) 0.29226(10) 0.3490(2) 0.0221(5) Uani 1 1 d . . . . .
C2 C 0.0893(4) 0.23649(15) 0.3581(3) 0.0156(6) Uani 1 1 d . . . . .
O4 O -0.0176(3) 0.04189(9) 0.35825(19) 0.0128(4) Uani 1 1 d . . . . .
C14 C 0.4837(4) 0.09367(15) 0.6222(3) 0.0183(6) Uani 1 1 d . . . . .
H14 H 0.588220 0.100848 0.670221 0.022 Uiso 1 1 calc R U . . .
N3 N 0.2545(3) 0.04823(12) 0.5375(2) 0.0148(5) Uani 1 1 d . . . . .
C3 C -0.1690(4) 0.16844(15) 0.2586(3) 0.0171(6) Uani 1 1 d . . . . .
O1 O -0.1463(3) 0.18840(11) 0.6051(2) 0.0238(5) Uani 1 1 d . . . . .
C4 C 0.2566(4) 0.14865(14) 0.1313(3) 0.0171(6) Uani 1 1 d . . . . .
H4 H 0.270499 0.194294 0.150475 0.020 Uiso 1 1 calc R U . . .
C11 C 0.0463(4) 0.01046(14) 0.2604(3) 0.0125(5) Uani 1 1 d . . . . .
C12 C 0.1444(4) 0.04615(14) 0.1771(3) 0.0138(6) Uani 1 1 d . . . . .
N1 N 0.1628(3) 0.11257(11) 0.2039(2) 0.0134(5) Uani 1 1 d . . . . .
C10 C 0.0247(4) -0.05677(14) 0.2355(3) 0.0155(6) Uani 1 1 d . . . . .
H10 H -0.042807 -0.082066 0.287521 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3930(4) 0.13901(14) 0.5410(3) 0.0170(6) Uani 1 1 d . . . . .
C17 C 0.4404(4) 0.20781(15) 0.5073(4) 0.0244(7) Uani 1 1 d . . . . .
H17A H 0.445222 0.211353 0.412177 0.037 Uiso 1 1 calc R U . . .
H17B H 0.549054 0.218346 0.552661 0.037 Uiso 1 1 calc R U . . .
H17C H 0.357816 0.238827 0.534889 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3173(4) 0.05628(16) -0.0017(3) 0.0199(6) Uani 1 1 d . . . . .
H6 H 0.369411 0.037872 -0.072540 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3357(4) 0.12167(16) 0.0274(3) 0.0199(6) Uani 1 1 d . . . . .
H5 H 0.401808 0.148846 -0.022307 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3908(4) 0.03620(15) 0.6187(3) 0.0163(6) Uani 1 1 d . . . . .
C9 C 0.1017(4) -0.08760(15) 0.1341(3) 0.0189(6) Uani 1 1 d . . . . .
H9 H 0.086857 -0.133675 0.120415 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2202(4) 0.01580(14) 0.0739(3) 0.0155(6) Uani 1 1 d . . . . .
C8 C 0.1974(4) -0.05315(15) 0.0545(3) 0.0185(6) Uani 1 1 d . . . . .
H8 H 0.248106 -0.075180 -0.013091 0.022 Uiso 1 1 calc R U . . .
O3 O -0.2897(3) 0.18281(11) 0.1968(2) 0.0266(5) Uani 1 1 d . . . . .
C1 C -0.0815(4) 0.17021(14) 0.5164(3) 0.0158(6) Uani 1 1 d . . . . .
C16 C 0.4201(4) -0.02927(15) 0.6828(3) 0.0197(6) Uani 1 1 d . . . . .
H16A H 0.526899 -0.028829 0.736386 0.030 Uiso 1 1 calc R U . . .
H16B H 0.421087 -0.063543 0.615296 0.030 Uiso 1 1 calc R U . . .
H16C H 0.331594 -0.038520 0.738905 0.030 Uiso 1 1 calc R U . . .
H3 H 0.173(4) 0.0229(16) 0.521(3) 0.021(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.203(2) . ?
Re1 C2 1.907(3) . ?
Re1 O4 2.1375(19) . ?
Re1 C3 1.921(3) . ?
Re1 N1 2.171(2) . ?
Re1 C1 1.922(3) . ?
N2 N3 1.368(3) . ?
N2 C15 1.346(4) . ?
O2 C2 1.163(3) . ?
O4 C11 1.333(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(4) . ?
C14 C13 1.386(4) . ?
N3 C13 1.340(4) . ?
N3 H3 0.84(3) . ?
C3 O3 1.151(4) . ?
O1 C1 1.153(4) . ?
C4 H4 0.9500 . ?
C4 N1 1.333(4) . ?
C4 C5 1.404(4) . ?
C11 C12 1.420(4) . ?
C11 C10 1.394(4) . ?
C12 N1 1.379(4) . ?
C12 C7 1.413(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.408(4) . ?
C15 C17 1.496(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.363(4) . ?
C6 C7 1.418(4) . ?
C5 H5 0.9500 . ?
C13 C16 1.489(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(4) . ?
C7 C8 1.421(4) . ?
C8 H8 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C2 Re1 N2 97.78(11) . . ?
C2 Re1 O4 173.37(10) . . ?
C2 Re1 C3 86.85(13) . . ?
C2 Re1 N1 96.79(11) . . ?
C2 Re1 C1 85.70(12) . . ?
O4 Re1 N2 80.98(8) . . ?
O4 Re1 N1 76.62(8) . . ?
C3 Re1 N2 175.36(11) . . ?
C3 Re1 O4 94.38(10) . . ?
C3 Re1 N1 95.08(11) . . ?
C3 Re1 C1 87.78(13) . . ?
N1 Re1 N2 84.10(9) . . ?
C1 Re1 N2 92.86(11) . . ?
C1 Re1 O4 100.84(10) . . ?
C1 Re1 N1 176.30(10) . . ?
N3 N2 Re1 119.25(18) . . ?
C15 N2 Re1 135.4(2) . . ?
C15 N2 N3 105.1(2) . . ?
O2 C2 Re1 177.0(3) . . ?
C11 O4 Re1 114.63(17) . . ?
C15 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
C13 C14 C15 106.5(3) . . ?
N2 N3 H3 120(2) . . ?
C13 N3 N2 112.4(2) . . ?
C13 N3 H3 127(2) . . ?
O3 C3 Re1 178.3(3) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C5 122.4(3) . . ?
C5 C4 H4 118.8 . . ?
O4 C11 C12 119.3(2) . . ?
O4 C11 C10 123.6(3) . . ?
C10 C11 C12 117.1(3) . . ?
N1 C12 C11 115.7(3) . . ?
N1 C12 C7 121.8(3) . . ?
C7 C12 C11 122.5(3) . . ?
C4 N1 Re1 127.6(2) . . ?
C4 N1 C12 118.7(3) . . ?
C12 N1 Re1 113.68(19) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.7(3) . . ?
C9 C10 H10 119.6 . . ?
N2 C15 C14 109.9(3) . . ?
N2 C15 C17 121.9(3) . . ?
C14 C15 C17 128.1(3) . . ?
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 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C14 C13 C16 132.4(3) . . ?
N3 C13 C14 106.1(3) . . ?
N3 C13 C16 121.5(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C8 C9 H9 119.0 . . ?
C12 C7 C6 117.4(3) . . ?
C12 C7 C8 118.2(3) . . ?
C6 C7 C8 124.4(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
O1 C1 Re1 176.3(3) . . ?
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 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O1 0.95 2.53 3.412(4) 155.0 4_665 yes
C17 H17B O1 0.98 2.55 3.430(4) 149.0 1_655 yes
C5 H5 O2 0.95 2.60 3.536(4) 170.4 4_665 yes

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 N3 C13 -174.71(19) . . . . ?
Re1 N2 C15 C14 174.1(2) . . . . ?
Re1 N2 C15 C17 -8.4(5) . . . . ?
Re1 O4 C11 C12 3.3(3) . . . . ?
Re1 O4 C11 C10 -177.8(2) . . . . ?
N2 N3 C13 C14 -0.8(3) . . . . ?
N2 N3 C13 C16 -179.7(3) . . . . ?
O4 C11 C12 N1 -1.3(4) . . . . ?
O4 C11 C12 C7 178.1(3) . . . . ?
O4 C11 C10 C9 -177.1(3) . . . . ?
N3 N2 C15 C14 0.1(3) . . . . ?
N3 N2 C15 C17 177.5(3) . . . . ?
C11 C12 N1 Re1 -1.3(3) . . . . ?
C11 C12 N1 C4 178.5(3) . . . . ?
C11 C12 C7 C6 -179.1(3) . . . . ?
C11 C12 C7 C8 -0.5(4) . . . . ?
C11 C10 C9 C8 -1.4(5) . . . . ?
C12 C11 C10 C9 1.8(4) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
N1 C4 C5 C6 0.0(5) . . . . ?
N1 C12 C7 C6 0.2(4) . . . . ?
N1 C12 C7 C8 178.8(3) . . . . ?
C10 C11 C12 N1 179.7(2) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C15 N2 N3 C13 0.5(3) . . . . ?
C15 C14 C13 N3 0.8(3) . . . . ?
C15 C14 C13 C16 179.5(3) . . . . ?
C6 C7 C8 C9 179.5(3) . . . . ?
C5 C4 N1 Re1 -179.4(2) . . . . ?
C5 C4 N1 C12 0.8(4) . . . . ?
C5 C6 C7 C12 0.6(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C13 C14 C15 N2 -0.6(4) . . . . ?
C13 C14 C15 C17 -177.8(3) . . . . ?
C7 C12 N1 Re1 179.2(2) . . . . ?
C7 C12 N1 C4 -1.0(4) . . . . ?
C7 C6 C5 C4 -0.8(5) . . . . ?

_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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-re(co)3(Q)mehim
_database_code_depnum_ccdc_archive 'CCDC 2349884'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(2-methylimidazole)-(quinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C16 H12 N3 O4 Re'
_chemical_formula_sum            'C16 H12 N3 O4 Re'
_chemical_formula_weight         496.49
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.03930(10)
_cell_length_b                   9.47380(10)
_cell_length_c                   14.18770(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.3400(10)
_cell_angle_gamma                90
_cell_volume                     1584.00(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32961
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.0380
_cell_measurement_theta_min      3.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.000
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2793
_reflns_number_total             3034
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.047
_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)+(0.0248P)²+2.2520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C14(H14), C4(H4), C10(H10), C6(H6), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.71428(2) 0.33329(2) 0.22206(2) 0.01437(5) Uani 1 1 d . . . . .
O4 O 0.67893(16) 0.3646(2) 0.35354(14) 0.0180(4) Uani 1 1 d . . . . .
O2 O 0.77994(16) 0.3516(2) 0.03928(15) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.87939(17) 0.0855(2) 0.31727(16) 0.0279(5) Uani 1 1 d . . . . .
O1 O 0.53272(16) 0.1063(2) 0.11510(16) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.60340(18) 0.5165(3) 0.15955(17) 0.0179(5) Uani 1 1 d . . . . .
N1 N 0.83673(17) 0.4929(3) 0.31191(17) 0.0164(5) Uani 1 1 d . . . . .
N3 N 0.4720(2) 0.6781(3) 0.12248(19) 0.0204(5) Uani 1 1 d . . . . .
C12 C 0.8251(2) 0.5352(3) 0.3994(2) 0.0167(6) Uani 1 1 d . . . . .
C3 C 0.8178(3) 0.1796(3) 0.2828(2) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.7527(2) 0.3389(3) 0.1064(2) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.9847(2) 0.6631(3) 0.3512(2) 0.0227(7) Uani 1 1 d . . . . .
H5 H 1.039012 0.706201 0.332311 0.027 Uiso 1 1 calc R U . . .
C11 C 0.7405(2) 0.4639(3) 0.4200(2) 0.0174(6) Uani 1 1 d . . . . .
C15 C 0.6398(2) 0.6395(3) 0.1312(2) 0.0217(6) Uani 1 1 d . . . . .
H15 H 0.710520 0.651336 0.127948 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4204(2) 0.4413(4) 0.1650(2) 0.0249(7) Uani 1 1 d . . . . .
H16A H 0.397525 0.370218 0.109485 0.037 Uiso 1 1 calc R U . . .
H16B H 0.353036 0.491344 0.161382 0.037 Uiso 1 1 calc R U . . .
H16C H 0.458398 0.394771 0.232917 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5595(2) 0.7404(3) 0.1089(2) 0.0226(6) Uani 1 1 d . . . . .
H14 H 0.563000 0.834937 0.088063 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8935(2) 0.6423(3) 0.4667(2) 0.0201(6) Uani 1 1 d . . . . .
C4 C 0.9155(2) 0.5548(3) 0.2899(2) 0.0204(6) Uani 1 1 d . . . . .
H4 H 0.924986 0.524326 0.230295 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7294(2) 0.4997(3) 0.5095(2) 0.0202(6) Uani 1 1 d . . . . .
H10 H 0.673676 0.454022 0.525176 0.024 Uiso 1 1 calc R U . . .
C1 C 0.5988(2) 0.1941(3) 0.1539(2) 0.0206(6) Uani 1 1 d . . . . .
C6 C 0.9743(2) 0.7070(4) 0.4384(2) 0.0242(6) Uani 1 1 d . . . . .
H6 H 1.021086 0.780895 0.479996 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4995(2) 0.5436(3) 0.1514(2) 0.0185(6) Uani 1 1 d . . . . .
C8 C 0.8789(2) 0.6758(3) 0.5568(2) 0.0235(7) Uani 1 1 d . . . . .
H8 H 0.923287 0.747781 0.602835 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7994(2) 0.6028(3) 0.5776(2) 0.0225(6) Uani 1 1 d . . . . .
H9 H 0.791742 0.623064 0.639855 0.027 Uiso 1 1 calc R U . . .
H3 H 0.415(3) 0.720(4) 0.121(3) 0.032(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.1251(18) . ?
Re1 N2 2.189(2) . ?
Re1 N1 2.172(2) . ?
Re1 C3 1.920(3) . ?
Re1 C2 1.910(3) . ?
Re1 C1 1.922(3) . ?
O4 C11 1.331(3) . ?
O2 C2 1.157(4) . ?
O3 C3 1.159(4) . ?
O1 C1 1.154(4) . ?
N2 C15 1.381(4) . ?
N2 C13 1.335(3) . ?
N1 C12 1.372(3) . ?
N1 C4 1.331(3) . ?
N3 C14 1.369(4) . ?
N3 C13 1.340(4) . ?
N3 H3 0.83(4) . ?
C12 C11 1.427(4) . ?
C12 C7 1.417(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(4) . ?
C5 C6 1.366(4) . ?
C11 C10 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.352(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.487(4) . ?
C14 H14 0.9500 . ?
C7 C6 1.417(4) . ?
C7 C8 1.408(4) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.402(4) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?

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
O4 Re1 N2 83.76(8) . . ?
O4 Re1 N1 76.64(8) . . ?
N1 Re1 N2 83.00(9) . . ?
C3 Re1 O4 94.99(10) . . ?
C3 Re1 N2 176.71(10) . . ?
C3 Re1 N1 93.76(11) . . ?
C3 Re1 C1 87.39(13) . . ?
C2 Re1 O4 170.11(10) . . ?
C2 Re1 N2 90.01(10) . . ?
C2 Re1 N1 95.03(10) . . ?
C2 Re1 C3 90.82(12) . . ?
C2 Re1 C1 91.36(12) . . ?
C1 Re1 O4 96.88(10) . . ?
C1 Re1 N2 95.77(11) . . ?
C1 Re1 N1 173.49(10) . . ?
C11 O4 Re1 115.42(16) . . ?
C15 N2 Re1 122.50(18) . . ?
C13 N2 Re1 131.1(2) . . ?
C13 N2 C15 105.9(2) . . ?
C12 N1 Re1 113.32(17) . . ?
C4 N1 Re1 128.04(19) . . ?
C4 N1 C12 118.6(2) . . ?
C14 N3 H3 125(3) . . ?
C13 N3 C14 108.9(2) . . ?
C13 N3 H3 126(3) . . ?
N1 C12 C11 116.2(2) . . ?
N1 C12 C7 122.5(2) . . ?
C7 C12 C11 121.3(2) . . ?
O3 C3 Re1 178.5(3) . . ?
O2 C2 Re1 175.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
O4 C11 C12 118.3(2) . . ?
O4 C11 C10 123.9(2) . . ?
C10 C11 C12 117.8(3) . . ?
N2 C15 H15 125.1 . . ?
C14 C15 N2 109.7(3) . . ?
C14 C15 H15 125.1 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
N3 C14 H14 127.2 . . ?
C15 C14 N3 105.7(3) . . ?
C15 C14 H14 127.2 . . ?
C6 C7 C12 116.7(3) . . ?
C8 C7 C12 118.8(3) . . ?
C8 C7 C6 124.5(3) . . ?
N1 C4 C5 122.3(3) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
O1 C1 Re1 177.2(3) . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N2 C13 N3 109.8(3) . . ?
N2 C13 C16 126.7(3) . . ?
N3 C13 C16 123.4(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?

