# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 2057437'
loop_
_audit_author_name
_audit_author_address
'Gertruida J. S. Venter'
;University of the Free State
South Africa
;

_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_date             2020-05-18T21:24:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C42 H34 N4 O8 Re2, 2(C3 H6 O)'
_chemical_formula_sum            'C48 H46 N4 O10 Re2'
_chemical_formula_weight         1211.31

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9279(12)
_cell_length_b                   9.0455(13)
_cell_length_c                   17.152(3)
_cell_angle_alpha                78.981(5)
_cell_angle_beta                 89.505(5)
_cell_angle_gamma                75.427(5)
_cell_volume                     1167.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      28.15
_cell_measurement_temperature    100(2)
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    5.241
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_special_details           
;
The intensity data was collected on a Bruker X8 ApexII 4K Kappa CCD
diffractometer using an exposure time of 10 seconds/frame. A total of 1800
frames was collected with a frame width of 0.5° covering up to θ = 28.00°
with 97.9% completeness accomplished.
;
_exptl_absorpt_correction_T_min  0.057
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 ApexII 4K Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            23942
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_theta_min         4.592
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             5614
_reflns_number_gt                5103
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0397
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.022
_refine_ls_number_reflns         5614
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+0.4585P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.64203(2) 0.94462(2) 0.58216(2) 0.02343(4) Uani d 1 . . Re
O1 1.0332(3) 0.7990(3) 0.61055(16) 0.0604(7) Uani d 1 . . O
O2 0.6089(3) 0.9286(3) 0.76105(13) 0.0631(7) Uani d 1 . . O
O3 0.7224(3) 1.2602(2) 0.57681(15) 0.0571(6) Uani d 1 . . O
O4 0.6325(2) 0.96626(17) 0.45522(10) 0.0237(4) Uani d 1 . . O
N1 0.5884(3) 0.7222(2) 0.57471(12) 0.0247(4) Uani d 1 . . N
N2 0.3641(4) 0.2749(3) 0.82730(16) 0.0498(7) Uani d 1 . . N
C1 0.8857(4) 0.8534(3) 0.60059(17) 0.0342(6) Uani d 1 . . C
C2 0.6215(4) 0.9315(3) 0.69343(18) 0.0382(7) Uani d 1 . . C
C3 0.6899(3) 1.1428(3) 0.57820(16) 0.0329(6) Uani d 1 . . C
C11 0.6537(3) 0.6430(3) 0.52196(15) 0.0278(6) Uani d 1 . . C
H11 0.637487 0.540907 0.528188 0.033 Uiso calc 1 . . H
C12 0.7494(3) 0.6934(3) 0.45406(15) 0.0246(5) Uani d 1 . . C
C13 0.8478(3) 0.5813(3) 0.41376(16) 0.0323(6) Uani d 1 . . C
H13 0.857146 0.474072 0.434148 0.039 Uiso calc 1 . . H
C14 0.9311(3) 0.6231(3) 0.34547(16) 0.0345(6) Uani d 1 . . C
H14 0.997632 0.54511 0.319573 0.041 Uiso calc 1 . . H
C15 0.9179(3) 0.7791(3) 0.31435(16) 0.0323(6) Uani d 1 . . C
C16 0.8186(3) 0.8919(3) 0.35266(15) 0.0293(6) Uani d 1 . . C
H16 0.808296 0.998869 0.331277 0.035 Uiso calc 1 . . H
C17 0.7342(3) 0.8507(3) 0.42164(15) 0.0241(5) Uani d 1 . . C
C18 1.0105(4) 0.8287(4) 0.24051(18) 0.0473(8) Uani d 1 . . C
