#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321310.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_4321310
loop_
_publ_author_name
'Kjeld J. C. van Bommel'
'Willem Verboom'
'Ron Hulst'
'Huub Kooijman'
'Anthony L. Spek'
'David N. Reinhoudt'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        'Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Calix[4]arene Rhenium(V) Complexes as Potential Radiopharmaceuticals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4099
_journal_page_last               4106
_journal_paper_doi               10.1021/ic000172x
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C112 H120 N4 O15 Re2'
_chemical_formula_sum            'C112 H120 N4 O15 Re2'
_chemical_formula_weight         2134.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 128.456(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.963(5)
_cell_length_b                   23.140(6)
_cell_length_c                   27.382(6)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     19333(8)
_computing_cell_refinement
'SET4 (J.L. de Boer & A.J.M. Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Area detector φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91292
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON, Spek, 1999'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.733
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         17479
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[Σ²(FO²)+(0.0490P)²+152.8737P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                13042
_reflns_number_total             17479
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic000172x_2.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4321310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Re1 Re Uani 0.32579(1) 0.06716(1) 0.16610(1) 1.000 0.0307(1)
Re2 Re Uani 0.24674(1) -0.00840(1) 0.00742(1) 1.000 0.0298(1)
O8 O Uani 0.28571(12) 0.02852(19) 0.08762(18) 1.000 0.0303(14)
O101 O Uani 0.34566(17) -0.0141(2) 0.2034(2) 1.000 0.0534(17)
O102 O Uani 0.48724(15) 0.2530(2) 0.3553(2) 1.000 0.0475(17)
O103 O Uani 0.41220(14) 0.2575(2) 0.3640(2) 1.000 0.0446(17)
O104 O Uani 0.42162(16) 0.1438(3) 0.4577(2) 1.000 0.0594(19)
O105 O Uani 0.48115(14) 0.1316(2) 0.42167(19) 1.000 0.0406(14)
O106 O Uani 0.29612(17) 0.1406(2) 0.1135(2) 1.000 0.0528(17)
O107 O Uani 0.36169(14) 0.1042(2) 0.23328(19) 1.000 0.0365(14)
O201 O Uani 0.20057(16) 0.0022(2) 0.0201(2) 1.000 0.0517(19)
O202 O Uani 0.17468(15) -0.2082(2) -0.2041(2) 1.000 0.0466(17)
O203 O Uani 0.15930(17) -0.0807(2) -0.2560(2) 1.000 0.0514(17)
O204 O Uani 0.06699(15) -0.0201(2) -0.2930(2) 1.000 0.0498(16)
O205 O Uani 0.09463(17) -0.1415(2) -0.2148(2) 1.000 0.0552(19)
O206 O Uani 0.30044(17) -0.0120(2) 0.0100(2) 1.000 0.0517(19)
O207 O Uani 0.21164(13) -0.04043(19) -0.06372(19) 1.000 0.0352(14)
N101 N Uani 0.36964(19) 0.0673(3) 0.1464(3) 1.000 0.0423(19)
N102 N Uani 0.27893(19) 0.0622(3) 0.1809(3) 1.000 0.0464(19)
N201 N Uani 0.26507(19) -0.0882(3) 0.0531(2) 1.000 0.047(2)
N202 N Uani 0.2315(2) 0.0747(3) -0.0331(3) 1.000 0.044(2)
C101 C Uani 0.3726(2) -0.0495(3) 0.2032(3) 1.000 0.048(3)
C102 C Uani 0.3816(3) -0.1047(4) 0.2293(4) 1.000 0.066(3)
C103 C Uani 0.4095(3) -0.1412(4) 0.2321(5) 1.000 0.082(4)
C104 C Uani 0.4299(3) -0.1263(5) 0.2077(6) 1.000 0.087(4)
C105 C Uani 0.4232(3) -0.0725(5) 0.1822(5) 1.000 0.074(4)
C106 C Uani 0.3940(2) -0.0328(3) 0.1784(4) 1.000 0.053(3)
C107 C Uani 0.3913(3) 0.0227(4) 0.1525(4) 1.000 0.056(3)
C108 C Uani 0.3781(2) 0.1247(3) 0.1299(3) 1.000 0.046(2)
C109 C Uani 0.4727(2) 0.1665(3) 0.2964(3) 1.000 0.036(2)
C110 C Uani 0.4600(2) 0.2213(3) 0.3001(3) 1.000 0.038(2)
C111 C Uani 0.4194(2) 0.2453(3) 0.2505(3) 1.000 0.042(3)
C112 C Uani 0.3937(2) 0.2135(3) 0.1948(3) 1.000 0.044(3)
C113 C Uani 0.4072(2) 0.1609(3) 0.1891(3) 1.000 0.041(3)
C114 C Uani 0.4460(2) 0.1375(3) 0.2399(3) 1.000 0.039(3)
C118 C Uani 0.4009(2) 0.2998(3) 0.2567(4) 1.000 0.051(3)
C119 C Uani 0.3629(2) 0.2858(3) 0.2564(3) 1.000 0.045(2)
C120 C Uani 0.3696(2) 0.2630(3) 0.3090(3) 1.000 0.041(2)
C121 C Uani 0.3357(2) 0.2417(3) 0.3078(3) 1.000 0.043(3)
C122 C Uani 0.2932(2) 0.2492(3) 0.2522(4) 1.000 0.052(3)
C123 C Uani 0.2850(2) 0.2728(3) 0.2002(4) 1.000 0.051(3)
C124 C Uani 0.3195(3) 0.2902(3) 0.2015(4) 1.000 0.051(3)
C125 C Uani 0.4327(3) 0.3113(5) 0.3982(4) 1.000 0.081(4)
C126 C Uani 0.4258(4) 0.3191(6) 0.4416(5) 1.000 0.097(5)
C127 C Uani 0.4517(3) 0.3786(5) 0.4801(5) 1.000 0.089(4)
C128 C Uani 0.3447(3) 0.2078(4) 0.3611(4) 1.000 0.053(3)
C129 C Uani 0.3519(2) 0.1445(3) 0.3558(3) 1.000 0.042(3)
C130 C Uani 0.3908(2) 0.1150(4) 0.4023(3) 1.000 0.046(3)
C131 C Uani 0.3994(2) 0.0599(3) 0.3931(3) 1.000 0.044(2)
C132 C Uani 0.3661(2) 0.0300(3) 0.3381(3) 1.000 0.040(3)
C133 C Uani 0.3262(2) 0.0568(3) 0.2938(3) 1.000 0.039(2)
C134 C Uani 0.3204(2) 0.1134(3) 0.3021(3) 1.000 0.041(3)
C135 C Uani 0.4236(4) 0.1247(6) 0.5086(5) 1.000 0.115(6)
C136 C Uiso 0.4355(8) 0.1618(12) 0.5588(11) 0.504(15) 0.145(13)
C137 C Uiso 0.4023(8) 0.1612(12) 0.5671(11) 0.504(15) 0.115(10)
C138 C Uani 0.4445(2) 0.0322(4) 0.4357(3) 1.000 0.051(3)
C139 C Uani 0.4661(2) 0.0296(3) 0.4052(3) 1.000 0.043(2)
C140 C Uani 0.4829(2) 0.0798(3) 0.3978(3) 1.000 0.039(2)
C141 C Uani 0.4997(2) 0.0798(3) 0.3655(3) 1.000 0.040(2)
