# 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_MS212_Re-Br
_database_code_depnum_ccdc_archive 'CCDC 2451107'
loop_
_audit_author_name
_audit_author_address
'Reema Laxmikant Borkar'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H13 Br2 N4 O4 Re'
_chemical_formula_sum            'C24 H13 Br2 N4 O4 Re'
_chemical_formula_weight         767.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.6752(16)
_cell_length_b                   12.6834(15)
_cell_length_c                   13.9947(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.896(4)
_cell_angle_gamma                90
_cell_volume                     2356.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.46

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    8.588
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.585
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36003
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.534
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4145
_reflns_number_gt                3649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0305P)²+6.4150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4145
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.79155(2) 0.37982(2) 0.66739(2) 0.03380(8) Uani 1 1 d . . . . .
Br2 Br 0.36022(6) 1.25381(5) 0.57048(5) 0.06242(19) Uani 1 1 d . . . . .
Br1 Br 0.16127(6) 1.11312(6) 0.44902(7) 0.0849(3) Uani 1 1 d . . . . .
O4 O 0.7214(3) 0.3881(2) 0.5141(3) 0.0372(8) Uani 1 1 d . . . . .
N3 N 0.6892(3) 0.5130(3) 0.6725(3) 0.0373(10) Uani 1 1 d . . . . .
N4 N 0.8798(3) 0.4983(3) 0.6136(3) 0.0324(9) Uani 1 1 d . . . . .
N1 N 0.4030(4) 0.7842(3) 0.5668(3) 0.0380(10) Uani 1 1 d . . . . .
O1 O 0.9318(4) 0.1981(3) 0.6458(3) 0.0624(12) Uani 1 1 d . . . . .
N2 N 0.5355(3) 0.8793(3) 0.6491(3) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.5615(4) 0.6880(4) 0.6444(4) 0.0343(11) Uani 1 1 d . . . . .
C9 C 0.7634(4) 0.4579(4) 0.4640(4) 0.0327(11) Uani 1 1 d . . . . .
O2 O 0.6405(4) 0.2248(4) 0.7184(4) 0.0751(14) Uani 1 1 d . . . . .
O3 O 0.8997(4) 0.3900(4) 0.8851(3) 0.0708(14) Uani 1 1 d . . . . .
C8 C 0.8460(4) 0.5190(3) 0.5149(4) 0.0317(10) Uani 1 1 d . . . . .
C7 C 0.8921(4) 0.5946(4) 0.4663(4) 0.0386(12) Uani 1 1 d . . . . .
C14 C 0.6606(4) 0.6959(4) 0.6942(4) 0.0374(11) Uani 1 1 d . . . . .
H14 H 0.686675 0.760661 0.719475 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4570(4) 0.9462(4) 0.6084(4) 0.0364(11) Uani 1 1 d . . . . .
C13 C 0.7216(4) 0.6082(4) 0.7069(4) 0.0399(12) Uani 1 1 d . . . . .
H13 H 0.788604 0.615555 0.740967 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7756(4) 0.5472(4) 0.3150(4) 0.0462(13) Uani 1 1 d . . . . .
H11 H 0.751965 0.555233 0.247344 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5907(4) 0.5035(4) 0.6290(4) 0.0420(12) Uani 1 1 d . . . . .
H17 H 0.565437 0.437011 0.608487 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8550(5) 0.6076(4) 0.3639(5) 0.0481(14) Uani 1 1 d . . . . .
H12 H 0.884118 0.656756 0.329832 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5003(4) 0.7842(4) 0.6217(4) 0.0344(11) Uani 1 1 d . . . . .
C3 C 0.8578(4) 0.3869(4) 0.8034(5) 0.0461(13) Uani 1 1 d . . . . .
C21 C 0.4532(4) 1.0557(4) 0.6120(4) 0.0439(13) Uani 1 1 d . . . . .
H21 H 0.508272 1.094821 0.645601 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9590(4) 0.5524(4) 0.6642(4) 0.0399(12) Uani 1 1 d . . . . .
H4 H 0.983184 0.538084 0.730870 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3730(4) 0.8882(4) 0.5560(4) 0.0388(12) Uani 1 1 d . . . . .
C5 C 1.0066(4) 0.6290(4) 0.6213(5) 0.0454(13) Uani 1 1 d . . . . .
H5 H 1.061214 0.665667 0.659185 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6991(4) 0.2821(4) 0.6995(4) 0.0460(13) Uani 1 1 d . . . . .
C1 C 0.8789(4) 0.2675(4) 0.6543(4) 0.0433(13) Uani 1 1 d . . . . .
C6 C 0.9733(4) 0.6506(4) 0.5240(5) 0.0446(13) Uani 1 1 d . . . . .
H6 H 1.004521 0.702997 0.495495 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2828(5) 1.0460(5) 0.5136(4) 0.0496(14) Uani 1 1 d . . . . .
C10 C 0.7294(4) 0.4743(4) 0.3640(4) 0.0432(13) Uani 1 1 d . . . . .
H10 H 0.674715 0.435750 0.328688 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3653(5) 1.1039(4) 0.5644(4) 0.0442(13) Uani 1 1 d . . . . .
C16 C 0.5252(4) 0.5883(4) 0.6135(4) 0.0388(12) Uani 1 1 d . . . . .
H16 H 0.457530 0.578735 0.582801 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2853(4) 0.9378(4) 0.5086(4) 0.0485(14) Uani 1 1 d . . . . .
H24 H 0.229810 0.899554 0.474344 0.058 Uiso 1 1 calc R U . . .
H1 H 0.370(5) 0.738(5) 0.543(5) 0.049(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.896(6) . ?
Re1 C2 1.901(6) . ?
Re1 C3 1.904(6) . ?
Re1 O4 2.132(3) . ?
Re1 N4 2.172(4) . ?
Re1 N3 2.206(4) . ?
Br2 C22 1.905(5) . ?
Br1 C23 1.892(6) . ?
O4 C9 1.341(6) . ?
N3 C13 1.336(6) . ?
N3 C17 1.344(6) . ?
N4 C4 1.333(6) . ?
N4 C8 1.372(6) . ?
N1 C18 1.368(7) . ?
N1 C19 1.379(6) . ?
N1 H1 0.76(6) . ?
O1 C1 1.164(6) . ?
N2 C18 1.320(6) . ?
N2 C20 1.379(6) . ?
C15 C14 1.371(7) . ?
C15 C16 1.388(7) . ?
C15 C18 1.471(7) . ?
C9 C10 1.380(7) . ?
C9 C8 1.414(7) . ?
O2 C2 1.157(7) . ?
O3 C3 1.150(7) . ?
C8 C7 1.409(7) . ?
C7 C6 1.400(8) . ?
C7 C12 1.411(8) . ?
C14 C13 1.376(7) . ?
C14 H14 0.9300 . ?
C20 C21 1.391(7) . ?
C20 C19 1.413(7) . ?
C13 H13 0.9300 . ?
C11 C12 1.370(8) . ?
C11 C10 1.390(8) . ?
C11 H11 0.9300 . ?
C17 C16 1.384(7) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
C21 C22 1.370(8) . ?
C21 H21 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C19 C24 1.376(8) . ?
C5 C6 1.356(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C23 C24 1.376(8) . ?
C23 C22 1.391(9) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C24 H24 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
C1 Re1 C2 90.2(2) . . ?
C1 Re1 C3 88.4(2) . . ?
C2 Re1 C3 88.7(2) . . ?
C1 Re1 O4 94.65(19) . . ?
C2 Re1 O4 96.08(19) . . ?
C3 Re1 O4 174.27(19) . . ?
C1 Re1 N4 94.0(2) . . ?
C2 Re1 N4 171.9(2) . . ?
C3 Re1 N4 98.3(2) . . ?
O4 Re1 N4 76.73(14) . . ?
C1 Re1 N3 176.27(19) . . ?
C2 Re1 N3 91.6(2) . . ?
C3 Re1 N3 94.87(19) . . ?
O4 Re1 N3 81.92(14) . . ?
N4 Re1 N3 83.78(15) . . ?
C9 O4 Re1 114.4(3) . . ?
C13 N3 C17 117.1(4) . . ?
C13 N3 Re1 123.0(3) . . ?
C17 N3 Re1 119.4(3) . . ?
C4 N4 C8 118.1(4) . . ?
C4 N4 Re1 128.3(4) . . ?
C8 N4 Re1 113.6(3) . . ?
C18 N1 C19 106.5(4) . . ?
C18 N1 H1 130(5) . . ?
C19 N1 H1 124(5) . . ?
C18 N2 C20 104.4(4) . . ?
C14 C15 C16 117.5(5) . . ?
C14 C15 C18 119.4(4) . . ?
C16 C15 C18 123.1(5) . . ?
O4 C9 C10 123.2(5) . . ?
O4 C9 C8 119.2(4) . . ?
C10 C9 C8 117.5(5) . . ?
N4 C8 C7 122.3(5) . . ?
N4 C8 C9 116.0(4) . . ?
