# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1995928'
loop_
_audit_author_name
_audit_author_address
'Junichi Yanagiswa'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C64 H88 N36 Re4'
_chemical_formula_moiety         'C64 H88 N36 Re4'
_chemical_formula_weight         2106.47
_chemical_melting_point          489

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.9432(4)
_cell_length_b                   14.8675(3)
_cell_length_c                   21.0174(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.024(3)
_cell_angle_gamma                90.0000
_cell_volume                     4118.95(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11164
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      24.86
_cell_measurement_temperature    343
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048.00
_exptl_absorpt_coefficient_mu    5.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      343
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            37520
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7816
_reflns_number_gt                6096
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0853
_refine_ls_number_restraints     199
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7816
_refine_ls_number_parameters     533
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0476P)²+2.8393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.0185 7.2310
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.51481(2) 0.26008(2) 0.42719(2) 0.03785(11) Uani 1 1 d . . . . .
Re2 Re 0.24058(2) 0.43196(2) 0.53472(2) 0.03948(11) Uani 1 1 d . . . . .
N1 N 0.4460(5) 0.1671(5) 0.4078(4) 0.059(2) Uani 1 1 d . . . . .
N2 N 0.6949(6) 0.1987(6) 0.3680(4) 0.085(3) Uani 1 1 d . . . . .
N3 N 0.6689(7) 0.1970(6) 0.5743(4) 0.087(3) Uani 1 1 d . . . . .
N4 N 0.4134(7) 0.3684(6) 0.2851(4) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.3639(5) 0.3597(4) 0.4957(3) 0.0436(16) Uani 1 1 d . . . . .
N6 N 0.1570(5) 0.4857(5) 0.5617(4) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.1299(7) 0.4594(7) 0.3745(5) 0.090(3) Uani 1 1 d . . . . .
N8 N 0.3864(5) 0.6060(4) 0.5467(3) 0.0456(16) Uani 1 1 d . . . . .
N9 N 0.3882(7) 0.3705(6) 0.6831(4) 0.074(2) Uani 1 1 d . . . . .
N10 N 0.1373(7) 0.2323(5) 0.5222(5) 0.080(3) Uani 1 1 d . . . . .
N11 N 0.4290(6) 0.2015(5) 0.0900(4) 0.062(2) Uani 1 1 d . . . . .
N12 N 0.5439(6) 0.1453(5) 0.1764(4) 0.062(2) Uani 1 1 d . . . . .
N13 N 0.1546(6) 0.0893(5) 0.1729(4) 0.0581(19) Uani 1 1 d . U . . .
N14A N 0.182(3) 0.118(3) 0.2761(18) 0.090(8) Uani 0.43(2) 1 d D U P A 1
N14B N 0.1950(19) 0.154(2) 0.2702(12) 0.089(8) Uani 0.57(2) 1 d . U P A 2
N15 N 0.7908(11) 0.3423(7) 0.2883(6) 0.116(3) Uani 1 1 d . U . . .
N16 N 0.6538(10) 0.4047(8) 0.2171(7) 0.118(3) Uani 1 1 d . U . . .
N17 N 0.5555(10) 0.1012(7) 0.6625(6) 0.116(3) Uani 1 1 d D U . . .
N18 N 0.4166(11) 0.0730(7) 0.5725(7) 0.123(3) Uani 1 1 d . U . . .
C1 C 0.6321(7) 0.2219(6) 0.3888(5) 0.055(2) Uani 1 1 d . . . . .
C2 C 0.6128(7) 0.2202(6) 0.5242(5) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.4473(6) 0.3316(6) 0.3353(4) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.4184(5) 0.3270(5) 0.4722(4) 0.0366(17) Uani 1 1 d . . . . .
C5 C 0.1689(6) 0.4510(6) 0.4313(5) 0.054(2) Uani 1 1 d . . . . .
C6 C 0.3362(6) 0.5439(5) 0.5405(4) 0.0381(18) Uani 1 1 d . . . . .
C7 C 0.3381(7) 0.3914(6) 0.6305(4) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.1750(7) 0.3023(6) 0.5249(4) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.3709(9) 0.2212(8) 0.0212(5) 0.097(4) Uani 1 1 d . . . . .
H9A H 0.3901 0.1807 -0.0081 0.117 Uiso 1 1 calc R U . . .
H9B H 0.3838 0.2820 0.0109 0.117 Uiso 1 1 calc R U . . .
H9C H 0.2999 0.2141 0.0149 0.117 Uiso 1 1 calc R U . . .
C10 C 0.5011(7) 0.1413(6) 0.1097(5) 0.058(2) Uani 1 1 d . . . . .
H10 H 0.5197 0.1017 0.0815 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4237(8) 0.2477(7) 0.1446(6) 0.071(3) Uani 1 1 d . . . . .
H11 H 0.3794 0.2945 0.1446 0.085 Uiso 1 1 calc R U . . .
C12 C 0.4937(8) 0.2133(7) 0.1976(6) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.5070 0.2317 0.2420 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6268(9) 0.0879(8) 0.2182(6) 0.095(4) Uani 1 1 d . . . . .
H13A H 0.6798 0.1253 0.2476 0.114 Uiso 1 1 calc R U . . .
H13B H 0.6558 0.0542 0.1893 0.114 Uiso 1 1 calc R U . . .
C14 C 0.5893(12) 0.0243(10) 0.2594(7) 0.147(6) Uani 1 1 d . . . . .
H14A H 0.5498 -0.0221 0.2310 0.176 Uiso 1 1 calc R U . . .
H14B H 0.5479 0.0562 0.2805 0.176 Uiso 1 1 calc R U . . .
H14C H 0.6460 -0.0023 0.2933 0.176 Uiso 1 1 calc R U . . .
C15 C 0.0997(8) 0.0449(7) 0.1099(4) 0.073(3) Uani 1 1 d . U . . .
H15A H 0.0326 0.0297 0.1097 0.109 Uiso 1 1 calc R U . . .
H15B H 0.1349 -0.0090 0.1054 0.109 Uiso 1 1 calc R U . . .
H15C H 0.0951 0.0845 0.0730 0.109 Uiso 1 1 calc R U . . .
C16A C 0.129(2) 0.076(2) 0.2266(16) 0.063(7) Uani 0.43(2) 1 d . U P A 1
H16A H 0.0763 0.0385 0.2275 0.076 Uiso 0.43(2) 1 calc R U P A 1
C17A C 0.227(5) 0.150(4) 0.194(2) 0.17(3) Uani 0.43(2) 1 d D U P A 1
H17A H 0.2692 0.1691 0.1704 0.206 Uiso 0.43(2) 1 calc R U P A 1
C18A C 0.232(5) 0.181(3) 0.2541(19) 0.15(2) Uani 0.43(2) 1 d D U P A 1
H18A H 0.2635 0.2334 0.2757 0.176 Uiso 0.43(2) 1 calc R U P A 1
C19A C 0.180(3) 0.132(2) 0.3460(16) 0.103(10) Uani 0.43(2) 1 d . U P A 1
H19A H 0.1345 0.0885 0.3556 0.123 Uiso 0.43(2) 1 calc R U P A 1
H19B H 0.2472 0.1228 0.3779 0.123 Uiso 0.43(2) 1 calc R U P A 1
C20A C 0.147(4) 0.217(3) 0.352(2) 0.130(15) Uani 0.43(2) 1 d . U P A 1
H20A H 0.1037 0.2380 0.3095 0.196 Uiso 0.43(2) 1 calc R U P A 1
H20B H 0.2049 0.2566 0.3683 0.196 Uiso 0.43(2) 1 calc R U P A 1
H20C H 0.1108 0.2172 0.3841 0.196 Uiso 0.43(2) 1 calc R U P A 1
C16B C 0.118(2) 0.121(2) 0.2179(13) 0.095(11) Uani 0.57(2) 1 d . U P A 2
H16B H 0.0494 0.1219 0.2145 0.114 Uiso 0.57(2) 1 calc R U P A 2
C17B C 0.248(2) 0.1199(18) 0.1881(12) 0.071(6) Uani 0.57(2) 1 d . U P A 2
H17B H 0.2888 0.1156 0.1610 0.085 Uiso 0.57(2) 1 calc R U P A 2
C18B C 0.2737(15) 0.1582(13) 0.2486(10) 0.059(5) Uani 0.57(2) 1 d . U P A 2
H18B H 0.3364 0.1837 0.2716 0.071 Uiso 0.57(2) 1 calc R U P A 2
C19B C 0.187(3) 0.209(3) 0.331(2) 0.22(2) Uani 0.57(2) 1 d D U P A 2
H19C H 0.2476 0.2005 0.3697 0.261 Uiso 0.57(2) 1 calc R U P A 2
H19D H 0.1807 0.2726 0.3199 0.261 Uiso 0.57(2) 1 calc R U P A 2
C20B C 0.095(3) 0.177(5) 0.347(2) 0.34(4) Uani 0.57(2) 1 d D U P A 2
H20D H 0.1090 0.1781 0.3944 0.516 Uiso 0.57(2) 1 calc R U P A 2
H20E H 0.0798 0.1165 0.3304 0.516 Uiso 0.57(2) 1 calc R U P A 2
H20F H 0.0390 0.2154 0.3251 0.516 Uiso 0.57(2) 1 calc R U P A 2
C21 C 0.8827(14) 0.3198(11) 0.3492(8) 0.161(6) Uani 1 1 d . U . . .