C142 C Uani 0.5002(2) 0.0272(4) 0.3412(3) 1.000 0.049(3)
C143 C Uani 0.4844(2) -0.0225(4) 0.3479(3) 1.000 0.051(3)
C144 C Uani 0.4676(2) -0.0213(4) 0.3792(3) 1.000 0.051(3)
C145 C Uani 0.5192(2) 0.1400(4) 0.4856(3) 1.000 0.054(3)
C146 C Uani 0.5172(3) 0.1987(4) 0.5066(4) 1.000 0.063(3)
C147 C Uani 0.5548(3) 0.2058(5) 0.5769(4) 1.000 0.096(4)
C148 C Uani 0.5126(2) 0.1361(3) 0.3527(3) 1.000 0.041(2)
C149 C Uani 0.2900(2) 0.0255(4) 0.2339(3) 1.000 0.047(3)
C150 C Uani 0.2428(3) 0.0915(4) 0.1491(3) 1.000 0.055(3)
C151 C Uani 0.2301(2) 0.1362(4) 0.1036(3) 1.000 0.050(3)
C152 C Uani 0.1886(3) 0.1602(4) 0.0742(4) 1.000 0.068(4)
C153 C Uani 0.1732(3) 0.2045(5) 0.0320(4) 1.000 0.078(4)
C154 C Uani 0.1982(4) 0.2266(4) 0.0181(4) 1.000 0.075(3)
C155 C Uani 0.2392(3) 0.2049(4) 0.0467(4) 1.000 0.064(3)
C156 C Uani 0.2561(2) 0.1592(3) 0.0890(3) 1.000 0.046(3)
C201 C Uani 0.1961(2) -0.0284(4) 0.0572(3) 1.000 0.048(3)
C202 C Uani 0.1656(3) -0.0117(4) 0.0643(4) 1.000 0.059(3)
C203 C Uani 0.1596(3) -0.0408(5) 0.1012(5) 1.000 0.073(4)
C204 C Uani 0.1836(3) -0.0890(5) 0.1337(4) 1.000 0.071(4)
C205 C Uani 0.2137(3) -0.1086(4) 0.1269(4) 1.000 0.066(3)
C206 C Uani 0.2212(2) -0.0779(4) 0.0889(3) 1.000 0.047(3)
C207 C Uani 0.2516(3) -0.1050(4) 0.0838(3) 1.000 0.060(3)
C208 C Uani 0.2920(2) -0.1281(3) 0.0457(3) 1.000 0.053(3)
C209 C Uani 0.1952(2) -0.1999(3) -0.1014(3) 1.000 0.040(2)
C210 C Uani 0.2031(2) -0.1871(3) -0.1427(3) 1.000 0.042(2)
C211 C Uani 0.2386(2) -0.1533(3) -0.1261(3) 1.000 0.039(2)
C212 C Uani 0.2680(2) -0.1356(3) -0.0638(3) 1.000 0.041(3)
C213 C Uani 0.2626(2) -0.1509(3) -0.0204(3) 1.000 0.039(2)
C214 C Uani 0.2262(2) -0.1826(3) -0.0397(3) 1.000 0.044(3)
C215 C Uani 0.1914(3) -0.2605(3) -0.2108(3) 1.000 0.047(3)
C216 C Uani 0.1659(3) -0.2740(4) -0.2787(4) 1.000 0.065(3)
C217 C Uani 0.1835(3) -0.3275(4) -0.2895(4) 1.000 0.071(3)
C218 C Uani 0.2443(3) -0.1316(3) -0.1730(4) 1.000 0.052(3)
C219 C Uani 0.2374(3) -0.0671(3) -0.1850(3) 1.000 0.044(3)
C220 C Uani 0.1950(3) -0.0443(3) -0.2255(3) 1.000 0.045(3)
C221 C Uani 0.1879(3) 0.0152(4) -0.2353(3) 1.000 0.050(3)
C222 C Uani 0.2242(3) 0.0511(3) -0.2055(3) 1.000 0.053(3)
C223 C Uani 0.2662(3) 0.0293(4) -0.1660(3) 1.000 0.049(3)
C224 C Uani 0.2727(3) -0.0290(4) -0.1544(3) 1.000 0.049(3)
C225 C Uani 0.1459(3) -0.0969(4) -0.3170(4) 1.000 0.067(3)
C226 C Uani 0.1043(3) -0.1272(4) -0.3507(4) 1.000 0.072(3)
C227 C Uani 0.0885(3) -0.1436(5) -0.4174(4) 1.000 0.085(4)
C228 C Uani 0.1422(3) 0.0393(3) -0.2693(3) 1.000 0.053(3)
C229 C Uani 0.1314(2) 0.0389(3) -0.2250(3) 1.000 0.043(2)
C230 C Uani 0.0972(2) 0.0065(3) -0.2346(3) 1.000 0.045(2)
C231 C Uani 0.0925(2) -0.0013(3) -0.1880(3) 1.000 0.046(3)
C232 C Uani 0.1217(2) 0.0290(3) -0.1318(3) 1.000 0.047(3)
C233 C Uani 0.1537(2) 0.0649(3) -0.1228(3) 1.000 0.046(2)
C234 C Uani 0.1587(3) 0.0678(3) -0.1684(3) 1.000 0.053(3)
C235 C Uani 0.0324(2) 0.0190(4) -0.3360(3) 1.000 0.052(3)
C236 C Uani 0.0044(3) -0.0086(4) -0.3997(3) 1.000 0.065(3)
C237 C Uani -0.0333(3) 0.0302(4) -0.4481(4) 1.000 0.090(3)
C238 C Uani 0.0605(2) -0.0442(4) -0.1946(4) 1.000 0.059(3)
C239 C Uani 0.0840(2) -0.0934(3) -0.1475(3) 1.000 0.047(3)
C240 C Uani 0.1013(2) -0.1401(4) -0.1589(4) 1.000 0.049(3)
C241 C Uani 0.1275(2) -0.1823(3) -0.1134(4) 1.000 0.049(3)
C242 C Uani 0.1337(3) -0.1792(4) -0.0578(4) 1.000 0.055(3)
C243 C Uani 0.1156(3) -0.1339(4) -0.0467(4) 1.000 0.055(3)
C244 C Uani 0.0915(2) -0.0919(4) -0.0908(4) 1.000 0.053(3)
C245 C Uani 0.0638(6) -0.1875(7) -0.2574(6) 1.000 0.137(8)
C246 C Uani 0.0287(6) -0.1671(8) -0.3022(9) 1.000 0.188(10)
C247 C Uani -0.0041(4) -0.2194(6) -0.3513(6) 1.000 0.129(5)
C248 C Uani 0.1524(3) -0.2262(4) -0.1218(4) 1.000 0.061(3)
C249 C Uani 0.1859(2) 0.0969(3) -0.0619(3) 1.000 0.052(3)
C250 C Uani 0.2570(3) 0.1035(4) -0.0389(3) 1.000 0.051(3)
C251 C Uani 0.2973(2) 0.0852(4) -0.0247(3) 1.000 0.045(2)
C252 C Uani 0.3176(3) 0.1264(4) -0.0371(3) 1.000 0.056(3)
C253 C Uani 0.3562(3) 0.1141(5) -0.0272(4) 1.000 0.064(3)
C254 C Uani 0.3746(3) 0.0605(5) -0.0057(4) 1.000 0.068(4)
C255 C Uani 0.3555(3) 0.0199(4) 0.0060(4) 1.000 0.060(3)
C256 C Uani 0.3173(3) 0.0305(3) -0.0021(3) 1.000 0.045(3)
C415 C Uiso 0.5112(5) 0.2990(8) 0.3532(9) 0.620(14) 0.0730
C416 C Uiso 0.5493(6) 0.2825(7) 0.3596(10) 0.620(14) 0.1080
C417 C Uiso 0.5742(6) 0.3346(8) 0.3683(10) 0.620(14) 0.0940
C337 C Uiso 0.3948(8) 0.2001(10) 0.5309(13) 0.496(15) 0.1150
C115 C Uiso 0.5249(9) 0.2775(11) 0.3622(13) 0.380(14) 0.073(8)
C116 C Uiso 0.5158(7) 0.3284(12) 0.3259(14) 0.380(14) 0.108(12)
C117 C Uiso 0.5564(10) 0.3519(12) 0.3421(15) 0.380(14) 0.094(10)
C336 C Uiso 0.3855(6) 0.1470(10) 0.4993(14) 0.496(15) 0.1450
H103 H Uiso 0.44870 -0.15310 0.20830 1.000 0.1040
H104 H Uiso 0.43840 -0.06170 0.16670 1.000 0.0890
H102 H Uiso 0.41520 -0.17790 0.25140 1.000 0.0980
H109 H Uiso 0.45470 0.10050 0.23610 1.000 0.0470
H117 H Uiso 0.42410 0.31970 0.29610 1.000 0.0610
H118 H Uiso 0.39090 0.32630 0.22170 1.000 0.0610
H105 H Uiso 0.40790 0.02670 0.13800 1.000 0.0670
H106 H Uiso 0.35000 0.14500 0.09920 1.000 0.0550
H107 H Uiso 0.39280 0.11870 0.11100 1.000 0.0550
H108 H Uiso 0.36620 0.22860 0.16020 1.000 0.0520
H101 H Uiso 0.36730 -0.11690 0.24570 1.000 0.0790
H124 H Uiso 0.43730 0.28580 0.47040 1.000 0.1160
