# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_RephenMata
_database_code_depnum_ccdc_archive 'CCDC 1973259'
loop_
_audit_author_name
_audit_author_address
'Maron Anna'
;University of Silesia
Poland
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H58 Cl N4 O3 Re, C2 H3 N'
_chemical_formula_sum            'C57 H61 Cl N5 O3 Re'
_chemical_formula_weight         1085.75

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'
Cl Cl 0.1484 0.1585 '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                   16.1302(4)
_cell_length_b                   17.2130(5)
_cell_length_c                   19.1090(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.268(3)
_cell_angle_gamma                90
_cell_volume                     5164.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      3.8420
_cell_measurement_theta_max      28.8770

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             2216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28925
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.453
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12314
_reflns_number_gt                9492
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0235P)²+7.0822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12314
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.80993(2) 0.55540(2) 0.50629(2) 0.03855(6) Uani 1 1 d . . . . .
Cl1 Cl 0.8437(2) 0.4236(2) 0.4743(2) 0.0598(14) Uani 0.646(14) 1 d . . P A 1
C3 C 0.7812(15) 0.6618(11) 0.5250(10) 0.060(5) Uani 0.646(14) 1 d . . P A 1
O3 O 0.7684(6) 0.7236(6) 0.5396(6) 0.092(3) Uani 0.646(14) 1 d . . P A 1
Cl1A Cl 0.7682(8) 0.6886(5) 0.5116(7) 0.065(3) Uani 0.354(14) 1 d . . P A 2
C3A C 0.8427(14) 0.4448(13) 0.5019(11) 0.047(5) Uani 0.354(14) 1 d . . P A 2
O3A O 0.8571(8) 0.3818(10) 0.4997(11) 0.087(5) Uani 0.354(14) 1 d . . P A 2
O1 O 0.7123(3) 0.4963(3) 0.6152(2) 0.0888(13) Uani 1 1 d . . . . .
O2 O 0.9691(3) 0.5759(3) 0.6274(2) 0.0868(13) Uani 1 1 d . . . . .
N1 N 0.86528(19) 0.58890(19) 0.41742(17) 0.0331(7) Uani 1 1 d . . . . .
N2 N 0.7063(2) 0.54691(19) 0.41119(17) 0.0336(7) Uani 1 1 d . . . . .
N3 N 0.9621(2) 0.6133(2) 0.23168(18) 0.0409(8) Uani 1 1 d . . . . .
N4 N 0.5153(2) 0.5488(2) 0.21895(19) 0.0425(8) Uani 1 1 d . . . . .
C1 C 0.7501(3) 0.5196(3) 0.5755(3) 0.0545(12) Uani 1 1 d . . . . .
C2 C 0.9096(3) 0.5670(3) 0.5828(2) 0.0527(12) Uani 1 1 d . . . . .
C4 C 0.9447(3) 0.6118(3) 0.4204(2) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.979918 0.620489 0.465552 0.051 Uiso 1 1 calc R U . . .
C5 C 0.9785(3) 0.6236(3) 0.3614(2) 0.0426(10) Uani 1 1 d . . . . .
H5 H 1.034191 0.641171 0.367387 0.051 Uiso 1 1 calc R U . . .
C6 C 0.9295(2) 0.6094(2) 0.2929(2) 0.0353(9) Uani 1 1 d . . . . .
C7 C 0.8414(2) 0.5923(2) 0.2870(2) 0.0322(8) Uani 1 1 d . . . . .
C8 C 0.7789(2) 0.5884(3) 0.2205(2) 0.0390(10) Uani 1 1 d . . . . .
H8 H 0.796201 0.594568 0.177609 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6964(2) 0.5763(3) 0.2181(2) 0.0388(10) Uani 1 1 d . . . . .
H9 H 0.657814 0.576213 0.173672 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6661(2) 0.5636(2) 0.2811(2) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.5795(2) 0.5467(2) 0.2818(2) 0.0348(9) Uani 1 1 d . . . . .