H21A H 0.8810 0.2573 0.3600 0.193 Uiso 1 1 calc R U . . .
H21B H 0.8814 0.3557 0.3869 0.193 Uiso 1 1 calc R U . . .
H21C H 0.9436 0.3324 0.3390 0.193 Uiso 1 1 calc R U . . .
C22 C 0.7129(12) 0.4011(9) 0.2801(8) 0.115(4) Uani 1 1 d . U . . .
H22 H 0.7027 0.4345 0.3148 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7804(13) 0.3033(10) 0.2279(8) 0.119(4) Uani 1 1 d . U . . .
H23 H 0.8217 0.2601 0.2179 0.143 Uiso 1 1 calc R U . . .
C24 C 0.6967(12) 0.3419(9) 0.1863(8) 0.116(4) Uani 1 1 d . U . . .
H24 H 0.6700 0.3277 0.1408 0.140 Uiso 1 1 calc R U . . .
C25 C 0.5652(14) 0.4664(11) 0.1910(10) 0.160(6) Uani 1 1 d . U . . .
H25A H 0.5035 0.4311 0.1751 0.192 Uiso 1 1 calc R U . . .
H25B H 0.5606 0.5045 0.2274 0.192 Uiso 1 1 calc R U . . .
C26 C 0.5737(18) 0.5234(17) 0.1356(13) 0.275(13) Uani 1 1 d . U . . .
H26A H 0.5688 0.4866 0.0972 0.330 Uiso 1 1 calc R U . . .
H26B H 0.6380 0.5539 0.1497 0.330 Uiso 1 1 calc R U . . .
H26C H 0.5200 0.5670 0.1239 0.330 Uiso 1 1 calc R U . . .
C27 C 0.6588(13) 0.0914(12) 0.7144(9) 0.167(6) Uani 1 1 d . U . . .
H27A H 0.7045 0.1341 0.7056 0.201 Uiso 1 1 calc R U . . .
H27B H 0.6836 0.0316 0.7126 0.201 Uiso 1 1 calc R U . . .
H27C H 0.6541 0.1022 0.7584 0.201 Uiso 1 1 calc R U . . .
C28 C 0.5062(11) 0.0432(9) 0.6146(7) 0.111(4) Uani 1 1 d D U . . .
H28 H 0.5317 -0.0136 0.6105 0.133 Uiso 1 1 calc R U . . .
C29 C 0.4919(12) 0.1771(9) 0.6496(8) 0.121(4) Uani 1 1 d . U . . .
H29 H 0.5042 0.2307 0.6738 0.145 Uiso 1 1 calc R U . . .
C30 C 0.4096(12) 0.1584(9) 0.5959(8) 0.110(4) Uani 1 1 d . U . . .
H30 H 0.3558 0.1977 0.5774 0.132 Uiso 1 1 calc R U . . .
C31 C 0.3430(16) 0.0264(13) 0.5124(10) 0.170(6) Uani 1 1 d . U . . .
H31A H 0.3335 0.0636 0.4729 0.204 Uiso 1 1 calc R U . . .
H31B H 0.3728 -0.0300 0.5050 0.204 Uiso 1 1 calc R U . . .
C32 C 0.2464(15) 0.0084(14) 0.5189(10) 0.201(8) Uani 1 1 d . U . . .
H32A H 0.2121 0.0641 0.5199 0.242 Uiso 1 1 calc R U . . .
H32B H 0.2551 -0.0241 0.5599 0.242 Uiso 1 1 calc R U . . .
H32C H 0.2067 -0.0269 0.4813 0.242 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.657(7) . ?
Re1 C1 2.123(10) . ?
Re1 C4 2.127(8) . ?
Re1 C3 2.135(10) . ?
Re1 C2 2.136(10) . ?
Re1 N8 2.381(7) 3_666 ?
Re2 N6 1.657(7) . ?
Re2 C5 2.095(10) . ?
Re2 C6 2.112(8) . ?
Re2 C8 2.115(10) . ?
Re2 C7 2.117(9) . ?
Re2 N5 2.387(6) . ?
N2 C1 1.151(11) . ?
N3 C2 1.140(10) . ?
N4 C3 1.146(10) . ?
N5 C4 1.142(9) . ?
N7 C5 1.145(11) . ?
N8 C6 1.140(9) . ?
N8 Re1 2.381(7) 3_666 ?
N9 C7 1.141(10) . ?
N10 C8 1.159(10) . ?
N11 C10 1.309(11) . ?
N11 C11 1.359(11) . ?
N11 C9 1.439(12) . ?
N12 C10 1.333(11) . ?
N12 C12 1.384(11) . ?
N12 C13 1.475(12) . ?
N13 C16A 1.30(3) . ?
N13 C16B 1.31(3) . ?
N13 C17B 1.31(3) . ?
N13 C17A 1.33(5) . ?
N13 C15 1.455(11) . ?
N14A C16A 1.23(4) . ?
N14A C18A 1.343(10) . ?
N14A C19A 1.49(4) . ?
N14B C18B 1.32(3) . ?
N14B C16B 1.35(3) . ?
N14B C19B 1.55(4) . ?
N15 C23 1.360(15) . ?
N15 C22 1.360(17) . ?
N15 C21 1.524(18) . ?
N16 C22 1.313(17) . ?
N16 C24 1.378(15) . ?
N16 C25 1.492(19) . ?
N17 C28 1.335(9) . ?
N17 C29 1.406(15) . ?
N17 C27 1.504(18) . ?
N18 C28 1.349(16) . ?
N18 C30 1.377(15) . ?
N18 C31 1.51(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C12 1.322(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.488(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16A C17A 2.04(6) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.316(10) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.37(5) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.33(2) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19B C20B 1.498(10) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 C24 1.339(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.48(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 C30 1.349(18) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.42(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C1 98.0(3) . . ?
N1 Re1 C4 95.8(3) . . ?
C1 Re1 C4 166.2(3) . . ?
N1 Re1 C3 98.3(3) . . ?
C1 Re1 C3 87.6(3) . . ?
C4 Re1 C3 90.7(3) . . ?
N1 Re1 C2 98.2(3) . . ?
C1 Re1 C2 87.5(3) . . ?
C4 Re1 C2 90.3(3) . . ?
C3 Re1 C2 163.3(3) . . ?
N1 Re1 N8 179.2(3) . 3_666 ?
C1 Re1 N8 81.5(3) . 3_666 ?
C4 Re1 N8 84.7(2) . 3_666 ?
C3 Re1 N8 81.0(3) . 3_666 ?
C2 Re1 N8 82.5(3) . 3_666 ?
N6 Re2 C5 98.0(4) . . ?
N6 Re2 C6 95.8(3) . . ?
C5 Re2 C6 91.8(3) . . ?
N6 Re2 C8 98.2(3) . . ?
C5 Re2 C8 88.7(3) . . ?
C6 Re2 C8 165.7(3) . . ?
N6 Re2 C7 96.7(3) . . ?
C5 Re2 C7 165.2(3) . . ?
C6 Re2 C7 88.4(3) . . ?
C8 Re2 C7 87.5(3) . . ?
N6 Re2 N5 177.9(3) . . ?
C5 Re2 N5 81.8(3) . . ?
C6 Re2 N5 82.1(2) . . ?
C8 Re2 N5 83.9(3) . . ?
C7 Re2 N5 83.5(3) . . ?
C4 N5 Re2 174.8(6) . . ?
C6 N8 Re1 172.3(6) . 3_666 ?
C10 N11 C11 109.1(8) . . ?
C10 N11 C9 125.4(9) . . ?
C11 N11 C9 125.3(9) . . ?
C10 N12 C12 105.8(9) . . ?
C10 N12 C13 126.5(9) . . ?
C12 N12 C13 127.7(9) . . ?
C16B N13 C17B 106.9(15) . . ?
C16A N13 C17A 102(2) . . ?
C16A N13 C15 120.6(15) . . ?
C16B N13 C15 127.5(13) . . ?
C17B N13 C15 124.3(11) . . ?
C17A N13 C15 138(2) . . ?
C16A N14A C18A 107(3) . . ?
C16A N14A C19A 135(3) . . ?
C18A N14A C19A 115(3) . . ?
C18B N14B C16B 106(2) . . ?
C18B N14B C19B 123(2) . . ?
