#------------------------------------------------------------------------------
#$Date: 2018-02-24 06:12:36 +0200 (Sat, 24 Feb 2018) $
#$Revision: 206640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/57/7045728.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_7045728
loop_
_publ_author_name
'bhol, Mamina'
'Shankar, Bhaskaran'
'Malaichamy, Sathiyendiran'
_publ_section_title
;
 Rhenium(I) based irregular pentagonal-shaped metallacavitands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00574E
_journal_year                    2018
_chemical_formula_moiety         'C68 H42 N4 O10 Re2'
_chemical_formula_sum            'C68 H42 N4 O10 Re2'
_chemical_formula_weight         1447.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.772(2)
_cell_angle_beta                 110.734(2)
_cell_angle_gamma                101.320(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5376(8)
_cell_length_b                   14.8971(8)
_cell_length_c                   15.5162(8)
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.35
_cell_volume                     2760.1(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0407
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76040
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.787
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         7.201
_refine_diff_density_min         -2.090
_refine_diff_density_rms         0.207
_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     757
_refine_ls_number_reflns         10501
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0516
_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)+(0.0478P)²+61.0624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9337
_reflns_number_total             10501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00574e2.cif
_cod_data_source_block           MB2-85
_cod_database_code               7045728
_shelx_shelxl_version_number     2014/7
_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   0.746
_shelx_estimated_absorpt_t_max   0.808
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
C1 C 0.0233(7) 0.7714(7) 0.1514(7) 0.034(2) Uani 1 1 d . .
H1 H 0.0747 0.8217 0.1513 0.041 Uiso 1 1 calc R U
C2 C -0.0613(8) 0.7913(8) 0.1602(8) 0.040(2) Uani 1 1 d . .
H2 H -0.0678 0.8551 0.1665 0.048 Uiso 1 1 calc R U
C3 C -0.1396(7) 0.7180(8) 0.1601(8) 0.045(3) Uani 1 1 d . .
H3 H -0.1978 0.7332 0.1672 0.055 Uiso 1 1 calc R U
C4 C -0.1318(7) 0.6258(8) 0.1500(8) 0.041(2) Uani 1 1 d . .
H4 H -0.1852 0.5769 0.1495 0.049 Uiso 1 1 calc R U
C5 C -0.0448(6) 0.6016(7) 0.1403(7) 0.0301(19) Uani 1 1 d . .
C6 C 0.0360(6) 0.6778(7) 0.1424(6) 0.0280(18) Uani 1 1 d . .
C7 C 0.1247(6) 0.6582(7) 0.1369(7) 0.0264(17) Uani 1 1 d . .
H7 H 0.1780 0.7077 0.1380 0.032 Uiso 1 1 calc R U
C8 C -0.0361(6) 0.5069(7) 0.1310(7) 0.0293(18) Uani 1 1 d . .
H8 H -0.0892 0.4557 0.1282 0.035 Uiso 1 1 calc R U
C9 C 0.1333(6) 0.5656(6) 0.1300(6) 0.0251(17) Uani 1 1 d . .
C10 C 0.0526(6) 0.4915(6) 0.1262(6) 0.0254(17) Uani 1 1 d . .
C11 C 0.1792(6) 0.4340(6) 0.1177(6) 0.0260(17) Uani 1 1 d . .
H11 H 0.2183 0.3899 0.1132 0.031 Uiso 1 1 calc R U
C12 C 0.0231(7) 0.3096(6) 0.1057(7) 0.0304(19) Uani 1 1 d . .
H12A H 0.0462 0.2559 0.0713 0.036 Uiso 1 1 calc R U
H12B H -0.0525 0.2914 0.0608 0.036 Uiso 1 1 calc R U
C13 C 0.0358(7) 0.3106(6) 0.2073(8) 0.031(2) Uani 1 1 d . .
C14 C -0.0447(8) 0.3129(9) 0.2352(10) 0.050(3) Uani 1 1 d . .
