#------------------------------------------------------------------------------
#$Date: 2021-06-05 19:31:44 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265895 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/82/7128248.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_7128248
loop_
_publ_author_name
'Ghosh, Rajib'
'Ghosh, Tamal Kanti'
'Ghosh, Pradyut'
_publ_section_title
;
 Superiority of a polymeric scavenger over its hexapodal monomer towards
 efficient ReO₄⁻ removal in water.
;
_journal_issue                   45
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5578
_journal_page_last               5581
_journal_paper_doi               10.1039/d1cc01890f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C42 H54 N12 O27 Re6'
_chemical_formula_weight         2276.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.778(5)
_cell_angle_beta                 95.203(5)
_cell_angle_gamma                106.280(5)
_cell_formula_units_Z            2
_cell_length_a                   12.5252(19)
_cell_length_b                   13.3924(19)
_cell_length_c                   19.020(3)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.29
_cell_volume                     3047.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33267
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    11.960
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4417
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         9.377
_refine_diff_density_min         -3.578
_refine_diff_density_rms         0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12832
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+140.9128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9539
_reflns_number_total             12832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01890f2.cif
_cod_data_source_block           '[HIm-Re]'
_cod_depositor_comments          'Adding full bibliography for 7128248.cif.'
_cod_original_cell_volume        3047.3(8)
_cod_database_code               7128248
_shelx_shelxl_version_number     2016/6
_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re01 Re 0.39869(5) 0.90814(5) 0.61013(3) 0.01811(16) Uani 1 1 d . . . . .
Re02 Re 0.10784(6) 0.59023(5) 0.91516(4) 0.02102(17) Uani 1 1 d . . . . .
Re03 Re 0.03185(6) 0.30465(5) 0.50686(4) 0.01929(16) Uani 1 1 d . . . . .
Re04 Re 0.45160(6) 0.15491(5) 0.98072(4) 0.02078(17) Uani 1 1 d . . . . .
Re05 Re 0.86035(6) 0.93435(5) 0.82207(4) 0.02368(17) Uani 1 1 d . . . . .
Re06 Re 0.32892(7) 0.32428(6) 0.68580(4) 0.02791(19) Uani 1 1 d . . . . .
O22 O 0.3656(10) 0.8182(9) 0.5411(7) 0.026(3) Uani 1 1 d . . . . .
N008 N 0.6387(11) 0.3645(11) 0.5464(7) 0.019(3) Uani 1 1 d . . . . .
O009 O 0.0019(11) 0.3284(10) 0.7500(7) 0.032(3) Uani 1 1 d G . . . .
H00A H 0.063658 0.319767 0.737077 0.048 Uiso 1 1 d G U . . .
H00B H 0.022413 0.388459 0.772977 0.048 Uiso 1 1 d G U . . .
O14 O 0.4809(11) 0.1831(10) 1.0699(6) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.1195(12) 0.4069(9) 0.4686(7) 0.030(3) Uani 1 1 d . . . . .
O20 O 0.5408(10) 0.0900(9) 0.9516(7) 0.027(3) Uani 1 1 d . . . . .
N00D N 0.3848(12) -0.0258(12) 0.8190(7) 0.024(3) Uani 1 1 d . . . . .
N00E N 0.9171(11) 0.5739(10) 0.6926(7) 0.018(3) Uani 1 1 d . . . . .
O4 O 0.0344(11) 0.3317(10) 0.5963(6) 0.029(3) Uani 1 1 d . . . . .
O2 O -0.1024(11) 0.2841(11) 0.4690(7) 0.035(3) Uani 1 1 d . . . . .
O24 O 0.4095(11) 1.0290(10) 0.5796(7) 0.030(3) Uani 1 1 d . . . . .
O7 O 0.0520(10) 0.4835(8) 0.8583(7) 0.024(3) Uani 1 1 d . . . . .
N00J N 0.4678(11) 0.3228(10) 0.4969(7) 0.017(3) Uani 1 1 d . . . . .
O25 O 0.2991(11) 0.8763(10) 0.6680(7) 0.032(3) Uani 1 1 d . . . . .
N00L N 1.0873(10) 0.6012(10) 0.6715(7) 0.016(3) Uani 1 1 d . . . . .
O15 O 0.3149(12) 0.0814(12) 0.9633(8) 0.042(4) Uani 1 1 d . . . . .
N00N N 0.9356(12) 0.0730(11) 0.6256(8) 0.023(3) Uani 1 1 d . . . . .
N00O N 0.7752(12) 0.1026(11) 0.6160(7) 0.019(3) Uani 1 1 d . . . . .
O13 O 0.4740(11) 0.2690(11) 0.9371(8) 0.038(3) Uani 1 1 d . . . . .
O23 O 0.5275(12) 0.9118(10) 0.6548(6) 0.030(3) Uani 1 1 d . . . . .
O1 O 0.0739(12) 0.1954(10) 0.4962(7) 0.036(3) Uani 1 1 d . . . . .
N00S N 0.8135(12) 0.2200(10) 0.9139(7) 0.016(3) Uani 1 1 d . . . . .