C7 C8 C9 121.7(5) . . ?
C6 C7 C8 116.8(5) . . ?
C6 C7 C12 124.7(5) . . ?
C8 C7 C12 118.5(5) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C20 C21 129.2(5) . . ?
N2 C20 C19 110.4(4) . . ?
C21 C20 C19 120.4(5) . . ?
N3 C13 C14 123.1(5) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C11 C12 C7 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
N2 C18 N1 113.7(4) . . ?
N2 C18 C15 123.1(5) . . ?
N1 C18 C15 123.2(4) . . ?
O3 C3 Re1 178.5(5) . . ?
C22 C21 C20 117.7(5) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
N4 C4 C5 122.5(5) . . ?
N4 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C24 C19 N1 133.8(5) . . ?
C24 C19 C20 121.3(5) . . ?
N1 C19 C20 104.9(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O2 C2 Re1 178.0(5) . . ?
O1 C1 Re1 179.4(6) . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 Br1 117.0(5) . . ?
C22 C23 Br1 121.2(4) . . ?
C9 C10 C11 121.2(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C21 C22 C23 121.5(5) . . ?
C21 C22 Br2 117.5(4) . . ?
C23 C22 Br2 121.1(4) . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C19 C24 C23 117.4(5) . . ?
C19 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O4 C9 C10 179.4(4) . . . . ?
Re1 O4 C9 C8 -1.1(5) . . . . ?
C4 N4 C8 C7 0.3(7) . . . . ?
Re1 N4 C8 C7 179.0(3) . . . . ?
C4 N4 C8 C9 178.6(4) . . . . ?
Re1 N4 C8 C9 -2.7(5) . . . . ?
O4 C9 C8 N4 2.6(6) . . . . ?
C10 C9 C8 N4 -177.9(4) . . . . ?
O4 C9 C8 C7 -179.1(4) . . . . ?
C10 C9 C8 C7 0.4(7) . . . . ?
N4 C8 C7 C6 -1.9(7) . . . . ?
C9 C8 C7 C6 179.9(4) . . . . ?
N4 C8 C7 C12 177.3(4) . . . . ?
C9 C8 C7 C12 -0.9(7) . . . . ?
C16 C15 C14 C13 3.8(8) . . . . ?
C18 C15 C14 C13 -173.1(5) . . . . ?
C18 N2 C20 C21 -178.5(6) . . . . ?
C18 N2 C20 C19 0.4(6) . . . . ?
C17 N3 C13 C14 -4.1(8) . . . . ?
Re1 N3 C13 C14 168.0(4) . . . . ?
C15 C14 C13 N3 0.0(8) . . . . ?
C13 N3 C17 C16 4.2(8) . . . . ?
Re1 N3 C17 C16 -168.1(4) . . . . ?
C10 C11 C12 C7 1.0(8) . . . . ?
C6 C7 C12 C11 179.3(5) . . . . ?
C8 C7 C12 C11 0.2(8) . . . . ?
C20 N2 C18 N1 -1.0(6) . . . . ?
C20 N2 C18 C15 176.5(5) . . . . ?
C19 N1 C18 N2 1.2(6) . . . . ?
C19 N1 C18 C15 -176.2(5) . . . . ?
C14 C15 C18 N2 -1.6(8) . . . . ?
C16 C15 C18 N2 -178.4(5) . . . . ?
C14 C15 C18 N1 175.6(5) . . . . ?
C16 C15 C18 N1 -1.2(8) . . . . ?
N2 C20 C21 C22 179.5(5) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C8 N4 C4 C5 1.0(7) . . . . ?
Re1 N4 C4 C5 -177.5(4) . . . . ?
C18 N1 C19 C24 179.3(6) . . . . ?
C18 N1 C19 C20 -0.9(6) . . . . ?
N2 C20 C19 C24 -179.8(5) . . . . ?
C21 C20 C19 C24 -0.8(8) . . . . ?
N2 C20 C19 N1 0.3(6) . . . . ?
C21 C20 C19 N1 179.3(5) . . . . ?
N4 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
C8 C7 C6 C5 2.2(7) . . . . ?
C12 C7 C6 C5 -176.9(5) . . . . ?
O4 C9 C10 C11 -179.7(5) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C12 C11 C10 C9 -1.5(8) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C20 C21 C22 Br2 179.5(4) . . . . ?
C24 C23 C22 C21 -0.1(9) . . . . ?
Br1 C23 C22 C21 179.4(4) . . . . ?
C24 C23 C22 Br2 180.0(5) . . . . ?
Br1 C23 C22 Br2 -0.4(7) . . . . ?
N3 C17 C16 C15 -0.4(8) . . . . ?
C14 C15 C16 C17 -3.6(8) . . . . ?
C18 C15 C16 C17 173.2(5) . . . . ?
N1 C19 C24 C23 -179.8(6) . . . . ?
C20 C19 C24 C23 0.3(9) . . . . ?
C22 C23 C24 C19 0.1(9) . . . . ?
Br1 C23 C24 C19 -179.4(4) . . . . ?

_refine_diff_density_max         1.192
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.126



####################################################################### 
# 
# 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_MS185_Re-F
_database_code_depnum_ccdc_archive 'CCDC 2451110'
loop_
_audit_author_name
_audit_author_address
'Reema Laxmikant Borkar'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H13 F2 N4 O4 Re), C7 H8'
_chemical_formula_sum            'C55 H34 F4 N8 O8 Re2'
_chemical_formula_weight         1383.30

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2524(12)
_cell_length_b                   13.0329(17)
_cell_length_c                   13.224(2)
_cell_angle_alpha                63.168(5)
_cell_angle_beta                 89.537(6)
_cell_angle_gamma                81.939(6)
_cell_volume                     1254.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2990
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.66

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.902
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49211
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4407
_reflns_number_gt                4273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.4463P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4407
_refine_ls_number_parameters     383
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0187
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.85722(2) 0.71226(2) 0.29590(2) 0.03605(6) Uani 1 1 d . . . . .
F1 F 0.1168(3) 0.3402(2) 1.1548(2) 0.0863(7) Uani 1 1 d . . . . .
F2 F 0.1512(3) 0.5396(2) 1.15411(18) 0.0806(7) Uani 1 1 d . . . . .
O2 O 0.9696(3) 0.4553(2) 0.3562(2) 0.0595(6) Uani 1 1 d . . . . .
O3 O 1.1835(3) 0.7189(2) 0.3998(2) 0.0679(7) Uani 1 1 d . . . . .
O1 O 1.0076(3) 0.7898(2) 0.06517(19) 0.0569(6) Uani 1 1 d . . . . .
O4 O 0.6186(2) 0.71529(17) 0.23298(18) 0.0413(4) Uani 1 1 d . . . . .
N1 N 0.4002(3) 0.4714(2) 0.8072(2) 0.0409(5) Uani 1 1 d . . . . .
N2 N 0.4245(3) 0.6424(2) 0.8030(2) 0.0441(6) Uani 1 1 d . . . . .
N3 N 0.7287(3) 0.6670(2) 0.4560(2) 0.0398(5) Uani 1 1 d . . . . .
N4 N 0.7378(3) 0.88831(19) 0.2476(2) 0.0390(5) Uani 1 1 d . . . . .
C22 C 0.2075(4) 0.5227(3) 1.0658(3) 0.0549(8) Uani 1 1 d . . . . .
C23 C 0.1897(4) 0.4168(3) 1.0670(3) 0.0554(8) Uani 1 1 d . . . . .
C24 C 0.2458(4) 0.3885(3) 0.9844(3) 0.0506(7) Uani 1 1 d . . . . .
H24 H 0.233086 0.318439 0.984944 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3239(3) 0.4717(2) 0.8987(2) 0.0400(6) Uani 1 1 d . . . . .
C20 C 0.3402(4) 0.5790(2) 0.8954(3) 0.0413(6) Uani 1 1 d . . . . .
C21 C 0.2797(4) 0.6048(3) 0.9819(3) 0.0510(7) Uani 1 1 d . . . . .
H21 H 0.288684 0.675324 0.981551 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4588(3) 0.5745(2) 0.7529(2) 0.0386(6) Uani 1 1 d . . . . .
C15 C 0.5518(3) 0.6046(2) 0.6522(2) 0.0390(6) Uani 1 1 d . . . . .
C16 C 0.5952(4) 0.5279(3) 0.6070(3) 0.0461(7) Uani 1 1 d . . . . .
H16 H 0.566470 0.453641 0.641826 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6808(4) 0.5618(2) 0.5107(3) 0.0439(6) Uani 1 1 d . . . . .
H17 H 0.707278 0.509021 0.481513 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6920(4) 0.7385(3) 0.5030(3) 0.0532(8) Uani 1 1 d . . . . .
H13 H 0.727635 0.810545 0.469340 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6053(4) 0.7116(3) 0.5978(3) 0.0547(8) Uani 1 1 d . . . . .
H14 H 0.581998 0.765432 0.625964 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3644(4) 0.8382(3) 0.1464(3) 0.0524(8) Uani 1 1 d . . . . .