C16B N14B C19B 127(2) . . ?
C23 N15 C22 108.6(15) . . ?
C23 N15 C21 119.6(14) . . ?
C22 N15 C21 131.7(13) . . ?
C22 N16 C24 102.7(15) . . ?
C22 N16 C25 124.5(13) . . ?
C24 N16 C25 132.7(15) . . ?
C28 N17 C29 103.7(14) . . ?
C28 N17 C27 128.4(13) . . ?
C29 N17 C27 127.8(14) . . ?
C28 N18 C30 103.1(14) . . ?
C28 N18 C31 128.9(13) . . ?
C30 N18 C31 127.9(15) . . ?
N2 C1 Re1 178.1(9) . . ?
N3 C2 Re1 176.1(9) . . ?
N4 C3 Re1 177.5(8) . . ?
N5 C4 Re1 177.0(6) . . ?
N7 C5 Re2 178.5(9) . . ?
N8 C6 Re2 176.1(6) . . ?
N9 C7 Re2 177.7(8) . . ?
N10 C8 Re2 176.5(8) . . ?
N11 C9 H9A 109.5 . . ?
N11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C10 N12 109.6(8) . . ?
N11 C10 H10 125.2 . . ?
N12 C10 H10 125.2 . . ?
C12 C11 N11 106.7(9) . . ?
C12 C11 H11 126.6 . . ?
N11 C11 H11 126.6 . . ?
C11 C12 N12 108.8(9) . . ?
C11 C12 H12 125.6 . . ?
N12 C12 H12 125.6 . . ?
N12 C13 C14 111.1(11) . . ?
N12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N14A C16A N13 114(3) . . ?
N14A C16A C17A 74(2) . . ?
N13 C16A C17A 39.6(14) . . ?
N14A C16A H16A 123.2 . . ?
N13 C16A H16A 123.2 . . ?
C17A C16A H16A 162.6 . . ?
C18A C17A N13 111(4) . . ?
C18A C17A C16A 73(2) . . ?
N13 C17A C16A 38.8(15) . . ?
C18A C17A H17A 124.4 . . ?
N13 C17A H17A 124.4 . . ?
C16A C17A H17A 161.9 . . ?
C17A C18A N14A 102(3) . . ?
C17A C18A H18A 128.8 . . ?
N14A C18A H18A 128.8 . . ?
C20A C19A N14A 110(3) . . ?
C20A C19A H19A 109.8 . . ?
N14A C19A H19A 109.8 . . ?
C20A C19A H19B 109.8 . . ?
N14A C19A H19B 109.8 . . ?
H19A C19A H19B 108.2 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N13 C16B N14B 109(2) . . ?
N13 C16B H16B 125.7 . . ?
N14B C16B H16B 125.7 . . ?
N13 C17B C18B 108.6(17) . . ?
N13 C17B H17B 125.7 . . ?
C18B C17B H17B 125.7 . . ?
N14B C18B C17B 108.0(19) . . ?
N14B C18B H18B 126.0 . . ?
C17B C18B H18B 126.0 . . ?
C20B C19B N14B 108(3) . . ?
C20B C19B H19C 110.2 . . ?
N14B C19B H19C 110.2 . . ?
C20B C19B H19D 110.2 . . ?
N14B C19B H19D 110.2 . . ?
H19C C19B H19D 108.5 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N15 C21 H21A 109.5 . . ?
N15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N16 C22 N15 111.5(13) . . ?
N16 C22 H22 124.3 . . ?
N15 C22 H22 124.3 . . ?
C24 C23 N15 103.4(15) . . ?
C24 C23 H23 128.3 . . ?
N15 C23 H23 128.3 . . ?
C23 C24 N16 113.8(15) . . ?
C23 C24 H24 123.1 . . ?
N16 C24 H24 123.1 . . ?
C26 C25 N16 112.0(16) . . ?
C26 C25 H25A 109.2 . . ?
N16 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
N16 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N17 C27 H27A 109.5 . . ?
N17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N17 C28 N18 114.9(14) . . ?
N17 C28 H28 122.6 . . ?
N18 C28 H28 122.6 . . ?
C30 C29 N17 107.9(14) . . ?
C30 C29 H29 126.1 . . ?
N17 C29 H29 126.1 . . ?
C29 C30 N18 110.4(14) . . ?
C29 C30 H30 124.8 . . ?
N18 C30 H30 124.8 . . ?
C32 C31 N18 114.3(18) . . ?
C32 C31 H31A 108.7 . . ?
N18 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
N18 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N11 C10 N12 0.6(10) . . . . ?
C9 N11 C10 N12 175.3(9) . . . . ?
C12 N12 C10 N11 -0.3(10) . . . . ?
C13 N12 C10 N11 178.9(9) . . . . ?
C10 N11 C11 C12 -0.6(12) . . . . ?
C9 N11 C11 C12 -175.4(10) . . . . ?
N11 C11 C12 N12 0.4(12) . . . . ?
C10 N12 C12 C11 -0.1(11) . . . . ?
C13 N12 C12 C11 -179.3(10) . . . . ?
C10 N12 C13 C14 -109.3(12) . . . . ?
C12 N12 C13 C14 69.8(15) . . . . ?
C18A N14A C16A N13 15(5) . . . . ?
C19A N14A C16A N13 175(4) . . . . ?
C18A N14A C16A C17A 12(4) . . . . ?
C19A N14A C16A C17A 173(6) . . . . ?
C17A N13 C16A N14A -4(5) . . . . ?
C15 N13 C16A N14A -180(3) . . . . ?
C15 N13 C16A C17A -176(4) . . . . ?
C16A N13 C17A C18A -9(6) . . . . ?
C15 N13 C17A C18A 165(3) . . . . ?
C15 N13 C17A C16A 175(5) . . . . ?
N13 C17A C18A N14A 18(7) . . . . ?
C16A C17A C18A N14A 11(4) . . . . ?
C16A N14A C18A C17A -19(6) . . . . ?
C19A N14A C18A C17A 176(5) . . . . ?
C16A N14A C19A C20A -107(6) . . . . ?
C18A N14A C19A C20A 52(6) . . . . ?
C17B N13 C16B N14B -15(3) . . . . ?
C15 N13 C16B N14B 177.3(16) . . . . ?
C18B N14B C16B N13 14(3) . . . . ?
C19B N14B C16B N13 171(3) . . . . ?
C16B N13 C17B C18B 10(3) . . . . ?
C15 N13 C17B C18B 178.7(14) . . . . ?
C16B N14B C18B C17B -7(3) . . . . ?
C19B N14B C18B C17B -166(3) . . . . ?
N13 C17B C18B N14B -2(3) . . . . ?
C18B N14B C19B C20B -172(4) . . . . ?
C16B N14B C19B C20B 34(6) . . . . ?
C24 N16 C22 N15 2.3(14) . . . . ?
C25 N16 C22 N15 -176.4(12) . . . . ?
C23 N15 C22 N16 -2.0(15) . . . . ?
C21 N15 C22 N16 174.5(13) . . . . ?
C22 N15 C23 C24 0.7(15) . . . . ?
C21 N15 C23 C24 -176.3(11) . . . . ?
N15 C23 C24 N16 0.8(16) . . . . ?
C22 N16 C24 C23 -1.9(16) . . . . ?
C25 N16 C24 C23 176.6(14) . . . . ?
C22 N16 C25 C26 123.5(19) . . . . ?
C24 N16 C25 C26 -55(2) . . . . ?
C29 N17 C28 N18 -0.8(15) . . . . ?
C27 N17 C28 N18 -176.2(13) . . . . ?
C30 N18 C28 N17 0.6(15) . . . . ?
C31 N18 C28 N17 178.4(14) . . . . ?
C28 N17 C29 C30 0.6(15) . . . . ?
C27 N17 C29 C30 176.0(13) . . . . ?
N17 C29 C30 N18 -0.3(16) . . . . ?
C28 N18 C30 C29 -0.2(15) . . . . ?
C31 N18 C30 C29 -178.0(15) . . . . ?
C28 N18 C31 C32 116.8(19) . . . . ?
C30 N18 C31 C32 -66(2) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1995962'
loop_
_audit_author_name
_audit_author_address
'Junichi Yanagiswa'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C64 H88 N36 Re4'
_chemical_formula_moiety         'C64 H88 N36 Re4'
_chemical_formula_weight         2106.47
_chemical_melting_point          489

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.7177(2)
_cell_length_b                   14.6965(2)
_cell_length_c                   20.9142(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.894(2)
_cell_angle_gamma                90.0000
_cell_volume                     3989.17(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8814
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.13
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       nONE
_exptl_crystal_colour            nONE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048.00
_exptl_absorpt_coefficient_mu    6.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18686
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7325
_reflns_number_gt                6104
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0589
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7325
_refine_ls_number_parameters     477
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0395P)²+2.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.0185 7.2310
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.29598(2) 0.56829(2) 0.53339(2) 0.01889(8) Uani 1 1 d . . . . .