H18A 1.072846 0.73644 0.220354 0.071 Uiso calc 1 . . H
H18B 1.093856 0.88507 0.253362 0.071 Uiso calc 1 . . H
H18C 0.924845 0.896849 0.199853 0.071 Uiso calc 1 . . H
C19 0.4780(3) 0.6507(3) 0.63287(16) 0.0312(6) Uani d 1 . . C
H19A 0.426241 0.581288 0.607987 0.037 Uiso calc 1 . . H
H19B 0.381237 0.734026 0.64615 0.037 Uiso calc 1 . . H
C20 0.5782(4) 0.5575(3) 0.70913(17) 0.0376(6) Uani d 1 . . C
H20A 0.683052 0.481934 0.695871 0.045 Uiso calc 1 . . H
H20B 0.617323 0.628755 0.737897 0.045 Uiso calc 1 . . H
C21 0.4672(4) 0.4716(3) 0.76190(16) 0.0360(6) Uani d 1 . . C
C22 0.4912(4) 0.3150(4) 0.77875(18) 0.0452(7) Uani d 1 . . C
H22 0.583103 0.242753 0.759687 0.054 Uiso calc 1 . . H
C23 0.2536(4) 0.4076(4) 0.84178(17) 0.0437(7) Uani d 1 . . C
C24 0.3133(4) 0.5351(3) 0.80117(16) 0.0383(7) Uani d 1 . . C
C25 0.2186(5) 0.6862(4) 0.80602(19) 0.0551(9) Uani d 1 . . C
H25 0.256083 0.774176 0.779964 0.066 Uiso calc 1 . . H
C26 0.0703(5) 0.7046(5) 0.8492(2) 0.0769(12) Uani d 1 . . C
H26 0.004184 0.806689 0.852054 0.092 Uiso calc 1 . . H
C27 0.0150(5) 0.5766(6) 0.8890(2) 0.0800(13) Uani d 1 . . C
H27 -0.087756 0.593588 0.91846 0.096 Uiso calc 1 . . H
C28 0.1049(5) 0.4272(5) 0.8865(2) 0.0627(10) Uani d 1 . . C
H28 0.06744 0.340411 0.91418 0.075 Uiso calc 1 . . H
C02 0.3465(6) -0.1315(6) 0.9681(2) 0.0747(12) Uani d 1 . . C
C03 0.5128(7) -0.2373(7) 0.9519(3) 0.1171(19) Uani d 1 . . C
H03A 0.592285 -0.264689 0.998796 0.176 Uiso calc 1 . . H
H03B 0.566028 -0.1851 0.906527 0.176 Uiso calc 1 . . H
H03C 0.49008 -0.332122 0.939552 0.176 Uiso calc 1 . . H
O01 0.2982(5) -0.0038(4) 0.9297(2) 0.1022(11) Uani d 1 . . O
C01A 0.238(5) -0.178(7) 1.040(3) 0.183(17) Uani d 0.49(7) A 1 C
H01A 0.226305 -0.103475 1.074927 0.274 Uiso calc 0.49(7) A 1 H
H01B 0.296832 -0.28265 1.068618 0.274 Uiso calc 0.49(7) A 1 H
H01C 0.122014 -0.178427 1.020258 0.274 Uiso calc 0.49(7) A 1 H
C01B 0.248(5) -0.210(3) 1.0238(19) 0.106(8) Uani d 0.51(7) A 2 C
H01D 0.144687 -0.134694 1.037119 0.159 Uiso calc 0.51(7) A 2 H
H01E 0.319879 -0.261907 1.072225 0.159 Uiso calc 0.51(7) A 2 H
H01F 0.210449 -0.28822 1.000409 0.159 Uiso calc 0.51(7) A 2 H
H2 0.357(5) 0.171(2) 0.845(2) 0.077(12) Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 . 1.898(3) ?
Re1 C1 . 1.903(3) ?
Re1 C3 . 1.912(3) ?
Re1 O4 . 2.1487(16) ?
Re1 O4 2_676 2.1773(16) ?
Re1 N1 . 2.1849(19) ?
O1 C1 . 1.149(3) ?
O2 C2 . 1.159(3) ?
O3 C3 . 1.150(3) ?
O4 C17 . 1.369(3) ?
N1 C11 . 1.286(3) ?
N1 C19 . 1.484(3) ?
N2 C23 . 1.360(4) ?
N2 C22 . 1.376(4) ?
N2 H2 . 0.946(18) ?
C11 C12 . 1.448(3) ?
C11 H11 . 0.95 ?
C12 C17 . 1.400(3) ?
C12 C13 . 1.406(3) ?
C13 C14 . 1.376(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.388(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.391(3) ?
C15 C18 . 1.509(4) ?
C16 C17 . 1.389(3) ?
C16 H16 . 0.95 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.521(4) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.503(4) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.355(4) ?
C21 C24 . 1.433(4) ?
C22 H22 . 0.95 ?
C23 C28 . 1.393(4) ?
C23 C24 . 1.414(4) ?
C24 C25 . 1.402(4) ?
C25 C26 . 1.376(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.395(6) ?
C26 H26 . 0.95 ?