H125 H Uiso 0.39410 0.32290 0.42040 1.000 0.1160
H126 H Uiso 0.48340 0.37290 0.50400 1.000 0.1340
H127 H Uiso 0.44540 0.38770 0.50870 1.000 0.1340
H128 H Uiso 0.44200 0.41050 0.45060 1.000 0.1340
H129 H Uiso 0.31960 0.21170 0.36170 1.000 0.0630
H130 H Uiso 0.37110 0.22350 0.40080 1.000 0.0630
H131 H Uiso 0.37110 -0.00840 0.33150 1.000 0.0490
H132 H Uiso 0.29380 0.13210 0.26990 1.000 0.0480
H133 H Uiso 0.44430 0.09180 0.52760 0.504(15) 0.1390
H119 H Uiso 0.26910 0.23740 0.25050 1.000 0.0620
H120 H Uiso 0.25570 0.27720 0.16320 1.000 0.0610
H121 H Uiso 0.31380 0.30530 0.16480 1.000 0.0610
H122 H Uiso 0.46450 0.30990 0.41970 1.000 0.0980
H123 H Uiso 0.42010 0.34420 0.36880 1.000 0.0980
H139 H Uiso 0.39900 0.12180 0.57680 0.504(15) 0.1730
H140 H Uiso 0.46330 0.05480 0.47490 1.000 0.0620
H141 H Uiso 0.44170 -0.00740 0.44660 1.000 0.0620
H142 H Uiso 0.51180 0.02580 0.31920 1.000 0.0580
H143 H Uiso 0.48520 -0.05780 0.33080 1.000 0.0610
H144 H Uiso 0.45670 -0.05610 0.38350 1.000 0.0620
H145 H Uiso 0.54610 0.13650 0.48940 1.000 0.0640
H146 H Uiso 0.52010 0.11010 0.51220 1.000 0.0640
H147 H Uiso 0.48870 0.20380 0.49810 1.000 0.0750
H148 H Uiso 0.51970 0.22860 0.48300 1.000 0.0750
H149 H Uiso 0.55320 0.17490 0.59990 1.000 0.1440
H150 H Uiso 0.55230 0.24340 0.59090 1.000 0.1440
H151 H Uiso 0.58300 0.20360 0.58480 1.000 0.1440
H152 H Uiso 0.53390 0.12830 0.34500 1.000 0.0500
H153 H Uiso 0.52700 0.16160 0.38970 1.000 0.0500
H154 H Uiso 0.30020 -0.01300 0.23220 1.000 0.0560
H155 H Uiso 0.26390 0.02040 0.23180 1.000 0.0560
H156 H Uiso 0.22250 0.08270 0.15630 1.000 0.0660
H157 H Uiso 0.17050 0.14550 0.08370 1.000 0.0820
H158 H Uiso 0.14470 0.21980 0.01250 1.000 0.0930
H159 H Uiso 0.18740 0.25700 -0.01150 1.000 0.0890
H160 H Uiso 0.25690 0.22160 0.03760 1.000 0.0770
H201 H Uiso 0.14810 0.02140 0.04240 1.000 0.0710
H202 H Uiso 0.13820 -0.02740 0.10480 1.000 0.0870
H203 H Uiso 0.17950 -0.10830 0.16030 1.000 0.0860
H204 H Uiso 0.22970 -0.14300 0.14760 1.000 0.0790
H134 H Uiso 0.39440 0.10870 0.49070 0.504(15) 0.1390
H135 H Uiso 0.43930 0.20180 0.54990 0.504(15) 0.1740
H136 H Uiso 0.46390 0.14900 0.59780 0.504(15) 0.1740
H137 H Uiso 0.37440 0.17420 0.52870 0.504(15) 0.1730
H138 H Uiso 0.41110 0.18700 0.60150 0.504(15) 0.1730
H210 H Uiso 0.18860 -0.29270 -0.18970 1.000 0.0570
H211 H Uiso 0.22280 -0.25560 -0.19110 1.000 0.0570
H212 H Uiso 0.16720 -0.24040 -0.29990 1.000 0.0780
H213 H Uiso 0.13480 -0.28040 -0.29750 1.000 0.0780
H214 H Uiso 0.21240 -0.31900 -0.27770 1.000 0.1070
H215 H Uiso 0.16330 -0.33830 -0.33370 1.000 0.1070
H216 H Uiso 0.18590 -0.35960 -0.26420 1.000 0.1070
H217 H Uiso 0.27420 -0.14140 -0.15780 1.000 0.0630
H218 H Uiso 0.22320 -0.15210 -0.21300 1.000 0.0630
H219 H Uiso 0.22010 0.09160 -0.21260 1.000 0.0620
H220 H Uiso 0.29060 0.05460 -0.14670 1.000 0.0590
H221 H Uiso 0.30170 -0.04360 -0.12520 1.000 0.0580
H222 H Uiso 0.14270 -0.06190 -0.34040 1.000 0.0800
H223 H Uiso 0.16830 -0.12220 -0.31220 1.000 0.0800
H224 H Uiso 0.08220 -0.10220 -0.35420 1.000 0.0870
H225 H Uiso 0.10780 -0.16260 -0.32770 1.000 0.0870
H226 H Uiso 0.09100 -0.10990 -0.43660 1.000 0.1280
H227 H Uiso 0.05790 -0.15620 -0.44330 1.000 0.1280
H228 H Uiso 0.10670 -0.17500 -0.41400 1.000 0.1280
H229 H Uiso 0.14080 0.07920 -0.28340 1.000 0.0640
H230 H Uiso 0.12080 0.01530 -0.30630 1.000 0.0640
H231 H Uiso 0.11950 0.02480 -0.09930 1.000 0.0560
H232 H Uiso 0.18190 0.09070 -0.16080 1.000 0.0640
H233 H Uiso 0.04480 0.05580 -0.33730 1.000 0.0630
H234 H Uiso 0.01440 0.02750 -0.32270 1.000 0.0630
H235 H Uiso -0.00740 -0.04570 -0.39770 1.000 0.0780
H236 H Uiso 0.02280 -0.01710 -0.41240 1.000 0.0780
H237 H Uiso -0.05000 0.04160 -0.43380 1.000 0.1350
H238 H Uiso -0.05260 0.00920 -0.48770 1.000 0.1350
H239 H Uiso -0.02180 0.06470 -0.45420 1.000 0.1350
H240 H Uiso 0.04200 -0.06030 -0.23730 1.000 0.0700
H241 H Uiso 0.04110 -0.02390 -0.18830 1.000 0.0700
H242 H Uiso 0.15040 -0.20810 -0.02700 1.000 0.0650
H243 H Uiso 0.12010 -0.13220 -0.00850 1.000 0.0670
H244 H Uiso 0.07970 -0.06120 -0.08250 1.000 0.0640
H245 H Uiso 0.07700 -0.21020 -0.27260 1.000 0.1640
H246 H Uiso 0.05850 -0.21400 -0.23430 1.000 0.1640
H247 H Uiso 0.03400 -0.13880 -0.32400 1.000 0.2260
H248 H Uiso 0.01440 -0.14650 -0.28740 1.000 0.2260
H249 H Uiso -0.00110 -0.22300 -0.38420 1.000 0.1940
H250 H Uiso -0.03450 -0.21000 -0.37000 1.000 0.1940
H251 H Uiso 0.00410 -0.25600 -0.32850 1.000 0.1940
H252 H Uiso 0.13440 -0.23780 -0.16620 1.000 0.0720
H253 H Uiso 0.15840 -0.26110 -0.09670 1.000 0.0720
H254 H Uiso 0.18430 0.13900 -0.06980 1.000 0.0620
H255 H Uiso 0.17890 0.09010 -0.03340 1.000 0.0620
H256 H Uiso 0.24790 0.14170 -0.05460 1.000 0.0610
H257 H Uiso 0.30450 0.16340 -0.05270 1.000 0.0660
H258 H Uiso 0.36980 0.14250 -0.03510 1.000 0.0770
H259 H Uiso 0.40110 0.05160 0.00110 1.000 0.0810
H260 H Uiso 0.36880 -0.01710 0.02030 1.000 0.0720
H410 H Uiso 0.52040 0.32680 0.38680 0.620(14) 0.0870
H411 H Uiso 0.49100 0.31960 0.31300 0.620(14) 0.0870
H412 H Uiso 0.54040 0.26140 0.32190 0.620(14) 0.1290
H413 H Uiso 0.56790 0.25650 0.39600 0.620(14) 0.1290
H414 H Uiso 0.55930 0.35460 0.32830 0.620(14) 0.1420
H415 H Uiso 0.60380 0.32350 0.38410 0.620(14) 0.1420
H416 H Uiso 0.57620 0.36040 0.39830 0.620(14) 0.1420
H205 H Uiso 0.26380 -0.14030 0.10600 1.000 0.0720
H206 H Uiso 0.30340 -0.16050 0.07570 1.000 0.0620