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 O4 C11 C12 -2.1(3) . . . . ?
Re1 O4 C11 C10 179.7(2) . . . . ?
Re1 N2 C15 C14 -171.75(19) . . . . ?
Re1 N2 C13 N3 170.69(18) . . . . ?
Re1 N2 C13 C16 -13.0(4) . . . . ?
Re1 N1 C12 C11 3.2(3) . . . . ?
Re1 N1 C12 C7 -177.5(2) . . . . ?
Re1 N1 C4 C5 175.8(2) . . . . ?
O4 C11 C10 C9 178.2(3) . . . . ?
N2 C15 C14 N3 -0.7(3) . . . . ?
N1 C12 C11 O4 -0.8(4) . . . . ?
N1 C12 C11 C10 177.5(2) . . . . ?
N1 C12 C7 C6 1.2(4) . . . . ?
N1 C12 C7 C8 -177.7(3) . . . . ?
C12 N1 C4 C5 -1.4(4) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C12 C7 C6 C5 -1.4(4) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C11 C12 C7 C6 -179.5(3) . . . . ?
C11 C12 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 2.2(5) . . . . ?
C15 N2 C13 N3 -1.8(3) . . . . ?
C15 N2 C13 C16 174.5(3) . . . . ?
C14 N3 C13 N2 1.4(3) . . . . ?
C14 N3 C13 C16 -175.1(3) . . . . ?
C7 C12 C11 O4 179.8(2) . . . . ?
C7 C12 C11 C10 -1.8(4) . . . . ?
C7 C8 C9 C10 -2.5(5) . . . . ?
C4 N1 C12 C11 -179.2(3) . . . . ?
C4 N1 C12 C7 0.2(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C6 C5 C4 N1 1.3(5) . . . . ?
C6 C7 C8 C9 -178.3(3) . . . . ?
C13 N2 C15 C14 1.5(3) . . . . ?
C13 N3 C14 C15 -0.4(3) . . . . ?
C8 C7 C6 C5 177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-re(co)3(meQ)him
_database_code_depnum_ccdc_archive 'CCDC 2349887'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-imidazole-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C16 H12 N3 O4 Re'
_chemical_formula_sum            'C16 H12 N3 O4 Re'
_chemical_formula_weight         496.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H12 N3 O4 Re1'
_chemical_oxdiff_usercomment     'orange plate, Cu, 100K, 0.10x0.06x0.02'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.37137(15)
_cell_length_b                   8.22667(18)
_cell_length_c                   12.8439(4)
_cell_angle_alpha                104.939(2)
_cell_angle_beta                 94.720(2)
_cell_angle_gamma                93.3929(17)
_cell_volume                     747.38(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14606
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.4500
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.541
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  21.00   1.00    1.00    --    0.00 -57.00   0.00   90
  2  ω    -26.00  72.00   1.00    1.00    --    0.00  37.00 -90.00   98
  3  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00  90.00   51
  4  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00  60.00   51
  5  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -60.00   90
  6  ω     31.00 121.00   1.00    1.00    --   54.00  64.00 -20.50   90
  7  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-150.00   90
  8  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  60.00   90
  9  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  30.00   90
 10  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00-150.00  100
 11  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   90
 12  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 -90.00   90
 13  ω     33.00 123.00   1.00    1.00    --   54.00  57.00  90.00   90
 14  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-180.00   90
 15  ω     31.00 121.00   1.00    1.00    --   54.00  64.00 142.04   90
 16  ω      6.00  96.00   1.00    1.00    --   54.00 -99.00 -60.00   90
 17  ω     33.00 123.00   1.00    1.00    --   54.00  57.00 120.00   90
 18  ω    -15.00  75.00   1.00    1.00    --   54.00 -57.00  90.00   90
 19  ω     32.00 122.00   1.00    1.00    --   54.00  63.00-122.69   90
 20  ω    -16.00  84.00   1.00    1.00    --   54.00 -77.00   0.00  100
 21  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -30.00   92
 22  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  60.00   90
 23  ω     86.00 176.00   1.00    1.00    --  108.00  63.00-180.00   90
 24  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -60.00   90
 25  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-120.00   92
 26  ω     86.00 178.00   1.00    1.00    --  108.00  50.00  30.00   92
 27  ω     87.00 178.00   1.00    1.00    --  108.00  52.00 -38.84   91
 28  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -90.00   90
 29  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00-180.00   71
 30  ω     36.00 109.00   1.00    1.00    --  108.00-111.00-180.00   73
 31  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 -30.00   90
 32  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-150.00   92
 33  ω     86.00 176.00   1.00    1.00    --  108.00  61.00  73.91   90
 34  ω     86.00 178.00   1.00    1.00    --  108.00  50.00-180.00   92
 35  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 120.00   92
 36  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  90.00   90
 37  ω     36.00 109.00   1.00    1.00    --  108.00-111.00 -60.00   73
 38  ω     86.00 176.00   1.00    1.00    --  108.00  63.00  30.00   90
 39  ω     86.00 178.00   1.00    1.00    --  108.00  50.00   0.00   92
 40  ω     40.00 130.00   1.00    1.00    --  108.00 -63.00 -30.00   90
 41  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00 -30.00   71
 42  ω     82.00 178.00   1.00    1.00    --  108.00  37.00  30.00   96
 43  ω     86.00 176.00   1.00    1.00    --  108.00  63.00-120.00   90
 44  ω     36.00 107.00   1.00    1.00    --  108.00 -91.00  30.00   71
 45  ω    104.00 178.00   1.00    1.00    --  108.00 111.00   0.00   74
 46  ω     86.00 178.00   1.00    1.00    --  108.00  50.00  60.00   92
 47  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 120.00   90
 48  ω     38.00 138.00   1.00    1.00    --  108.00 -77.00  90.00  100
 49  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -90.00   92
 50  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 150.00   92
 51  ω     86.00 176.00   1.00    1.00    --  108.00  63.00   0.00   90
 52  ω     86.00 176.00   1.00    1.00    --  108.00  63.00 150.00   90
 53  ω     86.00 178.00   1.00    1.00    --  108.00  50.00 -60.00   92
 54  ω     82.00 178.00   1.00    1.00    --  108.00  37.00-120.00   96
 55  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-120.00  146
 56  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-150.00  146
 57  ω    -21.00  30.00   1.00    1.00    --    0.00 -77.00 150.00   51
 58  ω    -73.00  73.00   1.00    1.00    --    0.00   0.00-180.00  146
 59  ω     28.00 126.00   1.00    1.00    --   54.00  37.00 -30.00   98
 60  ω     10.00 127.00   1.00    1.00    --   54.00  19.00  60.00  117
 61  ω     33.00 123.00   1.00    1.00    --   54.00  57.00-120.00   90
 62  ω    -19.00 127.00   1.00    1.00    --   54.00   0.00-150.00  146
 63  ω    -19.00 127.00   1.00    1.00    --   54.00   0.00-180.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057453000
_diffrn_orient_matrix_UB_12      -0.1562381000
_diffrn_orient_matrix_UB_13      -0.0007273000
_diffrn_orient_matrix_UB_21      0.1812996000
_diffrn_orient_matrix_UB_22      0.1123493000
_diffrn_orient_matrix_UB_23      0.0253534000
_diffrn_orient_matrix_UB_31      -0.0152574000
_diffrn_orient_matrix_UB_32      0.0281997000
_diffrn_orient_matrix_UB_33      0.1221751000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2735
_reflns_number_total             2824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0159
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+0.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C8(H8), C10(H10), C6(H6), C16(H16), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.15844(2) 0.26441(2) 0.65390(2) 0.00964(5) Uani 1 1 d . . . . .
O4 O 0.0612(2) 0.5008(2) 0.72421(16) 0.0124(4) Uani 1 1 d . . . . .
C3 C -0.0511(4) 0.1287(3) 0.6694(2) 0.0130(5) Uani 1 1 d . . . . .
O3 O -0.1775(2) 0.0461(2) 0.68167(17) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.0021(3) 0.2708(2) 0.42563(17) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4055(3) 0.4252(3) 0.65207(19) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.2698(3) 0.0618(3) 0.5896(2) 0.0137(5) Uani 1 1 d . . . . .
O2 O 0.3370(2) -0.0578(2) 0.55004(17) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.2462(3) 0.3081(3) 0.82855(19) 0.0119(4) Uani 1 1 d . . . . .
C1 C 0.0621(3) 0.2661(3) 0.5107(3) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.6945(3) 0.5137(3) 0.6567(2) 0.0138(5) Uani 1 1 d . . . . .
C4 C 0.3253(4) 0.2047(4) 0.8810(3) 0.0166(6) Uani 1 1 d . . . . .
C11 C 0.1099(3) 0.5651(3) 0.8298(2) 0.0143(5) Uani 1 1 d . . . . .
C12 C 0.2035(3) 0.4630(3) 0.8886(2) 0.0140(5) Uani 1 1 d . . . . .
C15 C 0.5946(4) 0.6485(3) 0.6539(3) 0.0176(6) Uani 1 1 d . . . . .
H15 H 0.641068 0.758908 0.654191 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5767(3) 0.3821(3) 0.6552(2) 0.0128(5) Uani 1 1 d . . . . .
H14 H 0.610856 0.272994 0.656326 0.015 Uiso 1 1 calc R U . . .
C5 C 0.3643(4) 0.2547(4) 0.9951(3) 0.0211(6) Uani 1 1 d . . . . .
H5 H 0.418445 0.179312 1.031010 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2000(4) 0.6846(4) 1.0561(3) 0.0217(6) Uani 1 1 d . . . . .
H8 H 0.227065 0.725282 1.132366 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2432(4) 0.5209(4) 1.0019(3) 0.0184(6) Uani 1 1 d . . . . .
C13 C 0.3738(4) 0.0362(4) 0.8182(3) 0.0224(6) Uani 1 1 d . . . . .
H13A H 0.267032 -0.023727 0.770214 0.034 Uiso 1 1 calc R U . . .
H13B H 0.412769 -0.029786 0.868346 0.034 Uiso 1 1 calc R U . . .
H13C H 0.473614 0.051588 0.774791 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0730(4) 0.7253(3) 0.8859(3) 0.0188(6) Uani 1 1 d . . . . .
H10 H 0.015664 0.796396 0.847824 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3257(4) 0.4082(4) 1.0540(3) 0.0210(6) Uani 1 1 d . . . . .
H6 H 0.354070 0.440217 1.130364 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4167(4) 0.5932(3) 0.6505(2) 0.0158(6) Uani 1 1 d . . . . .
H16 H 0.315848 0.659130 0.647446 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1191(4) 0.7842(4) 0.9982(3) 0.0229(7) Uani 1 1 d . . . . .
H9 H 0.093787 0.895184 1.034784 0.027 Uiso 1 1 calc R U . . .
H3 H 0.810(4) 0.517(4) 0.670(3) 0.014(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.1162(17) . ?
Re1 C3 1.906(3) . ?
Re1 N2 2.192(2) . ?
Re1 C2 1.923(3) . ?
Re1 N1 2.213(2) . ?
Re1 C1 1.920(3) . ?
O4 C11 1.332(3) . ?
C3 O3 1.166(3) . ?
O1 C1 1.155(4) . ?
N2 C14 1.331(3) . ?
N2 C16 1.385(3) . ?
C2 O2 1.146(3) . ?
N1 C4 1.344(3) . ?
N1 C12 1.378(4) . ?
N3 C15 1.374(3) . ?
N3 C14 1.343(3) . ?
N3 H3 0.85(3) . ?
C4 C5 1.417(4) . ?
C4 C13 1.493(4) . ?
C11 C12 1.436(4) . ?
C11 C10 1.384(4) . ?
C12 C7 1.410(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.356(4) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.354(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.415(4) . ?
C8 C9 1.371(5) . ?
C7 C6 1.412(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.404(5) . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?

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
O4 Re1 N2 81.83(7) . . ?
O4 Re1 N1 76.70(8) . . ?
C3 Re1 O4 96.65(9) . . ?
C3 Re1 N2 174.77(10) . . ?
C3 Re1 C2 89.07(11) . . ?
C3 Re1 N1 89.67(10) . . ?
C3 Re1 C1 91.31(11) . . ?
N2 Re1 N1 85.11(8) . . ?
C2 Re1 O4 174.25(8) . . ?
C2 Re1 N2 92.43(9) . . ?
C2 Re1 N1 102.79(10) . . ?
C1 Re1 O4 92.52(9) . . ?
C1 Re1 N2 93.75(10) . . ?
C1 Re1 C2 87.96(12) . . ?
C1 Re1 N1 169.22(9) . . ?
C11 O4 Re1 115.79(15) . . ?
O3 C3 Re1 178.2(2) . . ?
C14 N2 Re1 126.80(17) . . ?
C14 N2 C16 105.8(2) . . ?
C16 N2 Re1 127.37(17) . . ?
O2 C2 Re1 178.9(2) . . ?
C4 N1 Re1 129.4(2) . . ?
C4 N1 C12 118.4(2) . . ?
C12 N1 Re1 112.17(17) . . ?
O1 C1 Re1 178.3(2) . . ?
C15 N3 H3 126(2) . . ?
C14 N3 C15 107.7(2) . . ?
C14 N3 H3 125(2) . . ?
N1 C4 C5 120.6(3) . . ?
N1 C4 C13 119.6(3) . . ?
C5 C4 C13 119.8(3) . . ?
O4 C11 C12 118.6(2) . . ?
O4 C11 C10 123.1(3) . . ?
C10 C11 C12 118.3(3) . . ?
N1 C12 C11 116.4(3) . . ?
N1 C12 C7 123.4(2) . . ?
C7 C12 C11 120.2(3) . . ?
N3 C15 H15 126.7 . . ?
C16 C15 N3 106.5(2) . . ?
C16 C15 H15 126.7 . . ?
N2 C14 N3 110.8(2) . . ?
N2 C14 H14 124.6 . . ?
N3 C14 H14 124.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.8(3) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 C6 116.4(3) . . ?
C6 C7 C8 124.3(3) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C9 C10 H10 119.5 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C16 H16 125.4 . . ?
C15 C16 N2 109.2(2) . . ?
C15 C16 H16 125.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 O3 0.95 2.57 3.506(3) 167.9 1_665 yes
C14 H14 O3 0.95 2.57 3.467(3) 157.7 1_655 yes
C16 H16 O1 0.95 2.60 3.495(3) 156.2 2_566 yes
N3 H3 O4 0.85(3) 1.95(3) 2.786(3) 167(3) 1_655 yes

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 O4 C11 C12 -7.1(3) . . . . ?
Re1 O4 C11 C10 173.53(19) . . . . ?
Re1 N2 C14 N3 -177.81(18) . . . . ?
Re1 N2 C16 C15 177.7(2) . . . . ?
Re1 N1 C4 C5 -177.31(19) . . . . ?
Re1 N1 C4 C13 3.2(4) . . . . ?
Re1 N1 C12 C11 0.9(3) . . . . ?
Re1 N1 C12 C7 179.44(19) . . . . ?
O4 C11 C12 N1 4.0(3) . . . . ?
O4 C11 C12 C7 -174.6(2) . . . . ?
O4 C11 C10 C9 176.8(2) . . . . ?
N1 C4 C5 C6 -1.0(4) . . . . ?
N1 C12 C7 C8 177.7(2) . . . . ?
N1 C12 C7 C6 -2.2(4) . . . . ?
N3 C15 C16 N2 0.5(4) . . . . ?
C4 N1 C12 C11 -176.6(2) . . . . ?
C4 N1 C12 C7 2.0(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C11 C12 C7 C8 -3.8(4) . . . . ?
C11 C12 C7 C6 176.3(2) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C12 N1 C4 C5 -0.3(4) . . . . ?
C12 N1 C4 C13 -179.8(2) . . . . ?
C12 C11 C10 C9 -2.6(4) . . . . ?
C12 C7 C6 C5 0.8(4) . . . . ?
C15 N3 C14 N2 -0.3(3) . . . . ?
C14 N2 C16 C15 -0.6(3) . . . . ?
C14 N3 C15 C16 -0.1(3) . . . . ?
C8 C7 C6 C5 -179.1(3) . . . . ?
C7 C8 C9 C10 1.8(4) . . . . ?
C13 C4 C5 C6 178.5(3) . . . . ?
C10 C11 C12 N1 -176.6(2) . . . . ?
C10 C11 C12 C7 4.8(4) . . . . ?
C16 N2 C14 N3 0.6(3) . . . . ?
C9 C8 C7 C12 0.5(4) . . . . ?
C9 C8 C7 C6 -179.7(3) . . . . ?

_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 2.085
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9-re(co)3(clQ)him
_database_code_depnum_ccdc_archive 'CCDC 2349891'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-imidazole-(5-chloroquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C15 H9 Cl N3 O4 Re'
_chemical_formula_sum            'C15 H9 Cl N3 O4 Re'
_chemical_formula_weight         516.90
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5357(3)
_cell_length_b                   8.1793(3)
_cell_length_c                   12.8369(6)
_cell_angle_alpha                85.268(3)
_cell_angle_beta                 78.455(4)
_cell_angle_gamma                84.500(3)
_cell_volume                     770.02(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11272
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.6930
_cell_measurement_theta_min      2.4880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2019)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3507
_reflns_number_total             3705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.044
_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)+(0.0182P)²+0.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C13(H13), C5(H5), C4(H4), C15(H15), C10(H10), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.13827(2) 0.25825(2) 0.30815(2) 0.01028(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24120(11) -0.28862(9) -0.09808(6) 0.02006(16) Uani 1 1 d . . . . .
O4 O 0.0180(3) 0.0337(2) 0.30626(16) 0.0121(4) Uani 1 1 d . . . . .
O3 O -0.2079(3) 0.4795(2) 0.29158(18) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.3738(3) 0.0908(3) 0.33360(19) 0.0116(5) Uani 1 1 d . . . . .
C2 C 0.2724(4) 0.4472(4) 0.2937(2) 0.0157(6) Uani 1 1 d . . . . .
C11 C 0.0656(4) -0.0397(3) 0.2150(2) 0.0119(6) Uani 1 1 d . . . . .
O2 O 0.3598(3) 0.5591(3) 0.2811(2) 0.0242(5) Uani 1 1 d . . . . .
O1 O 0.0292(4) 0.3099(3) 0.54730(18) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.2182(3) 0.1958(3) 0.1414(2) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.0700(4) 0.2884(3) 0.4575(2) 0.0154(6) Uani 1 1 d . . . . .
N3 N 0.6495(4) 0.0047(3) 0.3565(2) 0.0151(5) Uani 1 1 d . . . . .
C12 C 0.1712(4) 0.0428(3) 0.1251(2) 0.0116(6) Uani 1 1 d . . . . .
C6 C 0.3236(4) 0.0678(4) -0.0597(2) 0.0162(6) Uani 1 1 d . . . . .
H6 H 0.361892 0.025079 -0.127972 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2247(4) -0.0281(4) 0.0254(2) 0.0139(6) Uani 1 1 d . . . . .
C9 C 0.0730(4) -0.2691(3) 0.1061(2) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.040553 -0.376845 0.100178 0.017 Uiso 1 1 calc R U . . .
C13 C 0.5361(4) 0.1359(4) 0.3381(2) 0.0139(6) Uani 1 1 d . . . . .
H13 H 0.567967 0.246493 0.329409 0.017 Uiso 1 1 calc R U . . .
C5 C 0.3636(4) 0.2218(4) -0.0432(2) 0.0166(6) Uani 1 1 d . . . . .
H5 H 0.427531 0.287760 -0.100207 0.020 Uiso 1 1 calc R U . . .
C8 C 0.1734(4) -0.1891(4) 0.0199(2) 0.0148(6) Uani 1 1 d . . . . .
C4 C 0.3092(4) 0.2826(4) 0.0594(3) 0.0158(6) Uani 1 1 d . . . . .
H4 H 0.338921 0.389435 0.070072 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3853(4) -0.0787(4) 0.3510(2) 0.0156(6) Uani 1 1 d . . . . .
H15 H 0.289092 -0.146640 0.353118 0.019 Uiso 1 1 calc R U . . .
C10 C 0.0173(4) -0.1949(3) 0.2028(2) 0.0138(6) Uani 1 1 d . . . . .
H10 H -0.054917 -0.251982 0.261087 0.017 Uiso 1 1 calc R U . . .
C14 C 0.5554(4) -0.1327(4) 0.3646(2) 0.0167(6) Uani 1 1 d . . . . .
H14 H 0.600499 -0.243576 0.377238 0.020 Uiso 1 1 calc R U . . .
C3 C -0.0755(4) 0.3962(3) 0.2935(2) 0.0141(6) Uani 1 1 d . . . . .
H3 H 0.757(5) 0.007(4) 0.356(3) 0.016(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.1283(19) . ?
Re1 N2 2.197(2) . ?
Re1 C2 1.903(3) . ?
Re1 N1 2.194(3) . ?
Re1 C1 1.913(3) . ?
Re1 C3 1.908(3) . ?
Cl1 C8 1.741(3) . ?
O4 C11 1.330(4) . ?
O3 C3 1.156(4) . ?
N2 C13 1.324(4) . ?
N2 C15 1.383(4) . ?
C2 O2 1.161(4) . ?
C11 C12 1.423(4) . ?
C11 C10 1.383(4) . ?
O1 C1 1.155(4) . ?
N1 C12 1.376(4) . ?
N1 C4 1.327(4) . ?
N3 C13 1.342(4) . ?
N3 C14 1.371(4) . ?
N3 H3 0.81(4) . ?
C12 C7 1.417(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.418(4) . ?
C6 C5 1.366(4) . ?
C7 C8 1.418(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(4) . ?
C9 C10 1.397(4) . ?
C13 H13 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.415(4) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.355(4) . ?
C10 H10 0.9500 . ?
C14 H14 0.9500 . ?