H10 H 0.323429 0.779704 0.137338 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5211(3) 0.8163(2) 0.1946(2) 0.0387(6) Uani 1 1 d . . . . .
C8 C 0.5809(3) 0.9103(2) 0.2028(2) 0.0384(6) Uani 1 1 d . . . . .
C7 C 0.4799(4) 1.0193(3) 0.1679(3) 0.0523(7) Uani 1 1 d . . . . .
C12 C 0.3208(5) 1.0345(3) 0.1222(4) 0.0716(11) Uani 1 1 d . . . . .
H12 H 0.251889 1.104958 0.099485 0.086 Uiso 1 1 calc R U . . .
C11 C 0.2671(4) 0.9452(3) 0.1112(4) 0.0717(11) Uani 1 1 d . . . . .
H11 H 0.162145 0.956734 0.079042 0.086 Uiso 1 1 calc R U . . .
C6 C 0.5507(5) 1.1056(3) 0.1822(3) 0.0647(10) Uani 1 1 d . . . . .
H6 H 0.489221 1.178346 0.161547 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7057(5) 1.0827(3) 0.2252(3) 0.0617(9) Uani 1 1 d . . . . .
H5 H 0.751513 1.139487 0.234357 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7985(4) 0.9731(3) 0.2564(3) 0.0516(8) Uani 1 1 d . . . . .
H4 H 0.906603 0.959388 0.284228 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9305(4) 0.5517(3) 0.3339(3) 0.0426(7) Uani 1 1 d . . . . .
C1 C 0.9526(4) 0.7591(3) 0.1521(3) 0.0442(7) Uani 1 1 d . . . . .
C3 C 1.0602(4) 0.7169(3) 0.3606(3) 0.0460(7) Uani 1 1 d . . . . .
C31 C 0.7373(18) 1.0256(17) 0.5789(14) 0.212(9) Uani 0.5 1 d D U P A -1
H31A H 0.715293 0.952832 0.638084 0.318 Uiso 0.5 1 calc R U P A -1
H31B H 0.742573 1.079523 0.609324 0.318 Uiso 0.5 1 calc R U P A -1
H31C H 0.651268 1.056535 0.519781 0.318 Uiso 0.5 1 calc R U P A -1
C30 C 0.8961(12) 1.0071(11) 0.5317(10) 0.117(4) Uani 0.5 1 d D U P A -1
C25 C 0.9588(15) 1.0966(13) 0.4453(11) 0.124(5) Uani 0.5 1 d D U P A -1
H25 H 0.900906 1.171751 0.414851 0.148 Uiso 0.5 1 calc R U P A -1
C26 C 1.1082(16) 1.0758(14) 0.4031(11) 0.136(5) Uani 0.5 1 d D U P A -1
H26 H 1.151223 1.135913 0.344617 0.163 Uiso 0.5 1 calc R U P A -1
C27 C 1.1903(15) 0.9636(15) 0.4505(12) 0.135(4) Uani 0.5 1 d D U P A -1
H27 H 1.290314 0.948380 0.423214 0.162 Uiso 0.5 1 calc R U P A -1
C28 C 1.1303(15) 0.8753(12) 0.5349(12) 0.125(4) Uani 0.5 1 d D U P A -1
H28 H 1.189275 0.800578 0.564815 0.150 Uiso 0.5 1 calc R U P A -1
C29 C 0.9836(14) 0.8941(12) 0.5775(11) 0.117(4) Uani 0.5 1 d D U P A -1
H29 H 0.942685 0.832765 0.635932 0.141 Uiso 0.5 1 calc R U P A -1
H1 H 0.407(4) 0.426(3) 0.790(3) 0.039(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.908(3) . ?
Re1 C1 1.916(3) . ?
Re1 C2 1.924(3) . ?
Re1 O4 2.132(2) . ?
Re1 N4 2.167(2) . ?
Re1 N3 2.228(2) . ?
F1 C23 1.348(4) . ?
F2 C22 1.350(4) . ?
O2 C2 1.150(4) . ?
O3 C3 1.154(4) . ?
O1 C1 1.147(4) . ?
O4 C9 1.320(3) . ?
N1 C19 1.360(4) . ?
N1 C18 1.364(4) . ?
N1 H1 0.72(3) . ?
N2 C18 1.325(4) . ?
N2 C20 1.377(4) . ?
N3 C13 1.337(4) . ?
N3 C17 1.346(4) . ?
N4 C4 1.326(4) . ?
N4 C8 1.365(4) . ?
C22 C21 1.352(5) . ?
C22 C23 1.402(5) . ?
C23 C24 1.361(5) . ?
C24 C19 1.397(4) . ?
C24 H24 0.9300 . ?
C19 C20 1.405(4) . ?
C20 C21 1.401(4) . ?
C21 H21 0.9300 . ?
C18 C15 1.454(4) . ?
C15 C14 1.386(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.371(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C13 C14 1.366(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C10 C9 1.381(4) . ?
C10 C11 1.382(5) . ?
C10 H10 0.9300 . ?
C9 C8 1.431(4) . ?
C8 C7 1.417(4) . ?
C7 C12 1.400(5) . ?
C7 C6 1.420(5) . ?
C12 C11 1.368(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C6 C5 1.342(5) . ?
C6 H6 0.9300 . ?
C5 C4 1.401(5) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C31 C30 1.483(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 C25 1.375(10) . ?
C30 C29 1.400(10) . ?
C25 C26 1.392(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.344(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(10) . ?
C28 H28 0.9300 . ?
C29 H29 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
C3 Re1 C1 89.36(13) . . ?
C3 Re1 C2 89.30(13) . . ?
C1 Re1 C2 90.09(13) . . ?
C3 Re1 O4 174.27(10) . . ?
C1 Re1 O4 94.85(11) . . ?
C2 Re1 O4 94.57(11) . . ?
C3 Re1 N4 99.38(11) . . ?
C1 Re1 N4 91.76(11) . . ?
C2 Re1 N4 171.14(10) . . ?
O4 Re1 N4 76.65(8) . . ?
C3 Re1 N3 94.00(12) . . ?
C1 Re1 N3 175.59(10) . . ?
C2 Re1 N3 92.80(11) . . ?
O4 Re1 N3 81.61(9) . . ?
N4 Re1 N3 84.88(9) . . ?
C9 O4 Re1 115.25(16) . . ?
C19 N1 C18 107.1(2) . . ?
C19 N1 H1 126(3) . . ?
C18 N1 H1 127(3) . . ?
C18 N2 C20 104.5(2) . . ?
C13 N3 C17 115.9(3) . . ?
C13 N3 Re1 124.5(2) . . ?
C17 N3 Re1 119.59(18) . . ?
C4 N4 C8 118.5(3) . . ?
C4 N4 Re1 128.2(2) . . ?
C8 N4 Re1 113.33(17) . . ?
F2 C22 C21 120.5(3) . . ?
F2 C22 C23 117.0(3) . . ?
C21 C22 C23 122.5(3) . . ?
F1 C23 C24 119.5(3) . . ?
F1 C23 C22 118.1(3) . . ?
C24 C23 C22 122.4(3) . . ?
C23 C24 C19 115.5(3) . . ?
C23 C24 H24 122.3 . . ?
C19 C24 H24 122.3 . . ?
N1 C19 C24 131.8(3) . . ?
N1 C19 C20 105.5(3) . . ?
C24 C19 C20 122.8(3) . . ?
N2 C20 C21 130.0(3) . . ?
N2 C20 C19 110.1(2) . . ?
C21 C20 C19 119.9(3) . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 H21 121.5 . . ?
C20 C21 H21 121.5 . . ?
N2 C18 N1 112.8(3) . . ?
N2 C18 C15 124.1(2) . . ?
N1 C18 C15 123.0(2) . . ?
C14 C15 C16 116.4(3) . . ?
C14 C15 C18 121.2(2) . . ?
C16 C15 C18 122.4(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N3 C17 C16 123.8(3) . . ?
N3 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N3 C13 C14 123.7(3) . . ?
N3 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
O4 C9 C10 124.6(2) . . ?
O4 C9 C8 118.3(2) . . ?
C10 C9 C8 117.2(3) . . ?
N4 C8 C7 122.4(2) . . ?
N4 C8 C9 116.5(2) . . ?
C7 C8 C9 121.1(3) . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 C6 125.1(3) . . ?
C8 C7 C6 116.3(3) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N4 C4 C5 122.4(3) . . ?
N4 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
O2 C2 Re1 178.0(3) . . ?
O1 C1 Re1 178.3(3) . . ?
O3 C3 Re1 179.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C30 C29 119.6(8) . . ?
C25 C30 C31 122.2(10) . . ?
C29 C30 C31 118.2(9) . . ?
C30 C25 C26 120.6(9) . . ?
C30 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.0(9) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C28 C27 C26 122.0(9) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 120.8(9) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 119.0(9) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?

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
F2 C22 C23 F1 0.6(5) . . . . ?
