# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zd-k33
_database_code_depnum_ccdc_archive 'CCDC 2175393'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 Cl N3 O3 Re'
_chemical_formula_sum            'C23 H15 Cl N3 O3 Re'
_chemical_formula_weight         603.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7750(9)
_cell_length_b                   15.4255(12)
_cell_length_c                   12.1047(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.6390(10)
_cell_angle_gamma                90
_cell_volume                     2127.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.535
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    5.868
_exptl_absorpt_correction_T_max  0.6606
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is Not present.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4095
_reflns_number_total             5077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0282P)²+0.8236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0606
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.68504(2) 0.34174(2) 0.38657(2) 0.02326(5) Uani 1 1 d . . . . .
Cl1 Cl 0.77881(9) 0.33881(6) 0.59446(8) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.5884(3) 0.34775(18) 0.1279(2) 0.0433(7) Uani 1 1 d . . . . .
O2 O 0.5518(3) 0.16889(19) 0.3705(3) 0.0483(8) Uani 1 1 d . . . . .
O3 O 0.4567(3) 0.4130(2) 0.4241(3) 0.0510(9) Uani 1 1 d . . . . .
N1 N 0.8228(3) 0.15833(19) 0.4817(3) 0.0276(7) Uani 1 1 d . . . . .
H1 H 0.813382 0.210121 0.504132 0.033 Uiso 1 1 calc R . . . .
N2 N 0.8643(2) 0.3068(2) 0.3583(2) 0.0229(6) Uani 1 1 d . . . . .
N3 N 0.7778(3) 0.4634(2) 0.3955(3) 0.0281(7) Uani 1 1 d . . . . .
C1 C 0.6240(3) 0.3470(2) 0.2237(4) 0.0286(8) Uani 1 1 d . . . . .
C2 C 0.6067(3) 0.2308(3) 0.3795(3) 0.0322(9) Uani 1 1 d . . . . .
C3 C 0.5426(4) 0.3868(3) 0.4087(3) 0.0340(9) Uani 1 1 d . . . . .
C4 C 0.7442(4) 0.5381(3) 0.4349(3) 0.0374(10) Uani 1 1 d . . . . .
H4 H 0.677026 0.538509 0.461967 0.045 Uiso 1 1 calc R . . . .
C5 C 0.8067(4) 0.6148(3) 0.4364(4) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.781908 0.665555 0.464719 0.052 Uiso 1 1 calc R . . . .
C6 C 0.9044(4) 0.6146(3) 0.3961(4) 0.0427(11) Uani 1 1 d . . . . .
H6 H 0.946504 0.665526 0.395405 0.051 Uiso 1 1 calc R . . . .
C7 C 0.9408(4) 0.5378(3) 0.3560(3) 0.0345(9) Uani 1 1 d . . . . .
H7 H 1.008033 0.536591 0.328942 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8758(3) 0.4633(3) 0.3568(3) 0.0292(9) Uani 1 1 d . . . . .
C9 C 0.9113(3) 0.3778(2) 0.3218(3) 0.0264(8) Uani 1 1 d . . . . .
C10 C 0.9909(4) 0.3715(3) 0.2533(4) 0.0364(10) Uani 1 1 d . . . . .
H10 H 1.021892 0.421623 0.229596 0.044 Uiso 1 1 calc R . . . .
C11 C 1.0228(4) 0.2930(3) 0.2215(3) 0.0383(10) Uani 1 1 d . . . . .
H11 H 1.070322 0.289250 0.170892 0.046 Uiso 1 1 calc R . . . .
C12 C 0.9840(3) 0.2171(3) 0.2650(3) 0.0309(9) Uani 1 1 d . . . . .
C13 C 0.9070(3) 0.2265(2) 0.3386(3) 0.0246(8) Uani 1 1 d . . . . .
C14 C 1.0238(4) 0.1356(3) 0.2406(4) 0.0384(10) Uani 1 1 d . . . . .
H14 H 1.071380 0.130203 0.190290 0.046 Uiso 1 1 calc R . . . .
C15 C 0.9916(4) 0.0638(3) 0.2921(4) 0.0389(10) Uani 1 1 d . . . . .
H15 H 1.016102 0.009235 0.275010 0.047 Uiso 1 1 calc R . . . .
C16 C 0.9228(3) 0.0715(3) 0.3693(3) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.904537 0.021648 0.404404 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8803(3) 0.1501(2) 0.3964(3) 0.0248(8) Uani 1 1 d . . . . .
C18 C 0.7779(3) 0.0907(2) 0.5356(3) 0.0281(8) Uani 1 1 d . . . . .
C19 C 0.7852(3) 0.0984(3) 0.6511(3) 0.0310(9) Uani 1 1 d . . . . .
H19 H 0.820788 0.146755 0.691137 0.037 Uiso 1 1 calc R . . . .
C20 C 0.7393(3) 0.0336(3) 0.7073(3) 0.0366(10) Uani 1 1 d . . . . .
H20 H 0.745281 0.038590 0.785094 0.044 Uiso 1 1 calc R . . . .
C21 C 0.6847(4) -0.0385(3) 0.6479(4) 0.0421(11) Uani 1 1 d . . . . .
H21 H 0.654991 -0.081998 0.685858 0.051 Uiso 1 1 calc R . . . .
C22 C 0.6750(4) -0.0449(3) 0.5327(4) 0.0434(11) Uani 1 1 d . . . . .
H22 H 0.637229 -0.092331 0.492022 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7214(4) 0.0191(3) 0.4774(3) 0.0387(10) Uani 1 1 d . . . . .
H23 H 0.714570 0.014104 0.399408 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.4798(10) . ?
Re1 N2 2.287(3) . ?
Re1 N3 2.160(3) . ?
Re1 C1 1.922(4) . ?
Re1 C2 1.936(4) . ?
Re1 C3 1.896(4) . ?
O1 C1 1.129(5) . ?
O2 C2 1.143(4) . ?
O3 C3 1.147(5) . ?
N1 C17 1.376(5) . ?
N1 C18 1.402(4) . ?
N2 C9 1.351(5) . ?
N2 C13 1.381(5) . ?
N3 C4 1.344(5) . ?
N3 C8 1.351(5) . ?
C4 C5 1.391(6) . ?
C5 C6 1.358(7) . ?
C6 C7 1.389(6) . ?
C7 C8 1.383(5) . ?
C8 C9 1.478(5) . ?
C9 C10 1.403(5) . ?
C10 C11 1.352(6) . ?
C11 C12 1.407(6) . ?
C12 C13 1.430(5) . ?
C12 C14 1.399(5) . ?
C13 C17 1.446(5) . ?
C14 C15 1.370(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.381(5) . ?
C18 C19 1.384(5) . ?
C18 C23 1.386(6) . ?
C19 C20 1.392(5) . ?
C20 C21 1.390(6) . ?
C21 C22 1.373(6) . ?
C22 C23 1.381(5) . ?

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
N2 Re1 Cl1 87.50(7) . . ?
N3 Re1 Cl1 82.84(8) . . ?
N3 Re1 N2 74.81(11) . . ?
C1 Re1 Cl1 175.51(12) . . ?
C1 Re1 N2 88.66(13) . . ?
C1 Re1 N3 93.90(13) . . ?
C1 Re1 C2 86.62(16) . . ?
C2 Re1 Cl1 96.54(12) . . ?
C2 Re1 N2 103.47(14) . . ?
C2 Re1 N3 178.18(14) . . ?
C3 Re1 Cl1 92.66(12) . . ?
C3 Re1 N2 172.11(15) . . ?
C3 Re1 N3 97.38(15) . . ?
C3 Re1 C1 90.82(16) . . ?
C3 Re1 C2 84.35(17) . . ?
C17 N1 C18 126.5(3) . . ?
C9 N2 Re1 109.2(2) . . ?
C9 N2 C13 118.3(3) . . ?
C13 N2 Re1 128.9(2) . . ?
C4 N3 Re1 124.9(3) . . ?
C4 N3 C8 118.5(3) . . ?
C8 N3 Re1 116.5(3) . . ?
O1 C1 Re1 178.2(3) . . ?
O2 C2 Re1 174.1(4) . . ?
O3 C3 Re1 178.5(4) . . ?
N3 C4 C5 122.2(4) . . ?
C6 C5 C4 119.1(4) . . ?
C5 C6 C7 119.5(4) . . ?
C8 C7 C6 119.1(4) . . ?
N3 C8 C7 121.6(4) . . ?
N3 C8 C9 115.4(3) . . ?
C7 C8 C9 122.9(4) . . ?
N2 C9 C8 117.4(3) . . ?
N2 C9 C10 121.9(4) . . ?
C10 C9 C8 120.7(3) . . ?
C11 C10 C9 120.3(4) . . ?
C10 C11 C12 120.0(4) . . ?
C11 C12 C13 117.8(4) . . ?
C14 C12 C11 120.8(4) . . ?
C14 C12 C13 121.4(4) . . ?
N2 C13 C12 120.9(3) . . ?
N2 C13 C17 121.0(3) . . ?
C12 C13 C17 118.0(3) . . ?
C15 C14 C12 119.0(4) . . ?
C14 C15 C16 120.8(4) . . ?
C17 C16 C15 122.9(4) . . ?
N1 C17 C13 119.8(3) . . ?
N1 C17 C16 122.4(3) . . ?
C16 C17 C13 117.6(4) . . ?
C19 C18 N1 118.2(3) . . ?
C19 C18 C23 118.7(4) . . ?
C23 C18 N1 123.0(3) . . ?
C18 C19 C20 120.0(4) . . ?
C21 C20 C19 120.5(4) . . ?
C22 C21 C20 119.4(4) . . ?
C21 C22 C23 120.0(4) . . ?
C22 C23 C18 121.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM:pentane'
####################################################################### 
# 
# 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_zd-n22
_database_code_depnum_ccdc_archive 'CCDC 2175395'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N3 O3 Re, C6 D6'
_chemical_formula_sum            'C29 H18 D6 N3 O3 Re'
_chemical_formula_weight         654.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6071(9)
_cell_length_b                   11.7517(10)
_cell_length_c                   12.1793(11)
_cell_angle_alpha                81.0430(10)
_cell_angle_beta                 80.2040(10)
_cell_angle_gamma                67.7730(10)
_cell_volume                     1248.00(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      30.042
_cell_measurement_theta_min      2.307
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.453
_exptl_absorpt_coefficient_mu    4.905
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0274 after correction.
The Ratio of minimum to maximum transmission is 0.9031.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             636
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0840
1.00 1.00 -1.00 0.0580
-1.00 -1.00 1.00 0.0630
-1.00 -1.00 0.00 0.0320
1.00 1.00 0.00 0.0450
2.00 1.00 2.00 0.0710
-1.00 0.00 0.00 0.0390
-3.00 4.00 2.00 0.0260
3.00 -4.00 -2.00 0.0230
1.00 2.00 0.00 0.0380
-1.00 -2.00 0.00 0.0320
1.00 -2.00 2.00 0.0460

_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18767
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Siemens
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5419
_reflns_number_total             6183
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.019
_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)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
: within 1A with sigma of 0.003 and sigma for terminal atoms of 0.003 within 1A
3. Others
 Sof(C1S)=Sof(D1S)=Sof(C2S)=Sof(D2S)=Sof(C3S)=Sof(D3S)=Sof(C4S)=Sof(D4S)=
 Sof(C5S)=Sof(D5S)=Sof(C6S)=Sof(D6S)=1-FVAR(1)
 Sof(C1S)=Sof(D1S)=Sof(C2S)=Sof(D2S)=Sof(C3S)=Sof(D3S)=Sof(C4S)=Sof(D4S)=
 Sof(C5S)=Sof(D5S)=Sof(C6S)=Sof(D6S)=FVAR(1)
4.a :
 C1S(C2S,C3S,C4S,C5S,C6S), C1S(C2S,C3S,C4S,C5S,C6S)
4.b Ternary CH refined with riding coordinates:
 C18(H18)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
4.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C1S(D1S), C2S(D2S), C3S(D3S), C4S(D4S),
  C5S(D5S), C6S(D6S), C1S(D1S), C2S(D2S), C3S(D3S), C4S(D4S), C5S(D5S), C6S(D6S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.35141(2) 0.43337(2) 0.72422(2) 0.01790(4) Uani 1 1 d . . . . .
O1 O 0.6210(3) 0.2916(2) 0.5615(2) 0.0351(6) Uani 1 1 d . . . . .
O2 O 0.5220(3) 0.3102(2) 0.9281(2) 0.0358(6) Uani 1 1 d . . . . .
O3 O 0.4791(3) 0.6403(2) 0.7046(2) 0.0422(7) Uani 1 1 d . . . . .
N1 N 0.2410(3) 0.3005(2) 0.7573(2) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.1293(3) 0.5391(2) 0.8101(2) 0.0170(5) Uani 1 1 d . . . . .
H2 H 0.134(4) 0.563(3) 0.870(3) 0.020 Uiso 1 1 d . U . . .
N3 N 0.2033(3) 0.5248(2) 0.5929(2) 0.0196(5) Uani 1 1 d . . . . .
C1 C 0.5227(4) 0.3430(3) 0.6256(3) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.4600(4) 0.3566(3) 0.8500(3) 0.0252(7) Uani 1 1 d . . . . .
C3 C 0.4302(4) 0.5633(3) 0.7088(3) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.3252(3) 0.1713(3) 0.7604(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.3892(4) 0.1163(3) 0.6618(3) 0.0321(8) Uani 1 1 d . . . . .
H5 H 0.374532 0.165149 0.591867 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4746(4) -0.0095(3) 0.6640(3) 0.0419(10) Uani 1 1 d . . . . .
H6 H 0.519038 -0.045328 0.595821 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4949(4) -0.0820(3) 0.7640(3) 0.0375(9) Uani 1 1 d . . . . .
H7 H 0.550517 -0.168311 0.765000 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4345(4) -0.0293(3) 0.8629(3) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.450632 -0.078678 0.932455 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3500(4) 0.0964(3) 0.8606(3) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.308142 0.131876 0.929234 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1002(3) 0.3397(3) 0.8177(2) 0.0169(6) Uani 1 1 d . . . . .
C11 C 0.0073(4) 0.2684(3) 0.8547(2) 0.0204(6) Uani 1 1 d . . . . .
H11 H 0.045354 0.183261 0.843303 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1383(4) 0.3218(3) 0.9071(3) 0.0237(7) Uani 1 1 d . . . . .
H12 H -0.198582 0.272308 0.930796 0.028 Uiso 1 1 calc R U . . .
C13 C -0.1994(4) 0.4464(3) 0.9264(3) 0.0239(7) Uani 1 1 d . . . . .
H13 H -0.299853 0.481339 0.962071 0.029 Uiso 1 1 calc R U . . .
C14 C -0.1104(4) 0.5182(3) 0.8924(2) 0.0201(6) Uani 1 1 d . . . . .
C15 C 0.0359(3) 0.4628(3) 0.8418(2) 0.0162(6) Uani 1 1 d . . . . .
C16 C -0.1625(4) 0.6559(3) 0.8960(3) 0.0249(7) Uani 1 1 d . . . . .
H16A H -0.111639 0.674461 0.951378 0.030 Uiso 1 1 calc R U . . .
H16B H -0.273265 0.690544 0.918008 0.030 Uiso 1 1 calc R U . . .
C17 C -0.1218(4) 0.7127(3) 0.7790(3) 0.0240(7) Uani 1 1 d . . . . .
H17A H -0.151226 0.802876 0.780055 0.029 Uiso 1 1 calc R U . . .
H17B H -0.179721 0.699238 0.725562 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0500(4) 0.6554(3) 0.7390(2) 0.0189(6) Uani 1 1 d . . . . .
H18 H 0.096216 0.717185 0.744565 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0815(4) 0.6267(3) 0.6184(3) 0.0202(7) Uani 1 1 d . . . . .
C20 C -0.0072(4) 0.7010(3) 0.5376(3) 0.0269(7) Uani 1 1 d . . . . .
H20 H -0.090416 0.773450 0.556843 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0253(4) 0.6698(3) 0.4291(3) 0.0311(8) Uani 1 1 d . . . . .
H21 H -0.033964 0.720770 0.372602 0.037 Uiso 1 1 calc R U . . .
C22 C 0.1451(4) 0.5634(3) 0.4043(3) 0.0287(8) Uani 1 1 d . . . . .
H22 H 0.168002 0.538220 0.330808 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2313(4) 0.4939(3) 0.4871(3) 0.0247(7) Uani 1 1 d . . . . .
H23 H 0.314237 0.420799 0.469063 0.030 Uiso 1 1 calc R U . . .
C1S_1 C 0.8538(8) 0.0108(5) 0.8606(5) 0.0407(14) Uani 0.661(7) 1 d G U P A 1
D1S_1 D 0.784115 0.019678 0.927072 0.049 Uiso 0.661(7) 1 calc R U P A 1
C2S_1 C 0.8022(5) 0.0627(5) 0.7582(6) 0.0391(13) Uani 0.661(7) 1 d G U P A 1
D2S_1 D 0.697210 0.107267 0.754340 0.047 Uiso 0.661(7) 1 calc R U P A 1
C3S_1 C 0.9038(7) 0.0498(5) 0.6613(5) 0.0438(14) Uani 0.661(7) 1 d G U P A 1
D3S_1 D 0.868481 0.085393 0.590997 0.053 Uiso 0.661(7) 1 calc R U P A 1
C4S_1 C 1.0570(7) -0.0152(5) 0.6668(5) 0.0443(14) Uani 0.661(7) 1 d G U P A 1
D4S_1 D 1.126627 -0.024115 0.600398 0.053 Uiso 0.661(7) 1 calc R U P A 1
C5S_1 C 1.1085(6) -0.0672(5) 0.7693(6) 0.0425(13) Uani 0.661(7) 1 d G U P A 1
D5S_1 D 1.213528 -0.111650 0.773147 0.051 Uiso 0.661(7) 1 calc R U P A 1
C6S_1 C 1.0069(9) -0.0542(5) 0.8662(4) 0.0434(14) Uani 0.661(7) 1 d G U P A 1
D6S_1 D 1.042239 -0.089918 0.936476 0.052 Uiso 0.661(7) 1 calc R U P A 1
C1S_2 C 0.8159(11) 0.0358(10) 0.8103(12) 0.0410(17) Uani 0.339(7) 1 d G U P A 2
D1S_2 D 0.712275 0.068094 0.840439 0.049 Uiso 0.339(7) 1 calc R U P A 2
C2S_2 C 0.8568(14) 0.0529(10) 0.6973(11) 0.0440(17) Uani 0.339(7) 1 d G U P A 2
D2S_2 D 0.781602 0.097007 0.649059 0.053 Uiso 0.339(7) 1 calc R U P A 2
C3S_2 C 1.0064(16) 0.0063(12) 0.6539(8) 0.0454(17) Uani 0.339(7) 1 d G U P A 2
D3S_2 D 1.034757 0.018129 0.575541 0.054 Uiso 0.339(7) 1 calc R U P A 2
C4S_2 C 1.1149(11) -0.0575(11) 0.7235(12) 0.0411(16) Uani 0.339(7) 1 d G U P A
2
D4S_2 D 1.218543 -0.089782 0.693370 0.049 Uiso 0.339(7) 1 calc R U P A 2
C5S_2 C 1.0740(15) -0.0746(9) 0.8365(11) 0.0409(16) Uani 0.339(7) 1 d G U P A 2
D5S_2 D 1.149260 -0.118735 0.884724 0.049 Uiso 0.339(7) 1 calc R U P A 2
C6S_2 C 0.9245(17) -0.0280(11) 0.8799(8) 0.0396(17) Uani 0.339(7) 1 d G U P A 2
D6S_2 D 0.896088 -0.039816 0.958251 0.048 Uiso 0.339(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 2.154(2) . ?
Re1 N2 2.198(3) . ?
Re1 N3 2.195(3) . ?
Re1 C1 1.919(3) . ?
Re1 C2 1.910(4) . ?
Re1 C3 1.917(3) . ?
O1 C1 1.153(4) . ?
O2 C2 1.159(4) . ?
O3 C3 1.158(4) . ?
N1 C4 1.422(4) . ?
N1 C10 1.371(4) . ?
N2 H2 0.84(3) . ?
N2 C15 1.462(4) . ?
N2 C18 1.506(4) . ?
N3 C19 1.354(4) . ?
N3 C23 1.348(4) . ?
C4 C5 1.389(4) . ?
C4 C9 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(4) . ?
C10 C15 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C14 C15 1.385(4) . ?
C14 C16 1.508(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.550(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.512(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9500 . ?
C1S_1 D1S_1 0.9500 . ?
C1S_1 C2S_1 1.386(4) . ?
C1S_1 C6S_1 1.386(4) . ?
C2S_1 D2S_1 0.9500 . ?
C2S_1 C3S_1 1.386(4) . ?
C3S_1 D3S_1 0.9500 . ?
C3S_1 C4S_1 1.386(4) . ?
C4S_1 D4S_1 0.9500 . ?
C4S_1 C5S_1 1.386(4) . ?
C5S_1 D5S_1 0.9500 . ?
C5S_1 C6S_1 1.386(4) . ?
C6S_1 D6S_1 0.9500 . ?
C1S_2 D1S_2 0.9500 . ?
C1S_2 C2S_2 1.371(7) . ?
C1S_2 C6S_2 1.371(7) . ?
C2S_2 D2S_2 0.9500 . ?
C2S_2 C3S_2 1.371(7) . ?
C3S_2 D3S_2 0.9500 . ?
C3S_2 C4S_2 1.371(7) . ?
C4S_2 D4S_2 0.9500 . ?
C4S_2 C5S_2 1.371(7) . ?
C5S_2 D5S_2 0.9500 . ?
C5S_2 C6S_2 1.371(7) . ?
C6S_2 D6S_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N2 77.86(9) . . ?
N1 Re1 N3 87.04(9) . . ?
N3 Re1 N2 73.71(9) . . ?
C1 Re1 N1 97.79(11) . . ?
C1 Re1 N2 168.56(11) . . ?
C1 Re1 N3 95.63(12) . . ?
C2 Re1 N1 89.59(12) . . ?
C2 Re1 N2 100.25(11) . . ?
C2 Re1 N3 173.59(11) . . ?
C2 Re1 C1 90.23(14) . . ?
C2 Re1 C3 89.64(14) . . ?
C3 Re1 N1 172.69(11) . . ?
C3 Re1 N2 95.12(12) . . ?
C3 Re1 N3 93.02(12) . . ?
C3 Re1 C1 89.48(14) . . ?
C4 N1 Re1 121.56(19) . . ?
C10 N1 Re1 115.04(18) . . ?
C10 N1 C4 118.4(2) . . ?
Re1 N2 H2 114(2) . . ?
C15 N2 Re1 110.68(18) . . ?
C15 N2 H2 105(2) . . ?
C15 N2 C18 111.2(2) . . ?
C18 N2 Re1 111.08(18) . . ?
C18 N2 H2 105(2) . . ?
C19 N3 Re1 116.6(2) . . ?
C23 N3 Re1 125.2(2) . . ?
C23 N3 C19 117.9(3) . . ?
O1 C1 Re1 176.2(3) . . ?
O2 C2 Re1 178.1(3) . . ?
O3 C3 Re1 176.8(3) . . ?
C5 C4 N1 120.5(3) . . ?
C9 C4 N1 122.0(3) . . ?
C9 C4 C5 117.5(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 121.6(3) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N1 C10 C11 126.1(3) . . ?
N1 C10 C15 118.4(3) . . ?
C15 C10 C11 115.4(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C16 125.8(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C16 115.4(3) . . ?
C10 C15 N2 117.7(3) . . ?
C14 C15 N2 117.6(3) . . ?
C14 C15 C10 124.7(3) . . ?
C14 C16 H16A 110.1 . . ?
C14 C16 H16B 110.1 . . ?
C14 C16 C17 107.8(3) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.6(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N2 C18 C17 112.7(2) . . ?
N2 C18 H18 107.7 . . ?
N2 C18 C19 108.3(2) . . ?
C17 C18 H18 107.7 . . ?
C19 C18 C17 112.5(3) . . ?
C19 C18 H18 107.7 . . ?
N3 C19 C18 116.4(3) . . ?
N3 C19 C20 121.3(3) . . ?
C20 C19 C18 122.3(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
N3 C23 C22 122.9(3) . . ?
N3 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C2S_1 C1S_1 D1S_1 120.0 . . ?
C2S_1 C1S_1 C6S_1 120.0 . . ?
C6S_1 C1S_1 D1S_1 120.0 . . ?
C1S_1 C2S_1 D2S_1 120.0 . . ?
C1S_1 C2S_1 C3S_1 120.0 . . ?
C3S_1 C2S_1 D2S_1 120.0 . . ?
C2S_1 C3S_1 D3S_1 120.0 . . ?
C4S_1 C3S_1 C2S_1 120.0 . . ?
C4S_1 C3S_1 D3S_1 120.0 . . ?
C3S_1 C4S_1 D4S_1 120.0 . . ?
C5S_1 C4S_1 C3S_1 120.0 . . ?
C5S_1 C4S_1 D4S_1 120.0 . . ?
C4S_1 C5S_1 D5S_1 120.0 . . ?
C4S_1 C5S_1 C6S_1 120.0 . . ?
C6S_1 C5S_1 D5S_1 120.0 . . ?
C1S_1 C6S_1 C5S_1 120.0 . . ?
C1S_1 C6S_1 D6S_1 120.0 . . ?
C5S_1 C6S_1 D6S_1 120.0 . . ?
C2S_2 C1S_2 D1S_2 120.0 . . ?
C6S_2 C1S_2 D1S_2 120.0 . . ?
C6S_2 C1S_2 C2S_2 120.0 . . ?
C1S_2 C2S_2 D2S_2 120.0 . . ?
C3S_2 C2S_2 C1S_2 120.0 . . ?
C3S_2 C2S_2 D2S_2 120.0 . . ?
C2S_2 C3S_2 D3S_2 120.0 . . ?
C4S_2 C3S_2 C2S_2 120.0 . . ?
C4S_2 C3S_2 D3S_2 120.0 . . ?
C3S_2 C4S_2 D4S_2 120.0 . . ?
C5S_2 C4S_2 C3S_2 120.0 . . ?
C5S_2 C4S_2 D4S_2 120.0 . . ?
C4S_2 C5S_2 D5S_2 120.0 . . ?
C4S_2 C5S_2 C6S_2 120.0 . . ?
C6S_2 C5S_2 D5S_2 120.0 . . ?
C1S_2 C6S_2 C5S_2 120.0 . . ?
C1S_2 C6S_2 D6S_2 120.0 . . ?
C5S_2 C6S_2 D6S_2 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C4 C5 -76.5(3) . . . . ?
Re1 N1 C4 C9 101.8(3) . . . . ?
Re1 N1 C10 C11 -177.0(2) . . . . ?
Re1 N1 C10 C15 6.4(3) . . . . ?
Re1 N2 C15 C10 2.2(3) . . . . ?
Re1 N2 C15 C14 -177.2(2) . . . . ?
Re1 N2 C18 C17 163.4(2) . . . . ?
Re1 N2 C18 C19 38.2(3) . . . . ?
Re1 N3 C19 C18 -8.1(3) . . . . ?
Re1 N3 C19 C20 171.0(2) . . . . ?
Re1 N3 C23 C22 -171.6(2) . . . . ?
N1 C4 C5 C6 178.6(3) . . . . ?
N1 C4 C9 C8 -178.9(3) . . . . ?
N1 C10 C11 C12 -174.5(3) . . . . ?
N1 C10 C15 N2 -5.8(4) . . . . ?
N1 C10 C15 C14 173.5(3) . . . . ?
N2 C18 C19 N3 -19.9(4) . . . . ?
N2 C18 C19 C20 161.0(3) . . . . ?
N3 C19 C20 C21 1.9(5) . . . . ?
C4 N1 C10 C11 -21.6(4) . . . . ?
C4 N1 C10 C15 161.8(3) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C4 C9 C8 -0.5(5) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C6 C7 C8 C9 1.7(5) . . . . ?
C7 C8 C9 C4 -0.4(5) . . . . ?
C9 C4 C5 C6 0.2(5) . . . . ?
C10 N1 C4 C5 129.8(3) . . . . ?
C10 N1 C4 C9 -51.9(4) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C10 C15 N2 177.3(2) . . . . ?
C11 C10 C15 C14 -3.5(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C12 C13 C14 C16 173.6(3) . . . . ?
C13 C14 C15 N2 -177.9(3) . . . . ?
C13 C14 C15 C10 2.8(5) . . . . ?
C13 C14 C16 C17 -126.8(3) . . . . ?
C14 C16 C17 C18 -56.7(3) . . . . ?
C15 N2 C18 C17 39.6(3) . . . . ?
C15 N2 C18 C19 -85.5(3) . . . . ?
C15 C10 C11 C12 2.2(4) . . . . ?
C15 C14 C16 C17 47.6(4) . . . . ?
C16 C14 C15 N2 7.2(4) . . . . ?
C16 C14 C15 C10 -172.1(3) . . . . ?
C16 C17 C18 N2 13.6(4) . . . . ?
C16 C17 C18 C19 136.4(3) . . . . ?
C17 C18 C19 N3 -145.2(3) . . . . ?
C17 C18 C19 C20 35.7(4) . . . . ?
C18 N2 C15 C10 126.1(3) . . . . ?
C18 N2 C15 C14 -53.2(3) . . . . ?
C18 C19 C20 C21 -179.1(3) . . . . ?
C19 N3 C23 C22 2.3(4) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C21 C22 C23 -2.0(5) . . . . ?
C21 C22 C23 N3 0.4(5) . . . . ?
C23 N3 C19 C18 177.5(3) . . . . ?
C23 N3 C19 C20 -3.4(4) . . . . ?
C1S_1 C2S_1 C3S_1 C4S_1 0.0 . . . . ?
C2S_1 C1S_1 C6S_1 C5S_1 0.0 . . . . ?
C2S_1 C3S_1 C4S_1 C5S_1 0.0 . . . . ?
C3S_1 C4S_1 C5S_1 C6S_1 0.0 . . . . ?
C4S_1 C5S_1 C6S_1 C1S_1 -0.1 . . . . ?
C6S_1 C1S_1 C2S_1 C3S_1 0.0 . . . . ?
C1S_2 C2S_2 C3S_2 C4S_2 0.0 . . . . ?
C2S_2 C1S_2 C6S_2 C5S_2 0.0 . . . . ?
C2S_2 C3S_2 C4S_2 C5S_2 0.0 . . . . ?
C3S_2 C4S_2 C5S_2 C6S_2 0.0 . . . . ?
C4S_2 C5S_2 C6S_2 C1S_2 0.0 . . . . ?
C6S_2 C1S_2 C2S_2 C3S_2 0.0 . . . . ?