N00T N 0.5449(11) 0.0654(11) 0.7875(7) 0.020(3) Uani 1 1 d . . . . .
O10 O 0.9007(10) 1.0614(10) 0.8007(7) 0.028(3) Uani 1 1 d . . . . .
O6 O 0.0153(11) 0.6641(10) 0.9146(7) 0.032(3) Uani 1 1 d . . . . .
N00W N 0.9765(13) 0.2019(14) 0.9468(8) 0.030(4) Uani 1 1 d . . . . .
N00X N 0.7195(11) 0.5314(10) 0.8563(7) 0.016(3) Uani 1 1 d . . . . .
O16 O 0.3274(12) 0.4082(9) 0.6193(7) 0.035(3) Uani 1 1 d . . . . .
O12 O 0.9395(12) 0.9170(12) 0.8963(8) 0.041(4) Uani 1 1 d . . . . .
O8 O 0.2307(11) 0.6650(10) 0.8879(8) 0.037(3) Uani 1 1 d . . . . .
O9 O 0.7225(10) 0.8996(10) 0.8357(7) 0.031(3) Uani 1 1 d . . . . .
C012 C 0.5355(13) 0.3008(14) 0.5478(9) 0.023(4) Uani 1 1 d . . . . .
H012 H 0.514073 0.247648 0.580575 0.027 Uiso 1 1 calc R U . . .
C013 C 0.4915(14) -0.0221(13) 0.8163(8) 0.019(3) Uani 1 1 d . . . . .
H013 H 0.524706 -0.074295 0.832517 0.023 Uiso 1 1 calc R U . . .
C014 C 0.7968(16) 0.1354(13) 0.9565(9) 0.024(4) Uani 1 1 d . . . . .
H014 H 0.727170 0.093388 0.969138 0.029 Uiso 1 1 calc R U . . .
O5 O 0.1356(13) 0.5525(12) 0.9987(8) 0.043(4) Uani 1 1 d . . . . .
C016 C 0.7003(17) 0.2063(16) 0.7535(12) 0.037(3) Uani 1 1 d . . . . .
C017 C 0.6628(12) 0.0960(11) 0.7755(9) 0.016(3) Uani 1 1 d . . . . .
H01A H 0.675320 0.049318 0.738282 0.019 Uiso 1 1 calc R U . . .
H01B H 0.708059 0.088267 0.819408 0.019 Uiso 1 1 calc R U . . .
C018 C 0.7650(12) 0.4152(12) 0.7139(8) 0.015(3) Uani 1 1 d . . . . .
O019 O 0.5768(13) 0.5693(14) 0.7012(8) 0.045(4) Uani 1 1 d G . . . .
H01P H 0.554270 0.618223 0.720405 0.067 Uiso 1 1 d G U . . .
H01T H 0.523727 0.512537 0.705830 0.067 Uiso 1 1 d G U . . .
C01A C 0.7326(13) 0.2870(11) 0.8052(8) 0.013(3) Uani 1 1 d . . . . .
C01B C 0.5293(14) 0.4016(13) 0.4597(9) 0.021(3) Uani 1 1 d . . . . .
H01C H 0.502037 0.432295 0.419779 0.025 Uiso 1 1 calc R U . . .
O18 O 0.3144(13) 0.2027(11) 0.6500(8) 0.042(4) Uani 1 1 d . . . . .
N01D N 0.5670(13) 0.5661(12) 0.8754(8) 0.027(3) Uani 1 1 d . . . . .
O21 O 0.5446(13) 0.7502(12) 0.7534(9) 0.048(4) Uani 1 1 d G . . . .
H21A H 0.588244 0.714275 0.770687 0.072 Uiso 1 1 d G U . . .
H21B H 0.584961 0.814658 0.759358 0.072 Uiso 1 1 d G U . . .
C01F C 0.7940(16) 0.5259(16) 0.6911(12) 0.039(4) Uani 1 1 d . . . . .
H01D H 0.758780 0.527690 0.642561 0.047 Uiso 1 1 calc R U . . .
H01E H 0.762953 0.567661 0.722714 0.047 Uiso 1 1 calc R U . . .
C01G C 0.7468(13) 0.3573(12) 0.5848(9) 0.018(3) Uani 1 1 d . . . . .
H01F H 0.770885 0.302049 0.561232 0.022 Uiso 1 1 calc R U . . .
H01G H 0.805048 0.423998 0.581259 0.022 Uiso 1 1 calc R U . . .
C01H C 0.2952(14) -0.1130(16) 0.8470(11) 0.034(5) Uani 1 1 d D . . . .
H01H H 0.311471 -0.170752 0.869397 0.041 Uiso 1 1 calc R U . . .
C01I C 0.7382(16) 0.3340(17) 0.6611(10) 0.034(3) Uani 1 1 d . . . . .
C01J C 0.7720(15) 0.0297(14) 0.5635(9) 0.024(4) Uani 1 1 d . . . . .
H01J H 0.711403 -0.001709 0.529169 0.028 Uiso 1 1 calc R U . . .
