# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1881618'
loop_
_audit_author_name
_audit_author_address
'Bholey Singh'
;University of Delhi
India
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H42 N2 O10 P2 Re2'
_chemical_formula_weight         1385.29

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'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6091(4)
_cell_length_b                   15.1518(5)
_cell_length_c                   15.1092(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.028(4)
_cell_angle_gamma                90
_cell_volume                     3103.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23257
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      29.783

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   0.70675
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    4.002
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41305
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6336
_reflns_number_gt                4117
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²+2.9472P] 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         6336
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.1942
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003

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 -0.29776(3) 0.19418(3) 0.56169(3) 0.0678(2) Uani 1 1 d . . . . .
P1 P -0.3453(2) 0.2185(2) 0.3347(2) 0.0734(9) Uani 1 1 d . . . . .
N1 N -0.3117(5) 0.0535(6) 0.5456(6) 0.063(2) Uani 1 1 d . . . . .
O1 O -0.4504(5) 0.1709(4) 0.5279(6) 0.075(2) Uani 1 1 d . . . . .
O2 O -0.2912(7) 0.1902(5) 0.4196(6) 0.083(2) Uani 1 1 d . . . . .
O3 O -0.3004(12) 0.1916(8) 0.7620(9) 0.141(5) Uani 1 1 d . . . . .
O4 O -0.0727(7) 0.2025(6) 0.5916(9) 0.124(4) Uani 1 1 d . . . . .
O5 O -0.3123(6) 0.3967(6) 0.5782(8) 0.122(4) Uani 1 1 d . . . . .
C1 C -0.3007(12) 0.1901(9) 0.6909(13) 0.096(5) Uani 1 1 d . . . . .
C2 C -0.1562(11) 0.2008(7) 0.5816(11) 0.088(4) Uani 1 1 d . . . . .
C3 C -0.3060(9) 0.3210(10) 0.5712(9) 0.089(4) Uani 1 1 d . . . . .
C4 C -0.4781(7) 0.0899(6) 0.5136(7) 0.059(3) Uani 1 1 d . . . . .
C5 C -0.4003(7) 0.0217(6) 0.5247(7) 0.060(3) Uani 1 1 d . . . . .
C7 C -0.2299(7) -0.0070(7) 0.5552(8) 0.065(3) Uani 1 1 d . . . . .
C8 C -0.1796(10) -0.0218(12) 0.4777(11) 0.116(6) Uani 1 1 d . . . . .
C9 C -0.0979(11) -0.0774(14) 0.4896(16) 0.150(8) Uani 1 1 d . . . . .
H9 H -0.061276 -0.088133 0.441571 0.180 Uiso 1 1 calc R U . . .
C10 C -0.0693(11) -0.1171(12) 0.5695(16) 0.124(6) Uani 1 1 d . . . . .
H10 H -0.013288 -0.152374 0.576298 0.149 Uiso 1 1 calc R U . . .
C11 C -0.1222(16) -0.1039(17) 0.6341(15) 0.188(11) Uani 1 1 d . . . . .
H11 H -0.108147 -0.135905 0.686226 0.225 Uiso 1 1 calc R U . . .
C12 C -0.2016(14) -0.0424(15) 0.6297(13) 0.167(9) Uani 1 1 d . . . . .
H12 H -0.232355 -0.028223 0.680374 0.200 Uiso 1 1 calc R U . . .
C13 C -0.4344(9) 0.1396(9) 0.2941(8) 0.078(3) Uani 1 1 d . . . . .
C14 C -0.4101(12) 0.0537(10) 0.2989(9) 0.096(4) Uani 1 1 d . . . . .
H14 H -0.347611 0.036896 0.322817 0.116 Uiso 1 1 calc R U . . .
C15 C -0.4775(17) -0.0095(12) 0.2683(12) 0.130(6) Uani 1 1 d . . . . .
H15 H -0.461798 -0.069120 0.272939 0.156 Uiso 1 1 calc R U . . .