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

data_zd-m33
_database_code_depnum_ccdc_archive 'CCDC 2175396'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H14 N3 O3 Re, 0.5(C5 H12)'
_chemical_formula_sum            'C25.50 H20 N3 O3 Re'
_chemical_formula_weight         602.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.8011(5)
_cell_length_b                   10.7352(3)
_cell_length_c                   21.1945(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.5883(13)
_cell_angle_gamma                90
_cell_volume                     4428.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9722
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      72.562
_cell_measurement_theta_min      9.365
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    11.008
_exptl_absorpt_correction_T_max  0.523212
_exptl_absorpt_correction_T_min  0.348046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 68399 reflections, Rint = 0.0746
 (21815 with I > 3sig(I), Rint = 0.0644)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0490
1.00 1.00 0.00 0.0260
1.00 -1.00 0.00 0.0360
-1.00 1.00 0.00 0.0350
1.00 0.00 -1.00 0.0150
-1.00 0.00 1.00 0.0130

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3809
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.576
_diffrn_reflns_theta_max         66.576
_diffrn_reflns_theta_min         4.244
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285824
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.66
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3404
_reflns_number_total             3809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3809
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C1S = C3S-C2S = C4S-C3S = C5S-C4S
 1.52 with sigma of 0.02
 C1S-C3S = C2S-C4S = C3S-C5S
 2.49 with sigma of 0.04
 N1-C4 \\sim N1-C4A
 with sigma of 0.02
 C9A-N1 \\sim C9-N1 \\sim C5A-N1 \\sim C5-N1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C4 \\sim C4A \\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C7A \\sim C8
\\sim C8A \\sim C9 \\sim C9A: within 0.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 0.7A
C5S \\sim C1S \\sim C2S \\sim C3S \\sim C4S: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq,
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=
 Sof(H8A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=
 Sof(C9)=Sof(H9)=FVAR(1)
 Fixed Sof: C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5)
 H5SA(0.5) H5SB(0.5) H5SC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C20(H20),
  C21(H21), C22(H22), C23(H23)
5.c Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9), C4A(C5A,C6A,C7A,C8A,C9A)
5.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.66229(2) 0.20744(2) 0.31963(2) 0.03342(11) Uani 1 1 d . . . . .
O1 O 0.56425(17) -0.0144(3) 0.2993(2) 0.0564(9) Uani 1 1 d . . . . .
O2 O 0.77649(16) 0.0127(3) 0.32225(18) 0.0459(7) Uani 1 1 d . . . . .
O3 O 0.6794(2) 0.1585(6) 0.4635(2) 0.0765(12) Uani 1 1 d . . . . .
N1 N 0.58915(17) 0.3455(3) 0.33402(18) 0.0370(7) Uani 1 1 d D . . . .
N2 N 0.71962(16) 0.3845(3) 0.32413(17) 0.0354(7) Uani 1 1 d . . . . .
N3 N 0.86550(16) 0.2472(3) 0.28737(18) 0.0362(7) Uani 1 1 d . . . . .
C1 C 0.6013(2) 0.0690(4) 0.3073(3) 0.0414(9) Uani 1 1 d . . . . .
C2 C 0.7350(2) 0.0893(4) 0.3174(2) 0.0379(9) Uani 1 1 d . . . . .
C3 C 0.6756(2) 0.1780(5) 0.4085(3) 0.0475(10) Uani 1 1 d . . . . .
C4 C 0.5286(5) 0.3142(14) 0.3584(6) 0.039(2) Uani 0.58(3) 1 d DG U P A 1
C5 C 0.4789(5) 0.2399(12) 0.3216(6) 0.040(2) Uani 0.58(3) 1 d DG U P A 1
H5 H 0.482347 0.219770 0.278693 0.048 Uiso 0.58(3) 1 calc R U P A 1
C6 C 0.4241(4) 0.1951(8) 0.3476(8) 0.045(3) Uani 0.58(3) 1 d G U P A 1
H6 H 0.390109 0.144352 0.322482 0.054 Uiso 0.58(3) 1 calc R U P A 1
C7 C 0.4190(5) 0.2246(10) 0.4105(8) 0.051(3) Uani 0.58(3) 1 d G U P A 1
H7 H 0.381591 0.194001 0.428238 0.061 Uiso 0.58(3) 1 calc R U P A 1
C8 C 0.4688(6) 0.2989(12) 0.4473(6) 0.054(3) Uani 0.58(3) 1 d G U P A 1
H8 H 0.465310 0.319068 0.490206 0.065 Uiso 0.58(3) 1 calc R U P A 1
C9 C 0.5236(5) 0.3437(13) 0.4213(5) 0.049(2) Uani 0.58(3) 1 d DG U P A 1
H9 H 0.557549 0.394488 0.446418 0.059 Uiso 0.58(3) 1 calc R U P A 1
C4A C 0.5334(8) 0.3200(19) 0.3675(7) 0.036(3) Uani 0.42(3) 1 d DG U P A 2
C5A C 0.4820(7) 0.2380(16) 0.3399(8) 0.040(3) Uani 0.42(3) 1 d DG U P A 2
H5A H 0.481888 0.205638 0.298196 0.048 Uiso 0.42(3) 1 calc R U P A 2
C6A C 0.4309(6) 0.2034(12) 0.3734(10) 0.044(3) Uani 0.42(3) 1 d G U P A 2
H6A H 0.395783 0.147378 0.354590 0.053 Uiso 0.42(3) 1 calc R U P A 2
C7A C 0.4311(7) 0.2508(15) 0.4345(9) 0.053(3) Uani 0.42(3) 1 d G U P A 2
H7A H 0.396147 0.227133 0.457401 0.064 Uiso 0.42(3) 1 calc R U P A 2
C8A C 0.4825(8) 0.3328(17) 0.4621(7) 0.051(3) Uani 0.42(3) 1 d G U P A 2
H8A H 0.482615 0.365149 0.503820 0.062 Uiso 0.42(3) 1 calc R U P A 2
C9A C 0.5336(8) 0.3674(17) 0.4286(7) 0.050(3) Uani 0.42(3) 1 d DG U P A 2
H9A H 0.568720 0.423411 0.447427 0.061 Uiso 0.42(3) 1 calc R U P A 2
C10 C 0.6098(2) 0.4681(4) 0.3340(2) 0.0385(8) Uani 1 1 d . . . . .
C11 C 0.5698(2) 0.5722(4) 0.3404(3) 0.0475(10) Uani 1 1 d . . . . .
H11 H 0.524392 0.561377 0.347983 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5956(3) 0.6933(4) 0.3358(3) 0.0520(12) Uani 1 1 d . . . . .
H12 H 0.567128 0.762747 0.340395 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6608(2) 0.7136(4) 0.3250(3) 0.0477(13) Uani 1 1 d . . . . .
H13 H 0.676636 0.795990 0.320282 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7042(2) 0.6109(4) 0.3208(2) 0.0420(9) Uani 1 1 d . . . . .
C15 C 0.6789(2) 0.4896(4) 0.3247(2) 0.0380(8) Uani 1 1 d . . . . .
C16 C 0.7741(2) 0.6244(4) 0.3153(2) 0.0454(10) Uani 1 1 d . . . . .
H16 H 0.792713 0.704844 0.310976 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8143(2) 0.5219(4) 0.3162(2) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.861405 0.530415 0.313356 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7859(2) 0.4025(4) 0.3214(2) 0.0374(8) Uani 1 1 d . . . . .
C19 C 0.8349(2) 0.2955(3) 0.3343(3) 0.0382(9) Uani 1 1 d . . . . .
C20 C 0.9164(2) 0.1634(4) 0.3070(2) 0.0395(9) Uani 1 1 d . . . . .
H20 H 0.939861 0.129966 0.275589 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9363(2) 0.1239(4) 0.3692(2) 0.0442(9) Uani 1 1 d . . . . .
H21 H 0.972245 0.064697 0.379929 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9032(2) 0.1713(5) 0.4160(3) 0.0468(10) Uani 1 1 d . . . . .
H22 H 0.915513 0.144615 0.459347 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8521(2) 0.2580(5) 0.3983(2) 0.0443(9) Uani 1 1 d . . . . .
H23 H 0.828690 0.292353 0.429488 0.053 Uiso 1 1 calc R U . . .
C1S C 0.7461(18) 0.4700(13) 0.5077(18) 0.101(6) Uani 0.5 1 d D U P B -1
H1SA H 0.712123 0.405453 0.492020 0.152 Uiso 0.5 1 calc R U P B -1
H1SB H 0.767001 0.452463 0.552377 0.152 Uiso 0.5 1 calc R U P B -1
H1SC H 0.781795 0.470606 0.481213 0.152 Uiso 0.5 1 calc R U P B -1
C2S C 0.7119(10) 0.5928(18) 0.5038(10) 0.106(4) Uani 0.5 1 d D U P B -1
H2SA H 0.690246 0.608330 0.541581 0.128 Uiso 0.5 1 calc R U P B -1
H2SB H 0.676873 0.600798 0.464152 0.128 Uiso 0.5 1 calc R U P B -1
C3S C 0.7741(10) 0.6819(17) 0.5028(12) 0.107(4) Uani 0.5 1 d D U P B -1
H3SA H 0.800510 0.692668 0.546922 0.129 Uiso 0.5 1 calc R U P B -1
H3SB H 0.805103 0.645608 0.475966 0.129 Uiso 0.5 1 calc R U P B -1
C4S C 0.7474(14) 0.8076(19) 0.4756(10) 0.119(4) Uani 0.5 1 d D U P B -1
H4SA H 0.754833 0.817936 0.431013 0.143 Uiso 0.5 1 calc R U P B -1
H4SB H 0.697733 0.816552 0.476286 0.143 Uiso 0.5 1 calc R U P B -1
C5S C 0.7888(16) 0.900(2) 0.5196(14) 0.149(7) Uani 0.5 1 d D U P B -1
H5SA H 0.788900 0.980366 0.497468 0.223 Uiso 0.5 1 calc R U P B -1
H5SB H 0.836108 0.869998 0.531967 0.223 Uiso 0.5 1 calc R U P B -1
H5SC H 0.768556 0.910867 0.558109 0.223 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 2.133(3) . ?
Re1 N2 2.207(3) . ?
Re1 N3 2.286(4) 7_655 ?
Re1 C1 1.902(4) . ?
Re1 C2 1.927(4) . ?
Re1 C3 1.880(5) . ?
O1 C1 1.151(6) . ?
O2 C2 1.153(5) . ?
O3 C3 1.173(7) . ?
N1 C4 1.430(7) . ?
N1 C4A 1.444(8) . ?
N1 C10 1.378(6) . ?
N2 C15 1.389(6) . ?
N2 C18 1.338(5) . ?
N3 C19 1.359(6) . ?
N3 C20 1.358(6) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.3900 . ?
C9A H9A 0.9500 . ?
C10 C11 1.391(6) . ?
C10 C15 1.436(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(6) . ?
C14 C15 1.403(6) . ?
C14 C16 1.418(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.355(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(6) . ?
C18 C19 1.497(6) . ?
C19 C23 1.395(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 H23 0.9500 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.477(18) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.563(16) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.524(17) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.500(17) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N2 75.68(12) . . ?
N1 Re1 N3 87.01(13) . 7_655 ?
N2 Re1 N3 83.55(12) . 7_655 ?
C1 Re1 N1 97.60(15) . . ?
C1 Re1 N2 170.84(16) . . ?
C1 Re1 N3 89.96(18) . 7_655 ?
C1 Re1 C2 86.59(17) . . ?
C2 Re1 N1 172.49(17) . . ?
C2 Re1 N2 100.79(14) . . ?
C2 Re1 N3 99.27(17) . 7_655 ?
C3 Re1 N1 86.98(17) . . ?
C3 Re1 N2 97.18(18) . . ?
C3 Re1 N3 173.56(16) . 7_655 ?
C3 Re1 C1 88.6(2) . . ?
C3 Re1 C2 86.9(2) . . ?
C4 N1 Re1 121.6(7) . . ?
C4A N1 Re1 122.6(9) . . ?
C10 N1 Re1 117.0(3) . . ?
C10 N1 C4 119.5(7) . . ?
C10 N1 C4A 115.8(8) . . ?
C15 N2 Re1 113.9(3) . . ?
C18 N2 Re1 128.6(3) . . ?
C18 N2 C15 117.3(3) . . ?
C19 N3 Re1 125.9(3) . 7_655 ?
C20 N3 Re1 118.4(3) . 7_655 ?
C20 N3 C19 115.7(4) . . ?
O1 C1 Re1 179.4(5) . . ?
O2 C2 Re1 172.2(4) . . ?
O3 C3 Re1 175.6(4) . . ?
C5 C4 N1 119.1(6) . . ?
C5 C4 C9 120.0 . . ?
C9 C4 N1 120.4(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C5A C4A N1 118.7(8) . . ?
C5A C4A C9A 120.0 . . ?
C9A C4A N1 121.1(8) . . ?
C4A C5A H5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C4A C9A H9A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
N1 C10 C11 126.4(4) . . ?
N1 C10 C15 116.4(4) . . ?
C11 C10 C15 117.2(4) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.1(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C16 122.8(4) . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 C16 117.6(4) . . ?
N2 C15 C10 116.1(4) . . ?
N2 C15 C14 122.7(4) . . ?
C14 C15 C10 121.1(4) . . ?
C14 C16 H16 120.1 . . ?
C17 C16 C14 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
N2 C18 C17 122.9(4) . . ?
N2 C18 C19 119.3(4) . . ?
C17 C18 C19 117.2(4) . . ?
N3 C19 C18 121.4(4) . . ?
N3 C19 C23 122.6(4) . . ?
C23 C19 C18 115.7(4) . . ?
N3 C20 H20 117.8 . . ?
N3 C20 C21 124.5(4) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C19 C23 H23 120.1 . . ?
C22 C23 C19 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 111.5 . . ?
C1S C2S H2SB 111.5 . . ?
C1S C2S C3S 101.1(15) . . ?
H2SA C2S H2SB 109.4 . . ?
C3S C2S H2SA 111.5 . . ?
C3S C2S H2SB 111.5 . . ?
C2S C3S H3SA 109.9 . . ?
C2S C3S H3SB 109.9 . . ?
H3SA C3S H3SB 108.3 . . ?
C4S C3S C2S 109.1(16) . . ?
C4S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
C3S C4S H4SA 111.0 . . ?
C3S C4S H4SB 111.0 . . ?
H4SA C4S H4SB 109.0 . . ?
C5S C4S C3S 103.9(17) . . ?
C5S C4S H4SA 111.0 . . ?
C5S C4S H4SB 111.0 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 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
Re1 N1 C4 C5 -65.8(10) . . . . ?
Re1 N1 C4 C9 105.8(7) . . . . ?
Re1 N1 C4A C5A -66.5(13) . . . . ?
Re1 N1 C4A C9A 108.0(10) . . . . ?
Re1 N1 C10 C11 177.8(4) . . . . ?
Re1 N1 C10 C15 -0.4(5) . . . . ?
Re1 N2 C15 C10 10.8(5) . . . . ?
Re1 N2 C15 C14 -173.3(4) . . . . ?
Re1 N2 C18 C17 171.3(3) . . . . ?
Re1 N2 C18 C19 -18.3(6) . . . . ?
Re1 N3 C19 C18 -10.5(5) 7_655 . . . ?
Re1 N3 C19 C23 176.3(3) 7_655 . . . ?
Re1 N3 C20 C21 -177.1(3) 7_655 . . . ?
N1 C4 C5 C6 171.7(13) . . . . ?
N1 C4 C9 C8 -171.6(13) . . . . ?
N1 C4A C5A C6A 174.5(17) . . . . ?
N1 C4A C9A C8A -174.4(18) . . . . ?
N1 C10 C11 C12 -176.2(5) . . . . ?
N1 C10 C15 N2 -7.1(6) . . . . ?
N1 C10 C15 C14 176.9(4) . . . . ?
N2 C18 C19 N3 113.3(5) . . . . ?
N2 C18 C19 C23 -73.2(5) . . . . ?
N3 C19 C23 C22 1.7(7) . . . . ?
N3 C20 C21 C22 -0.2(7) . . . . ?
C4 N1 C10 C11 -17.3(9) . . . . ?
C4 N1 C10 C15 164.5(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C4A N1 C10 C11 -25.6(11) . . . . ?
C4A N1 C10 C15 156.2(9) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C4A C9A C8A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C8A C9A C4A 0.0 . . . . ?
C9A C4A C5A C6A 0.0 . . . . ?
C10 N1 C4 C5 129.9(7) . . . . ?
C10 N1 C4 C9 -58.4(11) . . . . ?
C10 N1 C4A C5A 138.3(9) . . . . ?
C10 N1 C4A C9A -47.2(14) . . . . ?
C10 C11 C12 C13 0.0(9) . . . . ?
C11 C10 C15 N2 174.6(4) . . . . ?
C11 C10 C15 C14 -1.4(7) . . . . ?
C11 C12 C13 C14 -2.6(9) . . . . ?
C12 C13 C14 C15 3.1(8) . . . . ?
C12 C13 C14 C16 -174.3(5) . . . . ?
C13 C14 C15 N2 -176.8(4) . . . . ?
C13 C14 C15 C10 -1.1(7) . . . . ?
C13 C14 C16 C17 175.2(5) . . . . ?
C14 C16 C17 C18 1.2(7) . . . . ?
C15 N2 C18 C17 -3.0(6) . . . . ?
C15 N2 C18 C19 167.4(4) . . . . ?
C15 C10 C11 C12 2.0(8) . . . . ?
C15 C14 C16 C17 -2.3(7) . . . . ?
C16 C14 C15 N2 0.8(7) . . . . ?
C16 C14 C15 C10 176.5(4) . . . . ?
C16 C17 C18 N2 1.6(7) . . . . ?
C16 C17 C18 C19 -169.1(5) . . . . ?
C17 C18 C19 N3 -75.7(5) . . . . ?
C17 C18 C19 C23 97.9(5) . . . . ?
C18 N2 C15 C10 -174.1(4) . . . . ?
C18 N2 C15 C14 1.8(6) . . . . ?
C18 C19 C23 C22 -171.8(4) . . . . ?
C19 N3 C20 C21 2.0(6) . . . . ?
C20 N3 C19 C18 170.4(4) . . . . ?
C20 N3 C19 C23 -2.7(6) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C19 0.2(7) . . . . ?
C1S C2S C3S C4S 160(2) . . . . ?
C2S C3S C4S C5S 136(2) . . . . ?

