# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ic21912_tw_sq
_database_code_depnum_ccdc_archive 'CCDC 2422959'
loop_
_audit_author_name
_audit_author_address
'Chia-Hsiang Chen'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H72 Cl N8 O3 Re'
_chemical_formula_weight         1547.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   20.0184(6)
_cell_length_b                   21.3728(7)
_cell_length_c                   22.6375(8)
_cell_angle_alpha                83.5455(17)
_cell_angle_beta                 74.0558(17)
_cell_angle_gamma                79.7460(17)
_cell_volume                     9143.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      74.89

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.236
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.721197
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65624
_diffrn_reflns_av_unetI/netI     0.1329
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         79.791
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             65624
_reflns_number_gt                37502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         65624
_refine_ls_number_parameters     1994
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2756
_refine_ls_wR_factor_gt          0.2091
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.872
_refine_ls_shift/su_max          0.001
_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 0.05322(2) 0.12195(2) 0.00417(2) 0.03974(15) Uani 1 1 d D . . . .
Cl1 Cl 0.0710(3) 0.1511(2) 0.1018(2) 0.0623(16) Uani 0.763(10) 1 d D U P A 1
O3 O 0.0181(7) 0.0989(5) -0.1158(6) 0.064(3) Uani 0.763(10) 1 d D U P A 1
C67 C 0.0297(11) 0.1080(8) -0.0708(7) 0.050(3) Uani 0.763(10) 1 d D U P A 1
Cl1' Cl -0.0022(8) 0.1103(7) -0.0782(7) 0.044(3) Uani 0.237(10) 1 d D U P A 2
O3' O 0.111(2) 0.1302(19) 0.1157(15) 0.057(5) Uani 0.237(10) 1 d D U P A 2
C67' C 0.083(3) 0.128(3) 0.078(2) 0.052(5) Uani 0.237(10) 1 d D U P A 2
O1 O 0.1276(5) -0.0160(4) 0.0151(5) 0.074(3) Uani 1 1 d . . . . .
C65 C 0.0990(5) 0.0373(5) 0.0110(6) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.1956(5) 0.1512(5) -0.0774(5) 0.084(3) Uani 1 1 d . . . . .
C66 C 0.1408(6) 0.1419(6) -0.0474(6) 0.057(3) Uani 1 1 d . . . . .
N1 N -0.0496(4) 0.1048(4) 0.0616(4) 0.039(2) Uani 1 1 d . . . . .
N2 N -0.1346(5) 0.0453(4) 0.1269(4) 0.041(2) Uani 1 1 d . . . . .
N3 N -0.0107(4) 0.2171(4) 0.0062(4) 0.038(2) Uani 1 1 d . . . . .
N4 N -0.0361(4) 0.3305(4) -0.0087(4) 0.035(2) Uani 1 1 d . . . . .
N5 N -0.8581(5) 0.4754(5) 0.3322(4) 0.044(2) Uani 1 1 d . . . . .
N6 N -0.8341(4) 0.3706(4) 0.3808(4) 0.042(2) Uani 1 1 d . . . . .
N7 N -0.7788(5) 0.6162(5) 0.4186(4) 0.047(2) Uani 1 1 d . . . . .
N8 N -0.6863(5) 0.6710(4) 0.3580(4) 0.047(2) Uani 1 1 d . . . . .
C1 C -0.0719(6) 0.0517(5) 0.0925(6) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.037810 0.014276 0.088837 0.055 Uiso 1 1 calc R U . . .
C2 C -0.0995(5) 0.1577(4) 0.0670(5) 0.034(2) Uani 1 1 d . . . . .
C3 C -0.0790(5) 0.2174(4) 0.0382(4) 0.031(2) Uani 1 1 d . . . . .
C4 C 0.0059(5) 0.2744(5) -0.0154(5) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.053279 0.275532 -0.038170 0.049 Uiso 1 1 calc R U . . .
C5 C -0.1035(5) 0.3309(5) 0.0246(5) 0.035(2) Uani 1 1 d . . . . .
C6 C -0.1283(5) 0.2735(4) 0.0481(5) 0.031(2) Uani 1 1 d . . . . .
C7 C -0.1978(5) 0.2713(4) 0.0840(5) 0.030(2) Uani 1 1 d . . . . .
C8 C -0.2179(5) 0.2125(4) 0.1112(5) 0.031(2) Uani 1 1 d . . . . .
C9 C -0.1689(5) 0.1567(5) 0.1026(5) 0.035(2) Uani 1 1 d . . . . .
C10 C -0.1853(5) 0.0975(5) 0.1326(5) 0.039(2) Uani 1 1 d . . . . .
C11 C -0.2546(5) 0.0941(5) 0.1724(5) 0.040(2) Uani 1 1 d . . . . .
C12 C -0.3048(5) 0.1505(5) 0.1781(5) 0.033(2) Uani 1 1 d . . . . .
C13 C -0.2864(5) 0.2110(5) 0.1500(5) 0.036(2) Uani 1 1 d . . . . .
C14 C -0.3323(5) 0.2674(4) 0.1645(4) 0.027(2) Uani 1 1 d . . . . .
C15 C -0.3121(5) 0.3274(5) 0.1379(5) 0.030(2) Uani 1 1 d . . . . .
C16 C -0.2441(5) 0.3285(4) 0.0964(4) 0.029(2) Uani 1 1 d . . . . .
C17 C -0.2216(5) 0.3882(4) 0.0713(5) 0.028(2) Uani 1 1 d . . . . .
C18 C -0.1513(5) 0.3902(4) 0.0366(4) 0.026(2) Uani 1 1 d . . . . .
C19 C -0.1286(5) 0.4497(5) 0.0185(5) 0.034(2) Uani 1 1 d . . . . .
H19 H -0.081873 0.451220 -0.005890 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1722(5) 0.5058(4) 0.0351(4) 0.029(2) Uani 1 1 d . . . . .
C21 C -0.2419(5) 0.5033(4) 0.0662(5) 0.030(2) Uani 1 1 d . . . . .
H21 H -0.272291 0.542156 0.076962 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2695(5) 0.4460(4) 0.0824(5) 0.030(2) Uani 1 1 d . . . . .
C23 C -0.3433(5) 0.4440(4) 0.1155(5) 0.031(2) Uani 1 1 d . . . . .
C24 C -0.3588(5) 0.3855(4) 0.1497(4) 0.029(2) Uani 1 1 d . . . . .
C25 C -0.4236(5) 0.3839(4) 0.1958(5) 0.030(2) Uani 1 1 d . . . . .
C26 C -0.4447(5) 0.3243(5) 0.2228(5) 0.031(2) Uani 1 1 d . . . . .
C27 C -0.4019(5) 0.2658(4) 0.2042(5) 0.030(2) Uani 1 1 d . . . . .
C28 C -0.4263(5) 0.2054(4) 0.2228(5) 0.032(2) Uani 1 1 d . . . . .
C29 C -0.3746(5) 0.1494(4) 0.2174(6) 0.038(3) Uani 1 1 d . . . . .
C30 C -0.3854(6) 0.0928(5) 0.2552(5) 0.041(3) Uani 1 1 d . . . . .
H30 H -0.428453 0.092873 0.286279 0.049 Uiso 1 1 calc R U . . .
C31 C -0.3371(6) 0.0375(5) 0.2496(5) 0.040(2) Uani 1 1 d . . . . .
C32 C -0.2721(6) 0.0387(5) 0.2073(5) 0.041(3) Uani 1 1 d . . . . .
H32 H -0.238782 0.000736 0.202106 0.049 Uiso 1 1 calc R U . . .
C33 C -0.4007(5) 0.4950(4) 0.1189(4) 0.030(2) Uani 1 1 d . . . . .
C34 C -0.4579(5) 0.4931(4) 0.1695(4) 0.029(2) Uani 1 1 d . . . . .
H34 H -0.492721 0.529978 0.175991 0.035 Uiso 1 1 calc R U . . .
C35 C -0.4679(5) 0.4402(4) 0.2121(4) 0.028(2) Uani 1 1 d . . . . .
C36 C -0.5277(5) 0.4404(5) 0.2657(4) 0.033(2) Uani 1 1 d . . . . .
C37 C -0.5515(5) 0.3810(4) 0.2891(5) 0.031(2) Uani 1 1 d . . . . .
C38 C -0.5121(5) 0.3229(4) 0.2625(4) 0.0253(19) Uani 1 1 d . . . . .
C39 C -0.5396(5) 0.2656(5) 0.2668(5) 0.034(2) Uani 1 1 d . . . . .
H39 H -0.588201 0.266399 0.286396 0.041 Uiso 1 1 calc R U . . .
C40 C -0.5015(5) 0.2084(4) 0.2449(4) 0.030(2) Uani 1 1 d . . . . .
C41 C -0.4729(6) 0.6681(5) 0.2747(5) 0.041(2) Uani 1 1 d . . . . .
C42 C -0.4308(6) 0.6075(5) 0.2671(5) 0.039(2) Uani 1 1 d . . . . .
H42 H -0.381096 0.604640 0.255707 0.047 Uiso 1 1 calc R U . . .
C43 C -0.4601(5) 0.5528(5) 0.2757(5) 0.033(2) Uani 1 1 d . . . . .
H43 H -0.430239 0.512776 0.271064 0.040 Uiso 1 1 calc R U . . .
C44 C -0.5330(5) 0.5546(4) 0.2913(4) 0.030(2) Uani 1 1 d . . . . .
C45 C -0.5743(5) 0.6132(5) 0.3060(5) 0.038(2) Uani 1 1 d . . . . .
C46 C -0.5438(6) 0.6694(5) 0.2959(5) 0.043(3) Uani 1 1 d . . . . .
H46 H -0.573394 0.709094 0.304170 0.052 Uiso 1 1 calc R U . . .
C47 C -0.6483(6) 0.6151(5) 0.3370(5) 0.037(2) Uani 1 1 d . . . . .
C48 C -0.7504(6) 0.6680(6) 0.3947(5) 0.048(3) Uani 1 1 d . . . . .
H48 H -0.779215 0.707701 0.405068 0.058 Uiso 1 1 calc R U . . .
C49 C -0.7410(5) 0.5632(5) 0.3972(5) 0.037(2) Uani 1 1 d . . . . .
H49 H -0.758326 0.524749 0.414367 0.045 Uiso 1 1 calc R U . . .
C50 C -0.6764(5) 0.5577(5) 0.3506(5) 0.032(2) Uani 1 1 d . . . . .
C51 C -0.6380(6) 0.4999(5) 0.3244(5) 0.036(2) Uani 1 1 d . . . . .
C52 C -0.5669(5) 0.4979(4) 0.2934(4) 0.028(2) Uani 1 1 d . . . . .
C53 C -0.7659(5) 0.3785(5) 0.3718(4) 0.035(2) Uani 1 1 d . . . . .
C54 C -0.8761(6) 0.4184(6) 0.3607(5) 0.042(3) Uani 1 1 d . . . . .
H54 H -0.923496 0.412666 0.366674 0.051 Uiso 1 1 calc R U . . .
C55 C -0.7912(5) 0.4824(5) 0.3262(5) 0.036(2) Uani 1 1 d . . . . .
H55 H -0.776245 0.521138 0.306976 0.043 Uiso 1 1 calc R U . . .
C56 C -0.7416(5) 0.4354(5) 0.3468(4) 0.032(2) Uani 1 1 d . . . . .
C57 C -0.6679(5) 0.4400(4) 0.3355(5) 0.031(2) Uani 1 1 d . . . . .
C58 C -0.6207(5) 0.3833(5) 0.3318(5) 0.033(2) Uani 1 1 d . . . . .
C59 C -0.6461(5) 0.3289(5) 0.3725(4) 0.032(2) Uani 1 1 d . . . . .
C60 C -0.6014(6) 0.2819(5) 0.3972(5) 0.038(2) Uani 1 1 d . . . . .
H60 H -0.552099 0.282430 0.384303 0.045 Uiso 1 1 calc R U . . .
C61 C -0.6272(6) 0.2347(5) 0.4403(5) 0.044(3) Uani 1 1 d . . . . .
H61 H -0.595585 0.204892 0.457916 0.053 Uiso 1 1 calc R U . . .
C62 C -0.6994(6) 0.2301(6) 0.4583(5) 0.047(3) Uani 1 1 d . . . . .
C63 C -0.7445(6) 0.2773(5) 0.4360(5) 0.039(3) Uani 1 1 d . . . . .
H63 H -0.793646 0.276410 0.449280 0.047 Uiso 1 1 calc R U . . .
C64 C -0.7191(6) 0.3272(5) 0.3938(5) 0.035(2) Uani 1 1 d . . . . .
C68 C -0.1412(5) 0.5689(5) 0.0234(5) 0.034(2) Uani 1 1 d . . . . .
C69 C -0.1992(5) 0.6280(5) 0.0280(6) 0.042(3) Uani 1 1 d . . . . .
H69A H -0.226961 0.625911 -0.001108 0.063 Uiso 1 1 calc R U . . .
H69B H -0.177383 0.666731 0.017968 0.063 Uiso 1 1 calc R U . . .
H69C H -0.229932 0.628690 0.069934 0.063 Uiso 1 1 calc R U . . .
C70 C -0.0902(7) 0.5728(5) -0.0417(5) 0.044(3) Uani 1 1 d . . . . .
H70A H -0.051821 0.536729 -0.045284 0.067 Uiso 1 1 calc R U . . .
H70B H -0.070925 0.612781 -0.048269 0.067 Uiso 1 1 calc R U . . .
H70C H -0.115699 0.571268 -0.072671 0.067 Uiso 1 1 calc R U . . .
C71 C -0.1023(6) 0.5700(5) 0.0718(5) 0.040(2) Uani 1 1 d . . . . .
H71A H -0.135359 0.569456 0.112713 0.059 Uiso 1 1 calc R U . . .
H71B H -0.080554 0.608737 0.064586 0.059 Uiso 1 1 calc R U . . .
H71C H -0.065699 0.532493 0.069392 0.059 Uiso 1 1 calc R U . . .
C72 C -0.3550(6) -0.0206(5) 0.2929(6) 0.051(3) Uani 1 1 d . . . . .
C73 C -0.3633(10) -0.0053(7) 0.3585(7) 0.087(5) Uani 1 1 d . . . . .
H73A H -0.317782 0.001077 0.363176 0.131 Uiso 1 1 calc R U . . .
H73B H -0.379973 -0.040818 0.386785 0.131 Uiso 1 1 calc R U . . .