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
O4 Re1 N2 82.73(8) . . ?
O4 Re1 N1 76.47(8) . . ?
C2 Re1 O4 171.73(11) . . ?
C2 Re1 N2 92.62(11) . . ?
C2 Re1 N1 96.38(11) . . ?
C2 Re1 C1 88.43(13) . . ?
C2 Re1 C3 89.95(12) . . ?
N1 Re1 N2 85.12(9) . . ?
C1 Re1 O4 98.46(10) . . ?
C1 Re1 N2 91.06(11) . . ?
C1 Re1 N1 173.98(10) . . ?
C3 Re1 O4 95.02(10) . . ?
C3 Re1 N2 176.34(10) . . ?
C3 Re1 N1 97.19(11) . . ?
C3 Re1 C1 86.41(13) . . ?
C11 O4 Re1 114.75(17) . . ?
C13 N2 Re1 125.51(19) . . ?
C13 N2 C15 105.7(2) . . ?
C15 N2 Re1 128.75(19) . . ?
O2 C2 Re1 176.8(3) . . ?
O4 C11 C12 119.5(2) . . ?
O4 C11 C10 122.8(3) . . ?
C10 C11 C12 117.7(3) . . ?
C12 N1 Re1 112.87(18) . . ?
C4 N1 Re1 128.4(2) . . ?
C4 N1 C12 118.7(3) . . ?
O1 C1 Re1 178.6(3) . . ?
C13 N3 C14 107.7(2) . . ?
C13 N3 H3 125(2) . . ?
C14 N3 H3 127(2) . . ?
N1 C12 C11 115.7(3) . . ?
N1 C12 C7 122.1(3) . . ?
C7 C12 C11 122.2(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C12 C7 C6 117.4(3) . . ?
C12 C7 C8 116.8(3) . . ?
C6 C7 C8 125.9(3) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
N2 C13 N3 111.0(3) . . ?
N2 C13 H13 124.5 . . ?
N3 C13 H13 124.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C7 C8 Cl1 119.8(2) . . ?
C9 C8 Cl1 119.0(2) . . ?
C9 C8 C7 121.2(3) . . ?
N1 C4 C5 122.5(3) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N2 C15 H15 125.3 . . ?
C14 C15 N2 109.4(3) . . ?
C14 C15 H15 125.3 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N3 C14 H14 126.9 . . ?
C15 C14 N3 106.2(3) . . ?
C15 C14 H14 126.9 . . ?
O3 C3 Re1 175.7(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O3 0.95 2.54 3.296(3) 136.3 1_545 yes
C10 H10 O1 0.95 2.51 3.227(4) 132.5 2_556 yes
N3 H3 O4 0.81(4) 1.97(4) 2.751(3) 161(3) 1_655 yes

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 O4 C11 C12 -7.2(3) . . . . ?
Re1 O4 C11 C10 172.6(2) . . . . ?
Re1 N2 C13 N3 178.85(19) . . . . ?
Re1 N2 C15 C14 -178.9(2) . . . . ?
Re1 N1 C12 C11 5.9(3) . . . . ?
Re1 N1 C12 C7 -174.1(2) . . . . ?
Re1 N1 C4 C5 175.2(2) . . . . ?
O4 C11 C12 N1 0.7(4) . . . . ?
O4 C11 C12 C7 -179.3(2) . . . . ?
O4 C11 C10 C9 -178.7(3) . . . . ?
N2 C15 C14 N3 0.5(4) . . . . ?
C11 C12 C7 C6 177.6(2) . . . . ?
C11 C12 C7 C8 -2.3(4) . . . . ?
N1 C12 C7 C6 -2.5(4) . . . . ?
N1 C12 C7 C8 177.7(2) . . . . ?
C12 C11 C10 C9 1.1(4) . . . . ?
C12 N1 C4 C5 -1.6(4) . . . . ?
C12 C7 C8 Cl1 -177.5(2) . . . . ?
C12 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 Cl1 2.7(4) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C6 C5 C4 N1 -0.6(4) . . . . ?
C7 C6 C5 C4 1.4(4) . . . . ?
C13 N2 C15 C14 -0.6(4) . . . . ?
C13 N3 C14 C15 -0.2(4) . . . . ?
C5 C6 C7 C12 0.1(4) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C4 N1 C12 C11 -176.8(2) . . . . ?
C4 N1 C12 C7 3.2(4) . . . . ?
C15 N2 C13 N3 0.5(3) . . . . ?
C10 C11 C12 N1 -179.1(2) . . . . ?
C10 C11 C12 C7 0.8(4) . . . . ?
C10 C9 C8 Cl1 179.3(2) . . . . ?
C10 C9 C8 C7 0.0(4) . . . . ?
C14 N3 C13 N2 -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-re(co)3(meQ)hdmpz
_database_code_depnum_ccdc_archive 'CCDC 2349889'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(3,5-dimethylpyrazole)-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C18 H16 N3 O4 Re'
_chemical_formula_sum            'C18 H16 N3 O4 Re'
_chemical_formula_weight         524.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5721(3)
_cell_length_b                   15.9025(5)
_cell_length_c                   9.6875(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.476(3)
_cell_angle_gamma                90
_cell_volume                     1709.55(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14682
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.7130
_cell_measurement_theta_min      2.5340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2019)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.835
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3734
_reflns_number_total             4120
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2019)'
_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    ?
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.087
_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)+(0.0132P)²+0.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C5(H5), C6(H6), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.73510(2) 0.56872(2) 0.23878(2) 0.01020(4) Uani 1 1 d . . . . .
C17 C 0.3433(2) 0.69500(18) -0.1961(3) 0.0240(7) Uani 1 1 d . . . . .
H17A H 0.367370 0.665325 -0.272190 0.036 Uiso 1 1 calc R U . . .
H17B H 0.309821 0.750063 -0.231734 0.036 Uiso 1 1 calc R U . . .
H17C H 0.282238 0.661948 -0.167806 0.036 Uiso 1 1 calc R U . . .
O3 O 0.90281(17) 0.43137(12) 0.4064(2) 0.0203(4) Uani 1 1 d . . . . .
N3 N 0.51932(19) 0.64102(15) -0.0055(2) 0.0132(5) Uani 1 1 d . . . . .
N1 N 0.85242(18) 0.59496(13) 0.0972(2) 0.0103(4) Uani 1 1 d . . . . .
N2 N 0.61033(18) 0.66529(14) 0.1113(2) 0.0120(4) Uani 1 1 d . . . . .
C2 C 0.8016(2) 0.63819(17) 0.4034(3) 0.0159(6) Uani 1 1 d . . . . .
C15 C 0.5004(2) 0.77676(17) 0.0079(3) 0.0174(6) Uani 1 1 d . . . . .
H15 H 0.473665 0.833185 -0.011239 0.021 Uiso 1 1 calc R U . . .
O2 O 0.84258(17) 0.67670(12) 0.5076(2) 0.0206(4) Uani 1 1 d . . . . .
C11 C 0.7148(2) 0.49436(16) -0.0465(3) 0.0120(5) Uani 1 1 d . . . . .
O1 O 0.56185(17) 0.49583(15) 0.3951(2) 0.0279(5) Uani 1 1 d . . . . .
C4 C 0.9501(2) 0.64331(16) 0.1193(3) 0.0123(5) Uani 1 1 d . . . . .
C10 C 0.6812(2) 0.44405(16) -0.1676(3) 0.0145(5) Uani 1 1 d . . . . .
H10 H 0.614884 0.406777 -0.180095 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8809(2) 0.54966(16) -0.1338(3) 0.0122(5) Uani 1 1 d . . . . .
C5 C 1.0146(2) 0.64953(17) 0.0158(3) 0.0142(5) Uani 1 1 d . . . . .
H5 H 1.082139 0.686081 0.032860 0.017 Uiso 1 1 calc R U . . .
C6 C 0.9814(2) 0.60393(16) -0.1081(3) 0.0144(5) Uani 1 1 d . . . . .
H6 H 1.025517 0.608552 -0.176810 0.017 Uiso 1 1 calc R U . . .
C13 C 0.9937(2) 0.69189(17) 0.2570(3) 0.0170(6) Uani 1 1 d . . . . .
H13A H 0.930650 0.730892 0.265944 0.025 Uiso 1 1 calc R U . . .
H13B H 1.066119 0.723673 0.256445 0.025 Uiso 1 1 calc R U . . .
H13C H 1.012847 0.652849 0.338641 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8415(2) 0.49894(17) -0.2579(3) 0.0150(6) Uani 1 1 d . . . . .
H8 H 0.882255 0.500599 -0.330332 0.018 Uiso 1 1 calc R U . . .
C18 C 0.6775(2) 0.80160(17) 0.2360(3) 0.0183(6) Uani 1 1 d . . . . .
H18A H 0.667695 0.784763 0.329332 0.028 Uiso 1 1 calc R U . . .
H18B H 0.655460 0.860935 0.218145 0.028 Uiso 1 1 calc R U . . .
H18C H 0.761718 0.793723 0.236794 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5980(2) 0.74891(17) 0.1200(3) 0.0139(5) Uani 1 1 d . . . . .
C1 C 0.6240(2) 0.52729(18) 0.3358(3) 0.0159(6) Uani 1 1 d . . . . .
O4 O 0.65500(15) 0.49584(11) 0.05273(18) 0.0117(4) Uani 1 1 d . . . . .
C3 C 0.8410(2) 0.48333(17) 0.3405(3) 0.0134(5) Uani 1 1 d . . . . .
C12 C 0.8176(2) 0.54739(16) -0.0284(3) 0.0115(5) Uani 1 1 d . . . . .
C9 C 0.7437(2) 0.44715(18) -0.2728(3) 0.0162(6) Uani 1 1 d . . . . .
H9 H 0.717664 0.412657 -0.355901 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4506(2) 0.70664(17) -0.0690(3) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.509(3) 0.5878(19) -0.020(3) 0.019(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.226(2) . ?
Re1 N2 2.226(2) . ?
Re1 C2 1.913(3) . ?
Re1 C1 1.912(3) . ?
Re1 O4 2.1221(17) . ?
Re1 C3 1.906(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.491(4) . ?
O3 C3 1.159(3) . ?
N3 N2 1.365(3) . ?
N3 C14 1.350(3) . ?
N3 H3 0.86(3) . ?
N1 C4 1.333(3) . ?
N1 C12 1.392(3) . ?
N2 C16 1.343(3) . ?
C2 O2 1.161(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(4) . ?
C15 C14 1.374(4) . ?
C11 C10 1.381(4) . ?
C11 O4 1.335(3) . ?
C11 C12 1.427(3) . ?
O1 C1 1.154(3) . ?
C4 C5 1.414(3) . ?
C4 C13 1.500(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.407(4) . ?
C7 C6 1.413(4) . ?
C7 C8 1.412(4) . ?
C7 C12 1.416(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(4) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.492(3) . ?
C9 H9 0.9500 . ?

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 N2 86.66(7) . . ?
C2 Re1 N1 103.53(10) . . ?
C2 Re1 N2 96.22(10) . . ?
C2 Re1 O4 177.36(9) . . ?
C1 Re1 N1 168.56(10) . . ?
C1 Re1 N2 95.15(9) . . ?
C1 Re1 C2 87.53(11) . . ?
C1 Re1 O4 92.10(9) . . ?
O4 Re1 N1 76.99(7) . . ?
O4 Re1 N2 81.21(7) . . ?
C3 Re1 N1 92.13(9) . . ?
C3 Re1 N2 177.53(9) . . ?
C3 Re1 C2 86.15(11) . . ?
C3 Re1 C1 85.62(11) . . ?
C3 Re1 O4 96.43(9) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
N2 N3 H3 117(2) . . ?
C14 N3 N2 112.1(2) . . ?
C14 N3 H3 131(2) . . ?
C4 N1 Re1 130.28(17) . . ?
C4 N1 C12 118.4(2) . . ?
C12 N1 Re1 111.15(16) . . ?
N3 N2 Re1 119.44(16) . . ?
C16 N2 Re1 135.40(17) . . ?
C16 N2 N3 105.2(2) . . ?
O2 C2 Re1 176.5(2) . . ?
C16 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
C14 C15 C16 106.6(2) . . ?
C10 C11 C12 118.1(2) . . ?
O4 C11 C10 122.9(2) . . ?
O4 C11 C12 119.0(2) . . ?
N1 C4 C5 121.4(2) . . ?
N1 C4 C13 119.8(2) . . ?
C5 C4 C13 118.9(2) . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C6 C7 C12 117.2(2) . . ?
C8 C7 C6 123.3(2) . . ?
C8 C7 C12 119.5(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
N2 C16 C15 110.0(2) . . ?
N2 C16 C18 123.3(2) . . ?
C15 C16 C18 126.7(2) . . ?
O1 C1 Re1 174.2(2) . . ?
C11 O4 Re1 115.50(15) . . ?
O3 C3 Re1 177.3(2) . . ?
N1 C12 C11 117.0(2) . . ?
N1 C12 C7 122.4(2) . . ?
C7 C12 C11 120.6(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.5(2) . . ?
C8 C9 H9 119.3 . . ?
N3 C14 C17 121.7(2) . . ?
N3 C14 C15 106.1(2) . . ?
C15 C14 C17 132.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.86(3) 2.19(3) 2.759(3) 123(3) . yes

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 178.04(17) . . . . ?
Re1 N1 C4 C13 -1.5(3) . . . . ?
Re1 N1 C12 C11 1.9(3) . . . . ?
Re1 N1 C12 C7 -177.21(19) . . . . ?
Re1 N2 C16 C15 -179.52(18) . . . . ?
Re1 N2 C16 C18 -0.7(4) . . . . ?
N3 N2 C16 C15 -0.6(3) . . . . ?
N3 N2 C16 C18 178.2(2) . . . . ?
N1 C4 C5 C6 -2.3(4) . . . . ?
N2 N3 C14 C17 -178.1(2) . . . . ?
N2 N3 C14 C15 1.2(3) . . . . ?
C11 C10 C9 C8 1.2(4) . . . . ?
C4 N1 C12 C11 178.1(2) . . . . ?
C4 N1 C12 C7 -1.0(4) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C10 C11 O4 Re1 173.92(19) . . . . ?
C10 C11 C12 N1 -177.5(2) . . . . ?
C10 C11 C12 C7 1.6(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C6 C7 C8 C9 179.1(2) . . . . ?
C6 C7 C12 N1 -1.1(4) . . . . ?
C6 C7 C12 C11 179.8(2) . . . . ?
C13 C4 C5 C6 177.2(2) . . . . ?
C8 C7 C6 C5 -178.8(2) . . . . ?
C8 C7 C12 N1 179.2(2) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C16 C15 C14 C17 177.7(3) . . . . ?
C16 C15 C14 N3 -1.6(3) . . . . ?
O4 C11 C10 C9 177.2(2) . . . . ?
O4 C11 C12 N1 3.0(3) . . . . ?
O4 C11 C12 C7 -177.9(2) . . . . ?
C12 N1 C4 C5 2.7(4) . . . . ?
C12 N1 C4 C13 -176.9(2) . . . . ?
C12 C11 C10 C9 -2.3(4) . . . . ?
C12 C11 O4 Re1 -6.6(3) . . . . ?
C12 C7 C6 C5 1.5(4) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
C14 N3 N2 Re1 178.72(17) . . . . ?
C14 N3 N2 C16 -0.4(3) . . . . ?
C14 C15 C16 N2 1.4(3) . . . . ?
C14 C15 C16 C18 -177.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13-Re(CO)3(Q)Him-MeOH
_database_code_depnum_ccdc_archive 'CCDC 2349895'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-imidazole-(quinolin-8-olato-N,O)-rhenium(I) methanol solvate
;
_chemical_formula_moiety         'C15 H10 N3 O4 Re, C H4 O'
_chemical_formula_sum            'C16 H14 N3 O5 Re'
_chemical_formula_weight         514.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1187(2)
_cell_length_b                   9.2533(3)
_cell_length_c                   11.8350(4)
_cell_angle_alpha                92.174(3)
_cell_angle_beta                 102.111(3)
_cell_angle_gamma                92.651(2)
_cell_volume                     867.35(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6891
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.6990
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2021)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.206
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3914
_reflns_number_total             4178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2021)'
_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    ?
_refine_diff_density_max         1.040
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C10(H10), C13(H13), C5(H5), C14(H14), C9(H9), C15(H15), C8(H8)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O12 O 0.1858(3) 0.1841(2) 0.81556(19) 0.0135(5) Uani 1 1 d . . . . .
N2 N 0.5243(3) 0.2720(3) 0.8034(2) 0.0143(6) Uani 1 1 d . . . . .
O3 O -0.0695(3) 0.4633(2) 0.6236(2) 0.0197(6) Uani 1 1 d . . . . .
O1 O 0.3048(3) 0.5866(3) 0.9337(2) 0.0292(7) Uani 1 1 d . . . . .
O2 O 0.4417(3) 0.5924(3) 0.6045(2) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.2328(4) -0.0754(4) 0.4669(3) 0.0193(8) Uani 1 1 d . . . . .
H6 H 0.222746 -0.160771 0.418256 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3070(4) 0.1789(4) 0.5050(3) 0.0196(8) Uani 1 1 d . . . . .
H4 H 0.348340 0.267035 0.479854 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2029(4) 0.0520(3) 0.6432(3) 0.0121(7) Uani 1 1 d . . . . .
C10 C 0.0965(4) -0.0672(4) 0.7924(3) 0.0173(7) Uani 1 1 d . . . . .
H10 H 0.067256 -0.065476 0.866071 0.021 Uiso 1 1 calc R U . . .
N3 N 0.7163(4) 0.1233(3) 0.8791(3) 0.0200(7) Uani 1 1 d . . . . .
Re1 Re 0.28088(2) 0.36085(2) 0.73255(2) 0.01207(5) Uani 1 1 d . . . . .
O4 O 0.7990(3) 0.8544(3) 0.9608(2) 0.0253(6) Uani 1 1 d . . . . .
C1 C 0.2967(4) 0.5020(4) 0.8583(3) 0.0166(7) Uani 1 1 d . . . . .
N1 N 0.2632(3) 0.1796(3) 0.6064(2) 0.0122(6) Uani 1 1 d . . . . .
C13 C 0.5527(4) 0.1527(4) 0.8602(3) 0.0182(8) Uani 1 1 d . . . . .
H13 H 0.468166 0.094953 0.884746 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2948(4) 0.0525(4) 0.4326(3) 0.0200(8) Uani 1 1 d . . . . .
H5 H 0.329284 0.055757 0.360807 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0632(4) 0.4249(3) 0.6651(3) 0.0137(7) Uani 1 1 d . . . . .
C14 C 0.7987(4) 0.2308(4) 0.8316(3) 0.0219(8) Uani 1 1 d . . . . .
H14 H 0.915808 0.239587 0.831685 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1838(4) -0.0800(4) 0.5745(3) 0.0152(7) Uani 1 1 d . . . . .
C9 C 0.0745(4) -0.1978(4) 0.7235(3) 0.0189(8) Uani 1 1 d . . . . .
H9 H 0.029125 -0.282615 0.751261 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6801(4) 0.3216(4) 0.7850(3) 0.0183(8) Uani 1 1 d . . . . .
H15 H 0.700129 0.406182 0.745787 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1603(4) 0.0576(3) 0.7532(3) 0.0132(7) Uani 1 1 d . . . . .
C8 C 0.1175(4) -0.2045(4) 0.6170(3) 0.0187(8) Uani 1 1 d . . . . .
H8 H 0.102380 -0.293425 0.572332 0.022 Uiso 1 1 calc R U . . .
C2 C 0.3800(4) 0.5047(4) 0.6529(3) 0.0182(8) Uani 1 1 d . . . . .
C16 C 0.7231(7) 0.7312(5) 0.8896(4) 0.0595(16) Uani 1 1 d . . . . .
H16A H 0.709344 0.753661 0.808028 0.089 Uiso 1 1 calc R U . . .
H16B H 0.612457 0.705999 0.906439 0.089 Uiso 1 1 calc R U . . .
H16C H 0.795443 0.649286 0.905511 0.089 Uiso 1 1 calc R U . . .
H4A H 0.811(5) 0.837(5) 1.027(4) 0.037(14) Uiso 1 1 d . . . . .
H3 H 0.754(5) 0.037(5) 0.912(4) 0.039(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O12 Re1 2.135(2) . ?
O12 C11 1.344(4) . ?
N2 Re1 2.189(3) . ?
N2 C13 1.319(4) . ?
N2 C15 1.388(4) . ?
O3 C3 1.164(4) . ?
O1 C1 1.154(4) . ?
O2 C2 1.165(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.373(5) . ?
C6 C7 1.413(5) . ?
C4 H4 0.9500 . ?
C4 N1 1.321(4) . ?
C4 C5 1.411(5) . ?
C12 N1 1.378(4) . ?
C12 C7 1.425(4) . ?
C12 C11 1.415(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.415(5) . ?
C10 C11 1.380(4) . ?
N3 C13 1.342(4) . ?
N3 C14 1.375(5) . ?
N3 H3 0.93(4) . ?
Re1 C1 1.922(4) . ?
Re1 N1 2.181(3) . ?
Re1 C3 1.911(3) . ?
Re1 C2 1.903(4) . ?
O4 C16 1.425(5) . ?
O4 H4A 0.79(4) . ?
C13 H13 0.9500 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.351(5) . ?
C7 C8 1.404(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(5) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C11 O12 Re1 115.0(2) . . ?
C13 N2 Re1 127.9(2) . . ?
C13 N2 C15 105.5(3) . . ?
C15 N2 Re1 126.2(2) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
N1 C4 H4 118.7 . . ?
N1 C4 C5 122.7(3) . . ?
C5 C4 H4 118.7 . . ?
N1 C12 C7 122.1(3) . . ?
N1 C12 C11 116.8(3) . . ?
C11 C12 C7 121.1(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C13 N3 C14 107.4(3) . . ?
C13 N3 H3 121(3) . . ?
C14 N3 H3 131(3) . . ?
O12 Re1 N2 82.95(9) . . ?
O12 Re1 N1 76.67(9) . . ?
C1 Re1 O12 96.42(12) . . ?
C1 Re1 N2 94.41(12) . . ?
C1 Re1 N1 172.61(12) . . ?
N1 Re1 N2 82.26(10) . . ?
C3 Re1 O12 94.77(11) . . ?
C3 Re1 N2 175.81(11) . . ?
C3 Re1 C1 89.33(14) . . ?
C3 Re1 N1 93.81(12) . . ?
C2 Re1 O12 174.12(11) . . ?
C2 Re1 N2 92.85(12) . . ?
C2 Re1 C1 87.99(15) . . ?
C2 Re1 N1 98.74(13) . . ?
C2 Re1 C3 89.16(14) . . ?
C16 O4 H4A 110(3) . . ?
O1 C1 Re1 179.5(3) . . ?
C4 N1 C12 118.8(3) . . ?
C4 N1 Re1 128.1(2) . . ?
C12 N1 Re1 113.0(2) . . ?
N2 C13 N3 111.4(3) . . ?
N2 C13 H13 124.3 . . ?
N3 C13 H13 124.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O3 C3 Re1 179.6(3) . . ?
N3 C14 H14 126.8 . . ?
C15 C14 N3 106.3(3) . . ?
C15 C14 H14 126.8 . . ?
C6 C7 C12 117.0(3) . . ?
C8 C7 C6 124.5(3) . . ?
C8 C7 C12 118.5(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
N2 C15 H15 125.3 . . ?
C14 C15 N2 109.4(3) . . ?
C14 C15 H15 125.3 . . ?
O12 C11 C12 118.5(3) . . ?
O12 C11 C10 122.8(3) . . ?
C10 C11 C12 118.7(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
O2 C2 Re1 179.5(3) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O2 0.95 2.49 3.353(4) 151.0 2_666 yes
C13 H13 O12 0.95 2.46 2.944(4) 111.6 . yes
C14 H14 O12 0.95 2.32 3.235(4) 162.0 1_655 yes
O4 H4A O12 0.79(4) 1.88(4) 2.662(4) 171(5) 2_667 yes
N3 H3 O4 0.93(4) 1.84(4) 2.764(4) 171(4) 1_545 yes