C01K C 0.8989(17) 0.1240(16) 0.9767(10) 0.033(4) Uani 1 1 d . . . . .
H01K H 0.914346 0.071873 1.006034 0.040 Uiso 1 1 calc R U . . .
C01L C 0.6770(13) 0.1428(13) 0.6261(9) 0.019(3) Uani 1 1 d . . . . .
H01I H 0.614787 0.085482 0.640438 0.022 Uiso 1 1 calc R U . . .
H01L H 0.651282 0.168211 0.580809 0.022 Uiso 1 1 calc R U . . .
O19 O 0.4551(13) 0.3636(10) 0.7366(8) 0.043(4) Uani 1 1 d . . . . .
C01N C 0.7074(15) 0.2306(15) 0.6819(9) 0.026(4) Uani 1 1 d . . . . .
C01O C 0.4675(14) 0.1186(14) 0.7687(10) 0.023(4) Uani 1 1 d . . . . .
H01O H 0.481435 0.183666 0.746764 0.028 Uiso 1 1 calc R U . . .
C01P C 0.7650(13) 0.3921(13) 0.7853(8) 0.016(3) Uani 1 1 d . . . . .
C01Q C 0.8743(15) 0.0124(14) 0.5712(9) 0.025(4) Uani 1 1 d . . . . .
H01Q H 0.898307 -0.034555 0.542965 0.030 Uiso 1 1 calc R U . . .
C01R C 0.6363(14) 0.4282(13) 0.4902(8) 0.020(3) Uani 1 1 d . . . . .
H01R H 0.697769 0.480557 0.475556 0.024 Uiso 1 1 calc R U . . .
C01S C 1.1986(15) 0.5848(15) 0.6562(10) 0.032(4) Uani 1 1 d D . . . .
H01S H 1.212680 0.564846 0.610649 0.039 Uiso 1 1 calc R U . . .
C01T C 0.7231(15) 0.2628(13) 0.8822(8) 0.021(3) Uani 1 1 d . . . . .
H01M H 0.725506 0.327308 0.909142 0.026 Uiso 1 1 calc R U . . .
H01N H 0.649877 0.211859 0.886690 0.026 Uiso 1 1 calc R U . . .
C01U C 1.0746(15) 0.6957(13) 0.6901(10) 0.027(4) Uani 1 1 d . . . . .
H01U H 1.130191 0.760919 0.692992 0.032 Uiso 1 1 calc R U . . .
C01V C 0.9920(14) 0.5289(12) 0.6731(9) 0.020(3) Uani 1 1 d . . . . .
H01V H 0.978977 0.456747 0.662235 0.024 Uiso 1 1 calc R U . . .
C01W C 0.3133(16) 0.2461(14) 0.4118(9) 0.030(4) Uani 1 1 d D . . . .
H01W H 0.367414 0.261204 0.378614 0.036 Uiso 1 1 calc R U . . .
H01$ H 0.237046 0.213214 0.396187 0.036 Uiso 1 1 calc R U . . .
C01X C 0.9223(16) 0.2583(14) 0.9090(9) 0.027(4) Uani 1 1 d . . . . .
H01X H 0.955957 0.316537 0.882630 0.032 Uiso 1 1 calc R U . . .
C01Y C 0.9680(16) 0.6777(14) 0.7034(9) 0.026(4) Uani 1 1 d . . . . .
H01Y H 0.933830 0.728489 0.717818 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.8743(14) 0.1293(12) 0.6521(9) 0.021(4) Uani 1 1 d . . . . .
H01Z H 0.898192 0.179615 0.690129 0.026 Uiso 1 1 calc R U . . .
C020 C 1.0563(14) 0.0809(12) 0.6497(11) 0.029(4) Uani 1 1 d D . . . .
H020 H 1.108565 0.144264 0.667346 0.034 Uiso 1 1 calc R U . . .
C1 C 0.1954(16) -0.1032(16) 0.8385(11) 0.041(5) Uani 1 1 d D . . . .
H1A H 0.182230 -0.044348 0.815869 0.049 Uiso 1 1 calc R U . . .
H1B H 0.134920 -0.154898 0.854757 0.049 Uiso 1 1 calc R U . . .
C022 C 0.3693(14) 0.0611(14) 0.7874(10) 0.025(4) Uani 1 1 d . . . . .
H022 H 0.300270 0.077697 0.780016 0.030 Uiso 1 1 calc R U . . .
C023 C 0.3436(14) 0.2705(14) 0.4788(9) 0.029(4) Uani 1 1 d D . . . .
H023 H 0.292043 0.256744 0.513552 0.035 Uiso 1 1 calc R U . . .
C024 C 0.8048(14) 0.4802(12) 0.8397(9) 0.018(3) Uani 1 1 d . . . . .
H02A H 0.832716 0.453359 0.883771 0.022 Uiso 1 1 calc R U . . .
H02B H 0.868617 0.533141 0.822729 0.022 Uiso 1 1 calc R U . . .