H73C H -0.397384 0.033536 0.367930 0.131 Uiso 1 1 calc R U . . .
C74 C -0.4258(8) -0.0378(7) 0.2883(9) 0.085(5) Uani 1 1 d . . . . .
H74A H -0.463059 -0.001164 0.298501 0.128 Uiso 1 1 calc R U . . .
H74B H -0.437885 -0.074261 0.317142 0.128 Uiso 1 1 calc R U . . .
H74C H -0.420899 -0.048688 0.246218 0.128 Uiso 1 1 calc R U . . .
C75 C -0.2997(9) -0.0801(6) 0.2756(8) 0.098(6) Uani 1 1 d . . . . .
H75A H -0.296982 -0.090334 0.233816 0.147 Uiso 1 1 calc R U . . .
H75B H -0.313190 -0.116168 0.304662 0.147 Uiso 1 1 calc R U . . .
H75C H -0.253753 -0.071820 0.277459 0.147 Uiso 1 1 calc R U . . .
C76 C -0.4121(5) 0.5474(5) 0.0677(5) 0.032(2) Uani 1 1 d . . . . .
C77 C -0.3627(5) 0.5330(5) 0.0036(5) 0.038(2) Uani 1 1 d . . . . .
H77A H -0.315206 0.540168 0.002129 0.057 Uiso 1 1 calc R U . . .
H77B H -0.380037 0.561158 -0.028001 0.057 Uiso 1 1 calc R U . . .
H77C H -0.361372 0.488504 -0.004013 0.057 Uiso 1 1 calc R U . . .
C78 C -0.4065(6) 0.6140(5) 0.0852(5) 0.041(3) Uani 1 1 d . . . . .
H78A H -0.440749 0.623657 0.124555 0.062 Uiso 1 1 calc R U . . .
H78B H -0.416379 0.646302 0.053134 0.062 Uiso 1 1 calc R U . . .
H78C H -0.358989 0.614157 0.089083 0.062 Uiso 1 1 calc R U . . .
C79 C -0.4858(6) 0.5491(6) 0.0592(5) 0.045(3) Uani 1 1 d . . . . .
H79A H -0.490444 0.506893 0.049149 0.067 Uiso 1 1 calc R U . . .
H79B H -0.492991 0.580544 0.025679 0.067 Uiso 1 1 calc R U . . .
H79C H -0.521118 0.560795 0.097424 0.067 Uiso 1 1 calc R U . . .
C80 C -0.5451(5) 0.1573(5) 0.2385(5) 0.039(2) Uani 1 1 d . . . . .
C81 C -0.5057(6) 0.1074(5) 0.1923(5) 0.046(3) Uani 1 1 d . . . . .
H81A H -0.481783 0.128877 0.153719 0.069 Uiso 1 1 calc R U . . .
H81B H -0.539263 0.083317 0.184294 0.069 Uiso 1 1 calc R U . . .
H81C H -0.470972 0.078282 0.209326 0.069 Uiso 1 1 calc R U . . .
C82 C -0.6065(6) 0.1930(5) 0.2114(7) 0.052(3) Uani 1 1 d . . . . .
H82A H -0.638107 0.222109 0.241149 0.078 Uiso 1 1 calc R U . . .
H82B H -0.632751 0.161892 0.203056 0.078 Uiso 1 1 calc R U . . .
H82C H -0.587198 0.217343 0.173044 0.078 Uiso 1 1 calc R U . . .
C83 C -0.5772(6) 0.1256(5) 0.3032(5) 0.049(3) Uani 1 1 d . . . . .
H83A H -0.539244 0.103502 0.320915 0.073 Uiso 1 1 calc R U . . .
H83B H -0.606429 0.094973 0.299033 0.073 Uiso 1 1 calc R U . . .
H83C H -0.606158 0.158513 0.330170 0.073 Uiso 1 1 calc R U . . .
C84 C -0.4353(7) 0.7283(5) 0.2602(5) 0.048(3) Uani 1 1 d . . . . .
C85 C -0.3824(7) 0.7219(6) 0.2982(6) 0.058(3) Uani 1 1 d . . . . .
H85A H -0.347848 0.683413 0.288108 0.087 Uiso 1 1 calc R U . . .
H85B H -0.406859 0.718903 0.342104 0.087 Uiso 1 1 calc R U . . .
H85C H -0.358254 0.759327 0.289009 0.087 Uiso 1 1 calc R U . . .
C86 C -0.3974(8) 0.7330(6) 0.1922(6) 0.061(4) Uani 1 1 d . . . . .
H86A H -0.373168 0.770398 0.183010 0.092 Uiso 1 1 calc R U . . .
H86B H -0.431589 0.737310 0.167674 0.092 Uiso 1 1 calc R U . . .
H86C H -0.362938 0.694505 0.181990 0.092 Uiso 1 1 calc R U . . .
C87 C -0.4883(7) 0.7880(5) 0.2756(6) 0.054(3) Uani 1 1 d . . . . .
H87A H -0.509464 0.787138 0.320174 0.081 Uiso 1 1 calc R U . . .
H87B H -0.525172 0.789904 0.254247 0.081 Uiso 1 1 calc R U . . .
H87C H -0.464740 0.825541 0.262437 0.081 Uiso 1 1 calc R U . . .
C88 C -0.7277(7) 0.1780(6) 0.5062(6) 0.060(3) Uani 1 1 d . U . . .
C89 C -0.6700(8) 0.1190(6) 0.5061(7) 0.074(3) Uani 1 1 d . U . . .
H89A H -0.631891 0.130493 0.520155 0.110 Uiso 1 1 calc R U . . .
H89B H -0.651420 0.104657 0.464312 0.110 Uiso 1 1 calc R U . . .
H89C H -0.690293 0.084694 0.533871 0.110 Uiso 1 1 calc R U . . .
C90 C -0.7490(8) 0.2037(6) 0.5686(6) 0.066(3) Uani 1 1 d . U . . .
H90A H -0.767122 0.170754 0.599682 0.098 Uiso 1 1 calc R U . . .
H90B H -0.785655 0.240911 0.569595 0.098 Uiso 1 1 calc R U . . .
H90C H -0.708099 0.216124 0.577478 0.098 Uiso 1 1 calc R U . . .
C91 C -0.7861(9) 0.1535(8) 0.4887(8) 0.093(4) Uani 1 1 d . U . . .
H91A H -0.768811 0.139424 0.446704 0.140 Uiso 1 1 calc R U . . .
H91B H -0.826203 0.187802 0.490703 0.140 Uiso 1 1 calc R U . . .
H91C H -0.800927 0.117666 0.517343 0.140 Uiso 1 1 calc R U . . .
Re2 Re -0.42602(2) 0.12396(2) 0.54156(3) 0.04632(17) Uani 1 1 d D . . . .
Cl2 Cl -0.3769(10) 0.1106(10) 0.6327(9) 0.071(5) Uani 0.207(9) 1 d D U P B 1
O6 O -0.474(2) 0.1364(19) 0.4159(14) 0.061(6) Uani 0.207(9) 1 d D U P B 1
C158 C -0.456(3) 0.126(3) 0.4618(18) 0.056(6) Uani 0.207(9) 1 d D U P B 1
Cl2' Cl -0.4391(2) 0.1592(2) 0.4345(2) 0.0615(14) Uani 0.793(9) 1 d D U P B 2
O6' O -0.4060(7) 0.0795(7) 0.6701(7) 0.087(4) Uani 0.793(9) 1 d D U P B 2
C258 C -0.4107(11) 0.0999(10) 0.6209(9) 0.068(4) Uani 0.793(9) 1 d D U P B 2
O4 O -0.4580(6) -0.0108(5) 0.5461(8) 0.132(5) Uani 1 1 d . U . C 1
C156 C -0.4465(7) 0.0378(7) 0.5461(11) 0.112(6) Uani 1 1 d . U . C 1
O5 O -0.5810(4) 0.1734(4) 0.6006(4) 0.059(2) Uani 1 1 d . . . D 1
C157 C -0.5236(6) 0.1543(6) 0.5791(6) 0.051(3) Uani 1 1 d . . . D 1
N9 N -0.3918(5) 0.2166(4) 0.5310(4) 0.040(2) Uani 1 1 d . . . E 1
N10 N -0.4059(4) 0.3306(4) 0.5323(4) 0.041(2) Uani 1 1 d . . . E 1
N11 N -0.3149(5) 0.1039(4) 0.4942(5) 0.049(2) Uani 1 1 d . . . E 1
N12 N -0.2095(5) 0.0430(4) 0.4374(5) 0.050(3) Uani 1 1 d . . . E 1
N13 N 0.2388(5) 0.6181(4) 0.0678(4) 0.044(2) Uani 1 1 d . . . E 1
N14 N 0.1279(5) 0.6731(4) 0.1232(4) 0.041(2) Uani 1 1 d . . . E 1
N15 N 0.3652(5) 0.4736(5) 0.1696(4) 0.044(2) Uani 1 1 d . . . E 1
N16 N 0.3766(4) 0.3704(4) 0.1359(4) 0.039(2) Uani 1 1 d . . . E 1
C92 C -0.2753(6) 0.0510(5) 0.4716(6) 0.052(3) Uani 1 1 d . . . E 1
H92 H -0.297147 0.013781 0.481108 0.063 Uiso 1 1 calc R U . E 1
C93 C -0.2819(5) 0.1574(5) 0.4799(5) 0.036(2) Uani 1 1 d . . . E 1
C94 C -0.3222(5) 0.2156(5) 0.4991(5) 0.036(2) Uani 1 1 d . . . E 1
C95 C -0.4277(6) 0.2754(5) 0.5465(6) 0.045(3) Uani 1 1 d . . . E 1
H95 H -0.474817 0.276386 0.570733 0.054 Uiso 1 1 calc R U . E 1
C96 C -0.3381(6) 0.3305(5) 0.4995(5) 0.036(2) Uani 1 1 d . . . E 1
C97 C -0.2944(5) 0.2723(5) 0.4828(5) 0.037(2) Uani 1 1 d . . . E 1
C98 C -0.2232(5) 0.2706(5) 0.4460(5) 0.032(2) Uani 1 1 d . . . E 1
C99 C -0.1834(5) 0.2122(5) 0.4270(5) 0.034(2) Uani 1 1 d . . . E 1
C100 C -0.2130(5) 0.1551(5) 0.4442(5) 0.037(2) Uani 1 1 d . . . E 1
C101 C -0.1780(6) 0.0964(4) 0.4211(5) 0.039(2) Uani 1 1 d . . . E 1
C102 C -0.1071(6) 0.0938(5) 0.3802(5) 0.040(2) Uani 1 1 d . . . E 1
C103 C -0.0766(5) 0.1499(5) 0.3658(5) 0.037(2) Uani 1 1 d . . . E 1
C104 C -0.1153(5) 0.2097(4) 0.3870(5) 0.034(2) Uani 1 1 d . . . E 1
C105 C -0.0888(5) 0.2680(5) 0.3652(5) 0.031(2) Uani 1 1 d . . . E 1
C106 C -0.1291(5) 0.3264(4) 0.3846(5) 0.030(2) Uani 1 1 d . . . E 1
C107 C -0.1964(5) 0.3281(4) 0.4259(5) 0.031(2) Uani 1 1 d . . . E 1
C108 C -0.2388(5) 0.3865(5) 0.4443(4) 0.030(2) Uani 1 1 d . . . E 1
C109 C -0.3112(5) 0.3901(5) 0.4777(5) 0.036(2) Uani 1 1 d . . . E 1
C110 C -0.3537(5) 0.4478(4) 0.4885(5) 0.032(2) Uani 1 1 d . . . E 1
H110 H -0.400620 0.448316 0.513048 0.038 Uiso 1 1 calc R U . E 1
C111 C -0.3304(5) 0.5062(5) 0.4647(5) 0.031(2) Uani 1 1 d . . . E 1
C112 C -0.2577(5) 0.5023(4) 0.4334(5) 0.029(2) Uani 1 1 d . . . E 1
H112 H -0.239894 0.540972 0.418108 0.035 Uiso 1 1 calc R U . E 1
C113 C -0.2106(5) 0.4447(4) 0.4235(5) 0.027(2) Uani 1 1 d . . . E 1
C114 C -0.1369(5) 0.4421(4) 0.3904(4) 0.029(2) Uani 1 1 d . . . E 1
C115 C -0.1021(5) 0.3851(4) 0.3633(4) 0.0263(19) Uani 1 1 d . . . E 1
C116 C -0.0379(4) 0.3825(4) 0.3165(4) 0.027(2) Uani 1 1 d . . . E 1
C117 C 0.0043(5) 0.3229(4) 0.2980(4) 0.029(2) Uani 1 1 d . . . E 1
C118 C -0.0190(5) 0.2649(4) 0.3236(5) 0.029(2) Uani 1 1 d . . . E 1
C119 C 0.0251(5) 0.2057(4) 0.3124(5) 0.033(2) Uani 1 1 d . . . E 1
C120 C -0.0081(5) 0.1480(4) 0.3244(5) 0.035(2) Uani 1 1 d . . . E 1
C121 C 0.0218(6) 0.0929(5) 0.2939(5) 0.044(3) Uani 1 1 d . . . E 1
H121 H 0.065794 0.092436 0.264056 0.053 Uiso 1 1 calc R U . E 1
C122 C -0.0107(6) 0.0373(5) 0.3053(6) 0.047(3) Uani 1 1 d . . . E 1
C123 C -0.0729(6) 0.0371(5) 0.3499(6) 0.048(3) Uani 1 1 d . . . E 1
H123 H -0.093285 -0.000822 0.360707 0.058 Uiso 1 1 calc R U . E 1
C124 C -0.0961(5) 0.4947(4) 0.3817(4) 0.0267(19) Uani 1 1 d . . . E 1
C125 C -0.0393(5) 0.4927(4) 0.3300(4) 0.027(2) Uani 1 1 d . . . E 1
H125 H -0.017347 0.529776 0.318123 0.033 Uiso 1 1 calc R U . E 1
C126 C -0.0116(5) 0.4399(4) 0.2936(4) 0.029(2) Uani 1 1 d . . . E 1
C127 C 0.0488(5) 0.4396(5) 0.2395(5) 0.031(2) Uani 1 1 d . . . E 1
C128 C 0.0909(5) 0.3821(4) 0.2237(4) 0.029(2) Uani 1 1 d . . . E 1
C129 C 0.0721(5) 0.3226(5) 0.2573(5) 0.035(2) Uani 1 1 d . . . E 1
C130 C 0.1173(5) 0.2657(4) 0.2590(5) 0.032(2) Uani 1 1 d . . . E 1
H130 H 0.165294 0.265955 0.237783 0.039 Uiso 1 1 calc R U . E 1
