# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_us_a
_database_code_depnum_ccdc_archive 'CCDC 2355624'
loop_
_audit_author_name
_audit_author_address
'Kajal Rajak'
;Jadavpur University
India
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        US14_RE
_chemical_formula_moiety         'C22.75 H24 Cl N2 O4 Re, C23 H24 Cl N2 O4 Re'
_chemical_formula_sum            'C45.75 H48 Cl2 N4 O8 Re2'
_chemical_formula_weight         1225.18
_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      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                   16.2390(11)
_cell_length_b                   11.9393(8)
_cell_length_c                   26.1931(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.713(2)
_cell_angle_gamma                90
_cell_volume                     4888.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.779
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.309
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1866 before and 0.1022 after correction.
The Ratio of minimum to maximum transmission is 0.5668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            127716
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.849
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8195
_reflns_number_total             9396
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.056
_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)+(0.0262P)²+8.6728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0800
_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: C00X(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C010(H010), C014(H014), C016(H016), C019(H019), C01A(H01Q), C01E(H01E)
3.b Idealised Me refined as rotating group:
 C01D(H01R,H01S,H01T), C01F(H01U,H01V,H01W), C01G(H01A,H01B,H01C), C01I(H01X,
 H01Y,H), C01J(H01Z,HA,HB), C01K(H01,HC,HD), C01L(H01D,H01F,H01G), C01M(H01H,
 H01I,H01J), C01N(H1,HE,HF), C01O(H01K,H01L,H01M), C01P(H01N,H01O,H01P), C5(H5A,
 H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Re01 Re 0.19678(2) 1.06530(2) 0.32457(2) 0.04884(7) Uani 1 1 d . . . . .
Re02 Re 0.17602(2) 0.37305(2) 0.55297(2) 0.05884(7) Uani 1 1 d . . . . .
Cl03 Cl 0.07509(10) 0.94918(14) 0.27673(6) 0.0792(4) Uani 1 1 d . . . . .
Cl04 Cl 0.05158(11) 0.29236(13) 0.48637(6) 0.0799(4) Uani 1 1 d . . . . .
O005 O 0.12853(19) 0.0995(3) 0.64392(12) 0.0498(7) Uani 1 1 d . . . . .
O006 O 0.2664(2) 0.7447(3) 0.38911(13) 0.0582(8) Uani 1 1 d . . . . .
N007 N 0.1572(2) 1.0035(3) 0.39400(15) 0.0505(9) Uani 1 1 d . . . . .
N008 N 0.2596(3) 0.9044(3) 0.34364(15) 0.0492(9) Uani 1 1 d . . . . .
N009 N 0.0848(3) 0.3852(3) 0.60218(16) 0.0534(9) Uani 1 1 d . . . . .
N00A N 0.1801(2) 0.2115(3) 0.59201(15) 0.0517(9) Uani 1 1 d . . . . .
C00B C 0.1722(3) 0.8918(4) 0.40449(19) 0.0492(10) Uani 1 1 d . . . . .
C00C C 0.2133(3) -0.0723(4) 0.63658(18) 0.0479(10) Uani 1 1 d . . . . .
C00D C 0.1287(3) 0.2017(4) 0.62200(18) 0.0501(11) Uani 1 1 d . . . . .
C00E C 0.2293(3) 0.8459(4) 0.37667(19) 0.0516(11) Uani 1 1 d . . . . .
O00F O 0.3525(3) 1.1948(4) 0.3874(2) 0.1061(17) Uani 1 1 d . . . . .
C00G C 0.1878(3) 0.0381(4) 0.62554(17) 0.0462(10) Uani 1 1 d . . . . .
C00H C 0.0753(3) 0.2924(4) 0.62974(18) 0.0498(10) Uani 1 1 d . . . . .
O00I O 0.0986(3) 1.2869(4) 0.3102(2) 0.1098(18) Uani 1 1 d . . . . .
O00J O 0.2426(4) 1.1206(5) 0.2218(2) 0.1152(19) Uani 1 1 d . . . . .
C00K C 0.1772(3) -0.1494(4) 0.6723(2) 0.0591(12) Uani 1 1 d . . . . .
C00L C 0.3245(3) 0.8389(3) 0.33291(18) 0.0466(10) Uani 1 1 d . . . . .
C00M C 0.1424(3) 0.8353(5) 0.4411(2) 0.0644(14) Uani 1 1 d . . . . .
H00M H 0.152049 0.758849 0.446479 0.077 Uiso 1 1 calc R U . . .
C00N C 0.1144(3) 1.0585(5) 0.4230(2) 0.0617(13) Uani 1 1 d . . . . .
H00N H 0.103965 1.134630 0.416804 0.074 Uiso 1 1 calc R U . . .
C00O C 0.3802(3) 0.8600(4) 0.30261(18) 0.0506(11) Uani 1 1 d . . . . .
H00O H 0.376168 0.925608 0.282950 0.061 Uiso 1 1 calc R U . . .
O00P O 0.3236(3) 0.4822(5) 0.6340(2) 0.1162(18) Uani 1 1 d . . . . .
C00Q C 0.2946(3) 1.1455(4) 0.3640(3) 0.0640(14) Uani 1 1 d . . . . .
C00R C 0.0850(4) 1.0070(5) 0.4616(2) 0.0718(15) Uani 1 1 d . . . . .
H00R H 0.056857 1.048588 0.481798 0.086 Uiso 1 1 calc R U . . .
C00S C 0.2762(3) -0.1051(4) 0.61215(19) 0.0535(11) Uani 1 1 d . . . . .
H00S H 0.296224 -0.178288 0.617690 0.064 Uiso 1 1 calc R U . . .
C00T C 0.3285(3) 0.7406(4) 0.36124(18) 0.0536(11) Uani 1 1 d . . . . .
C00U C 0.0212(3) 0.2868(5) 0.6625(2) 0.0631(13) Uani 1 1 d . . . . .
H00U H 0.016227 0.221799 0.680996 0.076 Uiso 1 1 calc R U . . .
C00V C 0.2210(3) 0.1080(4) 0.59331(17) 0.0476(10) Uani 1 1 d . . . . .
C00W C 0.4426(3) 0.7802(4) 0.30227(19) 0.0557(12) Uani 1 1 d . . . . .
C00X C 0.5082(4) 0.7981(5) 0.2712(2) 0.0443(13) Uani 0.75 1 d . . P . .
C00Y C 0.2263(3) 1.0987(5) 0.2611(2) 0.0682(15) Uani 1 1 d . . . . .
C00Z C 0.1330(3) 1.2029(5) 0.3151(2) 0.0716(15) Uani 1 1 d . . . . .
C010 C 0.0378(4) 0.4749(5) 0.6059(2) 0.0685(15) Uani 1 1 d . . . . .
H010 H 0.041571 0.538658 0.586274 0.082 Uiso 1 1 calc R U . . .
O011 O 0.3020(5) 0.3158(5) 0.4888(3) 0.161(3) Uani 1 1 d . . . . .
C012 C 0.3843(3) -0.0784(5) 0.5573(2) 0.0624(13) Uani 1 1 d . . . . .
C013 C 0.3880(4) 0.6561(4) 0.3625(2) 0.0613(13) Uani 1 1 d . . . . .
C014 C 0.2828(3) 0.0716(4) 0.56996(19) 0.0540(11) Uani 1 1 d . . . . .
H014 H 0.304146 0.118470 0.548228 0.065 Uiso 1 1 calc R U . . .
C015 C 0.3117(3) -0.0368(4) 0.58003(18) 0.0527(11) Uani 1 1 d . . . . .
C016 C 0.0972(4) 0.8948(5) 0.4702(2) 0.0753(16) Uani 1 1 d . . . . .
H016 H 0.075496 0.858629 0.495263 0.090 Uiso 1 1 calc R U . . .
O017 O 0.1517(4) 0.6029(4) 0.5005(3) 0.147(3) Uani 1 1 d . . . . .
C018 C 0.3889(5) 0.5481(5) 0.3945(2) 0.0773(18) Uani 1 1 d . . . . .
C019 C -0.0165(4) 0.4746(6) 0.6384(3) 0.0833(18) Uani 1 1 d . . . . .
H019 H -0.047597 0.538682 0.641062 0.100 Uiso 1 1 calc R U . . .
C01A C -0.0249(4) 0.3817(6) 0.6665(3) 0.0816(18) Uani 1 1 d . . . . .
H01Q H -0.061553 0.382154 0.688366 0.098 Uiso 1 1 calc R U . . .
C01B C 0.2690(5) 0.4389(5) 0.6053(3) 0.0786(17) Uani 1 1 d . . . . .
C01C C 0.1596(5) 0.5169(6) 0.5198(3) 0.0884(19) Uani 1 1 d . . . . .
C01D C 0.2115(5) -0.2693(5) 0.6726(3) 0.108(3) Uani 1 1 d . . . . .
H01R H 0.183664 -0.317122 0.692248 0.161 Uiso 1 1 calc R U . . .
H01S H 0.272079 -0.269708 0.688909 0.161 Uiso 1 1 calc R U . . .
H01T H 0.200347 -0.296143 0.636813 0.161 Uiso 1 1 calc R U . . .
C01E C 0.4435(4) 0.6817(4) 0.3318(2) 0.0638(14) Uani 1 1 d . . . . .
H01E H 0.485007 0.628625 0.330822 0.077 Uiso 1 1 calc R U . . .
C01F C 0.0805(4) -0.1530(6) 0.6534(3) 0.097(2) Uani 1 1 d . . . . .
H01U H 0.063225 -0.187181 0.618948 0.145 Uiso 1 1 calc R U . . .
H01V H 0.058276 -0.078178 0.651354 0.145 Uiso 1 1 calc R U . . .
H01W H 0.058767 -0.195995 0.677855 0.145 Uiso 1 1 calc R U . . .
C01G C 0.3995(5) 0.5778(6) 0.4525(2) 0.096(2) Uani 1 1 d . . . . .
H01A H 0.449919 0.622612 0.465253 0.145 Uiso 1 1 calc R U . . .
H01B H 0.404749 0.510342 0.473048 0.145 Uiso 1 1 calc R U . . .
H01C H 0.350369 0.619146 0.455600 0.145 Uiso 1 1 calc R U . . .
C01H C 0.2533(5) 0.3394(6) 0.5128(3) 0.096(2) Uani 1 1 d . . . . .