Re2 Re 0.08908(2) 0.25692(2) 0.57199(2) 0.01778(8) Uani 1 1 d . . . . .
N1 N 0.4081(4) 0.5133(4) 0.5588(3) 0.0296(13) Uani 1 1 d . . . . .
N2 N 0.3894(5) 0.7701(4) 0.5223(3) 0.0384(15) Uani 1 1 d . . . . .
N3 N 0.2446(5) 0.5422(4) 0.3708(3) 0.0455(17) Uani 1 1 d . . . . .
N4 N 0.2952(4) 0.6248(4) 0.6847(3) 0.0346(14) Uani 1 1 d . . . . .
N5 N 0.1603(4) 0.3913(3) 0.5438(2) 0.0214(11) Uani 1 1 d . . . . .
N6 N 0.0398(4) 0.1621(3) 0.5938(3) 0.0283(13) Uani 1 1 d . . . . .
N7 N -0.1331(4) 0.3579(3) 0.5035(2) 0.0217(11) Uani 1 1 d . . . . .
N8 N 0.0979(4) 0.1885(4) 0.4249(3) 0.0398(15) Uani 1 1 d . . . . .
N9 N 0.3324(4) 0.1986(4) 0.6321(3) 0.0397(15) Uani 1 1 d . . . . .
N10 N 0.1328(5) 0.3686(4) 0.7141(3) 0.0367(15) Uani 1 1 d . . . . .
N11 N -0.1067(5) 0.1078(4) 0.3324(3) 0.0422(16) Uani 1 1 d . . . . .
N12 N -0.1479(5) 0.0783(4) 0.4224(3) 0.0397(15) Uani 1 1 d . . . . .
N13 N 0.3409(4) 0.2949(4) 0.4094(3) 0.0287(13) Uani 1 1 d . . . . .
N14 N 0.3673(4) 0.3536(4) 0.3223(3) 0.0294(13) Uani 1 1 d . . . . .
N15 N 0.5043(5) 0.1548(4) 0.2118(4) 0.0507(19) Uani 1 1 d . . . . .
N16 N 0.4404(5) 0.0932(4) 0.2840(4) 0.0516(19) Uani 1 1 d . . . . .
N17 N -0.0187(4) 0.4151(4) 0.3266(3) 0.0273(13) Uani 1 1 d . . . . .
N18 N -0.0835(5) 0.3730(5) 0.2232(3) 0.0517(19) Uani 1 1 d . . . . .
C1 C 0.3535(5) 0.6988(5) 0.5246(3) 0.0278(15) Uani 1 1 d . . . . .
C2 C 0.2621(5) 0.5511(4) 0.4280(4) 0.0290(16) Uani 1 1 d . . . . .
C3 C 0.2936(5) 0.6065(4) 0.6305(3) 0.0246(15) Uani 1 1 d . . . . .
C4 C 0.2058(4) 0.4556(4) 0.5385(3) 0.0200(13) Uani 1 1 d . . . . .
C5 C -0.0540(5) 0.3240(4) 0.5277(3) 0.0204(13) Uani 1 1 d . . . . .
C6 C 0.0914(5) 0.2139(4) 0.4753(3) 0.0254(15) Uani 1 1 d . . . . .
C7 C 0.2466(5) 0.2193(4) 0.6101(3) 0.0253(15) Uani 1 1 d . . . . .
C8 C 0.1139(5) 0.3306(4) 0.6634(3) 0.0255(15) Uani 1 1 d . . . . .
C9 C -0.0574(7) 0.0997(6) 0.2798(4) 0.058(2) Uani 1 1 d . . . . .
H9A H -0.1094 0.0940 0.2364 0.069 Uiso 1 1 calc R U . . .
H9B H -0.0138 0.0469 0.2885 0.069 Uiso 1 1 calc R U . . .
H9C H -0.0167 0.1530 0.2803 0.069 Uiso 1 1 calc R U . . .
C10 C -0.1011(6) 0.0477(5) 0.3801(4) 0.0415(19) Uani 1 1 d . . . . .
H10 H -0.0687 -0.0086 0.3836 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1592(6) 0.1820(5) 0.3448(4) 0.048(2) Uani 1 1 d . . . . .
H11 H -0.1739 0.2354 0.3196 0.058 Uiso 1 1 calc R U . . .
C12 C -0.1851(5) 0.1632(5) 0.3997(4) 0.044(2) Uani 1 1 d . . . . .
H12 H -0.2220 0.2011 0.4192 0.053 Uiso 1 1 calc R U . . .
C13 C -0.1542(6) 0.0299(6) 0.4822(4) 0.054(2) Uani 1 1 d . . . . .
H13A H -0.1216 0.0663 0.5221 0.065 Uiso 1 1 calc R U . . .
H13B H -0.1168 -0.0270 0.4868 0.065 Uiso 1 1 calc R U . . .
C14 C -0.2645(7) 0.0105(6) 0.4780(5) 0.067(3) Uani 1 1 d . . . . .
H14A H -0.2966 -0.0268 0.4391 0.081 Uiso 1 1 calc R U . . .
H14B H -0.3015 0.0667 0.4741 0.081 Uiso 1 1 calc R U . . .
H14C H -0.2652 -0.0209 0.5181 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3516(6) 0.2748(6) 0.4800(4) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.3948 0.2223 0.4946 0.056 Uiso 1 1 calc R U . . .
H15B H 0.2849 0.2628 0.4839 0.056 Uiso 1 1 calc R U . . .
H15C H 0.3822 0.3259 0.5078 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3914(5) 0.3583(4) 0.3886(3) 0.0283(15) Uani 1 1 d . . . . .
H16 H 0.4369 0.3999 0.4163 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2806(5) 0.2476(5) 0.3539(4) 0.0318(17) Uani 1 1 d . . . . .
H17 H 0.2364 0.1996 0.3541 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2973(5) 0.2834(5) 0.2997(4) 0.0322(16) Uani 1 1 d . . . . .
H18 H 0.2675 0.2647 0.2551 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4069(5) 0.4139(5) 0.2805(4) 0.0402(19) Uani 1 1 d . . . . .
H19A H 0.4349 0.3776 0.2518 0.048 Uiso 1 1 calc R U . . .
H19B H 0.4622 0.4510 0.3094 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3230(7) 0.4749(5) 0.2370(4) 0.053(2) Uani 1 1 d . . . . .
H20A H 0.2668 0.4383 0.2100 0.063 Uiso 1 1 calc R U . . .
H20B H 0.3497 0.5108 0.2081 0.063 Uiso 1 1 calc R U . . .
H20C H 0.2992 0.5144 0.2654 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5292(7) 0.1741(6) 0.1501(5) 0.069(3) Uani 1 1 d . . . . .
H21A H 0.4937 0.1317 0.1155 0.083 Uiso 1 1 calc R U . . .
H21B H 0.6021 0.1683 0.1592 0.083 Uiso 1 1 calc R U . . .
H21C H 0.5080 0.2349 0.1352 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4363(6) 0.0949(5) 0.2201(5) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.3925 0.0595 0.1859 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5518(6) 0.1951(5) 0.2732(5) 0.054(2) Uani 1 1 d . . . . .
H23 H 0.6021 0.2402 0.2822 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5123(6) 0.1575(5) 0.3175(5) 0.050(2) Uani 1 1 d . . . . .
H24 H 0.5302 0.1721 0.3631 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3799(7) 0.0331(6) 0.3131(5) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.3271 0.0686 0.3233 0.077 Uiso 1 1 calc R U . . .
H25B H 0.3457 -0.0127 0.2800 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4442(9) -0.0123(10) 0.3751(7) 0.124(5) Uani 1 1 d . . . . .
H26A H 0.4957 -0.0485 0.3652 0.149 Uiso 1 1 calc R U . . .
H26B H 0.4018 -0.0508 0.3923 0.149 Uiso 1 1 calc R U . . .
H26C H 0.4770 0.0327 0.4084 0.149 Uiso 1 1 calc R U . . .
C27 C -0.0089(6) 0.4569(5) 0.3915(3) 0.0363(18) Uani 1 1 d . . . . .
H27A H 0.0413 0.5048 0.4003 0.044 Uiso 1 1 calc R U . . .
H27B H 0.0126 0.4119 0.4265 0.044 Uiso 1 1 calc R U . . .
H27C H -0.0742 0.4816 0.3904 0.044 Uiso 1 1 calc R U . . .
C28 C -0.1002(6) 0.4168(6) 0.2728(4) 0.054(2) Uani 1 1 d . . . . .
H28 H -0.1618 0.4454 0.2702 0.065 Uiso 1 1 calc R U . . .
C29 C 0.0539(7) 0.3696(7) 0.3103(4) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.1208 0.3592 0.3385 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0144(7) 0.3415(6) 0.2469(4) 0.062(3) Uani 1 1 d . . . . .