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
C6 C7 C8 C9 179.6(3) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
C10 C9 C8 C7 -0.4(5) . . . . ?
N3 C14 C15 N2 0.3(4) . . . . ?
Re1 O12 C11 C12 2.0(3) . . . . ?
Re1 O12 C11 C10 -178.8(2) . . . . ?
Re1 N2 C13 N3 172.9(2) . . . . ?
Re1 N2 C15 C14 -173.3(2) . . . . ?
N1 C4 C5 C6 1.0(5) . . . . ?
N1 C12 C7 C6 1.2(4) . . . . ?
N1 C12 C7 C8 -178.5(3) . . . . ?
N1 C12 C11 O12 -2.0(4) . . . . ?
N1 C12 C11 C10 178.9(3) . . . . ?
C13 N2 C15 C14 -0.1(4) . . . . ?
C13 N3 C14 C15 -0.3(4) . . . . ?
C5 C6 C7 C12 -0.2(4) . . . . ?
C5 C6 C7 C8 179.4(3) . . . . ?
C5 C4 N1 C12 -0.1(5) . . . . ?
C5 C4 N1 Re1 177.7(2) . . . . ?
C14 N3 C13 N2 0.2(4) . . . . ?
C7 C6 C5 C4 -0.8(5) . . . . ?
C7 C12 N1 C4 -1.0(4) . . . . ?
C7 C12 N1 Re1 -179.1(2) . . . . ?
C7 C12 C11 O12 178.0(3) . . . . ?
C7 C12 C11 C10 -1.2(4) . . . . ?
C9 C10 C11 O12 -179.1(3) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C15 N2 C13 N3 -0.1(4) . . . . ?
C11 C12 N1 C4 179.0(3) . . . . ?
C11 C12 N1 Re1 0.9(3) . . . . ?
C11 C12 C7 C6 -178.8(3) . . . . ?
C11 C12 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15-re(co)3(ClQ)meoh-meoh
_database_code_depnum_ccdc_archive 'CCDC 2349897'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'methanol-tricarbonyl-(5-chloroquinolin-8-olato-N,O)-rhenium(I) methanol solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 Cl N O5 Re, C H4 O'
_chemical_formula_sum            'C14 H13 Cl N O6 Re'
_chemical_formula_weight         512.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.45743(12)
_cell_length_b                   15.9593(3)
_cell_length_c                   15.6659(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5214(16)
_cell_angle_gamma                90
_cell_volume                     1587.32(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7576
_cell_measurement_theta_min      3.9730
_cell_measurement_theta_max      70.3560

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    16.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2020)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_reflns_number            12984
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.989
_diffrn_reflns_theta_max         70.295
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2986
_reflns_number_gt                2698
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+1.0927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2986
_refine_ls_number_parameters     218
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 1.10812(2) 0.68383(2) 0.41934(2) 0.00977(5) Uani 1 1 d . . . . .
O5 O 0.9888(4) 0.62027(15) 0.52398(14) 0.0148(5) Uani 1 1 d . . . . .
O4 O 1.3122(3) 0.74066(14) 0.52505(13) 0.0131(5) Uani 1 1 d . . . . .
N1 N 0.9208(4) 0.78590(16) 0.45573(15) 0.0098(5) Uani 1 1 d . . . . .
C4 C 0.7261(5) 0.80714(19) 0.41970(19) 0.0112(7) Uani 1 1 d . . . . .
H4 H 0.654639 0.774818 0.372444 0.013 Uiso 1 1 calc R U . . .
O3 O 1.2602(4) 0.78354(16) 0.27621(14) 0.0196(5) Uani 1 1 d . . . . .
O2 O 0.7599(4) 0.61099(15) 0.27953(14) 0.0210(5) Uani 1 1 d . . . . .
C12 C 1.0252(5) 0.8333(2) 0.52338(19) 0.0105(6) Uani 1 1 d . . . . .
C11 C 1.2353(5) 0.80790(19) 0.55876(19) 0.0105(7) Uani 1 1 d . . . . .
C2 C 0.8945(5) 0.6364(2) 0.3319(2) 0.0142(7) Uani 1 1 d . . . . .
C5 C 0.6220(5) 0.8753(2) 0.4486(2) 0.0158(7) Uani 1 1 d . . . . .
H5A H 0.481494 0.888110 0.421813 0.019 Uiso 1 1 calc R U . . .
C7 C 0.9310(5) 0.9032(2) 0.55553(19) 0.0116(7) Uani 1 1 d . . . . .
C10 C 1.3466(5) 0.8548(2) 0.6261(2) 0.0148(7) Uani 1 1 d . . . . .
H10 H 1.486808 0.839218 0.650686 0.018 Uiso 1 1 calc R U . . .
C13 C 1.1227(5) 0.5742(2) 0.5923(2) 0.0192(8) Uani 1 1 d . . . . .
H13A H 1.199252 0.530774 0.566506 0.029 Uiso 1 1 calc R U . . .
H13B H 1.035922 0.547954 0.630025 0.029 Uiso 1 1 calc R U . . .
H13C H 1.223469 0.612665 0.626462 0.029 Uiso 1 1 calc R U . . .
O6 O 0.7023(4) 0.69304(18) 0.59436(16) 0.0257(6) Uani 1 1 d D . . . .
Cl1 Cl 0.94556(13) 1.03753(5) 0.66476(5) 0.01786(17) Uani 1 1 d . . . . .
C1 C 1.2949(5) 0.5937(2) 0.4014(2) 0.0166(7) Uani 1 1 d . . . . .
O1 O 1.4060(4) 0.53989(16) 0.39030(16) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.7232(5) 0.9233(2) 0.5155(2) 0.0142(7) Uani 1 1 d . . . . .
H6 H 0.653841 0.970161 0.534990 0.017 Uiso 1 1 calc R U . . .
C9 C 1.2556(5) 0.9250(2) 0.65850(19) 0.0153(7) Uani 1 1 d . . . . .
H9 H 1.335181 0.956561 0.704490 0.018 Uiso 1 1 calc R U . . .
C8 C 1.0532(5) 0.9484(2) 0.62465(19) 0.0144(7) Uani 1 1 d . . . . .
C3 C 1.2026(5) 0.7447(2) 0.3303(2) 0.0147(7) Uani 1 1 d . . . . .
C14 C 0.6991(6) 0.6709(2) 0.6815(2) 0.0229(8) Uani 1 1 d . . . . .
H14A H 0.837262 0.682320 0.717304 0.034 Uiso 1 1 calc R U . . .
H14B H 0.666727 0.611074 0.684695 0.034 Uiso 1 1 calc R U . . .
H14C H 0.591272 0.703811 0.702995 0.034 Uiso 1 1 calc R U . . .
H6A H 0.587(4) 0.706(3) 0.568(3) 0.049(15) Uiso 1 1 d D . . . .
H5 H 0.898(7) 0.641(3) 0.543(3) 0.043(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C3 1.890(3) . ?
Re1 C2 1.913(3) . ?
Re1 C1 1.930(4) . ?
Re1 O4 2.122(2) . ?
Re1 N1 2.166(3) . ?
Re1 O5 2.184(2) . ?
O5 C13 1.447(4) . ?
O5 H5 0.78(4) . ?
O4 C11 1.331(4) . ?
N1 C4 1.325(4) . ?
N1 C12 1.374(4) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9500 . ?
O3 C3 1.164(4) . ?
O2 C2 1.155(4) . ?
C12 C7 1.408(4) . ?
C12 C11 1.428(4) . ?
C11 C10 1.382(4) . ?
C5 C6 1.365(5) . ?
C5 H5A 0.9500 . ?
C7 C6 1.411(4) . ?
C7 C8 1.416(4) . ?
C10 C9 1.403(5) . ?
C10 H10 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O6 C14 1.415(4) . ?
O6 H6A 0.805(19) . ?
Cl1 C8 1.749(3) . ?
C1 O1 1.152(4) . ?
C6 H6 0.9500 . ?
C9 C8 1.370(5) . ?
C9 H9 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C3 Re1 C2 87.86(14) . . ?
C3 Re1 C1 88.92(14) . . ?
C2 Re1 C1 89.38(14) . . ?
C3 Re1 O4 96.78(11) . . ?
C2 Re1 O4 172.40(11) . . ?
C1 Re1 O4 96.69(11) . . ?
C3 Re1 N1 94.50(12) . . ?
C2 Re1 N1 96.97(12) . . ?
C1 Re1 N1 172.88(11) . . ?
O4 Re1 N1 76.72(9) . . ?
C3 Re1 O5 176.53(12) . . ?
C2 Re1 O5 92.67(11) . . ?
C1 Re1 O5 94.51(12) . . ?
O4 Re1 O5 82.34(9) . . ?
N1 Re1 O5 82.03(9) . . ?
C13 O5 Re1 123.1(2) . . ?
C13 O5 H5 109(3) . . ?
Re1 O5 H5 119(4) . . ?
C11 O4 Re1 115.52(18) . . ?
C4 N1 C12 118.8(3) . . ?
C4 N1 Re1 127.8(2) . . ?
C12 N1 Re1 113.5(2) . . ?
N1 C4 C5 122.5(3) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N1 C12 C7 122.0(3) . . ?
N1 C12 C11 116.1(3) . . ?
C7 C12 C11 121.9(3) . . ?
O4 C11 C10 124.0(3) . . ?
O4 C11 C12 118.1(3) . . ?
C10 C11 C12 117.9(3) . . ?
O2 C2 Re1 176.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C12 C7 C6 117.3(3) . . ?
C12 C7 C8 117.4(3) . . ?
C6 C7 C8 125.2(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 O6 H6A 112(3) . . ?
O1 C1 Re1 179.7(3) . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 Cl1 119.8(2) . . ?
C7 C8 Cl1 119.1(2) . . ?
O3 C3 Re1 178.8(3) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
C12 N1 C4 C5 -0.8(5) . . . . ?
Re1 N1 C4 C5 -179.3(2) . . . . ?
C4 N1 C12 C7 0.3(4) . . . . ?
Re1 N1 C12 C7 179.0(2) . . . . ?
C4 N1 C12 C11 -179.3(3) . . . . ?
Re1 N1 C12 C11 -0.5(3) . . . . ?
Re1 O4 C11 C10 -178.0(2) . . . . ?
Re1 O4 C11 C12 2.0(3) . . . . ?
N1 C12 C11 O4 -0.9(4) . . . . ?
C7 C12 C11 O4 179.5(3) . . . . ?
N1 C12 C11 C10 179.1(3) . . . . ?
C7 C12 C11 C10 -0.5(4) . . . . ?
N1 C4 C5 C6 1.1(5) . . . . ?
N1 C12 C7 C6 0.0(4) . . . . ?
C11 C12 C7 C6 179.5(3) . . . . ?
N1 C12 C7 C8 -179.2(3) . . . . ?
C11 C12 C7 C8 0.3(4) . . . . ?
O4 C11 C10 C9 -179.9(3) . . . . ?
C12 C11 C10 C9 0.1(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C12 C7 C6 C5 0.2(5) . . . . ?
C8 C7 C6 C5 179.3(3) . . . . ?
C11 C10 C9 C8 0.5(5) . . . . ?
C10 C9 C8 C7 -0.7(5) . . . . ?
C10 C9 C8 Cl1 -178.6(2) . . . . ?
C12 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C12 C7 C8 Cl1 178.2(2) . . . . ?
C6 C7 C8 Cl1 -0.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10 O2 0.95 2.55 3.295(4) 135.2 4_676 yes
C14 H14C O3 0.98 2.61 3.507(4) 151.9 4_476 yes
O6 H6A O4 0.805(19) 1.87(2) 2.665(3) 171(5) 1_455 yes
O5 H5 O6 0.78(4) 1.82(5) 2.595(3) 175(5) . yes

_refine_diff_density_max         0.675
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.118














####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14-re(co)3(q)hphpz-meoh
_database_code_depnum_ccdc_archive 'CCDC 2349896'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'tricarbonyl-(5-phenyl-1H-pyrazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I) methanol solvate'
_chemical_formula_moiety         'C21 H14 N3 O4 Re, C H4 O'
_chemical_formula_sum            'C22 H18 N3 O5 Re'
_chemical_formula_weight         590.59
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4449(2)
_cell_length_b                   9.4022(4)
_cell_length_c                   16.3685(7)
_cell_angle_alpha                74.151(4)
_cell_angle_beta                 77.427(3)
_cell_angle_gamma                72.802(3)
_cell_volume                     1041.18(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      69.9030
_cell_measurement_theta_min      5.0520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2020)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7486
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.398
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3794
_reflns_number_total             3879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2020)'
_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    ?
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.104
_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)+(0.0391P)²+0.8769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-H5A
 0.85 with sigma of 0.02
 H3-H5A
 2.2 with sigma of 0.02
 N3-H3
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C21(H21), C14(H14), C20(H20), C18(H18), C4(H4), C15(H15), C8(H8),
 C6(H6), C9(H9), C17(H17), C10(H10), C19(H19)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.77741(2) 0.13235(2) 0.68285(2) 0.01299(7) Uani 1 1 d . . . . .
C12 C 0.8703(5) 0.4368(4) 0.6282(2) 0.0148(7) Uani 1 1 d . . . . .
C5 C 1.2582(5) 0.3596(5) 0.5863(2) 0.0206(8) Uani 1 1 d . . . . .
H5 H 1.392793 0.329731 0.572758 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9664(5) -0.0580(4) 0.6966(2) 0.0194(8) Uani 1 1 d . . . . .
C21 C 0.6117(8) 0.3248(5) 1.0653(3) 0.0364(10) Uani 1 1 d . . . . .
H21 H 0.732473 0.346952 1.053429 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9008(6) 0.1634(5) 0.9271(3) 0.0272(9) Uani 1 1 d . . . . .
H14 H 0.982440 0.155322 0.966242 0.033 Uiso 1 1 calc R U . . .
C20 C 0.4805(9) 0.3670(6) 1.1345(3) 0.0476(14) Uani 1 1 d . . . . .
H20 H 0.511901 0.418118 1.170073 0.057 Uiso 1 1 calc R U . . .
C18 C 0.2563(7) 0.2627(7) 1.1001(3) 0.0537(16) Uani 1 1 d . . . . .
H18 H 0.134243 0.242855 1.111782 0.064 Uiso 1 1 calc R U . . .
O5 O 0.3077(4) 0.3165(3) 0.80524(19) 0.0250(6) Uani 1 1 d D . . . .
N2 N 0.8020(4) 0.1582(4) 0.8084(2) 0.0181(6) Uani 1 1 d . . . . .
O4 O 0.5872(3) 0.3529(3) 0.67656(16) 0.0158(5) Uani 1 1 d . . . . .
O3 O 0.7576(4) 0.0992(3) 0.50389(17) 0.0235(6) Uani 1 1 d . . . . .
C4 C 1.1524(5) 0.2488(4) 0.6146(2) 0.0173(7) Uani 1 1 d . . . . .
H4 H 1.217656 0.144312 0.618502 0.021 Uiso 1 1 calc R U . . .
N1 N 0.9647(4) 0.2852(3) 0.63609(19) 0.0147(6) Uani 1 1 d . . . . .
N3 N 0.6504(4) 0.2014(4) 0.8673(2) 0.0190(6) Uani 1 1 d D . . . .
O1 O 0.4447(4) -0.0207(3) 0.75044(19) 0.0248(6) Uani 1 1 d . . . . .
C7 C 0.9661(5) 0.5545(4) 0.5992(2) 0.0171(7) Uani 1 1 d . . . . .
C1 C 0.5735(6) 0.0304(4) 0.7274(2) 0.0204(8) Uani 1 1 d . . . . .
C15 C 0.9540(5) 0.1349(5) 0.8452(3) 0.0247(8) Uani 1 1 d . . . . .
H15 H 1.081750 0.103078 0.819027 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8567(6) 0.7078(4) 0.5910(2) 0.0209(8) Uani 1 1 d . . . . .
H8 H 0.917550 0.789263 0.571364 0.025 Uiso 1 1 calc R U . . .
C6 C 1.1659(5) 0.5099(4) 0.5787(2) 0.0194(7) Uani 1 1 d . . . . .
H6 H 1.236295 0.585272 0.559366 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7050(6) 0.2059(4) 0.9396(2) 0.0210(8) Uani 1 1 d . . . . .
C11 C 0.6683(5) 0.4698(4) 0.6501(2) 0.0147(7) Uani 1 1 d . . . . .
C9 C 0.6635(6) 0.7379(4) 0.6116(2) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.591443 0.841173 0.605675 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3874(7) 0.2185(6) 1.0304(3) 0.0369(11) Uani 1 1 d . . . . .
H17 H 0.354998 0.167491 0.995081 0.044 Uiso 1 1 calc R U . . .
O2 O 1.0825(4) -0.1715(3) 0.70754(18) 0.0256(6) Uani 1 1 d . . . . .
C10 C 0.5673(5) 0.6201(4) 0.6414(2) 0.0171(7) Uani 1 1 d . . . . .
H10 H 0.432683 0.644826 0.655462 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3049(8) 0.3352(7) 1.1518(3) 0.0553(18) Uani 1 1 d . . . . .
H19 H 0.216656 0.363372 1.199741 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5651(6) 0.2494(5) 1.0131(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.7651(5) 0.1137(4) 0.5706(2) 0.0174(7) Uani 1 1 d . . . . .
C22 C 0.1543(7) 0.4423(5) 0.8208(3) 0.0367(11) Uani 1 1 d . . . . .
H22A H 0.049383 0.447324 0.792066 0.055 Uiso 1 1 calc R U . . .
H22B H 0.196272 0.536980 0.798486 0.055 Uiso 1 1 calc R U . . .
H22C H 0.111053 0.429708 0.882791 0.055 Uiso 1 1 calc R U . . .
H5A H 0.368(5) 0.352(5) 0.7566(16) 0.038(14) Uiso 1 1 d D . . . .
H3 H 0.536(4) 0.221(5) 0.858(3) 0.036(14) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C2 1.914(4) . ?
Re1 N2 2.186(3) . ?
Re1 O4 2.127(2) . ?
Re1 N1 2.171(3) . ?
Re1 C1 1.937(4) . ?
Re1 C3 1.916(4) . ?
C12 N1 1.375(5) . ?
C12 C7 1.411(5) . ?
C12 C11 1.427(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.409(5) . ?
C5 C6 1.360(6) . ?
C2 O2 1.156(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(7) . ?
C21 C16 1.399(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C13 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(7) . ?
C18 C19 1.381(9) . ?
O5 C22 1.417(6) . ?
O5 H5A 0.855(19) . ?
N2 N3 1.355(4) . ?
N2 C15 1.331(5) . ?
O4 C11 1.334(4) . ?
O3 C3 1.152(5) . ?
C4 H4 0.9500 . ?
C4 N1 1.327(5) . ?
N3 C13 1.348(5) . ?
N3 H3 0.853(19) . ?
O1 C1 1.143(5) . ?
C7 C8 1.417(5) . ?
C7 C6 1.411(5) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.365(6) . ?
C6 H6 0.9500 . ?
C13 C16 1.472(5) . ?
C11 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(7) . ?
C10 H10 0.9500 . ?
C19 H19 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
C2 Re1 N2 90.84(14) . . ?
C2 Re1 O4 172.65(13) . . ?
C2 Re1 N1 98.65(14) . . ?
C2 Re1 C1 91.84(16) . . ?
C2 Re1 C3 88.98(15) . . ?
O4 Re1 N2 83.04(11) . . ?
O4 Re1 N1 76.65(10) . . ?
N1 Re1 N2 83.24(11) . . ?
C1 Re1 N2 94.26(14) . . ?
C1 Re1 O4 92.68(13) . . ?
C1 Re1 N1 169.24(13) . . ?
C3 Re1 N2 177.46(12) . . ?
C3 Re1 O4 96.95(13) . . ?
C3 Re1 N1 94.28(13) . . ?
C3 Re1 C1 88.28(16) . . ?
N1 C12 C7 122.3(3) . . ?
N1 C12 C11 116.3(3) . . ?
C7 C12 C11 121.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.3(3) . . ?
O2 C2 Re1 177.4(3) . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C16 119.7(5) . . ?
C16 C21 H21 120.1 . . ?
C15 C14 H14 127.2 . . ?
C13 C14 H14 127.2 . . ?
C13 C14 C15 105.7(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.9(6) . . ?
C22 O5 H5A 104(3) . . ?
N3 N2 Re1 123.6(2) . . ?
C15 N2 Re1 131.0(3) . . ?
C15 N2 N3 105.3(3) . . ?
C11 O4 Re1 115.5(2) . . ?
C5 C4 H4 118.8 . . ?
N1 C4 C5 122.4(4) . . ?
N1 C4 H4 118.8 . . ?
C12 N1 Re1 113.4(2) . . ?
C4 N1 Re1 128.0(3) . . ?
C4 N1 C12 118.6(3) . . ?
N2 N3 H3 122(3) . . ?
C13 N3 N2 111.6(3) . . ?
C13 N3 H3 126(3) . . ?
C12 C7 C8 118.4(3) . . ?
C12 C7 C6 116.9(3) . . ?
C6 C7 C8 124.6(3) . . ?
O1 C1 Re1 175.0(3) . . ?
C14 C15 H15 124.6 . . ?
N2 C15 C14 110.9(3) . . ?
N2 C15 H15 124.6 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C14 C13 C16 131.9(4) . . ?
N3 C13 C14 106.5(3) . . ?
N3 C13 C16 121.5(4) . . ?
O4 C11 C12 118.1(3) . . ?
O4 C11 C10 123.5(3) . . ?
C10 C11 C12 118.4(3) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.0(3) . . ?
C10 C9 H9 119.0 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C16 C13 119.2(4) . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 C13 121.0(4) . . ?
O3 C3 Re1 178.5(3) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O4 0.95 2.55 3.100(4) 117.3 1_655 yes
O5 H5A O4 0.855(19) 1.86(3) 2.646(4) 152(4) . yes
N3 H3 O5 0.853(19) 1.94(2) 2.758(4) 160(4) . yes