C01I C 0.3703(5) -0.0407(8) 0.5005(2) 0.113(3) Uani 1 1 d . . . . .
H01X H 0.311415 -0.051782 0.481429 0.170 Uiso 1 1 calc R U . . .
H01Y H 0.406126 -0.083682 0.484075 0.170 Uiso 1 1 calc R U . . .
H H 0.384407 0.037251 0.499806 0.170 Uiso 1 1 calc R U . . .
C01J C 0.2070(5) -0.1032(7) 0.7289(3) 0.103(2) Uani 1 1 d . . . . .
H01Z H 0.184248 -0.148679 0.752100 0.155 Uiso 1 1 calc R U . . .
HA H 0.187025 -0.027617 0.729452 0.155 Uiso 1 1 calc R U . . .
HB H 0.268345 -0.104268 0.740660 0.155 Uiso 1 1 calc R U . . .
C01K C 0.4673(4) -0.0308(8) 0.5915(3) 0.113(3) Uani 1 1 d . . . . .
H01 H 0.462875 0.049270 0.592971 0.169 Uiso 1 1 calc R U . . .
HC H 0.513254 -0.050386 0.576636 0.169 Uiso 1 1 calc R U . . .
HD H 0.478416 -0.061028 0.626700 0.169 Uiso 1 1 calc R U . . .
C01L C 0.4634(6) 0.4726(6) 0.3916(3) 0.128(3) Uani 1 1 d . . . . .
H01D H 0.460215 0.457131 0.355161 0.191 Uiso 1 1 calc R U . . .
H01F H 0.460337 0.403599 0.409832 0.191 Uiso 1 1 calc R U . . .
H01G H 0.516435 0.509605 0.408008 0.191 Uiso 1 1 calc R U . . .
C01M C 0.3027(6) 0.4863(6) 0.3735(3) 0.121(3) Uani 1 1 d . . . . .
H01H H 0.256775 0.534564 0.376236 0.182 Uiso 1 1 calc R U . . .
H01I H 0.302524 0.419926 0.394219 0.182 Uiso 1 1 calc R U . . .
H01J H 0.295154 0.465908 0.337093 0.182 Uiso 1 1 calc R U . . .
C01N C 0.3920(7) -0.2059(7) 0.5600(4) 0.154(4) Uani 1 1 d . . . . .
H1 H 0.397726 -0.230365 0.595658 0.231 Uiso 1 1 calc R U . . .
HE H 0.441429 -0.228621 0.549133 0.231 Uiso 1 1 calc R U . . .
HF H 0.341712 -0.238759 0.536756 0.231 Uiso 1 1 calc R U . . .
C01O C 0.5134(9) 0.9130(10) 0.2571(6) 0.211(7) Uani 1 1 d . . . . .
H01K H 0.567240 0.926381 0.249579 0.316 Uiso 1 1 calc R U . . .
H01L H 0.508805 0.959971 0.285935 0.316 Uiso 1 1 calc R U . . .
H01M H 0.467614 0.929925 0.226197 0.316 Uiso 1 1 calc R U . . .
C01P C 0.4902(8) 0.7284(13) 0.2258(5) 0.234(9) Uani 1 1 d . . . . .
H01N H 0.446245 0.762162 0.197920 0.352 Uiso 1 1 calc R U . . .
H01O H 0.471030 0.656536 0.234411 0.352 Uiso 1 1 calc R U . . .
H01P H 0.541002 0.719177 0.214175 0.352 Uiso 1 1 calc R U . . .
C5 C 0.5948(6) 0.7784(14) 0.3058(5) 0.209(7) Uani 1 1 d . . . . .
H5A H 0.610853 0.701921 0.302426 0.314 Uiso 1 1 calc R U . . .
H5B H 0.595594 0.793032 0.341988 0.314 Uiso 1 1 calc R U . . .
H5C H 0.634531 0.827304 0.295628 0.314 Uiso 1 1 calc R U . . .


_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
Re01 Cl03 2.4609(15) . ?
Re01 N007 2.213(4) . ?
Re01 N008 2.170(4) . ?
Re01 C00Q 1.902(6) . ?
Re01 C00Y 1.892(6) . ?
Re01 C00Z 1.922(6) . ?
Re02 Cl04 2.4791(16) . ?
Re02 N009 2.216(4) . ?
Re02 N00A 2.176(4) . ?
Re02 C01B 1.911(8) . ?
Re02 C01C 1.910(6) . ?
Re02 C01H 1.887(8) . ?
O005 C00D 1.349(5) . ?
O005 C00G 1.395(5) . ?
O006 C00E 1.350(5) . ?
O006 C00T 1.397(6) . ?
N007 C00B 1.370(6) . ?
N007 C00N 1.333(6) . ?
N008 C00E 1.308(6) . ?
N008 C00L 1.400(6) . ?
N009 C00H 1.353(6) . ?
N009 C010 1.334(6) . ?
N00A C00D 1.296(6) . ?
N00A C00V 1.399(6) . ?
C00B C00E 1.434(7) . ?
C00B C00M 1.365(7) . ?
C00C C00G 1.389(6) . ?
C00C C00K 1.538(7) . ?
C00C C00S 1.401(7) . ?
C00D C00H 1.436(6) . ?
O00F C00Q 1.137(7) . ?
C00G C00V 1.395(6) . ?
C00H C00U 1.387(7) . ?
O00I C00Z 1.138(6) . ?
O00J C00Y 1.160(7) . ?
C00K C01D 1.536(8) . ?
C00K C01F 1.513(7) . ?
C00K C01J 1.533(9) . ?
C00L C00O 1.378(6) . ?
C00L C00T 1.380(6) . ?
C00M H00M 0.9300 . ?
C00M C016 1.388(8) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.376(7) . ?
C00O H00O 0.9300 . ?
C00O C00W 1.394(6) . ?
O00P C01B 1.122(8) . ?
C00R H00R 0.9300 . ?
C00R C016 1.365(8) . ?
C00S H00S 0.9300 . ?
C00S C015 1.402(7) . ?
C00T C013 1.391(7) . ?
C00U H00U 0.9300 . ?
C00U C01A 1.377(8) . ?
C00V C014 1.380(6) . ?
C00W C00X 1.519(7) . ?
C00W C01E 1.406(7) . ?
C00X C01O 1.430(12) . ?
C00X C01P 1.417(10) . ?
C00X C5 1.472(11) . ?
C010 H010 0.9300 . ?
C010 C019 1.381(9) . ?
O011 C01H 1.170(8) . ?
C012 C015 1.540(7) . ?
C012 C01I 1.512(8) . ?
C012 C01K 1.513(9) . ?
C012 C01N 1.527(9) . ?
C013 C018 1.537(7) . ?
C013 C01E 1.395(8) . ?
C014 H014 0.9300 . ?
C014 C015 1.377(7) . ?
C016 H016 0.9300 . ?
O017 C01C 1.137(7) . ?
C018 C01G 1.522(8) . ?
C018 C01L 1.527(9) . ?
C018 C01M 1.546(10) . ?
C019 H019 0.9300 . ?
C019 C01A 1.359(9) . ?
C01A H01Q 0.9300 . ?
C01D H01R 0.9600 . ?
C01D H01S 0.9600 . ?
C01D H01T 0.9600 . ?
C01E H01E 0.9300 . ?
C01F H01U 0.9600 . ?
C01F H01V 0.9600 . ?
C01F H01W 0.9600 . ?
C01G H01A 0.9600 . ?
C01G H01B 0.9600 . ?
C01G H01C 0.9600 . ?
C01I H01X 0.9600 . ?
C01I H01Y 0.9600 . ?
C01I H 0.9600 . ?
C01J H01Z 0.9600 . ?
C01J HA 0.9600 . ?
C01J HB 0.9600 . ?
C01K H01 0.9600 . ?
C01K HC 0.9600 . ?
C01K HD 0.9600 . ?
C01L H01D 0.9600 . ?
C01L H01F 0.9600 . ?
C01L H01G 0.9600 . ?
C01M H01H 0.9600 . ?
C01M H01I 0.9600 . ?
C01M H01J 0.9600 . ?
C01N H1 0.9600 . ?
C01N HE 0.9600 . ?
C01N HF 0.9600 . ?
C01O H01K 0.9600 . ?
C01O H01L 0.9600 . ?
C01O H01M 0.9600 . ?
C01P H01N 0.9600 . ?
C01P H01O 0.9600 . ?
C01P H01P 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
N007 Re01 Cl03 81.87(11) . . ?
N008 Re01 Cl03 83.18(11) . . ?
N008 Re01 N007 74.86(14) . . ?
C00Q Re01 Cl03 175.85(16) . . ?
C00Q Re01 N007 96.1(2) . . ?
C00Q Re01 N008 92.80(18) . . ?
C00Q Re01 C00Z 89.0(2) . . ?
C00Y Re01 Cl03 91.78(19) . . ?
C00Y Re01 N007 172.2(2) . . ?
C00Y Re01 N008 99.99(19) . . ?
C00Y Re01 C00Q 89.9(3) . . ?
C00Y Re01 C00Z 87.9(2) . . ?
C00Z Re01 Cl03 94.89(19) . . ?
C00Z Re01 N007 97.1(2) . . ?
C00Z Re01 N008 171.93(19) . . ?
N009 Re02 Cl04 83.62(11) . . ?
N00A Re02 Cl04 84.34(11) . . ?
N00A Re02 N009 74.03(14) . . ?
C01B Re02 Cl04 177.8(2) . . ?
C01B Re02 N009 94.5(2) . . ?
C01B Re02 N00A 96.3(2) . . ?
C01C Re02 Cl04 92.4(2) . . ?
C01C Re02 N009 99.9(2) . . ?
C01C Re02 N00A 173.4(2) . . ?
C01C Re02 C01B 86.7(3) . . ?
C01H Re02 Cl04 93.6(3) . . ?
C01H Re02 N009 171.4(2) . . ?
C01H Re02 N00A 97.7(2) . . ?
C01H Re02 C01B 88.4(3) . . ?
C01H Re02 C01C 88.3(3) . . ?
C00D O005 C00G 104.3(3) . . ?
C00E O006 C00T 104.1(4) . . ?
C00B N007 Re01 114.4(3) . . ?
C00N N007 Re01 128.0(3) . . ?
C00N N007 C00B 117.2(4) . . ?
C00E N008 Re01 112.8(3) . . ?
C00E N008 C00L 105.9(4) . . ?