H14 H -0.1086 0.3144 0.1908 0.059 Uiso 1 1 calc R U
C15 C -0.0316(9) 0.3130(10) 0.3291(11) 0.056(3) Uani 1 1 d . .
H15 H -0.0873 0.3146 0.3473 0.067 Uiso 1 1 calc R U
C16 C 0.0585(8) 0.3108(7) 0.3954(8) 0.037(2) Uani 1 1 d . .
C17 C 0.1378(8) 0.3046(8) 0.3646(8) 0.041(2) Uani 1 1 d . .
H17 H 0.2003 0.3001 0.4078 0.050 Uiso 1 1 calc R U
C18 C 0.1265(7) 0.3050(8) 0.2724(8) 0.039(2) Uani 1 1 d . .
H18 H 0.1816 0.3013 0.2535 0.046 Uiso 1 1 calc R U
C19 C 0.0763(8) 0.3101(9) 0.4993(9) 0.048(3) Uani 1 1 d . .
H19A H 0.0112 0.3087 0.5068 0.058 Uiso 1 1 calc R U
H19B H 0.0877 0.2463 0.4976 0.058 Uiso 1 1 calc R U
C20 C 0.1669(8) 0.3988(7) 0.5920(8) 0.037(2) Uani 1 1 d . .
C21 C 0.1659(10) 0.4950(11) 0.6247(14) 0.094(6) Uani 1 1 d . .
H21 H 0.1053 0.5070 0.5887 0.113 Uiso 1 1 calc R U
C22 C 0.2530(11) 0.5775(10) 0.7109(14) 0.094(6) Uani 1 1 d . .
H22 H 0.2512 0.6447 0.7307 0.112 Uiso 1 1 calc R U
C23 C 0.3384(7) 0.5625(7) 0.7654(8) 0.0309(19) Uani 1 1 d . .
C24 C 0.3384(12) 0.4666(9) 0.7352(10) 0.064(4) Uani 1 1 d . .
H24 H 0.3974 0.4544 0.7741 0.077 Uiso 1 1 calc R U
C25 C 0.2555(12) 0.3860(10) 0.6496(10) 0.066(4) Uani 1 1 d . .
H25 H 0.2594 0.3196 0.6296 0.079 Uiso 1 1 calc R U
C26 C 0.4317(7) 0.6496(7) 0.8624(8) 0.035(2) Uani 1 1 d . .
H26A H 0.4085 0.6736 0.9161 0.042 Uiso 1 1 calc R U
H26B H 0.4873 0.6226 0.8879 0.042 Uiso 1 1 calc R U
C27 C 0.5176(6) 0.8899(7) 0.8459(6) 0.0259(18) Uani 1 1 d . .
C28 C 0.5602(6) 0.7542(6) 0.8287(7) 0.0260(17) Uani 1 1 d . .
H28 H 0.5941 0.7062 0.8165 0.031 Uiso 1 1 calc R U
C29 C 0.5121(6) 0.9817(7) 0.8541(7) 0.0267(17) Uani 1 1 d . .
H29 H 0.5621 1.0277 0.8481 0.032 Uiso 1 1 calc R U
C30 C 0.4466(6) 0.8211(7) 0.8589(7) 0.0270(18) Uani 1 1 d . .
C31 C 0.3652(7) 0.8444(8) 0.8765(7) 0.036(2) Uani 1 1 d . .
H31 H 0.3168 0.7985 0.8842 0.043 Uiso 1 1 calc R U
C32 C 0.3569(7) 0.9384(9) 0.8826(7) 0.036(2) Uani 1 1 d . .
C33 C 0.4298(7) 1.0071(8) 0.8720(6) 0.031(2) Uani 1 1 d . .
C34 C 0.4205(8) 1.1030(8) 0.8800(8) 0.039(2) Uani 1 1 d . .
H34 H 0.4704 1.1503 0.8752 0.047 Uiso 1 1 calc R U
C35 C 0.3388(9) 1.1260(10) 0.8946(8) 0.047(3) Uani 1 1 d . .