C131 C 0.0994(5) 0.2086(5) 0.2883(5) 0.035(2) Uani 1 1 d . . . E 1
C132 C 0.0662(5) 0.4986(5) 0.2050(4) 0.032(2) Uani 1 1 d . . . E 1
C133 C 0.0148(5) 0.5545(4) 0.2018(4) 0.028(2) Uani 1 1 d . . . E 1
C134 C -0.0590(5) 0.5527(5) 0.2173(5) 0.034(2) Uani 1 1 d . . . E 1
H134 H -0.075228 0.512649 0.225683 0.041 Uiso 1 1 calc R U . E 1
C135 C -0.1066(6) 0.6069(5) 0.2204(5) 0.039(2) Uani 1 1 d . . . E 1
H135 H -0.155278 0.603652 0.232976 0.046 Uiso 1 1 calc R U . E 1
C136 C -0.0863(5) 0.6687(5) 0.2053(5) 0.036(2) Uani 1 1 d . . . E 1
C137 C -0.0151(6) 0.6708(5) 0.1839(5) 0.039(2) Uani 1 1 d . . . E 1
H137 H 0.000146 0.710926 0.170780 0.047 Uiso 1 1 calc R U . E 1
C138 C 0.0363(5) 0.6151(5) 0.1806(4) 0.033(2) Uani 1 1 d . . . E 1
C139 C 0.1088(6) 0.6165(5) 0.1489(5) 0.037(2) Uani 1 1 d . . . E 1
C140 C 0.1926(6) 0.6706(6) 0.0861(6) 0.049(3) Uani 1 1 d . . . E 1
H140 H 0.207807 0.710344 0.070793 0.058 Uiso 1 1 calc R U . E 1
C141 C 0.2198(6) 0.5641(5) 0.0947(5) 0.041(3) Uani 1 1 d . . . E 1
H141 H 0.250531 0.525822 0.082483 0.049 Uiso 1 1 calc R U . E 1
C142 C 0.1568(5) 0.5593(5) 0.1406(4) 0.031(2) Uani 1 1 d . . . E 1
C143 C 0.1378(5) 0.5001(5) 0.1746(4) 0.028(2) Uani 1 1 d . . . E 1
C144 C 0.1859(5) 0.4416(5) 0.1720(5) 0.031(2) Uani 1 1 d . . . E 1
C145 C 0.2637(5) 0.4366(5) 0.1596(4) 0.034(2) Uani 1 1 d . . . E 1
C146 C 0.2960(6) 0.4826(5) 0.1755(5) 0.039(2) Uani 1 1 d . . . E 1
H146 H 0.268131 0.521093 0.190814 0.047 Uiso 1 1 calc R U . E 1
C147 C 0.4015(6) 0.4185(6) 0.1495(5) 0.043(3) Uani 1 1 d . . . E 1
H147 H 0.450915 0.413028 0.144337 0.051 Uiso 1 1 calc R U . E 1
C148 C 0.3064(5) 0.3783(5) 0.1403(4) 0.034(2) Uani 1 1 d . . . E 1
C149 C 0.2780(5) 0.3281(5) 0.1257(5) 0.031(2) Uani 1 1 d . . . E 1
C150 C 0.2035(5) 0.3306(5) 0.1462(5) 0.032(2) Uani 1 1 d . . . E 1
C151 C 0.1602(5) 0.3838(4) 0.1807(4) 0.029(2) Uani 1 1 d . . . E 1
C152 C 0.1736(6) 0.2851(5) 0.1265(5) 0.036(2) Uani 1 1 d . . . E 1
H152 H 0.124077 0.286374 0.137950 0.043 Uiso 1 1 calc R U . E 1
C153 C 0.2167(6) 0.2382(5) 0.0904(5) 0.040(2) Uani 1 1 d . . . E 1
H153 H 0.195240 0.207854 0.077449 0.048 Uiso 1 1 calc R U . E 1
C154 C 0.2910(6) 0.2327(5) 0.0716(5) 0.043(3) Uani 1 1 d . . . E 1
C155 C 0.3190(6) 0.2790(5) 0.0904(5) 0.039(2) Uani 1 1 d . . . E 1
H155 H 0.368559 0.277299 0.078705 0.047 Uiso 1 1 calc R U . E 1
C159 C -0.3797(5) 0.5685(4) 0.4690(5) 0.030(2) Uani 1 1 d . . . E 1
C160 C -0.4220(6) 0.5698(6) 0.4208(6) 0.048(3) Uani 1 1 d . . . E 1
H16A H -0.446692 0.532792 0.429254 0.072 Uiso 1 1 calc R U . E 1
H16B H -0.389754 0.568488 0.379494 0.072 Uiso 1 1 calc R U . E 1
H16C H -0.456281 0.608994 0.423227 0.072 Uiso 1 1 calc R U . E 1
C161 C -0.4317(6) 0.5719(5) 0.5331(5) 0.043(3) Uani 1 1 d . . . E 1
H16D H -0.465198 0.611579 0.534428 0.065 Uiso 1 1 calc R U . E 1
H16E H -0.405874 0.571024 0.564281 0.065 Uiso 1 1 calc R U . E 1
H16F H -0.457196 0.535454 0.541392 0.065 Uiso 1 1 calc R U . E 1
C162 C -0.3422(6) 0.6271(5) 0.4559(6) 0.042(3) Uani 1 1 d . . . E 1
H16G H -0.312081 0.627400 0.413651 0.063 Uiso 1 1 calc R U . E 1
H16H H -0.313275 0.625394 0.484811 0.063 Uiso 1 1 calc R U . E 1
H16I H -0.377148 0.665816 0.460763 0.063 Uiso 1 1 calc R U . E 1
C163 C 0.0251(8) -0.0225(6) 0.2694(7) 0.065(3) Uani 1 1 d . U . E 1
C164 C 0.1025(15) -0.0402(12) 0.2767(14) 0.071(4) Uani 0.522(15) 1 d . U P E 1
H16J H 0.134031 -0.017434 0.243840 0.107 Uiso 0.522(15) 1 calc R U P E 1
H16K H 0.117681 -0.086251 0.274087 0.107 Uiso 0.522(15) 1 calc R U P E 1
H16L H 0.103722 -0.028000 0.316795 0.107 Uiso 0.522(15) 1 calc R U P E 1
C165 C -0.0089(16) -0.0805(11) 0.2959(14) 0.071(5) Uani 0.522(15) 1 d . U P E 1
H16M H -0.010029 -0.087917 0.339625 0.107 Uiso 0.522(15) 1 calc R U P E 1
H16N H 0.018108 -0.117694 0.273896 0.107 Uiso 0.522(15) 1 calc R U P E 1
H16O H -0.057078 -0.073621 0.291377 0.107 Uiso 0.522(15) 1 calc R U P E 1
C166 C 0.0326(17) -0.0061(12) 0.2025(13) 0.070(5) Uani 0.522(15) 1 d . U P E 1
H16P H -0.013934 0.001373 0.194350 0.105 Uiso 0.522(15) 1 calc R U P E 1
H16Q H 0.062166 -0.041366 0.178945 0.105 Uiso 0.522(15) 1 calc R U P E 1
H16R H 0.054421 0.032521 0.190014 0.105 Uiso 0.522(15) 1 calc R U P E 1
C264 C -0.0414(15) -0.0504(12) 0.2514(14) 0.067(5) Uani 0.478(15) 1 d . U P E 2
H26A H -0.080995 -0.052112 0.288032 0.100 Uiso 0.478(15) 1 d R U P E 2
H26B H -0.022945 -0.093462 0.237742 0.100 Uiso 0.478(15) 1 d R U P E 2
H26C H -0.057275 -0.023322 0.218432 0.100 Uiso 0.478(15) 1 d R U P E 2
C265 C 0.0536(17) -0.0701(12) 0.3093(15) 0.072(5) Uani 0.478(15) 1 d . U P E 2
H26D H 0.078654 -0.049778 0.331643 0.108 Uiso 0.478(15) 1 d R U P E 2
H26E H 0.086234 -0.103898 0.285753 0.108 Uiso 0.478(15) 1 d R U P E 2
H26F H 0.015054 -0.088408 0.338733 0.108 Uiso 0.478(15) 1 d R U P E 2
C266 C 0.0762(19) -0.0080(14) 0.2087(15) 0.075(5) Uani 0.478(15) 1 d . U P E 2
H26G H 0.059587 0.034422 0.191958 0.112 Uiso 0.478(15) 1 d R U P E 2
H26H H 0.076727 -0.039998 0.180728 0.112 Uiso 0.478(15) 1 d R U P E 2
H26I H 0.123787 -0.009268 0.213048 0.112 Uiso 0.478(15) 1 d R U P E 2
C167 C -0.1033(5) 0.5467(5) 0.4259(5) 0.033(2) Uani 1 1 d . . . . .
C168 C -0.1483(5) 0.5322(5) 0.4908(4) 0.032(2) Uani 1 1 d . . . . .
H16S H -0.134603 0.487646 0.504215 0.049 Uiso 1 1 calc R U . . .
H16T H -0.197973 0.539251 0.490596 0.049 Uiso 1 1 calc R U . . .
H16U H -0.141213 0.560266 0.519149 0.049 Uiso 1 1 calc R U . . .
C169 C -0.0281(5) 0.5472(5) 0.4324(5) 0.038(2) Uani 1 1 d . . . . .
H16V H -0.030068 0.578284 0.461785 0.056 Uiso 1 1 calc R U . . .
H16W H 0.002429 0.558860 0.392257 0.056 Uiso 1 1 calc R U . . .
H16X H -0.009142 0.504704 0.447352 0.056 Uiso 1 1 calc R U . . .
C170 C -0.1301(6) 0.6125(4) 0.4000(5) 0.036(2) Uani 1 1 d . . . . .
H17A H -0.178769 0.614008 0.398378 0.054 Uiso 1 1 calc R U . . .
H17B H -0.100591 0.620810 0.358479 0.054 Uiso 1 1 calc R U . . .
H17C H -0.128168 0.644898 0.426656 0.054 Uiso 1 1 calc R U . . .
C171 C 0.1619(6) 0.1559(5) 0.2989(5) 0.043(3) Uani 1 1 d . . . . .
C172 C 0.1400(6) 0.1061(5) 0.3515(5) 0.048(3) Uani 1 1 d . . . . .
H17D H 0.181970 0.081738 0.362011 0.073 Uiso 1 1 calc R U . . .
H17E H 0.114528 0.077221 0.338668 0.073 Uiso 1 1 calc R U . . .
H17F H 0.109455 0.127561 0.387581 0.073 Uiso 1 1 calc R U . . .
C173 C 0.2121(6) 0.1899(6) 0.3197(6) 0.052(3) Uani 1 1 d . . . . .
H17G H 0.185890 0.214046 0.355382 0.078 Uiso 1 1 calc R U . . .
H17H H 0.233298 0.219052 0.285956 0.078 Uiso 1 1 calc R U . . .
H17I H 0.249201 0.158220 0.330923 0.078 Uiso 1 1 calc R U . . .
C174 C 0.2031(6) 0.1248(6) 0.2392(6) 0.055(3) Uani 1 1 d . . . . .
H17J H 0.243244 0.094436 0.246744 0.082 Uiso 1 1 calc R U . . .
H17K H 0.220072 0.157703 0.207623 0.082 Uiso 1 1 calc R U . . .
H17L H 0.172374 0.102282 0.225064 0.082 Uiso 1 1 calc R U . . .
C175 C -0.1418(6) 0.7283(5) 0.2132(5) 0.041(2) Uani 1 1 d . . . . .
C176 C -0.1822(6) 0.7315(6) 0.2824(5) 0.051(3) Uani 1 1 d . . . . .
H17M H -0.204804 0.693393 0.296225 0.077 Uiso 1 1 calc R U . . .
H17N H -0.218189 0.769554 0.287728 0.077 Uiso 1 1 calc R U . . .
H17O H -0.149213 0.733471 0.306793 0.077 Uiso 1 1 calc R U . . .
C177 C -0.1097(6) 0.7898(5) 0.1912(6) 0.052(3) Uani 1 1 d . . . . .
H17P H -0.072835 0.791025 0.211849 0.078 Uiso 1 1 calc R U . . .
H17Q H -0.146388 0.826828 0.201319 0.078 Uiso 1 1 calc R U . . .
H17R H -0.089288 0.790671 0.146598 0.078 Uiso 1 1 calc R U . . .
C178 C -0.1945(6) 0.7239(6) 0.1756(5) 0.049(3) Uani 1 1 d . . . . .
H17S H -0.169938 0.723187 0.131746 0.073 Uiso 1 1 calc R U . . .
H17T H -0.231870 0.760846 0.182157 0.073 Uiso 1 1 calc R U . . .
H17U H -0.215200 0.684723 0.189093 0.073 Uiso 1 1 calc R U . . .
C179 C 0.3348(7) 0.1810(6) 0.0294(6) 0.063(3) Uani 1 1 d . U . . .
C180 C 0.3096(9) 0.1181(7) 0.0485(8) 0.088(4) Uani 1 1 d . U . . .
H18A H 0.312016 0.105140 0.090899 0.132 Uiso 1 1 calc R U . . .
H18B H 0.339324 0.085968 0.021004 0.132 Uiso 1 1 calc R U . . .
H18C H 0.260832 0.121932 0.046174 0.132 Uiso 1 1 calc R U . . .
C181 C 0.3308(9) 0.2001(7) -0.0344(7) 0.078(3) Uani 1 1 d . U . . .
H18D H 0.281339 0.210885 -0.035247 0.117 Uiso 1 1 calc R U . . .
H18E H 0.353714 0.164800 -0.060619 0.117 Uiso 1 1 calc R U . . .
H18F H 0.354500 0.237313 -0.049656 0.117 Uiso 1 1 calc R U . . .
C182 C 0.4142(8) 0.1792(8) 0.0245(8) 0.090(4) Uani 1 1 d . U . . .
H18G H 0.427345 0.221288 0.009601 0.135 Uiso 1 1 calc R U . . .
H18H H 0.442338 0.147634 -0.004443 0.135 Uiso 1 1 calc R U . . .
H18I H 0.422985 0.167404 0.065069 0.135 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 C65 1.887(11) . ?
Re1 C66 1.909(12) . ?
Re1 C67' 1.95(3) . ?
Re1 C67 1.947(15) . ?
Re1 N1 2.180(8) . ?