C21 C22 C23 F1 179.6(3) . . . . ?
F2 C22 C23 C24 -178.1(3) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
F1 C23 C24 C19 -178.2(3) . . . . ?
C22 C23 C24 C19 0.6(5) . . . . ?
C18 N1 C19 C24 -178.4(3) . . . . ?
C18 N1 C19 C20 0.0(3) . . . . ?
C23 C24 C19 N1 176.6(3) . . . . ?
C23 C24 C19 C20 -1.6(5) . . . . ?
C18 N2 C20 C21 176.9(3) . . . . ?
C18 N2 C20 C19 -0.5(3) . . . . ?
N1 C19 C20 N2 0.3(3) . . . . ?
C24 C19 C20 N2 179.0(3) . . . . ?
N1 C19 C20 C21 -177.4(3) . . . . ?
C24 C19 C20 C21 1.3(5) . . . . ?
F2 C22 C21 C20 177.7(3) . . . . ?
C23 C22 C21 C20 -1.3(5) . . . . ?
N2 C20 C21 C22 -177.0(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 N2 C18 N1 0.6(3) . . . . ?
C20 N2 C18 C15 -178.2(3) . . . . ?
C19 N1 C18 N2 -0.4(3) . . . . ?
C19 N1 C18 C15 178.4(3) . . . . ?
N2 C18 C15 C14 -3.1(5) . . . . ?
N1 C18 C15 C14 178.2(3) . . . . ?
N2 C18 C15 C16 175.3(3) . . . . ?
N1 C18 C15 C16 -3.4(4) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C18 C15 C16 C17 179.0(3) . . . . ?
C13 N3 C17 C16 1.9(5) . . . . ?
Re1 N3 C17 C16 -177.2(2) . . . . ?
C15 C16 C17 N3 0.8(5) . . . . ?
C17 N3 C13 C14 -2.8(5) . . . . ?
Re1 N3 C13 C14 176.3(3) . . . . ?
N3 C13 C14 C15 1.0(6) . . . . ?
C16 C15 C14 C13 1.8(5) . . . . ?
C18 C15 C14 C13 -179.8(3) . . . . ?
Re1 O4 C9 C10 177.4(2) . . . . ?
Re1 O4 C9 C8 -2.4(3) . . . . ?
C11 C10 C9 O4 177.9(3) . . . . ?
C11 C10 C9 C8 -2.3(5) . . . . ?
C4 N4 C8 C7 -1.5(4) . . . . ?
Re1 N4 C8 C7 178.7(2) . . . . ?
C4 N4 C8 C9 179.7(3) . . . . ?
Re1 N4 C8 C9 -0.1(3) . . . . ?
O4 C9 C8 N4 1.7(4) . . . . ?
C10 C9 C8 N4 -178.1(3) . . . . ?
O4 C9 C8 C7 -177.1(3) . . . . ?
C10 C9 C8 C7 3.0(4) . . . . ?
N4 C8 C7 C12 179.6(3) . . . . ?
C9 C8 C7 C12 -1.6(5) . . . . ?
N4 C8 C7 C6 -0.1(5) . . . . ?
C9 C8 C7 C6 178.7(3) . . . . ?
C8 C7 C12 C11 -0.7(6) . . . . ?
C6 C7 C12 C11 179.0(4) . . . . ?
C7 C12 C11 C10 1.5(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C12 C7 C6 C5 -178.9(4) . . . . ?
C8 C7 C6 C5 0.8(6) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
C8 N4 C4 C5 2.4(5) . . . . ?
Re1 N4 C4 C5 -177.8(3) . . . . ?
C6 C5 C4 N4 -1.6(6) . . . . ?
C29 C30 C25 C26 0.1(4) . . . . ?
C31 C30 C25 C26 -179.9(3) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C26 C27 C28 C29 -0.1(9) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C25 C30 C29 C28 -0.1(6) . . . . ?
C31 C30 C29 C28 180.0(4) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_MS211_Re-Me
_database_code_depnum_ccdc_archive 'CCDC 2451111'
loop_
_audit_author_name
_audit_author_address
'Reema Laxmikant Borkar'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C26 H19 N4 O4 Re), C7 H8'
_chemical_formula_sum            'C59 H46 N8 O8 Re2'
_chemical_formula_weight         1367.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.561(3)
_cell_length_b                   9.643(2)
_cell_length_c                   14.547(4)
_cell_angle_alpha                87.588(9)
_cell_angle_beta                 89.061(10)
_cell_angle_gamma                84.671(9)
_cell_volume                     1334.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_F_000             670
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.596
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48657
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.401
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6118
_reflns_number_gt                5937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.0059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6118
_refine_ls_number_parameters     348
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C -0.0621(4) 0.8744(4) 0.3194(3) 0.0420(8) Uani 1 1 d . . . . .
C3 C 0.1086(5) 0.8444(4) 0.1686(3) 0.0464(9) Uani 1 1 d . . . . .
C1 C -0.1585(4) 0.8149(4) 0.1536(3) 0.0399(8) Uani 1 1 d . . . . .
C13 C 0.1136(4) 0.6037(4) 0.4165(2) 0.0394(7) Uani 1 1 d . . . . .
H13 H 0.029891 0.646268 0.439656 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1987(4) 0.5188(4) 0.4756(2) 0.0384(7) Uani 1 1 d . . . . .
H14 H 0.171627 0.504923 0.536714 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3248(3) 0.4544(4) 0.4431(2) 0.0320(6) Uani 1 1 d . . . . .
C16 C 0.3633(4) 0.4867(4) 0.3522(2) 0.0382(7) Uani 1 1 d . . . . .
H16 H 0.449595 0.450763 0.328656 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2727(4) 0.5722(4) 0.2977(2) 0.0400(7) Uani 1 1 d . . . . .
H17 H 0.300216 0.592762 0.237441 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4103(3) 0.3499(4) 0.4986(2) 0.0335(6) Uani 1 1 d . . . . .
C20 C 0.4677(4) 0.1967(4) 0.6119(3) 0.0371(7) Uani 1 1 d . . . . .
C19 C 0.5651(4) 0.1832(4) 0.5383(2) 0.0366(7) Uani 1 1 d . . . . .
C24 C 0.6774(4) 0.0788(4) 0.5445(3) 0.0473(9) Uani 1 1 d . . . . .
H24 H 0.744247 0.070286 0.497461 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6878(4) -0.0106(4) 0.6206(3) 0.0485(9) Uani 1 1 d . . . . .
C22 C 0.5876(5) 0.0029(4) 0.6934(3) 0.0499(9) Uani 1 1 d . . . . .
C21 C 0.4785(4) 0.1074(5) 0.6897(3) 0.0480(9) Uani 1 1 d . . . . .
H21 H 0.413933 0.117864 0.737934 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1236(4) 0.5182(4) 0.0907(2) 0.0381(7) Uani 1 1 d . . . . .
H10 H 0.175167 0.590371 0.069278 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1474(4) 0.3879(5) 0.0506(3) 0.0463(9) Uani 1 1 d . . . . .
H11 H 0.215820 0.373841 0.004939 0.056 Uiso 1 1 calc R U . . .
C12 C 0.0695(5) 0.2823(4) 0.0790(3) 0.0464(9) Uani 1 1 d . . . . .
H12 H 0.083782 0.196306 0.052109 0.056 Uiso 1 1 calc R U . . .
C8 C -0.0329(4) 0.3035(4) 0.1493(2) 0.0380(7) Uani 1 1 d . . . . .
C9 C -0.0466(3) 0.4359(3) 0.1890(2) 0.0293(6) Uani 1 1 d . . . . .
C4 C -0.1422(3) 0.4651(3) 0.2640(2) 0.0313(6) Uani 1 1 d . . . . .
C5 C -0.2240(4) 0.3598(4) 0.2947(3) 0.0402(7) Uani 1 1 d . . . . .
H5 H -0.287348 0.375748 0.343163 0.048 Uiso 1 1 calc R U . . .
C6 C -0.2122(5) 0.2310(4) 0.2539(3) 0.0502(9) Uani 1 1 d . . . . .
H6 H -0.268924 0.163000 0.275480 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1196(5) 0.2015(4) 0.1830(3) 0.0502(9) Uani 1 1 d . . . . .
H7 H -0.113842 0.114570 0.157185 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5946(8) -0.1016(6) 0.7740(5) 0.0704(15) Uani 1 1 d . . . . .
C25 C 0.8060(6) -0.1267(5) 0.6264(5) 0.0699(14) Uani 1 1 d . . . . .
H25A H 0.798296 -0.179346 0.683481 0.105 Uiso 1 1 calc R U . . .
H25B H 0.799956 -0.186842 0.576024 0.105 Uiso 1 1 calc R U . . .
H25C H 0.894655 -0.087275 0.623552 0.105 Uiso 1 1 calc R U . . .
N4 N 0.0300(3) 0.5421(3) 0.15835(18) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.1454(3) 0.6279(3) 0.3272(2) 0.0334(6) Uani 1 1 d . . . . .