C12 C 0.5625(3) 0.5253(3) 0.3468(2) 0.0406(10) Uani 1 1 d . . . . .
H12 H 0.507697 0.510325 0.348821 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6262(3) 0.5261(3) 0.4087(2) 0.0417(10) Uani 1 1 d . . . . .
H13 H 0.612427 0.511136 0.451405 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7261(2) 0.5640(2) 0.34721(19) 0.0295(8) Uani 1 1 d . . . . .
C15 C 0.8134(2) 0.5817(2) 0.3501(2) 0.0302(8) Uani 1 1 d . . . . .
C16 C 1.0391(2) 0.6574(2) 0.2337(2) 0.0370(9) Uani 1 1 d . . . . .
C17 C 1.1182(3) 0.6251(3) 0.2594(3) 0.0489(11) Uani 1 1 d . . . . .
H17 H 1.122872 0.574183 0.276061 0.059 Uiso 1 1 calc R U . . .
C18 C 1.1906(3) 0.6684(3) 0.2607(3) 0.0479(11) Uani 1 1 d . . . . .
H18 H 1.243617 0.646259 0.279508 0.057 Uiso 1 1 calc R U . . .
C19 C 1.1868(3) 0.7439(2) 0.2346(2) 0.0378(9) Uani 1 1 d . . . . .
C20 C 1.1065(3) 0.7739(3) 0.2078(3) 0.0508(12) Uani 1 1 d . . . . .
H20 H 1.101364 0.824145 0.189291 0.061 Uiso 1 1 calc R U . . .
C21 C 1.0333(3) 0.7317(3) 0.2075(3) 0.0498(11) Uani 1 1 d . . . . .
H21 H 0.980126 0.753888 0.189474 0.060 Uiso 1 1 calc R U . . .
C22 C 1.2668(3) 0.7912(3) 0.2338(2) 0.0460(11) Uani 1 1 d . . . . .
C23 C 1.2574(5) 0.8729(4) 0.2483(8) 0.199(7) Uani 1 1 d . . . . .
H23A H 1.208393 0.893197 0.214925 0.298 Uiso 1 1 calc R U . . .
H23B H 1.307318 0.900479 0.243125 0.298 Uiso 1 1 calc R U . . .
H23C H 1.250093 0.879143 0.296463 0.298 Uiso 1 1 calc R U . . .
C24 C 1.3425(5) 0.7634(6) 0.2927(5) 0.151(4) Uani 1 1 d . . . . .
H24A H 1.334371 0.779114 0.338931 0.226 Uiso 1 1 calc R U . . .
H24B H 1.394082 0.785951 0.285033 0.226 Uiso 1 1 calc R U . . .
H24C H 1.346274 0.707830 0.291121 0.226 Uiso 1 1 calc R U . . .
C25 C 1.2942(5) 0.7753(5) 0.1649(4) 0.108(3) Uani 1 1 d . . . . .
H25A H 1.296660 0.720246 0.157755 0.162 Uiso 1 1 calc R U . . .
H25B H 1.349390 0.797587 0.167640 0.162 Uiso 1 1 calc R U . . .
H25C H 1.253847 0.798026 0.125287 0.162 Uiso 1 1 calc R U . . .
C26 C 0.9432(2) 0.5523(3) 0.1788(2) 0.0379(9) Uani 1 1 d . . . . .
C27 C 0.9358(3) 0.4765(3) 0.1988(2) 0.0408(10) Uani 1 1 d . . . . .
H27 H 0.945337 0.463974 0.247384 0.049 Uiso 1 1 calc R U . . .
C28 C 0.9143(3) 0.4184(3) 0.1477(2) 0.0427(10) Uani 1 1 d . . . . .
H28 H 0.908771 0.367617 0.162607 0.051 Uiso 1 1 calc R U . . .
C29 C 0.9010(3) 0.4343(3) 0.0752(2) 0.0427(10) Uani 1 1 d . . . . .