Re1 N3 2.200(8) . ?
Re1 Cl1 2.494(5) . ?
Re1 Cl1' 2.473(15) . ?
O3 C67 1.151(17) . ?
O3' C67' 1.14(3) . ?
O1 C65 1.187(13) . ?
O2 C66 1.158(14) . ?
N1 C1 1.343(13) . ?
N1 C2 1.362(12) . ?
N2 C1 1.304(13) . ?
N2 C10 1.358(13) . ?
N3 C4 1.329(12) . ?
N3 C3 1.360(12) . ?
N4 C4 1.334(13) . ?
N4 C5 1.352(12) . ?
N5 C55 1.341(13) . ?
N5 C54 1.371(14) . ?
N6 C54 1.325(15) . ?
N6 C53 1.363(13) . ?
N7 C49 1.307(14) . ?
N7 C48 1.328(14) . ?
N8 C48 1.331(14) . ?
N8 C47 1.356(13) . ?
C2 C9 1.404(13) . ?
C2 C3 1.439(13) . ?
C3 C6 1.407(13) . ?
C5 C6 1.401(13) . ?
C5 C18 1.447(14) . ?
C6 C7 1.412(13) . ?
C7 C16 1.401(13) . ?
C7 C8 1.410(12) . ?
C8 C9 1.398(14) . ?
C8 C13 1.415(13) . ?
C9 C10 1.415(13) . ?
C10 C11 1.442(14) . ?
C11 C32 1.392(14) . ?
C11 C12 1.418(14) . ?
C12 C29 1.438(14) . ?
C12 C13 1.438(13) . ?
C13 C14 1.390(13) . ?
C14 C15 1.432(12) . ?
C14 C27 1.441(13) . ?
C15 C24 1.419(13) . ?
C15 C16 1.427(13) . ?
C16 C17 1.435(12) . ?
C17 C18 1.417(13) . ?
C17 C22 1.422(13) . ?
C18 C19 1.407(13) . ?
C19 C20 1.374(14) . ?
C20 C21 1.386(13) . ?
C20 C68 1.549(12) . ?
C21 C22 1.403(12) . ?
C22 C23 1.468(13) . ?
C23 C24 1.431(12) . ?
C23 C33 1.427(14) . ?
C24 C25 1.428(13) . ?
C25 C35 1.381(13) . ?
C25 C26 1.432(12) . ?
C26 C27 1.419(14) . ?
C26 C38 1.404(12) . ?
C27 C28 1.439(12) . ?
C28 C29 1.430(14) . ?
C28 C40 1.441(13) . ?
C29 C30 1.415(13) . ?
C30 C31 1.383(15) . ?
C31 C32 1.390(14) . ?
C31 C72 1.523(14) . ?
C33 C34 1.383(12) . ?
C33 C76 1.553(13) . ?
C34 C35 1.406(12) . ?
C35 C36 1.451(13) . ?
C36 C52 1.443(14) . ?
C36 C37 1.429(13) . ?
C37 C58 1.452(13) . ?
C37 C38 1.444(13) . ?
C38 C39 1.412(13) . ?
C39 C40 1.387(14) . ?
C40 C80 1.556(13) . ?
C41 C46 1.365(15) . ?
C41 C42 1.414(16) . ?
C41 C84 1.562(14) . ?
C42 C43 1.371(13) . ?
C43 C44 1.398(14) . ?
C44 C45 1.391(15) . ?
C44 C52 1.480(13) . ?
C45 C46 1.411(14) . ?
C45 C47 1.450(15) . ?
C47 C50 1.407(14) . ?
C49 C50 1.422(14) . ?
C50 C51 1.431(14) . ?
C51 C52 1.399(14) . ?
C51 C57 1.476(13) . ?
C53 C56 1.392(13) . ?
C53 C64 1.446(15) . ?
C55 C56 1.418(14) . ?
C56 C57 1.445(13) . ?
C57 C58 1.393(14) . ?
C58 C59 1.474(13) . ?
C59 C64 1.413(14) . ?
C59 C60 1.398(14) . ?
C60 C61 1.387(14) . ?
C61 C62 1.409(15) . ?
C62 C63 1.378(17) . ?
C62 C88 1.534(15) . ?
C63 C64 1.416(13) . ?
C68 C71 1.514(15) . ?
C68 C70 1.547(15) . ?
C68 C69 1.547(14) . ?
C72 C73 1.51(2) . ?
C72 C74 1.558(18) . ?
C72 C75 1.541(18) . ?
C76 C79 1.534(14) . ?
C76 C78 1.550(14) . ?
C76 C77 1.543(14) . ?
C80 C81 1.533(14) . ?
C80 C82 1.563(16) . ?
C80 C83 1.558(14) . ?
C84 C86 1.519(16) . ?
C84 C87 1.514(17) . ?
C84 C85 1.518(18) . ?
C88 C90 1.496(19) . ?
C88 C91 1.523(18) . ?
C88 C89 1.55(2) . ?
Re2 C258 1.90(2) . ?
Re2 C157 1.928(12) . ?
Re2 C156 1.943(14) . ?
Re2 C158 2.05(2) . ?
Re2 N9 2.176(8) . ?
Re2 N11 2.177(9) . ?
Re2 Cl2 2.49(2) . ?
Re2 Cl2' 2.526(5) . ?
O6 C158 1.18(2) . ?
O6' C258 1.17(2) . ?
O4 C156 1.103(15) . ?
O5 C157 1.137(14) . ?
N9 C95 1.363(14) . ?
N9 C94 1.380(12) . ?
N10 C95 1.307(13) . ?
N10 C96 1.356(13) . ?
N11 C92 1.325(14) . ?
N11 C93 1.384(12) . ?
N12 C92 1.324(14) . ?
N12 C101 1.366(12) . ?
N13 C141 1.311(13) . ?
N13 C140 1.345(15) . ?
N14 C140 1.332(14) . ?
N14 C139 1.354(13) . ?
N15 C147 1.326(15) . ?
N15 C146 1.337(14) . ?
N16 C147 1.319(14) . ?
N16 C148 1.362(12) . ?
C93 C94 1.400(14) . ?
C93 C100 1.391(14) . ?
C94 C97 1.393(13) . ?
C96 C97 1.411(14) . ?
C96 C109 1.453(13) . ?
C97 C98 1.437(13) . ?
C98 C99 1.397(14) . ?
C98 C107 1.407(12) . ?
C99 C100 1.420(13) . ?
C99 C104 1.410(14) . ?
C100 C101 1.404(14) . ?
C101 C102 1.462(14) . ?
C102 C103 1.406(13) . ?
C102 C123 1.429(15) . ?
C103 C104 1.431(14) . ?
C103 C120 1.430(14) . ?
C104 C105 1.425(13) . ?
C105 C106 1.404(13) . ?
C105 C118 1.449(14) . ?
C106 C107 1.410(13) . ?
C106 C115 1.435(12) . ?
C107 C108 1.414(14) . ?
C108 C113 1.434(12) . ?
C108 C109 1.431(13) . ?
C109 C110 1.372(14) . ?
C110 C111 1.410(13) . ?
C111 C112 1.424(13) . ?
C111 C159 1.505(13) . ?
C112 C113 1.411(13) . ?
C113 C114 1.455(13) . ?
C114 C115 1.407(13) . ?
C114 C124 1.469(12) . ?
C115 C116 1.420(12) . ?
C116 C126 1.412(12) . ?
C116 C117 1.433(13) . ?
C117 C129 1.415(14) . ?
C117 C118 1.411(12) . ?
C118 C119 1.411(13) . ?
C119 C131 1.447(14) . ?
C119 C120 1.467(13) . ?
C120 C121 1.389(14) . ?
C121 C122 1.422(14) . ?
C122 C123 1.370(15) . ?
C122 C163 1.548(15) . ?
C124 C125 1.390(12) . ?
C124 C167 1.539(13) . ?
C125 C126 1.411(13) . ?
C126 C127 1.466(12) . ?
C127 C128 1.383(14) . ?
C127 C132 1.453(13) . ?
C128 C129 1.461(13) . ?
C128 C151 1.463(12) . ?
C129 C130 1.384(14) . ?
C130 C131 1.378(13) . ?
C131 C171 1.579(14) . ?
C132 C143 1.412(13) . ?
C132 C133 1.439(14) . ?
C133 C138 1.428(12) . ?
C133 C134 1.429(14) . ?
C134 C135 1.358(15) . ?
C135 C136 1.427(14) . ?
C136 C137 1.382(14) . ?
C136 C175 1.527(14) . ?
C137 C138 1.423(15) . ?
C138 C139 1.435(14) . ?
C139 C142 1.409(14) . ?
C141 C142 1.408(14) . ?
C142 C143 1.460(13) . ?
C143 C144 1.432(14) . ?
C144 C151 1.394(13) . ?
C144 C145 1.492(13) . ?
C145 C146 1.395(14) . ?
C145 C148 1.418(14) . ?
C148 C149 1.410(14) . ?
C149 C155 1.391(14) . ?
C149 C150 1.428(13) . ?
C150 C152 1.397(14) . ?
C150 C151 1.461(13) . ?
C152 C153 1.379(15) . ?
C153 C154 1.418(15) . ?
C154 C155 1.376(15) . ?
C154 C179 1.528(15) . ?
C159 C162 1.532(13) . ?
C159 C161 1.536(14) . ?
C159 C160 1.549(15) . ?
C163 C165 1.51(3) . ?
C163 C164 1.58(3) . ?
C163 C166 1.49(3) . ?
C167 C170 1.527(14) . ?
C167 C168 1.528(13) . ?
C167 C169 1.554(14) . ?
C171 C174 1.530(16) . ?
C171 C173 1.535(17) . ?
C171 C172 1.529(14) . ?
C175 C176 1.556(15) . ?
C175 C177 1.538(14) . ?
C175 C178 1.547(16) . ?
C179 C181 1.48(2) . ?
C179 C180 1.497(19) . ?
C179 C182 1.56(2) . ?

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
C65 Re1 C66 87.0(5) . . ?
C65 Re1 C67' 82(2) . . ?
C66 Re1 C67' 91.4(19) . . ?
C65 Re1 C67 92.5(7) . . ?
C66 Re1 C67 87.0(7) . . ?
C65 Re1 N1 96.3(4) . . ?
C66 Re1 N1 176.6(4) . . ?
C67' Re1 N1 89.6(19) . . ?
C67 Re1 N1 92.3(7) . . ?
C65 Re1 N3 172.8(4) . . ?
C66 Re1 N3 99.9(4) . . ?
C67' Re1 N3 96(2) . . ?
C67 Re1 N3 89.8(6) . . ?
N1 Re1 N3 76.8(3) . . ?
C65 Re1 Cl1 94.1(4) . . ?
C66 Re1 Cl1 96.0(5) . . ?
C67 Re1 Cl1 172.9(6) . . ?
N1 Re1 Cl1 84.3(3) . . ?
N3 Re1 Cl1 83.4(3) . . ?
C65 Re1 Cl1' 98.4(5) . . ?
C66 Re1 Cl1' 97.7(5) . . ?
C67' Re1 Cl1' 170.9(19) . . ?
N1 Re1 Cl1' 81.3(4) . . ?
N3 Re1 Cl1' 82.6(4) . . ?
O3 C67 Re1 177.8(19) . . ?
O3' C67' Re1 169(6) . . ?
O1 C65 Re1 179.5(12) . . ?
O2 C66 Re1 176.5(11) . . ?
C1 N1 C2 115.0(8) . . ?
C1 N1 Re1 131.5(7) . . ?
C2 N1 Re1 113.5(6) . . ?
C1 N2 C10 118.0(9) . . ?
C4 N3 C3 114.5(8) . . ?
C4 N3 Re1 132.0(7) . . ?
C3 N3 Re1 113.4(6) . . ?
C4 N4 C5 117.9(9) . . ?
C55 N5 C54 114.7(10) . . ?
C54 N6 C53 116.9(9) . . ?
C49 N7 C48 114.0(9) . . ?
C48 N8 C47 116.3(9) . . ?
N2 C1 N1 127.9(9) . . ?
N1 C2 C9 122.2(9) . . ?
N1 C2 C3 118.5(9) . . ?
C9 C2 C3 119.1(9) . . ?
N3 C3 C6 123.0(8) . . ?
N3 C3 C2 117.7(9) . . ?
C6 C3 C2 119.2(8) . . ?
N4 C4 N3 127.6(9) . . ?
N4 C5 C6 120.0(9) . . ?
N4 C5 C18 121.1(9) . . ?
C6 C5 C18 118.9(9) . . ?
C5 C6 C3 116.8(9) . . ?
C5 C6 C7 122.3(9) . . ?
C3 C6 C7 120.7(8) . . ?
C16 C7 C6 119.2(8) . . ?
C16 C7 C8 120.8(8) . . ?
C6 C7 C8 119.8(8) . . ?
C9 C8 C13 120.3(8) . . ?
C9 C8 C7 119.9(8) . . ?
C13 C8 C7 119.7(8) . . ?
C8 C9 C2 121.3(9) . . ?
C8 C9 C10 121.8(9) . . ?
C2 C9 C10 116.8(9) . . ?
N2 C10 C9 120.0(9) . . ?
N2 C10 C11 120.5(9) . . ?
C9 C10 C11 119.4(9) . . ?
C32 C11 C12 119.7(9) . . ?
C32 C11 C10 122.1(9) . . ?
C12 C11 C10 118.1(9) . . ?
C11 C12 C29 120.0(9) . . ?
C11 C12 C13 121.8(9) . . ?
C29 C12 C13 117.9(9) . . ?
C14 C13 C8 120.2(8) . . ?
C14 C13 C12 121.2(9) . . ?
C8 C13 C12 118.3(9) . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 C27 120.2(8) . . ?
C15 C14 C27 119.2(8) . . ?
C24 C15 C16 119.2(8) . . ?
C24 C15 C14 121.8(8) . . ?
C16 C15 C14 119.0(9) . . ?
C7 C16 C15 119.7(8) . . ?
C7 C16 C17 120.2(8) . . ?
C15 C16 C17 119.9(9) . . ?
C18 C17 C22 119.6(8) . . ?
C18 C17 C16 120.3(8) . . ?
C22 C17 C16 120.1(9) . . ?
C17 C18 C19 119.0(8) . . ?
C17 C18 C5 119.0(8) . . ?
C19 C18 C5 121.8(8) . . ?
C20 C19 C18 121.7(9) . . ?
C19 C20 C21 118.5(8) . . ?
C19 C20 C68 119.4(9) . . ?