C27 C28 . 1.368(5) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C02 O01 . 1.185(5) ?
C02 C01B . 1.43(3) ?
C02 C03 . 1.481(6) ?
C02 C01A . 1.54(4) ?
C03 H03A . 0.98 ?
C03 H03B . 0.98 ?
C03 H03C . 0.98 ?
C01A H01A . 0.98 ?
C01A H01B . 0.98 ?
C01A H01C . 0.98 ?
C01B H01D . 0.98 ?
C01B H01E . 0.98 ?
C01B H01F . 0.98 ?

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 C1 88.63(13) . . ?
C2 Re1 C3 87.27(12) . . ?
C1 Re1 C3 87.74(11) . . ?
C2 Re1 O4 173.29(10) . . ?
C1 Re1 O4 97.97(9) . . ?
C3 Re1 O4 94.20(9) . . ?
C2 Re1 O4 99.19(10) . 2_676 ?
C1 Re1 O4 171.25(9) . 2_676 ?
C3 Re1 O4 96.51(9) . 2_676 ?
O4 Re1 O4 74.15(7) . 2_676 ?
C2 Re1 N1 98.02(10) . . ?
C1 Re1 N1 92.70(9) . . ?
C3 Re1 N1 174.70(10) . . ?
O4 Re1 N1 80.51(7) . . ?
O4 Re1 N1 82.37(7) 2_676 . ?
C17 O4 Re1 119.47(14) . . ?
C17 O4 Re1 119.06(14) . 2_676 ?
Re1 O4 Re1 105.85(7) . 2_676 ?
C11 N1 C19 115.9(2) . . ?
C11 N1 Re1 122.75(17) . . ?
C19 N1 Re1 121.36(15) . . ?
C23 N2 C22 108.6(3) . . ?
C23 N2 H2 128(2) . . ?
C22 N2 H2 124(2) . . ?
O1 C1 Re1 179.0(3) . . ?
O2 C2 Re1 177.7(2) . . ?
O3 C3 Re1 178.3(2) . . ?
N1 C11 C12 126.7(2) . . ?
N1 C11 H11 116.7 . . ?
C12 C11 H11 116.7 . . ?
C17 C12 C13 118.1(2) . . ?
C17 C12 C11 122.7(2) . . ?
C13 C12 C11 118.9(2) . . ?
C14 C13 C12 121.5(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 C18 121.4(2) . . ?
C16 C15 C18 119.4(2) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O4 C17 C16 118.8(2) . . ?
O4 C17 C12 121.2(2) . . ?
C16 C17 C12 120.0(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 113.1(2) . . ?
N1 C19 H19A 109 . . ?
C20 C19 H19A 109 . . ?
N1 C19 H19B 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 111.2(2) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108 . . ?
C22 C21 C24 106.2(3) . . ?
C22 C21 C20 125.5(3) . . ?
C24 C21 C20 128.2(3) . . ?
C21 C22 N2 110.6(3) . . ?
C21 C22 H22 124.7 . . ?
N2 C22 H22 124.7 . . ?
N2 C23 C28 130.0(3) . . ?
N2 C23 C24 107.7(3) . . ?
C28 C23 C24 122.3(3) . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C21 134.5(3) . . ?
C23 C24 C21 106.9(3) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 117.3(3) . . ?
C27 C28 H28 121.3 . . ?
C23 C28 H28 121.3 . . ?
O01 C02 C01B 126.6(15) . . ?
O01 C02 C03 120.8(4) . . ?
C01B C02 C03 111.9(15) . . ?
O01 C02 C01A 118(2) . . ?
C03 C02 C01A 121.3(19) . . ?
C02 C03 H03A 109.5 . . ?
C02 C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
C02 C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
C02 C01A H01A 109.5 . . ?
C02 C01A H01B 109.5 . . ?
H01A C01A H01B 109.5 . . ?
C02 C01A H01C 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C02 C01B H01D 109.5 . . ?
C02 C01B H01E 109.5 . . ?
H01D C01B H01E 109.5 . . ?
C02 C01B H01F 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 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
C19 N1 C11 C12 172.9(2) . . . . ?
Re1 N1 C11 C12 -9.2(4) . . . . ?
N1 C11 C12 C17 -22.3(4) . . . . ?
N1 C11 C12 C13 164.4(2) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C14 175.2(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C14 C15 C18 178.8(3) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C18 C15 C16 C17 -178.7(3) . . . . ?