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

data_zd-n16
_database_code_depnum_ccdc_archive 'CCDC 2175394'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C23 H14 Cl N3 O3 Re, 4(C3 H2.5 F0.5), C20 H30 Co'
_chemical_formula_sum            'C55 H54 Cl Co F2 N3 O3 Re'
_chemical_formula_weight         1123.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   21.5535(17)
_cell_length_b                   21.0599(7)
_cell_length_c                   21.3570(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9694.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      72.296
_cell_measurement_theta_min      4.101
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7067.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -1.00 0.00 0.0300
-3.00 0.00 1.00 0.1140
0.00 -2.00 1.00 0.0970
0.00 -3.00 2.00 0.0900
-3.00 1.00 1.00 0.0900
3.00 -1.00 -1.00 0.0210
1.00 -3.00 3.00 0.0690
2.00 -1.00 -1.00 0.0370
-3.00 2.00 1.00 0.0720
0.00 0.00 1.00 0.0260
0.00 0.00 -1.00 0.0170
0.00 1.00 0.00 0.1030

_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17382
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.552
_diffrn_reflns_theta_max         66.552
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3033
_reflns_number_total             4426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     937
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+98.8632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1B_2-C1_2
 1.35 with sigma of 0.02
 C19-C17
 -2.25 with sigma of 0.02
 F1A_1-C1_1 = F1B_1-C6_1
 F1A_2-C1_2 = F1B_2-C6_2
 F1A_3-C1_3 = F1B_3-C6_3
 1.35 with sigma of 0.01
 F1A_1-C2_1 = F1A_1-C6_1 = F1B_1-C1_1 = F1B_1-C5_1
 F1A_2-C2_2 = F1A_2-C6_2 = F1B_2-C1_2 = F1B_2-C5_2
 F1A_3-C2_3 = F1A_3-C6_3 = F1B_3-C1_3 = F1B_3-C5_3
 2.35 with sigma of 0.01
 Re1-Cl1A \\sim Re1-Cl1B
 with sigma of 0.02
 O2A-C2A \\sim O2B-C2B \\sim C1-O1
 with sigma of 0.02
 Re1-C2A \\sim Re1-C2B \\sim Re1-C1
 with sigma of 0.02
 Re1-O2A \\sim Re1-O2B \\sim Re1-O1
 with sigma of 0.04
 Co1_10-C1A_10 \\sim Co1_10-C2A_10 \\sim Co1_10-C3A_10 \\sim Co1_10-C4A_10
\\sim Co1_10-C5A_10
 \\sim Co1_10-C11A_10 \\sim Co1_10-C12A_10 \\sim Co1_10-C13A_10 \\sim
Co1_10-C14A_10 \\sim Co1_10-
 C15A_10
 with sigma of 0.02
3. Restrained planarity
 C20, C17, C18, C21, N3, C19, C22
 with sigma of 0.1
 N1, C7, C3, C6, C4, C8, C5
 with sigma of 0.1
 F1A_1, F1B_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1
 F1A_2, F1B_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2
 F1A_3, F1B_3, C1_3, C2_3, C3_3, C4_3, C5_3, C6_3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Co1_10 \\sim C1A_10 \\sim C5A_10 \\sim C2A_10 \\sim C20A_10 \\sim C4A_10 \\sim
C10A_10 \\sim C3A_10 \\sim C16A_10 \\sim C6A_10 \\sim C8A_10: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
Cl1B \\sim O2A \\sim C2A \\sim Cl1A \\sim O2B \\sim C2B: within 2A with sigma
of 0.003 and sigma for terminal atoms of 0.003 within 2A
N1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim N2 \\sim C16
\\sim C15 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim N3: within 3A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 3A
F1A_1 \\sim F1B_1 \\sim C1_1 \\sim C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim
C6_1 \\sim F1A_2 \\sim F1B_2 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim C4_2 \\sim
C5_2 \\sim C6_2 \\sim F1A_3 \\sim F1B_3 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim
C4_3 \\sim C5_3 \\sim C6_3: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Co1_10 \\sim C1A_10 \\sim C2A_10 \\sim C3A_10 \\sim C4A_10 \\sim C5A_10 \\sim
C6A_10 \\sim C7A_10 \\sim C8A_10 \\sim C9A_10 \\sim C10A_10 \\sim C11A_10 \\sim
C12A_10 \\sim C13A_10 \\sim C14A_10 \\sim C15A_10 \\sim C16A_10 \\sim C17A_10
\\sim C18A_10 \\sim C19A_10 \\sim C20A_10: within 1A with sigma of 0.003 and
sigma for terminal atoms of 0.003 within 1A
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Co1_10) \\sim Ueq, Uanis(C1A_10) \\sim Ueq, Uanis(C2A_10) \\sim Ueq,
Uanis(C3A_10) \\sim Ueq, Uanis(C4A_10) \\sim Ueq, Uanis(C5A_10) \\sim Ueq,
Uanis(C6A_10) \\sim Ueq, Uanis(C7A_10) \\sim Ueq, Uanis(C8A_10) \\sim Ueq,
Uanis(C9A_10) \\sim Ueq, Uanis(C10A_10) \\sim Ueq, Uanis(C11A_10) \\sim Ueq,
Uanis(C12A_10) \\sim Ueq, Uanis(C13A_10) \\sim Ueq, Uanis(C14A_10) \\sim Ueq,
Uanis(C15A_10) \\sim Ueq, Uanis(C16A_10) \\sim Ueq, Uanis(C17A_10) \\sim Ueq,
Uanis(C18A_10) \\sim Ueq, Uanis(C19A_10) \\sim Ueq, Uanis(C20A_10) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C1A_10, C2A_10, C3A_10, C4A_10, C5A_10, C6A_10, C7A_10, C8A_10, C9A_10, C10A_10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C11A_10, C12A_10, C13A_10, C14A_10, C15A_10, C16A_10, C17A_10, C18A_10,
 C19A_10, C20A_10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Cl1B)=Sof(O2B)=Sof(C2B)=0.5*(1-FVAR(2))
 Sof(Cl1A)=Sof(O2A)=Sof(C2A)=0.5*FVAR(2)
 Fixed Sof: N1(0.5) N2(0.5) C16(0.5) H16(0.5) C15(0.5) H15(0.5) C9(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) H12(0.5) C13(0.5) C14(0.5)
 C17(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5)
 H7(0.5) C8(0.5) H8(0.5) C18(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5)
 H21(0.5) C22(0.5) H22(0.5) N3(0.5) F1A(0.25) F1B(0.25) C1(0.5) H1(0.25)
 C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5)
 H6(0.25) F1A(0.125) F1B(0.125) C1(0.25) H1(0.125) C2(0.25) H2(0.25) C3(0.25)
 H3(0.25) C4(0.25) H4(0.25) C5(0.25) H5(0.25) C6(0.25) H6(0.125) F1A(0.125)
 F1B(0.125) C1(0.25) H1(0.125) C2(0.25) H2(0.25) C3(0.25) H3(0.25) C4(0.25)
 H4(0.25) C5(0.25) H5(0.25) C6(0.25) H6(0.125) H4A(0.5) H4B(0.5) H4C(0.5)
 Co1(0.25) C1A(0.25) C2A(0.25) C3A(0.25) C4A(0.25) C5A(0.25) C6A(0.25)
 H6AA(0.25) H6AB(0.25) H6AC(0.25) C7A(0.25) H7AA(0.25) H7AB(0.25) H7AC(0.25)
 C8A(0.25) H8AA(0.25) H8AB(0.25) H8AC(0.25) C9A(0.25) H9AA(0.25) H9AB(0.25)
 H9AC(0.25) C10A(0.25) H10A(0.25) H10B(0.25) H10C(0.25) C11A(0.25) C12A(0.25)
 C13A(0.25) C14A(0.25) C15A(0.25) C16A(0.25) H16A(0.25) H16B(0.25) H16C(0.25)
 C17A(0.25) H17A(0.25) H17B(0.25) H17C(0.25) C18A(0.25) H18A(0.25) H18B(0.25)
 H18C(0.25) C19A(0.25) H19A(0.25) H19B(0.25) H19C(0.25) C20A(0.25) H20A(0.25)
 H20B(0.25) H20C(0.25)
7.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC),
 C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,
 H10C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C),
 C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C)
7.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C10(H10), C11(H11), C12(H12), C4(H4), C5(H5), C6(H6),
 C7(H7), C8(H8), C19(H19), C20(H20), C21(H21), C22(H22), C1(H1), C2(H2), C3(H3),
  C4(H4), C5(H5), C6(H6), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6),
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
7.c Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), C3(C4,C5,C6,C7,C8), C18(C19,C20,C21,C22,N3), C1(C2,
 C3,C4,C5,C6), C1(C2,C3,C4,C5,C6), C1(C2,C3,C4,C5,C6)
7.d Cp* refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A), C11A(C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.73923(3) 0.35176(2) 0.750000 0.0397(2) Uani 1 2 d DS T P . .
Cl1B Cl 0.6308(7) 0.3857(9) 0.750000 0.062(3) Uani 0.278(12) 2 d DS TU P A 2
Cl1A Cl 0.8529(2) 0.3378(2) 0.750000 0.0568(17) Uani 0.722(12) 2 d DS TU P A 1
O2A O 0.5992(7) 0.3768(8) 0.750000 0.063(3) Uani 0.722(12) 2 d DS TU P A 1
O2B O 0.8779(10) 0.3226(18) 0.750000 0.057(2) Uani 0.278(12) 2 d DS TU P A 2
O1 O 0.7171(4) 0.2483(4) 0.8481(4) 0.089(3) Uani 1 1 d D . . . .
N1 N 0.7545(7) 0.4186(7) 0.8219(9) 0.047(3) Uani 0.5 1 d . U P A -1
N2 N 0.7524(8) 0.4460(9) 0.6984(8) 0.046(3) Uani 0.5 1 d . U P A -1
C2A C 0.6528(8) 0.3676(12) 0.750000 0.062(3) Uani 0.722(12) 2 d DS TU P A 1
C2B C 0.8249(11) 0.334(3) 0.750000 0.057(2) Uani 0.278(12) 2 d DS TU P A 2
C16 C 0.7543(9) 0.5210(9) 0.6154(11) 0.051(4) Uani 0.5 1 d . U P A -1
H16 H 0.753729 0.529008 0.571664 0.061 Uiso 0.5 1 calc R U P A -1
C1 C 0.7265(5) 0.2886(4) 0.8116(6) 0.062(3) Uani 1 1 d D . . . .
C15 C 0.7569(10) 0.5676(10) 0.6560(11) 0.048(4) Uani 0.5 1 d . U P A -1
H15 H 0.757273 0.610019 0.640731 0.057 Uiso 0.5 1 calc R U P A -1
C9 C 0.7580(5) 0.4806(4) 0.8064(6) 0.045(3) Uani 0.5 1 d G U P A -1
C10 C 0.7624(7) 0.5294(6) 0.8500(5) 0.047(3) Uani 0.5 1 d G U P A -1
H10 H 0.763491 0.519774 0.893490 0.056 Uiso 0.5 1 calc R U P A -1
C11 C 0.7651(6) 0.5921(5) 0.8301(5) 0.046(4) Uani 0.5 1 d G U P A -1
H11 H 0.768133 0.625450 0.859967 0.055 Uiso 0.5 1 calc R U P A -1
C12 C 0.7635(5) 0.6062(3) 0.7666(6) 0.050(4) Uani 0.5 1 d G U P A -1
H12 H 0.765387 0.649075 0.752943 0.060 Uiso 0.5 1 calc R U P A -1
C13 C 0.7591(5) 0.5574(5) 0.7229(4) 0.045(3) Uani 0.5 1 d G U P A -1
C14 C 0.7564(5) 0.4947(4) 0.7428(5) 0.044(3) Uani 0.5 1 d G U P A -1
C17 C 0.7525(8) 0.4561(8) 0.6400(9) 0.047(3) Uani 0.5 1 d D U P A -1
C3 C 0.7535(8) 0.3961(6) 0.8870(6) 0.053(4) Uani 0.5 1 d G U P A -1
C4 C 0.8004(7) 0.3557(7) 0.9072(8) 0.065(4) Uani 0.5 1 d G U P A -1
H4 H 0.832777 0.343916 0.879385 0.078 Uiso 0.5 1 calc R U P A -1
C5 C 0.7999(7) 0.3325(7) 0.9682(8) 0.074(5) Uani 0.5 1 d G U P A -1
H5 H 0.832000 0.304948 0.981989 0.089 Uiso 0.5 1 calc R U P A -1
C6 C 0.7525(8) 0.3498(7) 1.0089(6) 0.070(5) Uani 0.5 1 d G U P A -1
H6 H 0.752229 0.333951 1.050584 0.085 Uiso 0.5 1 calc R U P A -1
C7 C 0.7056(7) 0.3901(8) 0.9887(7) 0.073(5) Uani 0.5 1 d G U P A -1
H7 H 0.673233 0.401923 1.016579 0.087 Uiso 0.5 1 calc R U P A -1
C8 C 0.7061(7) 0.4133(6) 0.9278(8) 0.065(4) Uani 0.5 1 d G U P A -1
H8 H 0.674009 0.440892 0.913975 0.077 Uiso 0.5 1 calc R U P A -1
C18 C 0.7623(8) 0.4087(6) 0.5933(6) 0.058(4) Uani 0.5 1 d G U P A -1
C19 C 0.7158(7) 0.4035(7) 0.5485(8) 0.068(4) Uani 0.5 1 d DG U P A -1
H19 H 0.680280 0.430088 0.550698 0.082 Uiso 0.5 1 calc R U P A -1
C20 C 0.7213(8) 0.3593(9) 0.5005(7) 0.077(5) Uani 0.5 1 d G U P A -1
H20 H 0.689512 0.355676 0.469867 0.092 Uiso 0.5 1 calc R U P A -1
C21 C 0.7733(9) 0.3203(7) 0.4973(7) 0.077(5) Uani 0.5 1 d G U P A -1
H21 H 0.777007 0.290123 0.464467 0.092 Uiso 0.5 1 calc R U P A -1
C22 C 0.8197(8) 0.3256(8) 0.5421(9) 0.081(5) Uani 0.5 1 d G U P A -1
H22 H 0.855270 0.298981 0.539899 0.098 Uiso 0.5 1 calc R U P A -1
N3 N 0.8143(8) 0.3698(8) 0.5901(7) 0.075(4) Uani 0.5 1 d G U P A -1
F1A_1 F 0.4190(10) 0.2558(15) 0.9943(14) 0.182(18) Uiso 0.25 1 d D U P B -2
F1B_1 F 0.5394(12) 0.2327(13) 1.0252(11) 0.21(2) Uiso 0.25 1 d D U P C -3
C1_1 C 0.4646(8) 0.2794(9) 0.9590(9) 0.172(16) Uiso 0.5 1 d DG U P D -1
H1_1 H 0.432013 0.262547 0.983958 0.206 Uiso 0.25 1 calc R U P D -3
C2_1 C 0.4508(10) 0.3152(10) 0.9062(11) 0.152(15) Uiso 0.5 1 d DG U P D -1
H2_1 H 0.408820 0.322903 0.894994 0.183 Uiso 0.5 1 calc R U P D -1
C3_1 C 0.4985(13) 0.3398(7) 0.8697(8) 0.114(7) Uiso 0.5 1 d G U P D -1
H3_1 H 0.489074 0.364333 0.833546 0.136 Uiso 0.5 1 calc R U P D -1
C4_1 C 0.5599(12) 0.3286(9) 0.8860(9) 0.103(10) Uiso 0.5 1 d G U P D -1
H4_1 H 0.592522 0.345408 0.861063 0.123 Uiso 0.5 1 calc R U P D -1
C5_1 C 0.5737(9) 0.2927(10) 0.9389(10) 0.098(9) Uiso 0.5 1 d DG U P D -1
H5_1 H 0.615716 0.285052 0.950026 0.117 Uiso 0.5 1 calc R U P D -1
C6_1 C 0.5260(8) 0.2681(7) 0.9754(7) 0.127(12) Uiso 0.5 1 d DG U P D -1
H6_1 H 0.535462 0.243622 1.011474 0.152 Uiso 0.25 1 calc R U P D -2
F1A_2 F 0.462(3) 0.613(3) 0.958(4) 0.31(5) Uiso 0.125 1 d D U P E -2
F1B_2 F 0.579(3) 0.612(3) 0.958(3) 0.23(4) Uiso 0.125 1 d D U P F -3
C1_2 C 0.4924(19) 0.559(2) 0.971(2) 0.24(3) Uiso 0.25 1 d DG U P G -1
H1_2 H 0.471068 0.597415 0.962061 0.294 Uiso 0.125 1 calc R U P G -3
C2_2 C 0.4591(13) 0.504(3) 0.984(3) 0.18(3) Uiso 0.25 1 d DG U P G -1
H2_2 H 0.415064 0.504837 0.983887 0.219 Uiso 0.25 1 calc R U P G -1
C3_2 C 0.490(2) 0.448(2) 0.998(3) 0.134(19) Uiso 0.25 1 d G U P G -1
H3_2 H 0.467607 0.410402 1.006717 0.161 Uiso 0.25 1 calc R U P G -1
C4_2 C 0.555(2) 0.447(2) 0.998(3) 0.14(2) Uiso 0.25 1 d G U P G -1
H4_2 H 0.576154 0.408543 1.007720 0.173 Uiso 0.25 1 calc R U P G -1
C5_2 C 0.5881(13) 0.502(3) 0.985(3) 0.13(2) Uiso 0.25 1 d DG U P G -1
H5_2 H 0.632159 0.501120 0.985894 0.151 Uiso 0.25 1 calc R U P G -1
C6_2 C 0.5569(19) 0.558(2) 0.972(2) 0.21(3) Uiso 0.25 1 d DG U P G -1
H6_2 H 0.579617 0.595556 0.963064 0.250 Uiso 0.125 1 calc R U P G -2
F1A_3 F 0.887(3) 0.478(4) 0.991(6) 0.29(4) Uiso 0.125 1 d D U P H -2
F1B_3 F 0.978(3) 0.394(3) 0.959(4) 0.18(3) Uiso 0.125 1 d D U P I -3
C1_3 C 0.947(3) 0.495(3) 0.996(4) 0.27(3) Uiso 0.25 1 d DG U P J -1
H1_3 H 0.904274 0.483101 0.992121 0.320 Uiso 0.125 1 calc R U P J -3
C2_3 C 0.963(4) 0.555(3) 1.017(4) 0.25(3) Uiso 0.25 1 d DG U P J -1
H2_3 H 0.930991 0.584379 1.028228 0.299 Uiso 0.25 1 calc R U P J -1
C3_3 C 1.025(5) 0.572(4) 1.022(6) 0.22(3) Uiso 0.25 1 d G U P J -1
H3_3 H 1.035471 0.613212 1.037088 0.265 Uiso 0.25 1 calc R U P J -1
C4_3 C 1.071(4) 0.529(5) 1.006(8) 0.24(3) Uiso 0.25 1 d G U P J -1
H4_3 H 1.113234 0.540767 1.009842 0.283 Uiso 0.25 1 calc R U P J -1
C5_3 C 1.055(3) 0.469(4) 0.985(7) 0.24(3) Uiso 0.25 1 d DG U P J -1
H5_3 H 1.086518 0.439489 0.973733 0.287 Uiso 0.25 1 calc R U P J -1
C6_3 C 0.993(3) 0.452(3) 0.980(4) 0.20(3) Uiso 0.25 1 d DG U P J -1
H6_3 H 0.982038 0.410655 0.964872 0.243 Uiso 0.125 1 calc R U P J -2
Co1_5 Co 0.500000 0.63678(15) 0.750000 0.0667(11) Uani 1 4 d S T P . .
C1_5 C 0.500000 0.6935(7) 0.8254(8) 0.066(5) Uani 1 2 d S T P . .
C2_5 C 0.5524(6) 0.6546(5) 0.8266(6) 0.075(3) Uani 1 1 d . . . . .
C3_5 C 0.5329(6) 0.5910(6) 0.8264(9) 0.104(6) Uani 1 1 d . . . . .
C4_5 C 0.500000 0.7654(7) 0.8308(8) 0.070(5) Uani 1 2 d S T P . .
H4A_5 H 0.457265 0.781164 0.828585 0.105 Uiso 0.5 1 calc R U P K -1
H4B_5 H 0.518446 0.777883 0.870918 0.105 Uiso 0.5 1 calc R U P K -1
H4C_5 H 0.524289 0.783656 0.796435 0.105 Uiso 0.5 1 calc R U P K -1
C5_5 C 0.6203(5) 0.6773(6) 0.8312(7) 0.095(5) Uani 1 1 d . . . . .
H5A_5 H 0.648024 0.640398 0.831206 0.143 Uiso 1 1 calc R U . . .
H5B_5 H 0.629951 0.704449 0.795248 0.143 Uiso 1 1 calc R U . . .
H5C_5 H 0.626015 0.701375 0.870014 0.143 Uiso 1 1 calc R U . . .
C6_5 C 0.5745(8) 0.5321(6) 0.8293(9) 0.146(8) Uani 1 1 d . . . . .
H6A_5 H 0.548672 0.493810 0.828421 0.219 Uiso 1 1 calc R U . . .
H6B_5 H 0.602560 0.531935 0.793150 0.219 Uiso 1 1 calc R U . . .
H6C_5 H 0.598864 0.532873 0.867984 0.219 Uiso 1 1 calc R U . . .
Co1_10 Co 1.0004(9) 0.58713(17) 0.7391(5) 0.059(2) Uani 0.25 1 d D U P L -1
C1A_10 C 0.9205(12) 0.6110(10) 0.7856(10) 0.082(5) Uani 0.25 1 d DG U P L -1
C2A_10 C 0.9216(13) 0.5446(9) 0.7743(13) 0.082(5) Uani 0.25 1 d DG U P L -1
C3A_10 C 0.9246(12) 0.5350(9) 0.7085(13) 0.082(5) Uani 0.25 1 d DG U P L -1
C4A_10 C 0.9254(12) 0.5955(10) 0.6792(10) 0.082(5) Uani 0.25 1 d DG U P L -1
C5A_10 C 0.9229(11) 0.6425(8) 0.7268(10) 0.082(5) Uani 0.25 1 d DG U P L -1
C6A_10 C 0.9174(19) 0.6427(15) 0.8489(10) 0.082(5) Uani 0.25 1 d G U P L -1
H6AA_10 H 0.916180 0.610150 0.881705 0.123 Uiso 0.25 1 calc R U P L -1
H6AB_10 H 0.954049 0.669532 0.854770 0.123 Uiso 0.25 1 calc R U P L -1
H6AC_10 H 0.879880 0.668866 0.851364 0.123 Uiso 0.25 1 calc R U P L -1
C7A_10 C 0.9198(19) 0.4932(13) 0.8235(17) 0.080(10) Uani 0.25 1 d G U P L -1
H7AA_10 H 0.917762 0.512667 0.865145 0.121 Uiso 0.25 1 calc R U P L -1
H7AB_10 H 0.883166 0.466462 0.816980 0.121 Uiso 0.25 1 calc R U P L -1
H7AC_10 H 0.957335 0.467128 0.820386 0.121 Uiso 0.25 1 calc R U P L -1
C8A_10 C 0.9267(18) 0.4716(10) 0.6756(19) 0.082(5) Uani 0.25 1 d G U P L -1
H8AA_10 H 0.925550 0.437405 0.706740 0.123 Uiso 0.25 1 calc R U P L -1
H8AB_10 H 0.890788 0.467770 0.647684 0.123 Uiso 0.25 1 calc R U P L -1
H8AC_10 H 0.964958 0.468436 0.651091 0.123 Uiso 0.25 1 calc R U P L -1
C9A_10 C 0.9285(19) 0.6077(15) 0.6096(9) 0.084(8) Uani 0.25 1 d G U P L -1
H9AA_10 H 0.928424 0.653565 0.601906 0.125 Uiso 0.25 1 calc R U P L -1
H9AB_10 H 0.966561 0.589053 0.592593 0.125 Uiso 0.25 1 calc R U P L -1
H9AC_10 H 0.892391 0.588387 0.589187 0.125 Uiso 0.25 1 calc R U P L -1
C10A_10 C 0.9227(16) 0.7134(8) 0.7167(13) 0.082(5) Uani 0.25 1 d G U P L -1
H10A_10 H 0.924683 0.722526 0.671753 0.123 Uiso 0.25 1 calc R U P L -1
H10B_10 H 0.884624 0.731572 0.734211 0.123 Uiso 0.25 1 calc R U P L -1
H10C_10 H 0.958794 0.732238 0.737617 0.123 Uiso 0.25 1 calc R U P L -1
C11A_10 C 1.0782(9) 0.5431(5) 0.7046(6) 0.031(4) Uani 0.25 1 d DG U P L -1
C12A_10 C 1.0779(9) 0.5402(5) 0.7710(6) 0.029(4) Uani 0.25 1 d DG U P L -1
C13A_10 C 1.0775(8) 0.6033(6) 0.7943(8) 0.032(4) Uani 0.25 1 d DG U P L -1
C14A_10 C 1.0776(7) 0.6453(4) 0.7422(10) 0.033(4) Uani 0.25 1 d DG U P L -1
C15A_10 C 1.0780(8) 0.6080(6) 0.6868(8) 0.030(4) Uani 0.25 1 d DG U P L -1
C16A_10 C 1.0787(13) 0.4870(8) 0.6606(8) 0.037(6) Uani 0.25 1 d G U P L -1
H16A_10 H 1.078910 0.502128 0.617254 0.055 Uiso 0.25 1 calc R U P L -1
H16B_10 H 1.115936 0.461356 0.668265 0.055 Uiso 0.25 1 calc R U P L -1
H16C_10 H 1.041688 0.461006 0.667845 0.055 Uiso 0.25 1 calc R U P L -1
C17A_10 C 1.0779(13) 0.4804(8) 0.8101(8) 0.033(6) Uani 0.25 1 d G U P L -1
H17A_10 H 1.078257 0.443254 0.782453 0.050 Uiso 0.25 1 calc R U P L -1
H17B_10 H 1.114915 0.479772 0.836762 0.050 Uiso 0.25 1 calc R U P L -1
H17C_10 H 1.040668 0.479421 0.836340 0.050 Uiso 0.25 1 calc R U P L -1
C18A_10 C 1.0770(14) 0.6225(12) 0.8624(9) 0.035(6) Uani 0.25 1 d G U P L -1
H18A_10 H 1.076777 0.668934 0.865556 0.053 Uiso 0.25 1 calc R U P L -1
H18B_10 H 1.039842 0.605351 0.882712 0.053 Uiso 0.25 1 calc R U P L -1
H18C_10 H 1.114090 0.605701 0.883133 0.053 Uiso 0.25 1 calc R U P L -1
C19A_10 C 1.0772(9) 0.7169(4) 0.7453(16) 0.037(5) Uani 0.25 1 d G U P L -1
H19A_10 H 1.077388 0.734286 0.702742 0.055 Uiso 0.25 1 calc R U P L -1
H19B_10 H 1.039917 0.731264 0.767363 0.055 Uiso 0.25 1 calc R U P L -1
H19C_10 H 1.114164 0.731615 0.767784 0.055 Uiso 0.25 1 calc R U P L -1
C20A_10 C 1.0783(14) 0.6331(11) 0.6206(10) 0.038(6) Uani 0.25 1 d G U P L -1
H20A_10 H 1.078087 0.679651 0.621414 0.057 Uiso 0.25 1 calc R U P L -1
H20B_10 H 1.115615 0.618177 0.598923 0.057 Uiso 0.25 1 calc R U P L -1
H20C_10 H 1.041367 0.617826 0.598503 0.057 Uiso 0.25 1 calc R U P L -1