C30 C 0.9112(3) 0.5103(3) 0.0566(2) 0.0565(13) Uani 1 1 d . . . . .
H30 H 0.904267 0.522646 0.008246 0.068 Uiso 1 1 calc R U . . .
C31 C 0.9313(3) 0.5692(3) 0.1070(2) 0.0528(12) Uani 1 1 d . . . . .
H31 H 0.936793 0.620012 0.092206 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8770(3) 0.3675(3) 0.0201(3) 0.0540(12) Uani 1 1 d . . . . .
C33 C 0.8516(5) 0.3978(4) -0.0568(3) 0.091(2) Uani 1 1 d . . . . .
H33A H 0.897296 0.428259 -0.067050 0.137 Uiso 1 1 calc R U . . .
H33B H 0.801552 0.429519 -0.062329 0.137 Uiso 1 1 calc R U . . .
H33C H 0.839952 0.354784 -0.089575 0.137 Uiso 1 1 calc R U . . .
C34 C 0.9544(4) 0.3152(4) 0.0247(4) 0.090(2) Uani 1 1 d . . . . .
H34A H 0.940817 0.275081 -0.011041 0.136 Uiso 1 1 calc R U . . .
H34B H 0.969908 0.292052 0.071571 0.136 Uiso 1 1 calc R U . . .
H34C H 1.001199 0.345487 0.016375 0.136 Uiso 1 1 calc R U . . .
C35 C 0.8055(5) 0.3193(5) 0.0364(4) 0.120(3) Uani 1 1 d . . . . .
H35A H 0.757885 0.352382 0.037717 0.180 Uiso 1 1 calc R U . . .
H35B H 0.824598 0.294401 0.082238 0.180 Uiso 1 1 calc R U . . .
H35C H 0.788461 0.280656 -0.000232 0.180 Uiso 1 1 calc R U . . .
C36 C 0.4417(2) 0.4997(2) 0.2140(2) 0.0370(9) Uani 1 1 d . . . . .
C37 C 0.4493(3) 0.4210(3) 0.2100(3) 0.0546(13) Uani 1 1 d . . . . .
H37 H 0.502230 0.399096 0.211024 0.066 Uiso 1 1 calc R U . . .
C38 C 0.3793(3) 0.3738(3) 0.2046(3) 0.0564(13) Uani 1 1 d . . . . .
H38 H 0.386003 0.320374 0.201286 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2987(3) 0.4036(3) 0.2039(2) 0.0417(10) Uani 1 1 d . . . . .
C40 C 0.2935(3) 0.4828(3) 0.2069(3) 0.0532(12) Uani 1 1 d . . . . .
H40 H 0.240772 0.505295 0.205551 0.064 Uiso 1 1 calc R U . . .
C41 C 0.3631(3) 0.5306(3) 0.2118(3) 0.0510(12) Uani 1 1 d . . . . .
H41 H 0.356501 0.584198 0.213663 0.061 Uiso 1 1 calc R U . . .
C42 C 0.2224(3) 0.3502(3) 0.2005(3) 0.0526(12) Uani 1 1 d . . . . .
C43 C 0.2147(5) 0.2928(5) 0.1425(5) 0.139(4) Uani 1 1 d . . . . .
H43A H 0.211452 0.319172 0.097689 0.209 Uiso 1 1 calc R U . . .
H43B H 0.163998 0.262548 0.139571 0.209 Uiso 1 1 calc R U . . .
H43C H 0.263473 0.259229 0.152356 0.209 Uiso 1 1 calc R U . . .
C44 C 0.2350(5) 0.3057(5) 0.2711(4) 0.117(3) Uani 1 1 d . . . . .
H44A H 0.285342 0.274286 0.277609 0.175 Uiso 1 1 calc R U . . .
H44B H 0.186492 0.272924 0.269999 0.175 Uiso 1 1 calc R U . . .
H44C H 0.240922 0.341795 0.310240 0.175 Uiso 1 1 calc R U . . .