C16 C -0.5673(18) 0.0167(17) 0.2312(11) 0.143(8) Uani 1 1 d . . . . .
H16 H -0.612631 -0.025550 0.209371 0.171 Uiso 1 1 calc R U . . .
C17 C -0.5923(17) 0.1041(17) 0.2255(14) 0.164(9) Uani 1 1 d . . . . .
H17 H -0.654022 0.120789 0.199587 0.197 Uiso 1 1 calc R U . . .
C18 C -0.5262(14) 0.1672(12) 0.2580(12) 0.123(6) Uani 1 1 d . . . . .
H18 H -0.542657 0.226770 0.255714 0.147 Uiso 1 1 calc R U . . .
C19 C -0.2579(10) 0.2252(8) 0.2535(10) 0.078(3) Uani 1 1 d . . . . .
C20 C -0.2849(14) 0.2263(14) 0.1675(13) 0.137(6) Uani 1 1 d . . . . .
H20 H -0.351410 0.223513 0.147512 0.164 Uiso 1 1 calc R U . . .
C21 C -0.210(2) 0.2321(14) 0.1029(13) 0.153(8) Uani 1 1 d . . . . .
H21 H -0.228486 0.233563 0.042191 0.184 Uiso 1 1 calc R U . . .
C22 C -0.113(2) 0.2351(14) 0.134(2) 0.162(11) Uani 1 1 d . . . . .
H22 H -0.064435 0.238374 0.094962 0.194 Uiso 1 1 calc R U . . .
C23 C -0.0903(16) 0.2333(13) 0.2182(18) 0.156(10) Uani 1 1 d . . . . .
H23 H -0.023876 0.234784 0.238890 0.187 Uiso 1 1 calc R U . . .
C24 C -0.1593(13) 0.2293(9) 0.2792(12) 0.110(5) Uani 1 1 d . . . . .
H24 H -0.138322 0.229429 0.339417 0.132 Uiso 1 1 calc R U . . .
C25 C -0.4033(10) 0.3245(8) 0.3371(9) 0.083(4) Uani 1 1 d . . . . .
C26 C -0.3590(13) 0.3962(10) 0.3025(12) 0.128(6) Uani 1 1 d . . . . .
H26 H -0.300595 0.389373 0.275442 0.154 Uiso 1 1 calc R U . . .
C27 C -0.4026(18) 0.4813(12) 0.3080(16) 0.173(9) Uani 1 1 d . . . . .
H27 H -0.377693 0.529114 0.278481 0.208 Uiso 1 1 calc R U . . .
C28 C -0.481(2) 0.4919(15) 0.357(3) 0.29(2) Uani 1 1 d . . . . .
H28 H -0.507236 0.548139 0.363332 0.342 Uiso 1 1 calc R U . . .
C29 C -0.5232(14) 0.4225(12) 0.3967(15) 0.151(8) Uani 1 1 d . . . . .
H29 H -0.576493 0.430517 0.430423 0.181 Uiso 1 1 calc R U . . .
C30 C -0.4823(11) 0.3361(10) 0.3848(12) 0.116(6) Uani 1 1 d . . . . .
H30 H -0.510417 0.287459 0.410242 0.139 Uiso 1 1 calc R U . . .
C6 C -0.5736(7) 0.0681(6) 0.4894(7) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.621551 0.111871 0.482223 0.071 Uiso 1 1 calc R U . . .
H8 H -0.209(7) -0.006(7) 0.419(7) 0.071 Uiso 1 1 d . 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 C2 1.926(15) . ?
RE1 C3 1.931(15) . ?
RE1 C1 1.96(2) . ?
RE1 O1 2.124(7) . ?
RE1 N1 2.152(9) . ?
RE1 O2 2.157(9) . ?
P1 O2 1.485(10) . ?
P1 C13 1.774(13) . ?
P1 C19 1.785(13) . ?
P1 C25 1.791(12) . ?
N1 C5 1.311(11) . ?