N1 N 0.3715(3) 0.3057(4) 0.5848(2) 0.0382(6) Uani 1 1 d . . . . .
N2 N 0.5269(3) 0.2808(3) 0.4678(2) 0.0387(6) Uani 1 1 d . . . . .
O4 O -0.1463(3) 0.5891(3) 0.30061(17) 0.0351(5) Uani 1 1 d . . . . .
O1 O -0.2422(4) 0.8710(4) 0.1050(2) 0.0601(8) Uani 1 1 d . . . . .
O3 O 0.1793(5) 0.9130(4) 0.1244(3) 0.0791(12) Uani 1 1 d . . . . .
O2 O -0.0919(4) 0.9550(4) 0.3741(3) 0.0674(10) Uani 1 1 d . . . . .
Re1 Re -0.01531(2) 0.73099(2) 0.23383(2) 0.03046(6) Uani 1 1 d . . . . .
C28 C 0.4594(14) 0.5043(12) -0.0684(6) 0.097(4) Uiso 0.5 1 d G . P A -1
H28 H 0.433637 0.478138 -0.126069 0.116 Uiso 0.5 1 calc R U P A -1
C29 C 0.5211(13) 0.4049(8) -0.0059(7) 0.099(4) Uiso 0.5 1 d G . P A -1
H29 H 0.536563 0.312253 -0.021755 0.118 Uiso 0.5 1 calc R U P A -1
C27 C 0.5596(10) 0.4439(9) 0.0804(6) 0.071(3) Uiso 0.5 1 d G . P A -1
H27 H 0.600853 0.377444 0.122184 0.085 Uiso 0.5 1 calc R U P A -1
C30 C 0.5364(10) 0.5824(10) 0.1041(6) 0.087(4) Uiso 0.5 1 d DG . P A -1
H30 H 0.562218 0.608520 0.161810 0.104 Uiso 0.5 1 calc R U P A -1
C31 C 0.4748(11) 0.6818(7) 0.0416(8) 0.109(5) Uiso 0.5 1 d DG . P A -1
C32 C 0.4363(12) 0.6427(10) -0.0446(7) 0.116(6) Uiso 0.5 1 d DG . P A -1
H32 H 0.395002 0.709218 -0.086442 0.139 Uiso 0.5 1 calc R U P A -1
C33 C 0.451(2) 0.823(2) 0.0654(17) 0.42(4) Uiso 0.5 1 d D . P . .
H33A H 0.483389 0.832130 0.126776 0.628 Uiso 0.5 1 calc R U P A .
H33B H 0.501533 0.879570 0.023206 0.628 Uiso 0.5 1 calc R U P . .
H33C H 0.352535 0.851818 0.062403 0.628 Uiso 0.5 1 calc R U P . .
H1 H 0.313(6) 0.330(6) 0.615(4) 0.065(17) Uiso 1 1 d . . . . .
H52 H 0.567(10) -0.214(9) 0.781(6) 0.13(3) Uiso 1 1 d . . . . .
H51 H 0.534(7) -0.070(7) 0.816(5) 0.07(2) Uiso 1 1 d . . . . .
H26 H 0.681(9) -0.091(8) 0.796(6) 0.10(3) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 O2 1.150(5) . ?
C2 Re1 1.916(4) . ?
C3 O3 1.158(5) . ?
C3 Re1 1.901(4) . ?
C1 O1 1.157(5) . ?
C1 Re1 1.913(4) . ?
C13 N3 1.344(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.398(5) . ?
C15 C18 1.461(5) . ?
C16 C17 1.376(5) . ?
C17 N3 1.354(5) . ?
C18 N2 1.325(4) . ?
C18 N1 1.364(5) . ?
C20 N1 1.380(5) . ?
C20 C21 1.391(5) . ?
C20 C19 1.410(5) . ?
C19 N2 1.393(5) . ?
C19 C24 1.403(5) . ?
C24 C23 1.373(6) . ?
C23 C22 1.418(7) . ?
C23 C25 1.515(6) . ?
C22 C21 1.381(6) . ?
C22 C26 1.512(7) . ?
C10 N4 1.332(4) . ?
C10 C11 1.405(5) . ?
C11 C12 1.363(6) . ?
C12 C8 1.412(5) . ?
C8 C7 1.411(6) . ?
C8 C9 1.418(5) . ?
C9 N4 1.369(4) . ?
C9 C4 1.431(4) . ?
C4 O4 1.326(4) . ?
C4 C5 1.393(5) . ?
C5 C6 1.394(6) . ?
C6 C7 1.370(7) . ?
N4 Re1 2.172(3) . ?
N3 Re1 2.206(3) . ?
O4 Re1 2.134(3) . ?
C28 C29 1.3900 . ?
C28 C32 1.3900 . ?
C29 C27 1.3900 . ?
C27 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C33 1.41(2) . ?

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
O2 C2 Re1 176.4(4) . . ?
O3 C3 Re1 176.0(4) . . ?
O1 C1 Re1 177.0(4) . . ?
N3 C13 C14 123.5(3) . . ?
C13 C14 C15 119.6(3) . . ?
C14 C15 C16 117.2(3) . . ?
C14 C15 C18 122.1(3) . . ?
C16 C15 C18 120.5(3) . . ?
C17 C16 C15 119.5(3) . . ?
N3 C17 C16 123.5(3) . . ?
N2 C18 N1 113.3(3) . . ?
N2 C18 C15 123.6(3) . . ?
N1 C18 C15 122.9(3) . . ?
N1 C20 C21 133.3(4) . . ?
N1 C20 C19 105.0(3) . . ?
C21 C20 C19 121.7(3) . . ?
N2 C19 C24 130.8(3) . . ?
N2 C19 C20 110.1(3) . . ?
C24 C19 C20 119.1(4) . . ?
C23 C24 C19 119.5(4) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 C25 119.9(5) . . ?
C22 C23 C25 119.4(4) . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 C26 119.0(5) . . ?
C23 C22 C26 120.3(5) . . ?
C22 C21 C20 118.3(4) . . ?
N4 C10 C11 122.4(4) . . ?
C12 C11 C10 119.6(3) . . ?
C11 C12 C8 120.0(3) . . ?
C7 C8 C12 124.4(4) . . ?
C7 C8 C9 118.5(3) . . ?
C12 C8 C9 117.0(3) . . ?
N4 C9 C8 122.3(3) . . ?
N4 C9 C4 116.5(3) . . ?
C8 C9 C4 121.2(3) . . ?
O4 C4 C5 124.1(3) . . ?
O4 C4 C9 118.4(3) . . ?
C5 C4 C9 117.5(3) . . ?
C4 C5 C6 120.9(4) . . ?
C7 C6 C5 121.9(4) . . ?
C6 C7 C8 119.8(4) . . ?
C10 N4 C9 118.6(3) . . ?
C10 N4 Re1 128.2(3) . . ?
C9 N4 Re1 113.1(2) . . ?
C13 N3 C17 116.4(3) . . ?
C13 N3 Re1 120.0(2) . . ?
C17 N3 Re1 123.2(2) . . ?
C18 N1 C20 107.1(3) . . ?
C18 N2 C19 104.4(3) . . ?
C4 O4 Re1 115.0(2) . . ?
C3 Re1 C1 86.32(18) . . ?
C3 Re1 C2 90.90(18) . . ?
C1 Re1 C2 89.63(17) . . ?
C3 Re1 O4 175.11(13) . . ?
C1 Re1 O4 94.84(14) . . ?
C2 Re1 O4 93.86(14) . . ?
C3 Re1 N4 98.36(15) . . ?
C1 Re1 N4 96.25(13) . . ?
C2 Re1 N4 169.31(14) . . ?
O4 Re1 N4 76.79(10) . . ?
C3 Re1 N3 95.53(16) . . ?
C1 Re1 N3 177.98(13) . . ?
C2 Re1 N3 91.14(14) . . ?
O4 Re1 N3 83.25(11) . . ?
N4 Re1 N3 82.70(11) . . ?
C29 C28 C32 120.0 . . ?
C27 C29 C28 120.0 . . ?
C29 C27 C30 120.0 . . ?
C27 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 C33 119.8(8) . . ?
C30 C31 C33 120.2(8) . . ?
C31 C32 C28 120.0 . . ?

_refine_diff_density_max         1.297
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.193



####################################################################### 
# 
# 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_MS203_Re-Np
_database_code_depnum_ccdc_archive 'CCDC 2451109'
loop_
_audit_author_name
_audit_author_address
'Reema Laxmikant Borkar'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H17 N4 O4 Re), C7 H7'
_chemical_formula_sum            'C63 H41 N8 O8 Re2'
_chemical_formula_weight         1410.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4326(8)
_cell_length_b                   9.7541(7)
_cell_length_c                   14.6129(12)
_cell_angle_alpha                86.912(3)
_cell_angle_beta                 88.962(3)
_cell_angle_gamma                86.779(3)
_cell_volume                     1340.26(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9609
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.59

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             689
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.579
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45428
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4706
_reflns_number_gt                4580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+0.5989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4706
_refine_ls_number_parameters     378
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.25913(2) 1.00638(2) 0.76335(2) 0.03278(5) Uani 1 1 d . . . . .