Re1 O4 C17 C16 -138.52(19) . . . . ?
Re1 O4 C17 C16 89.2(2) 2_676 . . . ?
Re1 O4 C17 C12 43.7(3) . . . . ?
Re1 O4 C17 C12 -88.6(2) 2_676 . . . ?
C15 C16 C17 O4 -177.4(2) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C13 C12 C17 O4 176.3(2) . . . . ?
C11 C12 C17 O4 2.9(4) . . . . ?
C13 C12 C17 C16 -1.5(4) . . . . ?
C11 C12 C17 C16 -174.9(2) . . . . ?
C11 N1 C19 C20 94.3(3) . . . . ?
Re1 N1 C19 C20 -83.7(2) . . . . ?
N1 C19 C20 C21 -173.1(2) . . . . ?
C19 C20 C21 C22 111.4(3) . . . . ?
C19 C20 C21 C24 -65.5(4) . . . . ?
C24 C21 C22 N2 -1.0(4) . . . . ?
C20 C21 C22 N2 -178.5(3) . . . . ?
C23 N2 C22 C21 0.7(4) . . . . ?
C22 N2 C23 C28 179.2(3) . . . . ?
C22 N2 C23 C24 -0.1(3) . . . . ?
N2 C23 C24 C25 179.1(3) . . . . ?
C28 C23 C24 C25 -0.3(5) . . . . ?
N2 C23 C24 C21 -0.5(3) . . . . ?
C28 C23 C24 C21 -179.9(3) . . . . ?
C22 C21 C24 C25 -178.6(3) . . . . ?
C20 C21 C24 C25 -1.2(6) . . . . ?
C22 C21 C24 C23 0.9(3) . . . . ?
C20 C21 C24 C23 178.3(3) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C21 C24 C25 C26 178.7(3) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C27 C28 C23 -0.8(6) . . . . ?
N2 C23 C28 C27 -178.2(4) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C03 H03B O2 0.98 2.57 3.493(6) 158 1_545 yes
C11 H11 O3 0.95 2.44 3.315(3) 153.6 1_545 yes





_publcif_funding_html            
;
;
_chemical_name_systematic        
fac-bis{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-hexacarbonyl-di-rhenium(I)
_chemical_name_common            fac-[Re(CO)3(5Me-Sal-Trypt)]2
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Deuterated Acetone'
####################################################################### 
# 
# 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_v1_20ffj2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2057438'
loop_
_audit_author_name
_audit_author_address
'Francois Jacobs'
;University of the Free State
South Africa
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;

_audit_creation_date             2020-02-06T12:17:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C39 H32 N2 O4 P1 Re1'
_chemical_formula_sum            'C39 H32 N2 O4 P Re'
_chemical_formula_weight         809.83

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   10.5060(7)
_cell_length_b                   26.642(2)
_cell_length_c                   12.3068(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.455(2)
_cell_angle_gamma                90
_cell_volume                     3303.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.27
_cell_measurement_temperature    100(2)
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.027
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_special_details           
;
The intensity data was collected on a Bruker D8 Venture 4K Kappa Photon III 
C28 diffractometer using an exposure time of 5 seconds/frame.  A total of 630 
frames was collected with a frame width of 0.5° covering up to θ = 27.999° 
with 99.9% completeness accomplished.