H207 H Uiso 0.31710 -0.10700 0.05360 1.000 0.0620
H208 H Uiso 0.29230 -0.11230 -0.05110 1.000 0.0500
H209 H Uiso 0.22220 -0.19280 -0.01000 1.000 0.0530
H110 H Uiso 0.54810 0.28680 0.40670 0.380(14) 0.0870
H111 H Uiso 0.53670 0.24750 0.35050 0.380(14) 0.0870
H112 H Uiso 0.50140 0.35770 0.33410 0.380(14) 0.1290
H113 H Uiso 0.49560 0.31870 0.28100 0.380(14) 0.1290
H114 H Uiso 0.54960 0.37720 0.30840 0.380(14) 0.1420
H115 H Uiso 0.57530 0.32020 0.34790 0.380(14) 0.1420
H116 H Uiso 0.57140 0.37430 0.38080 0.380(14) 0.1420
H333 H Uiso 0.45060 0.13920 0.54840 0.496(15) 0.1390
H334 H Uiso 0.42380 0.08190 0.51010 0.496(15) 0.1390
H335 H Uiso 0.36170 0.15280 0.45410 0.496(15) 0.1740
H336 H Uiso 0.37520 0.11870 0.51470 0.496(15) 0.1740
H337 H Uiso 0.41430 0.22310 0.52740 0.496(15) 0.1730
H338 H Uiso 0.40920 0.19260 0.57490 0.496(15) 0.1730
H339 H Uiso 0.36750 0.22130 0.51220 0.496(15) 0.1730
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Re1 O101 85.56(18) . . . yes
O8 Re1 O106 83.64(18) . . . yes
O8 Re1 O107 176.7(2) . . . yes
O8 Re1 N101 86.5(2) . . . yes
O8 Re1 N102 89.5(2) . . . yes
O101 Re1 O106 168.99(19) . . . yes
O101 Re1 O107 97.0(2) . . . yes
O101 Re1 N101 90.8(3) . . . yes
O101 Re1 N102 87.6(3) . . . yes
O106 Re1 O107 93.9(2) . . . yes
O106 Re1 N101 90.7(3) . . . yes
O106 Re1 N102 90.2(3) . . . yes
O107 Re1 N101 91.4(3) . . . yes
O107 Re1 N102 92.7(3) . . . yes
N101 Re1 N102 175.7(3) . . . yes
O8 Re2 O201 84.6(2) . . . yes
O8 Re2 O206 85.1(2) . . . yes
O8 Re2 O207 179.1(2) . . . yes
O8 Re2 N201 88.62(19) . . . yes
O8 Re2 N202 87.7(2) . . . yes
O201 Re2 O206 169.73(18) . . . yes
O201 Re2 O207 94.6(2) . . . yes
O201 Re2 N201 90.8(3) . . . yes
O201 Re2 N202 89.4(3) . . . yes
O206 Re2 O207 95.6(2) . . . yes
O206 Re2 N201 89.0(3) . . . yes
O206 Re2 N202 90.1(3) . . . yes
O207 Re2 N201 91.9(2) . . . yes
O207 Re2 N202 91.8(2) . . . yes
N201 Re2 N202 176.3(2) . . . yes
Re1 O8 Re2 177.3(3) . . . yes
Re1 O101 C101 128.0(5) . . . yes
C110 O102 C415 114.8(9) . . . yes
C110 O102 C115 111.5(12) . . . yes
C120 O103 C125 115.2(6) . . . yes
C130 O104 C135 114.0(8) . . . yes
C140 O105 C145 112.0(6) . . . yes
Re1 O106 C156 126.4(5) . . . yes
Re2 O201 C201 127.5(5) . . . yes
C210 O202 C215 111.2(5) . . . yes
C220 O203 C225 111.1(8) . . . yes
C230 O204 C235 110.6(5) . . . yes
C240 O205 C245 113.0(10) . . . yes
Re2 O206 C256 127.7(6) . . . yes
Re1 N101 C107 123.1(7) . . . yes
Re1 N101 C108 116.5(6) . . . yes
C107 N101 C108 120.2(9) . . . yes
Re1 N102 C149 117.2(6) . . . yes
Re1 N102 C150 123.5(7) . . . yes
C149 N102 C150 119.2(9) . . . yes
Re2 N201 C207 121.8(7) . . . yes
Re2 N201 C208 118.0(5) . . . yes
C207 N201 C208 120.1(7) . . . yes
Re2 N202 C249 115.9(5) . . . yes
Re2 N202 C250 123.4(7) . . . yes
C249 N202 C250 120.4(7) . . . yes
O101 C101 C102 120.5(9) . . . yes
O101 C101 C106 122.2(6) . . . yes
C102 C101 C106 117.3(9) . . . no
C101 C102 C103 122.8(11) . . . no
C102 C103 C104 120.8(10) . . . no
C103 C104 C105 119.7(12) . . . no
C104 C105 C106 121.1(12) . . . no
C101 C106 C105 118.3(8) . . . no
C101 C106 C107 126.5(9) . . . no
C105 C106 C107 115.1(10) . . . no
N101 C107 C106 128.7(11) . . . yes
N101 C108 C113 108.8(6) . . . yes
C110 C109 C114 118.0(7) . . . no
C110 C109 C148 122.4(6) . . . no
C114 C109 C148 119.5(6) . . . no
O102 C110 C109 119.5(6) . . . yes
O102 C110 C111 118.6(6) . . . yes
C109 C110 C111 121.8(6) . . . no
C110 C111 C112 117.1(7) . . . no
C110 C111 C118 123.2(6) . . . no
C112 C111 C118 119.4(7) . . . no
C111 C112 C113 121.6(7) . . . no
C108 C113 C112 121.6(7) . . . no
C108 C113 C114 118.7(6) . . . no
C112 C113 C114 119.4(6) . . . no
C109 C114 C113 121.8(7) . . . no
O102 C115 C116 115(3) . . . yes
C115 C116 C117 110(3) . . . no
C111 C118 C119 110.7(6) . . . no
C118 C119 C120 121.4(7) . . . no
C120 C119 C124 117.4(9) . . . no
C118 C119 C124 121.0(8) . . . no
O103 C120 C121 118.0(6) . . . yes
O103 C120 C119 118.9(8) . . . yes
C119 C120 C121 122.9(7) . . . no
C120 C121 C128 121.4(8) . . . no
C120 C121 C122 116.5(7) . . . no
C122 C121 C128 121.9(9) . . . no
C121 C122 C123 122.4(9) . . . no
C122 C123 C124 119.8(9) . . . no
C119 C124 C123 120.7(8) . . . no
O103 C125 C126 109.9(11) . . . yes
C125 C126 C127 106.9(12) . . . no
C121 C128 C129 111.0(8) . . . no
C128 C129 C130 122.8(7) . . . no
C130 C129 C134 116.7(7) . . . no
C128 C129 C134 120.4(7) . . . no
O104 C130 C131 120.0(7) . . . yes
O104 C130 C129 118.0(8) . . . yes
C129 C130 C131 122.0(7) . . . no
C130 C131 C138 123.1(7) . . . no
C130 C131 C132 118.7(7) . . . no
C132 C131 C138 117.9(7) . . . no
C131 C132 C133 119.9(7) . . . no
C134 C133 C149 119.6(7) . . . no
C132 C133 C134 119.5(6) . . . no
C132 C133 C149 120.8(7) . . . no
C129 C134 C133 122.7(7) . . . no
O104 C135 C336 107.2(14) . . . yes
O104 C135 C136 123.0(16) . . . yes
C135 C136 C137 111(2) . . . no
C131 C138 C139 111.6(6) . . . no
C138 C139 C140 121.0(7) . . . no
C140 C139 C144 116.9(8) . . . no
C138 C139 C144 122.0(7) . . . no
O105 C140 C141 118.7(7) . . . yes
O105 C140 C139 118.8(7) . . . yes
C139 C140 C141 122.5(7) . . . no
C140 C141 C148 120.2(7) . . . no
C140 C141 C142 117.1(7) . . . no
C142 C141 C148 122.4(8) . . . no
C141 C142 C143 121.9(8) . . . no
C142 C143 C144 119.9(8) . . . no
C139 C144 C143 121.7(8) . . . no