C025 C 1.2728(17) 0.6002(18) 0.7108(12) 0.047(6) Uani 1 1 d D . . . .
H64 H 1.255207 0.620101 0.755508 0.057 Uiso 1 1 calc R U . . .
H65 H 1.344571 0.591651 0.705942 0.057 Uiso 1 1 calc R U . . .
O17 O 0.2187(14) 0.3177(14) 0.7371(8) 0.052(4) Uani 1 1 d . . . . .
C027 C 0.4471(16) 0.5544(16) 0.8818(13) 0.047(6) Uani 1 1 d D . . . .
H027 H 0.421552 0.614797 0.880965 0.056 Uiso 1 1 calc R U . . .
C028 C 0.7466(17) 0.6370(14) 0.8729(11) 0.032(4) Uani 1 1 d . . . . .
H028 H 0.818488 0.685835 0.874992 0.038 Uiso 1 1 calc R U . . .
O11 O 0.8774(15) 0.8576(13) 0.7528(9) 0.058(5) Uani 1 1 d . . . . .
C02A C 1.083(2) -0.0061(16) 0.6444(13) 0.051(6) Uani 1 1 d D . . . .
H61 H 1.028465 -0.067892 0.626547 0.061 Uiso 1 1 calc R U . . .
H02F H 1.157423 -0.007614 0.658498 0.061 Uiso 1 1 calc R U . . .
C02B C 0.6481(16) 0.6565(18) 0.8859(10) 0.034(3) Uani 1 1 d . . . . .
H63 H 0.638954 0.721859 0.899659 0.041 Uiso 1 1 calc R U . . .
C02C C 0.6089(15) 0.4874(15) 0.8573(9) 0.025(4) Uani 1 1 d . . . . .
H62 H 0.568867 0.416355 0.847385 0.030 Uiso 1 1 calc R U . . .
C02D C 1.1023(16) 0.2220(17) 0.9519(10) 0.034(3) Uani 1 1 d D . . . .
H60 H 1.147583 0.243447 0.995246 0.041 Uiso 1 1 calc R U . . .
C7 C 1.1442(17) 0.2087(15) 0.8954(11) 0.039(4) Uani 1 1 d D . . . .
H7A H 1.097086 0.187197 0.852680 0.047 Uiso 1 1 calc R U . . .
H7B H 1.222607 0.220298 0.895844 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3798(16) 0.4696(15) 0.8880(11) 0.037(3) Uani 1 1 d D . . . .
H20A H 0.403827 0.408340 0.888939 0.045 Uiso 1 1 calc R U . . .
H20B H 0.303568 0.465169 0.892008 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O24 Re01 O25 110.6(6) . . ?
O24 Re01 O22 110.1(6) . . ?
O25 Re01 O22 109.7(6) . . ?
O24 Re01 O23 107.1(6) . . ?
O25 Re01 O23 108.6(6) . . ?
O22 Re01 O23 110.8(6) . . ?
O5 Re02 O8 108.0(8) . . ?
O5 Re02 O7 110.7(7) . . ?
O8 Re02 O7 110.0(6) . . ?
O5 Re02 O6 110.6(7) . . ?
O8 Re02 O6 108.5(6) . . ?
O7 Re02 O6 109.0(6) . . ?
O1 Re03 O2 110.0(7) . . ?
O1 Re03 O3 109.7(6) . . ?
O2 Re03 O3 109.8(6) . . ?
O1 Re03 O4 108.7(7) . . ?
O2 Re03 O4 108.4(6) . . ?
O3 Re03 O4 110.2(6) . . ?
O13 Re04 O14 109.1(7) . . ?
O13 Re04 O15 110.3(7) . . ?
O14 Re04 O15 109.4(7) . . ?
O13 Re04 O20 107.1(6) . . ?
O14 Re04 O20 110.2(6) . . ?
O15 Re04 O20 110.7(6) . . ?
O10 Re05 O9 109.5(6) . . ?
O10 Re05 O12 109.5(7) . . ?
O9 Re05 O12 110.4(7) . . ?
O10 Re05 O11 109.3(8) . . ?
O9 Re05 O11 108.2(8) . . ?
O12 Re05 O11 109.9(8) . . ?
O16 Re06 O18 109.1(7) . . ?
O16 Re06 O19 109.5(7) . . ?
O18 Re06 O19 108.2(7) . . ?
O16 Re06 O17 110.6(7) . . ?
O18 Re06 O17 108.6(8) . . ?
O19 Re06 O17 110.8(8) . . ?
C012 N008 C01R 107.5(14) . . ?
C012 N008 C01G 129.0(14) . . ?
C01R N008 C01G 122.1(14) . . ?
H00A O009 H00B 104.5 . . ?
C013 N00D C022 107.0(15) . . ?
C013 N00D C01H 126.7(14) . . ?
C022 N00D C01H 126.3(14) . . ?
C01V N00E C01Y 108.1(14) . . ?
C01V N00E C01F 127.1(15) . . ?
C01Y N00E C01F 124.0(15) . . ?
C012 N00J C01B 108.1(14) . . ?