N1 C7 1.439(12) . ?
O1 C4 1.296(11) . ?
O3 C1 1.074(19) . ?
O4 C2 1.133(16) . ?
O5 C3 1.156(16) . ?
C4 C6 1.360(13) . ?
C4 C5 1.478(12) . ?
C5 C6 1.419(13) 3_456 ?
C7 C12 1.275(19) . ?
C7 C8 1.425(18) . ?
C8 C9 1.39(2) . ?
C8 H8 0.97(9) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.28(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.344(18) . ?
C13 C18 1.38(2) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.32(2) . ?
C19 C24 1.366(19) . ?
C20 C21 1.47(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.36(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.28(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.357(18) . ?
C25 C26 1.368(18) . ?
C26 C27 1.43(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.36(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.44(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C6 C5 1.419(13) 3_456 ?
C6 H6 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
C2 RE1 C3 90.0(5) . . ?
C2 RE1 C1 87.3(7) . . ?
C3 RE1 C1 87.2(6) . . ?
C2 RE1 O1 171.7(4) . . ?
C3 RE1 O1 97.0(4) . . ?
C1 RE1 O1 97.5(5) . . ?
C2 RE1 N1 98.4(4) . . ?
C3 RE1 N1 171.5(4) . . ?
C1 RE1 N1 94.1(5) . . ?
O1 RE1 N1 74.6(3) . . ?
C2 RE1 O2 91.6(5) . . ?
C3 RE1 O2 96.3(5) . . ?
C1 RE1 O2 176.4(5) . . ?
O1 RE1 O2 83.2(3) . . ?
N1 RE1 O2 82.6(3) . . ?
O2 P1 C13 112.1(6) . . ?
O2 P1 C19 107.5(6) . . ?
C13 P1 C19 106.1(6) . . ?
O2 P1 C25 115.3(6) . . ?
C13 P1 C25 108.8(7) . . ?
C19 P1 C25 106.5(6) . . ?
C5 N1 C7 118.5(9) . . ?
C5 N1 RE1 117.4(6) . . ?
C7 N1 RE1 124.1(6) . . ?
C4 O1 RE1 117.5(6) . . ?
P1 O2 RE1 142.2(5) . . ?
O3 C1 RE1 176.7(14) . . ?
O4 C2 RE1 177.9(11) . . ?
O5 C3 RE1 178.6(13) . . ?
O1 C4 C6 122.2(8) . . ?
O1 C4 C5 116.6(9) . . ?
C6 C4 C5 121.3(9) . . ?
N1 C5 C6 126.9(9) . 3_456 ?
N1 C5 C4 113.9(9) . . ?
C6 C5 C4 119.1(9) 3_456 . ?
C12 C7 C8 122.0(13) . . ?
C12 C7 N1 121.8(12) . . ?
C8 C7 N1 116.1(11) . . ?
C9 C8 C7 115.1(16) . . ?
C9 C8 H8 122(7) . . ?
C7 C8 H8 122(6) . . ?
C10 C9 C8 122.6(17) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 117.9(15) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 122.8(18) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C7 C12 C11 119.1(17) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C18 121.6(14) . . ?
C14 C13 P1 118.4(11) . . ?
C18 C13 P1 120.0(11) . . ?
C13 C14 C15 120.1(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 118.9(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.3(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 118.1(19) . . ?
C17 C18 H18 120.9 . . ?
C13 C18 H18 120.9 . . ?
C20 C19 C24 117.4(15) . . ?
C20 C19 P1 122.3(12) . . ?
C24 C19 P1 120.3(13) . . ?
C19 C20 C21 120.3(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 123(2) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C19 C24 C23 121.7(19) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C30 C25 C26 119.8(13) . . ?
C30 C25 P1 119.8(11) . . ?
C26 C25 P1 119.6(11) . . ?
C25 C26 C27 119.7(16) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.3(18) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 121.8(19) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 117.8(17) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C25 C30 C29 121.2(15) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C4 C6 C5 119.6(9) . 3_456 ?