C45 C 0.1411(4) 0.3934(4) 0.1926(7) 0.171(5) Uani 1 1 d . . . . .
H45A H 0.144993 0.427663 0.232886 0.256 Uiso 1 1 calc R U . . .
H45B H 0.095349 0.357263 0.190938 0.256 Uiso 1 1 calc R U . . .
H45C H 0.130431 0.423174 0.149005 0.256 Uiso 1 1 calc R U . . .
C46 C 0.5075(2) 0.6124(3) 0.1705(2) 0.0396(10) Uani 1 1 d . . . . .
C47 C 0.5315(3) 0.6857(3) 0.1923(2) 0.0474(11) Uani 1 1 d . . . . .
H47 H 0.552474 0.695434 0.241050 0.057 Uiso 1 1 calc R U . . .
C48 C 0.5257(3) 0.7466(3) 0.1438(3) 0.0508(12) Uani 1 1 d . . . . .
H48 H 0.544398 0.795836 0.160434 0.061 Uiso 1 1 calc R U . . .
C49 C 0.4923(3) 0.7350(3) 0.0707(3) 0.0469(11) Uani 1 1 d . . . . .
C50 C 0.4660(3) 0.6607(3) 0.0494(3) 0.0601(14) Uani 1 1 d . . . . .
H50 H 0.442807 0.650987 0.000998 0.072 Uiso 1 1 calc R U . . .
C51 C 0.4732(3) 0.6001(3) 0.0980(2) 0.0557(13) Uani 1 1 d . . . . .
H51 H 0.454800 0.550676 0.081786 0.067 Uiso 1 1 calc R U . . .
C52 C 0.4824(3) 0.8016(3) 0.0154(3) 0.0582(13) Uani 1 1 d . . . . .
C53 C 0.5290(5) 0.8742(3) 0.0487(3) 0.0842(19) Uani 1 1 d . . . . .
H53A H 0.509914 0.888027 0.091038 0.126 Uiso 1 1 calc R U . . .
H53B H 0.517375 0.916068 0.014671 0.126 Uiso 1 1 calc R U . . .
H53C H 0.589181 0.864262 0.061328 0.126 Uiso 1 1 calc R U . . .
C54 C 0.5199(4) 0.7772(4) -0.0479(3) 0.0787(17) Uani 1 1 d . . . . .
H54A H 0.579948 0.768377 -0.031240 0.118 Uiso 1 1 calc R U . . .
H54B H 0.510445 0.817664 -0.083416 0.118 Uiso 1 1 calc R U . . .
H54C H 0.492749 0.730323 -0.068699 0.118 Uiso 1 1 calc R U . . .
C55 C 0.3882(4) 0.8204(4) -0.0092(4) 0.090(2) Uani 1 1 d . . . . .
H55A H 0.357265 0.773935 -0.026513 0.135 Uiso 1 1 calc R U . . .
H55B H 0.379913 0.858222 -0.047016 0.135 Uiso 1 1 calc R U . . .
H55C H 0.367820 0.840804 0.030550 0.135 Uiso 1 1 calc R U . . .
N5 N 0.3600(11) -0.0276(7) 0.4368(7) 0.213(7) Uani 1 1 d . . . . .
C56 C 0.3407(10) 0.0289(10) 0.4661(7) 0.165(7) Uani 1 1 d . . . . .
C57 C 0.3216(10) 0.0968(10) 0.4990(8) 0.235(8) Uani 1 1 d . . . . .
H57A H 0.307046 0.137224 0.463660 0.281 Uiso 1 1 calc R U . . .
H57B H 0.370161 0.112485 0.535426 0.281 Uiso 1 1 calc R U . . .
H57C H 0.274246 0.087490 0.520529 0.281 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.910(5) . ?
Re1 C2 1.919(5) . ?
Re1 C3 1.94(2) . ?
Re1 C3A 1.98(2) . ?
Re1 N1 2.170(3) . ?
Re1 N2 2.173(3) . ?
Re1 Cl1A 2.398(9) . ?