H35 H 0.3321 1.1895 0.8994 0.056 Uiso 1 1 calc R U
C36 C 0.2645(10) 1.0570(11) 0.9026(9) 0.055(3) Uani 1 1 d . .
H36 H 0.2085 1.0748 0.9126 0.066 Uiso 1 1 calc R U
C37 C 0.2714(9) 0.9655(10) 0.8962(8) 0.048(3) Uani 1 1 d . .
H37 H 0.2200 0.9195 0.9007 0.058 Uiso 1 1 calc R U
C38 C 0.8239(7) 0.9409(6) 0.7554(7) 0.0259(17) Uani 1 1 d . .
C39 C 0.8201(7) 0.8869(7) 0.9004(7) 0.0286(18) Uani 1 1 d . .
C40 C 0.7651(7) 1.0413(8) 0.8913(7) 0.032(2) Uani 1 1 d . .
C41 C 0.5937(6) 0.7142(6) 0.5826(7) 0.0232(16) Uani 1 1 d . .
C42 C 0.5843(7) 0.6132(6) 0.5218(7) 0.0270(18) Uani 1 1 d . .
H42 H 0.6200 0.5786 0.5555 0.032 Uiso 1 1 calc R U
C43 C 0.5270(7) 0.5651(6) 0.4190(7) 0.0289(18) Uani 1 1 d . .
H43 H 0.5244 0.4983 0.3824 0.035 Uiso 1 1 calc R U
C44 C 0.4695(6) 0.6118(6) 0.3628(7) 0.0235(17) Uani 1 1 d . .
C45 C 0.5355(6) 0.7632(6) 0.5318(7) 0.0225(16) Uani 1 1 d . .
C46 C 0.4725(6) 0.7104(6) 0.4197(6) 0.0215(16) Uani 1 1 d . .
C47 C 0.4076(6) 0.7563(6) 0.3691(6) 0.0220(16) Uani 1 1 d . .
C48 C 0.3926(6) 0.8463(6) 0.4312(6) 0.0228(16) Uani 1 1 d . .
C49 C 0.4555(6) 0.8981(6) 0.5373(7) 0.0240(17) Uani 1 1 d . .
C50 C 0.5348(6) 0.8601(6) 0.5889(6) 0.0224(16) Uani 1 1 d . .
C51 C 0.4441(7) 0.9863(6) 0.5941(7) 0.0268(17) Uani 1 1 d . .
H51 H 0.4889 1.0232 0.6661 0.032 Uiso 1 1 calc R U
C52 C 0.3686(7) 1.0211(7) 0.5474(7) 0.0308(19) Uani 1 1 d . .
H52 H 0.3604 1.0805 0.5872 0.037 Uiso 1 1 calc R U
C53 C 0.3044(7) 0.9677(7) 0.4409(7) 0.0298(19) Uani 1 1 d . .
H53 H 0.2519 0.9909 0.4086 0.036 Uiso 1 1 calc R U
C54 C 0.3164(6) 0.8827(7) 0.3827(7) 0.0291(18) Uani 1 1 d . .
H54 H 0.2739 0.8483 0.3102 0.035 Uiso 1 1 calc R U
C55 C 0.5105(7) 0.6881(7) 0.1915(7) 0.0295(19) Uani 1 1 d . .
C56 C 0.3775(6) 0.5017(7) 0.0494(7) 0.0309(19) Uani 1 1 d . .
C57 C 0.3158(6) 0.6586(7) 0.0512(7) 0.0286(19) Uani 1 1 d . .
C58 C 0.292(2) 0.5783(17) 0.484(3) 0.207(19) Uani 1 1 d . .
H58A H 0.3501 0.5939 0.5495 0.311 Uiso 1 1 calc R U
H58B H 0.2366 0.5138 0.4598 0.311 Uiso 1 1 calc R U
H58C H 0.3190 0.5721 0.4327 0.311 Uiso 1 1 calc R U
C59 C 0.2523(15) 0.6561(13) 0.4956(16) 0.086(5) Uani 1 1 d . .