C4 C6 H6 120.2 . . ?
C5 C6 H6 120.2 3_456 . ?

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
C13 P1 O2 RE1 -87.8(9) . . . . ?
C19 P1 O2 RE1 156.0(8) . . . . ?
C25 P1 O2 RE1 37.4(11) . . . . ?
RE1 O1 C4 C6 -178.4(8) . . . . ?
RE1 O1 C4 C5 1.5(13) . . . . ?
C7 N1 C5 C6 0.6(16) . . . 3_456 ?
RE1 N1 C5 C6 179.7(9) . . . 3_456 ?
C7 N1 C5 C4 -178.0(9) . . . . ?
RE1 N1 C5 C4 1.1(12) . . . . ?
O1 C4 C5 N1 -1.7(14) . . . . ?
C6 C4 C5 N1 178.1(10) . . . . ?
O1 C4 C5 C6 179.6(10) . . . 3_456 ?
C6 C4 C5 C6 -0.6(17) . . . 3_456 ?
C5 N1 C7 C12 -90.6(18) . . . . ?
RE1 N1 C7 C12 90.4(17) . . . . ?
C5 N1 C7 C8 92.3(14) . . . . ?
RE1 N1 C7 C8 -86.7(13) . . . . ?
C12 C7 C8 C9 0(3) . . . . ?
N1 C7 C8 C9 177.1(14) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C9 C10 C11 C12 -8(4) . . . . ?
C8 C7 C12 C11 -5(3) . . . . ?
N1 C7 C12 C11 178.0(17) . . . . ?
C10 C11 C12 C7 9(4) . . . . ?
O2 P1 C13 C14 -41.9(12) . . . . ?
C19 P1 C13 C14 75.2(12) . . . . ?
C25 P1 C13 C14 -170.6(11) . . . . ?
O2 P1 C13 C18 138.7(12) . . . . ?
C19 P1 C13 C18 -104.3(13) . . . . ?
C25 P1 C13 C18 9.9(14) . . . . ?
C18 C13 C14 C15 -1(2) . . . . ?
P1 C13 C14 C15 179.7(11) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 1(3) . . . . ?
C14 C13 C18 C17 -1(3) . . . . ?
P1 C13 C18 C17 178.6(15) . . . . ?
O2 P1 C19 C20 162.3(14) . . . . ?
C13 P1 C19 C20 42.1(16) . . . . ?
C25 P1 C19 C20 -73.6(15) . . . . ?
O2 P1 C19 C24 -17.7(12) . . . . ?
C13 P1 C19 C24 -137.8(11) . . . . ?
C25 P1 C19 C24 106.4(12) . . . . ?
C24 C19 C20 C21 0(3) . . . . ?
P1 C19 C20 C21 179.9(14) . . . . ?
C19 C20 C21 C22 1(3) . . . . ?
C20 C21 C22 C23 0(3) . . . . ?
C21 C22 C23 C24 -1(4) . . . . ?
C20 C19 C24 C23 -1(2) . . . . ?
P1 C19 C24 C23 179.1(13) . . . . ?
C22 C23 C24 C19 1(3) . . . . ?
O2 P1 C25 C30 -69.2(15) . . . . ?
C13 P1 C25 C30 57.7(15) . . . . ?
C19 P1 C25 C30 171.7(14) . . . . ?
O2 P1 C25 C26 100.7(14) . . . . ?
C13 P1 C25 C26 -132.3(14) . . . . ?
C19 P1 C25 C26 -18.4(16) . . . . ?
C30 C25 C26 C27 -7(3) . . . . ?
P1 C25 C26 C27 -177.1(16) . . . . ?
C25 C26 C27 C28 8(4) . . . . ?
C26 C27 C28 C29 -4(5) . . . . ?
C27 C28 C29 C30 -1(5) . . . . ?
C26 C25 C30 C29 3(3) . . . . ?
P1 C25 C30 C29 172.5(15) . . . . ?