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 N3 C13 178.9(2) . . . . ?
Re1 N2 C15 C14 -178.8(3) . . . . ?
Re1 O4 C11 C12 0.5(4) . . . . ?
Re1 O4 C11 C10 179.4(3) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C12 C7 C6 C5 0.6(5) . . . . ?
C12 C11 C10 C9 -0.1(5) . . . . ?
C5 C4 N1 Re1 -178.9(3) . . . . ?
C5 C4 N1 C12 1.7(5) . . . . ?
C21 C20 C19 C18 -0.8(8) . . . . ?
C14 C13 C16 C21 31.9(7) . . . . ?
C14 C13 C16 C17 -148.9(5) . . . . ?
C20 C21 C16 C13 179.7(4) . . . . ?
C20 C21 C16 C17 0.5(6) . . . . ?
C18 C17 C16 C21 -0.1(7) . . . . ?
C18 C17 C16 C13 -179.3(4) . . . . ?
N2 N3 C13 C14 -0.1(4) . . . . ?
N2 N3 C13 C16 -179.9(3) . . . . ?
O4 C11 C10 C9 -179.0(3) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
N1 C12 C7 C8 178.4(3) . . . . ?
N1 C12 C7 C6 -0.4(5) . . . . ?
N1 C12 C11 O4 0.4(5) . . . . ?
N1 C12 C11 C10 -178.6(3) . . . . ?
N3 N2 C15 C14 -0.3(5) . . . . ?
N3 C13 C16 C21 -148.4(4) . . . . ?
N3 C13 C16 C17 30.7(6) . . . . ?
C7 C12 N1 Re1 179.8(3) . . . . ?
C7 C12 N1 C4 -0.7(5) . . . . ?
C7 C12 C11 O4 179.6(3) . . . . ?
C7 C12 C11 C10 0.6(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C15 C14 C13 N3 0.0(5) . . . . ?
C15 C14 C13 C16 179.7(4) . . . . ?
C15 N2 N3 C13 0.2(4) . . . . ?
C8 C7 C6 C5 -178.1(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C6 C5 C4 N1 -1.5(5) . . . . ?
C6 C7 C8 C9 179.0(3) . . . . ?
C13 C14 C15 N2 0.2(5) . . . . ?
C11 C12 N1 Re1 -1.0(4) . . . . ?
C11 C12 N1 C4 178.5(3) . . . . ?
C11 C12 C7 C8 -0.7(5) . . . . ?
C11 C12 C7 C6 -179.6(3) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C19 C18 C17 C16 -0.7(8) . . . . ?
C16 C21 C20 C19 -0.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11-re(co)3(ClQ)hdmpz
_database_code_depnum_ccdc_archive 'CCDC 2349893'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(3,5-dimethylpyrazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C17 H13 Cl N3 O4 Re'
_chemical_formula_sum            'C17 H13 Cl N3 O4 Re'
_chemical_formula_weight         544.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H13 N3 Cl1 O4 Re1'
_chemical_oxdiff_usercomment     'orange plate, Cu, 100K, 0.06x0.04x0.03'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.96094(6)
_cell_length_b                   19.9948(2)
_cell_length_c                   11.14750(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.6676(8)
_cell_angle_gamma                90
_cell_volume                     1765.75(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19800
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.2640
_cell_measurement_theta_min      4.4080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.398
_diffrn_reflns_theta_min         4.423
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0131
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  42.00   1.00    1.05    --    0.00  77.00  90.00   72
  2  ω    -26.00  72.00   1.00    1.05    --    0.00  37.00-180.00   98
  3  ω    -69.00  21.00   1.00    1.05    --    0.00 -57.00   0.00   90
  4  ω    -37.00  -3.00   1.00    1.05    --   18.00 122.00  40.20   34
  5  ω    -14.00  14.00   1.00    4.00    --   30.00 103.00  -3.14   28
  6  ω      2.00  30.00   1.00    4.00    --   38.00  88.00 147.71   28
  7  ω     13.00  42.00   1.00    4.00    --   46.00  82.00  -3.72   29
  8  ω     14.00  42.00   1.00    4.00    --   46.00  80.00 149.42   28
  9  ω     14.00  42.00   1.00    4.00    --   46.00  80.00-142.14   28
 10  ω     13.00  42.00   1.00    4.00    --   46.00  82.00 -40.71   29
 11  ω     14.00  42.00   1.00    4.00    --   46.00  80.00  69.25   28
 12  ω     14.00  42.00   1.00    4.00    --   46.00  81.00 -95.11   28
 13  ω     23.00 119.00   1.00    4.00    --   50.00  71.00  53.33   96
 14  ω     27.00 123.00   1.00    4.00    --   54.00  71.00-137.26   96
 15  ω     27.00 111.00   1.00    4.00    --   54.00-125.00-180.00   84
 16  ω    -15.00  75.00   1.00    4.00    --   54.00 -57.00 -90.00   90
 17  ω    -15.00  75.00   1.00    4.00    --   54.00 -57.00-180.00   90
 18  ω     27.00 111.00   1.00    4.00    --   54.00-125.00  60.00   84
 19  ω     33.00 126.00   1.00    4.00    --   58.00  69.00 -92.94   93
 20  ω     31.00 127.00   1.00    4.00    --   58.00  71.00 -51.39   96
 21  ω     31.00 127.00   1.00    4.00    --   58.00  71.00 136.69   96
 22  ω     35.00 131.00   1.00    4.00    --   62.00  71.00  10.15   96
 23  ω     41.00 130.00   1.00    4.00    --   62.00  60.00 125.95   89
 24  ω     45.00 134.00   1.00    4.00    --   66.00  60.00 176.53   89
 25  ω     40.00 135.00   1.00    4.00    --   66.00  70.00 -37.04   95
 26  ω     42.00 134.00   1.00    4.00    --   66.00  68.00  90.67   92
 27  ω     49.00 139.00   1.00    4.00    --   70.00  54.00-145.64   90
 28  ω     49.00 139.00   1.00    4.00    --   70.00  54.00  62.96   90
 29  ω     51.00 141.00   1.00    4.00    --   74.00  64.00-108.34   90
 30  ω     52.00 144.00   1.00    4.00    --   74.00  50.00  21.90   92
 31  ω     53.00 142.00   1.00    4.00    --   74.00  60.00 -75.04   89
 32  ω     58.00 146.00   1.00    4.00    --   78.00  59.00-148.33   88
 33  ω     59.00  86.00   1.00    4.00    --   82.00  43.00-154.63   27
 34  ω     61.00  92.00   1.00    4.00    --   82.00  56.00  48.70   31
 35  ω     57.00  84.00   1.00    4.00    --   82.00  69.00 -28.39   27
 36  ω     65.00  92.00   1.00    4.00    --   86.00  54.00 -32.76   27
 37  ω     64.00 103.00   1.00    4.00    --   86.00  49.00 119.08   39
 38  ω    112.00 158.00   1.00    4.00    --   90.00  71.00-152.60   46
 39  ω     63.00  90.00   1.00    4.00    --   90.00  71.00-152.60   27
 40  ω     76.00 102.00   1.00    4.00    --   98.00  51.00  38.62   26
 41  ω     74.00 117.00   1.00    4.00    --   98.00  68.00 -27.18   43
 42  ω     77.00 102.00   1.00    4.00    --  102.00  70.00 -92.39   25
 43  ω    134.00 176.00   1.00    4.00    --  108.00  63.00 150.00   42
 44  ω     86.00 114.00   1.00    4.00    --  108.00  63.00 150.00   28
 45  ω    134.00 167.00   1.00    4.00    --  108.00  63.00  60.00   33
 46  ω     86.00 131.00   1.00    4.00    --  108.00  63.00  60.00   45
 47  ω     86.00 169.00   1.00    4.00    --  108.00  63.00  90.00   83
 48  ω     37.00  89.00   1.00    4.00    --  108.00 -91.00 150.00   52
 49  ω     37.00 109.00   1.00    4.00    --  108.00-111.00  90.00   72
 50  ω     87.00 175.00   1.00    4.00    --  108.00  63.00  30.00   88
 51  ω    122.00 175.00   1.00    4.00    --  108.00  63.00-120.00   53
 52  ω     86.00 112.00   1.00    4.00    --  108.00  63.00-120.00   26
 53  ω    135.00 163.00   1.00    4.00    --  108.00  63.00 -60.00   28
 54  ω     92.00 126.00   1.00    4.00    --  108.00  63.00 -60.00   34
 55  ω     37.00 107.00   1.00    4.00    --  108.00 -91.00 -30.00   70
 56  ω     87.00 117.00   1.00    4.00    --  108.00  50.00-180.00   30
 57  ω     37.00 104.00   1.00    4.00    --  108.00 -91.00-150.00   67
 58  ω     37.00  84.00   1.00    4.00    --  108.00 -91.00 -90.00   47
 59  ω     86.00 172.00   1.00    4.00    --  108.00  50.00 -30.00   86
 60  ω     87.00 175.00   1.00    4.00    --  108.00  63.00-150.00   88
 61  ω     91.00 118.00   1.00    4.00    --  108.00  50.00 150.00   27
 62  ω     37.00  66.00   1.00    4.00    --  108.00-111.00-150.00   29
 63  ω     77.00 108.00   1.00    4.00    --  108.00-111.00 -30.00   31
 64  ω     43.00  77.00   1.00    4.00    --  108.00 -77.00   0.00   34
 65  ω     37.00  62.00   1.00    4.00    --  108.00-111.00 -30.00   25
 66  ω     86.00 113.00   1.00    4.00    --  108.00  63.00 120.00   27
 67  ω     86.00 112.00   1.00    4.00    --  108.00  50.00  60.00   26
 68  ω    130.00 177.00   1.00    4.00    --  108.00  50.00 -90.00   47
 69  ω    104.00 136.00   1.00    4.00    --  108.00 -77.00   0.00   32
 70  ω     86.00 112.00   1.00    4.00    --  108.00  50.00 -90.00   26
 71  ω     82.00 108.00   1.00    4.00    --  108.00-111.00-150.00   26
 72  ω     87.00 117.00   1.00    4.00    --  108.00  50.00 -60.00   30
 73  ω     86.00 176.00   1.00    4.00    --  108.00  63.00   0.00   90
 74  ω     87.00 114.00   1.00    4.00    --  108.00  50.00-120.00   27
 75  ω     86.00 165.00   1.00    4.00    --  108.00  63.00-180.00   79
 76  ω     86.00 113.00   1.00    4.00    --  108.00  50.00 120.00   27
 77  ω     86.00 115.00   1.00    4.00    --  108.00  50.00   0.00   29
 78  ω     85.00 176.00   1.00    4.00    --  108.00  65.00 126.71   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1801760000
_diffrn_orient_matrix_UB_12      -0.0244543000
_diffrn_orient_matrix_UB_13      -0.0407968000
_diffrn_orient_matrix_UB_21      -0.0632179000
_diffrn_orient_matrix_UB_22      0.0307938000
_diffrn_orient_matrix_UB_23      0.1140203000
_diffrn_orient_matrix_UB_31      -0.0370369000
_diffrn_orient_matrix_UB_32      0.0662398000
_diffrn_orient_matrix_UB_33      -0.0679795000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3054
_reflns_number_total             3359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.054
_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)+(0.0185P)²+3.2561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C5(H5), C10(H10), C6(H6), C14(H14)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.97944(2) 0.15036(2) 0.61802(2) 0.01652(5) Uani 1 1 d . . . . .
N1 N 0.8523(3) 0.11811(13) 0.7717(2) 0.0178(5) Uani 1 1 d . . . . .
O1 O 1.1403(3) 0.19152(12) 0.3899(2) 0.0266(5) Uani 1 1 d . . . . .
C9 C 0.9218(4) -0.08370(17) 0.8411(3) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.939121 -0.130139 0.855422 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8311(4) -0.04723(17) 0.9164(3) 0.0190(6) Uani 1 1 d . . . . .
C11 C 0.9661(4) 0.01380(16) 0.7184(3) 0.0176(6) Uani 1 1 d . . . . .
C1 C 1.0808(4) 0.17448(16) 0.4752(3) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.6068(4) 0.14669(18) 0.4629(3) 0.0248(7) Uani 1 1 d . . . . .
O2 O 0.8940(3) 0.29840(12) 0.6490(2) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.7606(4) 0.15548(17) 0.8391(3) 0.0222(7) Uani 1 1 d . . . . .
H4 H 0.744712 0.201441 0.819616 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6863(4) 0.12943(18) 0.9383(3) 0.0252(7) Uani 1 1 d . . . . .
H5 H 0.620758 0.157529 0.984180 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9225(4) 0.24248(18) 0.6328(3) 0.0237(7) Uani 1 1 d . . . . .
C12 C 0.8721(4) 0.05142(16) 0.7978(3) 0.0167(6) Uani 1 1 d . . . . .
C7 C 0.8025(4) 0.02165(16) 0.8977(3) 0.0179(6) Uani 1 1 d . . . . .
C10 C 0.9896(4) -0.05332(16) 0.7429(3) 0.0195(7) Uani 1 1 d . . . . .
H10 H 1.052968 -0.079571 0.692467 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7084(4) 0.06376(17) 0.9685(3) 0.0218(7) Uani 1 1 d . . . . .
H6 H 0.660915 0.046258 1.036851 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1894(4) 0.17410(17) 0.7082(3) 0.0228(7) Uani 1 1 d . . . . .
C14 C 0.5108(4) 0.10185(19) 0.3871(3) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.405218 0.110577 0.342424 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.75140(10) -0.08624(4) 1.03855(7) 0.02437(17) Uani 1 1 d . . . . .
O4 O 1.0241(3) 0.04482(11) 0.62494(18) 0.0179(4) Uani 1 1 d . . . . .
C16 C 0.5661(4) -0.02141(19) 0.3268(3) 0.0284(8) Uani 1 1 d . . . . .
H16A H 0.444804 -0.030935 0.321371 0.043 Uiso 1 1 calc R U . . .
H16B H 0.628155 -0.057375 0.371484 0.043 Uiso 1 1 calc R U . . .
H16C H 0.602441 -0.018484 0.245536 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5664(5) 0.21722(19) 0.4909(4) 0.0381(9) Uani 1 1 d . . . . .
H17A H 0.652966 0.246792 0.463408 0.057 Uiso 1 1 calc R U . . .
H17B H 0.563645 0.222313 0.578155 0.057 Uiso 1 1 calc R U . . .
H17C H 0.455974 0.229061 0.449697 0.057 Uiso 1 1 calc R U . . .
N3 N 0.7392(3) 0.05242(15) 0.4659(2) 0.0210(6) Uani 1 1 d . . . . .
N2 N 0.7466(3) 0.11670(14) 0.5118(2) 0.0192(6) Uani 1 1 d . . . . .
C13 C 0.6004(4) 0.04259(18) 0.3902(3) 0.0239(7) Uani 1 1 d . . . . .
O3 O 1.3162(3) 0.19050(13) 0.7579(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.827(5) 0.025(2) 0.481(4) 0.039(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.172(3) . ?
Re1 C1 1.917(3) . ?
Re1 C2 1.908(4) . ?
Re1 C3 1.923(4) . ?
Re1 O4 2.140(2) . ?
Re1 N2 2.204(3) . ?
N1 C4 1.329(4) . ?
N1 C12 1.371(4) . ?
O1 C1 1.155(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(4) . ?
C9 C10 1.405(4) . ?
C8 C7 1.408(5) . ?
C8 Cl1 1.743(3) . ?
C11 C12 1.428(4) . ?
C11 C10 1.379(5) . ?
C11 O4 1.333(4) . ?
C15 C14 1.405(5) . ?
C15 C17 1.486(5) . ?
C15 N2 1.333(4) . ?
O2 C2 1.158(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(5) . ?
C12 C7 1.423(4) . ?
C7 C6 1.418(4) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C3 O3 1.150(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.382(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.474(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N3 N2 1.383(4) . ?
N3 C13 1.337(4) . ?
N3 H3 0.89(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 N2 84.29(9) . . ?
C1 Re1 N1 175.77(12) . . ?
C1 Re1 C3 87.52(13) . . ?
C1 Re1 O4 101.30(11) . . ?
C1 Re1 N2 91.80(12) . . ?
C2 Re1 N1 94.91(12) . . ?
C2 Re1 C1 87.24(13) . . ?
C2 Re1 C3 85.32(14) . . ?
C2 Re1 O4 171.46(11) . . ?
C2 Re1 N2 98.43(12) . . ?
C3 Re1 N1 96.29(11) . . ?
C3 Re1 O4 95.26(12) . . ?
C3 Re1 N2 176.15(12) . . ?
O4 Re1 N1 76.56(9) . . ?
O4 Re1 N2 81.15(9) . . ?
C4 N1 Re1 127.2(2) . . ?
C4 N1 C12 119.0(3) . . ?
C12 N1 Re1 113.81(19) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 Cl1 119.7(3) . . ?
C7 C8 Cl1 119.2(2) . . ?
C10 C11 C12 117.3(3) . . ?
O4 C11 C12 118.8(3) . . ?
O4 C11 C10 123.9(3) . . ?
O1 C1 Re1 177.4(3) . . ?
C14 C15 C17 128.0(3) . . ?
N2 C15 C14 110.0(3) . . ?
N2 C15 C17 122.0(3) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
O2 C2 Re1 175.5(3) . . ?
N1 C12 C11 115.9(3) . . ?
N1 C12 C7 121.9(3) . . ?
C7 C12 C11 122.2(3) . . ?
C8 C7 C12 117.1(3) . . ?
C8 C7 C6 125.8(3) . . ?
C6 C7 C12 117.1(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
O3 C3 Re1 176.7(3) . . ?
C15 C14 H14 126.8 . . ?
C13 C14 C15 106.5(3) . . ?
C13 C14 H14 126.8 . . ?
C11 O4 Re1 114.68(18) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 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 . . ?
N2 N3 H3 120(3) . . ?
C13 N3 N2 111.9(3) . . ?
C13 N3 H3 128(3) . . ?
C15 N2 Re1 134.9(2) . . ?
C15 N2 N3 105.3(3) . . ?
N3 N2 Re1 119.06(19) . . ?
C14 C13 C16 131.4(3) . . ?
N3 C13 C14 106.4(3) . . ?
N3 C13 C16 122.2(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O1 0.95 2.45 3.271(4) 144.4 4_566 yes
C10 H10 N3 0.95 2.59 3.327(4) 134.4 3_756 yes
N3 H3 O4 0.89(4) 2.17(4) 2.742(3) 121(3) . yes
N3 H3 O4 0.89(4) 2.24(4) 2.955(3) 137(4) 3_756 yes