_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 Cl1B 2.444(14) . ?
Re1 Cl1A 2.468(5) . ?
Re1 N1 2.108(16) . ?
Re1 N2 2.287(19) . ?
Re1 C2A 1.892(16) . ?
Re1 C2B 1.884(19) . ?
Re1 C1 1.890(10) 10_557 ?
Re1 C1 1.890(10) . ?
O2A C2A 1.171(19) . ?
O2B C2B 1.17(2) . ?
O1 C1 1.171(11) . ?
N1 C9 1.351(16) . ?
N1 C3 1.47(2) . ?
N2 C14 1.399(18) . ?
N2 C17 1.27(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.31(3) . ?
C16 C17 1.46(2) . ?
C15 H15 0.9500 . ?
C15 C13 1.45(2) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C17 C18 1.43(2) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C18 C19 1.3900 . ?
C18 N3 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 N3 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C1_3 H1_3 0.9500 . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C2_3 H2_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
Co1_5 C1_5 2.005(18) . ?
Co1_5 C1_5 2.005(18) 10_557 ?
Co1_5 C2_5 2.024(13) 10_557 ?
Co1_5 C2_5 2.024(13) 3_656 ?
Co1_5 C2_5 2.024(13) 12_655 ?
Co1_5 C2_5 2.024(13) . ?
Co1_5 C3_5 2.025(15) . ?
Co1_5 C3_5 2.025(15) 12_655 ?
Co1_5 C3_5 2.025(15) 3_656 ?
Co1_5 C3_5 2.025(15) 10_557 ?
C1_5 C2_5 1.397(14) 12_655 ?
C1_5 C2_5 1.397(14) . ?
C1_5 C4_5 1.52(2) . ?
C2_5 C3_5 1.405(16) . ?
C2_5 C5_5 1.541(16) . ?
C3_5 C3_5 1.42(3) 12_655 ?
C3_5 C6_5 1.530(16) . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
C6_5 H6A_5 0.9800 . ?
C6_5 H6B_5 0.9800 . ?
C6_5 H6C_5 0.9800 . ?
Co1_10 C1A_10 2.049(11) . ?
Co1_10 C2A_10 2.061(11) . ?
Co1_10 C3A_10 2.073(11) . ?
Co1_10 C4A_10 2.068(12) . ?
Co1_10 C5A_10 2.053(11) . ?
Co1_10 C11A_10 2.054(10) . ?
Co1_10 C12A_10 2.058(10) . ?
Co1_10 C13A_10 2.066(11) . ?
Co1_10 C14A_10 2.067(10) . ?
Co1_10 C15A_10 2.060(11) . ?
C1A_10 C2A_10 1.4200 . ?
C1A_10 C5A_10 1.4200 . ?
C1A_10 C6A_10 1.5095 . ?
C2A_10 C3A_10 1.4200 . ?
C2A_10 C7A_10 1.5095 . ?
C3A_10 C4A_10 1.4200 . ?
C3A_10 C8A_10 1.5095 . ?
C4A_10 C5A_10 1.4200 . ?
C4A_10 C9A_10 1.5095 . ?
C5A_10 C10A_10 1.5095 . ?
C6A_10 H6AA_10 0.9800 . ?
C6A_10 H6AB_10 0.9800 . ?
C6A_10 H6AC_10 0.9800 . ?
C7A_10 H7AA_10 0.9800 . ?
C7A_10 H7AB_10 0.9800 . ?
C7A_10 H7AC_10 0.9800 . ?
C8A_10 H8AA_10 0.9800 . ?
C8A_10 H8AB_10 0.9800 . ?
C8A_10 H8AC_10 0.9800 . ?
C9A_10 H9AA_10 0.9800 . ?
C9A_10 H9AB_10 0.9800 . ?
C9A_10 H9AC_10 0.9800 . ?
C10A_10 H10A_10 0.9800 . ?
C10A_10 H10B_10 0.9800 . ?
C10A_10 H10C_10 0.9800 . ?
C11A_10 C12A_10 1.4200 . ?
C11A_10 C15A_10 1.4200 . ?
C11A_10 C16A_10 1.5095 . ?
C12A_10 C13A_10 1.4200 . ?
C12A_10 C17A_10 1.5095 . ?
C13A_10 C14A_10 1.4200 . ?
C13A_10 C18A_10 1.5095 . ?
C14A_10 C15A_10 1.4200 . ?
C14A_10 C19A_10 1.5095 . ?
C15A_10 C20A_10 1.5095 . ?
C16A_10 H16A_10 0.9800 . ?
C16A_10 H16B_10 0.9800 . ?
C16A_10 H16C_10 0.9800 . ?
C17A_10 H17A_10 0.9800 . ?
C17A_10 H17B_10 0.9800 . ?
C17A_10 H17C_10 0.9800 . ?
C18A_10 H18A_10 0.9800 . ?
C18A_10 H18B_10 0.9800 . ?
C18A_10 H18C_10 0.9800 . ?
C19A_10 H19A_10 0.9800 . ?
C19A_10 H19B_10 0.9800 . ?
C19A_10 H19C_10 0.9800 . ?
C20A_10 H20A_10 0.9800 . ?
C20A_10 H20B_10 0.9800 . ?
C20A_10 H20C_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 Cl1A 85.7(4) . . ?
N1 Re1 N2 75.7(7) . . ?
N2 Re1 Cl1A 88.8(4) . . ?
C2A Re1 Cl1A 176.7(8) . . ?
C2A Re1 N1 92.0(7) . . ?
C2A Re1 N2 88.2(8) . . ?
C2B Re1 Cl1B 175(2) . . ?
C2B Re1 C1 90.0(15) . . ?
C1 Re1 Cl1B 93.8(5) 10_557 . ?
C1 Re1 Cl1B 93.8(5) . . ?
C1 Re1 Cl1A 93.5(3) . . ?
C1 Re1 Cl1A 93.5(3) 10_557 . ?
C1 Re1 N1 89.2(6) . . ?
C1 Re1 N1 177.1(6) 10_557 . ?
C1 Re1 N2 164.5(6) . . ?
C1 Re1 N2 107.1(6) 10_557 . ?
C1 Re1 C2A 88.9(7) . . ?
C1 Re1 C2A 88.9(7) 10_557 . ?
C1 Re1 C1 88.1(7) 10_557 . ?
C9 N1 Re1 118.5(14) . . ?
C9 N1 C3 123.0(13) . . ?
C3 N1 Re1 118.2(8) . . ?
C14 N2 Re1 108.5(10) . . ?
C17 N2 Re1 128.4(15) . . ?
C17 N2 C14 122.9(18) . . ?
O2A C2A Re1 179(2) . . ?
O2B C2B Re1 180(6) . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 118(2) . . ?
C17 C16 H16 121.2 . . ?
O1 C1 Re1 177.4(11) . . ?
C16 C15 H15 118.6 . . ?
C16 C15 C13 123(2) . . ?
C13 C15 H15 118.6 . . ?
N1 C9 C10 123.7(12) . . ?
N1 C9 C14 116.3(12) . . ?
C10 C9 C14 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C15 123.7(12) . . ?
C14 C13 C15 116.3(12) . . ?
C14 C13 C12 120.0 . . ?
C9 C14 N2 120.5(11) . . ?
C13 C14 N2 119.5(11) . . ?
C13 C14 C9 120.0 . . ?
N2 C17 C16 120.7(19) . . ?
N2 C17 C18 124.8(16) . . ?
C18 C17 C16 113.4(14) . . ?
C4 C3 N1 118.7(13) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 N1 121.3(13) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C19 C18 C17 115.5(14) . . ?
C19 C18 N3 120.0 . . ?
N3 C18 C17 124.5(14) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
N3 C22 C21 120.0 . . ?
N3 C22 H22 120.0 . . ?
C22 N3 C18 120.0 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C1_3 C2_3 H2_3 120.0 . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C3_3 C2_3 H2_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 C2_3 120.00(6) . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 C3_3 120.00(6) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C1_5 Co1_5 C1_5 106.8(9) . 10_557 ?
C1_5 Co1_5 C2_5 122.6(5) . 10_557 ?
C1_5 Co1_5 C2_5 122.6(5) . 3_656 ?
C1_5 Co1_5 C2_5 122.6(5) 10_557 12_655 ?
C1_5 Co1_5 C2_5 122.6(5) 10_557 . ?
C1_5 Co1_5 C2_5 40.6(4) 10_557 10_557 ?
C1_5 Co1_5 C2_5 40.6(4) . . ?
C1_5 Co1_5 C2_5 40.6(4) 10_557 3_656 ?
C1_5 Co1_5 C2_5 40.6(4) . 12_655 ?
C1_5 Co1_5 C3_5 158.7(4) 10_557 . ?
C1_5 Co1_5 C3_5 68.7(6) . 12_655 ?
C1_5 Co1_5 C3_5 68.7(6) 10_557 10_557 ?
C1_5 Co1_5 C3_5 158.7(4) 10_557 12_655 ?
C1_5 Co1_5 C3_5 158.7(4) . 3_656 ?
C1_5 Co1_5 C3_5 68.7(6) . . ?
C1_5 Co1_5 C3_5 68.7(6) 10_557 3_656 ?
C1_5 Co1_5 C3_5 158.7(4) . 10_557 ?
C2_5 Co1_5 C2_5 158.6(7) . 3_656 ?
C2_5 Co1_5 C2_5 107.9(7) . 10_557 ?
C2_5 Co1_5 C2_5 107.9(7) 3_656 12_655 ?
C2_5 Co1_5 C2_5 67.9(7) 3_656 10_557 ?
C2_5 Co1_5 C2_5 67.9(7) . 12_655 ?
C2_5 Co1_5 C2_5 158.6(7) 12_655 10_557 ?
C3_5 Co1_5 C2_5 40.6(5) 3_656 3_656 ?
C3_5 Co1_5 C2_5 123.0(5) . 10_557 ?
C3_5 Co1_5 C2_5 40.6(5) . . ?
C3_5 Co1_5 C2_5 123.0(5) 3_656 12_655 ?
C3_5 Co1_5 C2_5 159.4(6) 12_655 10_557 ?
C3_5 Co1_5 C2_5 159.4(6) . 3_656 ?
C3_5 Co1_5 C2_5 68.4(5) . 12_655 ?
C3_5 Co1_5 C2_5 68.4(5) 10_557 3_656 ?
C3_5 Co1_5 C2_5 40.6(5) 12_655 12_655 ?
C3_5 Co1_5 C2_5 123.0(5) 12_655 3_656 ?
C3_5 Co1_5 C2_5 123.0(5) 10_557 . ?
C3_5 Co1_5 C2_5 68.4(5) 3_656 10_557 ?
C3_5 Co1_5 C2_5 40.6(5) 10_557 10_557 ?
C3_5 Co1_5 C2_5 68.4(5) 12_655 . ?
C3_5 Co1_5 C2_5 159.4(6) 10_557 12_655 ?
C3_5 Co1_5 C2_5 159.4(6) 3_656 . ?
C3_5 Co1_5 C3_5 107.5(9) 3_656 12_655 ?
C3_5 Co1_5 C3_5 107.4(9) . 10_557 ?
C3_5 Co1_5 C3_5 123.1(9) . 3_656 ?
C3_5 Co1_5 C3_5 41.0(7) . 12_655 ?
C3_5 Co1_5 C3_5 41.0(7) 3_656 10_557 ?
C3_5 Co1_5 C3_5 123.1(9) 10_557 12_655 ?
C2_5 C1_5 Co1_5 70.5(9) 12_655 . ?
C2_5 C1_5 Co1_5 70.5(9) . . ?
C2_5 C1_5 C2_5 108.1(14) . 12_655 ?
C2_5 C1_5 C4_5 125.7(8) 12_655 . ?
C2_5 C1_5 C4_5 125.7(8) . . ?
C4_5 C1_5 Co1_5 131.0(12) . . ?
C1_5 C2_5 Co1_5 69.0(9) . . ?
C1_5 C2_5 C3_5 108.5(12) . . ?
C1_5 C2_5 C5_5 126.0(11) . . ?
C3_5 C2_5 Co1_5 69.7(9) . . ?
C3_5 C2_5 C5_5 125.4(11) . . ?
C5_5 C2_5 Co1_5 129.6(10) . . ?
C2_5 C3_5 Co1_5 69.7(8) . . ?
C2_5 C3_5 C3_5 107.4(7) . 12_655 ?
C2_5 C3_5 C6_5 126.7(12) . . ?
C3_5 C3_5 Co1_5 69.5(4) 12_655 . ?
C3_5 C3_5 C6_5 125.8(8) 12_655 . ?
C6_5 C3_5 Co1_5 128.5(14) . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_5 C6_5 H6A_5 109.5 . . ?
C3_5 C6_5 H6B_5 109.5 . . ?
C3_5 C6_5 H6C_5 109.5 . . ?
H6A_5 C6_5 H6B_5 109.5 . . ?
H6A_5 C6_5 H6C_5 109.5 . . ?
H6B_5 C6_5 H6C_5 109.5 . . ?
C1A_10 Co1_10 C2A_10 40.4(2) . . ?
C1A_10 Co1_10 C3A_10 67.7(3) . . ?
C1A_10 Co1_10 C4A_10 67.8(3) . . ?
C1A_10 Co1_10 C5A_10 40.5(2) . . ?
C1A_10 Co1_10 C11A_10 166.1(6) . . ?
C1A_10 Co1_10 C12A_10 129.7(8) . . ?
C1A_10 Co1_10 C13A_10 111.0(8) . . ?
C1A_10 Co1_10 C14A_10 121.0(6) . . ?
C1A_10 Co1_10 C15A_10 153.2(6) . . ?
C2A_10 Co1_10 C3A_10 40.2(2) . . ?
C2A_10 Co1_10 C4A_10 67.6(3) . . ?
C2A_10 Co1_10 C13A_10 121.8(8) . . ?
C2A_10 Co1_10 C14A_10 155.3(8) . . ?
C4A_10 Co1_10 C3A_10 40.1(2) . . ?
C4A_10 Co1_10 C14A_10 126.8(7) . . ?
C5A_10 Co1_10 C2A_10 67.9(3) . . ?
C5A_10 Co1_10 C3A_10 67.7(3) . . ?
C5A_10 Co1_10 C4A_10 40.3(2) . . ?
C5A_10 Co1_10 C11A_10 151.0(8) . . ?
C5A_10 Co1_10 C12A_10 167.3(7) . . ?
C5A_10 Co1_10 C13A_10 129.3(6) . . ?
C5A_10 Co1_10 C14A_10 108.8(5) . . ?
C5A_10 Co1_10 C15A_10 118.0(6) . . ?
C11A_10 Co1_10 C2A_10 127.4(5) . . ?
C11A_10 Co1_10 C3A_10 106.9(6) . . ?
C11A_10 Co1_10 C4A_10 117.0(7) . . ?
C11A_10 Co1_10 C12A_10 40.40(17) . . ?
C11A_10 Co1_10 C13A_10 67.8(3) . . ?
C11A_10 Co1_10 C14A_10 67.8(3) . . ?
C11A_10 Co1_10 C15A_10 40.4(2) . . ?
C12A_10 Co1_10 C2A_10 109.8(6) . . ?
C12A_10 Co1_10 C3A_10 119.3(5) . . ?
C12A_10 Co1_10 C4A_10 151.6(6) . . ?
C12A_10 Co1_10 C13A_10 40.28(19) . . ?
C12A_10 Co1_10 C14A_10 67.7(3) . . ?
C12A_10 Co1_10 C15A_10 67.8(3) . . ?
C13A_10 Co1_10 C3A_10 154.2(6) . . ?
C13A_10 Co1_10 C4A_10 165.3(6) . . ?
C13A_10 Co1_10 C14A_10 40.19(19) . . ?
C14A_10 Co1_10 C3A_10 163.3(8) . . ?
C15A_10 Co1_10 C2A_10 163.7(7) . . ?
C15A_10 Co1_10 C3A_10 125.6(8) . . ?
C15A_10 Co1_10 C4A_10 106.3(8) . . ?
C15A_10 Co1_10 C13A_10 67.7(3) . . ?
C15A_10 Co1_10 C14A_10 40.2(2) . . ?
C2A_10 C1A_10 Co1_10 70.2(4) . . ?
C2A_10 C1A_10 C6A_10 126.0 . . ?
C5A_10 C1A_10 Co1_10 69.9(4) . . ?
C5A_10 C1A_10 C2A_10 108.0 . . ?
C5A_10 C1A_10 C6A_10 126.0 . . ?
C6A_10 C1A_10 Co1_10 125.4(4) . . ?
C1A_10 C2A_10 Co1_10 69.3(4) . . ?
C1A_10 C2A_10 C7A_10 126.0 . . ?
C3A_10 C2A_10 Co1_10 70.3(4) . . ?
C3A_10 C2A_10 C1A_10 108.0 . . ?
C3A_10 C2A_10 C7A_10 126.0 . . ?
C7A_10 C2A_10 Co1_10 125.9(4) . . ?
C2A_10 C3A_10 Co1_10 69.5(4) . . ?
C2A_10 C3A_10 C8A_10 126.0 . . ?
C4A_10 C3A_10 Co1_10 69.8(4) . . ?
C4A_10 C3A_10 C2A_10 108.0 . . ?
C4A_10 C3A_10 C8A_10 126.0 . . ?
C8A_10 C3A_10 Co1_10 126.3(4) . . ?
C3A_10 C4A_10 Co1_10 70.1(4) . . ?
C3A_10 C4A_10 C5A_10 108.0 . . ?
C3A_10 C4A_10 C9A_10 126.0 . . ?
C5A_10 C4A_10 Co1_10 69.3(4) . . ?
C5A_10 C4A_10 C9A_10 126.0 . . ?
C9A_10 C4A_10 Co1_10 126.1(4) . . ?
C1A_10 C5A_10 Co1_10 69.6(4) . . ?
C1A_10 C5A_10 C4A_10 108.0 . . ?
C1A_10 C5A_10 C10A_10 126.0 . . ?
C4A_10 C5A_10 Co1_10 70.4(4) . . ?
C4A_10 C5A_10 C10A_10 126.0 . . ?
C10A_10 C5A_10 Co1_10 125.6(3) . . ?
C1A_10 C6A_10 H6AA_10 109.5 . . ?
C1A_10 C6A_10 H6AB_10 109.5 . . ?
C1A_10 C6A_10 H6AC_10 109.5 . . ?
H6AA_10 C6A_10 H6AB_10 109.5 . . ?
H6AA_10 C6A_10 H6AC_10 109.5 . . ?
H6AB_10 C6A_10 H6AC_10 109.5 . . ?
C2A_10 C7A_10 H7AA_10 109.5 . . ?
C2A_10 C7A_10 H7AB_10 109.5 . . ?
C2A_10 C7A_10 H7AC_10 109.5 . . ?
H7AA_10 C7A_10 H7AB_10 109.5 . . ?
H7AA_10 C7A_10 H7AC_10 109.5 . . ?
H7AB_10 C7A_10 H7AC_10 109.5 . . ?
C3A_10 C8A_10 H8AA_10 109.5 . . ?
C3A_10 C8A_10 H8AB_10 109.5 . . ?
C3A_10 C8A_10 H8AC_10 109.5 . . ?
H8AA_10 C8A_10 H8AB_10 109.5 . . ?
H8AA_10 C8A_10 H8AC_10 109.5 . . ?
H8AB_10 C8A_10 H8AC_10 109.5 . . ?
C4A_10 C9A_10 H9AA_10 109.5 . . ?
C4A_10 C9A_10 H9AB_10 109.5 . . ?
C4A_10 C9A_10 H9AC_10 109.5 . . ?
H9AA_10 C9A_10 H9AB_10 109.5 . . ?
H9AA_10 C9A_10 H9AC_10 109.5 . . ?
H9AB_10 C9A_10 H9AC_10 109.5 . . ?
C5A_10 C10A_10 H10A_10 109.5 . . ?
C5A_10 C10A_10 H10B_10 109.5 . . ?
C5A_10 C10A_10 H10C_10 109.5 . . ?
H10A_10 C10A_10 H10B_10 109.5 . . ?
H10A_10 C10A_10 H10C_10 109.5 . . ?
H10B_10 C10A_10 H10C_10 109.5 . . ?
C12A_10 C11A_10 Co1_10 69.9(4) . . ?
C12A_10 C11A_10 C15A_10 108.0 . . ?
C12A_10 C11A_10 C16A_10 126.0 . . ?
C15A_10 C11A_10 Co1_10 70.0(3) . . ?
C15A_10 C11A_10 C16A_10 126.0 . . ?
C16A_10 C11A_10 Co1_10 125.6(3) . . ?
C11A_10 C12A_10 Co1_10 69.7(4) . . ?
C11A_10 C12A_10 C17A_10 126.0 . . ?
C13A_10 C12A_10 Co1_10 70.2(3) . . ?
C13A_10 C12A_10 C11A_10 108.0 . . ?
C13A_10 C12A_10 C17A_10 126.0 . . ?
C17A_10 C12A_10 Co1_10 125.8(3) . . ?
C12A_10 C13A_10 Co1_10 69.6(3) . . ?
C12A_10 C13A_10 C14A_10 108.0 . . ?
C12A_10 C13A_10 C18A_10 126.0 . . ?
C14A_10 C13A_10 Co1_10 70.0(3) . . ?
C14A_10 C13A_10 C18A_10 126.0 . . ?
C18A_10 C13A_10 Co1_10 126.1(3) . . ?
C13A_10 C14A_10 Co1_10 69.9(4) . . ?
C13A_10 C14A_10 C15A_10 108.0 . . ?
C13A_10 C14A_10 C19A_10 126.0 . . ?
C15A_10 C14A_10 Co1_10 69.6(4) . . ?
C15A_10 C14A_10 C19A_10 126.0 . . ?
C19A_10 C14A_10 Co1_10 126.1(3) . . ?
C11A_10 C15A_10 Co1_10 69.6(3) . . ?
C11A_10 C15A_10 C14A_10 108.0 . . ?
C11A_10 C15A_10 C20A_10 126.0 . . ?
C14A_10 C15A_10 Co1_10 70.1(3) . . ?
C14A_10 C15A_10 C20A_10 126.0 . . ?
C20A_10 C15A_10 Co1_10 125.8(3) . . ?
C11A_10 C16A_10 H16A_10 109.5 . . ?
C11A_10 C16A_10 H16B_10 109.5 . . ?
C11A_10 C16A_10 H16C_10 109.5 . . ?
H16A_10 C16A_10 H16B_10 109.5 . . ?
H16A_10 C16A_10 H16C_10 109.5 . . ?
H16B_10 C16A_10 H16C_10 109.5 . . ?
C12A_10 C17A_10 H17A_10 109.5 . . ?
C12A_10 C17A_10 H17B_10 109.5 . . ?
C12A_10 C17A_10 H17C_10 109.5 . . ?
H17A_10 C17A_10 H17B_10 109.5 . . ?
H17A_10 C17A_10 H17C_10 109.5 . . ?
H17B_10 C17A_10 H17C_10 109.5 . . ?
C13A_10 C18A_10 H18A_10 109.5 . . ?
C13A_10 C18A_10 H18B_10 109.5 . . ?
C13A_10 C18A_10 H18C_10 109.5 . . ?
H18A_10 C18A_10 H18B_10 109.5 . . ?
H18A_10 C18A_10 H18C_10 109.5 . . ?
H18B_10 C18A_10 H18C_10 109.5 . . ?
C14A_10 C19A_10 H19A_10 109.5 . . ?
C14A_10 C19A_10 H19B_10 109.5 . . ?
C14A_10 C19A_10 H19C_10 109.5 . . ?
H19A_10 C19A_10 H19B_10 109.5 . . ?
H19A_10 C19A_10 H19C_10 109.5 . . ?
H19B_10 C19A_10 H19C_10 109.5 . . ?
C15A_10 C20A_10 H20A_10 109.5 . . ?
C15A_10 C20A_10 H20B_10 109.5 . . ?
C15A_10 C20A_10 H20C_10 109.5 . . ?
H20A_10 C20A_10 H20B_10 109.5 . . ?
H20A_10 C20A_10 H20C_10 109.5 . . ?
H20B_10 C20A_10 H20C_10 109.5 . . ?