O4 O 0.4063(2) 1.1367(2) 0.69518(14) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.1356(3) 1.2309(3) 0.88444(18) 0.0600(6) Uani 1 1 d . . . . .
O2 O 0.0208(3) 1.0819(3) 0.62749(19) 0.0650(7) Uani 1 1 d . . . . .
O3 O 0.0773(3) 0.8125(3) 0.8800(2) 0.0791(8) Uani 1 1 d . . . . .
N4 N 0.4516(2) 0.9650(2) 0.84164(16) 0.0331(5) Uani 1 1 d . . . . .
N3 N 0.3589(3) 0.8521(2) 0.67301(16) 0.0367(5) Uani 1 1 d . . . . .
N1 N 0.6866(3) 0.6453(3) 0.42614(17) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.7025(2) 0.4883(2) 0.54427(16) 0.0373(5) Uani 1 1 d . . . . .
C16 C 0.4992(3) 0.6438(3) 0.6528(2) 0.0402(6) Uani 1 1 d . . . . .
H16 H 0.534227 0.559184 0.677790 0.048 Uiso 1 1 calc R U . . .
C25 C 1.0929(3) 0.2174(3) 0.3929(3) 0.0550(8) Uani 1 1 d . . . . .
H25 H 1.100541 0.151037 0.440909 0.066 Uiso 1 1 calc R U . . .
C26 C 1.1803(4) 0.2069(4) 0.3193(3) 0.0655(10) Uani 1 1 d . . . . .
H26 H 1.246402 0.132695 0.316958 0.079 Uiso 1 1 calc R U . . .
C27 C 1.1728(4) 0.3065(4) 0.2462(3) 0.0673(11) Uani 1 1 d . . . . .
H27 H 1.235148 0.298622 0.196521 0.081 Uiso 1 1 calc R U . . .
C28 C 1.0749(4) 0.4144(4) 0.2477(3) 0.0588(9) Uani 1 1 d . . . . .
H28 H 1.070417 0.478966 0.198491 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9795(3) 0.4298(3) 0.3233(2) 0.0439(7) Uani 1 1 d . . . . .
C23 C 0.9886(3) 0.3287(3) 0.3982(2) 0.0434(7) Uani 1 1 d . . . . .
C24 C 0.8977(3) 0.3410(3) 0.4749(2) 0.0424(6) Uani 1 1 d . . . . .
C19 C 0.8007(3) 0.4513(3) 0.4767(2) 0.0362(6) Uani 1 1 d . . . . .
C20 C 0.7925(3) 0.5507(3) 0.4013(2) 0.0369(6) Uani 1 1 d . . . . .
C21 C 0.8787(3) 0.5417(3) 0.3255(2) 0.0446(7) Uani 1 1 d . . . . .
H21 H 0.871105 0.607352 0.276964 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6387(3) 0.6034(3) 0.51140(19) 0.0343(6) Uani 1 1 d . . . . .
C3 C 0.1447(3) 0.8831(3) 0.8327(2) 0.0480(7) Uani 1 1 d . . . . .
C15 C 0.5339(3) 0.6847(3) 0.56331(19) 0.0344(6) Uani 1 1 d . . . . .
C17 C 0.4128(3) 0.7286(3) 0.7047(2) 0.0413(6) Uani 1 1 d . . . . .
H17 H 0.390610 0.699034 0.764518 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3856(3) 0.8877(3) 0.5848(2) 0.0420(6) Uani 1 1 d . . . . .
H13 H 0.344971 0.970416 0.560394 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4703(3) 0.8079(3) 0.52869(19) 0.0401(6) Uani 1 1 d . . . . .
H14 H 0.484951 0.836429 0.467663 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6353(3) 1.2269(3) 0.7078(2) 0.0457(7) Uani 1 1 d . . . . .
H5 H 0.619732 1.289009 0.658037 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7649(4) 1.2220(4) 0.7535(3) 0.0571(9) Uani 1 1 d . . . . .
H6 H 0.833329 1.282234 0.733482 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7943(3) 1.1324(4) 0.8261(3) 0.0569(8) Uani 1 1 d . . . . .
H7 H 0.881729 1.131429 0.854654 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6912(3) 1.0409(3) 0.8579(2) 0.0424(6) Uani 1 1 d . . . . .
C9 C 0.5591(3) 1.0476(3) 0.81325(18) 0.0325(5) Uani 1 1 d . . . . .
C4 C 0.5304(3) 1.1399(3) 0.73625(19) 0.0353(6) Uani 1 1 d . . . . .
C10 C 0.4751(3) 0.8742(3) 0.9109(2) 0.0405(6) Uani 1 1 d . . . . .
H10 H 0.402317 0.818404 0.930279 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6048(3) 0.8584(3) 0.9563(2) 0.0459(7) Uani 1 1 d . . . . .
H11 H 0.618203 0.791901 1.003841 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7111(3) 0.9413(3) 0.9303(2) 0.0490(7) Uani 1 1 d . . . . .
H12 H 0.797360 0.932060 0.960532 0.059 Uiso 1 1 calc R U . . .
C1 C 0.1848(3) 1.1462(3) 0.8390(2) 0.0398(6) Uani 1 1 d . . . . .
C2 C 0.1075(3) 1.0519(3) 0.6792(2) 0.0424(7) Uani 1 1 d . . . . .
C29 C 0.5664(12) 0.5264(8) 1.0808(6) 0.215(5) Uani 1 1 d D U . . .
H29 H 0.610579 0.544013 1.135025 0.259 Uiso 1 1 calc R U . . .
C31 C 0.3555(10) 0.5207(10) 0.9928(8) 0.217(5) Uani 1 1 d D U . . .
C30 C 0.4235(12) 0.5464(9) 1.0725(7) 0.211(5) Uani 1 1 d D U . . .
H30 H 0.369980 0.578333 1.121808 0.253 Uiso 1 1 calc R U . . .
C32 C 0.244(3) 0.541(3) 0.9901(16) 0.246(8) Uani 0.5 1 d D U P . .
H32A H 0.209995 0.572393 1.047837 0.369 Uiso 0.5 1 calc R U P . .
H32B H 0.222517 0.609632 0.942403 0.369 Uiso 0.5 1 calc R U P . .
H32C H 0.199923 0.457600 0.977534 0.369 Uiso 0.5 1 calc R U P . .
H1 H 0.661(3) 0.706(3) 0.399(2) 0.037(9) Uiso 1 1 d . . . . .
H24 H 0.905(3) 0.283(3) 0.524(2) 0.036(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.898(3) . ?
Re1 C3 1.900(3) . ?
Re1 C2 1.921(3) . ?
Re1 O4 2.1324(19) . ?
Re1 N4 2.171(2) . ?
Re1 N3 2.214(2) . ?
O4 C4 1.328(4) . ?
O1 C1 1.159(4) . ?
O2 C2 1.139(4) . ?
O3 C3 1.158(4) . ?
N4 C10 1.322(4) . ?
N4 C9 1.375(4) . ?
N3 C13 1.339(4) . ?
N3 C17 1.342(4) . ?
N1 C18 1.367(4) . ?
N1 C20 1.378(4) . ?
N1 H1 0.73(3) . ?
N2 C18 1.315(3) . ?
N2 C19 1.390(4) . ?
C16 C17 1.375(4) . ?
C16 C15 1.386(4) . ?
C16 H16 0.9300 . ?
C25 C26 1.347(5) . ?
C25 C23 1.428(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.405(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(5) . ?
C27 H27 0.9300 . ?
C28 C22 1.421(4) . ?
C28 H28 0.9300 . ?
C22 C21 1.408(4) . ?
C22 C23 1.434(5) . ?
C23 C24 1.404(4) . ?
C24 C19 1.373(4) . ?
C24 H24 0.89(3) . ?
C19 C20 1.428(4) . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C18 C15 1.460(4) . ?
C15 C14 1.386(4) . ?
C17 H17 0.9300 . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C5 C4 1.383(4) . ?
C5 C6 1.400(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.360(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(5) . ?
C7 H7 0.9300 . ?
C8 C12 1.405(4) . ?
C8 C9 1.414(4) . ?
C9 C4 1.423(4) . ?
C10 C11 1.400(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C29 C30 1.358(10) . ?
C29 C31 1.378(11) 2_667 ?
C29 H29 0.9300 . ?
C31 C32 1.06(3) . ?
C31 C30 1.381(11) . ?
C30 H30 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C1 Re1 C3 87.31(14) . . ?
C1 Re1 C2 89.29(13) . . ?
C3 Re1 C2 91.00(14) . . ?
C1 Re1 O4 93.42(11) . . ?
C3 Re1 O4 173.68(11) . . ?
C2 Re1 O4 95.29(11) . . ?
C1 Re1 N4 94.49(11) . . ?
C3 Re1 N4 96.94(12) . . ?