C21 C20 C68 121.9(8) . . ?
C20 C21 C22 122.9(9) . . ?
C21 C22 C17 117.5(8) . . ?
C21 C22 C23 122.3(9) . . ?
C17 C22 C23 119.8(8) . . ?
C24 C23 C33 116.8(8) . . ?
C24 C23 C22 116.4(9) . . ?
C33 C23 C22 126.8(8) . . ?
C15 C24 C23 121.8(8) . . ?
C15 C24 C25 118.0(8) . . ?
C23 C24 C25 120.2(8) . . ?
C35 C25 C24 119.7(8) . . ?
C35 C25 C26 119.8(8) . . ?
C24 C25 C26 120.4(9) . . ?
C27 C26 C38 118.7(8) . . ?
C27 C26 C25 120.8(8) . . ?
C38 C26 C25 120.0(9) . . ?
C26 C27 C28 122.2(8) . . ?
C26 C27 C14 118.6(8) . . ?
C28 C27 C14 119.2(9) . . ?
C29 C28 C27 117.6(8) . . ?
C29 C28 C40 126.9(8) . . ?
C27 C28 C40 115.5(8) . . ?
C28 C29 C12 120.8(9) . . ?
C28 C29 C30 122.7(9) . . ?
C12 C29 C30 116.0(9) . . ?
C31 C30 C29 123.7(9) . . ?
C30 C31 C32 118.2(9) . . ?
C30 C31 C72 118.9(9) . . ?
C32 C31 C72 122.8(10) . . ?
C11 C32 C31 121.6(9) . . ?
C34 C33 C23 117.1(9) . . ?
C34 C33 C76 114.7(8) . . ?
C23 C33 C76 127.5(8) . . ?
C33 C34 C35 124.3(9) . . ?
C25 C35 C34 116.4(9) . . ?
C25 C35 C36 120.0(8) . . ?
C34 C35 C36 122.9(9) . . ?
C35 C36 C52 123.1(8) . . ?
C35 C36 C37 118.0(9) . . ?
C52 C36 C37 118.8(8) . . ?
C58 C37 C36 117.4(9) . . ?
C58 C37 C38 122.4(8) . . ?
C36 C37 C38 119.4(8) . . ?
C26 C38 C39 116.0(9) . . ?
C26 C38 C37 118.9(8) . . ?
C39 C38 C37 124.6(8) . . ?
C40 C39 C38 125.4(9) . . ?
C39 C40 C28 116.8(8) . . ?
C39 C40 C80 116.2(8) . . ?
C28 C40 C80 126.5(9) . . ?
C46 C41 C42 116.9(9) . . ?
C46 C41 C84 124.8(10) . . ?
C42 C41 C84 118.3(10) . . ?
C43 C42 C41 121.6(10) . . ?
C42 C43 C44 121.4(10) . . ?
C45 C44 C43 116.8(9) . . ?
C45 C44 C52 119.8(9) . . ?
C43 C44 C52 123.4(9) . . ?
C44 C45 C46 120.8(9) . . ?
C44 C45 C47 119.0(9) . . ?
C46 C45 C47 120.0(10) . . ?
C41 C46 C45 121.7(10) . . ?
N8 C47 C50 121.7(10) . . ?
N8 C47 C45 118.8(10) . . ?
C50 C47 C45 119.1(9) . . ?
N7 C48 N8 127.7(10) . . ?
N7 C49 C50 126.1(10) . . ?
C51 C50 C47 121.4(9) . . ?
C51 C50 C49 125.7(9) . . ?
C47 C50 C49 112.5(9) . . ?
C52 C51 C50 118.8(9) . . ?
C52 C51 C57 118.4(9) . . ?
C50 C51 C57 122.3(9) . . ?
C51 C52 C36 119.5(9) . . ?
C51 C52 C44 119.1(9) . . ?
C36 C52 C44 121.4(8) . . ?
N6 C53 C56 122.4(10) . . ?
N6 C53 C64 118.0(9) . . ?
C56 C53 C64 119.5(9) . . ?
N6 C54 N5 126.7(10) . . ?
N5 C55 C56 124.0(10) . . ?
C53 C56 C57 120.0(9) . . ?
C53 C56 C55 115.1(9) . . ?
C57 C56 C55 124.2(9) . . ?
C58 C57 C56 117.4(8) . . ?
C58 C57 C51 117.1(9) . . ?
C56 C57 C51 125.5(9) . . ?
C57 C58 C37 119.4(9) . . ?
C57 C58 C59 116.1(9) . . ?
C37 C58 C59 124.5(9) . . ?
C64 C59 C60 117.5(9) . . ?
C64 C59 C58 119.7(9) . . ?
C60 C59 C58 122.4(9) . . ?
C61 C60 C59 121.5(10) . . ?
C60 C61 C62 121.1(11) . . ?
C63 C62 C61 117.9(10) . . ?
C63 C62 C88 121.0(11) . . ?
C61 C62 C88 120.9(11) . . ?
C62 C63 C64 121.5(10) . . ?
C59 C64 C63 120.3(10) . . ?
C59 C64 C53 117.6(9) . . ?
C63 C64 C53 122.1(10) . . ?
C71 C68 C70 110.0(9) . . ?
C71 C68 C20 107.6(8) . . ?
C70 C68 C20 110.5(8) . . ?
C71 C68 C69 109.0(9) . . ?
C70 C68 C69 107.7(9) . . ?
C20 C68 C69 112.0(8) . . ?
C31 C72 C73 109.3(10) . . ?
C31 C72 C74 109.8(11) . . ?
C73 C72 C74 108.6(13) . . ?
C31 C72 C75 112.2(10) . . ?
C73 C72 C75 110.9(13) . . ?
C74 C72 C75 106.0(12) . . ?
C79 C76 C78 108.6(9) . . ?
C79 C76 C77 103.9(9) . . ?
C78 C76 C77 110.7(8) . . ?
C79 C76 C33 108.5(8) . . ?
C78 C76 C33 111.3(8) . . ?
C77 C76 C33 113.5(8) . . ?
C81 C80 C82 104.4(9) . . ?
C81 C80 C83 111.7(9) . . ?
C82 C80 C83 108.6(9) . . ?
C81 C80 C40 114.9(8) . . ?
C82 C80 C40 107.0(8) . . ?
C83 C80 C40 109.9(9) . . ?
C86 C84 C87 109.2(10) . . ?
C86 C84 C85 109.5(11) . . ?
C87 C84 C85 109.4(10) . . ?
C86 C84 C41 109.2(9) . . ?
C87 C84 C41 110.4(10) . . ?
C85 C84 C41 109.1(9) . . ?
C90 C88 C91 114.3(13) . . ?
C90 C88 C62 108.7(10) . . ?
C91 C88 C62 109.9(11) . . ?
C90 C88 C89 108.3(11) . . ?
C91 C88 C89 104.8(13) . . ?
C62 C88 C89 110.6(11) . . ?
C157 Re2 C156 90.5(5) . . ?
C157 Re2 C158 86.0(17) . . ?
C156 Re2 C158 79(2) . . ?
C157 Re2 N9 95.6(4) . . ?
C156 Re2 N9 173.9(5) . . ?
C158 Re2 N9 100.6(19) . . ?
C157 Re2 N11 171.7(4) . . ?
C156 Re2 N11 97.2(5) . . ?
C158 Re2 N11 92.5(18) . . ?
N9 Re2 N11 76.7(3) . . ?
C157 Re2 Cl2 100.8(6) . . ?
C156 Re2 Cl2 97.2(9) . . ?
C158 Re2 Cl2 172.4(17) . . ?
N9 Re2 Cl2 82.4(5) . . ?
N11 Re2 Cl2 81.3(5) . . ?
C258 Re2 Cl2' 176.3(6) . . ?
O6 C158 Re2 170(5) . . ?
O6' C258 Re2 172(2) . . ?
O4 C156 Re2 177(2) . . ?
O5 C157 Re2 178.6(11) . . ?
C95 N9 C94 114.9(8) . . ?
C95 N9 Re2 131.6(7) . . ?
C94 N9 Re2 113.3(6) . . ?
C95 N10 C96 117.0(9) . . ?
C92 N11 C93 114.7(9) . . ?
C92 N11 Re2 131.2(7) . . ?
C93 N11 Re2 113.7(7) . . ?
C92 N12 C101 116.7(9) . . ?
C141 N13 C140 115.3(9) . . ?
C140 N14 C139 116.0(9) . . ?
C147 N15 C146 117.0(9) . . ?
C147 N16 C148 117.3(10) . . ?
N11 C92 N12 128.6(10) . . ?
C94 C93 N11 117.5(9) . . ?
C94 C93 C100 120.4(9) . . ?
N11 C93 C100 122.0(10) . . ?
C93 C94 N9 118.7(8) . . ?
C93 C94 C97 121.0(9) . . ?
N9 C94 C97 120.2(9) . . ?
N10 C95 N9 128.5(10) . . ?
N10 C96 C97 120.0(8) . . ?
N10 C96 C109 120.5(9) . . ?
C97 C96 C109 119.4(9) . . ?
C94 C97 C96 119.2(9) . . ?
C94 C97 C98 119.2(9) . . ?
C96 C97 C98 121.4(8) . . ?
C99 C98 C107 121.1(8) . . ?
C99 C98 C97 119.4(8) . . ?
C107 C98 C97 119.3(9) . . ?
C98 C99 C100 120.4(9) . . ?
C98 C99 C104 120.5(8) . . ?
C100 C99 C104 119.0(9) . . ?
C101 C100 C93 117.4(9) . . ?
C101 C100 C99 122.5(9) . . ?
C93 C100 C99 119.7(10) . . ?
N12 C101 C100 120.4(9) . . ?
N12 C101 C102 121.2(9) . . ?
C100 C101 C102 118.3(9) . . ?
C103 C102 C123 120.5(9) . . ?
C103 C102 C101 118.9(9) . . ?
C123 C102 C101 120.2(9) . . ?
C104 C103 C102 121.3(9) . . ?
C104 C103 C120 119.3(9) . . ?
C102 C103 C120 119.1(9) . . ?
C103 C104 C99 119.8(9) . . ?
C103 C104 C105 121.5(9) . . ?
C99 C104 C105 118.6(9) . . ?
C106 C105 C104 120.4(9) . . ?
C106 C105 C118 121.5(9) . . ?
C104 C105 C118 118.1(9) . . ?
C105 C106 C107 120.5(8) . . ?
C105 C106 C115 120.5(9) . . ?
C107 C106 C115 119.0(8) . . ?
C98 C107 C108 119.7(8) . . ?
C98 C107 C106 118.9(9) . . ?
C108 C107 C106 121.3(8) . . ?
C107 C108 C113 119.0(8) . . ?
C107 C108 C109 122.0(8) . . ?
C113 C108 C109 118.7(9) . . ?
C110 C109 C96 121.2(9) . . ?
C110 C109 C108 121.1(9) . . ?
C96 C109 C108 117.7(9) . . ?
C109 C110 C111 122.6(9) . . ?
C110 C111 C112 115.7(9) . . ?
C110 C111 C159 122.2(8) . . ?
C112 C111 C159 121.9(8) . . ?
C113 C112 C111 124.1(8) . . ?
C112 C113 C108 117.4(8) . . ?
C112 C113 C114 122.9(8) . . ?
C108 C113 C114 119.6(8) . . ?
C115 C114 C124 117.3(8) . . ?
C115 C114 C113 117.3(8) . . ?
C124 C114 C113 125.4(8) . . ?
C114 C115 C116 121.9(8) . . ?
C114 C115 C106 120.5(8) . . ?
C116 C115 C106 117.6(8) . . ?
C115 C116 C126 118.5(8) . . ?
C115 C116 C117 121.5(8) . . ?
C126 C116 C117 119.6(8) . . ?
C129 C117 C116 119.4(8) . . ?
C129 C117 C118 119.9(9) . . ?
C116 C117 C118 120.5(8) . . ?
C119 C118 C117 121.7(9) . . ?
C119 C118 C105 120.6(9) . . ?
C117 C118 C105 117.6(9) . . ?
C118 C119 C131 115.8(8) . . ?
C118 C119 C120 117.8(9) . . ?
C131 C119 C120 126.3(9) . . ?
C121 C120 C103 118.1(9) . . ?
C121 C120 C119 122.9(9) . . ?
C103 C120 C119 118.8(8) . . ?
C120 C121 C122 122.7(10) . . ?
C123 C122 C121 118.7(10) . . ?
C123 C122 C163 121.1(10) . . ?
C121 C122 C163 120.2(10) . . ?
C122 C123 C102 120.2(10) . . ?
C125 C124 C114 115.0(8) . . ?
C125 C124 C167 116.3(8) . . ?
C114 C124 C167 128.3(8) . . ?
C124 C125 C126 125.1(8) . . ?
C116 C126 C125 116.8(8) . . ?
C116 C126 C127 119.2(8) . . ?
C125 C126 C127 123.4(8) . . ?
C128 C127 C132 120.6(9) . . ?
C128 C127 C126 118.5(8) . . ?
C132 C127 C126 120.8(9) . . ?
C127 C128 C129 120.5(8) . . ?
C127 C128 C151 117.8(8) . . ?
C129 C128 C151 120.7(9) . . ?
C130 C129 C117 114.7(9) . . ?
C130 C129 C128 126.0(9) . . ?
C117 C129 C128 118.9(9) . . ?
C129 C130 C131 126.4(9) . . ?
C130 C131 C119 116.6(9) . . ?
C130 C131 C171 116.6(8) . . ?
C119 C131 C171 126.4(9) . . ?
C143 C132 C133 120.0(8) . . ?
C143 C132 C127 116.8(9) . . ?
C133 C132 C127 123.2(8) . . ?
C138 C133 C134 116.4(9) . . ?
C138 C133 C132 120.5(9) . . ?
C134 C133 C132 123.1(8) . . ?
C135 C134 C133 121.6(9) . . ?
C134 C135 C136 122.5(10) . . ?
C137 C136 C135 116.6(9) . . ?
C137 C136 C175 123.0(9) . . ?
C135 C136 C175 120.4(9) . . ?
C136 C137 C138 122.4(9) . . ?
C137 C138 C139 121.7(9) . . ?
C137 C138 C133 119.8(9) . . ?
C139 C138 C133 118.0(9) . . ?
N14 C139 C142 121.5(9) . . ?
N14 C139 C138 118.1(10) . . ?
C142 C139 C138 120.2(9) . . ?
N14 C140 N13 127.3(9) . . ?
N13 C141 C142 124.1(10) . . ?