;
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'I\mS 3.0 microfocus (Mo)'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture 4K Kappa Photon III C28'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            42725
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             7965
_reflns_number_gt                7146
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0566
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         7965
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+3.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'

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 0 '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 0.006 '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 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.61383(2) 0.35493(2) 0.60254(2) 0.01786(4) Uani d 1 . . Re
P1 0.49583(6) 0.37894(2) 0.74581(6) 0.01763(13) Uani d 1 . . P
O1 0.7460(2) 0.33843(8) 0.4115(2) 0.0372(5) Uani d 1 . . O
O2 0.8358(2) 0.30094(7) 0.77937(19) 0.0314(5) Uani d 1 . . O
O3 0.7800(2) 0.45148(7) 0.66086(19) 0.0328(5) Uani d 1 . . O
O4 0.45211(17) 0.38785(6) 0.47987(17) 0.0227(4) Uani d 1 . . O
N1 0.4983(2) 0.28586(8) 0.56245(19) 0.0200(4) Uani d 1 . . N
N2 0.8564(3) 0.11650(10) 0.7047(3) 0.0352(6) Uani d 1 . . N
C1 0.6974(3) 0.34270(10) 0.4838(3) 0.0248(6) Uani d 1 . . C
C2 0.7532(3) 0.32189(9) 0.7125(2) 0.0225(5) Uani d 1 . . C
C3 0.7149(3) 0.41601(10) 0.6379(2) 0.0236(5) Uani d 1 . . C
C11 0.3746(3) 0.28310(10) 0.5066(2) 0.0229(5) Uani d 1 . . C
H11 0.337785 0.250303 0.494978 0.028 Uiso calc 1 . . H
C12 0.2862(3) 0.32331(10) 0.4601(2) 0.0228(5) Uani d 1 . . C
C13 0.1504(3) 0.31215(11) 0.4228(3) 0.0311(6) Uani d 1 . . C
H13 0.122369 0.278419 0.425988 0.037 Uiso calc 1 . . H
C14 0.0571(3) 0.34850(12) 0.3818(3) 0.0384(8) Uani d 1 . . C
H14 -0.034279 0.339809 0.358213 0.046 Uiso calc 1 . . H
C15 0.0955(3) 0.39836(12) 0.3745(3) 0.0363(7) Uani d 1 . . C
C16 0.2296(3) 0.41012(11) 0.4092(3) 0.0283(6) Uani d 1 . . C
H16 0.256024 0.443888 0.403431 0.034 Uiso calc 1 . . H
C17 0.3272(3) 0.37382(10) 0.4523(2) 0.0216(5) Uani d 1 . . C
C18 -0.0054(3) 0.43911(14) 0.3309(4) 0.0547(11) Uani d 1 . . C
H18A 0.033138 0.471709 0.359285 0.082 Uiso calc 1 . . H
H18B -0.083779 0.432898 0.357231 0.082 Uiso calc 1 . . H
H18C -0.031388 0.439223 0.247907 0.082 Uiso calc 1 . . H
C19 0.5652(3) 0.23759(10) 0.6019(3) 0.0271(6) Uani d 1 . . C
H19A 0.497113 0.210885 0.590259 0.033 Uiso calc 1 . . H
H19B 0.609254 0.239966 0.684232 0.033 Uiso calc 1 . . H
C20 0.6688(3) 0.22225(11) 0.5417(3) 0.0319(7) Uani d 1 . . C
H20A 0.625524 0.218819 0.459422 0.038 Uiso calc 1 . . H
H20B 0.737623 0.248624 0.552741 0.038 Uiso calc 1 . . H
C21 0.7321(3) 0.17342(11) 0.5882(3) 0.0308(6) Uani d 1 . . C
C22 0.8284(3) 0.16688(11) 0.6870(3) 0.0331(7) Uani d 1 . . C
H22 0.870388 0.193098 0.736625 0.04 Uiso calc 1 . . H
C23 0.7737(3) 0.08961(11) 0.6177(3) 0.0311(6) Uani d 1 . . C
C24 0.6941(3) 0.12470(10) 0.5417(3) 0.0288(6) Uani d 1 . . C
C25 0.6008(3) 0.10701(11) 0.4446(3) 0.0328(7) Uani d 1 . . C
H25 0.547371 0.129887 0.391755 0.039 Uiso calc 1 . . H
C26 0.5868(3) 0.05592(12) 0.4261(3) 0.0396(8) Uani d 1 . . C
H26 0.523827 0.043493 0.360098 0.048 Uiso calc 1 . . H
C27 0.6658(3) 0.02224(12) 0.5052(3) 0.0408(8) Uani d 1 . . C