C2 Re1 N4 171.35(10) . . ?
O4 Re1 N4 76.74(8) . . ?
C1 Re1 N3 175.96(10) . . ?
C3 Re1 N3 96.40(12) . . ?
C2 Re1 N3 92.22(11) . . ?
O4 Re1 N3 82.72(8) . . ?
N4 Re1 N3 83.51(9) . . ?
C4 O4 Re1 114.78(16) . . ?
C10 N4 C9 118.6(3) . . ?
C10 N4 Re1 128.4(2) . . ?
C9 N4 Re1 113.00(17) . . ?
C13 N3 C17 116.8(2) . . ?
C13 N3 Re1 119.58(19) . . ?
C17 N3 Re1 122.95(19) . . ?
C18 N1 C20 107.1(2) . . ?
C18 N1 H1 126(3) . . ?
C20 N1 H1 127(3) . . ?
C18 N2 C19 104.8(2) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C26 C25 C23 121.1(4) . . ?
C26 C25 H25 119.4 . . ?
C23 C25 H25 119.4 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C22 121.0(4) . . ?
C27 C28 H28 119.5 . . ?
C22 C28 H28 119.5 . . ?
C21 C22 C28 121.2(3) . . ?
C21 C22 C23 120.4(3) . . ?
C28 C22 C23 118.4(3) . . ?
C24 C23 C25 121.5(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C23 C22 118.2(3) . . ?
C19 C24 C23 118.9(3) . . ?
C19 C24 H24 118.7(19) . . ?
C23 C24 H24 122.3(19) . . ?
C24 C19 N2 130.1(3) . . ?
C24 C19 C20 120.2(3) . . ?
N2 C19 C20 109.8(2) . . ?
C21 C20 N1 132.8(3) . . ?
C21 C20 C19 122.6(3) . . ?
N1 C20 C19 104.6(2) . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N2 C18 N1 113.7(2) . . ?
N2 C18 C15 123.4(2) . . ?
N1 C18 C15 122.7(2) . . ?
O3 C3 Re1 175.4(3) . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C18 120.2(2) . . ?
C14 C15 C18 122.8(2) . . ?
N3 C17 C16 123.1(3) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N3 C13 C14 123.2(3) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C12 C8 C7 124.6(3) . . ?
C12 C8 C9 117.2(3) . . ?
C7 C8 C9 118.2(3) . . ?
N4 C9 C8 121.8(2) . . ?
N4 C9 C4 116.4(2) . . ?
C8 C9 C4 121.8(2) . . ?
O4 C4 C5 123.8(3) . . ?
O4 C4 C9 118.6(2) . . ?
C5 C4 C9 117.6(3) . . ?
N4 C10 C11 122.7(3) . . ?
N4 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C8 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C8 C12 H12 119.9 . . ?
O1 C1 Re1 178.1(3) . . ?
O2 C2 Re1 177.5(3) . . ?
C30 C29 C31 118.5(9) . 2_667 ?
C30 C29 H29 120.8 . . ?
C31 C29 H29 120.8 2_667 . ?
C32 C31 C29 122.1(16) . 2_667 ?
C32 C31 C30 118.2(15) . . ?
C29 C31 C30 119.7(9) 2_667 . ?
C29 C30 C31 121.8(8) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C23 C25 C26 C27 1.0(6) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C22 0.8(6) . . . . ?
C27 C28 C22 C21 179.5(3) . . . . ?
C27 C28 C22 C23 0.0(5) . . . . ?
C26 C25 C23 C24 -179.5(3) . . . . ?
C26 C25 C23 C22 -0.2(5) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C28 C22 C23 C24 179.1(3) . . . . ?
C21 C22 C23 C25 -179.8(3) . . . . ?
C28 C22 C23 C25 -0.2(4) . . . . ?
C25 C23 C24 C19 179.2(3) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C23 C24 C19 N2 -178.4(3) . . . . ?
C23 C24 C19 C20 0.5(4) . . . . ?
C18 N2 C19 C24 179.0(3) . . . . ?
C18 N2 C19 C20 0.0(3) . . . . ?
C18 N1 C20 C21 -178.5(3) . . . . ?
C18 N1 C20 C19 0.8(3) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
N2 C19 C20 C21 178.9(3) . . . . ?
C24 C19 C20 N1 -179.6(3) . . . . ?
N2 C19 C20 N1 -0.5(3) . . . . ?
N1 C20 C21 C22 178.8(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C28 C22 C21 C20 -178.8(3) . . . . ?
C23 C22 C21 C20 0.7(5) . . . . ?
C19 N2 C18 N1 0.6(3) . . . . ?
C19 N2 C18 C15 -175.2(3) . . . . ?
C20 N1 C18 N2 -0.9(3) . . . . ?
C20 N1 C18 C15 174.9(3) . . . . ?
C17 C16 C15 C14 -4.2(4) . . . . ?
C17 C16 C15 C18 172.6(3) . . . . ?
N2 C18 C15 C16 1.6(4) . . . . ?
N1 C18 C15 C16 -173.8(3) . . . . ?
N2 C18 C15 C14 178.2(3) . . . . ?
N1 C18 C15 C14 2.8(4) . . . . ?
C13 N3 C17 C16 4.1(4) . . . . ?
Re1 N3 C17 C16 -166.6(2) . . . . ?
C15 C16 C17 N3 -0.2(5) . . . . ?
C17 N3 C13 C14 -3.6(5) . . . . ?
Re1 N3 C13 C14 167.4(2) . . . . ?
N3 C13 C14 C15 -0.7(5) . . . . ?
C16 C15 C14 C13 4.6(4) . . . . ?
C18 C15 C14 C13 -172.1(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C6 C7 C8 C12 178.0(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C10 N4 C9 C8 -2.1(4) . . . . ?
Re1 N4 C9 C8 177.3(2) . . . . ?
C10 N4 C9 C4 177.7(2) . . . . ?
Re1 N4 C9 C4 -2.9(3) . . . . ?
C12 C8 C9 N4 3.0(4) . . . . ?
C7 C8 C9 N4 -178.1(3) . . . . ?
C12 C8 C9 C4 -176.8(3) . . . . ?
C7 C8 C9 C4 2.2(4) . . . . ?
Re1 O4 C4 C5 -174.0(2) . . . . ?
Re1 O4 C4 C9 7.0(3) . . . . ?
C6 C5 C4 O4 -178.5(3) . . . . ?
C6 C5 C4 C9 0.5(4) . . . . ?
N4 C9 C4 O4 -2.6(4) . . . . ?
C8 C9 C4 O4 177.2(2) . . . . ?
N4 C9 C4 C5 178.3(2) . . . . ?
C8 C9 C4 C5 -1.9(4) . . . . ?
C9 N4 C10 C11 -0.2(4) . . . . ?
Re1 N4 C10 C11 -179.5(2) . . . . ?
N4 C10 C11 C12 1.6(5) . . . . ?
C10 C11 C12 C8 -0.6(5) . . . . ?
C7 C8 C12 C11 179.6(3) . . . . ?
C9 C8 C12 C11 -1.5(4) . . . . ?
C31 C29 C30 C31 0.1(18) 2_667 . . . ?
C32 C31 C30 C29 -179(2) . . . . ?
C29 C31 C30 C29 -0.1(18) 2_667 . . . ?

_refine_diff_density_max         0.814
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.116



####################################################################### 
# 
# 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_MS204_Re-Cl
_database_code_depnum_ccdc_archive 'CCDC 2451108'
loop_
_audit_author_name
_audit_author_address
'Reema Laxmikant Borkar'
;University of Hyderabad
India
;
_audit_update_record             
;
2025-05-14 deposited with the CCDC.	2025-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 Cl2 N4 O4 Re'
_chemical_formula_sum            'C24 H12 Cl2 N4 O4 Re'
_chemical_formula_weight         677.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.5446(8)
_cell_length_b                   12.4925(7)
_cell_length_c                   13.8159(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.226(2)
_cell_angle_gamma                90
_cell_volume                     2284.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.593
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33910
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33910
_reflns_number_gt                30204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+2.6009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33910
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.21184(2) 0.61609(2) 0.33019(2) 0.02233(11) Uani 1 1 d . . . . .
Cl1 Cl 0.65097(15) -0.25700(12) 0.43449(11) 0.0436(4) Uani 1 1 d . . . . .
Cl2 Cl 0.83242(16) -0.12223(13) 0.55528(15) 0.0521(5) Uani 1 1 d . . . . .
O4 O 0.2787(3) 0.6128(3) 0.4841(3) 0.0243(9) Uani 1 1 d . . . . .
N4 N 0.1220(3) 0.4977(3) 0.3879(3) 0.0216(10) Uani 1 1 d . . . . .
N3 N 0.3151(4) 0.4797(4) 0.3281(3) 0.0240(10) Uani 1 1 d . . . . .
O1 O 0.0734(4) 0.8051(3) 0.3492(3) 0.0424(11) Uani 1 1 d . . . . .