C60 C 0.1687(14) 0.6458(14) 0.4080(12) 0.083(5) Uani 1 1 d . .
H60 H 0.1401 0.5871 0.3439 0.099 Uiso 1 1 calc R U
C61 C 0.1302(12) 0.7227(15) 0.4179(12) 0.077(5) Uani 1 1 d . .
H61 H 0.0743 0.7150 0.3576 0.093 Uiso 1 1 calc R U
C62 C 0.1635(13) 0.8101(16) 0.5060(16) 0.089(6) Uani 1 1 d . .
H62 H 0.1339 0.8619 0.5084 0.107 Uiso 1 1 calc R U
C63 C 0.2390(13) 0.8156(11) 0.5856(14) 0.074(4) Uani 1 1 d . .
H63 H 0.2622 0.8728 0.6495 0.088 Uiso 1 1 calc R U
C64 C 0.2882(10) 0.7468(11) 0.5860(10) 0.064(4) Uani 1 1 d . .
H64 H 0.3468 0.7598 0.6472 0.077 Uiso 1 1 calc R U
N1 N 0.0833(5) 0.4078(5) 0.1166(5) 0.0252(15) Uani 1 1 d . .
N2 N 0.2119(5) 0.5264(5) 0.1256(5) 0.0250(14) Uani 1 1 d . .
N3 N 0.4775(6) 0.7374(6) 0.8481(6) 0.0310(16) Uani 1 1 d . .
N4 N 0.5908(5) 0.8442(6) 0.8280(5) 0.0253(15) Uani 1 1 d . .
O1 O 0.8873(5) 0.9605(5) 0.7329(5) 0.0382(15) Uani 1 1 d . .
O2 O 0.7944(5) 1.1277(5) 0.9478(5) 0.0351(14) Uani 1 1 d . .
O3 O 0.8835(5) 0.8791(6) 0.9654(5) 0.0381(15) Uani 1 1 d . .
O4 O 0.5939(4) 0.9169(4) 0.6832(4) 0.0245(12) Uani 1 1 d . .
O5 O 0.6532(4) 0.7503(4) 0.6802(4) 0.0251(12) Uani 1 1 d . .
O6 O 0.3598(4) 0.7234(4) 0.2717(4) 0.0255(12) Uani 1 1 d . .
O7 O 0.4200(4) 0.5575(4) 0.2641(5) 0.0271(12) Uani 1 1 d . .
O8 O 0.5976(5) 0.7339(5) 0.2159(6) 0.0385(16) Uani 1 1 d . .
O9 O 0.2844(5) 0.6873(5) -0.0092(5) 0.0342(14) Uani 1 1 d . .
O10 O 0.3877(5) 0.4369(5) -0.0087(5) 0.0376(15) Uani 1 1 d . .
Re1 Re 0.71720(2) 0.90245(2) 0.79520(2) 0.02080(10) Uani 1 1 d . .
Re2 Re 0.36869(2) 0.61013(2) 0.15190(2) 0.02212(10) Uani 1 1 d . .
C66 C 0.0244(14) 0.0248(12) 0.4429(15) 0.075(4) Uani 1 1 d . U
C65 C 0.1595(13) 0.0816(16) 0.6262(17) 0.119(7) Uani 1 1 d . U
C67 C 0.129(2) 0.0738(19) 0.520(2) 0.135(8) Uani 1 1 d . U
C68 C -0.063(2) -0.025(2) 0.413(3) 0.227(16) Uani 1 1 d . 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
C2 C1 C6 121.3(9) . .
C2 C1 H1 119.3 . .
C6 C1 H1 119.3 . .
C1 C2 C3 120.8(9) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 120.2(9) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.9(10) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C8 C5 C4 121.0(9) . .
C8 C5 C6 120.5(8) . .
C4 C5 C6 118.5(9) . .
C7 C6 C1 121.7(8) . .
C7 C6 C5 120.1(8) . .
C1 C6 C5 118.3(8) . .
C9 C7 C6 118.8(8) . .
C9 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C10 C8 C5 117.2(8) . .