C012 N00J C023 128.1(14) . . ?
C01B N00J C023 123.8(14) . . ?
C01V N00L C01U 109.6(13) . . ?
C01V N00L C01S 126.7(14) . . ?
C01U N00L C01S 123.6(14) . . ?
C01Z N00N C01Q 108.7(15) . . ?
C01Z N00N C020 126.0(15) . . ?
C01Q N00N C020 125.3(14) . . ?
C01Z N00O C01J 109.7(14) . . ?
C01Z N00O C01L 128.1(13) . . ?
C01J N00O C01L 122.1(14) . . ?
C01X N00S C014 108.7(14) . . ?
C01X N00S C01T 126.6(14) . . ?
C014 N00S C01T 124.7(14) . . ?
C013 N00T C01O 107.5(14) . . ?
C013 N00T C017 125.6(13) . . ?
C01O N00T C017 126.9(14) . . ?
C01X N00W C01K 108.3(15) . . ?
C01X N00W C02D 123.4(16) . . ?
C01K N00W C02D 128.3(16) . . ?
C02C N00X C028 110.5(15) . . ?
C02C N00X C024 127.7(14) . . ?
C028 N00X C024 121.9(14) . . ?
N00J C012 N008 109.9(16) . . ?
N00J C012 H012 125.1 . . ?
N008 C012 H012 125.1 . . ?
N00T C013 N00D 110.0(15) . . ?
N00T C013 H013 125.0 . . ?
N00D C013 H013 125.0 . . ?
C01K C014 N00S 106.7(16) . . ?
C01K C014 H014 126.7 . . ?
N00S C014 H014 126.7 . . ?
C01A C016 C01N 119.2(18) . . ?
C01A C016 C017 119.3(17) . . ?
C01N C016 C017 121.5(18) . . ?
N00T C017 C016 111.6(13) . . ?
N00T C017 H01A 109.3 . . ?
C016 C017 H01A 109.3 . . ?
N00T C017 H01B 109.3 . . ?
C016 C017 H01B 109.3 . . ?
H01A C017 H01B 108.0 . . ?
C01P C018 C01I 120.3(15) . . ?
C01P C018 C01F 121.2(16) . . ?
C01I C018 C01F 118.4(16) . . ?
H01P O019 H01T 104.5 . . ?
C016 C01A C01P 120.1(15) . . ?
C016 C01A C01T 120.0(15) . . ?
C01P C01A C01T 119.7(13) . . ?
C01R C01B N00J 107.7(14) . . ?
C01R C01B H01C 126.1 . . ?
N00J C01B H01C 126.1 . . ?
C02B N01D C02C 111.3(15) . . ?
C02B N01D C027 124.3(16) . . ?
C02C N01D C027 124.4(16) . . ?
H21A O21 H21B 104.5 . . ?
N00E C01F C018 112.4(16) . . ?
N00E C01F H01D 109.1 . . ?
C018 C01F H01D 109.1 . . ?
N00E C01F H01E 109.1 . . ?
C018 C01F H01E 109.1 . . ?
H01D C01F H01E 107.8 . . ?
C01I C01G N008 113.3(13) . . ?
C01I C01G H01F 108.9 . . ?
N008 C01G H01F 108.9 . . ?
C01I C01G H01G 108.9 . . ?
N008 C01G H01G 108.9 . . ?
H01F C01G H01G 107.7 . . ?
C1 C01H N00D 115.3(17) . . ?
C1 C01H H01H 122.3 . . ?
N00D C01H H01H 122.3 . . ?
C01N C01I C018 118.6(17) . . ?
C01N C01I C01G 120.3(17) . . ?
C018 C01I C01G 121.0(17) . . ?
C01Q C01J N00O 105.2(15) . . ?
C01Q C01J H01J 127.4 . . ?
N00O C01J H01J 127.4 . . ?
C014 C01K N00W 107.4(16) . . ?
C014 C01K H01K 126.3 . . ?
N00W C01K H01K 126.3 . . ?
N00O C01L C01N 111.0(13) . . ?
N00O C01L H01I 109.4 . . ?
C01N C01L H01I 109.4 . . ?
N00O C01L H01L 109.4 . . ?
C01N C01L H01L 109.4 . . ?
H01I C01L H01L 108.0 . . ?
C01I C01N C016 121.5(17) . . ?
C01I C01N C01L 119.3(16) . . ?
C016 C01N C01L 119.1(17) . . ?
C022 C01O N00T 107.0(15) . . ?
C022 C01O H01O 126.5 . . ?
N00T C01O H01O 126.5 . . ?
C018 C01P C01A 120.0(14) . . ?
C018 C01P C024 118.6(14) . . ?
C01A C01P C024 121.3(14) . . ?
N00N C01Q C01J 108.5(15) . . ?
N00N C01Q H01Q 125.8 . . ?
C01J C01Q H01Q 125.8 . . ?
C01B C01R N008 106.8(14) . . ?
C01B C01R H01R 126.6 . . ?
N008 C01R H01R 126.6 . . ?