O105 C145 C146 109.2(7) . . . yes
C145 C146 C147 109.9(8) . . . no
C109 C148 C141 110.8(7) . . . no
N102 C149 C133 106.8(7) . . . yes
N102 C150 C151 126.8(11) . . . yes
C150 C151 C156 126.4(8) . . . no
C152 C151 C156 117.8(8) . . . no
C150 C151 C152 115.7(9) . . . no
C151 C152 C153 121.7(11) . . . no
C152 C153 C154 120.5(12) . . . no
C153 C154 C155 119.5(9) . . . no
C154 C155 C156 122.4(11) . . . no
C151 C156 C155 118.2(9) . . . no
O106 C156 C151 124.1(6) . . . yes
O106 C156 C155 117.7(9) . . . yes
O201 C201 C206 122.2(8) . . . yes
O201 C201 C202 119.5(8) . . . yes
C202 C201 C206 118.3(8) . . . no
C201 C202 C203 122.2(10) . . . no
C101 C102 H101 118.60 . . . no
C103 C102 H101 118.60 . . . no
C202 C203 C204 121.8(13) . . . no
C102 C103 H102 119.69 . . . no
C104 C103 H102 119.51 . . . no
C105 C104 H103 120.07 . . . no
C203 C204 C205 118.4(11) . . . no
C103 C104 H103 120.25 . . . no
C104 C105 H104 119.43 . . . no
C106 C105 H104 119.44 . . . no
C204 C205 C206 120.8(9) . . . no
C201 C206 C207 127.0(8) . . . no
C205 C206 C207 114.3(8) . . . no
C201 C206 C205 118.4(9) . . . no
C106 C107 H105 115.63 . . . no
N201 C207 C206 129.0(8) . . . yes
N101 C107 H105 115.64 . . . no
N201 C208 C213 107.6(6) . . . yes
H106 C108 H107 108.40 . . . no
N101 C108 H106 109.92 . . . no
N101 C108 H107 109.79 . . . no
C113 C108 H107 110.02 . . . no
C113 C108 H106 109.88 . . . no
C210 C209 C248 122.7(7) . . . no
C210 C209 C214 117.8(8) . . . no
C214 C209 C248 119.2(8) . . . no
O202 C210 C211 117.9(7) . . . yes
O202 C210 C209 119.7(7) . . . yes
C209 C210 C211 122.4(6) . . . no
C210 C211 C218 123.1(6) . . . no
C210 C211 C212 117.1(7) . . . no
C212 C211 C218 119.6(8) . . . no
C211 C212 C213 121.9(8) . . . no
C111 C112 H108 119.34 . . . no
C113 C112 H108 119.10 . . . no
C208 C213 C212 122.3(7) . . . no
C212 C213 C214 118.7(6) . . . no
C208 C213 C214 118.5(7) . . . no
C113 C114 H109 119.07 . . . no
C109 C114 H109 119.14 . . . no
C209 C214 C213 121.9(7) . . . no
C116 C115 H111 108.40 . . . no
O202 C215 C216 109.3(7) . . . yes
O102 C115 H111 108.37 . . . no
C116 C115 H110 108.50 . . . no
H110 C115 H111 107.39 . . . no
O102 C115 H110 108.44 . . . no
C215 C216 C217 112.2(8) . . . no
C115 C116 H113 109.72 . . . no
C117 C116 H112 109.65 . . . no
C117 C116 H113 109.71 . . . no
H112 C116 H113 108.18 . . . no
C115 C116 H112 109.59 . . . no
C116 C117 H114 109.26 . . . no
C116 C117 H116 109.31 . . . no
H114 C117 H115 109.61 . . . no
H114 C117 H116 109.39 . . . no
H115 C117 H116 109.73 . . . no
C116 C117 H115 109.53 . . . no
H117 C118 H118 108.03 . . . no
C111 C118 H118 109.60 . . . no
C119 C118 H118 109.45 . . . no
C111 C118 H117 109.51 . . . no
C211 C218 C219 114.2(8) . . . no
C119 C118 H117 109.47 . . . no
C220 C219 C224 118.4(7) . . . no
C218 C219 C224 121.2(9) . . . no
C218 C219 C220 120.4(9) . . . no
C219 C220 C221 121.3(9) . . . no
O203 C220 C219 120.0(6) . . . yes
O203 C220 C221 118.8(9) . . . yes
C222 C221 C228 121.4(8) . . . no
C220 C221 C228 119.9(9) . . . no
C220 C221 C222 118.0(9) . . . no
C123 C122 H119 118.73 . . . no
C121 C122 H119 118.85 . . . no
C221 C222 C223 121.4(8) . . . no
C124 C123 H120 120.06 . . . no
C222 C223 C224 119.9(9) . . . no
C122 C123 H120 120.15 . . . no
C123 C124 H121 119.72 . . . no
C219 C224 C223 120.8(9) . . . no
C119 C124 H121 119.53 . . . no
C126 C125 H123 109.61 . . . no
C126 C125 H122 109.52 . . . no
O203 C225 C226 108.4(10) . . . yes
O103 C125 H123 109.73 . . . no
H122 C125 H123 108.32 . . . no
O103 C125 H122 109.71 . . . no
H124 C126 H125 108.58 . . . no
C225 C226 C227 109.3(10) . . . no
C125 C126 H124 110.47 . . . no
C127 C126 H124 110.39 . . . no
C127 C126 H125 110.27 . . . no
C125 C126 H125 110.26 . . . no
H127 C127 H128 109.73 . . . no
C126 C127 H126 109.31 . . . no
C126 C127 H128 109.51 . . . no
H126 C127 H127 109.45 . . . no
C126 C127 H127 109.52 . . . no
H126 C127 H128 109.31 . . . no
C121 C128 H130 109.40 . . . no
C221 C228 C229 108.2(6) . . . no
C129 C128 H129 109.42 . . . no
H129 C128 H130 108.06 . . . no
C129 C128 H130 109.39 . . . no
C121 C128 H129 109.48 . . . no
C228 C229 C234 119.4(8) . . . no
C230 C229 C234 116.4(8) . . . no
C228 C229 C230 124.0(6) . . . no
O204 C230 C231 119.0(7) . . . yes
C229 C230 C231 122.8(6) . . . no
O204 C230 C229 118.2(7) . . . yes
C232 C231 C238 120.2(7) . . . no
C230 C231 C232 117.1(8) . . . no
C230 C231 C238 122.5(6) . . . no
C131 C132 H131 119.93 . . . no
C231 C232 C233 121.3(7) . . . no
C133 C132 H131 120.13 . . . no
C232 C233 C249 121.7(7) . . . no
C234 C233 C249 119.0(8) . . . no
C232 C233 C234 119.1(7) . . . no
C129 C134 H132 118.74 . . . no
C229 C234 C233 123.0(9) . . . no
C133 C134 H132 118.57 . . . no
C136 C135 H133 106.58 . . . no
O104 C135 H133 106.56 . . . no
O104 C135 H134 106.68 . . . no
O104 C135 H333 110.32 . . . no
O104 C135 H334 110.27 . . . no
H133 C135 H134 106.43 . . . no
C336 C135 H333 110.28 . . . no
C136 C135 H134 106.63 . . . no
H333 C135 H334 108.50 . . . no
O204 C235 C236 108.5(7) . . . yes
C336 C135 H334 110.29 . . . no
C137 C136 H135 109.42 . . . no
C135 C136 H135 109.43 . . . no
C135 C136 H136 109.46 . . . no
C137 C136 H136 109.64 . . . no
H135 C136 H136 107.85 . . . no
C235 C236 C237 111.8(8) . . . no
C136 C137 H138 109.45 . . . no
C136 C137 H139 109.42 . . . no
H137 C137 H138 109.68 . . . no