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 -178.8(2) . . . . ?
Re1 N1 C12 C11 -2.3(3) . . . . ?
Re1 N1 C12 C7 178.0(2) . . . . ?
N1 C4 C5 C6 0.5(5) . . . . ?
N1 C12 C7 C8 -179.8(3) . . . . ?
N1 C12 C7 C6 1.1(4) . . . . ?
C9 C8 C7 C12 -0.1(4) . . . . ?
C9 C8 C7 C6 178.9(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C8 C7 C6 C5 -178.1(3) . . . . ?
C11 C12 C7 C8 0.5(4) . . . . ?
C11 C12 C7 C6 -178.6(3) . . . . ?
C15 C14 C13 C16 -178.1(3) . . . . ?
C15 C14 C13 N3 1.1(4) . . . . ?
C4 N1 C12 C11 177.4(3) . . . . ?
C4 N1 C12 C7 -2.4(4) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C12 N1 C4 C5 1.6(5) . . . . ?
C12 C11 C10 C9 0.9(5) . . . . ?
C12 C11 O4 Re1 4.3(3) . . . . ?
C12 C7 C6 C5 0.9(5) . . . . ?
C10 C9 C8 C7 0.2(5) . . . . ?
C10 C9 C8 Cl1 -179.1(2) . . . . ?
C10 C11 C12 N1 179.4(3) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C11 O4 Re1 -176.4(2) . . . . ?
C14 C15 N2 Re1 170.1(2) . . . . ?
C14 C15 N2 N3 0.3(3) . . . . ?
Cl1 C8 C7 C12 179.1(2) . . . . ?
Cl1 C8 C7 C6 -1.9(4) . . . . ?
O4 C11 C12 N1 -1.3(4) . . . . ?
O4 C11 C12 C7 178.4(3) . . . . ?
O4 C11 C10 C9 -178.4(3) . . . . ?
C17 C15 C14 C13 -180.0(3) . . . . ?
C17 C15 N2 Re1 -10.8(5) . . . . ?
C17 C15 N2 N3 179.4(3) . . . . ?
N2 C15 C14 C13 -0.9(4) . . . . ?
N2 N3 C13 C14 -1.0(4) . . . . ?
N2 N3 C13 C16 178.3(3) . . . . ?
C13 N3 N2 Re1 -171.3(2) . . . . ?
C13 N3 N2 C15 0.5(3) . . . . ?

_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 1.405
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8-re(co)3(meQ)hphpz
_database_code_depnum_ccdc_archive 'CCDC 2349890'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(5-phenyl-1H-pyrazole)-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C22 H16 N3 O4 Re'
_chemical_formula_sum            'C22 H16 N3 O4 Re'
_chemical_formula_weight         572.58
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8950(2)
_cell_length_b                   10.3914(4)
_cell_length_c                   12.3893(3)
_cell_angle_alpha                79.872(3)
_cell_angle_beta                 84.527(2)
_cell_angle_gamma                83.437(3)
_cell_volume                     991.08(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11582
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.8550
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.294
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.699
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3668
_reflns_number_total             3747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.087
_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)+(0.0318P)²+1.0943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C18(H18), C10(H10), C22(H22), C21(H21), C5(H5), C8(H8),
 C19(H19), C9(H9), C6(H6), C20(H20)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.06060(2) 0.71549(2) 0.77679(2) 0.01268(6) Uani 1 1 d . . . . .
O4 O 0.0153(3) 0.5203(2) 0.77442(19) 0.0157(4) Uani 1 1 d . . . . .
O1 O -0.1164(3) 0.7084(2) 1.00841(19) 0.0215(5) Uani 1 1 d . . . . .
O3 O -0.2715(3) 0.8567(2) 0.68536(19) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.3068(3) 0.6178(2) 0.8294(2) 0.0142(5) Uani 1 1 d . . . . .
O2 O 0.1597(3) 0.9886(2) 0.7937(2) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.1777(3) 0.6811(3) 0.6133(2) 0.0185(6) Uani 1 1 d . . . . .
N3 N 0.3345(3) 0.4849(2) 0.8501(2) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.0837(4) 0.4702(3) 0.6860(3) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.1229(4) 0.8863(3) 0.7855(3) 0.0161(6) Uani 1 1 d . . . . .
C17 C 0.5669(4) 0.3036(3) 0.8740(3) 0.0162(6) Uani 1 1 d . . . . .
C12 C 0.1701(4) 0.5527(3) 0.5999(3) 0.0178(6) Uani 1 1 d . . . . .
C3 C -0.1483(4) 0.8014(3) 0.7190(3) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.5017(4) 0.4434(3) 0.8592(2) 0.0146(6) Uani 1 1 d . . . . .
C15 C 0.5868(4) 0.5551(3) 0.8447(3) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.706033 0.559255 0.846783 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2439(4) 0.5031(3) 0.5044(3) 0.0235(7) Uani 1 1 d . . . . .
C1 C -0.0465(4) 0.7115(3) 0.9212(3) 0.0154(6) Uani 1 1 d . . . . .
C16 C 0.4605(4) 0.6605(3) 0.8264(3) 0.0179(6) Uani 1 1 d . . . . .
H16 H 0.481263 0.750347 0.813480 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7318(4) 0.2670(3) 0.9078(3) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.798097 0.331405 0.923145 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0777(4) 0.3397(3) 0.6766(3) 0.0225(7) Uani 1 1 d . . . . .
H10 H 0.022071 0.282863 0.734242 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4716(4) 0.2083(3) 0.8514(3) 0.0193(6) Uani 1 1 d . . . . .
H22 H 0.359593 0.232712 0.827835 0.023 Uiso 1 1 calc R U . . .
C21 C 0.5394(4) 0.0775(3) 0.8630(3) 0.0239(7) Uani 1 1 d . . . . .
H21 H 0.473668 0.012680 0.847626 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3283(5) 0.7185(4) 0.4355(3) 0.0295(8) Uani 1 1 d . . . . .
H5 H 0.381480 0.778055 0.378835 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2340(5) 0.3698(4) 0.4977(3) 0.0294(8) Uani 1 1 d . . . . .
H8 H 0.283398 0.335267 0.434536 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7986(4) 0.1361(3) 0.9190(3) 0.0271(8) Uani 1 1 d . . . . .
H19 H 0.910892 0.111456 0.941923 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1535(5) 0.2908(4) 0.5822(3) 0.0299(8) Uani 1 1 d . . . . .
H9 H 0.148469 0.201104 0.577349 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3241(5) 0.5925(4) 0.4216(3) 0.0293(8) Uani 1 1 d . . . . .
H6 H 0.375179 0.564297 0.356098 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7033(5) 0.0416(3) 0.8970(3) 0.0267(8) Uani 1 1 d . . . . .
H20 H 0.749635 -0.047752 0.905163 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2549(4) 0.7629(3) 0.5326(3) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.2658(5) 0.9015(4) 0.5457(3) 0.0335(9) Uani 1 1 d . . . . .
H13A H 0.151498 0.941836 0.565925 0.050 Uiso 1 1 calc R U . . .
H13B H 0.311370 0.950646 0.476164 0.050 Uiso 1 1 calc R U . . .
H13C H 0.341612 0.903059 0.603506 0.050 Uiso 1 1 calc R U . . .
H3 H 0.255(5) 0.445(3) 0.853(3) 0.008(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.105(2) . ?
Re1 N2 2.189(2) . ?
Re1 N1 2.215(3) . ?
Re1 C2 1.918(3) . ?
Re1 C3 1.922(3) . ?
Re1 C1 1.900(3) . ?
O4 C11 1.336(4) . ?
O1 C1 1.162(4) . ?
O3 C3 1.147(4) . ?
N2 N3 1.356(4) . ?
N2 C16 1.333(4) . ?
O2 C2 1.158(4) . ?
N1 C12 1.382(4) . ?
N1 C4 1.340(4) . ?
N3 C14 1.350(4) . ?
N3 H3 0.79(4) . ?
C11 C12 1.419(5) . ?
C11 C10 1.387(4) . ?
C17 C14 1.471(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.390(4) . ?
C12 C7 1.421(5) . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(4) . ?
C7 C8 1.413(5) . ?
C7 C6 1.411(5) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.411(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(6) . ?
C5 C4 1.414(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C4 C13 1.490(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O4 Re1 N2 81.51(9) . . ?
O4 Re1 N1 77.05(9) . . ?
N2 Re1 N1 82.22(10) . . ?
C2 Re1 O4 174.22(10) . . ?
C2 Re1 N2 92.75(11) . . ?
C2 Re1 N1 102.99(12) . . ?
C2 Re1 C3 87.59(12) . . ?
C3 Re1 O4 98.18(11) . . ?
C3 Re1 N2 175.55(11) . . ?
C3 Re1 N1 93.38(12) . . ?
C1 Re1 O4 92.36(11) . . ?
C1 Re1 N2 95.41(11) . . ?
C1 Re1 N1 169.36(11) . . ?
C1 Re1 C2 87.45(13) . . ?
C1 Re1 C3 89.04(13) . . ?
C11 O4 Re1 115.72(19) . . ?
N3 N2 Re1 120.76(19) . . ?
C16 N2 Re1 132.4(2) . . ?
C16 N2 N3 105.4(2) . . ?
C12 N1 Re1 111.1(2) . . ?
C4 N1 Re1 129.9(2) . . ?
C4 N1 C12 119.0(3) . . ?
N2 N3 H3 118(2) . . ?
C14 N3 N2 111.8(3) . . ?
C14 N3 H3 131(2) . . ?
O4 C11 C12 118.7(3) . . ?
O4 C11 C10 122.6(3) . . ?
C10 C11 C12 118.7(3) . . ?
O2 C2 Re1 178.2(3) . . ?
C18 C17 C14 118.7(3) . . ?
C22 C17 C14 121.8(3) . . ?
C22 C17 C18 119.4(3) . . ?
N1 C12 C11 117.2(3) . . ?
N1 C12 C7 122.5(3) . . ?
C11 C12 C7 120.3(3) . . ?
O3 C3 Re1 177.7(3) . . ?
N3 C14 C17 122.5(3) . . ?
N3 C14 C15 106.5(3) . . ?
C15 C14 C17 130.8(3) . . ?
C14 C15 H15 127.3 . . ?
C14 C15 C16 105.4(3) . . ?
C16 C15 H15 127.3 . . ?
C8 C7 C12 119.2(3) . . ?
C6 C7 C12 116.6(3) . . ?
C6 C7 C8 124.2(3) . . ?
O1 C1 Re1 178.0(3) . . ?
N2 C16 C15 110.9(3) . . ?
N2 C16 H16 124.6 . . ?
C15 C16 H16 124.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C17 C22 H22 119.8 . . ?
C17 C22 C21 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
N1 C4 C5 120.6(3) . . ?
N1 C4 C13 119.9(3) . . ?
C5 C4 C13 119.5(3) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 O4 0.95 2.53 3.406(4) 152.9 1_655 yes
C13 H13B O3 0.98 2.58 3.461(4) 149.0 2_576 yes

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 O4 C11 C12 -3.8(3) . . . . ?
Re1 O4 C11 C10 174.4(2) . . . . ?
Re1 N2 N3 C14 167.3(2) . . . . ?
Re1 N2 C16 C15 -165.6(2) . . . . ?
Re1 N1 C12 C11 3.5(3) . . . . ?
Re1 N1 C12 C7 -176.8(2) . . . . ?
Re1 N1 C4 C5 177.2(2) . . . . ?
Re1 N1 C4 C13 -2.0(5) . . . . ?
O4 C11 C12 N1 0.0(4) . . . . ?
O4 C11 C12 C7 -179.8(3) . . . . ?
O4 C11 C10 C9 -179.2(3) . . . . ?
N2 N3 C14 C17 -175.7(3) . . . . ?
N2 N3 C14 C15 0.6(4) . . . . ?
N1 C12 C7 C8 178.6(3) . . . . ?
N1 C12 C7 C6 -1.1(4) . . . . ?
N3 N2 C16 C15 0.2(4) . . . . ?
N3 C14 C15 C16 -0.4(4) . . . . ?
C11 C12 C7 C8 -1.7(5) . . . . ?
C11 C12 C7 C6 178.6(3) . . . . ?
C11 C10 C9 C8 -0.2(5) . . . . ?
C17 C14 C15 C16 175.5(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C17 C22 C21 C20 -0.2(5) . . . . ?
C12 N1 C4 C5 -0.3(5) . . . . ?
C12 N1 C4 C13 -179.6(3) . . . . ?
C12 C11 C10 C9 -1.1(4) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C12 C7 C6 C5 0.1(5) . . . . ?
C14 C17 C18 C19 -177.9(3) . . . . ?
C14 C17 C22 C21 177.9(3) . . . . ?
C14 C15 C16 N2 0.1(4) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C16 N2 N3 C14 -0.5(4) . . . . ?
C18 C17 C14 N3 -165.4(3) . . . . ?
C18 C17 C14 C15 19.3(5) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C10 C11 C12 N1 -178.2(3) . . . . ?
C10 C11 C12 C7 2.0(4) . . . . ?
C22 C17 C14 N3 17.1(5) . . . . ?
C22 C17 C14 C15 -158.3(3) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
C22 C21 C20 C19 -0.2(6) . . . . ?
C8 C7 C6 C5 -179.6(3) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C6 C5 C4 N1 -0.6(5) . . . . ?
C6 C5 C4 C13 178.6(3) . . . . ?
C4 N1 C12 C11 -178.5(3) . . . . ?
C4 N1 C12 C7 1.2(4) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12-re(co)3(ClQ)hphpz
_database_code_depnum_ccdc_archive 'CCDC 2349894'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(5-phenyl-1H-pyrazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C21 H13 Cl N3 O4 Re'
_chemical_formula_sum            'C21 H13 Cl N3 O4 Re'
_chemical_formula_weight         592.99
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8714(6)
_cell_length_b                   10.2322(6)
_cell_length_c                   11.4613(6)
_cell_angle_alpha                67.014(5)
_cell_angle_beta                 75.785(5)
_cell_angle_gamma                65.454(6)
_cell_volume                     964.62(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.5570
_cell_measurement_theta_min      4.2090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13414
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.843
_diffrn_reflns_theta_min         4.211
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3345
_reflns_number_total             3660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.035
_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)+(0.0226P)²+3.8048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C14(H14), C5(H5), C4(H4), C9(H9), C6(H6), C20(H20), C17(H17),
 C18(H18), C15(H15), C21(H21), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.48085(2) 0.35026(2) 0.75015(2) 0.01661(7) Uani 1 1 d . . . . .
Cl1 Cl -0.21641(13) 0.87873(13) 0.88130(13) 0.0267(3) Uani 1 1 d . . . . .
C19 C 0.9508(6) 0.8978(6) 0.2599(5) 0.0295(12) Uani 1 1 d . . . . .
H19 H 1.015034 0.939451 0.193025 0.035 Uiso 1 1 calc R U . . .
N2 N 0.5430(4) 0.5515(4) 0.6827(4) 0.0168(8) Uani 1 1 d . . . . .
C3 C 0.4224(5) 0.1760(5) 0.8135(5) 0.0190(10) Uani 1 1 d . . . . .
N1 N 0.3078(4) 0.4638(4) 0.8737(4) 0.0172(8) Uani 1 1 d . . . . .
C14 C 0.5817(5) 0.7616(5) 0.6642(5) 0.0195(10) Uani 1 1 d . . . . .
H14 H 0.576603 0.847058 0.681671 0.023 Uiso 1 1 calc R U . . .
O2 O 0.7160(4) 0.1933(4) 0.9398(4) 0.0289(8) Uani 1 1 d . . . . .
C7 C 0.0614(5) 0.6613(5) 0.8776(5) 0.0201(10) Uani 1 1 d . . . . .
C5 C 0.1908(6) 0.5199(6) 1.0661(5) 0.0225(10) Uani 1 1 d . . . . .
H5 H 0.195359 0.497473 1.153952 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6641(5) 0.7114(5) 0.5632(5) 0.0194(10) Uani 1 1 d . . . . .
C12 C 0.1843(5) 0.5742(5) 0.8123(5) 0.0167(9) Uani 1 1 d . . . . .
C4 C 0.3100(5) 0.4382(5) 0.9951(5) 0.0197(10) Uani 1 1 d . . . . .
H4 H 0.395164 0.361815 1.036544 0.024 Uiso 1 1 calc R U . . .
C8 C -0.0597(5) 0.7713(5) 0.8064(5) 0.0223(11) Uani 1 1 d . . . . .
C11 C 0.1886(5) 0.5925(5) 0.6817(5) 0.0180(10) Uani 1 1 d . . . . .
C9 C -0.0547(5) 0.7925(5) 0.6795(5) 0.0202(10) Uani 1 1 d . . . . .
H9 H -0.136304 0.868955 0.633324 0.024 Uiso 1 1 calc R U . . .
C6 C 0.0687(5) 0.6313(5) 1.0074(5) 0.0208(10) Uani 1 1 d . . . . .
H6 H -0.011145 0.688538 1.053900 0.025 Uiso 1 1 calc R U . . .
C20 C 0.9722(6) 0.7443(6) 0.2964(5) 0.0255(11) Uani 1 1 d . . . . .
H20 H 1.051650 0.681353 0.254199 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7404(5) 0.9279(5) 0.4199(5) 0.0233(11) Uani 1 1 d . . . . .
H17 H 0.661096 0.990991 0.462172 0.028 Uiso 1 1 calc R U . . .
C18 C 0.8340(6) 0.9896(6) 0.3224(6) 0.0300(12) Uani 1 1 d . . . . .
H18 H 0.818478 1.094390 0.298195 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5079(5) 0.6603(5) 0.7348(5) 0.0197(10) Uani 1 1 d . . . . .
H15 H 0.441610 0.667033 0.809723 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8792(5) 0.6826(5) 0.3935(5) 0.0217(10) Uani 1 1 d . . . . .
H21 H 0.895185 0.577667 0.417392 0.026 Uiso 1 1 calc R U . . .
N3 N 0.6391(4) 0.5859(4) 0.5776(4) 0.0185(8) Uani 1 1 d . . . . .
C2 C 0.6292(5) 0.2466(5) 0.8670(5) 0.0221(11) Uani 1 1 d . . . . .
O1 O 0.6906(4) 0.1794(4) 0.5672(4) 0.0280(8) Uani 1 1 d . . . . .
O4 O 0.3060(3) 0.5038(3) 0.6289(3) 0.0169(7) Uani 1 1 d . . . . .
C1 C 0.6152(5) 0.2507(5) 0.6320(5) 0.0211(10) Uani 1 1 d . . . . .
C16 C 0.7615(5) 0.7738(5) 0.4568(5) 0.0195(10) Uani 1 1 d . . . . .
O3 O 0.3947(4) 0.0661(4) 0.8508(4) 0.0293(9) Uani 1 1 d . . . . .
C10 C 0.0677(5) 0.7043(5) 0.6162(5) 0.0207(10) Uani 1 1 d . . . . .
H10 H 0.067855 0.721088 0.528595 0.025 Uiso 1 1 calc R U . . .
H3 H 0.668(7) 0.547(8) 0.518(7) 0.05(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.189(4) . ?
Re1 C3 1.918(5) . ?
Re1 N1 2.173(4) . ?
Re1 C2 1.904(5) . ?
Re1 O4 2.145(3) . ?
Re1 C1 1.924(5) . ?
Cl1 C8 1.735(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C19 C18 1.395(8) . ?
N2 C15 1.346(6) . ?
N2 N3 1.364(6) . ?
C3 O3 1.159(6) . ?
N1 C12 1.383(6) . ?
N1 C4 1.316(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(7) . ?
C14 C15 1.394(7) . ?
O2 C2 1.155(6) . ?
C7 C12 1.415(6) . ?
C7 C8 1.416(7) . ?
C7 C6 1.411(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.410(6) . ?
C5 C6 1.364(7) . ?
C13 N3 1.347(6) . ?
C13 C16 1.465(7) . ?
C12 C11 1.427(7) . ?
C4 H4 0.9500 . ?
C8 C9 1.376(7) . ?
C11 O4 1.320(5) . ?
C11 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(6) . ?
C6 H6 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(7) . ?
C17 C16 1.399(6) . ?
C18 H18 0.9500 . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C16 1.400(6) . ?
N3 H3 0.86(7) . ?
O1 C1 1.157(6) . ?
C10 H10 0.9500 . ?