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
Re1 N1 C9 C10 174.1(7) . . . . ?
Re1 N1 C9 C14 -5.2(15) . . . . ?
Re1 N1 C3 C4 67.5(11) . . . . ?
Re1 N1 C3 C8 -111.0(11) . . . . ?
Re1 N2 C14 C9 6.0(13) . . . . ?
Re1 N2 C14 C13 -174.5(5) . . . . ?
Re1 N2 C17 C16 172.7(13) . . . . ?
Re1 N2 C17 C18 -19(3) . . . . ?
N1 C9 C10 C11 -179.3(13) . . . . ?
N1 C9 C14 N2 -1.1(16) . . . . ?
N1 C9 C14 C13 179.4(12) . . . . ?
N1 C3 C4 C5 -178.6(6) . . . . ?
N1 C3 C8 C7 178.5(6) . . . . ?
N2 C17 C18 C19 124.4(19) . . . . ?
N2 C17 C18 N3 -56(2) . . . . ?
C16 C15 C13 C12 178.2(16) . . . . ?
C16 C15 C13 C14 -2(2) . . . . ?
C16 C17 C18 C19 -67.0(17) . . . . ?
C16 C17 C18 N3 112.2(16) . . . . ?
C15 C16 C17 N2 1(3) . . . . ?
C15 C16 C17 C18 -168.1(18) . . . . ?
C15 C13 C14 N2 0.7(16) . . . . ?
C15 C13 C14 C9 -179.8(12) . . . . ?
C9 N1 C3 C4 -119.8(15) . . . . ?
C9 N1 C3 C8 61.6(16) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C14 N2 179.5(13) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C15 179.7(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 N2 -179.5(12) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 N2 C17 C16 -2(3) . . . . ?
C14 N2 C17 C18 165.5(16) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C17 N2 C14 C9 -178.0(15) . . . . ?
C17 N2 C14 C13 2(2) . . . . ?
C17 C16 C15 C13 1(3) . . . . ?
C17 C18 C19 C20 179.2(6) . . . . ?
C17 C18 N3 C22 -179.1(7) . . . . ?
C3 N1 C9 C10 1.5(19) . . . . ?
C3 N1 C9 C14 -177.9(12) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 N3 C22 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 N3 0.0 . . . . ?
C21 C22 N3 C18 0.0 . . . . ?
N3 C18 C19 C20 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C1_3 C2_3 C3_3 C4_3 0.0 . . . . ?
C2_3 C1_3 C6_3 C5_3 0.0 . . . . ?
C2_3 C3_3 C4_3 C5_3 0.0 . . . . ?
C3_3 C4_3 C5_3 C6_3 0.0 . . . . ?
C4_3 C5_3 C6_3 C1_3 0.0 . . . . ?
C6_3 C1_3 C2_3 C3_3 0.0 . . . . ?
Co1_5 C1_5 C2_5 C3_5 -58.7(12) . . . . ?
Co1_5 C1_5 C2_5 C5_5 124.5(14) . . . . ?
Co1_5 C2_5 C3_5 C3_5 -59.5(4) . . . 12_655 ?
Co1_5 C2_5 C3_5 C6_5 123.5(19) . . . . ?
C1_5 C2_5 C3_5 Co1_5 58.2(11) . . . . ?
C1_5 C2_5 C3_5 C3_5 -1.3(14) . . . 12_655 ?
C1_5 C2_5 C3_5 C6_5 -178.3(17) . . . . ?
C2_5 C1_5 C2_5 Co1_5 60.7(13) 12_655 . . . ?
C2_5 C1_5 C2_5 C3_5 2(2) 12_655 . . . ?
C2_5 C1_5 C2_5 C5_5 -174.8(9) 12_655 . . . ?
C4_5 C1_5 C2_5 Co1_5 -127.0(18) . . . . ?
C4_5 C1_5 C2_5 C3_5 174.4(16) . . . . ?
C4_5 C1_5 C2_5 C5_5 -3(3) . . . . ?
C5_5 C2_5 C3_5 Co1_5 -124.9(14) . . . . ?
C5_5 C2_5 C3_5 C3_5 175.6(12) . . . 12_655 ?
C5_5 C2_5 C3_5 C6_5 -1(3) . . . . ?
Co1_10 C1A_10 C2A_10 C3A_10 -60.0(4) . . . . ?
Co1_10 C1A_10 C2A_10 C7A_10 120.0(4) . . . . ?
Co1_10 C1A_10 C5A_10 C4A_10 60.2(4) . . . . ?
Co1_10 C1A_10 C5A_10 C10A_10 -119.8(4) . . . . ?
Co1_10 C2A_10 C3A_10 C4A_10 -59.3(4) . . . . ?
Co1_10 C2A_10 C3A_10 C8A_10 120.7(4) . . . . ?
Co1_10 C3A_10 C4A_10 C5A_10 -59.2(4) . . . . ?
Co1_10 C3A_10 C4A_10 C9A_10 120.8(4) . . . . ?
Co1_10 C4A_10 C5A_10 C1A_10 -59.7(4) . . . . ?
Co1_10 C4A_10 C5A_10 C10A_10 120.3(4) . . . . ?
Co1_10 C11A_10 C12A_10 C13A_10 -59.9(3) . . . . ?
Co1_10 C11A_10 C12A_10 C17A_10 120.1(3) . . . . ?
Co1_10 C11A_10 C15A_10 C14A_10 59.9(4) . . . . ?
Co1_10 C11A_10 C15A_10 C20A_10 -120.1(4) . . . . ?
Co1_10 C12A_10 C13A_10 C14A_10 -59.6(4) . . . . ?
Co1_10 C12A_10 C13A_10 C18A_10 120.4(4) . . . . ?
Co1_10 C13A_10 C14A_10 C15A_10 -59.4(3) . . . . ?
Co1_10 C13A_10 C14A_10 C19A_10 120.6(3) . . . . ?
Co1_10 C14A_10 C15A_10 C11A_10 -59.5(3) . . . . ?
Co1_10 C14A_10 C15A_10 C20A_10 120.5(3) . . . . ?
C1A_10 C2A_10 C3A_10 Co1_10 59.3(4) . . . . ?
C1A_10 C2A_10 C3A_10 C4A_10 0.0 . . . . ?
C1A_10 C2A_10 C3A_10 C8A_10 180.0 . . . . ?
C2A_10 C1A_10 C5A_10 Co1_10 -60.2(4) . . . . ?
C2A_10 C1A_10 C5A_10 C4A_10 0.0 . . . . ?
C2A_10 C1A_10 C5A_10 C10A_10 180.0 . . . . ?
C2A_10 C3A_10 C4A_10 Co1_10 59.2(4) . . . . ?
C2A_10 C3A_10 C4A_10 C5A_10 0.0 . . . . ?
C2A_10 C3A_10 C4A_10 C9A_10 180.0 . . . . ?
C3A_10 C4A_10 C5A_10 Co1_10 59.7(4) . . . . ?
C3A_10 C4A_10 C5A_10 C1A_10 0.0 . . . . ?
C3A_10 C4A_10 C5A_10 C10A_10 180.0 . . . . ?
C5A_10 C1A_10 C2A_10 Co1_10 60.0(4) . . . . ?
C5A_10 C1A_10 C2A_10 C3A_10 0.0 . . . . ?
C5A_10 C1A_10 C2A_10 C7A_10 180.0 . . . . ?
C6A_10 C1A_10 C2A_10 Co1_10 -120.0(4) . . . . ?
C6A_10 C1A_10 C2A_10 C3A_10 180.0 . . . . ?
C6A_10 C1A_10 C2A_10 C7A_10 0.0 . . . . ?
C6A_10 C1A_10 C5A_10 Co1_10 119.8(4) . . . . ?
C6A_10 C1A_10 C5A_10 C4A_10 180.0 . . . . ?
C6A_10 C1A_10 C5A_10 C10A_10 0.0 . . . . ?
C7A_10 C2A_10 C3A_10 Co1_10 -120.7(4) . . . . ?
C7A_10 C2A_10 C3A_10 C4A_10 180.0 . . . . ?
C7A_10 C2A_10 C3A_10 C8A_10 0.0 . . . . ?
C8A_10 C3A_10 C4A_10 Co1_10 -120.8(4) . . . . ?
C8A_10 C3A_10 C4A_10 C5A_10 180.0 . . . . ?
C8A_10 C3A_10 C4A_10 C9A_10 0.0 . . . . ?
C9A_10 C4A_10 C5A_10 Co1_10 -120.3(4) . . . . ?
C9A_10 C4A_10 C5A_10 C1A_10 180.0 . . . . ?
C9A_10 C4A_10 C5A_10 C10A_10 0.0 . . . . ?
C11A_10 C12A_10 C13A_10 Co1_10 59.6(4) . . . . ?
C11A_10 C12A_10 C13A_10 C14A_10 0.0 . . . . ?
C11A_10 C12A_10 C13A_10 C18A_10 180.0 . . . . ?
C12A_10 C11A_10 C15A_10 Co1_10 -59.9(4) . . . . ?
C12A_10 C11A_10 C15A_10 C14A_10 0.0 . . . . ?
C12A_10 C11A_10 C15A_10 C20A_10 180.0 . . . . ?
C12A_10 C13A_10 C14A_10 Co1_10 59.4(3) . . . . ?
C12A_10 C13A_10 C14A_10 C15A_10 0.0 . . . . ?
C12A_10 C13A_10 C14A_10 C19A_10 180.0 . . . . ?
C13A_10 C14A_10 C15A_10 Co1_10 59.5(3) . . . . ?
C13A_10 C14A_10 C15A_10 C11A_10 0.0 . . . . ?
C13A_10 C14A_10 C15A_10 C20A_10 180.0 . . . . ?
C15A_10 C11A_10 C12A_10 Co1_10 59.9(3) . . . . ?
C15A_10 C11A_10 C12A_10 C13A_10 0.0 . . . . ?
C15A_10 C11A_10 C12A_10 C17A_10 180.0 . . . . ?
C16A_10 C11A_10 C12A_10 Co1_10 -120.1(3) . . . . ?
C16A_10 C11A_10 C12A_10 C13A_10 180.0 . . . . ?
C16A_10 C11A_10 C12A_10 C17A_10 0.0 . . . . ?
C16A_10 C11A_10 C15A_10 Co1_10 120.1(4) . . . . ?
C16A_10 C11A_10 C15A_10 C14A_10 180.0 . . . . ?
C16A_10 C11A_10 C15A_10 C20A_10 0.0 . . . . ?
C17A_10 C12A_10 C13A_10 Co1_10 -120.4(4) . . . . ?
C17A_10 C12A_10 C13A_10 C14A_10 180.0 . . . . ?
C17A_10 C12A_10 C13A_10 C18A_10 0.0 . . . . ?
C18A_10 C13A_10 C14A_10 Co1_10 -120.6(3) . . . . ?
C18A_10 C13A_10 C14A_10 C15A_10 180.0 . . . . ?
C18A_10 C13A_10 C14A_10 C19A_10 0.0 . . . . ?
C19A_10 C14A_10 C15A_10 Co1_10 -120.5(3) . . . . ?
C19A_10 C14A_10 C15A_10 C11A_10 180.0 . . . . ?
C19A_10 C14A_10 C15A_10 C20A_10 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_zd-n16              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        9.3 Ratio
RESPONSE: This is caused by the disordered solvent and its isotropic treatment.
;
# 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_zd-m75
_database_code_depnum_ccdc_archive 'CCDC 2175397'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2021-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N5 O3 Re, C6 H6'
_chemical_formula_sum            'C36 H30 N5 O3 Re'
_chemical_formula_weight         766.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8205(8)
_cell_length_b                   13.4145(12)
_cell_length_c                   26.571(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.8983(11)
_cell_angle_gamma                90
_cell_volume                     3142.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      29.119
_cell_measurement_theta_min      2.158
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.5637
_exptl_absorpt_correction_T_min  0.4185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.7424.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.0110
-1.00 0.00 -1.00 0.0950
-2.00 0.00 -1.00 0.1020
2.00 0.00 1.00 0.1110
2.00 -1.00 -2.00 0.0920
0.00 -1.00 -2.00 0.1000
0.00 1.00 2.00 0.1080
1.00 1.00 2.00 0.1130
0.00 -2.00 -1.00 0.1320
0.00 2.00 1.00 0.1320
1.00 2.00 1.00 0.1370
1.00 1.00 0.00 0.1200