H30 H 0.0477 0.3067 0.2232 0.074 Uiso 1 1 calc R U . . .
C31 C -0.1608(8) 0.3628(9) 0.1547(5) 0.085(4) Uani 1 1 d . . . . .
H31A H -0.1967 0.4201 0.1413 0.102 Uiso 1 1 calc R U . . .
H31B H -0.1253 0.3488 0.1226 0.102 Uiso 1 1 calc R U . . .
C32 C -0.2325(12) 0.2947(9) 0.1520(6) 0.139(6) Uani 1 1 d . . . . .
H32A H -0.2790 0.2894 0.1066 0.166 Uiso 1 1 calc R U . . .
H32B H -0.2706 0.3099 0.1818 0.166 Uiso 1 1 calc R U . . .
H32C H -0.1974 0.2380 0.1658 0.166 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 N1 1.664(5) . ?
Re1 C4 2.090(6) . ?
Re1 C1 2.104(7) . ?
Re1 C2 2.115(7) . ?
Re1 C3 2.118(7) . ?
Re1 N7 2.377(5) 3_566 ?
Re2 N6 1.675(5) . ?
Re2 C7 2.120(7) . ?
Re2 C5 2.122(6) . ?
Re2 C8 2.126(7) . ?
Re2 C6 2.129(7) . ?
Re2 N5 2.361(5) . ?
N2 C1 1.166(8) . ?
N3 C2 1.149(8) . ?
N4 C3 1.158(8) . ?
N5 C4 1.158(8) . ?
N7 C5 1.151(7) . ?
N7 Re1 2.377(5) 3_566 ?
N8 C6 1.148(8) . ?
N9 C7 1.156(8) . ?
N10 C8 1.152(8) . ?
N11 C10 1.316(10) . ?
N11 C11 1.377(9) . ?
N11 C9 1.470(9) . ?
N12 C10 1.329(9) . ?
N12 C12 1.374(9) . ?
N12 C13 1.464(10) . ?
N13 C16 1.316(8) . ?
N13 C17 1.376(8) . ?
N13 C15 1.466(9) . ?
N14 C16 1.321(8) . ?
N14 C18 1.384(8) . ?
N14 C19 1.467(8) . ?
N15 C22 1.335(10) . ?
N15 C23 1.372(10) . ?
N15 C21 1.465(11) . ?
N16 C22 1.320(10) . ?
N16 C24 1.382(9) . ?
N16 C25 1.473(11) . ?
N17 C28 1.305(9) . ?
N17 C29 1.333(8) . ?
N17 C27 1.455(8) . ?
N18 C28 1.302(9) . ?
N18 C30 1.354(10) . ?
N18 C31 1.489(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 C12 1.338(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.513(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 C18 1.336(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 C24 1.335(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.471(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C29 C30 1.324(11) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.391(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Re1 C4 95.7(2) . . ?
N1 Re1 C1 97.8(2) . . ?
C4 Re1 C1 166.2(2) . . ?
N1 Re1 C2 98.2(3) . . ?
C4 Re1 C2 91.4(2) . . ?
C1 Re1 C2 88.9(2) . . ?
N1 Re1 C3 97.0(2) . . ?
C4 Re1 C3 88.2(2) . . ?
C1 Re1 C3 88.0(2) . . ?
C2 Re1 C3 164.7(2) . . ?
N1 Re1 N7 178.1(2) . 3_566 ?
C4 Re1 N7 82.45(19) . 3_566 ?
C1 Re1 N7 84.0(2) . 3_566 ?
C2 Re1 N7 81.4(2) . 3_566 ?
C3 Re1 N7 83.4(2) . 3_566 ?
N6 Re2 C7 97.6(2) . . ?
N6 Re2 C5 96.2(2) . . ?
C7 Re2 C5 166.1(2) . . ?
N6 Re2 C8 98.1(3) . . ?
C7 Re2 C8 87.0(2) . . ?
C5 Re2 C8 90.7(2) . . ?
N6 Re2 C6 98.2(3) . . ?
C7 Re2 C6 87.3(2) . . ?
C5 Re2 C6 91.1(2) . . ?
C8 Re2 C6 163.3(2) . . ?
N6 Re2 N5 178.8(2) . . ?
C7 Re2 N5 81.8(2) . . ?
C5 Re2 N5 84.30(19) . . ?
C8 Re2 N5 80.8(2) . . ?
C6 Re2 N5 82.9(2) . . ?
C4 N5 Re2 170.5(5) . . ?
C5 N7 Re1 173.3(5) . 3_566 ?
C10 N11 C11 107.2(7) . . ?
C10 N11 C9 125.7(7) . . ?
C11 N11 C9 126.9(7) . . ?
C10 N12 C12 106.4(7) . . ?
C10 N12 C13 125.4(7) . . ?
C12 N12 C13 128.1(7) . . ?
C16 N13 C17 108.4(6) . . ?
C16 N13 C15 125.7(6) . . ?
C17 N13 C15 125.8(6) . . ?
C16 N14 C18 107.9(6) . . ?
C16 N14 C19 125.5(6) . . ?
C18 N14 C19 126.7(6) . . ?
C22 N15 C23 107.7(8) . . ?
C22 N15 C21 127.9(7) . . ?
C23 N15 C21 124.4(8) . . ?
C22 N16 C24 106.8(8) . . ?
C22 N16 C25 125.8(7) . . ?
C24 N16 C25 127.3(8) . . ?
C28 N17 C29 106.8(6) . . ?
C28 N17 C27 126.3(6) . . ?
C29 N17 C27 126.9(6) . . ?
C28 N18 C30 106.6(7) . . ?
C28 N18 C31 124.2(8) . . ?
C30 N18 C31 129.2(7) . . ?
N2 C1 Re1 176.8(6) . . ?
N3 C2 Re1 179.3(7) . . ?
N4 C3 Re1 177.4(6) . . ?
N5 C4 Re1 176.5(5) . . ?
N7 C5 Re2 177.9(5) . . ?
N8 C6 Re2 176.1(6) . . ?
N9 C7 Re2 178.6(6) . . ?
N10 C8 Re2 176.1(6) . . ?
N11 C9 H9A 109.5 . . ?
N11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C10 N12 110.8(7) . . ?
N11 C10 H10 124.6 . . ?
N12 C10 H10 124.6 . . ?
C12 C11 N11 107.4(7) . . ?
C12 C11 H11 126.3 . . ?
N11 C11 H11 126.3 . . ?
C11 C12 N12 108.2(7) . . ?
C11 C12 H12 125.9 . . ?
N12 C12 H12 125.9 . . ?
N12 C13 C14 112.1(7) . . ?
N12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C15 H15A 109.5 . . ?
N13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N13 C16 N14 109.4(6) . . ?
N13 C16 H16 125.3 . . ?
N14 C16 H16 125.3 . . ?
C18 C17 N13 107.2(6) . . ?
C18 C17 H17 126.4 . . ?
N13 C17 H17 126.4 . . ?
C17 C18 N14 107.2(6) . . ?
C17 C18 H18 126.4 . . ?
N14 C18 H18 126.4 . . ?
N14 C19 C20 111.1(6) . . ?
N14 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N14 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N15 C21 H21A 109.5 . . ?
N15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N16 C22 N15 110.0(7) . . ?
N16 C22 H22 125.0 . . ?
N15 C22 H22 125.0 . . ?
C24 C23 N15 107.1(8) . . ?
C24 C23 H23 126.4 . . ?
N15 C23 H23 126.4 . . ?
C23 C24 N16 108.4(8) . . ?
C23 C24 H24 125.8 . . ?
N16 C24 H24 125.8 . . ?
C26 C25 N16 112.3(8) . . ?
C26 C25 H25A 109.1 . . ?
N16 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N16 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N17 C27 H27A 109.5 . . ?
N17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N18 C28 N17 110.9(7) . . ?
N18 C28 H28 124.6 . . ?
N17 C28 H28 124.6 . . ?
C30 C29 N17 108.4(7) . . ?
C30 C29 H29 125.8 . . ?
N17 C29 H29 125.8 . . ?
C29 C30 N18 107.3(7) . . ?
C29 C30 H30 126.4 . . ?
N18 C30 H30 126.4 . . ?
C32 C31 N18 112.7(9) . . ?
C32 C31 H31A 109.1 . . ?
N18 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N18 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N11 C10 N12 0.6(8) . . . . ?
C9 N11 C10 N12 175.5(7) . . . . ?
C12 N12 C10 N11 -0.1(8) . . . . ?
C13 N12 C10 N11 -178.4(7) . . . . ?
C10 N11 C11 C12 -0.9(8) . . . . ?
C9 N11 C11 C12 -175.7(7) . . . . ?
N11 C11 C12 N12 0.9(8) . . . . ?
C10 N12 C12 C11 -0.5(8) . . . . ?