Re1 Cl1 2.444(3) . ?
C3 O3 1.13(3) . ?
C3A O3A 1.11(3) . ?
O1 C1 1.149(6) . ?
O2 C2 1.138(5) . ?
N1 C4 1.329(5) . ?
N1 C15 1.370(5) . ?
N2 C13 1.331(5) . ?
N2 C14 1.365(5) . ?
N3 C6 1.390(5) . ?
N3 C26 1.440(5) . ?
N3 C16 1.449(5) . ?
N4 C11 1.395(5) . ?
N4 C46 1.420(5) . ?
N4 C36 1.442(5) . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(5) . ?
C7 C15 1.393(5) . ?
C7 C8 1.431(5) . ?
C8 C9 1.337(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(5) . ?
C9 H9 0.9300 . ?
C10 C14 1.404(5) . ?
C10 C11 1.431(5) . ?
C11 C12 1.382(6) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.430(5) . ?
C16 C21 1.368(6) . ?
C16 C17 1.375(6) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(6) . ?
C19 C22 1.529(6) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.447(8) . ?
C22 C25 1.508(7) . ?
C22 C24 1.535(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.372(6) . ?
C26 C27 1.374(6) . ?
C27 C28 1.385(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(6) . ?
C29 C32 1.547(6) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C35 1.512(8) . ?
C32 C33 1.524(7) . ?
C32 C34 1.525(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.363(6) . ?
C36 C41 1.367(6) . ?
C37 C38 1.375(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.396(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.368(6) . ?
C39 C42 1.525(6) . ?
C40 C41 1.377(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.467(8) . ?
C42 C45 1.485(8) . ?
C42 C44 1.525(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.358(6) . ?
C46 C51 1.386(6) . ?
C47 C48 1.388(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.392(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.380(7) . ?
C49 C52 1.542(6) . ?
C50 C51 1.382(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C55 1.520(7) . ?
C52 C53 1.520(7) . ?
C52 C54 1.529(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N5 C56 1.20(2) . ?
C56 C57 1.40(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C2 88.5(2) . . ?
C1 Re1 C3 89.8(7) . . ?
C2 Re1 C3 87.4(6) . . ?
C1 Re1 C3A 84.3(8) . . ?
C2 Re1 C3A 87.0(6) . . ?
C1 Re1 N1 172.69(16) . . ?
C2 Re1 N1 98.37(17) . . ?
C3 Re1 N1 93.0(6) . . ?
C3A Re1 N1 93.5(7) . . ?
C1 Re1 N2 98.26(17) . . ?
C2 Re1 N2 173.25(17) . . ?
C3 Re1 N2 92.7(6) . . ?
C3A Re1 N2 93.5(5) . . ?
N1 Re1 N2 74.88(11) . . ?
C1 Re1 Cl1A 95.0(3) . . ?
C2 Re1 Cl1A 93.6(4) . . ?
C3A Re1 Cl1A 179.2(8) . . ?
N1 Re1 Cl1A 87.1(3) . . ?
N2 Re1 Cl1A 86.0(3) . . ?
C1 Re1 Cl1 92.93(19) . . ?
C2 Re1 Cl1 95.22(17) . . ?
C3 Re1 Cl1 176.2(5) . . ?
N1 Re1 Cl1 83.99(14) . . ?
N2 Re1 Cl1 84.33(13) . . ?
O3 C3 Re1 175.8(16) . . ?
O3A C3A Re1 177(2) . . ?
C4 N1 C15 116.2(3) . . ?
C4 N1 Re1 127.7(3) . . ?
C15 N1 Re1 116.1(2) . . ?
C13 N2 C14 116.8(3) . . ?
C13 N2 Re1 127.0(3) . . ?
C14 N2 Re1 116.2(2) . . ?
C6 N3 C26 119.8(3) . . ?
C6 N3 C16 119.3(3) . . ?
C26 N3 C16 116.3(3) . . ?
C11 N4 C46 121.2(3) . . ?