C28 C29 C30 C25 1(4) . . . . ?
O1 C4 C6 C5 -179.6(10) . . . 3_456 ?
C5 C4 C6 C5 0.6(17) . . . 3_456 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30 O1 0.93 2.59 3.312(18) 135.2 .
C30 H30 O1 0.93 2.59 3.312(18) 135.2 .

_refine_diff_density_max         2.355
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.177


# start Validation Reply Form
_vrf_PLAT601_shelx               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        236 Ang**3
RESPONSE: The highest peak in the final difference map is just 1.039 e/A3 and no model for any solvent could be found
;
# 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_dp6-42
_database_code_depnum_ccdc_archive 'CCDC 1883929'
loop_
_audit_author_name
_audit_author_address
'Bholey Singh'
;University of Delhi
India
;
_audit_update_record             
;
2018-12-08 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_date             2018-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H27 N O5 P Re'
_chemical_formula_sum            'C33 H27 N O5 P Re'
_chemical_formula_weight         734.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H15 N2 O10 P2 Re2'
_chemical_oxdiff_usercomment     '24 JUNE 2015'
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'
P P 0.1023 0.0942 '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                   10.1180(6)
_cell_length_b                   10.6093(6)
_cell_length_c                   15.8454(7)
_cell_angle_alpha                102.943(4)
_cell_angle_beta                 101.642(4)
_cell_angle_gamma                106.626(5)
_cell_volume                     1522.66(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5740
_cell_measurement_theta_min      3.6030
_shelx_estimated_absorpt_T_max   1.0000
_shelx_estimated_absorpt_T_min   0.2137
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.2314
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.836
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   54.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   24.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.0952  -99.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   81.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   77.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   89.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  -23.00   62.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -99.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   78.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921   57.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -38.00   29.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3921  -57.0000    0.0000 67
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0120566000
_diffrn_orient_matrix_UB_12      -0.0206119000
_diffrn_orient_matrix_UB_13      -0.0474993000
_diffrn_orient_matrix_UB_21      -0.0287312000
_diffrn_orient_matrix_UB_22      0.0529391000
_diffrn_orient_matrix_UB_23      -0.0032909000
_diffrn_orient_matrix_UB_31      0.0696698000
_diffrn_orient_matrix_UB_32      0.0460771000
_diffrn_orient_matrix_UB_33      0.0053679000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5061
_reflns_number_total             5780
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.002
_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)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.74615(2) 0.81544(2) 0.72679(2) 0.03642(7) Uani 1 1 d . . . . .
P002 P 0.63687(11) 0.57840(11) 0.83808(7) 0.0391(3) Uani 1 1 d . . . . .
O1 O 0.7001(3) 0.6277(3) 0.76801(19) 0.0454(7) Uani 1 1 d . . . . .
O2 O 0.5302(3) 0.7064(3) 0.64771(17) 0.0403(7) Uani 1 1 d . . . . .
O3 O 0.6805(4) 0.9986(3) 0.8804(2) 0.0747(11) Uani 1 1 d . . . . .
O4 O 1.0661(3) 0.9333(4) 0.8296(3) 0.0756(11) Uani 1 1 d . . . . .
O5 O 0.8089(5) 1.0767(4) 0.6689(3) 0.0853(12) Uani 1 1 d . . . . .
N1 N 0.2400(3) 0.3165(3) 0.3940(2) 0.0335(7) Uani 1 1 d . . . . .
C1 C 0.1102(4) 0.2962(4) 0.4212(2) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.0933(4) 0.2263(4) 0.4853(3) 0.0410(10) Uani 1 1 d . . . . .
C3 C -0.0388(5) 0.1963(4) 0.5050(3) 0.0478(11) Uani 1 1 d . . . . .
H3 H -0.051928 0.150989 0.548187 0.057 Uiso 1 1 calc R . . . .
C4 C -0.2943(5) 0.1900(5) 0.4838(3) 0.0605(13) Uani 1 1 d . . . . .