C10 C8 H8 121.4 . .
C5 C8 H8 121.4 . .
C7 C9 N2 131.4(8) . .
C7 C9 C10 120.2(7) . .
N2 C9 C10 108.4(7) . .
C8 C10 N1 130.8(8) . .
C8 C10 C9 123.2(8) . .
N1 C10 C9 106.0(7) . .
N2 C11 N1 113.0(7) . .
N2 C11 H11 123.5 . .
N1 C11 H11 123.5 . .
N1 C12 C13 113.4(7) . .
N1 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N1 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 C18 118.5(10) . .
C14 C13 C12 120.7(9) . .
C18 C13 C12 120.7(8) . .
C13 C14 C15 119.8(10) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 122.3(9) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C17 117.4(10) . .
C15 C16 C19 124.1(9) . .
C17 C16 C19 118.4(9) . .
C18 C17 C16 121.1(10) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C13 120.8(9) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C20 C19 C16 115.1(8) . .
C20 C19 H19A 108.5 . .
C16 C19 H19A 108.5 . .
C20 C19 H19B 108.5 . .
C16 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
C21 C20 C25 116.4(10) . .
C21 C20 C19 122.3(11) . .
C25 C20 C19 121.2(10) . .
C20 C21 C22 121.3(11) . .
C20 C21 H21 119.3 . .
C22 C21 H21 119.3 . .
C23 C22 C21 120.7(11) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 118.1(11) . .
C22 C23 C26 122.0(9) . .
C24 C23 C26 119.8(9) . .
C23 C24 C25 121.7(12) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C20 C25 C24 121.6(11) . .
C20 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
N3 C26 C23 114.5(7) . .
N3 C26 H26A 108.6 . .
C23 C26 H26A 108.6 . .
N3 C26 H26B 108.6 . .
C23 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C29 C27 C30 122.4(8) . .
C29 C27 N4 130.1(8) . .
C30 C27 N4 107.4(7) . .
N4 C28 N3 114.0(8) . .
N4 C28 H28 123.0 . .
N3 C28 H28 123.0 . .
C27 C29 C33 117.9(8) . .
C27 C29 H29 121.1 . .
C33 C29 H29 121.1 . .
N3 C30 C31 133.0(8) . .
N3 C30 C27 106.2(7) . .
C31 C30 C27 120.7(8) . .
C30 C31 C32 117.5(8) . .
C30 C31 H31 121.2 . .
C32 C31 H31 121.2 . .
C31 C32 C33 121.1(8) . .
C31 C32 C37 120.4(10) . .
C33 C32 C37 118.5(10) . .
C29 C33 C32 120.4(9) . .
C29 C33 C34 119.7(9) . .
C32 C33 C34 119.9(8) . .
C35 C34 C33 119.4(10) . .
C35 C34 H34 120.3 . .
C33 C34 H34 120.3 . .
C34 C35 C36 121.0(10) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C37 C36 C35 121.2(10) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C32 119.9(11) . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
O1 C38 Re1 177.4(7) . .
O3 C39 Re1 178.9(9) . .
O2 C40 Re1 177.6(8) . .
O5 C41 C45 126.8(8) . .
O5 C41 C42 115.0(7) . .
C45 C41 C42 118.1(8) . .
C43 C42 C41 122.6(8) . .
C43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C42 C43 C44 122.0(8) . .
C42 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
O7 C44 C46 127.2(7) . .
O7 C44 C43 115.0(7) . .
C46 C44 C43 117.8(8) . .
C50 C45 C41 120.8(8) . .
C50 C45 C46 120.1(7) . .
C41 C45 C46 119.1(7) . .
C44 C46 C47 120.3(7) . .
C44 C46 C45 120.3(7) . .
C47 C46 C45 119.2(7) . .
O6 C47 C46 124.3(7) . .
O6 C47 C48 116.3(7) . .
C46 C47 C48 119.4(7) . .
C49 C48 C54 119.8(8) . .
C49 C48 C47 120.2(7) . .
C54 C48 C47 120.0(8) . .