C11 N4 C36 118.6(3) . . ?
C46 N4 C36 117.3(3) . . ?
O1 C1 Re1 177.4(5) . . ?
O2 C2 Re1 178.0(5) . . ?
N1 C4 C5 124.6(4) . . ?
N1 C4 H4 117.7 . . ?
C5 C4 H4 117.7 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N3 122.9(3) . . ?
C5 C6 C7 116.9(4) . . ?
N3 C6 C7 120.2(3) . . ?
C15 C7 C6 118.1(3) . . ?
C15 C7 C8 117.4(3) . . ?
C6 C7 C8 124.4(4) . . ?
C9 C8 C7 122.1(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C14 C10 C9 117.6(3) . . ?
C14 C10 C11 117.7(3) . . ?
C9 C10 C11 124.6(3) . . ?
C12 C11 N4 121.3(3) . . ?
C12 C11 C10 117.3(3) . . ?
N4 C11 C10 121.3(4) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
N2 C13 C12 124.1(4) . . ?
N2 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N2 C14 C10 123.4(3) . . ?
N2 C14 C15 116.3(3) . . ?
C10 C14 C15 120.3(3) . . ?
N1 C15 C7 123.5(3) . . ?
N1 C15 C14 116.0(3) . . ?
C7 C15 C14 120.4(3) . . ?
C21 C16 C17 119.2(4) . . ?
C21 C16 N3 119.7(4) . . ?
C17 C16 N3 121.1(4) . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 116.5(4) . . ?
C20 C19 C22 121.3(4) . . ?
C18 C19 C22 122.3(4) . . ?
C19 C20 C21 122.1(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 120.2(4) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C25 114.1(7) . . ?
C23 C22 C19 112.9(4) . . ?
C25 C22 C19 109.2(4) . . ?
C23 C22 C24 105.3(7) . . ?
C25 C22 C24 104.0(6) . . ?
C19 C22 C24 111.0(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.6(4) . . ?
C31 C26 N3 120.4(4) . . ?
C27 C26 N3 120.9(4) . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 116.6(4) . . ?
C30 C29 C32 123.8(4) . . ?
C28 C29 C32 119.6(4) . . ?
C29 C30 C31 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C30 119.8(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C35 C32 C33 109.8(5) . . ?
C35 C32 C34 108.5(5) . . ?
C33 C32 C34 107.1(5) . . ?
C35 C32 C29 110.5(4) . . ?
C33 C32 C29 111.9(4) . . ?
C34 C32 C29 109.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 118.6(4) . . ?
C37 C36 N4 120.1(4) . . ?
C41 C36 N4 121.2(4) . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 122.1(4) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 115.5(4) . . ?
C40 C39 C42 123.1(4) . . ?
C38 C39 C42 121.4(4) . . ?
C39 C40 C41 122.9(4) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C36 C41 C40 120.3(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C45 109.9(6) . . ?
C43 C42 C39 111.5(5) . . ?
C45 C42 C39 112.8(4) . . ?
C43 C42 C44 107.5(6) . . ?
C45 C42 C44 106.0(7) . . ?
C39 C42 C44 108.8(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.9(4) . . ?
C47 C46 N4 122.7(4) . . ?
C51 C46 N4 119.3(4) . . ?
C46 C47 C48 121.8(4) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C49 120.9(4) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 116.8(4) . . ?
C50 C49 C52 120.7(4) . . ?
C48 C49 C52 122.5(4) . . ?
C49 C50 C51 121.9(5) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C46 120.6(5) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C55 C52 C53 108.5(5) . . ?
C55 C52 C54 111.3(5) . . ?
C53 C52 C54 108.0(5) . . ?
C55 C52 C49 107.9(4) . . ?
C53 C52 C49 111.2(4) . . ?
C54 C52 C49 109.9(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N5 C56 C57 177.1(17) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
C15 N1 C4 C5 -4.3(6) . . . . ?
Re1 N1 C4 C5 172.1(3) . . . . ?