H4A H -0.359088 0.222238 0.448748 0.091 Uiso 1 1 calc R . . . .
H4B H -0.334081 0.091434 0.468844 0.091 Uiso 1 1 calc R . . . .
H4C H -0.280517 0.230623 0.546907 0.091 Uiso 1 1 calc R . . . .
C5 C -0.1499(4) 0.2309(4) 0.4629(3) 0.0424(10) Uani 1 1 d . . . . .
C6 C -0.1258(4) 0.3054(4) 0.4031(3) 0.0393(10) Uani 1 1 d . . . . .
H6 H -0.198944 0.332852 0.376298 0.047 Uiso 1 1 calc R . . . .
C7 C 0.0035(4) 0.3411(4) 0.3814(3) 0.0360(9) Uani 1 1 d . . . . .
C8 C 0.0324(4) 0.4305(5) 0.3210(3) 0.0488(11) Uani 1 1 d . . . . .
H8A H 0.127087 0.443245 0.314236 0.073 Uiso 1 1 calc R . . . .
H8B H -0.037454 0.386898 0.262825 0.073 Uiso 1 1 calc R . . . .
H8C H 0.025925 0.518557 0.347306 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2098(5) 0.1851(5) 0.5340(3) 0.0582(13) Uani 1 1 d . . . . .
H9A H 0.175591 0.138375 0.574900 0.087 Uiso 1 1 calc R . . . .
H9B H 0.235922 0.124567 0.490896 0.087 Uiso 1 1 calc R . . . .
H9C H 0.292438 0.265892 0.567302 0.087 Uiso 1 1 calc R . . . .
C10 C 0.3765(4) 0.5098(4) 0.5289(3) 0.0385(10) Uani 1 1 d . . . . .
C11 C 0.3611(4) 0.4088(4) 0.4491(3) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.5087(4) 0.6021(4) 0.5786(2) 0.0354(9) Uani 1 1 d . . . . .
C13 C 0.7047(4) 0.9259(4) 0.8244(3) 0.0467(11) Uani 1 1 d . . . . .
C14 C 0.9447(5) 0.8889(5) 0.7923(3) 0.0496(11) Uani 1 1 d . . . . .
C15 C 0.7824(5) 0.9737(5) 0.6875(3) 0.0540(12) Uani 1 1 d . . . . .
C16 C 0.7749(4) 0.5985(4) 0.9362(3) 0.0462(11) Uani 1 1 d . . . . .
C17 C 0.7594(5) 0.5093(6) 0.9870(3) 0.0665(15) Uani 1 1 d . . . . .
H17 H 0.677514 0.430542 0.967759 0.080 Uiso 1 1 calc R . . . .
C18 C 0.8626(6) 0.5339(7) 1.0661(4) 0.0831(18) Uani 1 1 d . . . . .
H18 H 0.849067 0.472272 1.099744 0.100 Uiso 1 1 calc R . . . .
C19 C 0.9823(7) 0.6458(8) 1.0948(4) 0.0898(19) Uani 1 1 d . . . . .
H19 H 1.051943 0.661883 1.148145 0.108 Uiso 1 1 calc R . . . .
C20 C 1.0010(7) 0.7350(7) 1.0457(5) 0.117(3) Uani 1 1 d . . . . .
H20 H 1.083757 0.812979 1.065778 0.140 Uiso 1 1 calc R . . . .
C21 C 0.5259(4) 0.6706(4) 0.8770(3) 0.0403(10) Uani 1 1 d . . . . .
C22 C 0.5311(4) 0.3980(4) 0.7935(3) 0.0423(10) Uani 1 1 d . . . . .
C23 C 0.5504(5) 0.7375(4) 0.9677(3) 0.0508(12) Uani 1 1 d . . . . .
H23 H 0.623393 0.731019 1.010854 0.061 Uiso 1 1 calc R . . . .