H137 C137 H139 109.40 . . . no
H138 C137 H139 109.44 . . . no
C136 C137 H137 109.45 . . . no
C131 C138 H140 109.35 . . . no
C139 C138 H140 109.19 . . . no
C139 C138 H141 109.47 . . . no
H140 C138 H141 107.89 . . . no
C131 C138 H141 109.27 . . . no
C231 C238 C239 111.8(7) . . . no
C238 C239 C244 121.6(7) . . . no
C240 C239 C244 118.0(7) . . . no
C238 C239 C240 120.2(7) . . . no
O205 C240 C241 119.9(8) . . . yes
C239 C240 C241 121.5(8) . . . no
O205 C240 C239 118.5(7) . . . yes
C242 C241 C248 120.6(8) . . . no
C240 C241 C248 120.8(8) . . . no
C240 C241 C242 118.2(8) . . . no
C141 C142 H142 119.01 . . . no
C241 C242 C243 120.7(8) . . . no
C143 C142 H142 119.07 . . . no
C144 C143 H143 120.12 . . . no
C242 C243 C244 120.2(9) . . . no
C142 C143 H143 119.99 . . . no
C239 C244 C243 121.3(9) . . . no
C143 C144 H144 119.08 . . . no
C139 C144 H144 119.18 . . . no
C146 C145 H145 109.80 . . . no
H145 C145 H146 108.36 . . . no
O205 C245 C246 111.3(15) . . . yes
O105 C145 H145 109.82 . . . no
O105 C145 H146 109.82 . . . no
C146 C145 H146 109.79 . . . no
C245 C246 C247 110.2(15) . . . no
H147 C146 H148 108.30 . . . no
C145 C146 H147 109.69 . . . no
C147 C146 H148 109.72 . . . no
C145 C146 H148 109.46 . . . no
C147 C146 H147 109.71 . . . no
H149 C147 H151 109.32 . . . no
C146 C147 H150 109.58 . . . no
C146 C147 H151 109.56 . . . no
H149 C147 H150 109.57 . . . no
C146 C147 H149 109.52 . . . no
H150 C147 H151 109.29 . . . no
C109 C148 H152 109.40 . . . no
C209 C248 C241 109.6(7) . . . no
C141 C148 H152 109.56 . . . no
C141 C148 H153 109.52 . . . no
C109 C148 H153 109.46 . . . no
H152 C148 H153 108.01 . . . no
N102 C149 H155 110.23 . . . no
C133 C149 H154 110.40 . . . no
H154 C149 H155 108.58 . . . no
C133 C149 H155 110.42 . . . no
N102 C149 H154 110.37 . . . no
N202 C249 C233 107.9(6) . . . yes
C151 C150 H156 116.67 . . . no
N202 C250 C251 128.1(8) . . . yes
N102 C150 H156 116.51 . . . no
C250 C251 C252 114.9(8) . . . no
C250 C251 C256 126.8(9) . . . no
C252 C251 C256 118.2(9) . . . no
C151 C152 H157 119.23 . . . no
C153 C152 H157 119.07 . . . no
C251 C252 C253 121.3(9) . . . no
C152 C153 H158 119.79 . . . no
C252 C253 C254 119.1(11) . . . no
C154 C153 H158 119.76 . . . no
C155 C154 H159 120.06 . . . no
C253 C254 C255 120.8(12) . . . no
C153 C154 H159 120.46 . . . no
C254 C255 C256 122.2(9) . . . no
C156 C155 H160 118.81 . . . no
C154 C155 H160 118.82 . . . no
C251 C256 C255 118.3(9) . . . no
O206 C256 C251 123.2(10) . . . yes
O206 C256 C255 118.4(7) . . . yes
C203 C202 H201 118.96 . . . no
C201 C202 H201 118.81 . . . no
C202 C203 H202 119.10 . . . no
C204 C203 H202 119.13 . . . no
C205 C204 H203 120.94 . . . no
C203 C204 H203 120.62 . . . no
C206 C205 H204 119.60 . . . no
C204 C205 H204 119.61 . . . no
N201 C207 H205 115.41 . . . no
C206 C207 H205 115.60 . . . no
N201 C208 H207 110.21 . . . no
H206 C208 H207 108.66 . . . no
C213 C208 H206 110.11 . . . no
N201 C208 H206 110.11 . . . no
C213 C208 H207 110.11 . . . no
C213 C212 H208 118.94 . . . no
C211 C212 H208 119.15 . . . no
C213 C214 H209 118.87 . . . no
C209 C214 H209 119.23 . . . no
C216 C215 H211 109.95 . . . no
O202 C215 H210 109.62 . . . no
H210 C215 H211 108.41 . . . no
O202 C215 H211 109.77 . . . no
C216 C215 H210 109.80 . . . no
H212 C216 H213 107.76 . . . no
C217 C216 H213 109.22 . . . no
C215 C216 H212 109.12 . . . no
C215 C216 H213 109.22 . . . no
C217 C216 H212 109.23 . . . no
C216 C217 H214 109.59 . . . no
C216 C217 H216 109.50 . . . no
H214 C217 H215 109.51 . . . no
C216 C217 H215 109.42 . . . no
H215 C217 H216 109.26 . . . no
H214 C217 H216 109.55 . . . no
C211 C218 H218 108.64 . . . no
C219 C218 H218 108.58 . . . no
H217 C218 H218 107.81 . . . no
C211 C218 H217 108.77 . . . no
C219 C218 H217 108.70 . . . no
C221 C222 H219 119.38 . . . no
C223 C222 H219 119.20 . . . no
C222 C223 H220 120.02 . . . no
C224 C223 H220 120.03 . . . no
C223 C224 H221 119.66 . . . no
C219 C224 H221 119.54 . . . no
O203 C225 H223 110.04 . . . no
O203 C225 H222 110.03 . . . no
H222 C225 H223 108.38 . . . no
C226 C225 H223 110.02 . . . no
C226 C225 H222 109.98 . . . no
C227 C226 H224 109.90 . . . no
C227 C226 H225 109.86 . . . no
C225 C226 H224 109.80 . . . no
C225 C226 H225 109.73 . . . no
H224 C226 H225 108.19 . . . no
C226 C227 H226 109.55 . . . no
H226 C227 H228 109.54 . . . no
H227 C227 H228 109.39 . . . no
H226 C227 H227 109.36 . . . no
C226 C227 H227 109.57 . . . no
C226 C227 H228 109.42 . . . no
H229 C228 H230 108.51 . . . no
C221 C228 H230 110.07 . . . no
C221 C228 H229 110.03 . . . no
C229 C228 H230 109.90 . . . no
C229 C228 H229 110.11 . . . no
C233 C232 H231 119.30 . . . no
C231 C232 H231 119.41 . . . no
C233 C234 H232 118.57 . . . no
C229 C234 H232 118.40 . . . no
C236 C235 H234 109.94 . . . no
C236 C235 H233 109.92 . . . no
O204 C235 H233 110.02 . . . no
O204 C235 H234 110.06 . . . no
H233 C235 H234 108.38 . . . no
C237 C236 H235 109.31 . . . no
C237 C236 H236 109.24 . . . no
C235 C236 H235 109.25 . . . no
C135 C336 C337 111(3) . . . no
H235 C236 H236 107.99 . . . no
C235 C236 H236 109.20 . . . no
H238 C237 H239 109.43 . . . no
H237 C237 H239 109.64 . . . no
C236 C237 H238 109.43 . . . no
C236 C237 H239 109.54 . . . no
C236 C237 H237 109.43 . . . no
H237 C237 H238 109.35 . . . no
H240 C238 H241 108.07 . . . no