C13 N12 C12 C11 177.8(7) . . . . ?
C10 N12 C13 C14 -119.2(8) . . . . ?
C12 N12 C13 C14 62.8(10) . . . . ?
C17 N13 C16 N14 -0.6(7) . . . . ?
C15 N13 C16 N14 176.1(6) . . . . ?
C18 N14 C16 N13 0.2(7) . . . . ?
C19 N14 C16 N13 179.1(6) . . . . ?
C16 N13 C17 C18 0.8(7) . . . . ?
C15 N13 C17 C18 -176.0(6) . . . . ?
N13 C17 C18 N14 -0.7(7) . . . . ?
C16 N14 C18 C17 0.3(7) . . . . ?
C19 N14 C18 C17 -178.6(6) . . . . ?
C16 N14 C19 C20 -111.2(7) . . . . ?
C18 N14 C19 C20 67.4(9) . . . . ?
C24 N16 C22 N15 2.0(8) . . . . ?
C25 N16 C22 N15 -177.4(7) . . . . ?
C23 N15 C22 N16 -1.9(9) . . . . ?
C21 N15 C22 N16 176.2(7) . . . . ?
C22 N15 C23 C24 0.9(9) . . . . ?
C21 N15 C23 C24 -177.2(7) . . . . ?
N15 C23 C24 N16 0.3(9) . . . . ?
C22 N16 C24 C23 -1.4(9) . . . . ?
C25 N16 C24 C23 178.0(7) . . . . ?
C22 N16 C25 C26 131.3(10) . . . . ?
C24 N16 C25 C26 -47.9(12) . . . . ?
C30 N18 C28 N17 0.1(10) . . . . ?
C31 N18 C28 N17 -179.6(8) . . . . ?
C29 N17 C28 N18 1.1(10) . . . . ?
C27 N17 C28 N18 179.9(7) . . . . ?
C28 N17 C29 C30 -1.9(11) . . . . ?
C27 N17 C29 C30 179.3(8) . . . . ?
N17 C29 C30 N18 1.9(12) . . . . ?
C28 N18 C30 C29 -1.2(11) . . . . ?
C31 N18 C30 C29 178.4(10) . . . . ?
C28 N18 C31 C32 -79.9(14) . . . . ?
C30 N18 C31 C32 100.5(13) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        EmImRe_173K
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20191120_emimre_100k_re_a
_database_code_depnum_ccdc_archive 'CCDC 1996077'
loop_
_audit_author_name
_audit_author_address
'Junichi Yanagiswa'
;Kyushu University
Japan
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        EmImRe_H2O_100K
_chemical_name_common            ?
_chemical_melting_point          489
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84 N36 O4 Re4'
_chemical_formula_weight         2166.47

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

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

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

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

_cell_length_a                   14.0768(15)
_cell_length_b                   14.8467(16)
_cell_length_c                   20.953(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.5160(10)
_cell_angle_gamma                90
_cell_volume                     4127.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9124
_cell_measurement_theta_min      0.671
_cell_measurement_theta_max      1.000

_exptl_crystal_description       nONE
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.913
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            49500
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         29.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10502
_reflns_number_gt                9895
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+10.0461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10502
_refine_ls_number_parameters     502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.42052(2) 0.74108(2) 0.43389(2) 0.01048(4) Uani 1 1 d . . . . .
Re02 Re 0.79434(2) 0.56329(2) 0.53673(2) 0.01097(4) Uani 1 1 d . . . . .
N17 N 0.6527(2) 0.39278(18) 0.54404(13) 0.0144(5) Uani 1 1 d . . . . .
O004 O 0.3397(3) 0.5655(2) 0.15429(15) 0.0392(7) Uani 1 1 d G . . . .
H00D H 0.360477 0.580770 0.195870 0.059 Uiso 1 1 d G U . . .
H00E H 0.366248 0.603798 0.135211 0.059 Uiso 1 1 d G U . . .
C20 C 0.7011(2) 0.4535(2) 0.53992(15) 0.0120(5) Uani 1 1 d . . . . .
N006 N 0.5786(2) 0.6314(3) 0.77995(16) 0.0314(7) Uani 1 1 d . . . . .
N15 N 0.7923(2) 0.6252(2) 0.68570(15) 0.0229(6) Uani 1 1 d . . . . .
N008 N 0.6370(2) 0.63908(18) 0.49886(13) 0.0151(5) Uani 1 1 d . . . . .
C009 C 0.7914(2) 0.6035(2) 0.63289(16) 0.0167(6) Uani 1 1 d . . . . .
C21 C 0.5593(2) 0.6735(2) 0.47658(14) 0.0114(5) Uani 1 1 d . . . . .
N00B N 0.5179(2) 0.58171(19) 0.67785(14) 0.0180(5) Uani 1 1 d . . . . .
N00C N 0.6489(3) 0.9294(2) 0.57408(19) 0.0350(8) Uani 1 1 d . . . . .
N00D N 0.8406(2) 0.3104(2) 0.40192(17) 0.0276(7) Uani 1 1 d . . . . .
N00E N 0.8897(3) 0.7616(2) 0.52713(17) 0.0280(7) Uani 1 1 d . . . . .
C00F C 0.4182(2) 0.7758(2) 0.53120(16) 0.0168(6) Uani 1 1 d . . . . .
N00G N 0.8747(2) 0.3629(2) 0.31600(17) 0.0266(7) Uani 1 1 d . . . . .
N00H N 0.6181(3) 0.8908(2) 0.66500(19) 0.0355(8) Uani 1 1 d . . . . .
N00I N 0.9032(2) 0.50667(19) 0.56429(14) 0.0195(6) Uani 1 1 d . . . . .
C00J C 0.2669(3) 0.7777(2) 0.39512(17) 0.0210(7) Uani 1 1 d . . . . .
N16 N 0.7507(2) 0.5330(2) 0.37508(16) 0.0281(7) Uani 1 1 d . . . . .
N14 N 0.3878(3) 0.6394(2) 0.28963(15) 0.0262(7) Uani 1 1 d . . . . .
C00M C 0.8546(2) 0.6917(2) 0.52899(16) 0.0180(6) Uani 1 1 d . . . . .
N12 N 0.4133(2) 0.7973(2) 0.58274(16) 0.0282(7) Uani 1 1 d . . . . .
N10 N 0.0697(3) 0.6133(2) 0.2346(2) 0.0393(9) Uani 1 1 d . . . . .
C00P C 0.7637(2) 0.5441(2) 0.43140(17) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.4005(2) 0.6745(2) 0.34101(16) 0.0171(6) Uani 1 1 d . . . . .
N11 N 0.4674(2) 0.83809(19) 0.41664(14) 0.0191(6) Uani 1 1 d . . . . .
C00S C 0.5113(3) 0.5441(3) 0.61168(17) 0.0237(7) Uani 1 1 d . . . . .
H00A H 0.461382 0.495471 0.599805 0.036 Uiso 1 1 calc R U . . .
H00B H 0.577252 0.520216 0.613873 0.036 Uiso 1 1 calc R U . . .
H00C H 0.490976 0.591477 0.577212 0.036 Uiso 1 1 calc R U . . .
N13 N 0.1835(3) 0.7981(3) 0.37233(19) 0.0369(8) Uani 1 1 d . . . . .
N9 N -0.0105(3) 0.6697(3) 0.2972(2) 0.0421(9) Uani 1 1 d . . . . .
C00V C 0.8960(3) 0.3691(2) 0.3821(2) 0.0256(7) Uani 1 1 d . . . . .
H00V H 0.943687 0.409320 0.411019 0.031 Uiso 1 1 calc R U . . .
C00W C 0.4763(3) 0.6432(3) 0.7596(2) 0.0310(8) Uani 1 1 d . . . . .
H00W H 0.439258 0.669511 0.785300 0.037 Uiso 1 1 calc R U . . .
C00X C 0.4384(3) 0.6103(3) 0.6963(2) 0.0298(8) Uani 1 1 d . . . . .
H00X H 0.369150 0.607504 0.669344 0.036 Uiso 1 1 calc R U . . .
C00Y C 0.6070(3) 0.9554(3) 0.6188(2) 0.0338(9) Uani 1 1 d . . . . .
H00Y H 0.574118 1.011428 0.618237 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.6010(3) 0.5946(3) 0.72891(18) 0.0325(9) Uani 1 1 d . . . . .
H00Z H 0.666921 0.579890 0.729416 0.039 Uiso 1 1 calc R U . . .
C010 C -0.0542(3) 0.7034(3) 0.2320(3) 0.0432(11) Uani 1 1 d . . . . .
H010 H -0.108945 0.744539 0.217527 0.052 Uiso 1 1 calc R U . . .
C011 C 0.0649(3) 0.6173(3) 0.2968(2) 0.0420(11) Uani 1 1 d . . . . .