C24 C 0.4160(4) 0.6816(5) 0.8148(3) 0.0486(11) Uani 1 1 d . . . . .
H24 H 0.396434 0.635678 0.753909 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3349(5) 0.7591(5) 0.8411(3) 0.0543(12) Uani 1 1 d . . . . .
H25 H 0.263173 0.767477 0.798011 0.065 Uiso 1 1 calc R . . . .
C26 C 0.3604(5) 0.8241(5) 0.9313(3) 0.0582(13) Uani 1 1 d . . . . .
H26 H 0.304565 0.875079 0.949411 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4679(6) 0.8136(5) 0.9944(3) 0.0584(13) Uani 1 1 d . . . . .
H27 H 0.485364 0.857877 1.055391 0.070 Uiso 1 1 calc R . . . .
C28 C 0.4035(5) 0.3441(5) 0.8128(3) 0.0585(13) Uani 1 1 d . . . . .
H28 H 0.367324 0.402260 0.846799 0.070 Uiso 1 1 calc R . . . .
C29 C 0.5816(5) 0.3102(5) 0.7422(4) 0.0686(15) Uani 1 1 d . . . . .
H29 H 0.666768 0.345457 0.728038 0.082 Uiso 1 1 calc R . . . .
C30 C 0.8985(6) 0.7121(6) 0.9659(4) 0.089(2) Uani 1 1 d . . . . .
H30 H 0.913610 0.773795 0.932383 0.107 Uiso 1 1 calc R . . . .
C31 C 0.3291(6) 0.2028(5) 0.7816(3) 0.0764(17) Uani 1 1 d . . . . .
H31 H 0.242932 0.166673 0.794513 0.092 Uiso 1 1 calc R . . . .
C32 C 0.3818(7) 0.1170(5) 0.7322(4) 0.0786(18) Uani 1 1 d . . . . .
H32 H 0.332664 0.022348 0.712434 0.094 Uiso 1 1 calc R . . . .
C33 C 0.5068(6) 0.1701(6) 0.7117(4) 0.0818(18) Uani 1 1 d . . . . .
H33 H 0.541690 0.111575 0.676898 0.098 Uiso 1 1 calc R . . . .
H10 H 0.295(4) 0.517(3) 0.546(2) 0.028(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
Re01 O1 2.187(3) . ?
Re01 O2 2.117(3) . ?
Re01 N1 2.159(3) 2_666 ?
Re01 C13 1.916(4) . ?
Re01 C14 1.902(5) . ?
Re01 C15 1.884(5) . ?
P002 O1 1.507(3) . ?
P002 C16 1.793(5) . ?
P002 C21 1.799(4) . ?
P002 C22 1.795(4) . ?
O2 C12 1.302(4) . ?
O3 C13 1.154(5) . ?
O4 C14 1.154(5) . ?
O5 C15 1.166(5) . ?
N1 C1 1.438(4) . ?
N1 C11 1.312(5) . ?
C1 C2 1.396(5) . ?
C1 C7 1.393(5) . ?
C2 C3 1.397(5) . ?
C2 C9 1.502(6) . ?
C3 H3 0.9300 . ?
C3 C5 1.374(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.526(5) . ?
C5 C6 1.378(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.411(5) . ?
C10 C12 1.360(5) . ?
C10 H10 0.93(3) . ?
C11 C12 1.496(5) 2_666 ?
C16 C17 1.370(6) . ?
C16 C30 1.373(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.341(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.350(8) . ?
C20 H20 0.9300 . ?
C20 C30 1.387(8) . ?
C21 C23 1.388(5) . ?
C21 C24 1.380(6) . ?
C22 C28 1.380(6) . ?
C22 C29 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C27 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.370(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C31 1.389(6) . ?
C29 H29 0.9300 . ?
C29 C33 1.379(7) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.361(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(7) . ?
C33 H33 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
O2 Re01 O1 78.99(11) . . ?
O2 Re01 N1 74.96(10) . 2_666 ?
N1 Re01 O1 83.71(11) 2_666 . ?