_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.137
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              Siemens
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6961
_reflns_number_total             8443
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     962
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+1.5126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C4 \\sim C5A-C4 \\sim C9-C4 \\sim C9A-C4
 with sigma of 0.02
 C4-C6 \\sim C4-C8 \\sim C4-C6A \\sim C4-C8A
 with sigma of 0.04
 N1-C5 \\sim N1-C5A \\sim N1-C9 \\sim N1-C9A
 with sigma of 0.04
 C19-N3 \\sim C19-N3A
 with sigma of 0.02
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C19-C21 \\sim C19-C21A
 with sigma of 0.04
 C19-C23 \\sim C19-C23A
 with sigma of 0.04
 C18-C20 \\sim C18-C20A
 with sigma of 0.04
 C18-N3 \\sim C18-N3A
 with sigma of 0.04
3. Restrained planarity
 N1, C4, C5A, C6A, C7A, C8A, C9A
 with sigma of 0.1
 N1, C4, C5, C6, C7, C8, C9
 with sigma of 0.1
 C18, C19, C20, C21, C22, C23, N3
 with sigma of 0.1
 C18, C19, C20A, C21A, C22A, C23A, N3A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C5A \\sim C6A \\sim C7A
\\sim C8A \\sim C9A: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.02 within 2A
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim N3 \\sim C20A \\sim C21A
\\sim C22A \\sim C23A \\sim N3A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(N3A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C4, C5A, C6A, C7A, C8A, C9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C4, C5, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C19, C20, C21, C22, C23, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C19, C20A, C21A, C22A, C23A, N3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1S_1, C2S_1, C3S_1, C4S_1, C5S_1, C6S_1
 C1S_2, C2S_2, C3S_2, C4S_2, C5S_2, C6S_2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C5, C6, C7, C8, C9} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C5A, C6A, C7A, C8A, C9A}
{C20, C21, C22, C23, N3} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C20A, C21A, C22A, C23A, N3A}
7. Others
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(H9)=FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(N3A)=1-FVAR(2)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=
 Sof(N3)=FVAR(2)
 Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=1-FVAR(3)
 Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(3)
8.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C5A(H5A), C6A(H6A), C7A(H7A),
 C8A(H8A), C9A(H9A), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C20(H20),
  C21(H21), C22(H22), C23(H23), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24(H24), C25(H25), C27(H27), C28(H28), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
  C5S(H5S), C6S(H6S), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
8.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C1S(C2S,C3S,C4S,C5S,C6S)
8.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.79129(2) 0.73533(2) 0.63545(2) 0.01736(3) Uani 1 1 d . . . . .
O1 O 0.8065(3) 0.82856(19) 0.53076(9) 0.0523(7) Uani 1 1 d . . . . .
O2 O 1.0385(3) 0.59344(19) 0.59861(10) 0.0509(7) Uani 1 1 d . . . . .
O3 O 1.0336(3) 0.88667(18) 0.66816(11) 0.0521(7) Uani 1 1 d . . . . .
N1 N 0.5983(2) 0.81943(17) 0.65821(9) 0.0228(5) Uani 1 1 d D . . . .
N2 N 0.7509(2) 0.68165(16) 0.71240(9) 0.0203(5) Uani 1 1 d . . . . .
N4 N 0.6183(2) 0.62313(16) 0.61235(9) 0.0216(5) Uani 1 1 d . . . . .
N5 N 0.3138(3) 0.40546(18) 0.55678(10) 0.0307(6) Uani 1 1 d . . . . .
C1 C 0.7995(3) 0.7927(2) 0.56999(12) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.9473(3) 0.6466(2) 0.61412(12) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.9411(3) 0.8296(2) 0.65655(12) 0.0290(7) Uani 1 1 d . . . . .
C4 C 0.5203(3) 0.8895(2) 0.62621(10) 0.0259(6) Uani 1 1 d D U . . .
C5 C 0.5855(13) 0.9687(7) 0.6036(4) 0.0286(18) Uani 0.51(2) 1 d D U P A 1
H5 H 0.689239 0.983084 0.611206 0.034 Uiso 0.51(2) 1 calc R U P A 1
C6 C 0.5036(16) 1.0307(7) 0.5691(4) 0.0296(18) Uani 0.51(2) 1 d D U P A 1
H6 H 0.551260 1.085977 0.553836 0.036 Uiso 0.51(2) 1 calc R U P A 1
C7 C 0.3531(14) 1.0089(10) 0.5583(3) 0.0336(19) Uani 0.51(2) 1 d D U P A 1
H7 H 0.297464 1.048967 0.534673 0.040 Uiso 0.51(2) 1 calc R U P A 1
C8 C 0.2823(12) 0.9307(9) 0.5810(4) 0.0312(18) Uani 0.51(2) 1 d D U P A 1
H8 H 0.177527 0.918386 0.574205 0.037 Uiso 0.51(2) 1 calc R U P A 1
C9 C 0.3655(10) 0.8694(10) 0.6140(5) 0.0275(18) Uani 0.51(2) 1 d D U P A 1
H9 H 0.317801 0.813320 0.628508 0.033 Uiso 0.51(2) 1 calc R U P A 1
C5A C 0.6106(13) 0.9717(8) 0.6116(5) 0.031(2) Uani 0.49(2) 1 d D U P A 2
H5A H 0.710797 0.979184 0.625317 0.037 Uiso 0.49(2) 1 calc R U P A 2
C6A C 0.5520(15) 1.0418(7) 0.5770(4) 0.0305(19) Uani 0.49(2) 1 d D U P A 2
H6A H 0.613385 1.094859 0.565666 0.037 Uiso 0.49(2) 1 calc R U P A 2
C7A C 0.4013(17) 1.0321(8) 0.5594(3) 0.0301(19) Uani 0.49(2) 1 d D U P A 2
H7A H 0.359335 1.079582 0.536344 0.036 Uiso 0.49(2) 1 calc R U P A 2
C8A C 0.3148(13) 0.9550(9) 0.5752(4) 0.0307(19) Uani 0.49(2) 1 d D U P A 2
H8A H 0.212358 0.949478 0.563357 0.037 Uiso 0.49(2) 1 calc R U P A 2
C9A C 0.3745(12) 0.8845(11) 0.6083(6) 0.032(2) Uani 0.49(2) 1 d D U P A 2
H9A H 0.311825 0.831375 0.618843 0.038 Uiso 0.49(2) 1 calc R U P A 2
C10 C 0.5421(3) 0.7966(2) 0.70314(11) 0.0227(6) Uani 1 1 d . . . . .
C11 C 0.4152(3) 0.8410(2) 0.72521(11) 0.0257(6) Uani 1 1 d . . . . .
H11 H 0.361437 0.892323 0.707631 0.031 Uiso 1 1 calc R U . . .
C12 C 0.3675(3) 0.8110(2) 0.77210(11) 0.0286(6) Uani 1 1 d . . . . .
H12 H 0.281043 0.842459 0.785402 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4398(3) 0.7376(2) 0.80038(11) 0.0280(6) Uani 1 1 d . . . . .
H13 H 0.402761 0.717560 0.831996 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5701(3) 0.6934(2) 0.78082(11) 0.0237(6) Uani 1 1 d . . . . .
C15 C 0.6217(3) 0.72235(18) 0.73281(10) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.6539(3) 0.6190(2) 0.80732(11) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.622606 0.595969 0.839155 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7797(3) 0.5812(2) 0.78634(11) 0.0263(6) Uani 1 1 d . . . . .
H17 H 0.836658 0.531393 0.803955 0.032 Uiso 1 1 calc R U . . .
C18 C 0.8279(3) 0.6138(2) 0.73916(11) 0.0223(6) Uani 1 1 d D . . . .
C19 C 0.9760(3) 0.5711(2) 0.72216(10) 0.0236(6) Uani 1 1 d D U . . .
C20 C 1.102(2) 0.633(2) 0.7269(16) 0.026(3) Uani 0.12(3) 1 d D U P B 1
H20 H 1.094557 0.697520 0.741180 0.031 Uiso 0.12(3) 1 calc R U P B 1
C21 C 1.238(3) 0.597(3) 0.710(2) 0.027(3) Uani 0.12(3) 1 d D U P B 1
H21 H 1.324228 0.639239 0.708474 0.032 Uiso 0.12(3) 1 calc R U P B 1
C22 C 1.246(3) 0.499(3) 0.6965(14) 0.027(3) Uani 0.12(3) 1 d D U P B 1
H22 H 1.341141 0.470040 0.689647 0.032 Uiso 0.12(3) 1 calc R U P B 1
C23 C 1.115(3) 0.442(2) 0.6926(15) 0.026(3) Uani 0.12(3) 1 d D U P B 1
H23 H 1.122454 0.374555 0.682201 0.031 Uiso 0.12(3) 1 calc R U P B 1
N3 N 0.976(3) 0.4787(16) 0.7030(14) 0.024(3) Uani 0.12(3) 1 d D U P B 1
C20A C 1.1065(5) 0.6273(4) 0.7199(3) 0.0326(10) Uani 0.88(3) 1 d D U P B 2
H20A H 1.103350 0.697632 0.723856 0.039 Uiso 0.88(3) 1 calc R U P B 2
C21A C 1.2429(5) 0.5786(6) 0.7118(3) 0.0367(11) Uani 0.88(3) 1 d D U P B 2
H21A H 1.334954 0.615172 0.710677 0.044 Uiso 0.88(3) 1 calc R U P B 2
C22A C 1.2424(5) 0.4774(6) 0.7055(3) 0.0357(12) Uani 0.88(3) 1 d D U P B 2
H22A H 1.333921 0.442272 0.700117 0.043 Uiso 0.88(3) 1 calc R U P B 2
C23A C 1.1066(5) 0.4280(4) 0.7072(4) 0.0371(13) Uani 0.88(3) 1 d D U P B 2
H23A H 1.107043 0.357801 0.702379 0.045 Uiso 0.88(3) 1 calc R U P B 2
N3A N 0.9733(5) 0.4721(3) 0.7152(3) 0.0311(11) Uani 0.88(3) 1 d D U P B 2
C24 C 0.5065(3) 0.6439(2) 0.57763(11) 0.0260(6) Uani 1 1 d . . . . .
H24 H 0.497517 0.710665 0.565949 0.031 Uiso 1 1 calc R U . . .
C25 C 0.4060(3) 0.5753(2) 0.55837(12) 0.0293(7) Uani 1 1 d . . . . .
H25 H 0.331585 0.595051 0.533710 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4118(3) 0.4758(2) 0.57466(11) 0.0236(6) Uani 1 1 d . . . . .
C27 C 0.5270(3) 0.4543(2) 0.61076(11) 0.0267(6) Uani 1 1 d . . . . .
H27 H 0.537684 0.388315 0.623364 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6243(3) 0.5274(2) 0.62807(11) 0.0258(6) Uani 1 1 d . . . . .
H28 H 0.700407 0.509654 0.652564 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2024(3) 0.4294(2) 0.51701(13) 0.0360(8) Uani 1 1 d . . . . .
H29A H 0.135720 0.482618 0.528452 0.054 Uiso 1 1 calc R U . . .
H29B H 0.141885 0.370009 0.508741 0.054 Uiso 1 1 calc R U . . .
H29C H 0.254701 0.451680 0.487039 0.054 Uiso 1 1 calc R U . . .
C30 C 0.3237(4) 0.3036(3) 0.57497(14) 0.0499(10) Uani 1 1 d . . . . .
H30A H 0.417306 0.272998 0.563455 0.075 Uiso 1 1 calc R U . . .
H30B H 0.236124 0.265632 0.561887 0.075 Uiso 1 1 calc R U . . .
H30C H 0.324545 0.303510 0.611861 0.075 Uiso 1 1 calc R U . . .
C1S_1 C 1.1259(14) 0.7719(7) 0.4728(2) 0.0434(17) Uani 0.59(4) 1 d G U P C 1
H1S_1 H 1.144237 0.760697 0.507761 0.052 Uiso 0.59(4) 1 calc R U P C 1
C2S_1 C 1.1540(10) 0.6967(4) 0.4384(3) 0.0457(18) Uani 0.59(4) 1 d G U P C 1
H2S_1 H 1.191632 0.634008 0.449823 0.055 Uiso 0.59(4) 1 calc R U P C 1
C3S_1 C 1.1271(11) 0.7131(8) 0.3872(3) 0.0416(17) Uani 0.59(4) 1 d G U P C 1
H3S_1 H 1.146380 0.661660 0.363681 0.050 Uiso 0.59(4) 1 calc R U P C 1
C4S_1 C 1.0721(11) 0.8048(9) 0.3704(2) 0.0392(18) Uani 0.59(4) 1 d G U P C 1
H4S_1 H 1.053730 0.816001 0.335475 0.047 Uiso 0.59(4) 1 calc R U P C 1
C5S_1 C 1.0439(9) 0.8800(5) 0.4049(4) 0.0484(19) Uani 0.59(4) 1 d G U P C 1
H5S_1 H 1.006335 0.942691 0.393412 0.058 Uiso 0.59(4) 1 calc R U P C 1
C6S_1 C 1.0708(13) 0.8636(6) 0.4560(3) 0.0457(18) Uani 0.59(4) 1 d G U P C 1
H6S_1 H 1.051587 0.915041 0.479554 0.055 Uiso 0.59(4) 1 calc R U P C 1
C1S_2 C 1.165(2) 0.7876(11) 0.4707(4) 0.048(2) Uani 0.41(4) 1 d G U P C 2
H1S_2 H 1.204372 0.789690 0.504486 0.057 Uiso 0.41(4) 1 calc R U P C 2
C2S_2 C 1.1679(15) 0.6988(7) 0.4438(5) 0.054(3) Uani 0.41(4) 1 d G U P C 2
H2S_2 H 1.208622 0.640273 0.459109 0.064 Uiso 0.41(4) 1 calc R U P C 2
C3S_2 C 1.1108(16) 0.6958(9) 0.3944(6) 0.045(2) Uani 0.41(4) 1 d G U P C 2
H3S_2 H 1.112553 0.635139 0.376000 0.055 Uiso 0.41(4) 1 calc R U P C 2
C4S_2 C 1.0512(17) 0.7815(12) 0.3720(4) 0.045(2) Uani 0.41(4) 1 d G U P C 2
H4S_2 H 1.012230 0.779421 0.338267 0.054 Uiso 0.41(4) 1 calc R U P C 2
C5S_2 C 1.0487(14) 0.8703(8) 0.3990(5) 0.049(2) Uani 0.41(4) 1 d G U P C 2
H5S_2 H 1.007978 0.928838 0.383642 0.059 Uiso 0.41(4) 1 calc R U P C 2
C6S_2 C 1.106(2) 0.8733(8) 0.4483(6) 0.051(3) Uani 0.41(4) 1 d G U P C 2
H6S_2 H 1.104049 0.933975 0.466752 0.061 Uiso 0.41(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 2.145(2) . ?
Re1 N2 2.208(2) . ?
Re1 N4 2.216(2) . ?
Re1 C1 1.905(3) . ?
Re1 C2 1.919(3) . ?
Re1 C3 1.900(3) . ?
O1 C1 1.152(4) . ?
O2 C2 1.161(3) . ?
O3 C3 1.153(3) . ?
N1 C4 1.429(3) . ?
N1 C10 1.344(3) . ?
N2 C15 1.390(3) . ?
N2 C18 1.327(3) . ?
N4 C24 1.357(3) . ?
N4 C28 1.350(3) . ?
N5 C26 1.355(3) . ?
N5 C29 1.454(4) . ?
N5 C30 1.451(4) . ?
C4 C5 1.358(8) . ?
C4 C9 1.419(9) . ?
C4 C5A 1.422(9) . ?
C4 C9A 1.358(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(8) . ?
C9 H9 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.402(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.400(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.359(9) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.384(9) . ?
C9A H9A 0.9500 . ?
C10 C11 1.413(4) . ?
C10 C15 1.438(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.408(4) . ?
C14 C15 1.423(4) . ?
C14 C16 1.415(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.356(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(4) . ?
C18 C19 1.509(4) . ?
C19 C20 1.388(16) . ?
C19 N3 1.341(16) . ?
C19 C20A 1.379(4) . ?
C19 N3A 1.341(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(17) . ?
C23 H23 0.9500 . ?
C23 N3 1.352(17) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.392(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.368(5) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.372(5) . ?
C23A H23A 0.9500 . ?
C23A N3A 1.340(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(4) . ?
C26 C27 1.404(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1S_1 H1S_1 0.9500 . ?
C1S_1 C2S_1 1.3900 . ?
C1S_1 C6S_1 1.3900 . ?
C2S_1 H2S_1 0.9500 . ?
C2S_1 C3S_1 1.3900 . ?
C3S_1 H3S_1 0.9500 . ?
C3S_1 C4S_1 1.3900 . ?
C4S_1 H4S_1 0.9500 . ?
C4S_1 C5S_1 1.3900 . ?
C5S_1 H5S_1 0.9500 . ?
C5S_1 C6S_1 1.3900 . ?
C6S_1 H6S_1 0.9500 . ?
C1S_2 H1S_2 0.9500 . ?
C1S_2 C2S_2 1.3900 . ?
C1S_2 C6S_2 1.3900 . ?
C2S_2 H2S_2 0.9500 . ?
C2S_2 C3S_2 1.3900 . ?
C3S_2 H3S_2 0.9500 . ?
C3S_2 C4S_2 1.3900 . ?
C4S_2 H4S_2 0.9500 . ?
C4S_2 C5S_2 1.3900 . ?
C5S_2 H5S_2 0.9500 . ?
C5S_2 C6S_2 1.3900 . ?
C6S_2 H6S_2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 N2 75.92(8) . . ?
N1 Re1 N4 83.67(8) . . ?
N2 Re1 N4 84.51(8) . . ?
C1 Re1 N1 95.71(11) . . ?
C1 Re1 N2 171.59(10) . . ?
C1 Re1 N4 93.89(11) . . ?
C1 Re1 C2 86.07(13) . . ?
C2 Re1 N1 173.02(11) . . ?
C2 Re1 N2 102.15(11) . . ?
C2 Re1 N4 89.49(10) . . ?
C3 Re1 N1 96.76(11) . . ?
C3 Re1 N2 94.34(11) . . ?
C3 Re1 N4 178.64(11) . . ?
C3 Re1 C1 87.35(13) . . ?
C3 Re1 C2 90.06(13) . . ?
C4 N1 Re1 123.32(17) . . ?
C10 N1 Re1 116.76(18) . . ?
C10 N1 C4 119.6(2) . . ?
C15 N2 Re1 113.12(16) . . ?
C18 N2 Re1 128.63(18) . . ?
C18 N2 C15 118.1(2) . . ?
C24 N4 Re1 121.80(18) . . ?
C28 N4 Re1 122.71(18) . . ?
C28 N4 C24 115.2(2) . . ?
C26 N5 C29 120.6(3) . . ?
C26 N5 C30 120.5(3) . . ?
C30 N5 C29 118.8(2) . . ?
O1 C1 Re1 178.7(3) . . ?
O2 C2 Re1 176.3(3) . . ?
O3 C3 Re1 178.3(3) . . ?
C5 C4 N1 125.1(5) . . ?
C5 C4 C9 117.8(6) . . ?
C9 C4 N1 116.9(5) . . ?
C5A C4 N1 114.2(5) . . ?
C9A C4 N1 127.5(6) . . ?
C9A C4 C5A 118.4(6) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(8) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.5(7) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C4 C5A H5A 120.0 . . ?
C6A C5A C4 120.1(8) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.9(8) . . ?
C7A C6A H6A 120.6 . . ?
C6A C7A H7A 119.9 . . ?
C8A C7A C6A 120.2(7) . . ?
C8A C7A H7A 119.9 . . ?
C7A C8A H8A 119.6 . . ?
C7A C8A C9A 120.7(8) . . ?
C9A C8A H8A 119.6 . . ?
C4 C9A C8A 121.7(8) . . ?
C4 C9A H9A 119.2 . . ?
C8A C9A H9A 119.2 . . ?
N1 C10 C11 126.4(3) . . ?
N1 C10 C15 117.2(2) . . ?
C11 C10 C15 116.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.2(3) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 H13 121.1 . . ?
C12 C13 C14 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 C16 122.2(3) . . ?
C16 C14 C15 117.5(2) . . ?
N2 C15 C10 116.7(2) . . ?
N2 C15 C14 122.2(2) . . ?
C14 C15 C10 121.0(2) . . ?
C14 C16 H16 120.7 . . ?
C17 C16 C14 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
N2 C18 C17 121.8(3) . . ?
N2 C18 C19 122.2(2) . . ?
C17 C18 C19 116.0(2) . . ?
C20 C19 C18 116.4(14) . . ?
N3 C19 C18 118.6(12) . . ?
N3 C19 C20 125.1(16) . . ?
C20A C19 C18 122.5(3) . . ?
N3A C19 C18 113.9(3) . . ?
N3A C19 C20A 123.1(3) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 118.7 . . ?
N3 C23 C22 123(2) . . ?
N3 C23 H23 118.7 . . ?
C19 N3 C23 115.3(19) . . ?
C19 C20A H20A 120.7 . . ?
C19 C20A C21A 118.5(4) . . ?
C21A C20A H20A 120.7 . . ?
C20A C21A H21A 120.5 . . ?
C22A C21A C20A 119.0(4) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 120.8 . . ?
C21A C22A C23A 118.4(4) . . ?
C23A C22A H22A 120.8 . . ?
C22A C23A H23A 117.8 . . ?
N3A C23A C22A 124.3(4) . . ?
N3A C23A H23A 117.8 . . ?
C23A N3A C19 116.6(3) . . ?
N4 C24 H24 117.8 . . ?
N4 C24 C25 124.3(3) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
N5 C26 C25 122.5(3) . . ?
N5 C26 C27 122.3(3) . . ?
C25 C26 C27 115.1(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
N4 C28 C27 123.9(3) . . ?
N4 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2S_1 C1S_1 H1S_1 120.0 . . ?
C2S_1 C1S_1 C6S_1 120.0 . . ?
C6S_1 C1S_1 H1S_1 120.0 . . ?
C1S_1 C2S_1 H2S_1 120.0 . . ?
C1S_1 C2S_1 C3S_1 120.0 . . ?
C3S_1 C2S_1 H2S_1 120.0 . . ?
C2S_1 C3S_1 H3S_1 120.0 . . ?
C4S_1 C3S_1 C2S_1 120.0 . . ?
C4S_1 C3S_1 H3S_1 120.0 . . ?
C3S_1 C4S_1 H4S_1 120.0 . . ?
C3S_1 C4S_1 C5S_1 120.0 . . ?
C5S_1 C4S_1 H4S_1 120.0 . . ?
C4S_1 C5S_1 H5S_1 120.0 . . ?
C6S_1 C5S_1 C4S_1 120.0 . . ?
C6S_1 C5S_1 H5S_1 120.0 . . ?
C1S_1 C6S_1 H6S_1 120.0 . . ?
C5S_1 C6S_1 C1S_1 120.0 . . ?
C5S_1 C6S_1 H6S_1 120.0 . . ?
C2S_2 C1S_2 H1S_2 120.0 . . ?
C2S_2 C1S_2 C6S_2 120.0 . . ?
C6S_2 C1S_2 H1S_2 120.0 . . ?
C1S_2 C2S_2 H2S_2 120.0 . . ?
C1S_2 C2S_2 C3S_2 120.0 . . ?
C3S_2 C2S_2 H2S_2 120.0 . . ?
C2S_2 C3S_2 H3S_2 120.0 . . ?
C4S_2 C3S_2 C2S_2 120.0 . . ?
C4S_2 C3S_2 H3S_2 120.0 . . ?
C3S_2 C4S_2 H4S_2 120.0 . . ?
C3S_2 C4S_2 C5S_2 120.0 . . ?
C5S_2 C4S_2 H4S_2 120.0 . . ?
C4S_2 C5S_2 H5S_2 120.0 . . ?
C6S_2 C5S_2 C4S_2 120.0 . . ?
C6S_2 C5S_2 H5S_2 120.0 . . ?
C1S_2 C6S_2 H6S_2 120.0 . . ?
C5S_2 C6S_2 C1S_2 120.0 . . ?
C5S_2 C6S_2 H6S_2 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C4 C5 -56.2(7) . . . . ?
Re1 N1 C4 C9 118.3(8) . . . . ?
Re1 N1 C4 C5A -62.6(7) . . . . ?
Re1 N1 C4 C9A 116.2(10) . . . . ?
Re1 N1 C10 C11 -179.0(2) . . . . ?
Re1 N1 C10 C15 3.6(3) . . . . ?
Re1 N2 C15 C10 -4.2(3) . . . . ?
Re1 N2 C15 C14 176.27(19) . . . . ?
Re1 N2 C18 C17 -174.28(19) . . . . ?
Re1 N2 C18 C19 8.9(4) . . . . ?
Re1 N4 C24 C25 173.3(2) . . . . ?
Re1 N4 C28 C27 -173.7(2) . . . . ?
N1 C4 C5 C6 174.9(7) . . . . ?
N1 C4 C9 C8 -176.7(10) . . . . ?
N1 C4 C5A C6A 174.8(9) . . . . ?
N1 C4 C9A C8A -176.4(9) . . . . ?
N1 C10 C11 C12 -180.0(3) . . . . ?
N1 C10 C15 N2 0.6(4) . . . . ?
N1 C10 C15 C14 -179.9(2) . . . . ?
N2 C18 C19 C20 74(2) . . . . ?
N2 C18 C19 N3 -104(2) . . . . ?
N2 C18 C19 C20A 67.7(5) . . . . ?
N2 C18 C19 N3A -119.6(5) . . . . ?
N4 C24 C25 C26 1.0(5) . . . . ?
N5 C26 C27 C28 -180.0(3) . . . . ?
C4 N1 C10 C11 -5.3(4) . . . . ?
C4 N1 C10 C15 177.3(2) . . . . ?
C4 C5 C6 C7 -0.2(15) . . . . ?
C4 C5A C6A C7A 3.4(16) . . . . ?
C5 C4 C9 C8 -1.7(17) . . . . ?
C5 C6 C7 C8 1.4(14) . . . . ?
C6 C7 C8 C9 -2.7(15) . . . . ?
C7 C8 C9 C4 2.9(19) . . . . ?
C9 C4 C5 C6 0.4(14) . . . . ?
C5A C4 C9A C8A 2.4(19) . . . . ?
C5A C6A C7A C8A -1.0(15) . . . . ?
C6A C7A C8A C9A -0.7(16) . . . . ?
C7A C8A C9A C4 0(2) . . . . ?
C9A C4 C5A C6A -4.1(16) . . . . ?
C10 N1 C4 C5 130.5(7) . . . . ?
C10 N1 C4 C9 -55.0(8) . . . . ?
C10 N1 C4 C5A 124.0(7) . . . . ?
C10 N1 C4 C9A -57.1(11) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C10 C15 N2 -177.0(2) . . . . ?
C11 C10 C15 C14 2.4(4) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C12 C13 C14 C15 -1.7(4) . . . . ?
C12 C13 C14 C16 178.7(3) . . . . ?
C13 C14 C15 N2 179.1(2) . . . . ?
C13 C14 C15 C10 -0.4(4) . . . . ?
C13 C14 C16 C17 -178.9(3) . . . . ?
C14 C16 C17 C18 -0.2(4) . . . . ?
C15 N2 C18 C17 1.6(4) . . . . ?
C15 N2 C18 C19 -175.2(2) . . . . ?
C15 C10 C11 C12 -2.6(4) . . . . ?
C15 C14 C16 C17 1.5(4) . . . . ?
C16 C14 C15 N2 -1.3(4) . . . . ?
C16 C14 C15 C10 179.2(2) . . . . ?
C16 C17 C18 N2 -1.4(4) . . . . ?
C16 C17 C18 C19 175.5(3) . . . . ?
C17 C18 C19 C20 -102(2) . . . . ?
C17 C18 C19 N3 79(2) . . . . ?
C17 C18 C19 C20A -109.3(4) . . . . ?
C17 C18 C19 N3A 63.4(5) . . . . ?
C18 N2 C15 C10 179.2(2) . . . . ?
C18 N2 C15 C14 -0.3(4) . . . . ?
C18 C19 C20 C21 -178(2) . . . . ?
C18 C19 N3 C23 -175(2) . . . . ?
C18 C19 C20A C21A 169.7(5) . . . . ?
C18 C19 N3A C23A -170.7(3) . . . . ?
C19 C20 C21 C22 -9(5) . . . . ?
C19 C20A C21A C22A 1.1(9) . . . . ?
C20 C19 N3 C23 7(4) . . . . ?
C20 C21 C22 C23 9(5) . . . . ?
C21 C22 C23 N3 -1(5) . . . . ?
C22 C23 N3 C19 -6(4) . . . . ?
N3 C19 C20 C21 1(3) . . . . ?
C20A C19 N3A C23A 1.9(6) . . . . ?
C20A C21A C22A C23A 0.4(9) . . . . ?
C21A C22A C23A N3A -0.8(8) . . . . ?
C22A C23A N3A C19 -0.3(7) . . . . ?
N3A C19 C20A C21A -2.3(7) . . . . ?
C24 N4 C28 C27 0.4(4) . . . . ?
C24 C25 C26 N5 179.6(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 N4 -0.2(5) . . . . ?
C28 N4 C24 C25 -0.9(4) . . . . ?
C29 N5 C26 C25 3.8(4) . . . . ?
C29 N5 C26 C27 -176.0(3) . . . . ?
C30 N5 C26 C25 -179.7(3) . . . . ?
C30 N5 C26 C27 0.5(5) . . . . ?
C1S_1 C2S_1 C3S_1 C4S_1 0.0 . . . . ?
C2S_1 C1S_1 C6S_1 C5S_1 0.0 . . . . ?
C2S_1 C3S_1 C4S_1 C5S_1 0.0 . . . . ?
C3S_1 C4S_1 C5S_1 C6S_1 0.0 . . . . ?
C4S_1 C5S_1 C6S_1 C1S_1 0.0 . . . . ?
C6S_1 C1S_1 C2S_1 C3S_1 0.0 . . . . ?
C1S_2 C2S_2 C3S_2 C4S_2 0.0 . . . . ?
C2S_2 C1S_2 C6S_2 C5S_2 0.0 . . . . ?
C2S_2 C3S_2 C4S_2 C5S_2 0.0 . . . . ?
C3S_2 C4S_2 C5S_2 C6S_2 0.0 . . . . ?
C4S_2 C5S_2 C6S_2 C1S_2 0.0 . . . . ?
C6S_2 C1S_2 C2S_2 C3S_2 0.0 . . . . ?