C51 C49 C48 119.4(7) . .
C51 C49 C50 120.4(8) . .
C48 C49 C50 120.2(7) . .
O4 C50 C45 125.4(7) . .
O4 C50 C49 115.4(7) . .
C45 C50 C49 119.2(7) . .
C52 C51 C49 121.0(8) . .
C52 C51 H51 119.5 . .
C49 C51 H51 119.5 . .
C51 C52 C53 119.3(8) . .
C51 C52 H52 120.4 . .
C53 C52 H52 120.4 . .
C54 C53 C52 120.9(8) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C53 C54 C48 119.6(8) . .
C53 C54 H54 120.2 . .
C48 C54 H54 120.2 . .
O8 C55 Re2 178.5(7) . .
O10 C56 Re2 176.5(7) . .
O9 C57 Re2 179.7(8) . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C58 C59 C60 117(2) . .
C58 C59 C64 127(2) . .
C60 C59 C64 115.9(16) . .
C61 C60 C59 117.6(16) . .
C61 C60 H60 121.2 . .
C59 C60 H60 121.2 . .
C60 C61 C62 126.7(18) . .
C60 C61 H61 116.6 . .
C62 C61 H61 116.6 . .
C63 C62 C61 113.7(19) . .
C63 C62 H62 123.2 . .
C61 C62 H62 123.2 . .
C62 C63 C64 125.9(18) . .
C62 C63 H63 117.1 . .
C64 C63 H63 117.1 . .
C63 C64 C59 120.0(15) . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
C11 N1 C10 106.6(7) . .
C11 N1 C12 127.0(7) . .
C10 N1 C12 126.4(7) . .
C11 N2 C9 106.0(7) . .
C11 N2 Re2 126.5(5) . .
C9 N2 Re2 126.8(6) . .
C28 N3 C30 107.6(7) . .
C28 N3 C26 126.5(8) . .
C30 N3 C26 125.8(8) . .
C28 N4 C27 104.7(7) . .
C28 N4 Re1 127.1(6) . .
C27 N4 Re1 128.0(6) . .
C50 O4 Re1 132.3(5) . .
C41 O5 Re1 128.9(5) . .
C47 O6 Re2 131.0(5) . .
C44 O7 Re2 127.1(5) . .
C40 Re1 C39 86.7(4) . .
C40 Re1 C38 88.2(4) . .
C39 Re1 C38 87.7(4) . .
C40 Re1 O5 175.1(3) . .
C39 Re1 O5 98.0(3) . .
C38 Re1 O5 92.8(3) . .
C40 Re1 O4 93.1(3) . .
C39 Re1 O4 175.2(3) . .
C38 Re1 O4 97.1(3) . .
O5 Re1 O4 82.1(2) . .
C40 Re1 N4 97.3(3) . .
C39 Re1 N4 93.3(3) . .
C38 Re1 N4 174.4(3) . .
O5 Re1 N4 81.6(3) . .
O4 Re1 N4 82.0(2) . .
C56 Re2 C55 88.0(4) . .
C56 Re2 C57 88.0(4) . .
C55 Re2 C57 90.8(3) . .
C56 Re2 O7 94.0(3) . .
C55 Re2 O7 91.6(3) . .
C57 Re2 O7 177.0(3) . .
C56 Re2 O6 175.6(3) . .
C55 Re2 O6 93.2(3) . .
C57 Re2 O6 96.2(3) . .
O7 Re2 O6 81.8(2) . .
C56 Re2 N2 96.6(3) . .
C55 Re2 N2 173.4(3) . .
C57 Re2 N2 94.2(3) . .
O7 Re2 N2 83.3(2) . .
O6 Re2 N2 81.9(2) . .
C67 C66 C68 150(3) . .
C68 C65 C67 83(3) 2_556 .
C66 C67 C65 122(2) . .
C66 C68 C65 176(5) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(13) .
C1 C6 1.409(13) .
C1 H1 0.9500 .
C2 C3 1.413(16) .
C2 H2 0.9500 .