C231 C238 H240 109.20 . . . no
C239 C238 H240 109.35 . . . no
C239 C238 H241 109.14 . . . no
C231 C238 H241 109.19 . . . no
C243 C242 H242 119.68 . . . no
C241 C242 H242 119.63 . . . no
C244 C243 H243 119.91 . . . no
C242 C243 H243 119.93 . . . no
C239 C244 H244 119.36 . . . no
C243 C244 H244 119.32 . . . no
H245 C245 H246 108.01 . . . no
O205 C245 H246 109.33 . . . no
C246 C245 H245 109.31 . . . no
O205 C245 H245 109.48 . . . no
C246 C245 H246 109.30 . . . no
C245 C246 H248 109.63 . . . no
C247 C246 H247 109.70 . . . no
H247 C246 H248 108.02 . . . no
C247 C246 H248 109.61 . . . no
C245 C246 H247 109.62 . . . no
C246 C247 H251 109.36 . . . no
C246 C247 H250 109.42 . . . no
C246 C247 H249 109.47 . . . no
H250 C247 H251 109.52 . . . no
H249 C247 H250 109.56 . . . no
H249 C247 H251 109.48 . . . no
C241 C248 H252 109.63 . . . no
C209 C248 H252 109.72 . . . no
C209 C248 H253 109.91 . . . no
C241 C248 H253 109.76 . . . no
H252 C248 H253 108.20 . . . no
N202 C249 H254 109.92 . . . no
H254 C249 H255 108.58 . . . no
C233 C249 H255 110.20 . . . no
N202 C249 H255 110.22 . . . no
C233 C249 H254 110.06 . . . no
N202 C250 H256 116.02 . . . no
C251 C250 H256 115.92 . . . no
C251 C252 H257 119.51 . . . no
C253 C252 H257 119.22 . . . no
C252 C253 H258 120.41 . . . no
C254 C253 H258 120.51 . . . no
C253 C254 H259 119.67 . . . no
C255 C254 H259 119.52 . . . no
C256 C255 H260 118.85 . . . no
C254 C255 H260 118.90 . . . no
O102 C415 C416 116.5(15) . . . yes
C415 C416 C417 109.3(17) . . . no
C135 C336 H335 109.34 . . . no
C135 C336 H336 109.58 . . . no
C337 C336 H335 109.34 . . . no
C337 C336 H336 109.39 . . . no
H335 C336 H336 108.03 . . . no
C336 C337 H337 109.35 . . . no
C336 C337 H338 109.40 . . . no
C336 C337 H339 109.51 . . . no
H337 C337 H338 109.35 . . . no
H337 C337 H339 109.47 . . . no
H338 C337 H339 109.75 . . . no
C416 C415 H411 108.10 . . . no
H410 C415 H411 107.37 . . . no
O102 C415 H411 108.26 . . . no
C416 C415 H410 108.10 . . . no
O102 C415 H410 108.20 . . . no
C415 C416 H412 109.84 . . . no
C415 C416 H413 109.78 . . . no
H412 C416 H413 108.20 . . . no
C417 C416 H412 109.96 . . . no
C417 C416 H413 109.79 . . . no
C416 C417 H416 109.64 . . . no
H414 C417 H415 109.47 . . . no
H414 C417 H416 109.43 . . . no
H415 C417 H416 109.36 . . . no
C416 C417 H414 109.48 . . . no
C416 C417 H415 109.44 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O8 1.919(4) . . yes
Re1 O101 2.048(5) . . yes
Re1 O106 2.056(5) . . yes
Re1 O107 1.695(4) . . yes
Re1 N101 2.087(9) . . yes
Re1 N102 2.105(9) . . yes
Re2 O8 1.926(4) . . yes
Re2 O201 2.048(7) . . yes
Re2 O206 2.051(7) . . yes
Re2 O207 1.703(4) . . yes
Re2 N201 2.091(6) . . yes
Re2 N202 2.112(7) . . yes
O101 C101 1.334(11) . . yes
O102 C110 1.398(8) . . yes
O102 C415 1.44(2) . . yes
O102 C115 1.47(4) . . yes
O103 C120 1.389(9) . . yes
O103 C125 1.461(12) . . yes
O104 C130 1.386(9) . . yes
O104 C135 1.418(15) . . yes
O105 C140 1.387(9) . . yes
O105 C145 1.439(8) . . yes
O106 C156 1.329(11) . . yes
O201 C201 1.336(10) . . yes
O202 C210 1.406(8) . . yes
O202 C215 1.439(10) . . yes
O203 C220 1.377(11) . . yes
O203 C225 1.455(11) . . yes
O204 C230 1.407(8) . . yes
O204 C235 1.431(10) . . yes
O205 C240 1.384(10) . . yes
O205 C245 1.481(17) . . yes
O206 C256 1.334(11) . . yes
N101 C107 1.277(13) . . yes
N101 C108 1.504(10) . . yes
N102 C149 1.495(10) . . yes
N102 C150 1.294(13) . . yes
N201 C207 1.297(13) . . yes
N201 C208 1.503(11) . . yes
N202 C249 1.516(12) . . yes
N202 C250 1.286(15) . . yes
C101 C102 1.398(11) . . no
C101 C106 1.418(13) . . no
C102 C103 1.341(17) . . no
C103 C104 1.36(2) . . no
C104 C105 1.371(17) . . no
C105 C106 1.415(16) . . no
C106 C107 1.439(12) . . no
C108 C113 1.526(9) . . no
C109 C110 1.388(10) . . no
C109 C114 1.387(9) . . no
C109 C148 1.519(10) . . no
C110 C111 1.408(11) . . no
C111 C112 1.404(9) . . no
C111 C118 1.514(11) . . no
C112 C113 1.373(11) . . no
C113 C114 1.378(10) . . no
C115 C116 1.44(4) . . no
C116 C117 1.46(6) . . no
C118 C119 1.511(14) . . no
C119 C124 1.403(13) . . no
C119 C120 1.398(10) . . no
C120 C121 1.391(13) . . no
C121 C122 1.398(12) . . no
C121 C128 1.494(12) . . no
C122 C123 1.364(12) . . no
C123 C124 1.382(17) . . no
C125 C126 1.384(19) . . no
C126 C127 1.644(18) . . no
C128 C129 1.515(12) . . no
C129 C130 1.409(11) . . no
C129 C134 1.393(10) . . no
C130 C131 1.381(12) . . no
C131 C138 1.520(12) . . no
C131 C132 1.414(10) . . no
C132 C133 1.388(11) . . no
C133 C149 1.525(10) . . no
C133 C134 1.372(10) . . no
C135 C336 1.44(4) . . no
C135 C136 1.43(3) . . no
C136 C137 1.45(5) . . no
C138 C139 1.511(13) . . no
C139 C140 1.409(11) . . no
C139 C144 1.396(11) . . no
C140 C141 1.390(12) . . no
C141 C142 1.393(11) . . no
C141 C148 1.514(11) . . no
C142 C143 1.370(13) . . no
C143 C144 1.364(12) . . no
C145 C146 1.496(13) . . no
C146 C147 1.540(12) . . no
C150 C151 1.449(12) . . no
C151 C152 1.397(15) . . no
C151 C156 1.405(13) . . no
C152 C153 1.372(14) . . no
C153 C154 1.35(2) . . no
C154 C155 1.364(19) . . no
C155 C156 1.395(11) . . no
C201 C206 1.402(12) . . no
C201 C202 1.374(16) . . no
C202 C203 1.350(17) . . no
C102 H101 0.9503 . . no
C203 C204 1.369(16) . . no
C103 H102 0.9507 . . no
C204 C205 1.374(19) . . no
C104 H103 0.9521 . . no
C105 H104 0.9518 . . no
C205 C206 1.432(14) . . no