C00L N008 Re01 141.3(3) . . ?
C00H N009 Re02 116.5(3) . . ?
C010 N009 Re02 125.5(4) . . ?
C010 N009 C00H 117.9(5) . . ?
C00D N00A Re02 114.9(3) . . ?
C00D N00A C00V 106.6(4) . . ?
C00V N00A Re02 138.5(3) . . ?
N007 C00B C00E 112.0(4) . . ?
C00M C00B N007 123.0(5) . . ?
C00M C00B C00E 124.7(4) . . ?
C00G C00C C00K 123.6(4) . . ?
C00G C00C C00S 112.5(4) . . ?
C00S C00C C00K 123.8(4) . . ?
O005 C00D C00H 123.5(4) . . ?
N00A C00D O005 114.5(4) . . ?
N00A C00D C00H 122.0(4) . . ?
O006 C00E C00B 121.8(4) . . ?
N008 C00E O006 114.4(4) . . ?
N008 C00E C00B 122.9(4) . . ?
C00C C00G O005 128.4(4) . . ?
C00C C00G C00V 123.5(4) . . ?
C00V C00G O005 108.1(4) . . ?
N009 C00H C00D 112.5(4) . . ?
N009 C00H C00U 123.5(4) . . ?
C00U C00H C00D 124.0(5) . . ?
C01D C00K C00C 111.3(5) . . ?
C01F C00K C00C 110.5(4) . . ?
C01F C00K C01D 108.6(5) . . ?
C01F C00K C01J 110.8(6) . . ?
C01J C00K C00C 107.5(5) . . ?
C01J C00K C01D 108.2(6) . . ?
C00O C00L N008 131.3(4) . . ?
C00O C00L C00T 121.5(4) . . ?
C00T C00L N008 107.2(4) . . ?
C00B C00M H00M 120.9 . . ?
C00B C00M C016 118.3(5) . . ?
C016 C00M H00M 120.9 . . ?
N007 C00N H00N 118.8 . . ?
N007 C00N C00R 122.5(5) . . ?
C00R C00N H00N 118.8 . . ?
C00L C00O H00O 121.0 . . ?
C00L C00O C00W 118.1(4) . . ?
C00W C00O H00O 121.0 . . ?
O00F C00Q Re01 179.1(5) . . ?
C00N C00R H00R 120.1 . . ?
C016 C00R C00N 119.8(5) . . ?
C016 C00R H00R 120.1 . . ?
C00C C00S H00S 117.3 . . ?
C00C C00S C015 125.5(4) . . ?
C015 C00S H00S 117.3 . . ?
C00L C00T O006 108.4(4) . . ?
C00L C00T C013 124.1(5) . . ?
C013 C00T O006 127.4(4) . . ?
C00H C00U H00U 121.4 . . ?
C01A C00U C00H 117.2(6) . . ?
C01A C00U H00U 121.4 . . ?
C00G C00V N00A 106.5(4) . . ?
C014 C00V N00A 131.7(4) . . ?
C014 C00V C00G 121.8(4) . . ?
C00O C00W C00X 121.6(5) . . ?
C00O C00W C01E 117.9(5) . . ?
C01E C00W C00X 120.6(5) . . ?
C01O C00X C00W 111.9(5) . . ?
C01O C00X C5 101.5(10) . . ?
C01P C00X C00W 110.6(6) . . ?
C01P C00X C01O 111.1(10) . . ?
C01P C00X C5 111.6(9) . . ?
C5 C00X C00W 109.8(6) . . ?
O00J C00Y Re01 178.4(5) . . ?
O00I C00Z Re01 176.9(6) . . ?
N009 C010 H010 119.5 . . ?
N009 C010 C019 121.1(6) . . ?
C019 C010 H010 119.5 . . ?
C01I C012 C015 111.0(4) . . ?
C01I C012 C01K 110.1(6) . . ?
C01I C012 C01N 109.3(6) . . ?
C01K C012 C015 107.6(4) . . ?
C01K C012 C01N 107.4(7) . . ?
C01N C012 C015 111.5(5) . . ?
C00T C013 C018 121.7(5) . . ?
C00T C013 C01E 112.4(4) . . ?
C01E C013 C018 125.9(5) . . ?
C00V C014 H014 121.2 . . ?
C015 C014 C00V 117.5(4) . . ?
C015 C014 H014 121.2 . . ?
C00S C015 C012 121.7(4) . . ?
C014 C015 C00S 119.2(4) . . ?
C014 C015 C012 119.1(5) . . ?
C00M C016 H016 120.4 . . ?
C00R C016 C00M 119.1(5) . . ?
C00R C016 H016 120.4 . . ?
C013 C018 C01M 109.4(5) . . ?
C01G C018 C013 109.3(5) . . ?
C01G C018 C01L 108.1(6) . . ?
C01G C018 C01M 108.2(6) . . ?
C01L C018 C013 111.0(5) . . ?
C01L C018 C01M 110.7(6) . . ?
C010 C019 H019 119.6 . . ?
C01A C019 C010 120.8(6) . . ?
C01A C019 H019 119.6 . . ?
C00U C01A H01Q 120.2 . . ?
C019 C01A C00U 119.5(6) . . ?
C019 C01A H01Q 120.2 . . ?
O00P C01B Re02 176.1(6) . . ?
O017 C01C Re02 178.6(8) . . ?
C00K C01D H01R 109.5 . . ?
C00K C01D H01S 109.5 . . ?
C00K C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
C00W C01E H01E 117.0 . . ?
C013 C01E C00W 126.1(5) . . ?
C013 C01E H01E 117.0 . . ?
C00K C01F H01U 109.5 . . ?
C00K C01F H01V 109.5 . . ?
C00K C01F H01W 109.5 . . ?
H01U C01F H01V 109.5 . . ?
H01U C01F H01W 109.5 . . ?
H01V C01F H01W 109.5 . . ?
C018 C01G H01A 109.5 . . ?
C018 C01G H01B 109.5 . . ?
C018 C01G H01C 109.5 . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
O011 C01H Re02 178.0(6) . . ?
C012 C01I H01X 109.5 . . ?
C012 C01I H01Y 109.5 . . ?
C012 C01I H 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I H 109.5 . . ?
H01Y C01I H 109.5 . . ?
C00K C01J H01Z 109.5 . . ?
C00K C01J HA 109.5 . . ?
C00K C01J HB 109.5 . . ?
H01Z C01J HA 109.5 . . ?
H01Z C01J HB 109.5 . . ?
HA C01J HB 109.5 . . ?
C012 C01K H01 109.5 . . ?
C012 C01K HC 109.5 . . ?
C012 C01K HD 109.5 . . ?
H01 C01K HC 109.5 . . ?
H01 C01K HD 109.5 . . ?
HC C01K HD 109.5 . . ?
C018 C01L H01D 109.5 . . ?
C018 C01L H01F 109.5 . . ?
C018 C01L H01G 109.5 . . ?
H01D C01L H01F 109.5 . . ?
H01D C01L H01G 109.5 . . ?
H01F C01L H01G 109.5 . . ?
C018 C01M H01H 109.5 . . ?
C018 C01M H01I 109.5 . . ?
C018 C01M H01J 109.5 . . ?
H01H C01M H01I 109.5 . . ?
H01H C01M H01J 109.5 . . ?
H01I C01M H01J 109.5 . . ?
C012 C01N H1 109.5 . . ?
C012 C01N HE 109.5 . . ?
C012 C01N HF 109.5 . . ?
H1 C01N HE 109.5 . . ?
H1 C01N HF 109.5 . . ?
HE C01N HF 109.5 . . ?
C00X C01O H01K 109.5 . . ?
C00X C01O H01L 109.5 . . ?
C00X C01O H01M 109.5 . . ?
H01K C01O H01L 109.5 . . ?
H01K C01O H01M 109.5 . . ?
H01L C01O H01M 109.5 . . ?
C00X C01P H01N 109.5 . . ?
C00X C01P H01O 109.5 . . ?
C00X C01P H01P 109.5 . . ?
H01N C01P H01O 109.5 . . ?
H01N C01P H01P 109.5 . . ?
H01O C01P H01P 109.5 . . ?
C00X C5 H5A 109.5 . . ?
C00X C5 H5B 109.5 . . ?
C00X C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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
Re01 N007 C00B C00E 14.6(5) . . . . ?
Re01 N007 C00B C00M -171.2(4) . . . . ?
Re01 N007 C00N C00R 172.4(4) . . . . ?
Re01 N008 C00E O006 179.4(3) . . . . ?
Re01 N008 C00E C00B -10.8(6) . . . . ?
Re01 N008 C00L C00O 2.0(9) . . . . ?
Re01 N008 C00L C00T 179.6(4) . . . . ?
Re02 N009 C00H C00D 0.7(5) . . . . ?
Re02 N009 C00H C00U 179.6(4) . . . . ?
Re02 N009 C010 C019 -179.0(4) . . . . ?
Re02 N00A C00D O005 176.8(3) . . . . ?
Re02 N00A C00D C00H -1.7(6) . . . . ?
Re02 N00A C00V C00G -176.0(4) . . . . ?
Re02 N00A C00V C014 4.6(9) . . . . ?
O005 C00D C00H N009 -177.7(4) . . . . ?
O005 C00D C00H C00U 3.4(8) . . . . ?
O005 C00G C00V N00A -0.8(5) . . . . ?
O005 C00G C00V C014 178.7(4) . . . . ?
O006 C00T C013 C018 3.4(9) . . . . ?
O006 C00T C013 C01E -176.9(5) . . . . ?
N007 C00B C00E O006 166.3(4) . . . . ?
N007 C00B C00E N008 -2.7(7) . . . . ?
N007 C00B C00M C016 -2.2(8) . . . . ?
N007 C00N C00R C016 -2.0(9) . . . . ?
N008 C00L C00O C00W 175.8(5) . . . . ?
N008 C00L C00T O006 0.3(5) . . . . ?
N008 C00L C00T C013 -177.2(5) . . . . ?
N009 C00H C00U C01A 0.1(8) . . . . ?
N009 C010 C019 C01A -1.6(10) . . . . ?
N00A C00D C00H N009 0.7(7) . . . . ?
N00A C00D C00H C00U -178.2(5) . . . . ?
N00A C00V C014 C015 178.6(5) . . . . ?
C00B N007 C00N C00R -0.7(8) . . . . ?
C00B C00M C016 C00R -0.6(9) . . . . ?