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
C3 Re1 N2 178.23(17) . . ?
C3 Re1 N1 93.21(16) . . ?
C3 Re1 O4 98.51(17) . . ?
C3 Re1 C1 83.60(19) . . ?
N1 Re1 N2 85.05(14) . . ?
C2 Re1 N2 90.24(17) . . ?
C2 Re1 C3 89.6(2) . . ?
C2 Re1 N1 95.69(18) . . ?
C2 Re1 O4 169.03(15) . . ?
C2 Re1 C1 90.3(2) . . ?
O4 Re1 N2 81.41(13) . . ?
O4 Re1 N1 76.60(14) . . ?
C1 Re1 N2 98.17(17) . . ?
C1 Re1 N1 173.23(18) . . ?
C1 Re1 O4 97.92(17) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C15 N2 Re1 130.2(3) . . ?
C15 N2 N3 104.8(4) . . ?
N3 N2 Re1 124.8(3) . . ?
O3 C3 Re1 176.4(4) . . ?
C12 N1 Re1 113.3(3) . . ?
C4 N1 Re1 127.4(3) . . ?
C4 N1 C12 119.4(4) . . ?
C13 C14 H14 127.2 . . ?
C13 C14 C15 105.5(4) . . ?
C15 C14 H14 127.2 . . ?
C12 C7 C8 116.7(5) . . ?
C6 C7 C12 117.8(4) . . ?
C6 C7 C8 125.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C14 C13 C16 130.4(4) . . ?
N3 C13 C14 106.7(4) . . ?
N3 C13 C16 122.9(4) . . ?
N1 C12 C7 121.1(4) . . ?
N1 C12 C11 116.0(4) . . ?
C7 C12 C11 122.9(4) . . ?
N1 C4 C5 122.4(5) . . ?
N1 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C7 C8 Cl1 119.3(4) . . ?
C9 C8 Cl1 119.9(4) . . ?
C9 C8 C7 120.8(4) . . ?
O4 C11 C12 119.0(4) . . ?
O4 C11 C10 123.3(5) . . ?
C10 C11 C12 117.7(4) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
N2 C15 C14 110.9(4) . . ?
N2 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C16 120.3(4) . . ?
C16 C21 H21 119.8 . . ?
N2 N3 H3 126(5) . . ?
C13 N3 N2 112.0(4) . . ?
C13 N3 H3 121(5) . . ?
O2 C2 Re1 175.1(4) . . ?
C11 O4 Re1 115.0(3) . . ?
O1 C1 Re1 173.2(4) . . ?
C17 C16 C13 119.3(4) . . ?
C17 C16 C21 118.7(5) . . ?
C21 C16 C13 122.0(4) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O4 0.86(7) 1.88(7) 2.718(5) 167(7) 2_666 yes

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 C15 C14 175.3(3) . . . . ?
Re1 N2 N3 C13 -176.1(3) . . . . ?
Re1 N1 C12 C7 -179.1(3) . . . . ?
Re1 N1 C12 C11 1.6(5) . . . . ?
Re1 N1 C4 C5 179.7(3) . . . . ?
Cl1 C8 C9 C10 -177.7(4) . . . . ?
C19 C20 C21 C16 0.0(8) . . . . ?
N1 C12 C11 O4 1.0(6) . . . . ?
N1 C12 C11 C10 -178.8(4) . . . . ?
C14 C13 N3 N2 0.6(5) . . . . ?
C14 C13 C16 C17 -23.5(8) . . . . ?
C14 C13 C16 C21 154.0(5) . . . . ?
C7 C12 C11 O4 -178.3(4) . . . . ?
C7 C12 C11 C10 1.9(7) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C13 C14 C15 N2 0.8(6) . . . . ?
C12 N1 C4 C5 -0.3(7) . . . . ?
C12 C7 C8 Cl1 178.2(3) . . . . ?
C12 C7 C8 C9 -1.1(7) . . . . ?
C12 C7 C6 C5 -0.9(7) . . . . ?
C12 C11 O4 Re1 -3.1(5) . . . . ?
C12 C11 C10 C9 -1.4(7) . . . . ?
C4 N1 C12 C7 0.9(6) . . . . ?
C4 N1 C12 C11 -178.4(4) . . . . ?
C4 C5 C6 C7 1.5(7) . . . . ?
C8 C7 C12 N1 -179.9(4) . . . . ?
C8 C7 C12 C11 -0.6(7) . . . . ?
C8 C7 C6 C5 178.7(5) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C6 C7 C12 N1 -0.3(6) . . . . ?
C6 C7 C12 C11 178.9(4) . . . . ?
C6 C7 C8 Cl1 -1.3(7) . . . . ?
C6 C7 C8 C9 179.3(4) . . . . ?
C6 C5 C4 N1 -0.9(7) . . . . ?
C20 C19 C18 C17 -0.1(8) . . . . ?
C20 C21 C16 C13 -177.7(5) . . . . ?
C20 C21 C16 C17 -0.1(7) . . . . ?
C18 C19 C20 C21 0.1(8) . . . . ?
C18 C17 C16 C13 177.7(5) . . . . ?
C18 C17 C16 C21 0.1(8) . . . . ?
C15 N2 N3 C13 -0.1(5) . . . . ?
C15 C14 C13 N3 -0.8(5) . . . . ?
C15 C14 C13 C16 178.9(5) . . . . ?
N3 N2 C15 C14 -0.5(5) . . . . ?
N3 C13 C16 C17 156.1(5) . . . . ?
N3 C13 C16 C21 -26.3(7) . . . . ?
O4 C11 C10 C9 178.8(4) . . . . ?
C16 C13 N3 N2 -179.1(4) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C10 C11 O4 Re1 176.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10-re(co)3(clQ)mehim
_database_code_depnum_ccdc_archive 'CCDC 2349892'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
'tricarbonyl-(2-methylimidazole)-(5-chloroquinolin-8-olato-N,O)-rhenium(I)acetonitrile solvate'
_chemical_formula_moiety         'C16 H11 Cl N3 O4 Re, C2 H3 N'
_chemical_formula_sum            'C18 H14 Cl N4 O4 Re'
_chemical_formula_weight         571.98
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.2506(3)
_cell_length_b                   15.7017(3)
_cell_length_c                   18.1171(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.310(3)
_cell_angle_gamma                90
_cell_volume                     3776.68(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10230
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.9200
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.918
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6326
_reflns_number_total             7149
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.035
_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)+(0.0345P)²+3.1082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-H6
 0.87 with sigma of 0.02
3. Others
 Sof(C19B)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(N8B)=1-FVAR(1)
 Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(N8A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6A), C4(H4), C29(H29), C14(H14), C26(H26), C15(H15), C34(H34),
 C9(H9), C35(H35), C10(H10), C25(H25), C30(H30), C5(H5)
4.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C20A(H20A,H20B,
 H20C), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.40945(2) 0.67483(2) 0.28016(2) 0.02002(6) Uani 1 1 d . . . . .
Re1 Re 0.09422(2) 0.47803(2) 0.72838(2) 0.01850(6) Uani 1 1 d . . . . .
N6 N 0.0842(2) 0.6455(2) 0.2029(2) 0.0224(7) Uani 1 1 d D . . . .
O8 O 0.41338(18) 0.54684(17) 0.24231(16) 0.0190(5) Uani 1 1 d . . . . .
O4 O 0.09022(19) 0.34942(17) 0.76517(16) 0.0202(6) Uani 1 1 d . . . . .
C23 C 0.5544(3) 0.6877(3) 0.3232(3) 0.0299(10) Uani 1 1 d . . . . .
N2 N 0.2563(2) 0.4526(2) 0.7744(2) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.1072(3) 0.3173(2) 0.6426(2) 0.0191(8) Uani 1 1 d . . . . .
C3 C -0.0514(3) 0.4933(3) 0.6889(3) 0.0245(9) Uani 1 1 d . . . . .
N5 N 0.2467(2) 0.6500(2) 0.2303(2) 0.0201(7) Uani 1 1 d . . . . .
O3 O -0.1349(2) 0.5064(2) 0.66811(18) 0.0296(7) Uani 1 1 d . . . . .
C2 C 0.1004(3) 0.5893(3) 0.6871(2) 0.0237(8) Uani 1 1 d . . . . .
O7 O 0.6392(2) 0.6980(2) 0.3468(2) 0.0404(8) Uani 1 1 d . . . . .
C33 C 0.1717(3) 0.6792(3) 0.2504(3) 0.0249(9) Uani 1 1 d . . . . .
O1 O 0.1056(2) 0.5557(2) 0.88756(18) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.1463(4) 0.7695(3) 0.5064(3) 0.0436(12) Uani 1 1 d . . . . .
H18A H 0.095807 0.797583 0.460896 0.065 Uiso 1 1 calc R U . . .
H18B H 0.213338 0.791468 0.513382 0.065 Uiso 1 1 calc R U . . .
H18C H 0.131535 0.781002 0.554240 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3885(3) 0.5138(2) 0.3621(2) 0.0182(8) Uani 1 1 d . . . . .
N4 N 0.3999(2) 0.5995(2) 0.37799(19) 0.0191(7) Uani 1 1 d . . . . .
N1 N 0.0996(2) 0.4041(2) 0.62913(19) 0.0197(7) Uani 1 1 d . . . . .
C11 C 0.1022(3) 0.2903(3) 0.7168(2) 0.0192(8) Uani 1 1 d . . . . .
O5 O 0.4029(2) 0.76407(19) 0.12731(18) 0.0317(7) Uani 1 1 d . . . . .
C13 C 0.3303(3) 0.4801(2) 0.7518(2) 0.0210(8) Uani 1 1 d . . . . .
C24 C 0.3973(3) 0.6269(3) 0.4468(2) 0.0231(8) Uani 1 1 d . . . . .
H24 H 0.407400 0.685795 0.459087 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4040(3) 0.7853(3) 0.3212(3) 0.0327(10) Uani 1 1 d . . . . .
C6 C 0.1209(3) 0.2931(3) 0.5152(2) 0.0260(9) Uani 1 1 d . . . . .
H6A H 0.128132 0.256249 0.476000 0.031 Uiso 1 1 calc R U . . .
N3 N 0.4189(3) 0.4461(2) 0.7991(2) 0.0236(7) Uani 1 1 d . . . . .
C16 C 0.3220(3) 0.5388(3) 0.6856(3) 0.0325(10) Uani 1 1 d . . . . .
H16A H 0.286883 0.590826 0.690739 0.049 Uiso 1 1 calc R U . . .
H16B H 0.284200 0.511043 0.635039 0.049 Uiso 1 1 calc R U . . .
H16C H 0.389625 0.553442 0.687177 0.049 Uiso 1 1 calc R U . . .
O2 O 0.0990(2) 0.65512(18) 0.65888(19) 0.0340(7) Uani 1 1 d . . . . .
C36 C 0.1788(3) 0.7363(3) 0.3172(3) 0.0323(10) Uani 1 1 d . . . . .
H36A H 0.110908 0.750230 0.315295 0.048 Uiso 1 1 calc R U . . .
H36B H 0.213905 0.788745 0.313244 0.048 Uiso 1 1 calc R U . . .
H36C H 0.216239 0.707668 0.367410 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1023(3) 0.4332(3) 0.5605(2) 0.0250(9) Uani 1 1 d . . . . .
H4 H 0.096051 0.492627 0.550250 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3675(3) 0.3427(3) 0.3213(2) 0.0222(8) Uani 1 1 d . . . . .
H29 H 0.359614 0.284107 0.307189 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3611(3) 0.3681(3) 0.3919(2) 0.0210(8) Uani 1 1 d . . . . .
C17 C 0.1435(3) 0.6785(3) 0.4926(3) 0.0303(10) Uani 1 1 d . . . . .
C14 C 0.4014(3) 0.3939(3) 0.8529(3) 0.0261(9) Uani 1 1 d . . . . .
H14 H 0.449891 0.361208 0.892871 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3669(3) 0.4878(3) 0.4862(2) 0.0219(8) Uani 1 1 d . . . . .
H26 H 0.354533 0.450801 0.523126 0.026 Uiso 1 1 calc R U . . .
O6 O 0.4054(3) 0.8528(2) 0.3484(2) 0.0567(11) Uani 1 1 d . . . . .
C15 C 0.3013(3) 0.3981(3) 0.8381(2) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.267167 0.368448 0.866569 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1169(3) 0.2599(3) 0.5865(2) 0.0221(8) Uani 1 1 d . . . . .
C34 C 0.1024(3) 0.5942(3) 0.1489(2) 0.0250(9) Uani 1 1 d . . . . .
H34 H 0.053783 0.563403 0.107255 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1245(3) 0.1721(3) 0.6077(3) 0.0243(9) Uani 1 1 d . . . . .
C21 C 0.4059(3) 0.7303(3) 0.1845(3) 0.0258(9) Uani 1 1 d . . . . .
C9 C 0.1223(3) 0.1461(3) 0.6782(2) 0.0247(9) Uani 1 1 d . . . . .
H9 H 0.128974 0.087097 0.690800 0.030 Uiso 1 1 calc R U . . .
C1 C 0.1012(3) 0.5282(2) 0.8272(3) 0.0237(9) Uani 1 1 d . . . . .
C35 C 0.2035(3) 0.5957(3) 0.1662(2) 0.0243(8) Uani 1 1 d . . . . .
H35 H 0.238610 0.564971 0.139159 0.029 Uiso 1 1 calc R U . . .
N7 N 0.1425(3) 0.6070(3) 0.4827(2) 0.0377(9) Uani 1 1 d . . . . .
Cl19 Cl 0.34170(8) 0.29329(6) 0.45600(6) 0.0292(2) Uani 1 1 d . . . . .
Cl31 Cl 0.13619(8) 0.09676(7) 0.54011(6) 0.0336(2) Uani 1 1 d . . . . .
C10 C 0.1103(3) 0.2035(3) 0.7332(2) 0.0239(9) Uani 1 1 d . . . . .
H10 H 0.107818 0.183203 0.781862 0.029 Uiso 1 1 calc R U . . .
C25 C 0.3804(3) 0.5731(3) 0.5012(2) 0.0239(9) Uani 1 1 d . . . . .
H25 H 0.378223 0.595613 0.549258 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3855(3) 0.4013(3) 0.2700(2) 0.0206(8) Uani 1 1 d . . . . .
H30 H 0.390709 0.381985 0.221955 0.025 Uiso 1 1 calc R U . . .
C5 C 0.1142(3) 0.3788(3) 0.5037(2) 0.0261(9) Uani 1 1 d . . . . .
H5 H 0.117613 0.401985 0.456258 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3716(3) 0.4553(3) 0.4150(2) 0.0186(8) Uani 1 1 d . . . . .
C31 C 0.3957(3) 0.4876(3) 0.2882(2) 0.0196(8) Uani 1 1 d . . . . .
C19A C 0.634(3) 0.068(3) 0.485(2) 0.035(8) Uiso 0.26(4) 1 d . . P A 1
C20A C 0.624(3) -0.021(2) 0.460(2) 0.034(7) Uiso 0.26(4) 1 d . . P A 1
H20A H 0.688628 -0.049619 0.484708 0.051 Uiso 0.26(4) 1 calc R U P A 1
H20B H 0.603715 -0.023143 0.402089 0.051 Uiso 0.26(4) 1 calc R U P A 1
H20C H 0.572668 -0.048595 0.475667 0.051 Uiso 0.26(4) 1 calc R U P A 1
N8A N 0.641(3) 0.136(2) 0.504(2) 0.061(10) Uiso 0.26(4) 1 d . . P A 1
C19B C 0.6370(7) 0.0304(16) 0.4776(9) 0.059(5) Uani 0.74(4) 1 d . . P A 2
C20B C 0.6095(9) -0.0577(19) 0.4538(7) 0.072(6) Uani 0.74(4) 1 d . . P A 2
H20D H 0.645534 -0.095887 0.497754 0.107 Uiso 0.74(4) 1 calc R U P A 2
H20E H 0.627815 -0.071402 0.407932 0.107 Uiso 0.74(4) 1 calc R U P A 2
H20F H 0.536769 -0.065053 0.439534 0.107 Uiso 0.74(4) 1 calc R U P A 2
N8B N 0.6547(9) 0.1003(15) 0.4964(11) 0.101(8) Uani 0.74(4) 1 d . . P A 2
H6 H 0.0270(19) 0.652(3) 0.206(2) 0.016(11) Uiso 1 1 d D . . . .
H3 H 0.481(4) 0.452(3) 0.793(3) 0.046(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O8 2.131(3) . ?
Re2 C23 1.936(4) . ?
Re2 N5 2.197(3) . ?
Re2 N4 2.176(3) . ?
Re2 C22 1.899(5) . ?
Re2 C21 1.923(4) . ?
Re1 O4 2.134(3) . ?
Re1 N2 2.189(3) . ?
Re1 C3 1.948(4) . ?
Re1 C2 1.915(4) . ?
Re1 N1 2.165(3) . ?
Re1 C1 1.926(4) . ?
N6 C33 1.340(5) . ?
N6 C34 1.362(5) . ?
N6 H6 0.841(19) . ?
O8 C31 1.332(5) . ?
O4 C11 1.329(5) . ?
C23 O7 1.137(5) . ?
N2 C13 1.333(5) . ?
N2 C15 1.392(5) . ?
C12 N1 1.381(5) . ?
C12 C11 1.436(5) . ?
C12 C7 1.403(6) . ?
C3 O3 1.129(5) . ?
N5 C33 1.328(5) . ?
N5 C35 1.390(5) . ?
C2 O2 1.150(5) . ?
C33 C36 1.481(6) . ?
O1 C1 1.155(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.448(6) . ?
C32 N4 1.373(5) . ?
C32 C27 1.410(5) . ?
C32 C31 1.439(5) . ?
N4 C24 1.333(5) . ?
N1 C4 1.338(5) . ?
C11 C10 1.391(5) . ?
O5 C21 1.152(5) . ?
C13 N3 1.352(5) . ?
C13 C16 1.483(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C22 O6 1.166(6) . ?
C6 H6A 0.9500 . ?
C6 C7 1.413(6) . ?
C6 C5 1.360(6) . ?
N3 C14 1.363(5) . ?
N3 H3 0.94(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.375(6) . ?
C29 C30 1.397(6) . ?
C28 Cl19 1.743(4) . ?
C28 C27 1.423(5) . ?
C17 N7 1.136(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.368(6) . ?
C26 C27 1.411(5) . ?
C15 H15 0.9500 . ?
C7 C8 1.425(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.359(5) . ?
C8 C9 1.354(6) . ?
C8 Cl31 1.753(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C35 H35 0.9500 . ?
C10 H10 0.9500 . ?
C25 H25 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C5 H5 0.9500 . ?
C19A C20A 1.45(4) . ?
C19A N8A 1.12(6) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19B C20B 1.460(18) . ?
C19B N8B 1.149(18) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?