H27 0.65342 -0.01279 0.49194 0.049 Uiso calc 1 . . H
C28 0.7595(3) 0.03810(11) 0.6000(3) 0.0355(7) Uani d 1 . . C
H28 0.812912 0.0149 0.651987 0.043 Uiso calc 1 . . H
C29 0.5932(3) 0.36923(9) 0.8928(2) 0.0200(5) Uani d 1 . . C
C30 0.5385(3) 0.34984(9) 0.9748(2) 0.0233(5) Uani d 1 . . C
H30 0.446993 0.341263 0.955096 0.028 Uiso calc 1 . . H
C31 0.6172(3) 0.34308(11) 1.0849(2) 0.0279(6) Uani d 1 . . C
H31 0.579774 0.329503 1.140323 0.033 Uiso calc 1 . . H
C32 0.7498(3) 0.35598(10) 1.1144(3) 0.0276(6) Uani d 1 . . C
H32 0.803622 0.350828 1.189807 0.033 Uiso calc 1 . . H
C33 0.8046(3) 0.37641(10) 1.0344(2) 0.0255(6) Uani d 1 . . C
H33 0.895538 0.385884 1.055388 0.031 Uiso calc 1 . . H
C34 0.7267(3) 0.38305(9) 0.9236(2) 0.0226(5) Uani d 1 . . C
H34 0.764421 0.397021 0.868778 0.027 Uiso calc 1 . . H
C35 0.3410(3) 0.34568(9) 0.7339(2) 0.0206(5) Uani d 1 . . C
C36 0.2184(3) 0.36925(10) 0.6941(3) 0.0264(6) Uani d 1 . . C
H36 0.213888 0.404205 0.678193 0.032 Uiso calc 1 . . H
C37 0.1024(3) 0.34135(12) 0.6778(3) 0.0333(7) Uani d 1 . . C
H37 0.01859 0.35721 0.649245 0.04 Uiso calc 1 . . H
C38 0.1087(3) 0.29071(11) 0.7028(3) 0.0349(7) Uani d 1 . . C
H38 0.029201 0.271942 0.691901 0.042 Uiso calc 1 . . H
C39 0.2302(3) 0.26722(10) 0.7436(3) 0.0298(6) Uani d 1 . . C
H39 0.234051 0.232498 0.761777 0.036 Uiso calc 1 . . H
C40 0.3467(3) 0.29429(10) 0.7579(2) 0.0243(5) Uani d 1 . . C
H40 0.430208 0.27794 0.784033 0.029 Uiso calc 1 . . H
C41 0.4497(2) 0.44502(9) 0.7448(2) 0.0191(5) Uani d 1 . . C
C42 0.4145(3) 0.46557(10) 0.8364(2) 0.0234(5) Uani d 1 . . C
H42 0.416189 0.445296 0.900284 0.028 Uiso calc 1 . . H
C43 0.3768(3) 0.51568(10) 0.8344(3) 0.0254(6) Uani d 1 . . C
H43 0.353469 0.529722 0.897092 0.03 Uiso calc 1 . . H
C44 0.3734(3) 0.54502(10) 0.7409(2) 0.0244(6) Uani d 1 . . C
H44 0.347568 0.579234 0.739486 0.029 Uiso calc 1 . . H
C45 0.4073(3) 0.52492(10) 0.6496(2) 0.0244(5) Uani d 1 . . C
H45 0.404692 0.545285 0.58559 0.029 Uiso calc 1 . . H
C46 0.4454(2) 0.47489(9) 0.6511(2) 0.0209(5) Uani d 1 . . C
H46 0.468507 0.46108 0.588027 0.025 Uiso calc 1 . . H
H2 0.911(5) 0.1025(18) 0.770(4) 0.085(16) Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 . 1.904(3) ?
Re1 C3 . 1.925(3) ?
Re1 C1 . 1.934(3) ?
Re1 O4 1 2.1171(18) ?
Re1 O4 . 2.1171(18) ?
Re1 N1 . 2.182(2) ?
Re1 P1 . 2.5087(7) ?
P1 C35 . 1.822(3) ?
P1 C41 . 1.825(2) ?
P1 C29 . 1.826(3) ?
O1 C1 . 1.150(3) ?
O2 C2 . 1.157(3) ?
O3 C3 . 1.153(3) ?
O4 O4 1 0.000(5) ?
O4 C17 . 1.314(3) ?
N1 C11 . 1.289(3) ?
N1 C19 . 1.480(3) ?
N2 C23 . 1.374(4) ?
N2 C22 . 1.378(4) ?
N2 H2 . 0.92(5) ?
C11 C12 . 1.427(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.401(4) ?
C12 C17 . 1.424(4) ?
C13 C14 . 1.368(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.399(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.387(4) ?
C15 C18 . 1.506(4) ?
C16 C17 . 1.400(4) ?
C16 H16 . 0.95 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.535(4) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.499(4) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.355(5) ?
C21 C24 . 1.429(4) ?
C22 H22 . 0.95 ?
C23 C28 . 1.391(4) ?
C23 C24 . 1.416(4) ?
C24 C25 . 1.395(5) ?
C25 C26 . 1.381(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.409(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.363(5) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.395(4) ?