C13 Re01 O1 96.75(15) . . ?
C13 Re01 O2 96.78(14) . . ?
C13 Re01 N1 171.51(15) . 2_666 ?
C14 Re01 O1 95.27(16) . . ?
C14 Re01 O2 171.73(15) . . ?
C14 Re01 N1 98.64(15) . 2_666 ?
C14 Re01 C13 89.77(18) . . ?
C15 Re01 O1 178.16(15) . . ?
C15 Re01 O2 99.58(17) . . ?
C15 Re01 N1 94.81(16) . 2_666 ?
C15 Re01 C13 84.54(18) . . ?
C15 Re01 C14 86.0(2) . . ?
O1 P002 C16 111.39(19) . . ?
O1 P002 C21 113.08(18) . . ?
O1 P002 C22 110.15(18) . . ?
C16 P002 C21 106.5(2) . . ?
C16 P002 C22 106.9(2) . . ?
C22 P002 C21 108.57(19) . . ?
P002 O1 Re01 136.51(17) . . ?
C12 O2 Re01 116.5(2) . . ?
C1 N1 Re01 123.2(2) . 2_666 ?
C11 N1 Re01 116.8(2) . 2_666 ?
C11 N1 C1 119.5(3) . . ?
C2 C1 N1 117.8(3) . . ?
C7 C1 N1 120.2(3) . . ?
C7 C1 C2 121.9(3) . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 C9 123.2(3) . . ?
C3 C2 C9 119.6(4) . . ?
C2 C3 H3 118.7 . . ?
C5 C3 C2 122.6(4) . . ?
C5 C3 H3 118.7 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C3 C5 C4 120.5(4) . . ?
C3 C5 C6 118.0(4) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.5(4) . . ?
C7 C6 H6 118.7 . . ?
C1 C7 C8 120.3(3) . . ?
C6 C7 C1 117.5(4) . . ?
C6 C7 C8 122.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 120(2) . . ?
C12 C10 C11 120.2(3) . . ?
C12 C10 H10 120(2) . . ?
N1 C11 C10 126.4(3) . . ?
N1 C11 C12 113.5(3) . 2_666 ?
C10 C11 C12 120.1(3) . 2_666 ?
O2 C12 C10 123.9(3) . . ?
O2 C12 C11 116.4(3) . 2_666 ?
C10 C12 C11 119.6(3) . 2_666 ?
O3 C13 Re01 175.8(4) . . ?
O4 C14 Re01 178.0(4) . . ?
O5 C15 Re01 175.6(4) . . ?
C17 C16 P002 122.8(3) . . ?
C17 C16 C30 117.6(5) . . ?
C30 C16 P002 119.5(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C30 121.0(6) . . ?
C30 C20 H20 119.5 . . ?
C23 C21 P002 122.5(4) . . ?
C24 C21 P002 119.4(3) . . ?
C24 C21 C23 118.0(4) . . ?
C28 C22 P002 121.7(3) . . ?
C29 C22 P002 119.3(3) . . ?
C29 C22 C28 119.0(4) . . ?
C21 C23 H23 119.6 . . ?
C27 C23 C21 120.8(5) . . ?
C27 C23 H23 119.6 . . ?
C21 C24 H24 119.3 . . ?
C25 C24 C21 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C23 C27 H27 120.0 . . ?
C26 C27 C23 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C28 H28 120.0 . . ?
C22 C28 C31 120.0(5) . . ?
C31 C28 H28 120.0 . . ?
C22 C29 H29 119.8 . . ?
C22 C29 C33 120.5(5) . . ?
C33 C29 H29 119.8 . . ?
C16 C30 C20 120.2(5) . . ?
C16 C30 H30 119.9 . . ?
C20 C30 H30 119.9 . . ?
C28 C31 H31 119.9 . . ?
C32 C31 C28 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C29 C33 H33 119.8 . . ?
C32 C33 C29 120.3(5) . . ?
C32 C33 H33 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