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

data_mo_20220412zd_n62_0m
_database_code_depnum_ccdc_archive 'CCDC 2175398'
loop_
_audit_author_name
_audit_author_address
'Benjamin S. Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H17 Cl N3 O3 Re), 3(C H4 O)'
_chemical_formula_sum            'C51 H46 Cl2 N6 O9 Re2'
_chemical_formula_weight         1330.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6487(7)
_cell_length_b                   14.8830(10)
_cell_length_c                   17.1392(12)
_cell_angle_alpha                73.3670(10)
_cell_angle_beta                 79.1560(10)
_cell_angle_gamma                76.0790(10)
_cell_volume                     2505.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.614
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.424
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1300
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0990
-1.00 -1.00 0.00 0.1070
1.00 1.00 1.00 0.0910
-1.00 -1.00 -1.00 0.0780
0.00 -1.00 1.00 0.0560
0.00 -1.00 0.00 0.0380
0.00 1.00 0.00 0.0480
0.00 -1.00 -1.00 0.0190
0.00 1.00 1.00 0.0360
1.00 -1.00 1.00 0.0790
-1.00 1.00 -1.00 0.0650
-1.00 1.00 1.00 0.0830
0.00 0.00 -1.00 0.0280
0.00 0.00 1.00 0.0600
1.00 0.00 1.00 0.0860
1.00 0.00 -1.00 0.0800
1.00 0.00 0.00 0.0890
-1.00 1.00 0.00 0.0710