C141 C142 C139 114.6(9) . . ?
C141 C142 C143 124.7(9) . . ?
C139 C142 C143 120.5(9) . . ?
C144 C143 C132 118.3(8) . . ?
C144 C143 C142 123.3(8) . . ?
C132 C143 C142 117.9(9) . . ?
C151 C144 C143 119.5(8) . . ?
C151 C144 C145 115.5(9) . . ?
C143 C144 C145 125.0(8) . . ?
C146 C145 C148 117.5(9) . . ?
C146 C145 C144 122.8(10) . . ?
C148 C145 C144 118.8(9) . . ?
N15 C146 C145 121.4(11) . . ?
N15 C147 N16 127.1(10) . . ?
N16 C148 C149 118.9(9) . . ?
N16 C148 C145 119.4(9) . . ?
C149 C148 C145 121.6(9) . . ?
C155 C149 C148 122.7(9) . . ?
C155 C149 C150 120.0(9) . . ?
C148 C149 C150 117.3(9) . . ?
C152 C150 C151 121.7(9) . . ?
C152 C150 C149 118.0(9) . . ?
C151 C150 C149 119.9(9) . . ?
C144 C151 C150 118.1(8) . . ?
C144 C151 C128 116.5(9) . . ?
C150 C151 C128 125.3(8) . . ?
C150 C152 C153 119.5(10) . . ?
C152 C153 C154 123.8(10) . . ?
C155 C154 C153 115.5(10) . . ?
C155 C154 C179 123.7(11) . . ?
C153 C154 C179 120.6(11) . . ?
C154 C155 C149 123.1(10) . . ?
C111 C159 C162 113.6(8) . . ?
C111 C159 C161 110.4(8) . . ?
C162 C159 C161 108.8(8) . . ?
C111 C159 C160 106.8(8) . . ?
C162 C159 C160 108.9(8) . . ?
C161 C159 C160 108.3(9) . . ?
C165 C163 C164 104.8(18) . . ?
C165 C163 C166 115.9(19) . . ?
C164 C163 C166 105.6(19) . . ?
C165 C163 C122 112.7(13) . . ?
C164 C163 C122 108.0(14) . . ?
C166 C163 C122 109.2(14) . . ?
C170 C167 C124 111.7(9) . . ?
C170 C167 C168 110.8(9) . . ?
C124 C167 C168 113.2(7) . . ?
C170 C167 C169 108.3(8) . . ?
C124 C167 C169 106.3(8) . . ?
C168 C167 C169 106.2(8) . . ?
C174 C171 C173 107.7(10) . . ?
C174 C171 C172 111.6(9) . . ?
C173 C171 C172 104.5(10) . . ?
C174 C171 C131 111.5(10) . . ?
C173 C171 C131 106.8(9) . . ?
C172 C171 C131 114.2(9) . . ?
C136 C175 C176 109.0(9) . . ?
C136 C175 C177 112.4(9) . . ?
C176 C175 C177 109.0(9) . . ?
C136 C175 C178 108.9(9) . . ?
C176 C175 C178 108.7(9) . . ?
C177 C175 C178 108.8(9) . . ?
C181 C179 C180 109.0(13) . . ?
C181 C179 C154 109.3(11) . . ?
C180 C179 C154 111.7(11) . . ?
C181 C179 C182 102.4(12) . . ?
C180 C179 C182 114.3(12) . . ?
C154 C179 C182 109.7(11) . . ?

_refine_diff_density_max         1.898
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.119



####################################################################### 
# 
# 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_ic22236_sq
_database_code_depnum_ccdc_archive 'CCDC 2422960'
loop_
_audit_author_name
_audit_author_address
'Chia-Hsiang Chen'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-02-11 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H88 Cl3 N8 O3 Re'
_chemical_formula_weight         1718.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.5780(7)
_cell_length_b                   35.7337(9)
_cell_length_c                   21.4113(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.6239(14)
_cell_angle_gamma                90
_cell_volume                     18350.2(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      69.92

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             7056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.797
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            200105
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         70.243
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17365
_reflns_number_gt                12037
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0977P)²+85.3162P] 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         17365
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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 0.67514(2) 0.34542(2) 0.53001(2) 0.03769(10) Uani 1 1 d . . . . .
Cl1 Cl 0.70509(8) 0.33425(5) 0.64605(10) 0.0663(5) Uani 1 1 d . . . . .
O1 O 0.7523(2) 0.41327(12) 0.5330(2) 0.0585(12) Uani 1 1 d . . . . .
O2 O 0.76214(19) 0.29279(12) 0.4928(3) 0.0565(12) Uani 1 1 d . . . . .
O3 O 0.6277(2) 0.35632(14) 0.3916(3) 0.0701(16) Uani 1 1 d . U . . .
N1 N 0.6062(2) 0.37795(13) 0.5514(2) 0.0394(11) Uani 1 1 d . . . . .
N2 N 0.5558(2) 0.43301(13) 0.5688(3) 0.0507(14) Uani 1 1 d . . . . .
N3 N 0.61350(19) 0.30297(12) 0.5403(2) 0.0335(10) Uani 1 1 d . . . . .
N4 N 0.5789(2) 0.24170(12) 0.5534(2) 0.0378(11) Uani 1 1 d . . . . .
N5 N 0.1132(3) 0.3651(2) 0.9166(3) 0.0740(15) Uani 1 1 d . U . . .
N6 N 0.0369(3) 0.3738(3) 0.8385(4) 0.1017(18) Uani 1 1 d . U . . .
N7 N 0.1220(3) 0.23518(16) 0.9094(3) 0.0549(14) Uani 1 1 d . . . . .
N8 N 0.0414(2) 0.2373(2) 0.8258(3) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.7242(3) 0.38754(17) 0.5314(3) 0.0450(15) Uani 1 1 d . . . . .
C2 C 0.7299(3) 0.31269(17) 0.5079(3) 0.0452(15) Uani 1 1 d . . . . .
C3 C 0.6401(4) 0.35264(17) 0.4369(4) 0.0527(18) Uani 1 1 d . U . . .
C4 C 0.6007(3) 0.41512(17) 0.5586(4) 0.0533(17) Uani 1 1 d . . . . .
H4 H 0.631990 0.430157 0.556057 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5110(3) 0.41251(15) 0.5735(3) 0.0414(14) Uani 1 1 d . . . . .
C6 C 0.5127(2) 0.37289(15) 0.5668(3) 0.0356(13) Uani 1 1 d . . . . .
C7 C 0.5608(2) 0.35702(15) 0.5562(3) 0.0358(13) Uani 1 1 d . . . . .
C8 C 0.5653(2) 0.31736(15) 0.5513(3) 0.0338(12) Uani 1 1 d . . . . .
C9 C 0.6176(2) 0.26549(15) 0.5428(3) 0.0347(12) Uani 1 1 d . . . . .
H9 H 0.651368 0.254919 0.536263 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5301(2) 0.25585(15) 0.5621(3) 0.0345(12) Uani 1 1 d . . . . .
C11 C 0.5214(2) 0.29509(15) 0.5608(3) 0.0353(12) Uani 1 1 d . . . . .
C12 C 0.4719(2) 0.31131(15) 0.5729(3) 0.0337(12) Uani 1 1 d . . . . .
C13 C 0.4293(2) 0.28789(15) 0.5858(3) 0.0340(12) Uani 1 1 d . . . . .
C14 C 0.4363(2) 0.24791(14) 0.5855(3) 0.0327(12) Uani 1 1 d . . . . .
C15 C 0.4863(2) 0.23170(15) 0.5747(3) 0.0352(12) Uani 1 1 d . . . . .
C16 C 0.4936(2) 0.19316(16) 0.5803(3) 0.0421(14) Uani 1 1 d . . . . .
H16 H 0.526059 0.182275 0.570714 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4552(3) 0.17037(16) 0.5992(3) 0.0429(14) Uani 1 1 d . . . . .
C18 C 0.4063(2) 0.18680(15) 0.6094(3) 0.0383(13) Uani 1 1 d . . . . .
H18 H 0.380265 0.171395 0.624317 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3936(2) 0.22481(15) 0.5988(3) 0.0349(12) Uani 1 1 d . . . . .
C20 C 0.3412(2) 0.24139(15) 0.6087(3) 0.0345(12) Uani 1 1 d . . . . .
C21 C 0.3407(2) 0.28065(15) 0.6193(3) 0.0356(12) Uani 1 1 d . . . . .
C22 C 0.3833(2) 0.30440(15) 0.6042(3) 0.0328(12) Uani 1 1 d . . . . .
C23 C 0.3777(2) 0.34424(14) 0.6054(3) 0.0333(12) Uani 1 1 d . . . . .
C24 C 0.4195(2) 0.36680(15) 0.5892(3) 0.0363(13) Uani 1 1 d . . . . .
C25 C 0.4673(2) 0.35024(14) 0.5746(3) 0.0344(12) Uani 1 1 d . . . . .
C26 C 0.4158(3) 0.40693(15) 0.5925(3) 0.0381(13) Uani 1 1 d . . . . .
C27 C 0.4613(3) 0.42972(15) 0.5861(3) 0.0410(14) Uani 1 1 d . . . . .
C28 C 0.4589(3) 0.46839(16) 0.5953(3) 0.0478(16) Uani 1 1 d . . . . .
H28 H 0.488758 0.483707 0.588692 0.057 Uiso 1 1 calc R U . . .
C29 C 0.4140(3) 0.48467(16) 0.6137(3) 0.0500(16) Uani 1 1 d . . . . .
C30 C 0.3692(3) 0.46176(16) 0.6187(3) 0.0450(15) Uani 1 1 d . . . . .
H30 H 0.338690 0.472683 0.632604 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3669(3) 0.42365(16) 0.6043(3) 0.0389(13) Uani 1 1 d . . . . .
C32 C 0.3191(2) 0.39998(16) 0.6097(3) 0.0381(13) Uani 1 1 d . . . . .
C33 C 0.3294(2) 0.36114(16) 0.6201(3) 0.0362(13) Uani 1 1 d . . . . .
C34 C 0.2920(2) 0.33768(15) 0.6434(3) 0.0335(12) Uani 1 1 d . . . . .
C35 C 0.2981(2) 0.29794(15) 0.6442(3) 0.0337(12) Uani 1 1 d . . . . .
C36 C 0.2591(2) 0.27543(16) 0.6650(3) 0.0349(12) Uani 1 1 d . . . . .
C37 C 0.2552(2) 0.23827(16) 0.6440(3) 0.0351(12) Uani 1 1 d . . . . .
H37 H 0.225697 0.223561 0.653249 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2913(2) 0.22107(15) 0.6106(3) 0.0354(12) Uani 1 1 d . . . . .
C39 C 0.2635(3) 0.41308(16) 0.6083(3) 0.0407(14) Uani 1 1 d . . . . .
C40 C 0.2308(3) 0.39021(17) 0.6375(3) 0.0420(14) Uani 1 1 d . . . . .
H40 H 0.195954 0.399905 0.642301 0.050 Uiso 1 1 calc R U . . .
C41 C 0.2450(2) 0.35386(15) 0.6608(3) 0.0353(12) Uani 1 1 d . . . . .
C42 C 0.2123(2) 0.33189(16) 0.6966(3) 0.0351(12) Uani 1 1 d . . . . .
C43 C 0.2210(2) 0.29251(16) 0.7015(3) 0.0353(12) Uani 1 1 d . . . . .
C44 C 0.1942(2) 0.27050(16) 0.7407(3) 0.0363(13) Uani 1 1 d . . . . .
C45 C 0.1565(2) 0.28721(18) 0.7712(3) 0.0413(14) Uani 1 1 d . . . . .
C46 C 0.1480(2) 0.32598(18) 0.7681(3) 0.0404(14) Uani 1 1 d . . . . .
C47 C 0.1753(2) 0.34851(16) 0.7314(3) 0.0392(13) Uani 1 1 d . . . . .
C48 C 0.1671(3) 0.38974(17) 0.7382(3) 0.0426(14) Uani 1 1 d . . . . .
C49 C 0.1182(3) 0.4075(2) 0.7072(4) 0.067(2) Uani 1 1 d . . . . .
H49 H 0.092466 0.394274 0.675181 0.080 Uiso 1 1 calc R U . . .
C50 C 0.1061(4) 0.4439(2) 0.7219(4) 0.075(3) Uani 1 1 d . . . . .
H50 H 0.072109 0.455085 0.700376 0.091 Uiso 1 1 calc R U . . .
C51 C 0.1430(4) 0.4641(2) 0.7676(4) 0.061(2) Uani 1 1 d . . . . .
C52 C 0.1924(4) 0.44694(19) 0.7950(4) 0.062(2) Uani 1 1 d . . . . .
H52 H 0.219424 0.460567 0.824853 0.075 Uiso 1 1 calc R U . . .
C53 C 0.2041(3) 0.41053(17) 0.7806(4) 0.0530(17) Uani 1 1 d . . . . .
H53 H 0.238775 0.399784 0.800929 0.064 Uiso 1 1 calc R U . . .
C54 C 0.2124(3) 0.23141(18) 0.7596(3) 0.0432(14) Uani 1 1 d . . . . .
C55 C 0.2650(3) 0.2258(2) 0.7973(3) 0.0516(16) Uani 1 1 d . . . . .
H55 H 0.289247 0.246525 0.809408 0.062 Uiso 1 1 calc R U . . .
C56 C 0.2825(4) 0.1899(3) 0.8175(4) 0.072(2) Uani 1 1 d . . . . .
H56 H 0.318589 0.186741 0.844000 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2493(4) 0.1589(2) 0.8006(4) 0.069(2) Uani 1 1 d . . . . .
C58 C 0.1965(4) 0.1651(2) 0.7639(5) 0.071(2) Uani 1 1 d . . . . .
H58 H 0.172218 0.144368 0.751881 0.085 Uiso 1 1 calc R U . . .
C59 C 0.1779(3) 0.20036(18) 0.7443(4) 0.0521(17) Uani 1 1 d . . . . .
H59 H 0.140997 0.203585 0.720005 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1161(3) 0.3439(2) 0.8123(4) 0.0625(15) Uani 1 1 d . U . . .
C61 C 0.0638(4) 0.3552(3) 0.7956(5) 0.0943(19) Uani 1 1 d . U . . .
H61 H 0.043520 0.350587 0.753196 0.113 Uiso 1 1 calc R U . . .
C62 C 0.0637(4) 0.3738(3) 0.8958(5) 0.0834(18) Uani 1 1 d . U . . .