H011 H 0.109182 0.586907 0.335111 0.050 Uiso 1 1 calc R U . . .
C012 C 0.9176(3) 0.4187(3) 0.2747(2) 0.0337(9) Uani 1 1 d . . . . .
H01K H 0.941646 0.379976 0.244820 0.040 Uiso 1 1 calc R U . . .
H01L H 0.975676 0.453394 0.304384 0.040 Uiso 1 1 calc R U . . .
C013 C -0.0049(3) 0.6673(3) 0.1930(3) 0.0435(12) Uani 1 1 d . . . . .
H013 H -0.018893 0.677251 0.145985 0.052 Uiso 1 1 calc R U . . .
C014 C 0.8017(3) 0.2973(3) 0.2918(2) 0.0342(9) Uani 1 1 d . . . . .
H014 H 0.772216 0.278881 0.245946 0.041 Uiso 1 1 calc R U . . .
C015 C 0.6882(3) 0.8438(3) 0.5922(3) 0.0395(11) Uani 1 1 d . . . . .
H015 H 0.722951 0.808394 0.569291 0.047 Uiso 1 1 calc R U . . .
C016 C 0.8427(3) 0.2941(3) 0.4713(2) 0.0389(10) Uani 1 1 d . . . . .
H01M H 0.867754 0.233125 0.485240 0.058 Uiso 1 1 calc R U . . .
H01N H 0.774429 0.300191 0.473398 0.058 Uiso 1 1 calc R U . . .
H01O H 0.887235 0.338092 0.501838 0.058 Uiso 1 1 calc R U . . .
C017 C 0.6678(3) 0.8206(3) 0.6479(3) 0.0408(11) Uani 1 1 d . . . . .
H017 H 0.684812 0.765092 0.671483 0.049 Uiso 1 1 calc R U . . .
C018 C 0.7804(3) 0.2647(3) 0.3450(2) 0.0346(10) Uani 1 1 d . . . . .
H018 H 0.732859 0.218811 0.344061 0.042 Uiso 1 1 calc R U . . .
C019 C 0.6516(4) 0.9829(3) 0.5158(2) 0.0439(11) Uani 1 1 d . . . . .
H01C H 0.619258 1.041925 0.516320 0.053 Uiso 1 1 calc R U . . .
H01D H 0.612652 0.951433 0.473477 0.053 Uiso 1 1 calc R U . . .
C01A C 0.1419(5) 0.5599(4) 0.2147(4) 0.0664(18) Uani 1 1 d . . . . .
H01S H 0.202834 0.595678 0.220675 0.100 Uiso 1 1 calc R U . . .
H01T H 0.112077 0.542363 0.167086 0.100 Uiso 1 1 calc R U . . .
H01U H 0.159539 0.505808 0.243002 0.100 Uiso 1 1 calc R U . . .
C01B C 0.5814(4) 0.8936(4) 0.7229(2) 0.0476(12) Uani 1 1 d . . . . .
H01E H 0.638826 0.897620 0.765013 0.071 Uiso 1 1 calc R U . . .
H01F H 0.542970 0.838654 0.723412 0.071 Uiso 1 1 calc R U . . .
H01G H 0.537784 0.946236 0.718818 0.071 Uiso 1 1 calc R U . . .
C01C C 0.6546(5) 0.6440(6) 0.8484(3) 0.0250(19) Uiso 0.65(2) 1 d . . P A 1
H01A H 0.626962 0.623395 0.883591 0.030 Uiso 0.65(2) 1 calc R U P A 1
H01B H 0.715909 0.608437 0.852629 0.030 Uiso 0.65(2) 1 calc R U P A 1
C01D C 0.8389(4) 0.4813(3) 0.2333(2) 0.0437(11) Uani 1 1 d . . . . .
H01P H 0.784603 0.446733 0.201023 0.066 Uiso 1 1 calc R U . . .
H01Q H 0.868557 0.522466 0.208566 0.066 Uiso 1 1 calc R U . . .
H01R H 0.811635 0.516119 0.262977 0.066 Uiso 1 1 calc R U . . .
C01E C 0.7557(4) 0.9973(4) 0.5166(3) 0.0560(14) Uani 1 1 d . . . . .
H01H H 0.754858 1.036612 0.478866 0.084 Uiso 1 1 calc R U . . .
H01I H 0.785953 0.939262 0.512068 0.084 Uiso 1 1 calc R U . . .
H01J H 0.795396 1.025646 0.559478 0.084 Uiso 1 1 calc R U . . .
C01F C -0.0474(5) 0.6865(4) 0.3562(3) 0.0610(16) Uani 1 1 d . . . . .
H01V H -0.111828 0.654370 0.348781 0.073 Uiso 1 1 calc R U . . .
H01W H 0.002529 0.663313 0.398449 0.073 Uiso 1 1 calc R U . . .
C23 C -0.0624(6) 0.7854(7) 0.3629(5) 0.096(3) Uani 1 1 d . . . . .
H23A H -0.105608 0.809515 0.319373 0.144 Uiso 1 1 calc R U . . .
H23B H 0.003086 0.815992 0.376556 0.144 Uiso 1 1 calc R U . . .
H23C H -0.094369 0.795576 0.397296 0.144 Uiso 1 1 calc R U . . .
O5 O 0.0223(12) 0.5075(12) 0.0382(7) 0.173(6) Uiso 0.6 1 d . . P B 1
O5A O 0.0398(12) 0.6095(11) 0.0516(8) 0.105(5) Uiso 0.4 1 d . . P C 2
C24 C 0.6796(6) 0.7412(5) 0.8572(4) 0.0354(16) Uani 0.6 1 d . . P A 1
H24A H 0.714571 0.759146 0.825837 0.053 Uiso 0.6 1 calc R U P A 1
H24B H 0.723263 0.752456 0.903819 0.053 Uiso 0.6 1 calc R U P A 1
H24C H 0.617382 0.776270 0.847598 0.053 Uiso 0.6 1 calc R U P A 1
C24A C 0.7503(13) 0.6666(13) 0.8542(9) 0.074(5) Uiso 0.4 1 d . . P A 2
H24D H 0.757608 0.611232 0.830757 0.111 Uiso 0.4 1 calc R U P A 2
H24E H 0.787244 0.660332 0.902761 0.111 Uiso 0.4 1 calc R U P A 2
H24F H 0.777604 0.717523 0.836146 0.111 Uiso 0.4 1 calc R U P A 2
C0AA C 0.6414(10) 0.6827(14) 0.8435(6) 0.031(4) Uiso 0.35(2) 1 d . . P A 2
H0AA H 0.626403 0.747916 0.837700 0.038 Uiso 0.35(2) 1 calc R U P A 2
H0AB H 0.624773 0.661353 0.883253 0.038 Uiso 0.35(2) 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
Re01 N11 1.673(3) . ?
Re01 C21 2.111(3) . ?
Re01 C00J 2.112(3) . ?
Re01 C00F 2.114(3) . ?
Re01 C22 2.116(3) . ?
Re01 N17 2.355(3) 3_666 ?
Re02 N00I 1.673(3) . ?
Re02 C20 2.107(3) . ?
Re02 C00M 2.114(3) . ?
Re02 C009 2.115(3) . ?
Re02 C00P 2.122(3) . ?
Re02 N008 2.372(3) . ?
N17 C20 1.151(4) . ?
O004 H00D 0.8518 . ?
O004 H00E 0.8498 . ?
N006 C00Z 1.330(5) . ?
N006 C00W 1.369(5) . ?
N006 C01C 1.487(7) . ?
N006 C0AA 1.532(14) . ?
N15 C009 1.149(4) . ?
N008 C21 1.155(4) . ?
N00B C00Z 1.309(5) . ?
N00B C00X 1.368(4) . ?
N00B C00S 1.469(4) . ?
N00C C00Y 1.321(6) . ?
N00C C015 1.387(5) . ?
N00C C019 1.468(6) . ?
N00D C00V 1.325(5) . ?
N00D C018 1.387(5) . ?
N00D C016 1.465(6) . ?
N00E C00M 1.157(4) . ?
C00F N12 1.150(4) . ?
N00G C00V 1.319(5) . ?
N00G C014 1.383(5) . ?
N00G C012 1.466(5) . ?
N00H C00Y 1.334(6) . ?
N00H C017 1.367(6) . ?
N00H C01B 1.469(6) . ?
C00J N13 1.150(5) . ?
N16 C00P 1.144(5) . ?
N14 C22 1.155(4) . ?
N10 C011 1.328(7) . ?
N10 C013 1.376(5) . ?
N10 C01A 1.455(7) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
N9 C011 1.320(6) . ?
N9 C010 1.391(6) . ?
N9 C01F 1.513(7) . ?
C00V H00V 0.9500 . ?
C00W C00X 1.346(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C013 1.347(8) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 C01D 1.483(6) . ?
C012 H01K 0.9900 . ?