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48489
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.798
_diffrn_reflns_theta_min         1.250
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8740
_reflns_number_total             11853
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      0.997
_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)+(0.0181P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0622
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C1S(H1SA,H1SB,H1SC), C1S(H1SA,H1SB,
 H1SC), C1S(H1SA,H1SB,H1SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O1S(H1S), O1S(H1S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.74140(2) 0.31443(2) 0.19086(2) 0.01652(5) Uani 1 1 d . . . . .
Cl1 Cl 0.91454(11) 0.40423(8) 0.18709(6) 0.0259(3) Uani 1 1 d . . . . .
O1 O 0.8864(3) 0.1363(2) 0.30430(19) 0.0358(9) Uani 1 1 d . . . . .
O2 O 0.6129(3) 0.3853(2) 0.3421(2) 0.0379(9) Uani 1 1 d . . . . .
O3 O 0.5150(3) 0.2134(3) 0.2118(2) 0.0379(9) Uani 1 1 d . . . . .
N1 N 0.6613(4) 0.4430(2) 0.1043(2) 0.0213(8) Uani 1 1 d . . . . .
N2 N 0.8515(3) 0.3042(2) 0.0679(2) 0.0177(8) Uani 1 1 d . . . . .
N3 N 0.8196(3) 0.1090(2) 0.1182(2) 0.0198(8) Uani 1 1 d . . . . .
C1 C 0.8318(4) 0.2023(3) 0.2604(3) 0.0232(10) Uani 1 1 d . . . . .
C2 C 0.6594(4) 0.3562(3) 0.2857(3) 0.0248(11) Uani 1 1 d . . . . .
C3 C 0.6020(5) 0.2515(3) 0.2006(3) 0.0251(11) Uani 1 1 d . . . . .
C4 C 0.5500(5) 0.5050(3) 0.1191(3) 0.0333(12) Uani 1 1 d . . . . .
H4 H 0.496211 0.488867 0.168275 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5129(6) 0.5908(4) 0.0644(4) 0.0473(16) Uani 1 1 d . . . . .
H5 H 0.434767 0.631478 0.076158 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5918(6) 0.6160(4) -0.0077(4) 0.0447(15) Uani 1 1 d . . . . .
H6 H 0.569116 0.674550 -0.045026 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7055(6) 0.5531(4) -0.0240(3) 0.0381(14) Uani 1 1 d . . . . .
H7 H 0.760180 0.568982 -0.072803 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7388(5) 0.4662(3) 0.0323(3) 0.0228(10) Uani 1 1 d . . . . .
C9 C 0.8532(4) 0.3921(3) 0.0191(2) 0.0210(10) Uani 1 1 d . . . . .
C10 C 0.9607(5) 0.4138(4) -0.0395(3) 0.0314(12) Uani 1 1 d . . . . .
H10 H 0.956153 0.474288 -0.075540 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0699(5) 0.3464(4) -0.0431(3) 0.0362(13) Uani 1 1 d . . . . .
H11 H 1.144976 0.362587 -0.076336 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0712(4) 0.2517(4) 0.0031(3) 0.0292(11) Uani 1 1 d . . . . .
C13 C 1.1795(5) 0.1769(4) -0.0023(3) 0.0421(14) Uani 1 1 d . . . . .
H13 H 1.257076 0.190827 -0.033589 0.051 Uiso 1 1 calc R U . . .
C14 C 1.1727(5) 0.0860(4) 0.0368(4) 0.0460(15) Uani 1 1 d . . . . .
H14 H 1.246558 0.037812 0.035949 0.055 Uiso 1 1 calc R U . . .
C15 C 1.0521(5) 0.0640(4) 0.0795(3) 0.0334(12) Uani 1 1 d . . . . .
H15 H 1.046878 0.000304 0.103623 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9443(4) 0.1327(3) 0.0865(3) 0.0218(10) Uani 1 1 d . . . . .
C17 C 0.9543(4) 0.2304(3) 0.0542(3) 0.0218(10) Uani 1 1 d . . . . .
C18 C 0.7337(4) 0.1232(3) 0.0596(3) 0.0182(9) Uani 1 1 d . . . . .
C19 C 0.7627(5) 0.1651(3) -0.0239(3) 0.0256(11) Uani 1 1 d . . . . .
H19 H 0.840101 0.187356 -0.043229 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6770(5) 0.1735(3) -0.0778(3) 0.0333(12) Uani 1 1 d . . . . .
H20 H 0.698044 0.200993 -0.133388 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5614(5) 0.1421(4) -0.0515(3) 0.0370(13) Uani 1 1 d . . . . .
H21 H 0.503948 0.149306 -0.088571 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5318(5) 0.1001(4) 0.0303(3) 0.0365(13) Uani 1 1 d . . . . .
H22 H 0.454530 0.077499 0.048613 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6160(4) 0.0910(3) 0.0857(3) 0.0266(11) Uani 1 1 d . . . . .
H23 H 0.594065 0.063075 0.141066 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8133(5) 0.0258(3) 0.1884(3) 0.0349(13) Uani 1 1 d . . . . .
H24A H 0.821863 -0.030183 0.169112 0.052 Uiso 1 1 calc R U . . .
H24B H 0.731117 0.035938 0.222295 0.052 Uiso 1 1 calc R U . . .
H24C H 0.882942 0.016955 0.219960 0.052 Uiso 1 1 calc R U . . .
Re2 Re 0.50448(2) 0.23415(2) 0.66934(2) 0.02004(5) Uani 1 1 d . . . . .
Cl2 Cl 0.31730(12) 0.16708(9) 0.65820(7) 0.0324(3) Uani 1 1 d . . . . .
O4 O 0.6059(4) 0.0388(3) 0.7827(2) 0.0458(10) Uani 1 1 d . . . . .
O5 O 0.3537(4) 0.3060(3) 0.8168(2) 0.0461(10) Uani 1 1 d . . . . .
O6 O 0.7242(3) 0.3148(2) 0.6989(2) 0.0366(9) Uani 1 1 d . . . . .
N4 N 0.4187(3) 0.3569(3) 0.5804(2) 0.0215(8) Uani 1 1 d . . . . .
N5 N 0.5754(3) 0.2021(2) 0.5466(2) 0.0191(8) Uani 1 1 d . . . . .
N6 N 0.8258(4) 0.1339(3) 0.6071(2) 0.0234(9) Uani 1 1 d . . . . .
C25 C 0.5707(5) 0.1123(4) 0.7401(3) 0.0275(11) Uani 1 1 d . . . . .
C26 C 0.4109(5) 0.2761(3) 0.7623(3) 0.0295(12) Uani 1 1 d . . . . .
C27 C 0.6437(5) 0.2850(3) 0.6834(3) 0.0249(11) Uani 1 1 d . . . . .
C28 C 0.3586(5) 0.4424(3) 0.5948(3) 0.0353(13) Uani 1 1 d . . . . .
H28 H 0.363223 0.453453 0.644874 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2908(5) 0.5139(4) 0.5386(3) 0.0405(14) Uani 1 1 d . . . . .
H29 H 0.251380 0.572466 0.550144 0.049 Uiso 1 1 calc R U . . .
C30 C 0.2822(5) 0.4974(3) 0.4650(3) 0.0345(12) Uani 1 1 d . . . . .
H30 H 0.234676 0.544142 0.426735 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3447(4) 0.4108(3) 0.4483(3) 0.0269(11) Uani 1 1 d . . . . .
H31 H 0.340845 0.398979 0.398406 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4132(4) 0.3416(3) 0.5072(3) 0.0198(10) Uani 1 1 d . . . . .
C33 C 0.4897(4) 0.2501(3) 0.4937(2) 0.0211(10) Uani 1 1 d . . . . .
C34 C 0.4700(4) 0.2146(3) 0.4296(3) 0.0238(10) Uani 1 1 d . . . . .
H34 H 0.413309 0.251554 0.392020 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5341(4) 0.1270(3) 0.4237(3) 0.0271(11) Uani 1 1 d . . . . .
H35 H 0.515188 0.100392 0.385405 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6308(5) 0.0744(3) 0.4755(3) 0.0259(11) Uani 1 1 d . . . . .
C37 C 0.7031(5) -0.0163(3) 0.4698(3) 0.0333(12) Uani 1 1 d . . . . .
H37 H 0.683205 -0.046345 0.434257 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8021(5) -0.0604(3) 0.5160(3) 0.0348(13) Uani 1 1 d . . . . .
H38 H 0.843986 -0.122937 0.515949 0.042 Uiso 1 1 calc R U . . .
C39 C 0.8414(5) -0.0120(3) 0.5637(3) 0.0308(12) Uani 1 1 d . . . . .
H39 H 0.913867 -0.040939 0.591224 0.037 Uiso 1 1 calc R U . . .
C40 C 0.7742(4) 0.0779(3) 0.5705(3) 0.0226(10) Uani 1 1 d . . . . .
C41 C 0.6581(4) 0.1184(3) 0.5321(2) 0.0189(10) Uani 1 1 d . . . . .
C42 C 0.8932(4) 0.2029(3) 0.5517(3) 0.0215(10) Uani 1 1 d . . . . .
C43 C 0.9716(4) 0.2467(3) 0.5803(3) 0.0301(12) Uani 1 1 d . . . . .
H43 H 0.976610 0.232232 0.636264 0.036 Uiso 1 1 calc R U . . .
C44 C 1.0411(5) 0.3107(4) 0.5266(3) 0.0387(13) Uani 1 1 d . . . . .
H44 H 1.092868 0.338826 0.546799 0.046 Uiso 1 1 calc R U . . .
C45 C 1.0358(5) 0.3342(4) 0.4432(3) 0.0382(13) Uani 1 1 d . . . . .
H45 H 1.084488 0.376914 0.407331 0.046 Uiso 1 1 calc R U . . .
C46 C 0.9577(5) 0.2937(4) 0.4141(3) 0.0328(12) Uani 1 1 d . . . . .
H46 H 0.952379 0.309658 0.358044 0.039 Uiso 1 1 calc R U . . .
C47 C 0.8861(4) 0.2288(3) 0.4674(3) 0.0246(11) Uani 1 1 d . . . . .
H47 H 0.832937 0.202336 0.446689 0.030 Uiso 1 1 calc R U . . .
C48 C 0.8881(5) 0.0815(3) 0.6824(3) 0.0347(13) Uani 1 1 d . . . . .
H48A H 0.847139 0.028348 0.711357 0.052 Uiso 1 1 calc R U . . .
H48B H 0.878049 0.123860 0.717175 0.052 Uiso 1 1 calc R U . . .
H48C H 0.979180 0.058526 0.667424 0.052 Uiso 1 1 calc R U . . .
O1S_1 O 1.2028(3) 0.2877(3) 0.1964(3) 0.0497(10) Uani 1 1 d . . . A 1
H1S_1 H 1.125861 0.313216 0.193403 0.074 Uiso 1 1 calc R U . A 1
C1S_1 C 1.2150(6) 0.1882(4) 0.2193(4) 0.0612(19) Uani 1 1 d . . . A 1
H1SA_1 H 1.164237 0.170036 0.187797 0.092 Uiso 1 1 calc R U . A 1
H1SB_1 H 1.184200 0.167938 0.276667 0.092 Uiso 1 1 calc R U . A 1
H1SC_1 H 1.304993 0.158476 0.209209 0.092 Uiso 1 1 calc R U . A 1
O1S_2 O 1.3176(3) 0.3975(3) 0.2583(2) 0.0449(10) Uani 1 1 d . . . B 1
H1S_2 H 1.288197 0.353939 0.252754 0.067 Uiso 1 1 calc R U . B 1
C1S_2 C 1.2246(6) 0.4830(4) 0.2429(3) 0.0463(15) Uani 1 1 d . . . B 1
H1SA_2 H 1.239778 0.516903 0.186276 0.070 Uiso 1 1 calc R U . B 1
H1SB_2 H 1.231580 0.521960 0.277257 0.070 Uiso 1 1 calc R U . B 1
H1SC_2 H 1.138741 0.468682 0.254498 0.070 Uiso 1 1 calc R U . B 1
O1S_3 O 0.0546(5) 0.2121(4) 0.7836(3) 0.0943(18) Uani 1 1 d . . . C 1
H1S_3 H 0.117085 0.195612 0.751120 0.141 Uiso 1 1 calc R U . C 1
C1S_3 C 0.0241(8) 0.3113(5) 0.7669(5) 0.097(3) Uani 1 1 d . . . C 1
H1SA_3 H 0.007144 0.337543 0.710937 0.145 Uiso 1 1 calc R U . C 1
H1SB_3 H 0.096116 0.334353 0.775281 0.145 Uiso 1 1 calc R U . C 1
H1SC_3 H -0.051909 0.330698 0.802931 0.145 Uiso 1 1 calc R U . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.5062(11) . ?
Re1 N1 2.158(3) . ?
Re1 N2 2.237(3) . ?
Re1 C1 1.911(5) . ?
Re1 C2 1.890(5) . ?
Re1 C3 1.896(5) . ?
O1 C1 1.156(5) . ?
O2 C2 1.151(5) . ?
O3 C3 1.158(5) . ?
N1 C4 1.347(6) . ?
N1 C8 1.354(5) . ?
N2 C9 1.339(5) . ?
N2 C17 1.390(5) . ?
N3 C16 1.424(5) . ?
N3 C18 1.422(5) . ?
N3 C24 1.464(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(6) . ?
C8 C9 1.463(6) . ?
C9 C10 1.409(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(7) . ?
C12 C13 1.407(7) . ?
C12 C17 1.428(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.415(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(6) . ?
C16 C17 1.422(6) . ?
C18 C19 1.396(6) . ?
C18 C23 1.399(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Re2 Cl2 2.4930(12) . ?
Re2 N4 2.149(4) . ?
Re2 N5 2.242(3) . ?
Re2 C25 1.924(5) . ?
Re2 C26 1.896(5) . ?
Re2 C27 1.899(5) . ?
O4 C25 1.148(5) . ?
O5 C26 1.156(5) . ?
O6 C27 1.157(5) . ?
N4 C28 1.349(6) . ?
N4 C32 1.352(5) . ?
N5 C33 1.338(5) . ?
N5 C41 1.398(5) . ?
N6 C40 1.427(5) . ?
N6 C42 1.418(5) . ?
N6 C48 1.487(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(6) . ?
C32 C33 1.466(6) . ?
C33 C34 1.415(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.341(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.421(6) . ?
C36 C37 1.403(6) . ?
C36 C41 1.420(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.405(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(6) . ?
C40 C41 1.431(6) . ?
C42 C43 1.400(6) . ?
C42 C47 1.397(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.370(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O1S_1 H1S_1 0.8200 . ?
O1S_1 C1S_1 1.399(6) . ?
C1S_1 H1SA_1 0.9600 . ?
C1S_1 H1SB_1 0.9600 . ?
C1S_1 H1SC_1 0.9600 . ?
O1S_2 H1S_2 0.8200 . ?
O1S_2 C1S_2 1.403(6) . ?
C1S_2 H1SA_2 0.9600 . ?
C1S_2 H1SB_2 0.9600 . ?
C1S_2 H1SC_2 0.9600 . ?
O1S_3 H1S_3 0.8200 . ?
O1S_3 C1S_3 1.390(8) . ?
C1S_3 H1SA_3 0.9600 . ?
C1S_3 H1SB_3 0.9600 . ?
C1S_3 H1SC_3 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
N1 Re1 Cl1 84.18(10) . . ?
N1 Re1 N2 74.04(13) . . ?
N2 Re1 Cl1 81.24(9) . . ?
C1 Re1 Cl1 90.91(13) . . ?
C1 Re1 N1 173.31(16) . . ?
C1 Re1 N2 100.77(16) . . ?
C2 Re1 Cl1 86.43(14) . . ?
C2 Re1 N1 95.60(17) . . ?
C2 Re1 N2 164.58(16) . . ?
C2 Re1 C1 88.60(19) . . ?
C2 Re1 C3 88.83(19) . . ?
C3 Re1 Cl1 175.19(14) . . ?
C3 Re1 N1 95.43(16) . . ?
C3 Re1 N2 103.29(16) . . ?
C3 Re1 C1 89.84(19) . . ?
C4 N1 Re1 125.8(3) . . ?
C4 N1 C8 118.7(4) . . ?
C8 N1 Re1 115.1(3) . . ?
C9 N2 Re1 109.6(3) . . ?
C9 N2 C17 118.2(4) . . ?
C17 N2 Re1 125.0(3) . . ?
C16 N3 C24 117.4(4) . . ?
C18 N3 C16 116.2(3) . . ?
C18 N3 C24 115.8(3) . . ?
O1 C1 Re1 177.7(4) . . ?
O2 C2 Re1 176.5(4) . . ?
O3 C3 Re1 175.5(4) . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C5 122.5(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
N1 C8 C7 120.4(5) . . ?
N1 C8 C9 114.9(4) . . ?
C7 C8 C9 124.6(4) . . ?
N2 C9 C8 116.2(4) . . ?
N2 C9 C10 122.4(4) . . ?
C10 C9 C8 121.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 122.9(5) . . ?
C11 C12 C17 117.9(4) . . ?
C13 C12 C17 119.1(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 N3 121.2(4) . . ?
C15 C16 C17 119.0(4) . . ?
C17 C16 N3 119.5(4) . . ?
N2 C17 C12 120.0(4) . . ?
N2 C17 C16 121.7(4) . . ?
C16 C17 C12 118.2(4) . . ?
C19 C18 N3 123.3(4) . . ?
C19 C18 C23 117.8(4) . . ?
C23 C18 N3 118.9(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 Re2 Cl2 83.89(10) . . ?
N4 Re2 N5 73.92(13) . . ?
N5 Re2 Cl2 81.66(9) . . ?
C25 Re2 Cl2 88.26(15) . . ?
C25 Re2 N4 170.64(17) . . ?
C25 Re2 N5 99.95(16) . . ?
C26 Re2 Cl2 90.65(15) . . ?
C26 Re2 N4 95.35(17) . . ?
C26 Re2 N5 167.33(16) . . ?
C26 Re2 C25 89.80(19) . . ?
C26 Re2 C27 86.7(2) . . ?
C27 Re2 Cl2 177.14(13) . . ?
C27 Re2 N4 97.38(16) . . ?
C27 Re2 N5 101.14(16) . . ?
C27 Re2 C25 90.70(19) . . ?
C28 N4 Re2 125.6(3) . . ?
C28 N4 C32 118.5(4) . . ?
C32 N4 Re2 115.5(3) . . ?
C33 N5 Re2 110.3(3) . . ?
C33 N5 C41 118.0(4) . . ?
C41 N5 Re2 126.3(3) . . ?
C40 N6 C48 116.1(4) . . ?
C42 N6 C40 115.7(3) . . ?
C42 N6 C48 114.5(4) . . ?
O4 C25 Re2 177.6(4) . . ?
O5 C26 Re2 176.9(4) . . ?
O6 C27 Re2 174.2(4) . . ?
N4 C28 H28 118.7 . . ?
N4 C28 C29 122.7(5) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(4) . . ?
C32 C31 H31 120.5 . . ?
N4 C32 C31 121.5(4) . . ?
N4 C32 C33 115.1(4) . . ?
C31 C32 C33 123.3(4) . . ?
N5 C33 C32 116.0(4) . . ?
N5 C33 C34 122.8(4) . . ?
C34 C33 C32 121.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 122.5(4) . . ?
C37 C36 C41 119.7(4) . . ?
C41 C36 C35 117.8(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.4 . . ?
N6 C40 C41 120.0(4) . . ?
C39 C40 N6 121.3(4) . . ?
C39 C40 C41 118.4(4) . . ?
N5 C41 C36 120.1(4) . . ?
N5 C41 C40 121.3(4) . . ?
C36 C41 C40 118.6(4) . . ?
C43 C42 N6 120.5(4) . . ?
C47 C42 N6 122.0(4) . . ?
C47 C42 C43 117.5(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.4(5) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.9(5) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C47 C46 H46 119.6 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.8(4) . . ?
C46 C47 H47 119.6 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1S_1 O1S_1 H1S_1 109.5 . . ?
O1S_1 C1S_1 H1SA_1 109.5 . . ?
O1S_1 C1S_1 H1SB_1 109.5 . . ?
O1S_1 C1S_1 H1SC_1 109.5 . . ?
H1SA_1 C1S_1 H1SB_1 109.5 . . ?
H1SA_1 C1S_1 H1SC_1 109.5 . . ?
H1SB_1 C1S_1 H1SC_1 109.5 . . ?
C1S_2 O1S_2 H1S_2 109.5 . . ?
O1S_2 C1S_2 H1SA_2 109.5 . . ?
O1S_2 C1S_2 H1SB_2 109.5 . . ?
O1S_2 C1S_2 H1SC_2 109.5 . . ?
H1SA_2 C1S_2 H1SB_2 109.5 . . ?
H1SA_2 C1S_2 H1SC_2 109.5 . . ?
H1SB_2 C1S_2 H1SC_2 109.5 . . ?
C1S_3 O1S_3 H1S_3 109.5 . . ?
O1S_3 C1S_3 H1SA_3 109.5 . . ?
O1S_3 C1S_3 H1SB_3 109.5 . . ?
O1S_3 C1S_3 H1SC_3 109.5 . . ?
H1SA_3 C1S_3 H1SB_3 109.5 . . ?
H1SA_3 C1S_3 H1SC_3 109.5 . . ?
H1SB_3 C1S_3 H1SC_3 109.5 . . ?

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
Re1 N1 C4 C5 172.2(4) . . . . ?
Re1 N1 C8 C7 -171.8(3) . . . . ?
Re1 N1 C8 C9 10.2(5) . . . . ?
Re1 N2 C9 C8 -32.1(4) . . . . ?
Re1 N2 C9 C10 145.5(3) . . . . ?
Re1 N2 C17 C12 -132.9(3) . . . . ?
Re1 N2 C17 C16 50.3(5) . . . . ?
N1 C4 C5 C6 -0.9(8) . . . . ?
N1 C8 C9 N2 15.9(5) . . . . ?
N1 C8 C9 C10 -161.7(4) . . . . ?
N2 C9 C10 C11 -5.2(7) . . . . ?
N3 C16 C17 N2 13.7(6) . . . . ?
N3 C16 C17 C12 -163.1(4) . . . . ?
N3 C18 C19 C20 177.6(4) . . . . ?
N3 C18 C23 C22 -177.5(4) . . . . ?
C4 N1 C8 C7 1.7(6) . . . . ?
C4 N1 C8 C9 -176.2(4) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 N1 -1.3(7) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
C7 C8 C9 N2 -161.9(4) . . . . ?
C7 C8 C9 C10 20.4(7) . . . . ?
C8 N1 C4 C5 -0.6(7) . . . . ?
C8 C9 C10 C11 172.2(4) . . . . ?
C9 N2 C17 C12 14.4(6) . . . . ?
C9 N2 C17 C16 -162.4(4) . . . . ?
C9 C10 C11 C12 8.7(7) . . . . ?
C10 C11 C12 C13 175.5(5) . . . . ?
C10 C11 C12 C17 -0.9(7) . . . . ?
C11 C12 C13 C14 -173.6(5) . . . . ?
C11 C12 C17 N2 -10.9(6) . . . . ?
C11 C12 C17 C16 166.0(4) . . . . ?
C12 C13 C14 C15 4.5(8) . . . . ?
C13 C12 C17 N2 172.6(4) . . . . ?
C13 C12 C17 C16 -10.5(6) . . . . ?
C13 C14 C15 C16 -4.0(8) . . . . ?
C14 C15 C16 N3 170.1(4) . . . . ?
C14 C15 C16 C17 -3.9(7) . . . . ?
C15 C16 C17 N2 -172.1(4) . . . . ?
C15 C16 C17 C12 11.0(6) . . . . ?
C16 N3 C18 C19 -5.1(6) . . . . ?
C16 N3 C18 C23 172.6(4) . . . . ?
C17 N2 C9 C8 176.0(4) . . . . ?
C17 N2 C9 C10 -6.4(6) . . . . ?
C17 C12 C13 C14 2.8(8) . . . . ?
C18 N3 C16 C15 -103.1(5) . . . . ?
C18 N3 C16 C17 70.9(5) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C18 C23 C22 0.3(7) . . . . ?
C19 C20 C21 C22 -1.1(8) . . . . ?
C20 C21 C22 C23 1.2(8) . . . . ?
C21 C22 C23 C18 -0.8(7) . . . . ?
C23 C18 C19 C20 -0.1(7) . . . . ?
C24 N3 C16 C15 40.3(6) . . . . ?
C24 N3 C16 C17 -145.7(4) . . . . ?
C24 N3 C18 C19 -149.0(4) . . . . ?
C24 N3 C18 C23 28.7(6) . . . . ?
Re2 N4 C28 C29 -171.1(4) . . . . ?
Re2 N4 C32 C31 171.1(3) . . . . ?
Re2 N4 C32 C33 -11.9(5) . . . . ?
Re2 N5 C33 C32 29.7(4) . . . . ?
Re2 N5 C33 C34 -148.5(3) . . . . ?
Re2 N5 C41 C36 136.4(3) . . . . ?
Re2 N5 C41 C40 -46.5(5) . . . . ?
N4 C28 C29 C30 0.9(8) . . . . ?
N4 C32 C33 N5 -13.1(6) . . . . ?
N4 C32 C33 C34 165.1(4) . . . . ?
N5 C33 C34 C35 3.7(7) . . . . ?
N6 C40 C41 N5 -16.1(6) . . . . ?
N6 C40 C41 C36 161.0(4) . . . . ?
N6 C42 C43 C44 177.4(4) . . . . ?
N6 C42 C47 C46 -177.2(4) . . . . ?
C28 N4 C32 C31 -1.7(6) . . . . ?
C28 N4 C32 C33 175.2(4) . . . . ?
C28 C29 C30 C31 -1.8(8) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C30 C31 C32 N4 0.8(7) . . . . ?
C30 C31 C32 C33 -175.9(4) . . . . ?
C31 C32 C33 N5 163.8(4) . . . . ?
C31 C32 C33 C34 -18.0(7) . . . . ?
C32 N4 C28 C29 0.9(7) . . . . ?
C32 C33 C34 C35 -174.4(4) . . . . ?
C33 N5 C41 C36 -14.7(6) . . . . ?
C33 N5 C41 C40 162.3(4) . . . . ?
C33 C34 C35 C36 -6.6(7) . . . . ?
C34 C35 C36 C37 -178.0(4) . . . . ?
C34 C35 C36 C41 -1.0(6) . . . . ?
C35 C36 C37 C38 174.5(4) . . . . ?
C35 C36 C41 N5 11.9(6) . . . . ?
C35 C36 C41 C40 -165.3(4) . . . . ?
C36 C37 C38 C39 -6.3(7) . . . . ?
C37 C36 C41 N5 -171.0(4) . . . . ?
C37 C36 C41 C40 11.8(6) . . . . ?
C37 C38 C39 C40 5.5(7) . . . . ?
C38 C39 C40 N6 -169.3(4) . . . . ?
C38 C39 C40 C41 4.0(7) . . . . ?
C39 C40 C41 N5 170.4(4) . . . . ?
C39 C40 C41 C36 -12.5(6) . . . . ?
C40 N6 C42 C43 -165.9(4) . . . . ?
C40 N6 C42 C47 13.2(6) . . . . ?
C41 N5 C33 C32 -174.8(4) . . . . ?
C41 N5 C33 C34 7.0(6) . . . . ?
C41 C36 C37 C38 -2.4(7) . . . . ?
C42 N6 C40 C39 96.7(5) . . . . ?
C42 N6 C40 C41 -76.5(5) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C43 C42 C47 C46 1.8(7) . . . . ?
C43 C44 C45 C46 1.1(8) . . . . ?
C44 C45 C46 C47 -0.9(8) . . . . ?
C45 C46 C47 C42 -0.6(7) . . . . ?
C47 C42 C43 C44 -1.7(7) . . . . ?
C48 N6 C40 C39 -41.7(6) . . . . ?
C48 N6 C40 C41 145.1(4) . . . . ?
C48 N6 C42 C43 -26.8(6) . . . . ?
C48 N6 C42 C47 152.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hot methanol'