H62 H 0.043540 0.381352 0.926754 0.100 Uiso 1 1 calc R U . . .
C63 C 0.1406(3) 0.3506(2) 0.8741(4) 0.0702(16) Uani 1 1 d . U . . .
H63 H 0.179060 0.344852 0.888315 0.084 Uiso 1 1 calc R U . . .
C64 C 0.1259(3) 0.26514(17) 0.8113(3) 0.0428(14) Uani 1 1 d . . . . .
C65 C 0.0705(3) 0.2555(3) 0.7900(4) 0.074(3) Uani 1 1 d . . . . .
H65 H 0.052381 0.262286 0.747627 0.089 Uiso 1 1 calc R U . . .
C66 C 0.0692(3) 0.2284(2) 0.8841(4) 0.0557(18) Uani 1 1 d . . . . .
H66 H 0.048788 0.215710 0.910542 0.067 Uiso 1 1 calc R U . . .
C67 C 0.1502(3) 0.25331(18) 0.8725(3) 0.0471(15) Uani 1 1 d . . . . .
H67 H 0.188682 0.258328 0.888784 0.056 Uiso 1 1 calc R U . . .
C68 C 0.4666(3) 0.12796(18) 0.6093(5) 0.078(2) Uani 1 1 d . U . . .
C69 C 0.4653(5) 0.1125(3) 0.5379(6) 0.112(3) Uani 1 1 d . U . . .
H69A H 0.496591 0.123177 0.522311 0.168 Uiso 1 1 calc R U . . .
H69B H 0.430140 0.119734 0.509230 0.168 Uiso 1 1 calc R U . . .
H69C H 0.468488 0.085131 0.539006 0.168 Uiso 1 1 calc R U . . .
C70 C 0.5218(4) 0.1217(3) 0.6437(7) 0.133(4) Uani 1 1 d . U . . .
H70A H 0.529293 0.094720 0.646355 0.199 Uiso 1 1 calc R U . . .
H70B H 0.526367 0.131957 0.687019 0.199 Uiso 1 1 calc R U . . .
H70C H 0.547951 0.133986 0.621791 0.199 Uiso 1 1 calc R U . . .
C71 C 0.4209(4) 0.1082(2) 0.6311(6) 0.099(3) Uani 1 1 d . U . . .
H71A H 0.386863 0.109083 0.597246 0.149 Uiso 1 1 calc R U . . .
H71B H 0.414008 0.120517 0.669614 0.149 Uiso 1 1 calc R U . . .
H71C H 0.431548 0.082117 0.640947 0.149 Uiso 1 1 calc R U . . .
C72 C 0.4117(4) 0.52676(18) 0.6283(5) 0.084(2) Uani 1 1 d . U . . .
C73 C 0.4579(4) 0.5477(2) 0.6111(6) 0.102(3) Uani 1 1 d . U . . .
H73A H 0.493259 0.539958 0.638873 0.154 Uiso 1 1 calc R U . . .
H73B H 0.452341 0.574591 0.616568 0.154 Uiso 1 1 calc R U . . .
H73C H 0.458826 0.542617 0.566366 0.154 Uiso 1 1 calc R U . . .
C74 C 0.3566(4) 0.5428(2) 0.5849(6) 0.113(3) Uani 1 1 d . U . . .
H74A H 0.357417 0.539151 0.539735 0.170 Uiso 1 1 calc R U . . .
H74B H 0.353745 0.569609 0.593455 0.170 Uiso 1 1 calc R U . . .
H74C H 0.324361 0.529712 0.594428 0.170 Uiso 1 1 calc R U . . .
C75 C 0.4047(5) 0.5329(3) 0.6925(6) 0.114(3) Uani 1 1 d . U . . .
H75A H 0.370520 0.520508 0.698048 0.171 Uiso 1 1 calc R U . . .
H75B H 0.402146 0.559783 0.700061 0.171 Uiso 1 1 calc R U . . .
H75C H 0.436767 0.522462 0.722990 0.171 Uiso 1 1 calc R U . . .
C76 C 0.2687(2) 0.18487(16) 0.5742(3) 0.0394(13) Uani 1 1 d . . . . .
C77 C 0.2936(3) 0.17689(17) 0.5155(3) 0.0420(14) Uani 1 1 d . . . . .
H77A H 0.332902 0.169882 0.529768 0.063 Uiso 1 1 calc R U . . .
H77B H 0.290653 0.199368 0.488751 0.063 Uiso 1 1 calc R U . . .
H77C H 0.273070 0.156330 0.490610 0.063 Uiso 1 1 calc R U . . .
C78 C 0.2739(3) 0.15077(16) 0.6192(3) 0.0461(15) Uani 1 1 d . . . . .
H78A H 0.254053 0.129434 0.595929 0.069 Uiso 1 1 calc R U . . .
H78B H 0.257515 0.156804 0.655829 0.069 Uiso 1 1 calc R U . . .
H78C H 0.313303 0.144372 0.634459 0.069 Uiso 1 1 calc R U . . .
C79 C 0.2058(3) 0.19003(19) 0.5460(3) 0.0488(16) Uani 1 1 d . . . . .
H79A H 0.199530 0.214099 0.523630 0.073 Uiso 1 1 calc R U . . .
H79B H 0.185488 0.189543 0.580601 0.073 Uiso 1 1 calc R U . . .
H79C H 0.192414 0.169719 0.515768 0.073 Uiso 1 1 calc R U . . .
C80 C 0.2334(3) 0.44730(18) 0.5719(3) 0.0504(16) Uani 1 1 d . . . . .
C81 C 0.2599(3) 0.4614(2) 0.5173(3) 0.061(2) Uani 1 1 d . . . . .
H81A H 0.235091 0.479834 0.491549 0.091 Uiso 1 1 calc R U . . .
H81B H 0.265377 0.440293 0.490148 0.091 Uiso 1 1 calc R U . . .
H81C H 0.295909 0.473117 0.535437 0.091 Uiso 1 1 calc R U . . .
C82 C 0.2262(3) 0.47909(18) 0.6181(4) 0.0564(18) Uani 1 1 d . . . . .
H82A H 0.262951 0.487251 0.642057 0.085 Uiso 1 1 calc R U . . .
H82B H 0.204202 0.470022 0.648030 0.085 Uiso 1 1 calc R U . . .
H82C H 0.206955 0.500208 0.593593 0.085 Uiso 1 1 calc R U . . .
C83 C 0.1737(3) 0.4348(2) 0.5374(3) 0.0566(18) Uani 1 1 d . . . . .
H83A H 0.155925 0.454826 0.508704 0.085 Uiso 1 1 calc R U . . .
H83B H 0.151487 0.429758 0.569327 0.085 Uiso 1 1 calc R U . . .
H83C H 0.176001 0.412122 0.512500 0.085 Uiso 1 1 calc R U . . .
C84 C 0.2726(5) 0.1200(3) 0.8226(6) 0.105(3) Uani 1 1 d . U . . .
C85 C 0.3253(4) 0.1127(2) 0.8000(5) 0.093(3) Uani 1 1 d . U . . .
H85A H 0.317345 0.113460 0.753166 0.139 Uiso 1 1 calc R U . . .
H85B H 0.339933 0.088010 0.814887 0.139 Uiso 1 1 calc R U . . .
H85C H 0.352924 0.131935 0.817296 0.139 Uiso 1 1 calc R U . . .
C86 C 0.2299(6) 0.0891(3) 0.7932(7) 0.141(4) Uani 1 1 d . U . . .
H86A H 0.193630 0.094668 0.803016 0.212 Uiso 1 1 calc R U . . .
H86B H 0.243116 0.064726 0.811337 0.212 Uiso 1 1 calc R U . . .
H86C H 0.226084 0.088503 0.746667 0.212 Uiso 1 1 calc R U . . .
C87 C 0.2764(6) 0.1153(4) 0.8910(6) 0.147(4) Uani 1 1 d . U . . .
H87A H 0.309528 0.128352 0.914899 0.220 Uiso 1 1 calc R U . . .
H87B H 0.279063 0.088643 0.901759 0.220 Uiso 1 1 calc R U . . .
H87C H 0.243008 0.125879 0.902383 0.220 Uiso 1 1 calc R U . . .
C88 C 0.1259(5) 0.5025(2) 0.7884(5) 0.099(3) Uani 1 1 d . U . . .
C89 C 0.1752(6) 0.5260(3) 0.8186(6) 0.123(3) Uani 1 1 d . U . . .
H89A H 0.200888 0.527646 0.789523 0.185 Uiso 1 1 calc R U . . .
H89B H 0.194375 0.514490 0.858960 0.185 Uiso 1 1 calc R U . . .
H89C H 0.162607 0.551141 0.826932 0.185 Uiso 1 1 calc R U . . .
C90 C 0.0920(5) 0.5239(3) 0.7344(6) 0.112(3) Uani 1 1 d . U . . .
H90A H 0.082511 0.548404 0.749682 0.168 Uiso 1 1 calc R U . . .
H90B H 0.057664 0.510092 0.716550 0.168 Uiso 1 1 calc R U . . .
H90C H 0.113345 0.527400 0.701162 0.168 Uiso 1 1 calc R U . . .
C91 C 0.0896(6) 0.4950(3) 0.8386(6) 0.134(4) Uani 1 1 d . U . . .
H91A H 0.110490 0.479213 0.873044 0.201 Uiso 1 1 calc R U . . .
H91B H 0.055149 0.482190 0.817699 0.201 Uiso 1 1 calc R U . . .
H91C H 0.080403 0.518816 0.856435 0.201 Uiso 1 1 calc R U . . .
Cl2 Cl 0.08421(10) 0.24436(7) 0.58805(11) 0.0873(7) Uani 1 1 d . . . . .
Cl3 Cl 0.03794(17) 0.31510(10) 0.60443(18) 0.0849(14) Uani 0.626(6) 1 d . . P A
1
Cl3' Cl 0.0862(3) 0.3337(2) 0.5680(3) 0.089(2) Uani 0.374(6) 1 d . . P A 2
C96 C 0.0867(6) 0.2912(3) 0.5876(7) 0.150(7) Uani 1 1 d . . . . .
H96A H 0.121473 0.298720 0.617831 0.180 Uiso 1 1 calc R U . A 1
H96B H 0.090533 0.298927 0.544404 0.180 Uiso 1 1 calc R U . A 1
C92 C 0.0966(10) 0.5443(7) 0.5139(14) 0.131(7) Uani 0.5 1 d . U P B -1
H92A H 0.127208 0.526425 0.515815 0.196 Uiso 0.5 1 calc R U P B -1
H92B H 0.103838 0.559545 0.552916 0.196 Uiso 0.5 1 calc R U P B -1
H92C H 0.093944 0.560538 0.476537 0.196 Uiso 0.5 1 calc R U P B -1
C93 C 0.052(2) 0.5271(12) 0.510(3) 0.137(6) Uani 0.5 1 d G U P B -1
C94 C 0.008(2) 0.5313(12) 0.458(3) 0.138(6) Uani 0.5 1 d G U P B -1
H94 H 0.009503 0.549075 0.425363 0.166 Uiso 0.5 1 calc R U P B -1
C95 C -0.040(2) 0.5094(12) 0.453(3) 0.140(6) Uani 0.5 1 d G U P B -1
H95 H -0.070423 0.512283 0.417889 0.168 Uiso 0.5 1 calc R U P B -1
C93A C -0.043(2) 0.4834(12) 0.501(3) 0.137(6) Uani 0.5 1 d G U P B -1
H93A H -0.074993 0.468418 0.497726 0.165 Uiso 0.5 1 calc R U P B -1
C94A C 0.002(2) 0.4792(12) 0.553(3) 0.141(6) Uani 0.5 1 d G U P B -1
H94A H 0.000362 0.461345 0.585038 0.169 Uiso 0.5 1 calc R U P B -1
C95A C 0.050(2) 0.5010(12) 0.557(3) 0.139(6) Uani 0.5 1 d G U P B -1
H95A H 0.080289 0.498137 0.592513 0.167 Uiso 0.5 1 calc R U P B -1
C97 C 0.4067(6) 0.2327(5) 0.7745(6) 0.158(7) Uani 1 1 d . . . . .
H97A H 0.395691 0.215057 0.738891 0.237 Uiso 1 1 calc R U . . .
H97B H 0.374893 0.248505 0.777579 0.237 Uiso 1 1 calc R U . . .
H97C H 0.419033 0.218704 0.814502 0.237 Uiso 1 1 calc R U . . .
C98 C 0.4537(4) 0.2567(4) 0.7631(4) 0.104(4) Uani 1 1 d . . . . .
H98A H 0.468004 0.272522 0.801109 0.124 Uiso 1 1 calc R U . . .
H98B H 0.440136 0.273411 0.725990 0.124 Uiso 1 1 calc R U . . .
C99 C 0.500000 0.2317(4) 0.750000 0.079(4) Uani 1 2 d S T P . .
H99A H 0.514385 0.215518 0.787480 0.094 Uiso 0.5 1 calc R U P . .
H99B H 0.485616 0.215519 0.712518 0.094 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.920(7) . ?
Re1 C1 1.924(6) . ?
Re1 C3 2.007(9) . ?
Re1 N1 2.184(5) . ?
Re1 N3 2.189(4) . ?
Re1 Cl1 2.465(2) . ?
O1 C1 1.146(7) . ?
O2 C2 1.161(7) . ?
O3 C3 0.960(8) . ?
N1 C4 1.347(8) . ?
N1 C7 1.365(7) . ?
N2 C4 1.333(8) . ?
N2 C5 1.344(8) . ?
N3 C9 1.343(7) . ?
N3 C8 1.358(7) . ?
N4 C9 1.332(7) . ?
N4 C10 1.350(7) . ?
N5 C62 1.241(11) . ?
N5 C63 1.348(9) . ?
N6 C62 1.258(11) . ?
N6 C61 1.409(11) . ?
N7 C66 1.314(9) . ?
N7 C67 1.330(8) . ?
N8 C66 1.325(9) . ?
N8 C65 1.328(9) . ?
C5 C6 1.424(8) . ?
C5 C27 1.446(8) . ?
C6 C7 1.377(8) . ?
C6 C25 1.417(8) . ?
C7 C8 1.427(8) . ?
C8 C11 1.391(8) . ?
C10 C11 1.418(8) . ?
C10 C15 1.449(8) . ?
C11 C12 1.421(8) . ?
C12 C25 1.397(7) . ?
C12 C13 1.415(8) . ?
C13 C22 1.406(7) . ?
C13 C14 1.439(7) . ?