C00C C00G C00V N00A -179.7(4) . . . . ?
C00C C00G C00V C014 -0.3(7) . . . . ?
C00C C00S C015 C012 176.6(5) . . . . ?
C00C C00S C015 C014 -1.2(8) . . . . ?
C00D O005 C00G C00C 179.1(5) . . . . ?
C00D O005 C00G C00V 0.2(5) . . . . ?
C00D N00A C00V C00G 1.1(5) . . . . ?
C00D N00A C00V C014 -178.3(5) . . . . ?
C00D C00H C00U C01A 178.9(5) . . . . ?
C00E O006 C00T C00L -0.9(5) . . . . ?
C00E O006 C00T C013 176.5(5) . . . . ?
C00E N008 C00L C00O -177.2(5) . . . . ?
C00E N008 C00L C00T 0.4(5) . . . . ?
C00E C00B C00M C016 171.2(5) . . . . ?
C00G O005 C00D N00A 0.5(5) . . . . ?
C00G O005 C00D C00H 179.0(4) . . . . ?
C00G C00C C00K C01D 174.6(5) . . . . ?
C00G C00C C00K C01F 53.9(7) . . . . ?
C00G C00C C00K C01J -67.1(6) . . . . ?
C00G C00C C00S C015 0.3(7) . . . . ?
C00G C00V C014 C015 -0.7(7) . . . . ?
C00H N009 C010 C019 2.4(8) . . . . ?
C00H C00U C01A C019 0.7(9) . . . . ?
C00K C00C C00G O005 1.0(8) . . . . ?
C00K C00C C00G C00V 179.7(4) . . . . ?
C00K C00C C00S C015 -179.0(5) . . . . ?
C00L N008 C00E O006 -1.1(6) . . . . ?
C00L N008 C00E C00B 168.7(4) . . . . ?
C00L C00O C00W C00X -178.2(5) . . . . ?
C00L C00O C00W C01E 1.6(7) . . . . ?
C00L C00T C013 C018 -179.6(5) . . . . ?
C00L C00T C013 C01E 0.1(8) . . . . ?
C00M C00B C00E O006 -7.7(8) . . . . ?
C00M C00B C00E N008 -176.7(5) . . . . ?
C00N N007 C00B C00E -171.3(4) . . . . ?
C00N N007 C00B C00M 2.8(7) . . . . ?
C00N C00R C016 C00M 2.6(10) . . . . ?
C00O C00L C00T O006 178.2(4) . . . . ?
C00O C00L C00T C013 0.7(8) . . . . ?
C00O C00W C00X C01O 17.0(10) . . . . ?
C00O C00W C00X C01P -107.4(9) . . . . ?
C00O C00W C00X C5 129.0(9) . . . . ?
C00O C00W C01E C013 -0.9(8) . . . . ?
C00S C00C C00G O005 -178.3(4) . . . . ?
C00S C00C C00G C00V 0.5(7) . . . . ?
C00S C00C C00K C01D -6.3(8) . . . . ?
C00S C00C C00K C01F -127.0(6) . . . . ?
C00S C00C C00K C01J 112.0(6) . . . . ?
C00T O006 C00E N008 1.3(6) . . . . ?
C00T O006 C00E C00B -168.6(5) . . . . ?
C00T C00L C00O C00W -1.6(7) . . . . ?
C00T C013 C018 C01G -57.6(8) . . . . ?
C00T C013 C018 C01L -176.8(6) . . . . ?
C00T C013 C018 C01M 60.7(7) . . . . ?
C00T C013 C01E C00W 0.0(8) . . . . ?
C00V N00A C00D O005 -1.0(6) . . . . ?
C00V N00A C00D C00H -179.5(4) . . . . ?
C00V C014 C015 C00S 1.3(7) . . . . ?
C00V C014 C015 C012 -176.6(4) . . . . ?
C00X C00W C01E C013 178.9(5) . . . . ?
C010 N009 C00H C00D 179.4(4) . . . . ?
C010 N009 C00H C00U -1.7(7) . . . . ?
C010 C019 C01A C00U 0.0(10) . . . . ?
C018 C013 C01E C00W 179.7(5) . . . . ?
C01E C00W C00X C01O -162.8(9) . . . . ?
C01E C00W C00X C01P 72.8(10) . . . . ?
C01E C00W C00X C5 -50.9(10) . . . . ?
C01E C013 C018 C01G 122.7(6) . . . . ?
C01E C013 C018 C01L 3.6(9) . . . . ?
C01E C013 C018 C01M -118.9(7) . . . . ?
C01I C012 C015 C00S 138.9(6) . . . . ?
C01I C012 C015 C014 -43.2(7) . . . . ?
C01K C012 C015 C00S -100.6(6) . . . . ?
C01K C012 C015 C014 77.3(7) . . . . ?
C01N C012 C015 C00S 16.9(8) . . . . ?
C01N C012 C015 C014 -165.3(6) . . . . ?

_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_Complex-1c
_database_code_depnum_ccdc_archive 'CCDC 2385164'
loop_
_audit_author_name
_audit_author_address
'Kajal Rajak'
;Jadavpur University
India
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H10 Cl N2 O4 Re, 1[CH2Cl2]'
_chemical_formula_sum            'C20 H12 Cl3 N2 O4 Re'
_chemical_formula_weight         636.87
_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                   9.4862(4)
_cell_length_b                   9.5540(4)
_cell_length_c                   13.1539(6)
_cell_angle_alpha                96.3400(10)
_cell_angle_beta                 102.8560(10)
_cell_angle_gamma                110.7090(10)
_cell_volume                     1063.54(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.089
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   0.374
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    6.119
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1849 before and 0.0922 after correction.
The Ratio of minimum to maximum transmission is 0.6985.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26049
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.089
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3431
_reflns_number_total             3776
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      0.983
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0550
_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:
 C15(H15), C1(H1), C11(H11), C8(H8), C10(H10), C2(H2), C4(H4), C3(H3),
 C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_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 0.54722(2) 0.49537(2) 0.26317(2) 0.03312(7) Uani 1 1 d . . . . .
Cl1 Cl 0.45048(15) 0.25437(14) 0.13071(10) 0.0557(3) Uani 1 1 d . . . . .
O1 O 0.9582(3) 0.4011(3) 0.3471(2) 0.0377(7) Uani 1 1 d . . . . .
N1 N 0.7352(4) 0.5716(4) 0.1842(3) 0.0352(8) Uani 1 1 d . . . . .
N2 N 0.7253(4) 0.4170(4) 0.3405(3) 0.0350(8) Uani 1 1 d . . . . .
O2 O 0.6758(4) 0.7952(4) 0.4240(3) 0.0605(10) Uani 1 1 d . . . . .
O4 O 0.3306(4) 0.6217(4) 0.1301(3) 0.0669(11) Uani 1 1 d . . . . .
O3 O 0.2987(4) 0.3721(4) 0.3799(3) 0.0757(12) Uani 1 1 d . . . . .
C19 C 0.6331(5) 0.6856(5) 0.3653(4) 0.0366(10) Uani 1 1 d . . . . .
C6 C 0.8458(4) 0.4501(5) 0.3034(3) 0.0342(10) Uani 1 1 d . . . . .
C7 C 0.9005(4) 0.3244(5) 0.4223(3) 0.0316(9) Uani 1 1 d . . . . .
C15 C 0.6707(5) 0.2650(5) 0.4847(3) 0.0371(10) Uani 1 1 d . . . . .
H15 H 0.574406 0.270387 0.483609 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8615(5) 0.5344(5) 0.2189(3) 0.0358(10) Uani 1 1 d . . . . .
C14 C 0.7347(5) 0.1856(5) 0.5542(3) 0.0366(10) Uani 1 1 d . . . . .
C1 C 0.7374(5) 0.6480(5) 0.1057(4) 0.0431(11) Uani 1 1 d . . . . .
H1 H 0.651280 0.671946 0.079236 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8593(6) 0.0234(5) 0.6877(4) 0.0535(13) Uani 1 1 d . . . . .
H11 H 0.899209 -0.031102 0.732198 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7554(4) 0.3334(5) 0.4194(3) 0.0314(9) Uani 1 1 d . . . . .
C8 C 0.9669(5) 0.2493(5) 0.4853(3) 0.0379(10) Uani 1 1 d . . . . .
H8 H 1.062813 0.245022 0.483751 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9401(5) 0.0933(5) 0.6235(4) 0.0468(12) Uani 1 1 d . . . . .
H10 H 1.035886 0.086832 0.624247 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8596(5) 0.6930(5) 0.0617(4) 0.0484(12) Uani 1 1 d . . . . .
H2 H 0.856726 0.747754 0.007588 0.058 Uiso 1 1 calc R U . . .
C9 C 0.8822(5) 0.1772(5) 0.5540(3) 0.0369(10) Uani 1 1 d . . . . .
C17 C 0.4129(5) 0.5714(5) 0.1806(4) 0.0406(11) Uani 1 1 d . . . . .
C18 C 0.3938(5) 0.4177(5) 0.3361(4) 0.0465(12) Uani 1 1 d . . . . .
C4 C 0.9879(5) 0.5756(5) 0.1780(4) 0.0452(12) Uani 1 1 d . . . . .
H4 H 1.072415 0.548997 0.203900 0.054 Uiso 1 1 calc R U . . .
C3 C 0.9878(6) 0.6564(6) 0.0986(4) 0.0516(13) Uani 1 1 d . . . . .
H3 H 1.072300 0.686179 0.069791 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7145(6) 0.0321(5) 0.6881(4) 0.0559(13) Uani 1 1 d . . . . .
H12 H 0.659742 -0.016365 0.733214 0.067 Uiso 1 1 calc R U . . .
C13 C 0.6530(6) 0.1109(5) 0.6230(4) 0.0504(12) Uani 1 1 d . . . . .
H13 H 0.556930 0.115298 0.624029 0.060 Uiso 1 1 calc R U . . .


_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 Cl1 2.4673(12) . ?
Re1 N1 2.205(3) . ?
Re1 N2 2.179(3) . ?
Re1 C19 1.923(5) . ?
Re1 C17 1.882(5) . ?
Re1 C18 1.898(5) . ?
O1 C6 1.352(5) . ?
O1 C7 1.390(5) . ?
N1 C5 1.366(5) . ?
N1 C1 1.329(5) . ?
N2 C6 1.293(5) . ?