C012 H01L 0.9900 . ?
C013 H013 0.9500 . ?
C014 C018 1.340(7) . ?
C014 H014 0.9500 . ?
C015 C017 1.338(7) . ?
C015 H015 0.9500 . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 C01E 1.475(8) . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
C01B H01G 0.9800 . ?
C01C C24 1.482(11) . ?
C01C H01A 0.9900 . ?
C01C H01B 0.9900 . ?
C01D H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01E H01H 0.9800 . ?
C01E H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01F C23 1.497(11) . ?
C01F H01V 0.9900 . ?
C01F H01W 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O5 O5 1.53(3) 3_565 ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A C0AA 1.49(2) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?

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
N11 Re01 C21 97.18(13) . . ?
N11 Re01 C00J 97.01(14) . . ?
C21 Re01 C00J 165.78(13) . . ?
N11 Re01 C00F 97.62(13) . . ?
C21 Re01 C00F 91.00(12) . . ?
C00J Re01 C00F 87.97(13) . . ?
N11 Re01 C22 98.33(13) . . ?
C21 Re01 C22 89.29(11) . . ?
C00J Re01 C22 87.81(13) . . ?
C00F Re01 C22 163.88(13) . . ?
N11 Re01 N17 177.46(12) . 3_666 ?
C21 Re01 N17 85.36(10) . 3_666 ?
C00J Re01 N17 80.45(12) . 3_666 ?
C00F Re01 N17 82.39(11) . 3_666 ?
C22 Re01 N17 81.57(11) . 3_666 ?
N00I Re02 C20 96.26(13) . . ?
N00I Re02 C00M 97.75(13) . . ?
C20 Re02 C00M 165.82(12) . . ?
N00I Re02 C009 96.90(13) . . ?
C20 Re02 C009 88.70(12) . . ?
C00M Re02 C009 87.41(12) . . ?
N00I Re02 C00P 97.81(13) . . ?
C20 Re02 C00P 90.97(12) . . ?
C00M Re02 C00P 89.34(13) . . ?
C009 Re02 C00P 165.24(12) . . ?
N00I Re02 N008 177.92(12) . . ?
C20 Re02 N008 81.71(10) . . ?
C00M Re02 N008 84.27(11) . . ?
C009 Re02 N008 82.63(11) . . ?
C00P Re02 N008 82.72(11) . . ?
C20 N17 Re01 170.1(2) . 3_666 ?
H00D O004 H00E 104.4 . . ?
N17 C20 Re02 177.4(3) . . ?
C00Z N006 C00W 108.0(3) . . ?
C00Z N006 C01C 122.7(4) . . ?
C00W N006 C01C 128.8(4) . . ?
C00Z N006 C0AA 132.8(6) . . ?
C00W N006 C0AA 116.7(6) . . ?
C21 N008 Re02 175.8(2) . . ?
N15 C009 Re02 178.4(3) . . ?
N008 C21 Re01 177.3(3) . . ?
C00Z N00B C00X 108.4(3) . . ?
C00Z N00B C00S 125.8(3) . . ?
C00X N00B C00S 125.8(3) . . ?
C00Y N00C C015 107.8(4) . . ?
C00Y N00C C019 125.1(4) . . ?
C015 N00C C019 127.1(4) . . ?
C00V N00D C018 107.9(3) . . ?
C00V N00D C016 126.9(3) . . ?
C018 N00D C016 125.2(4) . . ?
N12 C00F Re01 176.8(3) . . ?
C00V N00G C014 108.4(3) . . ?
C00V N00G C012 125.9(3) . . ?
C014 N00G C012 125.7(4) . . ?
C00Y N00H C017 107.7(4) . . ?
C00Y N00H C01B 126.2(4) . . ?
C017 N00H C01B 126.1(4) . . ?
N13 C00J Re01 178.1(3) . . ?
N00E C00M Re02 177.6(3) . . ?
C011 N10 C013 108.5(4) . . ?
C011 N10 C01A 125.0(4) . . ?
C013 N10 C01A 126.5(5) . . ?
N16 C00P Re02 177.6(3) . . ?
N14 C22 Re01 178.5(3) . . ?
N00B C00S H00A 109.5 . . ?
N00B C00S H00B 109.5 . . ?
H00A C00S H00B 109.5 . . ?
N00B C00S H00C 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C011 N9 C010 107.3(4) . . ?
C011 N9 C01F 126.9(4) . . ?
C010 N9 C01F 125.7(4) . . ?
N00G C00V N00D 109.4(3) . . ?
N00G C00V H00V 125.3 . . ?
N00D C00V H00V 125.3 . . ?
C00X C00W N006 106.9(3) . . ?
C00X C00W H00W 126.6 . . ?
N006 C00W H00W 126.6 . . ?
C00W C00X N00B 107.4(3) . . ?
C00W C00X H00X 126.3 . . ?
N00B C00X H00X 126.3 . . ?
N00C C00Y N00H 109.4(4) . . ?
N00C C00Y H00Y 125.3 . . ?
N00H C00Y H00Y 125.3 . . ?
N00B C00Z N006 109.3(3) . . ?
N00B C00Z H00Z 125.4 . . ?
N006 C00Z H00Z 125.4 . . ?
C013 C010 N9 107.7(4) . . ?
C013 C010 H010 126.1 . . ?
N9 C010 H010 126.1 . . ?
N9 C011 N10 109.8(4) . . ?
N9 C011 H011 125.1 . . ?
N10 C011 H011 125.1 . . ?
N00G C012 C01D 109.0(3) . . ?
N00G C012 H01K 109.9 . . ?
C01D C012 H01K 109.9 . . ?
N00G C012 H01L 109.9 . . ?
C01D C012 H01L 109.9 . . ?
H01K C012 H01L 108.3 . . ?
C010 C013 N10 106.7(4) . . ?
C010 C013 H013 126.6 . . ?
N10 C013 H013 126.6 . . ?
C018 C014 N00G 107.1(4) . . ?
C018 C014 H014 126.4 . . ?
N00G C014 H014 126.4 . . ?
C017 C015 N00C 107.0(4) . . ?
C017 C015 H015 126.5 . . ?
N00C C015 H015 126.5 . . ?
N00D C016 H01M 109.5 . . ?
N00D C016 H01N 109.5 . . ?
H01M C016 H01N 109.5 . . ?
N00D C016 H01O 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C015 C017 N00H 108.1(4) . . ?
C015 C017 H017 125.9 . . ?
N00H C017 H017 125.9 . . ?
C014 C018 N00D 107.2(4) . . ?
C014 C018 H018 126.4 . . ?
N00D C018 H018 126.4 . . ?
N00C C019 C01E 111.8(4) . . ?
N00C C019 H01C 109.3 . . ?
C01E C019 H01C 109.3 . . ?
N00C C019 H01D 109.3 . . ?
C01E C019 H01D 109.3 . . ?
H01C C019 H01D 107.9 . . ?
N10 C01A H01S 109.5 . . ?
N10 C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
N10 C01A H01U 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
N00H C01B H01E 109.5 . . ?
N00H C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
N00H C01B H01G 109.5 . . ?
H01E C01B H01G 109.5 . . ?
H01F C01B H01G 109.5 . . ?
C24 C01C N006 107.8(6) . . ?
C24 C01C H01A 110.1 . . ?
N006 C01C H01A 110.1 . . ?
C24 C01C H01B 110.1 . . ?
N006 C01C H01B 110.1 . . ?
H01A C01C H01B 108.5 . . ?
C012 C01D H01P 109.5 . . ?
C012 C01D H01Q 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
C012 C01D H01R 109.5 . . ?
H01P C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C019 C01E H01H 109.5 . . ?
C019 C01E H01I 109.5 . . ?
H01H C01E H01I 109.5 . . ?
C019 C01E H01J 109.5 . . ?
H01H C01E H01J 109.5 . . ?
H01I C01E H01J 109.5 . . ?
C23 C01F N9 109.7(5) . . ?
C23 C01F H01V 109.7 . . ?
N9 C01F H01V 109.7 . . ?
C23 C01F H01W 109.7 . . ?
N9 C01F H01W 109.7 . . ?
H01V C01F H01W 108.2 . . ?
C01F C23 H23A 109.5 . . ?
C01F C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C01F C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C01C C24 H24A 109.5 . . ?
C01C C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C01C C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C0AA C24A H24D 109.5 . . ?
C0AA C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C0AA C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C24A C0AA N006 108.5(12) . . ?
C24A C0AA H0AA 110.0 . . ?
N006 C0AA H0AA 110.0 . . ?
C24A C0AA H0AB 110.0 . . ?
N006 C0AA H0AB 110.0 . . ?
H0AA C0AA H0AB 108.4 . . ?

_refine_diff_density_max         1.713
_refine_diff_density_min         -2.077
_refine_diff_density_rms         0.142



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_preparation       Luminescent