C14 C19 1.412(7) . ?
C14 C15 1.425(8) . ?
C15 C16 1.390(8) . ?
C16 C17 1.372(8) . ?
C17 C18 1.398(8) . ?
C17 C68 1.547(9) . ?
C18 C19 1.401(8) . ?
C19 C20 1.475(8) . ?
C20 C21 1.422(8) . ?
C20 C38 1.433(8) . ?
C21 C35 1.417(8) . ?
C21 C22 1.437(8) . ?
C22 C23 1.431(7) . ?
C23 C24 1.406(8) . ?
C23 C33 1.427(8) . ?
C24 C25 1.411(8) . ?
C24 C26 1.439(8) . ?
C26 C27 1.413(8) . ?
C26 C31 1.415(8) . ?
C27 C28 1.398(8) . ?
C28 C29 1.379(9) . ?
C29 C30 1.395(9) . ?
C29 C72 1.539(8) . ?
C30 C31 1.394(8) . ?
C31 C32 1.473(8) . ?
C32 C33 1.420(8) . ?
C32 C39 1.439(8) . ?
C33 C34 1.414(8) . ?
C34 C41 1.413(8) . ?
C34 C35 1.428(7) . ?
C35 C36 1.397(8) . ?
C36 C37 1.398(8) . ?
C36 C43 1.476(8) . ?
C37 C38 1.398(8) . ?
C38 C76 1.549(8) . ?
C39 C40 1.388(9) . ?
C39 C80 1.548(8) . ?
C40 C41 1.407(8) . ?
C41 C42 1.455(8) . ?
C42 C43 1.424(8) . ?
C42 C47 1.426(8) . ?
C43 C44 1.413(8) . ?
C44 C45 1.381(8) . ?
C44 C54 1.495(8) . ?
C45 C46 1.401(9) . ?
C45 C64 1.486(8) . ?
C46 C47 1.395(8) . ?
C46 C60 1.498(9) . ?
C47 C48 1.499(8) . ?
C48 C53 1.357(9) . ?
C48 C49 1.391(9) . ?
C49 C50 1.387(11) . ?
C50 C51 1.383(12) . ?
C51 C52 1.371(11) . ?
C51 C88 1.532(10) . ?
C52 C53 1.382(10) . ?
C54 C55 1.380(9) . ?
C54 C59 1.390(9) . ?
C55 C56 1.391(10) . ?
C56 C57 1.379(12) . ?
C57 C58 1.380(13) . ?
C57 C84 1.537(10) . ?
C58 C59 1.374(10) . ?
C60 C61 1.321(11) . ?
C60 C63 1.349(11) . ?
C64 C67 1.381(9) . ?
C64 C65 1.382(10) . ?
C68 C70 1.413(13) . ?
C68 C71 1.487(10) . ?
C68 C69 1.619(15) . ?
C72 C75 1.438(14) . ?
C72 C73 1.472(11) . ?
C72 C74 1.574(15) . ?
C76 C78 1.541(8) . ?
C76 C77 1.541(8) . ?
C76 C79 1.543(9) . ?
C80 C81 1.541(9) . ?
C80 C82 1.542(9) . ?
C80 C83 1.558(10) . ?
C84 C87 1.456(15) . ?
C84 C85 1.500(11) . ?
C84 C86 1.558(18) . ?
C88 C90 1.482(15) . ?
C88 C89 1.499(17) . ?
C88 C91 1.561(14) . ?
Cl2 C96 1.675(11) . ?
Cl3 C96 1.576(16) . ?
Cl3' C96 1.576(13) . ?
C92 C93 1.23(5) . ?
C93 C94 1.3900 . ?
C93 C95A 1.3900 . ?
C94 C95 1.3900 . ?
C95 C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C94A C95A 1.3900 . ?
C97 C98 1.501(17) . ?
C98 C99 1.521(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C1 90.6(3) . . ?
C2 Re1 C3 90.3(3) . . ?
C1 Re1 C3 92.7(3) . . ?
C2 Re1 N1 173.8(2) . . ?
C1 Re1 N1 95.3(2) . . ?
C3 Re1 N1 87.5(3) . . ?
C2 Re1 N3 98.1(2) . . ?
C1 Re1 N3 170.2(2) . . ?
C3 Re1 N3 91.9(2) . . ?
N1 Re1 N3 76.23(17) . . ?
C2 Re1 Cl1 94.5(2) . . ?
C1 Re1 Cl1 93.6(2) . . ?
C3 Re1 Cl1 172.1(2) . . ?
N1 Re1 Cl1 87.06(14) . . ?
N3 Re1 Cl1 81.19(13) . . ?
C4 N1 C7 115.3(5) . . ?
C4 N1 Re1 130.6(4) . . ?
C7 N1 Re1 114.1(4) . . ?
C4 N2 C5 118.1(5) . . ?
C9 N3 C8 115.6(5) . . ?
C9 N3 Re1 130.4(4) . . ?
C8 N3 Re1 113.8(3) . . ?
C9 N4 C10 118.2(5) . . ?
C62 N5 C63 116.6(8) . . ?
C62 N6 C61 114.6(8) . . ?
C66 N7 C67 116.2(6) . . ?
C66 N8 C65 115.4(6) . . ?
O1 C1 Re1 177.9(6) . . ?
O2 C2 Re1 178.1(6) . . ?
O3 C3 Re1 173.4(9) . . ?
N2 C4 N1 126.8(6) . . ?
N2 C5 C6 119.6(5) . . ?
N2 C5 C27 121.4(5) . . ?
C6 C5 C27 119.0(5) . . ?
C7 C6 C25 120.8(5) . . ?
C7 C6 C5 118.0(5) . . ?
C25 C6 C5 121.1(5) . . ?
N1 C7 C6 122.2(5) . . ?
N1 C7 C8 117.5(5) . . ?
C6 C7 C8 120.3(5) . . ?
N3 C8 C11 122.9(5) . . ?
N3 C8 C7 118.2(5) . . ?
C11 C8 C7 118.9(5) . . ?
N4 C9 N3 126.4(5) . . ?
N4 C10 C11 120.2(5) . . ?
N4 C10 C15 121.3(5) . . ?
C11 C10 C15 118.5(5) . . ?
C8 C11 C10 116.7(5) . . ?
C8 C11 C12 121.0(5) . . ?
C10 C11 C12 122.1(5) . . ?
C25 C12 C13 121.1(5) . . ?
C25 C12 C11 119.2(5) . . ?
C13 C12 C11 119.6(5) . . ?
C22 C13 C12 118.8(5) . . ?
C22 C13 C14 121.5(5) . . ?
C12 C13 C14 119.5(5) . . ?
C19 C14 C15 120.1(5) . . ?
C19 C14 C13 119.0(5) . . ?
C15 C14 C13 120.9(5) . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 C10 121.3(5) . . ?
C14 C15 C10 119.4(5) . . ?
C17 C16 C15 122.0(5) . . ?
C16 C17 C18 117.8(5) . . ?
C16 C17 C68 120.5(6) . . ?
C18 C17 C68 121.7(5) . . ?
C17 C18 C19 123.4(5) . . ?
C18 C19 C14 116.8(5) . . ?
C18 C19 C20 122.4(5) . . ?
C14 C19 C20 120.3(5) . . ?
C21 C20 C38 117.3(5) . . ?
C21 C20 C19 117.1(5) . . ?
C38 C20 C19 125.5(5) . . ?
C35 C21 C20 121.5(5) . . ?
C35 C21 C22 117.4(5) . . ?
C20 C21 C22 121.1(5) . . ?
C13 C22 C23 120.5(5) . . ?
C13 C22 C21 119.0(5) . . ?
C23 C22 C21 120.5(5) . . ?
C24 C23 C33 119.9(5) . . ?
C24 C23 C22 119.2(5) . . ?
C33 C23 C22 120.8(5) . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 C26 120.2(5) . . ?
C25 C24 C26 119.5(5) . . ?
C12 C25 C24 120.0(5) . . ?
C12 C25 C6 119.7(5) . . ?
C24 C25 C6 120.1(5) . . ?
C27 C26 C31 119.7(5) . . ?
C27 C26 C24 120.7(5) . . ?
C31 C26 C24 119.6(5) . . ?
C28 C27 C26 119.8(6) . . ?
C28 C27 C5 120.6(6) . . ?
C26 C27 C5 119.4(5) . . ?
C29 C28 C27 121.2(6) . . ?
C28 C29 C30 117.9(6) . . ?
C28 C29 C72 122.5(6) . . ?
C30 C29 C72 119.6(6) . . ?
C31 C30 C29 123.5(6) . . ?
C30 C31 C26 117.2(6) . . ?
C30 C31 C32 122.6(5) . . ?
C26 C31 C32 119.7(5) . . ?
C33 C32 C39 117.2(5) . . ?
C33 C32 C31 117.1(5) . . ?
C39 C32 C31 125.6(5) . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 C23 117.7(5) . . ?
C32 C33 C23 120.5(5) . . ?
C41 C34 C33 118.9(5) . . ?
C41 C34 C35 119.6(5) . . ?
C33 C34 C35 121.2(5) . . ?
C36 C35 C21 119.0(5) . . ?
C36 C35 C34 119.9(5) . . ?
C21 C35 C34 120.9(5) . . ?
C35 C36 C37 116.7(5) . . ?
C35 C36 C43 119.3(5) . . ?
C37 C36 C43 123.7(5) . . ?
C36 C37 C38 125.1(5) . . ?
C37 C38 C20 115.8(5) . . ?
C37 C38 C76 115.2(5) . . ?
C20 C38 C76 128.6(5) . . ?
C40 C39 C32 116.1(5) . . ?
C40 C39 C80 115.7(5) . . ?
C32 C39 C80 127.9(6) . . ?
C39 C40 C41 125.5(5) . . ?
C40 C41 C34 116.0(5) . . ?
C40 C41 C42 124.2(5) . . ?
C34 C41 C42 119.7(5) . . ?
C43 C42 C47 118.4(5) . . ?
C43 C42 C41 118.8(5) . . ?
C47 C42 C41 122.6(5) . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 C36 121.1(5) . . ?
C42 C43 C36 118.2(5) . . ?
C45 C44 C43 119.2(5) . . ?
C45 C44 C54 117.9(5) . . ?
C43 C44 C54 122.0(5) . . ?
C44 C45 C46 121.0(5) . . ?
C44 C45 C64 121.4(5) . . ?
C46 C45 C64 117.5(5) . . ?
C47 C46 C45 120.8(5) . . ?
C47 C46 C60 119.4(6) . . ?
C45 C46 C60 119.2(6) . . ?
C46 C47 C42 119.7(5) . . ?
C46 C47 C48 115.0(5) . . ?
C42 C47 C48 125.0(5) . . ?
C53 C48 C49 116.9(6) . . ?
C53 C48 C47 121.2(6) . . ?
C49 C48 C47 121.5(6) . . ?
C50 C49 C48 121.6(8) . . ?
C51 C50 C49 120.7(7) . . ?
C52 C51 C50 116.9(7) . . ?
C52 C51 C88 123.3(9) . . ?
C50 C51 C88 119.6(8) . . ?
C51 C52 C53 122.2(8) . . ?
C48 C53 C52 121.5(7) . . ?
C55 C54 C59 117.8(6) . . ?
C55 C54 C44 118.6(6) . . ?
C59 C54 C44 123.5(6) . . ?
C54 C55 C56 120.1(8) . . ?
C57 C56 C55 122.4(8) . . ?
C56 C57 C58 116.7(7) . . ?
C56 C57 C84 119.2(9) . . ?
C58 C57 C84 124.1(9) . . ?
C59 C58 C57 121.9(8) . . ?
C58 C59 C54 121.1(7) . . ?
C61 C60 C63 114.3(7) . . ?
C61 C60 C46 124.9(8) . . ?
C63 C60 C46 120.8(7) . . ?
C60 C61 N6 122.3(9) . . ?
N5 C62 N6 127.8(8) . . ?
N5 C63 C60 123.3(8) . . ?
C67 C64 C65 115.4(6) . . ?
C67 C64 C45 122.8(6) . . ?
C65 C64 C45 121.8(6) . . ?
N8 C65 C64 123.2(7) . . ?
N7 C66 N8 127.2(6) . . ?
N7 C67 C64 122.6(6) . . ?
C70 C68 C71 117.7(9) . . ?
C70 C68 C17 110.6(7) . . ?
C71 C68 C17 112.5(6) . . ?
C70 C68 C69 104.9(9) . . ?
C71 C68 C69 106.0(8) . . ?
C17 C68 C69 103.8(7) . . ?
C75 C72 C73 114.9(9) . . ?
C75 C72 C29 111.1(7) . . ?
C73 C72 C29 112.5(6) . . ?
C75 C72 C74 104.0(8) . . ?
C73 C72 C74 106.1(8) . . ?
C29 C72 C74 107.5(8) . . ?
C78 C76 C77 111.7(5) . . ?
C78 C76 C79 106.2(5) . . ?
C77 C76 C79 104.2(5) . . ?
C78 C76 C38 112.0(5) . . ?
C77 C76 C38 113.7(5) . . ?
C79 C76 C38 108.4(5) . . ?
C81 C80 C82 111.8(6) . . ?
C81 C80 C39 114.0(5) . . ?
C82 C80 C39 111.6(5) . . ?
C81 C80 C83 104.1(6) . . ?
C82 C80 C83 106.6(5) . . ?
C39 C80 C83 108.0(5) . . ?
C87 C84 C85 115.8(10) . . ?
C87 C84 C57 110.5(8) . . ?
C85 C84 C57 110.3(7) . . ?
C87 C84 C86 102.4(10) . . ?
C85 C84 C86 107.4(9) . . ?
C57 C84 C86 110.0(10) . . ?
C90 C88 C89 108.2(9) . . ?
C90 C88 C51 112.2(9) . . ?
C89 C88 C51 112.3(9) . . ?
C90 C88 C91 108.5(10) . . ?
C89 C88 C91 109.3(10) . . ?
C51 C88 C91 106.2(7) . . ?
Cl3 C96 Cl2 120.7(10) . . ?
Cl3' C96 Cl2 165.2(10) . . ?
C92 C93 C94 122(3) . . ?
C92 C93 C95A 117(3) . . ?
C94 C93 C95A 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93A C95 C94 120.0 . . ?
C95 C93A C94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C94A C95A C93 120.0 . . ?
C97 C98 C99 109.0(12) . . ?
C98 C99 C98 108.0(13) 2_656 . ?

_refine_diff_density_max         3.054
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.108