C3 C4 1.361(15) .
C3 H3 0.9500 .
C4 C5 1.425(12) .
C4 H4 0.9500 .
C5 C8 1.405(13) .
C5 C6 1.446(13) .
C6 C7 1.402(12) .
C7 C9 1.382(12) .
C7 H7 0.9500 .
C8 C10 1.377(12) .
C8 H8 0.9500 .
C9 N2 1.394(10) .
C9 C10 1.412(12) .
C10 N1 1.384(11) .
C11 N2 1.313(11) .
C11 N1 1.365(10) .
C11 H11 0.9500 .
C12 N1 1.470(11) .
C12 C13 1.515(14) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.387(13) .
C13 C18 1.387(14) .
C14 C15 1.401(17) .
C14 H14 0.9500 .
C15 C16 1.364(16) .
C15 H15 0.9500 .
C16 C17 1.403(14) .
C16 C19 1.544(15) .
C17 C18 1.383(15) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.497(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.354(16) .
C20 C25 1.375(16) .
C21 C22 1.407(19) .
C21 H21 0.9500 .
C22 C23 1.342(15) .
C22 H22 0.9500 .
C23 C24 1.345(14) .
C23 C26 1.527(13) .
C24 C25 1.370(18) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 N3 1.472(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C29 1.351(12) .
C27 C30 1.424(11) .
C27 N4 1.428(11) .
C28 N4 1.333(11) .
C28 N3 1.337(11) .
C28 H28 0.9500 .
C29 C33 1.413(12) .
C29 H29 0.9500 .
C30 N3 1.384(12) .
C30 C31 1.387(13) .
C31 C32 1.402(15) .
C31 H31 0.9500 .
C32 C33 1.417(14) .
C32 C37 1.441(13) .
C33 C34 1.429(14) .
C34 C35 1.370(14) .
C34 H34 0.9500 .
C35 C36 1.408(18) .
C35 H35 0.9500 .
C36 C37 1.360(17) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 O1 1.117(10) .
C38 Re1 1.919(8) .
C39 O3 1.158(11) .
C39 Re1 1.903(9) .
C40 O2 1.168(12) .
C40 Re1 1.897(10) .
C41 O5 1.293(10) .
C41 C45 1.424(11) .
C41 C42 1.429(12) .
C42 C43 1.343(13) .
C42 H42 0.9500 .
C43 C44 1.437(11) .
C43 H43 0.9500 .
C44 O7 1.292(10) .
C44 C46 1.418(11) .
C45 C50 1.420(11) .
C45 C46 1.466(12) .
C46 C47 1.437(11) .
C47 O6 1.277(10) .
C47 C48 1.472(12) .
C48 C49 1.392(12) .
C48 C54 1.418(11) .
C49 C51 1.392(12) .
C49 C50 1.482(11) .
C50 O4 1.257(10) .
C51 C52 1.382(12) .
C51 H51 0.9500 .
C52 C53 1.401(13) .
C52 H52 0.9500 .
C53 C54 1.368(13) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 O8 1.165(11) .
C55 Re2 1.912(9) .
C56 O10 1.153(11) .
C56 Re2 1.908(9) .
C57 O9 1.148(11) .
C57 Re2 1.919(9) .
C58 C59 1.38(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.40(3) .
C59 C64 1.41(2) .
C60 C61 1.36(2) .
C60 H60 0.9500 .
C61 C62 1.37(2) .
C61 H61 0.9500 .
C62 C63 1.29(2) .
C62 H62 0.9500 .
C63 C64 1.36(2) .
C63 H63 0.9500 .
C64 H64 0.9500 .
N2 Re2 2.190(7) .
N4 Re1 2.173(7) .
O4 Re1 2.116(5) .
O5 Re1 2.109(6) .
O6 Re2 2.110(6) .
O7 Re2 2.107(6) .
C66 C67 1.40(3) .
C66 C68 1.17(3) .
C65 C68 1.28(3) 2_556
C65 C67 1.51(4) .
C68 C65 1.28(3) 2_556