C025 C01S N00L 114.6(17) . . ?
C025 C01S H01S 122.7 . . ?
N00L C01S H01S 122.7 . . ?
N00S C01T C01A 113.2(13) . . ?
N00S C01T H01M 108.9 . . ?
C01A C01T H01M 108.9 . . ?
N00S C01T H01N 108.9 . . ?
C01A C01T H01N 108.9 . . ?
H01M C01T H01N 107.7 . . ?
C01Y C01U N00L 106.0(15) . . ?
C01Y C01U H01U 127.0 . . ?
N00L C01U H01U 127.0 . . ?
N00L C01V N00E 108.2(13) . . ?
N00L C01V H01V 125.9 . . ?
N00E C01V H01V 125.9 . . ?
C023 C01W H01W 120.0 . . ?
C023 C01W H01$ 120.0 . . ?
H01W C01W H01$ 120.0 . . ?
N00S C01X N00W 109.0(15) . . ?
N00S C01X H01X 125.5 . . ?
N00W C01X H01X 125.5 . . ?
C01U C01Y N00E 108.1(14) . . ?
C01U C01Y H01Y 125.9 . . ?
N00E C01Y H01Y 125.9 . . ?
N00O C01Z N00N 107.9(15) . . ?
N00O C01Z H01Z 126.0 . . ?
N00N C01Z H01Z 126.0 . . ?
C02A C020 N00N 114.9(17) . . ?
C02A C020 H020 122.6 . . ?
N00N C020 H020 122.6 . . ?
C01H C1 H1A 120.0 . . ?
C01H C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C01O C022 N00D 108.6(15) . . ?
C01O C022 H022 125.7 . . ?
N00D C022 H022 125.7 . . ?
C01W C023 N00J 114.9(16) . . ?
C01W C023 H023 122.5 . . ?
N00J C023 H023 122.5 . . ?
N00X C024 C01P 114.9(13) . . ?
N00X C024 H02A 108.5 . . ?
C01P C024 H02A 108.5 . . ?
N00X C024 H02B 108.5 . . ?
C01P C024 H02B 108.5 . . ?
H02A C024 H02B 107.5 . . ?
C01S C025 H64 120.0 . . ?
C01S C025 H65 120.0 . . ?
H64 C025 H65 120.0 . . ?
C20 C027 N01D 122.4(19) . . ?
C20 C027 H027 118.8 . . ?
N01D C027 H027 118.8 . . ?
C02B C028 N00X 105.7(18) . . ?
C02B C028 H028 127.1 . . ?
N00X C028 H028 127.1 . . ?
C020 C02A H61 120.0 . . ?
C020 C02A H02F 120.0 . . ?
H61 C02A H02F 120.0 . . ?
N01D C02B C028 107.2(18) . . ?
N01D C02B H63 126.4 . . ?
C028 C02B H63 126.4 . . ?
N00X C02C N01D 105.3(16) . . ?
N00X C02C H62 127.4 . . ?
N01D C02C H62 127.4 . . ?
C7 C02D N00W 116.8(18) . . ?
C7 C02D H60 121.6 . . ?
N00W C02D H60 121.6 . . ?
C02D C7 H7A 120.0 . . ?
C02D C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C027 C20 H20A 120.0 . . ?
C027 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re01 O24 1.701(12) . ?
Re01 O25 1.707(13) . ?
Re01 O22 1.710(11) . ?
Re01 O23 1.741(13) . ?
Re02 O5 1.709(15) . ?
Re02 O8 1.713(13) . ?
Re02 O7 1.722(11) . ?
Re02 O6 1.722(12) . ?
Re03 O1 1.704(13) . ?
Re03 O2 1.714(14) . ?
Re03 O3 1.715(14) . ?
Re03 O4 1.730(11) . ?
Re04 O13 1.714(13) . ?
Re04 O14 1.717(11) . ?
Re04 O15 1.718(14) . ?
Re04 O20 1.719(11) . ?
Re05 O10 1.700(13) . ?
Re05 O9 1.702(12) . ?
Re05 O12 1.707(14) . ?
Re05 O11 1.724(15) . ?
Re06 O16 1.706(13) . ?
Re06 O18 1.711(14) . ?
Re06 O19 1.718(16) . ?
Re06 O17 1.745(15) . ?
N008 C012 1.34(2) . ?
N008 C01R 1.38(2) . ?
N008 C01G 1.51(2) . ?
O009 H00A 0.8699 . ?
O009 H00B 0.8700 . ?
N00D C013 1.33(2) . ?
N00D C022 1.37(2) . ?
N00D C01H 1.52(2) . ?
N00E C01V 1.32(2) . ?
N00E C01Y 1.36(2) . ?
N00E C01F 1.49(2) . ?
N00J C012 1.32(2) . ?
N00J C01B 1.37(2) . ?
N00J C023 1.52(2) . ?
N00L C01V 1.31(2) . ?
N00L C01U 1.36(2) . ?
N00L C01S 1.52(2) . ?
N00N C01Z 1.34(2) . ?