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
O8 Re2 N5 81.24(11) . . ?
O8 Re2 N4 76.48(11) . . ?
C23 Re2 O8 94.54(15) . . ?
C23 Re2 N5 175.73(16) . . ?
C23 Re2 N4 95.89(15) . . ?
N4 Re2 N5 82.50(12) . . ?
C22 Re2 O8 175.32(15) . . ?
C22 Re2 C23 86.35(19) . . ?
C22 Re2 N5 97.80(16) . . ?
C22 Re2 N4 98.87(16) . . ?
C22 Re2 C21 87.00(18) . . ?
C21 Re2 O8 97.59(14) . . ?
C21 Re2 C23 89.42(18) . . ?
C21 Re2 N5 91.80(15) . . ?
C21 Re2 N4 172.30(14) . . ?
O4 Re1 N2 81.55(11) . . ?
O4 Re1 N1 76.39(11) . . ?
C3 Re1 O4 94.88(14) . . ?
C3 Re1 N2 176.43(14) . . ?
C3 Re1 N1 96.60(15) . . ?
C2 Re1 O4 174.65(14) . . ?
C2 Re1 N2 97.08(15) . . ?
C2 Re1 C3 86.46(17) . . ?
C2 Re1 N1 98.32(15) . . ?
C2 Re1 C1 89.74(17) . . ?
N1 Re1 N2 82.40(12) . . ?
C1 Re1 O4 95.46(14) . . ?
C1 Re1 N2 91.72(15) . . ?
C1 Re1 C3 88.82(17) . . ?
C1 Re1 N1 170.53(14) . . ?
C33 N6 C34 108.6(3) . . ?
C33 N6 H6 128(3) . . ?
C34 N6 H6 124(3) . . ?
C31 O8 Re2 115.2(2) . . ?
C11 O4 Re1 115.5(2) . . ?
O7 C23 Re2 177.4(4) . . ?
C13 N2 Re1 131.8(3) . . ?
C13 N2 C15 106.0(3) . . ?
C15 N2 Re1 122.1(2) . . ?
N1 C12 C11 115.4(4) . . ?
N1 C12 C7 121.9(4) . . ?
C7 C12 C11 122.7(4) . . ?
O3 C3 Re1 176.1(4) . . ?
C33 N5 Re2 131.3(3) . . ?
C33 N5 C35 106.5(3) . . ?
C35 N5 Re2 122.2(3) . . ?
O2 C2 Re1 176.1(4) . . ?
N6 C33 C36 122.4(4) . . ?
N5 C33 N6 109.9(4) . . ?
N5 C33 C36 127.6(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N4 C32 C27 122.2(4) . . ?
N4 C32 C31 115.6(3) . . ?
C27 C32 C31 122.2(4) . . ?
C32 N4 Re2 113.5(3) . . ?
C24 N4 Re2 128.2(3) . . ?
C24 N4 C32 118.1(3) . . ?
C12 N1 Re1 114.0(3) . . ?
C4 N1 Re1 127.6(3) . . ?
C4 N1 C12 118.3(4) . . ?
O4 C11 C12 118.2(3) . . ?
O4 C11 C10 124.3(4) . . ?
C10 C11 C12 117.4(4) . . ?
N2 C13 N3 109.7(4) . . ?
N2 C13 C16 127.6(4) . . ?
N3 C13 C16 122.7(4) . . ?
N4 C24 H24 118.6 . . ?
N4 C24 C25 122.8(4) . . ?
C25 C24 H24 118.6 . . ?
O6 C22 Re2 176.8(5) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C13 N3 C14 108.6(3) . . ?
C13 N3 H3 126(3) . . ?
C14 N3 H3 125(3) . . ?
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 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C4 H4 119.0 . . ?
N1 C4 C5 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C28 Cl19 120.2(3) . . ?
C29 C28 C27 121.2(4) . . ?
C27 C28 Cl19 118.6(3) . . ?
N7 C17 C18 179.1(6) . . ?
N3 C14 H14 126.8 . . ?
C15 C14 N3 106.4(4) . . ?
C15 C14 H14 126.8 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(4) . . ?
C27 C26 H26 120.4 . . ?
N2 C15 H15 125.4 . . ?
C14 C15 N2 109.2(4) . . ?
C14 C15 H15 125.4 . . ?
C12 C7 C6 118.2(4) . . ?
C12 C7 C8 116.4(4) . . ?
C6 C7 C8 125.4(4) . . ?
N6 C34 H34 126.7 . . ?
C35 C34 N6 106.6(4) . . ?
C35 C34 H34 126.7 . . ?
C7 C8 Cl31 118.8(3) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 Cl31 119.8(3) . . ?
O5 C21 Re2 179.2(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
O1 C1 Re1 177.7(4) . . ?
N5 C35 H35 125.8 . . ?
C34 C35 N5 108.3(4) . . ?
C34 C35 H35 125.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C32 C27 C28 117.0(4) . . ?
C32 C27 C26 117.5(4) . . ?
C26 C27 C28 125.5(4) . . ?
O8 C31 C32 118.3(4) . . ?
O8 C31 C30 124.1(4) . . ?
C30 C31 C32 117.6(4) . . ?
N8A C19A C20A 179(5) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N8B C19B C20B 177.2(14) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?

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 O8 C31 C32 -7.5(4) . . . . ?
Re2 O8 C31 C30 173.6(3) . . . . ?
Re2 N5 C33 N6 -179.5(3) . . . . ?
Re2 N5 C33 C36 -2.9(6) . . . . ?
Re2 N5 C35 C34 -179.4(3) . . . . ?
Re2 N4 C24 C25 173.0(3) . . . . ?
Re1 O4 C11 C12 -5.6(4) . . . . ?
Re1 O4 C11 C10 174.4(3) . . . . ?
Re1 N2 C13 N3 -179.8(3) . . . . ?
Re1 N2 C13 C16 0.1(7) . . . . ?
Re1 N2 C15 C14 179.4(3) . . . . ?
Re1 N1 C4 C5 174.5(3) . . . . ?
N6 C34 C35 N5 -1.3(5) . . . . ?
O4 C11 C10 C9 179.7(3) . . . . ?
N2 C13 N3 C14 1.1(5) . . . . ?
C12 N1 C4 C5 -1.0(5) . . . . ?
C12 C11 C10 C9 -0.4(6) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C12 C7 C8 Cl31 179.7(3) . . . . ?
C33 N6 C34 C35 1.7(5) . . . . ?
C33 N5 C35 C34 0.5(4) . . . . ?
C32 N4 C24 C25 -2.1(6) . . . . ?
N4 C32 C27 C28 180.0(3) . . . . ?
N4 C32 C27 C26 -0.2(5) . . . . ?
N4 C32 C31 O8 0.6(5) . . . . ?
N4 C32 C31 C30 179.5(3) . . . . ?
N4 C24 C25 C26 0.9(6) . . . . ?
N1 C12 C11 O4 0.4(5) . . . . ?
N1 C12 C11 C10 -179.5(3) . . . . ?
N1 C12 C7 C6 1.3(6) . . . . ?
N1 C12 C7 C8 179.8(3) . . . . ?
N1 C4 C5 C6 1.7(6) . . . . ?
C11 C12 N1 Re1 4.8(4) . . . . ?
C11 C12 N1 C4 -179.1(3) . . . . ?
C11 C12 C7 C6 179.9(3) . . . . ?
C11 C12 C7 C8 -1.7(5) . . . . ?
C13 N2 C15 C14 0.3(5) . . . . ?
C13 N3 C14 C15 -0.9(5) . . . . ?
C6 C7 C8 C9 178.4(4) . . . . ?
C6 C7 C8 Cl31 -2.0(5) . . . . ?
N3 C14 C15 N2 0.4(5) . . . . ?
C16 C13 N3 C14 -178.9(4) . . . . ?
C29 C28 C27 C32 0.2(5) . . . . ?
C29 C28 C27 C26 -179.6(4) . . . . ?
C29 C30 C31 O8 179.6(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C15 N2 C13 N3 -0.8(5) . . . . ?
C15 N2 C13 C16 179.1(4) . . . . ?
C7 C12 N1 Re1 -176.6(3) . . . . ?
C7 C12 N1 C4 -0.5(5) . . . . ?
C7 C12 C11 O4 -178.2(3) . . . . ?
C7 C12 C11 C10 1.9(5) . . . . ?
C7 C6 C5 C4 -0.8(6) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C34 N6 C33 N5 -1.4(5) . . . . ?
C34 N6 C33 C36 -178.2(4) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C35 N5 C33 N6 0.5(5) . . . . ?
C35 N5 C33 C36 177.2(4) . . . . ?
Cl19 C28 C27 C32 179.2(3) . . . . ?
Cl19 C28 C27 C26 -0.6(5) . . . . ?
Cl31 C8 C9 C10 -178.3(3) . . . . ?
C25 C26 C27 C32 -1.1(5) . . . . ?
C25 C26 C27 C28 178.7(4) . . . . ?
C30 C29 C28 Cl19 -178.4(3) . . . . ?
C30 C29 C28 C27 0.5(6) . . . . ?
C5 C6 C7 C12 -0.7(6) . . . . ?
C5 C6 C7 C8 -178.9(4) . . . . ?
C27 C32 N4 Re2 -174.0(3) . . . . ?
C27 C32 N4 C24 1.8(5) . . . . ?
C27 C32 C31 O8 -178.9(3) . . . . ?
C27 C32 C31 C30 -0.1(5) . . . . ?
C27 C26 C25 C24 0.8(6) . . . . ?
C31 C32 N4 Re2 6.4(4) . . . . ?
C31 C32 N4 C24 -177.8(3) . . . . ?
C31 C32 C27 C28 -0.5(5) . . . . ?
C31 C32 C27 C26 179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-re(co)3(meQ)mehim
_database_code_depnum_ccdc_archive 'CCDC 2349888'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Lyczko'
;Institute of Nuclear Chemistry and Technology
Poland
;
_audit_update_record             
;
2024-04-21 deposited with the CCDC.	2024-05-26 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
tricarbonyl-(2-methylimidazole)-(2-methylquinolin-8-olato-N,O)-rhenium(I)
;
_chemical_formula_moiety         'C17 H14 N3 O4 Re'
_chemical_formula_sum            'C17 H14 N3 O4 Re'
_chemical_formula_weight         510.51
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.23554(4)
_cell_length_b                   17.95049(11)
_cell_length_c                   12.33498(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.2445(6)
_cell_angle_gamma                90
_cell_volume                     1599.517(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35615
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      70.7210
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Rigaku OD, 2022)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53161
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.632
_diffrn_reflns_theta_min         4.354
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2961
_reflns_number_total             3063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2022)'
_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    ?
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.000070(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0126
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+1.8701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0300
_refine_ls_wR_factor_ref         0.0303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C10(H10), C9(H9), C16(H16), C5(H5), C6(H6), C8(H8)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.79535(2) 0.61424(2) 0.19663(2) 0.01072(4) Uani 1 1 d . . . . .
O4 O 0.86752(19) 0.50029(8) 0.17441(11) 0.0129(3) Uani 1 1 d . . . . .
O1 O 0.9268(2) 0.67049(8) -0.02008(12) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.6557(2) 0.77435(8) 0.22449(13) 0.0228(3) Uani 1 1 d . . . . .
O3 O 1.1845(2) 0.66842(9) 0.27173(14) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.7497(2) 0.56244(9) 0.35681(14) 0.0115(3) Uani 1 1 d . . . . .
N2 N 0.5209(2) 0.57123(9) 0.14071(14) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.8052(3) 0.44536(11) 0.45668(17) 0.0137(4) Uani 1 1 d . . . . .
N3 N 0.2745(2) 0.53973(10) 0.03904(16) 0.0157(4) Uani 1 1 d . . . . .
C15 C 0.2919(3) 0.48748(12) 0.12005(17) 0.0162(4) Uani 1 1 d . . . . .
H15 H 0.213707 0.445842 0.130102 0.019 Uiso 1 1 calc R U . . .
C10 C 0.9195(3) 0.38327(11) 0.26283(18) 0.0155(4) Uani 1 1 d . . . . .
H10 H 0.958725 0.361165 0.198048 0.019 Uiso 1 1 calc R U . . .
C1 C 0.8692(3) 0.64778(11) 0.05922(17) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.7075(3) 0.71370(12) 0.21570(17) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.8072(3) 0.48888(11) 0.36104(16) 0.0120(4) Uani 1 1 d . . . . .
C9 C 0.9149(3) 0.34014(12) 0.35800(18) 0.0177(4) Uani 1 1 d . . . . .
H9 H 0.951061 0.289303 0.356072 0.021 Uiso 1 1 calc R U . . .
C13 C 0.6231(3) 0.67218(12) 0.44529(18) 0.0184(4) Uani 1 1 d . . . . .
H13A H 0.725412 0.706251 0.432527 0.028 Uiso 1 1 calc R U . . .
H13B H 0.571718 0.684010 0.515076 0.028 Uiso 1 1 calc R U . . .
H13C H 0.526423 0.677673 0.386909 0.028 Uiso 1 1 calc R U . . .
C3 C 1.0385(3) 0.64681(12) 0.24617(17) 0.0163(4) Uani 1 1 d . . . . .
C17 C 0.4284(3) 0.65554(13) -0.01767(19) 0.0215(5) Uani 1 1 d . . . . .
H17A H 0.402024 0.700654 0.023461 0.032 Uiso 1 1 calc R U . . .
H17B H 0.339053 0.651224 -0.080108 0.032 Uiso 1 1 calc R U . . .
H17C H 0.553939 0.658470 -0.043249 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4431(3) 0.50734(12) 0.18259(17) 0.0151(4) Uani 1 1 d . . . . .
H16 H 0.489222 0.481550 0.245706 0.018 Uiso 1 1 calc R U . . .
C5 C 0.6955(3) 0.55388(12) 0.54631(17) 0.0147(4) Uani 1 1 d . . . . .
H5 H 0.659460 0.578136 0.610219 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4133(3) 0.58933(12) 0.05333(17) 0.0145(4) Uani 1 1 d . . . . .
C6 C 0.7493(3) 0.48119(12) 0.55115(17) 0.0148(4) Uani 1 1 d . . . . .
H6 H 0.749055 0.454748 0.617854 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6928(3) 0.59368(11) 0.44737(17) 0.0131(4) Uani 1 1 d . . . . .
C8 C 0.8595(3) 0.36972(12) 0.45336(18) 0.0163(4) Uani 1 1 d . . . . .
H8 H 0.857671 0.339678 0.516686 0.020 Uiso 1 1 calc R U . . .
C11 C 0.8673(3) 0.45760(11) 0.26252(17) 0.0129(4) Uani 1 1 d . . . . .
H3 H 0.213(3) 0.5344(13) -0.014(2) 0.011(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O4 2.1325(14) . ?
Re1 N1 2.2252(17) . ?
Re1 N2 2.2043(16) . ?
Re1 C1 1.904(2) . ?
Re1 C2 1.914(2) . ?
Re1 C3 1.921(2) . ?
O4 C11 1.330(2) . ?
O1 C1 1.159(3) . ?
O2 C2 1.158(3) . ?
O3 C3 1.152(3) . ?
N1 C12 1.385(3) . ?
N1 C4 1.335(3) . ?
N2 C16 1.390(3) . ?
N2 C14 1.334(3) . ?
C7 C12 1.416(3) . ?
C7 C6 1.410(3) . ?
C7 C8 1.415(3) . ?
N3 C15 1.371(3) . ?
N3 C14 1.346(3) . ?
N3 H3 0.77(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.350(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.408(3) . ?
C10 C11 1.387(3) . ?
C12 C11 1.429(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.371(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C4 1.496(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C14 1.484(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.362(3) . ?
C5 C4 1.413(3) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?

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
O4 Re1 N1 76.30(6) . . ?
O4 Re1 N2 81.18(6) . . ?
N2 Re1 N1 87.43(6) . . ?
C1 Re1 O4 96.07(7) . . ?
C1 Re1 N1 170.42(7) . . ?
C1 Re1 N2 97.21(7) . . ?
C1 Re1 C2 85.78(9) . . ?
C1 Re1 C3 83.60(9) . . ?
C2 Re1 O4 174.79(7) . . ?
C2 Re1 N1 102.33(8) . . ?
C2 Re1 N2 93.77(7) . . ?
C2 Re1 C3 88.94(9) . . ?
C3 Re1 O4 96.10(7) . . ?
C3 Re1 N1 91.39(7) . . ?
C3 Re1 N2 177.22(7) . . ?
C11 O4 Re1 115.85(12) . . ?
C12 N1 Re1 111.86(13) . . ?
C4 N1 Re1 129.46(14) . . ?
C4 N1 C12 118.37(17) . . ?
C16 N2 Re1 123.33(13) . . ?
C14 N2 Re1 129.94(14) . . ?
C14 N2 C16 105.72(17) . . ?
C6 C7 C12 116.99(19) . . ?
C6 C7 C8 123.71(19) . . ?
C8 C7 C12 119.30(19) . . ?
C15 N3 H3 123.7(18) . . ?
C14 N3 C15 108.65(18) . . ?
C14 N3 H3 125.4(18) . . ?
N3 C15 H15 127.0 . . ?
C16 C15 N3 105.90(18) . . ?
C16 C15 H15 127.0 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
O1 C1 Re1 174.52(17) . . ?
O2 C2 Re1 178.19(19) . . ?
N1 C12 C7 122.70(18) . . ?
N1 C12 C11 116.62(18) . . ?
C7 C12 C11 120.67(18) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9 119.2 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
O3 C3 Re1 176.85(19) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
N2 C16 H16 125.1 . . ?
C15 C16 N2 109.73(19) . . ?
C15 C16 H16 125.1 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.81(19) . . ?
C4 C5 H5 119.6 . . ?
N2 C14 N3 109.99(18) . . ?
N2 C14 C17 127.81(19) . . ?
N3 C14 C17 122.11(19) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.70(19) . . ?
C5 C6 H6 120.2 . . ?
N1 C4 C13 120.04(18) . . ?
N1 C4 C5 121.34(18) . . ?
C5 C4 C13 118.62(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
O4 C11 C10 122.95(19) . . ?
O4 C11 C12 118.90(18) . . ?
C10 C11 C12 118.14(19) . . ?

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 O4 C11 C10 -176.87(15) . . . . ?
Re1 O4 C11 C12 4.5(2) . . . . ?
Re1 N1 C12 C7 175.33(14) . . . . ?
Re1 N1 C12 C11 -5.6(2) . . . . ?
Re1 N1 C4 C13 9.1(3) . . . . ?
Re1 N1 C4 C5 -171.32(14) . . . . ?
Re1 N2 C16 C15 -168.96(14) . . . . ?
Re1 N2 C14 N3 168.17(14) . . . . ?
Re1 N2 C14 C17 -15.3(3) . . . . ?
N1 C12 C11 O4 1.1(3) . . . . ?
N1 C12 C11 C10 -177.66(17) . . . . ?
C7 C12 C11 O4 -179.90(17) . . . . ?
C7 C12 C11 C10 1.4(3) . . . . ?
N3 C15 C16 N2 -0.5(2) . . . . ?
C15 N3 C14 N2 0.1(2) . . . . ?
C15 N3 C14 C17 -176.7(2) . . . . ?
C10 C9 C8 C7 0.1(3) . . . . ?
C12 N1 C4 C13 -177.80(17) . . . . ?
C12 N1 C4 C5 1.7(3) . . . . ?
C12 C7 C6 C5 1.8(3) . . . . ?
C12 C7 C8 C9 0.7(3) . . . . ?
C9 C10 C11 O4 -179.28(18) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C16 N2 C14 N3 -0.4(2) . . . . ?
C16 N2 C14 C17 176.1(2) . . . . ?
C14 N2 C16 C15 0.6(2) . . . . ?
C14 N3 C15 C16 0.2(2) . . . . ?
C6 C7 C12 N1 -2.9(3) . . . . ?
C6 C7 C12 C11 178.13(18) . . . . ?
C6 C7 C8 C9 -178.86(19) . . . . ?
C6 C5 C4 N1 -2.8(3) . . . . ?
C6 C5 C4 C13 176.79(19) . . . . ?
C4 N1 C12 C7 1.1(3) . . . . ?
C4 N1 C12 C11 -179.88(17) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C8 C7 C12 N1 177.57(18) . . . . ?
C8 C7 C12 C11 -1.4(3) . . . . ?
C8 C7 C6 C5 -178.64(19) . . . . ?
C11 C10 C9 C8 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