N2 C16 1.417(5) . ?
O2 C19 1.113(5) . ?
O4 C17 1.178(5) . ?
O3 C18 1.159(5) . ?
C6 C5 1.446(6) . ?
C7 C16 1.402(5) . ?
C7 C8 1.348(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.418(6) . ?
C15 C16 1.368(5) . ?
C5 C4 1.373(6) . ?
C14 C9 1.430(5) . ?
C14 C13 1.411(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.341(6) . ?
C11 C12 1.407(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.424(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.365(6) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.368(6) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Cl1 84.31(9) . . ?
N2 Re1 Cl1 84.54(9) . . ?
N2 Re1 N1 74.72(12) . . ?
C19 Re1 Cl1 177.06(11) . . ?
C19 Re1 N1 92.96(15) . . ?
C19 Re1 N2 93.72(15) . . ?
C17 Re1 Cl1 93.27(14) . . ?
C17 Re1 N1 96.04(15) . . ?
C17 Re1 N2 170.65(15) . . ?
C17 Re1 C19 88.08(18) . . ?
C17 Re1 C18 88.90(19) . . ?
C18 Re1 Cl1 93.92(15) . . ?
C18 Re1 N1 174.83(16) . . ?
C18 Re1 N2 100.30(16) . . ?
C18 Re1 C19 88.71(18) . . ?
C6 O1 C7 103.8(3) . . ?
C5 N1 Re1 116.4(3) . . ?
C1 N1 Re1 126.9(3) . . ?
C1 N1 C5 116.7(4) . . ?
C6 N2 Re1 114.3(3) . . ?
C6 N2 C16 104.3(3) . . ?
C16 N2 Re1 141.3(3) . . ?
O2 C19 Re1 176.7(4) . . ?
O1 C6 C5 120.8(4) . . ?
N2 C6 O1 116.7(4) . . ?
N2 C6 C5 122.5(4) . . ?
O1 C7 C16 107.9(3) . . ?
C8 C7 O1 127.2(4) . . ?
C8 C7 C16 124.9(4) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C16 C15 C14 117.8(4) . . ?
N1 C5 C6 112.0(4) . . ?
N1 C5 C4 122.8(4) . . ?
C4 C5 C6 125.1(4) . . ?
C15 C14 C9 120.4(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 C9 118.8(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(4) . . ?
C2 C1 H1 118.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C12 C11 H11 119.9 . . ?
C7 C16 N2 107.3(3) . . ?
C15 C16 N2 132.3(4) . . ?
C15 C16 C7 120.3(4) . . ?
C7 C8 H8 121.9 . . ?
C7 C8 C9 116.2(4) . . ?
C9 C8 H8 121.9 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.3(4) . . ?
C9 C10 H10 119.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C8 C9 C14 120.5(4) . . ?
C8 C9 C10 121.2(4) . . ?
C10 C9 C14 118.4(4) . . ?
O4 C17 Re1 178.7(4) . . ?
O3 C18 Re1 178.7(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?

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 C5 C6 -0.2(5) . . . . ?
Re1 N1 C5 C4 -179.3(3) . . . . ?
Re1 N1 C1 C2 179.1(3) . . . . ?
Re1 N2 C6 O1 -178.6(3) . . . . ?
Re1 N2 C6 C5 1.0(5) . . . . ?
Re1 N2 C16 C7 177.4(3) . . . . ?
Re1 N2 C16 C15 -1.2(8) . . . . ?
O1 C6 C5 N1 179.0(4) . . . . ?
O1 C6 C5 C4 -1.9(7) . . . . ?
O1 C7 C16 N2 0.2(4) . . . . ?
O1 C7 C16 C15 179.0(3) . . . . ?
O1 C7 C8 C9 -178.6(4) . . . . ?
N1 C5 C4 C3 -0.5(7) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
N2 C6 C5 N1 -0.6(6) . . . . ?
N2 C6 C5 C4 178.5(4) . . . . ?
C6 O1 C7 C16 -0.4(4) . . . . ?
C6 O1 C7 C8 177.5(4) . . . . ?
C6 N2 C16 C7 0.2(4) . . . . ?
C6 N2 C16 C15 -178.5(4) . . . . ?
C6 C5 C4 C3 -179.5(4) . . . . ?
C7 O1 C6 N2 0.6(5) . . . . ?
C7 O1 C6 C5 -179.0(4) . . . . ?
C7 C8 C9 C14 0.2(6) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C15 C14 C9 C8 0.6(6) . . . . ?
C15 C14 C9 C10 -178.6(4) . . . . ?
C15 C14 C13 C12 178.7(5) . . . . ?
C5 N1 C1 C2 -1.9(7) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C14 C15 C16 N2 178.4(4) . . . . ?
C14 C15 C16 C7 -0.1(6) . . . . ?
C1 N1 C5 C6 -179.3(4) . . . . ?
C1 N1 C5 C4 1.6(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C11 C10 C9 C14 0.0(7) . . . . ?
C11 C10 C9 C8 -179.2(4) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C16 N2 C6 O1 -0.5(5) . . . . ?
C16 N2 C6 C5 179.1(4) . . . . ?
C16 C7 C8 C9 -1.0(6) . . . . ?
C16 C15 C14 C9 -0.6(6) . . . . ?
C16 C15 C14 C13 -179.3(4) . . . . ?
C8 C7 C16 N2 -177.8(4) . . . . ?
C8 C7 C16 C15 1.0(7) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C9 C14 C13 C12 0.0(7) . . . . ?
C12 C11 C10 C9 -0.2(7) . . . . ?
C13 C14 C9 C8 179.3(4) . . . . ?
C13 C14 C9 C10 0.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.582 0.000 0.000 251.1 87.4 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_Complex_1b
_database_code_depnum_ccdc_archive 'CCDC 2385160'
loop_
_audit_author_name
_audit_author_address
'Kajal Rajak'
;Jadavpur University
India
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H10 Cl N2 O4 Re'
_chemical_formula_sum            'C19 H10 Cl N2 O4 Re'
_chemical_formula_weight         551.94
_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                   6.977(5)
_cell_length_b                   9.781(7)
_cell_length_c                   13.710(10)
_cell_angle_alpha                86.855(19)
_cell_angle_beta                 75.528(18)
_cell_angle_gamma                76.140(18)
_cell_volume                     879.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    7.088
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3699
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.4962.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15910
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.885
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3117
_reflns_number_total             4067
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.074
_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)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1139
_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:
 C1(H1), C2(H2), C4(H4), C3(H3), C14(H14), C8(H8), C13(H13), C9(H9), C11(H11),
 C12(H12)
;
_atom_sites_solution_hydrogens   geom
_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
Re01 Re 0.81244(5) 0.22662(3) 0.17824(2) 0.03438(13) Uani 1 1 d . . . . .
Cl1 Cl 1.0465(3) 0.3489(3) 0.23101(18) 0.0518(6) Uani 1 1 d . . . . .
N1 N 0.6669(10) 0.4389(7) 0.1330(5) 0.0343(16) Uani 1 1 d . . . . .
O1 O 0.3250(8) 0.5075(6) 0.3778(4) 0.0407(15) Uani 1 1 d . . . . .
O3 O 1.0797(11) 0.1501(8) -0.0324(5) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.5848(9) 0.3217(6) 0.3192(5) 0.0302(15) Uani 1 1 d . . . . .
C1 C 0.7228(13) 0.4997(9) 0.0444(6) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.830843 0.449349 -0.004444 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9822(13) 0.1805(10) 0.0497(7) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.5071(12) 0.5137(8) 0.2030(6) 0.0349(19) Uani 1 1 d . . . . .
C2 C 0.6263(14) 0.6360(9) 0.0216(7) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.670226 0.675370 -0.040820 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4718(11) 0.4431(8) 0.2992(6) 0.0337(19) Uani 1 1 d . . . . .
C16 C 0.5062(11) 0.3039(9) 0.4232(5) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.4011(13) 0.6501(9) 0.1851(7) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.290758 0.698173 0.233911 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4647(14) 0.7109(9) 0.0933(7) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.399219 0.801923 0.079840 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3466(12) 0.4171(8) 0.4570(6) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.5648(11) 0.1997(9) 0.4928(6) 0.036(2) Uani 1 1 d . . . . .
C14 C 0.7254(12) 0.0767(9) 0.4670(7) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.803936 0.062599 0.401148 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2297(14) 0.4376(10) 0.5552(7) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.121213 0.515406 0.573502 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7642(14) -0.0221(10) 0.5409(8) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.869041 -0.102239 0.523314 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4470(13) 0.2156(9) 0.5942(7) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.2814(14) 0.3384(11) 0.6235(7) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.208777 0.349759 0.690532 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4962(15) 0.1138(11) 0.6669(7) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.422523 0.127459 0.733623 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6498(15) -0.0043(11) 0.6411(7) 0.055(3) Uani 1 1 d . . . . .
H12 H 0.677970 -0.071770 0.689286 0.066 Uiso 1 1 calc R U . . .
C17 C 0.6211(13) 0.1387(9) 0.1406(6) 0.040(2) Uani 1 1 d . . . . .
C19 C 0.9468(14) 0.0442(10) 0.2176(7) 0.052(3) Uani 1 1 d . . . . .
O2 O 0.5167(10) 0.0832(7) 0.1149(5) 0.0508(17) Uani 1 1 d . . . . .
O4 O 1.0267(11) -0.0683(7) 0.2351(6) 0.069(2) Uani 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
Re01 Cl1 2.499(3) . ?
Re01 N1 2.211(6) . ?
Re01 N2 2.254(6) . ?
Re01 C18 1.871(9) . ?
Re01 C17 1.931(11) . ?
Re01 C19 1.923(9) . ?
N1 C1 1.333(10) . ?
N1 C5 1.361(9) . ?
O1 C6 1.349(8) . ?
O1 C7 1.377(9) . ?
O3 C18 1.173(10) . ?
N2 C6 1.315(8) . ?
N2 C16 1.411(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(11) . ?
C5 C6 1.448(11) . ?
C5 C4 1.403(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(11) . ?
C16 C7 1.374(9) . ?
C16 C15 1.417(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(12) . ?
C3 H3 0.9300 . ?
C7 C8 1.386(11) . ?
C15 C14 1.424(10) . ?
C15 C10 1.423(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.393(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.402(13) . ?
C10 C9 1.448(12) . ?
C10 C11 1.414(12) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.368(13) . ?
