#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:53:59 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574582
loop_
_publ_author_name
'Varghese, Eldhose V.'
'Liu, Yi-Hung'
'Chen, Hsing-Yin'
'Li, Chien-Hung'
'Chen, Chia-Hsiang'
_publ_section_title
;
 Rhenium coordination-induced conformational modulation in nitrogen-doped
 nanographene
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9966
_journal_page_last               9977
_journal_paper_doi               10.1039/D5SC02827B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C98 H88 Cl3 N8 O3 Re'
_chemical_formula_weight         1718.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-11 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6239(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5780(7)
_cell_length_b                   35.7337(9)
_cell_length_c                   21.4113(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.92
_cell_measurement_theta_min      2.22
_cell_volume                     18350.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            200105
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.243
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'I-mu-S microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            black
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       plate
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.054
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         17365
_refine_ls_number_restraints     504
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²+85.3162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12037
_reflns_number_total             17365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02827b2.cif
_cod_data_source_block           ic22236_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574581--1574582.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574582
_shelx_shelxl_version_number     2019/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.963
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'
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 . .
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'
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 . ?
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) . ?