N1 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 N3 -173.9(4) . . . . ?
C4 C5 C6 C7 7.8(6) . . . . ?
C26 N3 C6 C5 133.8(4) . . . . ?
C16 N3 C6 C5 -21.3(6) . . . . ?
C26 N3 C6 C7 -47.9(5) . . . . ?
C16 N3 C6 C7 157.0(4) . . . . ?
C5 C6 C7 C15 -7.7(6) . . . . ?
N3 C6 C7 C15 173.9(4) . . . . ?
C5 C6 C7 C8 169.6(4) . . . . ?
N3 C6 C7 C8 -8.8(6) . . . . ?
C15 C7 C8 C9 1.0(6) . . . . ?
C6 C7 C8 C9 -176.4(4) . . . . ?
C7 C8 C9 C10 -2.4(7) . . . . ?
C8 C9 C10 C14 0.0(6) . . . . ?
C8 C9 C10 C11 -176.9(4) . . . . ?
C46 N4 C11 C12 134.8(4) . . . . ?
C36 N4 C11 C12 -25.7(6) . . . . ?
C46 N4 C11 C10 -47.7(6) . . . . ?
C36 N4 C11 C10 151.8(4) . . . . ?
C14 C10 C11 C12 -5.6(6) . . . . ?
C9 C10 C11 C12 171.3(4) . . . . ?
C14 C10 C11 N4 176.9(4) . . . . ?
C9 C10 C11 N4 -6.2(6) . . . . ?
N4 C11 C12 C13 -177.9(4) . . . . ?
C10 C11 C12 C13 4.6(6) . . . . ?
C14 N2 C13 C12 -3.9(6) . . . . ?
Re1 N2 C13 C12 176.9(3) . . . . ?
C11 C12 C13 N2 0.3(7) . . . . ?
C13 N2 C14 C10 2.6(6) . . . . ?
Re1 N2 C14 C10 -178.1(3) . . . . ?
C13 N2 C14 C15 -176.3(4) . . . . ?
Re1 N2 C14 C15 3.0(4) . . . . ?
C9 C10 C14 N2 -175.0(4) . . . . ?
C11 C10 C14 N2 2.1(6) . . . . ?
C9 C10 C14 C15 3.9(6) . . . . ?
C11 C10 C14 C15 -179.0(4) . . . . ?
C4 N1 C15 C7 4.1(6) . . . . ?
Re1 N1 C15 C7 -172.6(3) . . . . ?
C4 N1 C15 C14 -174.5(4) . . . . ?
Re1 N1 C15 C14 8.8(4) . . . . ?
C6 C7 C15 N1 1.8(6) . . . . ?
C8 C7 C15 N1 -175.6(4) . . . . ?
C6 C7 C15 C14 -179.6(4) . . . . ?
C8 C7 C15 C14 2.9(6) . . . . ?
N2 C14 C15 N1 -7.7(5) . . . . ?
C10 C14 C15 N1 173.3(3) . . . . ?
N2 C14 C15 C7 173.6(3) . . . . ?
C10 C14 C15 C7 -5.4(6) . . . . ?
C6 N3 C16 C21 -97.7(5) . . . . ?
C26 N3 C16 C21 106.4(5) . . . . ?
C6 N3 C16 C17 84.3(5) . . . . ?
C26 N3 C16 C17 -71.6(5) . . . . ?
C21 C16 C17 C18 1.9(7) . . . . ?
N3 C16 C17 C18 179.9(4) . . . . ?
C16 C17 C18 C19 -1.8(7) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C17 C18 C19 C22 -178.2(4) . . . . ?
C18 C19 C20 C21 0.8(7) . . . . ?
C22 C19 C20 C21 179.5(4) . . . . ?
C17 C16 C21 C20 -0.7(7) . . . . ?
N3 C16 C21 C20 -178.7(4) . . . . ?
C19 C20 C21 C16 -0.7(8) . . . . ?
C20 C19 C22 C23 37.3(8) . . . . ?