C12 H12 0.9300 . ?
C17 O2 1.135(11) . ?
C19 O4 1.151(10) . ?

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 Re01 Cl1 84.8(2) . . ?
N1 Re01 N2 75.2(2) . . ?
N2 Re01 Cl1 84.99(19) . . ?
C18 Re01 Cl1 94.4(3) . . ?
C18 Re01 N1 93.7(3) . . ?
C18 Re01 N2 168.9(3) . . ?
C18 Re01 C17 87.6(4) . . ?
C18 Re01 C19 85.8(4) . . ?
C17 Re01 Cl1 177.4(2) . . ?
C17 Re01 N1 93.4(3) . . ?
C17 Re01 N2 92.7(3) . . ?
C19 Re01 Cl1 93.4(3) . . ?
C19 Re01 N1 178.1(4) . . ?
C19 Re01 N2 105.3(3) . . ?
C19 Re01 C17 88.4(4) . . ?
C1 N1 Re01 126.0(5) . . ?
C1 N1 C5 117.6(7) . . ?
C5 N1 Re01 116.4(5) . . ?
C6 O1 C7 103.9(5) . . ?
C6 N2 Re01 110.5(5) . . ?
C6 N2 C16 103.6(6) . . ?
C16 N2 Re01 145.8(5) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(8) . . ?
C2 C1 H1 118.6 . . ?
O3 C18 Re01 176.3(9) . . ?
N1 C5 C6 112.9(6) . . ?
N1 C5 C4 122.7(7) . . ?
C4 C5 C6 124.2(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(8) . . ?
C3 C2 H2 120.5 . . ?
O1 C6 C5 119.8(6) . . ?
N2 C6 O1 115.6(7) . . ?
N2 C6 C5 124.4(6) . . ?
N2 C16 C15 132.8(6) . . ?
C7 C16 N2 108.1(6) . . ?
C7 C16 C15 119.1(7) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
O1 C7 C8 125.8(7) . . ?
C16 C7 O1 108.8(7) . . ?
C16 C7 C8 125.4(7) . . ?
C16 C15 C14 124.5(7) . . ?
C16 C15 C10 117.3(7) . . ?
C10 C15 C14 118.1(8) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.2 . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 116.7(8) . . ?
C9 C8 H8 121.6 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.9(9) . . ?
C12 C13 H13 119.1 . . ?
C15 C10 C9 119.9(8) . . ?
C11 C10 C15 120.0(8) . . ?
C11 C10 C9 120.2(9) . . ?
C8 C9 C10 121.5(8) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(9) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.0(9) . . ?
C11 C12 H12 120.5 . . ?
O2 C17 Re01 176.5(7) . . ?
O4 C19 Re01 175.4(8) . . ?

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
Re01 N1 C1 C2 -178.6(7) . . . . ?
Re01 N1 C5 C6 4.8(10) . . . . ?
Re01 N1 C5 C4 179.5(7) . . . . ?
Re01 N2 C6 O1 177.9(6) . . . . ?
Re01 N2 C6 C5 -7.6(11) . . . . ?
Re01 N2 C16 C7 -176.4(8) . . . . ?
Re01 N2 C16 C15 6.0(18) . . . . ?
N1 C1 C2 C3 -0.6(14) . . . . ?
N1 C5 C6 O1 176.6(8) . . . . ?
N1 C5 C6 N2 2.2(13) . . . . ?
N1 C5 C4 C3 -1.2(14) . . . . ?
O1 C7 C8 C9 -177.2(9) . . . . ?
N2 C16 C7 O1 -1.3(10) . . . . ?
N2 C16 C7 C8 179.8(9) . . . . ?
N2 C16 C15 C14 -3.5(17) . . . . ?
N2 C16 C15 C10 -179.8(9) . . . . ?
C1 N1 C5 C6 -174.6(8) . . . . ?
C1 N1 C5 C4 0.2(13) . . . . ?
C1 C2 C3 C4 -0.5(15) . . . . ?
C5 N1 C1 C2 0.7(14) . . . . ?
C5 C4 C3 C2 1.3(15) . . . . ?
C6 O1 C7 C16 0.8(10) . . . . ?
C6 O1 C7 C8 179.7(10) . . . . ?
C6 N2 C16 C7 1.2(10) . . . . ?
C6 N2 C16 C15 -176.4(10) . . . . ?
C6 C5 C4 C3 173.0(9) . . . . ?
C16 N2 C6 O1 -0.7(10) . . . . ?
C16 N2 C6 C5 173.8(9) . . . . ?
C16 C7 C8 C9 1.5(16) . . . . ?
C16 C15 C14 C13 -177.2(9) . . . . ?
C16 C15 C10 C9 -3.0(14) . . . . ?
C16 C15 C10 C11 179.1(9) . . . . ?
C4 C5 C6 O1 1.9(14) . . . . ?
C4 C5 C6 N2 -172.4(9) . . . . ?
C7 O1 C6 N2 -0.1(10) . . . . ?
C7 O1 C6 C5 -174.9(8) . . . . ?
C7 C16 C15 C14 179.1(9) . . . . ?
C7 C16 C15 C10 2.8(13) . . . . ?
C7 C8 C9 C10 -1.6(16) . . . . ?
C15 C16 C7 O1 176.7(8) . . . . ?
C15 C16 C7 C8 -2.2(15) . . . . ?
C15 C14 C13 C12 -0.3(15) . . . . ?
C15 C10 C9 C8 2.5(15) . . . . ?
C15 C10 C11 C12 -3.1(15) . . . . ?
C14 C15 C10 C9 -179.6(9) . . . . ?
C14 C15 C10 C11 2.5(14) . . . . ?
C14 C13 C12 C11 -0.2(16) . . . . ?
C10 C15 C14 C13 -0.9(14) . . . . ?
C10 C11 C12 C13 1.9(16) . . . . ?
C9 C10 C11 C12 179.0(10) . . . . ?
C11 C10 C9 C8 -179.6(10) . . . . ?

_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_complex_2b
_database_code_depnum_ccdc_archive 'CCDC 2385178'
loop_
_audit_author_name
_audit_author_address
'Kajal Rajak'
;Jadavpur University
India
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H12 Cl N2 O4 Re'
_chemical_formula_sum            'C23 H12 Cl N2 O4 Re'
_chemical_formula_weight         602.00
_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                   7.2623(6)
_cell_length_b                   9.6207(7)
_cell_length_c                   14.8789(11)
_cell_angle_alpha                99.464(2)
_cell_angle_beta                 96.228(3)
_cell_angle_gamma                100.601(2)
_cell_volume                     997.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    6.259
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3405
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.4569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21325
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.554
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3212
_reflns_number_total             3662
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.397
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.047
_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)+(0.0388P)²+3.9404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1004
_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:
 C2(H2), C8(H8), C3(H3), C5(H5), C7(H7), C4(H4), C19(H19), C14(H14), C13(H13),
 C16(H16), C18(H18), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.51455(4) 0.17245(3) 0.22096(2) 0.04793(12) Uani 1 1 d . . . . .
Cl1 Cl 0.8089(3) 0.2748(2) 0.16595(16) 0.0635(5) Uani 1 1 d . . . . .
O3 O 0.1534(10) 0.0479(8) 0.2933(5) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.3911(9) 0.3260(6) 0.1421(5) 0.0522(15) Uani 1 1 d . . . . .
O005 O 0.6320(8) 0.6175(6) 0.3240(5) 0.0705(16) Uani 1 1 d . . . . .
N2 N 0.5722(9) 0.3808(7) 0.3177(4) 0.0535(15) Uani 1 1 d . . . . .
O1 O 0.4323(11) -0.1033(6) 0.0755(5) 0.087(2) Uani 1 1 d . . . . .
O2 O 0.7241(11) -0.0128(9) 0.3257(6) 0.093(2) Uani 1 1 d . . . . .
C1 C 0.2816(10) 0.2982(8) 0.0575(5) 0.0488(16) Uani 1 1 d . . . . .
C10 C 0.5549(9) 0.4832(7) 0.2746(5) 0.0476(16) Uani 1 1 d . . . . .
C21 C 0.4654(12) 0.0035(9) 0.1285(6) 0.061(2) Uani 1 1 d . . . . .
C23 C 0.2794(13) 0.0953(8) 0.2683(6) 0.0566(19) Uani 1 1 d . . . . .
C9 C 0.4530(11) 0.4642(7) 0.1818(5) 0.0519(17) Uani 1 1 d . . . . .
C22 C 0.6478(12) 0.0593(9) 0.2886(6) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.2438(11) 0.4101(9) 0.0125(6) 0.0553(18) Uani 1 1 d . . . . .
C2 C 0.2098(13) 0.1552(9) 0.0115(6) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.228743 0.080269 0.041393 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6635(10) 0.4465(9) 0.4060(6) 0.060(2) Uani 1 1 d . . . . .
C12 C 0.7035(11) 0.5929(9) 0.4081(7) 0.069(2) Uani 1 1 d . . . . .
C8 C 0.4173(12) 0.5796(8) 0.1423(7) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.463673 0.673799 0.173417 0.076 Uiso 1 1 calc R U . . .
C20 C 0.7089(10) 0.3877(11) 0.4871(6) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.1136(14) 0.1237(11) -0.0755(7) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.071358 0.028218 -0.105016 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1387(12) 0.3734(11) -0.0776(7) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.110972 0.446075 -0.107682 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3125(12) 0.5520(10) 0.0567(7) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.287692 0.627295 0.028465 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0786(14) 0.2340(12) -0.1200(7) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.013256 0.212015 -0.179552 0.098 Uiso 1 1 calc R U . . .
C19 C 0.6581(13) 0.2450(13) 0.4952(6) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.591838 0.177133 0.444780 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8051(11) 0.4935(14) 0.5638(7) 0.081(3) Uani 1 1 d . . . . .
C14 C 0.8478(13) 0.6413(15) 0.5593(8) 0.096(4) Uani 1 1 d . . . . .
H14 H 0.916165 0.705276 0.610992 0.115 Uiso 1 1 calc R U . . .
C13 C 0.7953(13) 0.6952(12) 0.4846(9) 0.089(4) Uani 1 1 d . . . . .
H13 H 0.818868 0.793402 0.484228 0.107 Uiso 1 1 calc R U . . .
C16 C 0.8527(15) 0.442(2) 0.6467(7) 0.106(5) Uani 1 1 d . . . . .