C29 C34 . 1.395(4) ?
C30 C31 . 1.385(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.380(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.389(4) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C36 . 1.391(4) ?
C35 C40 . 1.398(3) ?
C36 C37 . 1.393(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.381(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.382(4) ?
C38 H38 . 0.95 ?
C39 C40 . 1.388(4) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C46 . 1.392(4) ?
C41 C42 . 1.394(4) ?
C42 C43 . 1.391(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.380(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.390(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?

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 88.07(11) . . ?
C2 Re1 C1 92.11(12) . . ?
C3 Re1 C1 88.47(11) . . ?
C2 Re1 O4 176.66(9) . 1 ?
C3 Re1 O4 95.21(9) . 1 ?
C1 Re1 O4 88.59(10) . 1 ?
C2 Re1 O4 176.66(9) . . ?
C3 Re1 O4 95.21(9) . . ?
C1 Re1 O4 88.59(10) . . ?
O4 Re1 O4 0.00(8) 1 . ?
C2 Re1 N1 92.13(10) . . ?
C3 Re1 N1 179.73(9) . . ?
C1 Re1 N1 91.69(10) . . ?
O4 Re1 N1 84.59(7) 1 . ?
O4 Re1 N1 84.59(7) . . ?
C2 Re1 P1 92.98(8) . . ?
C3 Re1 P1 88.66(8) . . ?
C1 Re1 P1 174.07(8) . . ?
O4 Re1 P1 86.50(5) 1 . ?
O4 Re1 P1 86.50(5) . . ?
N1 Re1 P1 91.16(6) . . ?
C35 P1 C41 103.86(11) . . ?
C35 P1 C29 104.31(12) . . ?
C41 P1 C29 102.51(12) . . ?
C35 P1 Re1 115.30(9) . . ?
C41 P1 Re1 115.10(8) . . ?
C29 P1 Re1 114.22(8) . . ?
C17 O4 Re1 127.41(16) . . ?
C11 N1 C19 116.0(2) . . ?
C11 N1 Re1 125.50(17) . . ?
C19 N1 Re1 118.49(17) . . ?
C23 N2 C22 109.0(3) . . ?
C23 N2 H2 124(3) . . ?
C22 N2 H2 126(3) . . ?
O1 C1 Re1 175.9(2) . . ?
O2 C2 Re1 178.4(2) . . ?
O3 C3 Re1 177.3(2) . . ?
N1 C11 C12 127.9(2) . . ?
N1 C11 H11 116 . . ?
C12 C11 H11 116 . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C11 117.3(2) . . ?
C17 C12 C11 124.1(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C18 119.9(3) . . ?
C14 C15 C18 121.4(3) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
O4 C17 C16 118.2(2) 1 . ?
O4 C17 C16 118.2(2) . . ?
O4 C17 C12 123.4(2) 1 . ?
O4 C17 C12 123.4(2) . . ?
C16 C17 C12 118.4(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 114.1(2) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 110.3(2) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C24 107.2(3) . . ?
C22 C21 C20 126.3(3) . . ?
C24 C21 C20 126.3(3) . . ?
C21 C22 N2 109.8(3) . . ?
C21 C22 H22 125.1 . . ?
N2 C22 H22 125.1 . . ?
N2 C23 C28 130.7(3) . . ?
N2 C23 C24 107.2(3) . . ?
C28 C23 C24 122.1(3) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C21 134.3(3) . . ?
C23 C24 C21 106.8(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 117.3(3) . . ?
C27 C28 H28 121.3 . . ?
C23 C28 H28 121.3 . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 P1 122.6(2) . . ?
C34 C29 P1 118.0(2) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 120 . . ?
C29 C34 H34 120 . . ?
C36 C35 C40 119.8(2) . . ?
C36 C35 P1 121.7(2) . . ?
C40 C35 P1 118.4(2) . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 P1 120.24(19) . . ?
C42 C41 P1 120.3(2) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 120.1(2) . . ?
C45 C46 H46 120 . . ?
C41 C46 H46 120 . . ?

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
C19 N1 C11 C12 179.2(3) . . . . ?
Re1 N1 C11 C12 -0.6(4) . . . . ?
N1 C11 C12 C13 -167.5(3) . . . . ?
N1 C11 C12 C17 10.8(4) . . . . ?
C17 C12 C13 C14 -1.5(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 C18 -179.3(4) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C18 C15 C16 C17 178.8(3) . . . . ?