C18 C19 C22 C23 -144.1(7) . . . . ?
C20 C19 C22 C25 -90.8(6) . . . . ?
C18 C19 C22 C25 87.8(6) . . . . ?
C20 C19 C22 C24 155.2(6) . . . . ?
C18 C19 C22 C24 -26.2(7) . . . . ?
C6 N3 C26 C31 144.2(4) . . . . ?
C16 N3 C26 C31 -60.0(5) . . . . ?
C6 N3 C26 C27 -35.1(6) . . . . ?
C16 N3 C26 C27 120.7(4) . . . . ?
C31 C26 C27 C28 -1.9(6) . . . . ?
N3 C26 C27 C28 177.4(4) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C27 C28 C29 C32 -180.0(4) . . . . ?
C28 C29 C30 C31 -1.9(7) . . . . ?
C32 C29 C30 C31 179.0(5) . . . . ?
C27 C26 C31 C30 0.9(7) . . . . ?
N3 C26 C31 C30 -178.4(4) . . . . ?
C29 C30 C31 C26 1.0(8) . . . . ?
C30 C29 C32 C35 -132.2(6) . . . . ?
C28 C29 C32 C35 48.6(7) . . . . ?
C30 C29 C32 C33 -9.7(7) . . . . ?
C28 C29 C32 C33 171.2(5) . . . . ?
C30 C29 C32 C34 108.6(6) . . . . ?
C28 C29 C32 C34 -70.6(6) . . . . ?
C11 N4 C36 C37 -68.7(6) . . . . ?
C46 N4 C36 C37 130.1(5) . . . . ?
C11 N4 C36 C41 112.6(5) . . . . ?
C46 N4 C36 C41 -48.7(6) . . . . ?
C41 C36 C37 C38 -0.6(7) . . . . ?
N4 C36 C37 C38 -179.4(4) . . . . ?
C36 C37 C38 C39 -0.9(8) . . . . ?
C37 C38 C39 C40 1.8(8) . . . . ?
C37 C38 C39 C42 -177.8(5) . . . . ?
C38 C39 C40 C41 -1.3(8) . . . . ?
C42 C39 C40 C41 178.3(5) . . . . ?
C37 C36 C41 C40 1.0(7) . . . . ?
N4 C36 C41 C40 179.8(4) . . . . ?
C39 C40 C41 C36 -0.1(8) . . . . ?
C40 C39 C42 C43 130.5(6) . . . . ?
C38 C39 C42 C43 -49.8(7) . . . . ?
C40 C39 C42 C45 6.3(8) . . . . ?
C38 C39 C42 C45 -174.1(7) . . . . ?
C40 C39 C42 C44 -111.0(6) . . . . ?
C38 C39 C42 C44 68.6(7) . . . . ?
C11 N4 C46 C47 -29.8(6) . . . . ?
C36 N4 C46 C47 130.9(4) . . . . ?
C11 N4 C46 C51 150.8(4) . . . . ?
C36 N4 C46 C51 -48.5(6) . . . . ?
C51 C46 C47 C48 -2.6(7) . . . . ?
N4 C46 C47 C48 178.0(4) . . . . ?
C46 C47 C48 C49 2.0(7) . . . . ?
C47 C48 C49 C50 -0.3(7) . . . . ?
C47 C48 C49 C52 178.3(4) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C52 C49 C50 C51 -179.2(5) . . . . ?
C49 C50 C51 C46 0.0(8) . . . . ?
C47 C46 C51 C50 1.7(7) . . . . ?
N4 C46 C51 C50 -178.9(4) . . . . ?
C50 C49 C52 C55 70.8(7) . . . . ?
C48 C49 C52 C55 -107.7(6) . . . . ?
C50 C49 C52 C53 -170.3(5) . . . . ?
C48 C49 C52 C53 11.2(7) . . . . ?
C50 C49 C52 C54 -50.7(6) . . . . ?
C48 C49 C52 C54 130.8(5) . . . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.085