H16 H 0.917387 0.507386 0.698695 0.127 Uiso 1 1 calc R U . . .
C18 C 0.7048(15) 0.2029(16) 0.5768(7) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.668022 0.107077 0.582170 0.112 Uiso 1 1 calc R U . . .
C17 C 0.8057(19) 0.302(2) 0.6506(9) 0.115(5) Uani 1 1 d . . . . .
H17 H 0.842509 0.271695 0.704731 0.138 Uiso 1 1 calc R U . . .


_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 Cl1 2.465(2) . ?
Re1 N1 2.279(6) . ?
Re1 N2 2.209(6) . ?
Re1 C21 1.899(9) . ?
Re1 C23 1.982(10) . ?
Re1 C22 1.916(9) . ?
O3 C23 1.077(10) . ?
N1 C1 1.371(10) . ?
N1 C9 1.335(9) . ?
O005 C10 1.362(8) . ?
O005 C12 1.376(12) . ?
N2 C10 1.279(10) . ?
N2 C11 1.396(10) . ?
O1 C21 1.157(10) . ?
O2 C22 1.137(10) . ?
C1 C6 1.410(11) . ?
C1 C2 1.408(11) . ?
C10 C9 1.461(11) . ?
C9 C8 1.390(11) . ?
C6 C5 1.425(13) . ?
C6 C7 1.388(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(12) . ?
C11 C12 1.380(12) . ?
C11 C20 1.447(13) . ?
C12 C13 1.390(12) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(13) . ?
C20 C19 1.383(14) . ?
C20 C15 1.417(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(14) . ?
C5 H5 0.9300 . ?
C5 C4 1.354(14) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.371(13) . ?
C15 C14 1.413(17) . ?
C15 C16 1.433(18) . ?
C14 H14 0.9300 . ?
C14 C13 1.350(17) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(19) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Cl1 83.24(16) . . ?
N2 Re1 Cl1 84.04(16) . . ?
N2 Re1 N1 74.5(2) . . ?
C21 Re1 Cl1 93.0(3) . . ?
C21 Re1 N1 100.6(3) . . ?
C21 Re1 N2 174.5(3) . . ?
C21 Re1 C23 88.7(3) . . ?
C21 Re1 C22 82.7(4) . . ?
C23 Re1 Cl1 178.3(2) . . ?
C23 Re1 N1 96.5(3) . . ?
C23 Re1 N2 94.2(3) . . ?
C22 Re1 Cl1 90.4(3) . . ?
C22 Re1 N1 173.0(3) . . ?
C22 Re1 N2 101.9(3) . . ?
C22 Re1 C23 89.8(3) . . ?
C1 N1 Re1 129.7(5) . . ?
C9 N1 Re1 113.1(5) . . ?
C9 N1 C1 116.8(6) . . ?
C10 O005 C12 104.0(6) . . ?
C10 N2 Re1 110.6(5) . . ?
C10 N2 C11 106.0(7) . . ?
C11 N2 Re1 141.0(6) . . ?
N1 C1 C6 121.6(7) . . ?
N1 C1 C2 120.2(7) . . ?
C2 C1 C6 118.1(7) . . ?
O005 C10 C9 120.6(7) . . ?
N2 C10 O005 114.6(7) . . ?
N2 C10 C9 124.7(6) . . ?
O1 C21 Re1 176.6(8) . . ?
O3 C23 Re1 177.0(8) . . ?
N1 C9 C10 113.0(6) . . ?
N1 C9 C8 124.5(8) . . ?
C8 C9 C10 122.5(7) . . ?
O2 C22 Re1 177.0(8) . . ?
C1 C6 C5 118.7(8) . . ?
C7 C6 C1 119.2(8) . . ?
C7 C6 C5 122.2(8) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(8) . . ?
C3 C2 H2 119.1 . . ?
N2 C11 C20 131.6(8) . . ?
C12 C11 N2 107.1(8) . . ?
C12 C11 C20 121.2(8) . . ?
O005 C12 C11 108.2(7) . . ?
O005 C12 C13 127.4(10) . . ?
C11 C12 C13 124.4(11) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 H8 120.6 . . ?
C19 C20 C11 125.9(8) . . ?
C19 C20 C15 120.6(9) . . ?
C15 C20 C11 113.4(9) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(9) . . ?
C4 C3 H3 120.0 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7 120.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(9) . . ?
C5 C4 H4 119.7 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.5(10) . . ?
C18 C19 H19 119.8 . . ?
C20 C15 C16 116.2(12) . . ?
C14 C15 C20 121.9(10) . . ?
C14 C15 C16 121.9(11) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 C15 123.9(9) . . ?
C13 C14 H14 118.1 . . ?
C12 C13 H13 122.5 . . ?
C14 C13 C12 115.1(11) . . ?
C14 C13 H13 122.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(11) . . ?
C17 C16 H16 119.4 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(13) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 121.6(12) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C1 C6 -169.3(5) . . . . ?
Re1 N1 C1 C2 8.1(11) . . . . ?
Re1 N1 C9 C10 -11.2(7) . . . . ?
Re1 N1 C9 C8 172.1(6) . . . . ?
Re1 N2 C10 O005 -164.5(5) . . . . ?
Re1 N2 C10 C9 18.9(8) . . . . ?
Re1 N2 C11 C12 157.1(6) . . . . ?
Re1 N2 C11 C20 -25.7(13) . . . . ?
N1 C1 C6 C5 176.2(7) . . . . ?
N1 C1 C6 C7 -2.8(11) . . . . ?
N1 C1 C2 C3 -174.6(9) . . . . ?
N1 C9 C8 C7 -0.3(12) . . . . ?
O005 C10 C9 N1 178.3(6) . . . . ?
O005 C10 C9 C8 -4.9(11) . . . . ?
O005 C12 C13 C14 178.7(8) . . . . ?
N2 C10 C9 N1 -5.3(10) . . . . ?
N2 C10 C9 C8 171.5(7) . . . . ?
N2 C11 C12 O005 2.2(8) . . . . ?
N2 C11 C12 C13 -179.7(8) . . . . ?
N2 C11 C20 C19 -3.8(13) . . . . ?
N2 C11 C20 C15 179.7(7) . . . . ?
C1 N1 C9 C10 175.2(6) . . . . ?
C1 N1 C9 C8 -1.5(11) . . . . ?
C1 C6 C5 C4 -1.0(13) . . . . ?
C1 C6 C7 C8 0.8(12) . . . . ?
C1 C2 C3 C4 -2.1(16) . . . . ?
C10 O005 C12 C11 -1.0(8) . . . . ?
C10 O005 C12 C13 -179.1(8) . . . . ?
C10 N2 C11 C12 -2.5(8) . . . . ?
C10 N2 C11 C20 174.7(7) . . . . ?
C10 C9 C8 C7 -176.8(7) . . . . ?
C9 N1 C1 C6 3.0(10) . . . . ?
C9 N1 C1 C2 -179.6(7) . . . . ?
C9 C8 C7 C6 0.6(12) . . . . ?
C6 C1 C2 C3 2.8(13) . . . . ?
C6 C5 C4 C3 1.8(15) . . . . ?
C2 C1 C6 C5 -1.2(11) . . . . ?
C2 C1 C6 C7 179.8(8) . . . . ?
C2 C3 C4 C5 -0.3(16) . . . . ?
C11 N2 C10 O005 1.9(8) . . . . ?
C11 N2 C10 C9 -174.7(7) . . . . ?
C11 C12 C13 C14 0.9(13) . . . . ?
C11 C20 C19 C18 -178.1(9) . . . . ?
C11 C20 C15 C14 0.9(11) . . . . ?
C11 C20 C15 C16 179.5(7) . . . . ?
C12 O005 C10 N2 -0.6(8) . . . . ?
C12 O005 C10 C9 176.2(6) . . . . ?
C12 C11 C20 C19 173.0(8) . . . . ?
C12 C11 C20 C15 -3.4(10) . . . . ?
C20 C11 C12 O005 -175.4(7) . . . . ?
C20 C11 C12 C13 2.8(12) . . . . ?
C20 C19 C18 C17 -1.3(16) . . . . ?
C20 C15 C14 C13 2.8(14) . . . . ?
C20 C15 C16 C17 -0.8(15) . . . . ?
C5 C6 C7 C8 -178.1(8) . . . . ?
C7 C6 C5 C4 177.9(9) . . . . ?
C19 C20 C15 C14 -175.8(8) . . . . ?
C19 C20 C15 C16 2.8(12) . . . . ?
C19 C18 C17 C16 3.4(19) . . . . ?
C15 C20 C19 C18 -1.8(13) . . . . ?
C15 C14 C13 C12 -3.6(14) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C14 C15 C16 C17 177.8(11) . . . . ?
C16 C15 C14 C13 -175.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_kr_us_complex5_3_0m_a 
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From C22             3.19 eA-3  
RESPONSE: presence of some residual electron density around the heavy metal
rhenium center. It is quite common for 5d heavy metal. there is no 
chemically significant electron density present around the metal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Complex-3a
_database_code_depnum_ccdc_archive 'CCDC 2385175'
loop_
_audit_author_name
_audit_author_address
'Kajal Rajak'
;Jadavpur University
India
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H10 Cl N2 O4 Re'
_chemical_formula_sum            'C19 H10 Cl N2 O4 Re'
_chemical_formula_weight         551.94
_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      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                   8.3981(5)
_cell_length_b                   16.0907(9)
_cell_length_c                   13.2068(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.733(2)
_cell_angle_gamma                90
_cell_volume                     1780.87(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    7.002
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2455
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1857 before and 0.1211 after correction.
The Ratio of minimum to maximum transmission is 0.3293.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.237
_diffrn_reflns_theta_min         2.430
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3198
_reflns_number_total             3954
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.059
_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)+(0.0437P)²+6.2421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0976
_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:
 C15(H15), C13(H13), C4(H4), C7(H7), C12(H12), C2(H2), C6(H6), C14(H14),
 C5(H5), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_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
Re01 Re 0.14331(2) 0.65957(2) 0.28708(2) 0.04164(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2728(3) 0.67250(10) 0.12514(15) 0.0623(5) Uani 1 1 d . . . . .
O1 O 0.6208(4) 0.6181(2) 0.3941(3) 0.0448(9) Uani 1 1 d . . . . .
N1 N 0.3029(5) 0.7624(3) 0.3391(4) 0.0394(10) Uani 1 1 d . . . . .