Re1 O4 C17 O4 0E1(10) . . . 1 ?
O4 O4 C17 C16 0.00(12) 1 . . . ?
Re1 O4 C17 C16 152.9(2) . . . . ?
O4 O4 C17 C12 0.00(11) 1 . . . ?
Re1 O4 C17 C12 -29.5(4) . . . . ?
C15 C16 C17 O4 177.9(3) . . . 1 ?
C15 C16 C17 O4 177.9(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C13 C12 C17 O4 -176.7(3) . . . 1 ?
C11 C12 C17 O4 5.1(4) . . . 1 ?
C13 C12 C17 O4 -176.7(3) . . . . ?
C11 C12 C17 O4 5.1(4) . . . . ?
C13 C12 C17 C16 0.9(4) . . . . ?
C11 C12 C17 C16 -177.4(3) . . . . ?
C11 N1 C19 C20 111.0(3) . . . . ?
Re1 N1 C19 C20 -69.1(3) . . . . ?
N1 C19 C20 C21 179.3(3) . . . . ?
C19 C20 C21 C22 -78.4(4) . . . . ?
C19 C20 C21 C24 95.6(4) . . . . ?
C24 C21 C22 N2 1.5(3) . . . . ?
C20 C21 C22 N2 176.5(3) . . . . ?
C23 N2 C22 C21 -2.0(3) . . . . ?
C22 N2 C23 C28 -176.8(3) . . . . ?
C22 N2 C23 C24 1.6(3) . . . . ?
N2 C23 C24 C25 179.8(3) . . . . ?
C28 C23 C24 C25 -1.6(4) . . . . ?
N2 C23 C24 C21 -0.7(3) . . . . ?
C28 C23 C24 C21 177.9(3) . . . . ?
C22 C21 C24 C25 178.9(3) . . . . ?
C20 C21 C24 C25 4.0(5) . . . . ?
C22 C21 C24 C23 -0.5(3) . . . . ?
C20 C21 C24 C23 -175.4(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C21 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C23 0.9(5) . . . . ?
N2 C23 C28 C27 178.8(3) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C35 P1 C29 C30 -12.3(2) . . . . ?
C41 P1 C29 C30 95.8(2) . . . . ?
Re1 P1 C29 C30 -139.06(19) . . . . ?
C35 P1 C29 C34 169.3(2) . . . . ?
C41 P1 C29 C34 -82.7(2) . . . . ?
Re1 P1 C29 C34 42.5(2) . . . . ?
C34 C29 C30 C31 -1.9(4) . . . . ?
P1 C29 C30 C31 179.7(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C32 C33 C34 C29 0.1(4) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
P1 C29 C34 C33 179.9(2) . . . . ?
C41 P1 C35 C36 19.0(3) . . . . ?
C29 P1 C35 C36 126.1(2) . . . . ?
Re1 P1 C35 C36 -107.8(2) . . . . ?
C41 P1 C35 C40 -165.7(2) . . . . ?
C29 P1 C35 C40 -58.6(2) . . . . ?
Re1 P1 C35 C40 67.5(2) . . . . ?
C40 C35 C36 C37 -0.5(4) . . . . ?
P1 C35 C36 C37 174.8(2) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C35 1.7(4) . . . . ?
C36 C35 C40 C39 -1.0(4) . . . . ?
P1 C35 C40 C39 -176.4(2) . . . . ?
C35 P1 C41 C46 -108.9(2) . . . . ?
C29 P1 C41 C46 142.7(2) . . . . ?
Re1 P1 C41 C46 18.0(2) . . . . ?
C35 P1 C41 C42 69.0(2) . . . . ?
C29 P1 C41 C42 -39.4(2) . . . . ?
Re1 P1 C41 C42 -164.02(18) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
P1 C41 C42 C43 -178.7(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
P1 C41 C46 C45 178.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C46 H46 O4 0.95 2.34 3.147(3) 142.4 1 yes
N2 H2 O4 0.92(5) 2.51(5) 3.250(4) 138(4) 4_666 yes
C14 H14 O1 0.95 2.57 3.401(4) 145.9 1_455 yes



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_name_systematic        
fac-Tricarbonyl-{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-triphenylphosphine-rhenium(I)
_chemical_name_common            fac-[Re(CO)3(5Me-Sal-Trypt)(PPh3)]
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