N00N C01Q 1.34(2) . ?
N00N C020 1.51(2) . ?
N00O C01Z 1.31(2) . ?
N00O C01J 1.378(19) . ?
N00O C01L 1.50(2) . ?
N00S C01X 1.33(2) . ?
N00S C014 1.38(2) . ?
N00S C01T 1.49(2) . ?
N00T C013 1.33(2) . ?
N00T C01O 1.38(2) . ?
N00T C017 1.457(19) . ?
N00W C01X 1.33(2) . ?
N00W C01K 1.38(3) . ?
N00W C02D 1.52(2) . ?
N00X C02C 1.35(2) . ?
N00X C028 1.38(2) . ?
N00X C024 1.476(18) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C01K 1.35(3) . ?
C014 H014 0.9500 . ?
C016 C01A 1.40(3) . ?
C016 C01N 1.41(3) . ?
C016 C017 1.50(2) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C018 C01P 1.40(2) . ?
C018 C01I 1.42(3) . ?
C018 C01F 1.50(2) . ?
O019 H01P 0.8700 . ?
O019 H01T 0.8701 . ?
C01A C01P 1.42(2) . ?
C01A C01T 1.51(2) . ?
C01B C01R 1.36(2) . ?
C01B H01C 0.9500 . ?
N01D C02B 1.34(3) . ?
N01D C02C 1.36(2) . ?
N01D C027 1.48(2) . ?
O21 H21A 0.8702 . ?
O21 H21B 0.8699 . ?
C01F H01D 0.9900 . ?
C01F H01E 0.9900 . ?
C01G C01I 1.49(2) . ?
C01G H01F 0.9900 . ?
C01G H01G 0.9900 . ?
C01H C1 1.289(17) . ?
C01H H01H 0.9500 . ?
C01I C01N 1.40(3) . ?
C01J C01Q 1.36(2) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L C01N 1.52(2) . ?
C01L H01I 0.9900 . ?
C01L H01L 0.9900 . ?
C01O C022 1.34(2) . ?
C01O H01O 0.9500 . ?
C01P C024 1.50(2) . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01S C025 1.303(17) . ?
C01S H01S 0.9500 . ?
C01T H01M 0.9900 . ?
C01T H01N 0.9900 . ?
C01U C01Y 1.34(2) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W C023 1.307(16) . ?
C01W H01W 0.9500 . ?
C01W H01$ 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 C02A 1.304(17) . ?
C020 H020 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C025 H64 0.9500 . ?
C025 H65 0.9500 . ?
C027 C20 1.224(17) . ?
C027 H027 0.9500 . ?
C028 C02B 1.37(3) . ?
C028 H028 0.9500 . ?
C02A H61 0.9500 . ?
C02A H02F 0.9500 . ?
C02B H63 0.9500 . ?
C02C H62 0.9500 . ?
C02D C7 1.269(17) . ?
C02D H60 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01B N00J C012 N008 1.7(19) . . . . ?
C023 N00J C012 N008 -180.0(14) . . . . ?
C01R N008 C012 N00J -1.8(18) . . . . ?
C01G N008 C012 N00J -167.9(14) . . . . ?
C01O N00T C013 N00D -2.0(19) . . . . ?
C017 N00T C013 N00D -179.6(14) . . . . ?
C022 N00D C013 N00T 2.9(19) . . . . ?
C01H N00D C013 N00T 179.1(16) . . . . ?
C01X N00S C014 C01K -0.2(19) . . . . ?
C01T N00S C014 C01K -177.5(15) . . . . ?
C013 N00T C017 C016 -170.5(16) . . . . ?
C01O N00T C017 C016 12(2) . . . . ?
C01A C016 C017 N00T 84(2) . . . . ?
C01N C016 C017 N00T -98(2) . . . . ?
C01N C016 C01A C01P 4(3) . . . . ?
C017 C016 C01A C01P -178.0(14) . . . . ?
C01N C016 C01A C01T 178.6(15) . . . . ?
C017 C016 C01A C01T -4(2) . . . . ?
C012 N00J C01B C01R -0.9(18) . . . . ?
C023 N00J C01B C01R -179.3(14) . . . . ?
C01V N00E C01F C018 40(3) . . . . ?
C01Y N00E C01F C018 -151.8(16) . . . . ?
C01P C018 C01F N00E 84(2) . . . . ?
C01I C018 C01F N00E -96(2) . . . . ?
C012 N008 C01G C01I -46(2) . . . . ?
C01R N008 C01G C01I 149.6(16) . . . . ?
C013 N00D C01H C1 -174.1(18) . . . . ?
C022 N00D C01H C1 1(3) . . . . ?
C01P C018 C01I C01N 3(2) . . . . ?
C01F C018 C01I C01N -177.9(16) . . . . ?
C01P C018 C01I C01G -175.0(15) . . . . ?
C01F C018 C01I C01G 5(2) . . . . ?
N008 C01G C01I C01N 89.5(19) . . . . ?
N008 C01G C01I C018 -93.0(19) . . . . ?