N1 N 0.5999(4) 0.2066(4) 0.4406(3) 0.0260(11) Uani 1 1 d . . . . .
O2 O 0.3681(4) 0.7689(4) 0.2750(3) 0.0445(12) Uani 1 1 d . . . . .
O3 O 0.1035(4) 0.5996(4) 0.1119(3) 0.0479(13) Uani 1 1 d . . . . .
N2 N 0.4717(4) 0.1092(3) 0.3543(4) 0.0274(11) Uani 1 1 d . . . . .
C7 C 0.1079(5) 0.4040(4) 0.5391(4) 0.0259(13) Uani 1 1 d . . . . .
C10 C 0.2683(4) 0.5298(4) 0.6382(4) 0.0274(13) Uani 1 1 d . . . . .
H10 H 0.323418 0.570930 0.673249 0.033 Uiso 1 1 calc R U . . .
C1 C 0.1257(5) 0.7330(5) 0.3418(4) 0.0285(13) Uani 1 1 d . . . . .
C9 C 0.2363(4) 0.5433(4) 0.5374(4) 0.0236(12) Uani 1 1 d . . . . .
C8 C 0.1546(4) 0.4801(4) 0.4875(4) 0.0207(11) Uani 1 1 d . . . . .
C12 C 0.1422(5) 0.3928(4) 0.6425(5) 0.0302(14) Uani 1 1 d . . . . .
C11 C 0.2205(5) 0.4563(5) 0.6893(4) 0.0318(14) Uani 1 1 d . . . . .
H11 H 0.243161 0.450042 0.758977 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4790(5) 0.4045(4) 0.3896(4) 0.0258(13) Uani 1 1 d . . . . .
H16 H 0.547536 0.414971 0.421913 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0274(5) 0.3432(5) 0.4817(4) 0.0302(13) Uani 1 1 d . . . . .
H6 H -0.004333 0.288634 0.512101 0.036 Uiso 1 1 calc R U . . .
C5 C -0.0040(5) 0.3634(4) 0.3835(5) 0.0304(14) Uani 1 1 d . . . . .
H5 H -0.058807 0.324159 0.345538 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4129(4) 0.4895(4) 0.3726(4) 0.0263(12) Uani 1 1 d . . . . .
H17 H 0.437769 0.558682 0.393444 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4434(4) 0.3022(4) 0.3585(4) 0.0217(11) Uani 1 1 d . . . . .
C2 C 0.3070(5) 0.7123(5) 0.2945(4) 0.0298(13) Uani 1 1 d . . . . .
C13 C 0.2840(5) 0.3820(4) 0.2932(4) 0.0270(14) Uani 1 1 d . . . . .
H13 H 0.216461 0.374095 0.256952 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3451(5) 0.2933(4) 0.3073(4) 0.0265(13) Uani 1 1 d . . . . .
H14 H 0.319450 0.225864 0.281839 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0441(4) 0.4415(4) 0.3384(4) 0.0262(13) Uani 1 1 d . . . . .
H4 H 0.020457 0.455082 0.269797 0.031 Uiso 1 1 calc R U . . .
C3 C 0.1474(5) 0.6054(4) 0.1945(5) 0.0310(14) Uani 1 1 d . . . . .
C18 C 0.5056(4) 0.2062(4) 0.3825(4) 0.0235(12) Uani 1 1 d . . . . .
C19 C 0.5494(4) 0.0423(4) 0.3954(4) 0.0261(13) Uani 1 1 d . . . . .
C24 C 0.5559(5) -0.0698(5) 0.3909(4) 0.0305(13) Uani 1 1 d . . . . .
H24 H 0.501560 -0.110835 0.354417 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6313(5) 0.1012(4) 0.4503(4) 0.0263(13) Uani 1 1 d . . . . .
C22 C 0.7231(5) -0.0583(5) 0.4944(4) 0.0343(15) Uani 1 1 d . . . . .
C21 C 0.7195(5) 0.0523(5) 0.5010(4) 0.0322(14) Uani 1 1 d . . . . .
H21 H 0.774168 0.092409 0.538056 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6418(6) -0.1178(4) 0.4399(5) 0.0320(15) Uani 1 1 d . . . . .
H1 H 0.634(4) 0.256(4) 0.461(3) 0.012(14) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.897(6) . ?
Re1 C3 1.897(7) . ?
Re1 C2 1.901(7) . ?
Re1 O4 2.128(4) . ?
Re1 N4 2.171(4) . ?
Re1 N3 2.208(5) . ?
Cl1 C23 1.746(5) . ?
Cl2 C22 1.735(6) . ?
O4 C9 1.344(7) . ?
N4 C4 1.329(7) . ?
N4 C8 1.371(6) . ?
N3 C17 1.342(7) . ?
N3 C13 1.348(7) . ?
O1 C1 1.164(7) . ?
N1 C18 1.357(7) . ?
N1 C20 1.381(7) . ?
O2 C2 1.163(7) . ?
O3 C3 1.173(8) . ?
N2 C18 1.326(7) . ?
N2 C19 1.368(7) . ?
C7 C12 1.413(8) . ?
C7 C8 1.416(8) . ?
C7 C6 1.424(9) . ?
C10 C9 1.378(7) . ?
C10 C11 1.398(8) . ?
C9 C8 1.413(8) . ?
C12 C11 1.372(9) . ?
C16 C17 1.377(8) . ?
C16 C15 1.400(7) . ?
C6 C5 1.356(8) . ?
C5 C4 1.391(8) . ?
C15 C14 1.374(8) . ?
C15 C18 1.463(8) . ?
C13 C14 1.372(8) . ?
C19 C24 1.405(8) . ?
C19 C20 1.412(8) . ?
C24 C23 1.355(9) . ?
C20 C21 1.391(8) . ?
C22 C21 1.386(8) . ?
C22 C23 1.407(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
C1 Re1 C3 88.6(2) . . ?
C1 Re1 C2 89.9(3) . . ?
C3 Re1 C2 89.1(3) . . ?
C1 Re1 O4 93.98(19) . . ?
C3 Re1 O4 174.4(2) . . ?
C2 Re1 O4 95.9(2) . . ?
C1 Re1 N4 95.2(2) . . ?
C3 Re1 N4 98.0(2) . . ?
C2 Re1 N4 171.4(2) . . ?
O4 Re1 N4 76.90(15) . . ?
C1 Re1 N3 175.97(19) . . ?
C3 Re1 N3 95.3(2) . . ?
C2 Re1 N3 91.0(2) . . ?
O4 Re1 N3 82.02(15) . . ?
N4 Re1 N3 83.41(17) . . ?
C9 O4 Re1 114.7(3) . . ?
C4 N4 C8 118.9(5) . . ?
C4 N4 Re1 128.1(4) . . ?
C8 N4 Re1 113.0(3) . . ?
C17 N3 C13 116.8(5) . . ?
C17 N3 Re1 119.4(4) . . ?
C13 N3 Re1 123.5(4) . . ?
C18 N1 C20 106.6(5) . . ?
C18 N2 C19 104.4(5) . . ?
C12 C7 C8 119.3(5) . . ?
C12 C7 C6 124.0(6) . . ?
C8 C7 C6 116.7(5) . . ?
C9 C10 C11 120.7(5) . . ?
O1 C1 Re1 179.5(6) . . ?
O4 C9 C10 123.5(5) . . ?
O4 C9 C8 118.4(5) . . ?
C10 C9 C8 118.1(5) . . ?
N4 C8 C9 116.9(5) . . ?
N4 C8 C7 122.0(5) . . ?
C9 C8 C7 121.1(5) . . ?
C11 C12 C7 118.4(6) . . ?
C12 C11 C10 122.4(5) . . ?
C17 C16 C15 118.8(5) . . ?
C5 C6 C7 119.9(6) . . ?
C6 C5 C4 120.1(6) . . ?
N3 C17 C16 123.4(5) . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C18 120.0(5) . . ?
C16 C15 C18 122.2(5) . . ?
O2 C2 Re1 177.4(5) . . ?
N3 C13 C14 123.2(6) . . ?
C13 C14 C15 119.9(5) . . ?
N4 C4 C5 122.4(5) . . ?
O3 C3 Re1 177.0(6) . . ?
N2 C18 N1 113.7(5) . . ?
N2 C18 C15 122.4(5) . . ?
N1 C18 C15 123.8(5) . . ?
N2 C19 C24 129.8(5) . . ?
N2 C19 C20 110.6(5) . . ?
C24 C19 C20 119.6(5) . . ?
C23 C24 C19 118.4(6) . . ?
N1 C20 C21 133.0(6) . . ?
N1 C20 C19 104.7(5) . . ?
C21 C20 C19 122.3(5) . . ?
C21 C22 C23 121.8(6) . . ?
C21 C22 Cl2 117.7(5) . . ?
C23 C22 Cl2 120.5(5) . . ?
C22 C21 C20 116.4(6) . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 Cl1 118.8(5) . . ?
C22 C23 Cl1 119.6(5) . . ?

_refine_diff_density_max         2.047
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.372