N2 N 0.3658(5) 0.6029(3) 0.3412(4) 0.0394(10) Uani 1 1 d . . . . .
O3 O -0.0065(7) 0.6357(4) 0.4888(5) 0.0796(17) Uani 1 1 d . . . . .
O4 O -0.1399(7) 0.7657(4) 0.2070(5) 0.095(2) Uani 1 1 d . . . . .
C8 C 0.5673(7) 0.8044(4) 0.4041(5) 0.0416(12) Uani 1 1 d . . . . .
C15 C 0.3654(8) 0.4446(4) 0.3428(5) 0.0463(14) Uani 1 1 d . . . . .
H15 H 0.258595 0.436432 0.321966 0.056 Uiso 1 1 calc R U . . .
C19 C 0.0504(7) 0.6471(4) 0.4192(7) 0.0514(16) Uani 1 1 d . . . . .
C10 C 0.4799(6) 0.6550(3) 0.3674(4) 0.0360(11) Uani 1 1 d . . . . .
C13 C 0.6284(8) 0.3906(4) 0.3969(5) 0.0500(15) Uani 1 1 d . . . . .
H13 H 0.693009 0.344457 0.410243 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4316(7) 0.5232(3) 0.3529(5) 0.0414(12) Uani 1 1 d . . . . .
C11 C 0.5898(7) 0.5334(3) 0.3858(5) 0.0398(12) Uani 1 1 d . . . . .
O2 O -0.0372(7) 0.5046(4) 0.2128(5) 0.0837(18) Uani 1 1 d . . . . .
C3 C 0.5182(7) 0.8890(4) 0.3960(5) 0.0435(13) Uani 1 1 d . . . . .
C4 C 0.6299(9) 0.9526(4) 0.4221(5) 0.0532(16) Uani 1 1 d . . . . .
H4 H 0.599774 1.007966 0.414819 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7242(7) 0.7870(4) 0.4438(6) 0.0555(17) Uani 1 1 d . . . . .
H7 H 0.757040 0.732043 0.452009 0.067 Uiso 1 1 calc R U . . .
C9 C 0.4534(7) 0.7436(3) 0.3707(5) 0.0396(12) Uani 1 1 d . . . . .
C12 C 0.6936(8) 0.4690(4) 0.4082(5) 0.0481(14) Uani 1 1 d . . . . .
H12 H 0.800048 0.477684 0.429452 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3604(8) 0.9056(4) 0.3626(5) 0.0483(14) Uani 1 1 d . . . . .
H2 H 0.325487 0.960369 0.357660 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8285(9) 0.8498(4) 0.4704(7) 0.0627(19) Uani 1 1 d . . . . .
H6 H 0.931080 0.837534 0.496852 0.075 Uiso 1 1 calc R U . . .
C14 C 0.4681(8) 0.3788(4) 0.3658(5) 0.0504(15) Uani 1 1 d . . . . .
H14 H 0.428709 0.324907 0.360373 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7801(9) 0.9333(5) 0.4576(6) 0.0640(19) Uani 1 1 d . . . . .
H5 H 0.852564 0.975762 0.473739 0.077 Uiso 1 1 calc R U . . .
C1 C 0.2576(8) 0.8434(3) 0.3374(5) 0.0458(14) Uani 1 1 d . . . . .
H1 H 0.152029 0.856412 0.318101 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0343(8) 0.7263(5) 0.2361(6) 0.0603(18) Uani 1 1 d . . . . .
C18 C 0.0289(8) 0.5630(4) 0.2398(6) 0.0557(16) Uani 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
Re01 Cl1 2.470(2) . ?
Re01 N1 2.210(5) . ?
Re01 N2 2.158(4) . ?
Re01 C19 1.968(9) . ?
Re01 C17 1.924(7) . ?
Re01 C18 1.910(7) . ?
O1 C10 1.350(6) . ?
O1 C11 1.391(6) . ?
N1 C9 1.339(7) . ?
N1 C1 1.358(7) . ?
N2 C10 1.303(7) . ?
N2 C16 1.401(7) . ?
O3 C19 1.078(9) . ?
O4 C17 1.136(8) . ?
C8 C3 1.425(8) . ?
C8 C7 1.414(8) . ?
C8 C9 1.419(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(8) . ?
C15 C14 1.387(9) . ?
C10 C9 1.444(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(9) . ?
C13 C14 1.394(9) . ?
C16 C11 1.381(8) . ?
C11 C12 1.373(8) . ?
O2 C18 1.137(8) . ?
C3 C4 1.415(8) . ?
C3 C2 1.395(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.369(9) . ?
C12 H12 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.350(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.410(10) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?

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 Re01 Cl1 85.07(14) . . ?
N2 Re01 Cl1 84.36(14) . . ?
N2 Re01 N1 73.68(16) . . ?
C19 Re01 Cl1 177.12(17) . . ?
C19 Re01 N1 93.9(2) . . ?
C19 Re01 N2 92.8(2) . . ?
C17 Re01 Cl1 91.4(3) . . ?
C17 Re01 N1 97.6(2) . . ?
C17 Re01 N2 170.6(3) . . ?
C17 Re01 C19 91.4(3) . . ?
C18 Re01 Cl1 91.5(2) . . ?
C18 Re01 N1 172.9(2) . . ?
C18 Re01 N2 99.8(2) . . ?
C18 Re01 C19 89.2(3) . . ?
C18 Re01 C17 88.7(3) . . ?
C10 O1 C11 104.7(4) . . ?
C9 N1 Re01 117.9(3) . . ?
C9 N1 C1 118.7(5) . . ?
C1 N1 Re01 123.3(4) . . ?
C10 N2 Re01 115.0(3) . . ?
C10 N2 C16 106.3(4) . . ?
C16 N2 Re01 138.6(4) . . ?
C7 C8 C3 118.4(5) . . ?
C7 C8 C9 124.9(5) . . ?
C9 C8 C3 116.7(5) . . ?
C16 C15 H15 122.1 . . ?
C16 C15 C14 115.8(6) . . ?
C14 C15 H15 122.1 . . ?
O3 C19 Re01 174.9(7) . . ?
O1 C10 C9 124.1(5) . . ?
N2 C10 O1 113.8(4) . . ?
N2 C10 C9 122.0(5) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(6) . . ?
C14 C13 H13 119.2 . . ?
C15 C16 N2 132.3(5) . . ?
C11 C16 N2 106.9(5) . . ?
C11 C16 C15 120.7(5) . . ?
C16 C11 O1 108.2(4) . . ?
C12 C11 O1 127.5(5) . . ?
C12 C11 C16 124.3(5) . . ?
C4 C3 C8 119.2(6) . . ?
C2 C3 C8 118.1(5) . . ?
C2 C3 C4 122.7(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.7 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
N1 C9 C8 123.0(5) . . ?
N1 C9 C10 111.0(5) . . ?
C8 C9 C10 126.0(5) . . ?
C13 C12 H12 122.4 . . ?
C11 C12 C13 115.1(6) . . ?
C11 C12 H12 122.4 . . ?
C3 C2 H2 119.5 . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2 119.5 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 119.9(7) . . ?
C5 C6 H6 120.0 . . ?
C15 C14 C13 122.4(6) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
N1 C1 H1 118.9 . . ?
C2 C1 N1 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
O4 C17 Re01 179.3(8) . . ?
O2 C18 Re01 178.7(7) . . ?

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
Re01 N1 C9 C8 178.9(5) . . . . ?
Re01 N1 C9 C10 -2.1(7) . . . . ?
Re01 N1 C1 C2 -175.1(5) . . . . ?
Re01 N2 C10 O1 -175.6(4) . . . . ?
Re01 N2 C10 C9 6.7(8) . . . . ?
Re01 N2 C16 C15 -8.8(11) . . . . ?
Re01 N2 C16 C11 175.1(5) . . . . ?
O1 C10 C9 N1 179.4(5) . . . . ?
O1 C10 C9 C8 -1.6(10) . . . . ?
O1 C11 C12 C13 177.3(6) . . . . ?
N2 C10 C9 N1 -3.1(9) . . . . ?
N2 C10 C9 C8 175.9(6) . . . . ?
N2 C16 C11 O1 0.0(7) . . . . ?
N2 C16 C11 C12 178.4(6) . . . . ?
C8 C3 C4 C5 -2.1(10) . . . . ?
C8 C3 C2 C1 -0.9(10) . . . . ?
C8 C7 C6 C5 -0.5(12) . . . . ?
C15 C16 C11 O1 -176.7(5) . . . . ?
C15 C16 C11 C12 1.8(10) . . . . ?
C10 O1 C11 C16 0.9(7) . . . . ?
C10 O1 C11 C12 -177.5(6) . . . . ?
C10 N2 C16 C15 175.2(7) . . . . ?
C10 N2 C16 C11 -0.8(7) . . . . ?
C16 N2 C10 O1 1.5(7) . . . . ?
C16 N2 C10 C9 -176.2(6) . . . . ?
C16 C15 C14 C13 -0.2(10) . . . . ?
C16 C11 C12 C13 -0.8(10) . . . . ?
C11 O1 C10 N2 -1.5(7) . . . . ?
C11 O1 C10 C9 176.2(6) . . . . ?
C3 C8 C7 C6 -2.3(11) . . . . ?
C3 C8 C9 N1 -4.4(9) . . . . ?
C3 C8 C9 C10 176.7(6) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C3 C2 C1 N1 -2.7(11) . . . . ?
C4 C3 C2 C1 179.3(6) . . . . ?
C7 C8 C3 C4 3.6(9) . . . . ?
C7 C8 C3 C2 -176.2(6) . . . . ?
C7 C8 C9 N1 176.0(6) . . . . ?
C7 C8 C9 C10 -2.9(10) . . . . ?
C7 C6 C5 C4 2.0(13) . . . . ?
C9 N1 C1 C2 2.6(10) . . . . ?
C9 C8 C3 C4 -176.0(6) . . . . ?
C9 C8 C3 C2 4.2(8) . . . . ?
C9 C8 C7 C6 177.3(7) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
C2 C3 C4 C5 177.6(7) . . . . ?
C14 C15 C16 N2 -176.8(7) . . . . ?
C14 C15 C16 C11 -1.2(9) . . . . ?
C14 C13 C12 C11 -0.6(10) . . . . ?
C1 N1 C9 C8 1.1(9) . . . . ?
C1 N1 C9 C10 -179.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