C206 C207 1.422(15) . . no
C107 H105 0.9508 . . no
C108 H107 0.9919 . . no
C208 C213 1.512(9) . . no
C108 H106 0.9906 . . no
C209 C210 1.376(12) . . no
C209 C214 1.391(9) . . no
C209 C248 1.518(15) . . no
C210 C211 1.396(12) . . no
C211 C218 1.518(14) . . no
C211 C212 1.400(9) . . no
C112 H108 0.9514 . . no
C212 C213 1.376(11) . . no
C213 C214 1.377(12) . . no
C114 H109 0.9501 . . no
C115 H111 0.9895 . . no
C115 H110 0.9890 . . no
C215 C216 1.498(11) . . no
C116 H113 0.9888 . . no
C116 H112 0.9908 . . no
C216 C217 1.531(15) . . no
C117 H115 0.9799 . . no
C117 H116 0.9812 . . no
C117 H114 0.9800 . . no
C118 H117 0.9900 . . no
C118 H118 0.9909 . . no
C218 C219 1.516(10) . . no
C219 C220 1.400(14) . . no
C219 C224 1.392(14) . . no
C220 C221 1.397(12) . . no
C221 C222 1.386(14) . . no
C221 C228 1.512(16) . . no
C222 C223 1.379(14) . . no
C122 H119 0.9508 . . no
C223 C224 1.373(13) . . no
C123 H120 0.9495 . . no
C124 H121 0.9506 . . no
C125 H122 0.9877 . . no
C225 C226 1.453(16) . . no
C125 H123 0.9885 . . no
C226 C227 1.568(13) . . no
C126 H124 0.9884 . . no
C126 H125 0.9892 . . no
C127 H127 0.9783 . . no
C127 H128 0.9800 . . no
C127 H126 0.9828 . . no
C128 H130 0.9904 . . no
C128 H129 0.9924 . . no
C228 C229 1.511(14) . . no
C229 C234 1.389(9) . . no
C229 C230 1.404(12) . . no
C230 C231 1.409(11) . . no
C231 C232 1.406(9) . . no
C231 C238 1.514(13) . . no
C132 H131 0.9508 . . no
C232 C233 1.387(12) . . no
C233 C249 1.517(9) . . no
C233 C234 1.380(13) . . no
C134 H132 0.9498 . . no
C235 C236 1.508(10) . . no
C135 H334 0.9911 . . no
C135 H133 0.9894 . . no
C135 H333 0.9904 . . no
C135 H134 0.9890 . . no
C136 H135 0.9914 . . no
C136 H136 0.9914 . . no
C236 C237 1.516(13) . . no
C137 H138 0.9796 . . no
C137 H137 0.9778 . . no
C137 H139 0.9802 . . no
C138 H140 0.9921 . . no
C238 C239 1.526(11) . . no
C138 H141 0.9905 . . no
C239 C244 1.390(12) . . no
C239 C240 1.408(12) . . no
C240 C241 1.402(12) . . no
C241 C248 1.518(15) . . no
C241 C242 1.387(14) . . no
C242 C243 1.398(16) . . no
C142 H142 0.9523 . . no
C143 H143 0.9516 . . no
C243 C244 1.369(13) . . no
C144 H144 0.9513 . . no
C245 C246 1.23(3) . . no
C145 H145 0.9901 . . no
C145 H146 0.9893 . . no
C246 C247 1.66(2) . . no
C146 H147 0.9898 . . no
C146 H148 0.9920 . . no
C147 H150 0.9797 . . no
C147 H151 0.9803 . . no
C147 H149 0.9801 . . no
C148 H152 0.9917 . . no
C148 H153 0.9912 . . no
C149 H155 0.9893 . . no
C149 H154 0.9883 . . no
C250 C251 1.427(15) . . no
C150 H156 0.9486 . . no
C251 C256 1.412(12) . . no
C251 C252 1.408(14) . . no
C252 C253 1.382(18) . . no
C152 H157 0.9534 . . no
C253 C254 1.369(16) . . no
C153 H158 0.9519 . . no
C154 H159 0.9511 . . no
C254 C255 1.355(17) . . no
C255 C256 1.383(18) . . no
C155 H160 0.9491 . . no
C202 H201 0.9501 . . no
C203 H202 0.9504 . . no
C204 H203 0.9488 . . no
C205 H204 0.9508 . . no
C207 H205 0.9504 . . no
C208 H206 0.9901 . . no
C208 H207 0.9892 . . no
C212 H208 0.9479 . . no
C214 H209 0.9482 . . no
C215 H210 0.9896 . . no
C215 H211 0.9898 . . no
C216 H212 0.9903 . . no
C216 H213 0.9896 . . no
C217 H216 0.9797 . . no
C217 H215 0.9808 . . no
C217 H214 0.9790 . . no
C218 H218 0.9902 . . no
C218 H217 0.9893 . . no
C222 H219 0.9502 . . no
C223 H220 0.9492 . . no
C224 H221 0.9521 . . no
C225 H223 0.9895 . . no
C225 H222 0.9913 . . no
C226 H225 0.9897 . . no
C226 H224 0.9913 . . no
C227 H226 0.9786 . . no
C227 H228 0.9784 . . no
C227 H227 0.9786 . . no
C228 H230 0.9896 . . no
C228 H229 0.9891 . . no
C232 H231 0.9506 . . no
C234 H232 0.9525 . . no
C235 H234 0.9904 . . no
C235 H233 0.9906 . . no
C336 C337 1.41(4) . . no
C236 H236 0.9918 . . no
C236 H235 0.9913 . . no
C237 H238 0.9814 . . no
C237 H237 0.9814 . . no
C237 H239 0.9793 . . no
C238 H241 0.9919 . . no
C238 H240 0.9885 . . no
C242 H242 0.9483 . . no
C243 H243 0.9478 . . no
C244 H244 0.9475 . . no
C245 H246 0.9906 . . no
C245 H245 0.9899 . . no
C246 H247 0.9905 . . no
C246 H248 0.9913 . . no
C247 H249 0.9814 . . no
C247 H250 0.9788 . . no
C247 H251 0.9803 . . no
C248 H253 0.9896 . . no
C248 H252 0.9907 . . no
C249 H254 0.9914 . . no
C249 H255 0.9864 . . no
C250 H256 0.9499 . . no
C252 H257 0.9512 . . no
C253 H258 0.9498 . . no
C254 H259 0.9508 . . no
C255 H260 0.9500 . . no
C415 C416 1.43(4) . . no
C416 C417 1.47(3) . . no
C336 H336 0.9890 . . no
C336 H335 0.9911 . . no
C337 H338 0.9776 . . no
C337 H339 0.9782 . . no
C337 H337 0.9799 . . no
C415 H410 0.9892 . . no
C415 H411 0.9903 . . no
C416 H413 0.9910 . . no
C416 H412 0.9895 . . no
C417 H415 0.9811 . . no
C417 H416 0.9786 . . no
C417 H414 0.9798 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C108 H106 O106 0.9906 2.3650 2.959(12) 117.74 . yes
C118 H117 O102 0.9900 2.4702 2.912(10) 106.63 . yes
C128 H130 O104 0.9904 2.4267 2.883(12) 107.46 . yes
C138 H140 O104 0.9921 2.4797 2.915(12) 106.06 . yes
C146 H147 O104 0.9898 2.5271 3.328(14) 137.82 . yes
C148 H153 O102 0.9912 2.4383 2.896(9) 107.56 . yes
C149 H154 O101 0.9883 2.3446 2.914(12) 115.83 . yes
C208 H207 O206 0.9892 2.3907 2.946(9) 114.85 . yes
C218 H218 O202 0.9902 2.4273 2.890(13) 107.93 . yes
C228 H230 O204 0.9896 2.4797 2.921(13) 106.62 . yes
C238 H240 O204 0.9885 2.4468 2.912(11) 108.29 . yes
C248 H252 O202 0.9907 2.4566 2.905(13) 106.99 . yes
C249 H255 O201 0.9864 2.3362 2.928(8) 117.72 . yes