C01Z N00O C01J C01Q 1.4(19) . . . . ?
C01L N00O C01J C01Q -179.5(15) . . . . ?
N00S C014 C01K N00W 0(2) . . . . ?
C01X N00W C01K C014 -1(2) . . . . ?
C02D N00W C01K C014 -178.5(17) . . . . ?
C01Z N00O C01L C01N 5(2) . . . . ?
C01J N00O C01L C01N -173.6(15) . . . . ?
C018 C01I C01N C016 1(3) . . . . ?
C01G C01I C01N C016 179.0(17) . . . . ?
C018 C01I C01N C01L 179.2(15) . . . . ?
C01G C01I C01N C01L -3(3) . . . . ?
C01A C016 C01N C01I -5(3) . . . . ?
C017 C016 C01N C01I 177.4(17) . . . . ?
C01A C016 C01N C01L 177.5(15) . . . . ?
C017 C016 C01N C01L 0(3) . . . . ?
N00O C01L C01N C01I 96.5(18) . . . . ?
N00O C01L C01N C016 -85.8(19) . . . . ?
C013 N00T C01O C022 0(2) . . . . ?
C017 N00T C01O C022 177.9(16) . . . . ?
C01I C018 C01P C01A -3(2) . . . . ?
C01F C018 C01P C01A 177.2(15) . . . . ?
C01I C018 C01P C024 174.0(15) . . . . ?
C01F C018 C01P C024 -6(2) . . . . ?
C016 C01A C01P C018 0(2) . . . . ?
C01T C01A C01P C018 -174.7(14) . . . . ?
C016 C01A C01P C024 -177.4(15) . . . . ?
C01T C01A C01P C024 8(2) . . . . ?
C01Z N00N C01Q C01J -1(2) . . . . ?
C020 N00N C01Q C01J -177.1(15) . . . . ?
N00O C01J C01Q N00N 0(2) . . . . ?
N00J C01B C01R N008 -0.2(18) . . . . ?
C012 N008 C01R C01B 1.2(18) . . . . ?
C01G N008 C01R C01B 168.5(13) . . . . ?
C01V N00L C01S C025 -109(2) . . . . ?
C01U N00L C01S C025 67(2) . . . . ?
C01X N00S C01T C01A 48(2) . . . . ?
C014 N00S C01T C01A -135.0(16) . . . . ?
C016 C01A C01T N00S 77(2) . . . . ?
C01P C01A C01T N00S -108.7(16) . . . . ?
C01V N00L C01U C01Y 0(2) . . . . ?
C01S N00L C01U C01Y -176.0(16) . . . . ?
C01U N00L C01V N00E 0(2) . . . . ?
C01S N00L C01V N00E 176.0(15) . . . . ?
C01Y N00E C01V N00L 0.0(19) . . . . ?
C01F N00E C01V N00L 169.8(17) . . . . ?
C014 N00S C01X N00W -0.2(19) . . . . ?
C01T N00S C01X N00W 177.1(14) . . . . ?
C01K N00W C01X N00S 0(2) . . . . ?
C02D N00W C01X N00S 178.5(15) . . . . ?
N00L C01U C01Y N00E 0(2) . . . . ?
C01V N00E C01Y C01U 0(2) . . . . ?
C01F N00E C01Y C01U -170.1(17) . . . . ?
C01J N00O C01Z N00N -1.8(19) . . . . ?
C01L N00O C01Z N00N 179.2(14) . . . . ?
C01Q N00N C01Z N00O 1.5(19) . . . . ?
C020 N00N C01Z N00O 177.9(14) . . . . ?
C01Z N00N C020 C02A 148(2) . . . . ?
C01Q N00N C020 C02A -36(3) . . . . ?
N00T C01O C022 N00D 1(2) . . . . ?
C013 N00D C022 C01O -3(2) . . . . ?
C01H N00D C022 C01O -178.9(17) . . . . ?
C012 N00J C023 C01W -132.7(19) . . . . ?
C01B N00J C023 C01W 45(2) . . . . ?
C02C N00X C024 C01P 34(2) . . . . ?
C028 N00X C024 C01P -145.7(16) . . . . ?
C018 C01P C024 N00X 84.0(17) . . . . ?
C01A C01P C024 N00X -98.7(17) . . . . ?
C02B N01D C027 C20 -163(2) . . . . ?
C02C N01D C027 C20 18(3) . . . . ?
C02C N00X C028 C02B 1(2) . . . . ?
C024 N00X C028 C02B -179.3(15) . . . . ?
C02C N01D C02B C028 1(2) . . . . ?
C027 N01D C02B C028 -178.1(18) . . . . ?
N00X C028 C02B N01D -1(2) . . . . ?
C028 N00X C02C N01D -0.6(19) . . . . ?
C024 N00X C02C N01D -180.0(15) . . . . ?
C02B N01D C02C N00X 0(2) . . . . ?
C027 N01D C02C N00X 178.9(17) . . . . ?
C01X N00W C02D C7 -65(3) . . . . ?
C01K N00W C02D C7 113(2) . . . . ?
