#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:11:55 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/75/4347595.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_4347595
loop_
_publ_author_name
'Shankar, Bhaskaran'
'Marimuthu, Rajendiran'
'Deval Sathiyashivan, Shankar'
'Sathiyendiran, Malaichamy'
_publ_section_title
;
 Spheroid Metallacycles and Metallocavitands with Calixarene- and/or
 Cleft-Shaped Receptors on the Surface.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4537
_journal_page_last               4544
_journal_paper_doi               10.1021/acs.inorgchem.6b00371
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C138 H96 N24 O18 Re6, 2(C3 H6 O)'
_chemical_formula_sum            'C144 H108 N24 O20 Re6'
_chemical_formula_weight         3611.74
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                114.3050(10)
_cell_angle_beta                 94.3710(10)
_cell_angle_gamma                98.5480(10)
_cell_formula_units_Z            1
_cell_length_a                   15.6048(13)
_cell_length_b                   15.9121(13)
_cell_length_c                   16.8834(14)
_cell_measurement_reflns_used    7521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.34
_cell_volume                     3734.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.057
_diffrn_reflns_theta_min         1.335
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         1.780
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         14632
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11607
_reflns_number_total             14632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00371_si_002.cif
_cod_data_source_block           Complex4
_cod_database_code               4347595
_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   0.639
_shelx_estimated_absorpt_t_max   0.757
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
C8 C 0.2333(5) 0.5449(5) 0.0917(5) 0.0355(18) Uani 1 1 d . .
H8 H 0.2945 0.5637 0.0938 0.043 Uiso 1 1 calc R U
C7 C 0.1902(4) 0.5975(5) 0.1594(4) 0.0237(15) Uani 1 1 d . .
C12 C 0.1018(5) 0.5706(5) 0.1563(5) 0.0348(18) Uani 1 1 d . .
H12 H 0.0727 0.6069 0.2020 0.042 Uiso 1 1 calc R U
C11 C 0.0554(5) 0.4902(5) 0.0860(5) 0.043(2) Uani 1 1 d . .
H11 H -0.0057 0.4708 0.0839 0.052 Uiso 1 1 calc R U
C10 C 0.0978(6) 0.4376(6) 0.0185(6) 0.054(3) Uani 1 1 d . .
H10 H 0.0655 0.3824 -0.0296 0.065 Uiso 1 1 calc R U
C9 C 0.1852(6) 0.4646(6) 0.0208(6) 0.051(2) Uani 1 1 d . .
H9 H 0.2136 0.4286 -0.0259 0.061 Uiso 1 1 calc R U
C13 C 0.2441(4) 0.6804(4) 0.2363(4) 0.0179(14) Uani 1 1 d . .
C14 C 0.3097(4) 0.6779(4) 0.2935(4) 0.0209(14) Uani 1 1 d . .
C3 C 0.4210(5) 0.5833(5) 0.3092(5) 0.0366(19) Uani 1 1 d . .
H3 H 0.4669 0.6267 0.3045 0.044 Uiso 1 1 calc R U
C4 C 0.3345(5) 0.5971(4) 0.3040(4) 0.0247(15) Uani 1 1 d . .
C6 C 0.2906(6) 0.4532(6) 0.3198(7) 0.061(3) Uani 1 1 d . .
H6 H 0.2458 0.4084 0.3239 0.074 Uiso 1 1 calc R U
C1 C 0.3762(6) 0.4429(5) 0.3252(6) 0.054(3) Uani 1 1 d . .
H1 H 0.3909 0.3901 0.3319 0.064 Uiso 1 1 calc R U
C2 C 0.4394(6) 0.5078(6) 0.3209(6) 0.049(2) Uani 1 1 d . .
H2 H 0.4986 0.5006 0.3262 0.059 Uiso 1 1 calc R U
C15 C 0.2996(4) 0.8243(4) 0.3283(4) 0.0169(13) Uani 1 1 d . .
H15 H 0.3103 0.8910 0.3585 0.020 Uiso 1 1 calc R U
C39 C 0.0463(5) 0.7799(5) 0.2103(4) 0.0230(15) Uani 1 1 d . .
C38 C 0.1444(4) 0.7428(5) 0.0816(4) 0.0189(14) Uani 1 1 d . .
C40 C 0.0969(5) 0.9098(5) 0.1542(5) 0.0307(17) Uani 1 1 d . .
C49 C 0.7388(5) 1.0375(5) 0.0257(5) 0.0347(18) Uani 1 1 d . .
H49 H 0.7528 0.9832 -0.0186 0.042 Uiso 1 1 calc R U
C48 C 0.7019(5) 1.0311(5) 0.0962(4) 0.0288(17) Uani 1 1 d . .
H48 H 0.6907 0.9726 0.0999 0.035 Uiso 1 1 calc R U
C47 C 0.6817(4) 1.1099(4) 0.1606(4) 0.0212(15) Uani 1 1 d . .
C52 C 0.6979(5) 1.1943(5) 0.1545(5) 0.0340(18) Uani 1 1 d . .
H52 H 0.6838 1.2486 0.1986 0.041 Uiso 1 1 calc R U
C51 C 0.7346(5) 1.2008(5) 0.0847(5) 0.0337(18) Uani 1 1 d . .
H51 H 0.7458 1.2593 0.0809 0.040 Uiso 1 1 calc R U
C50 C 0.7548(5) 1.1213(5) 0.0203(4) 0.0279(16) Uani 1 1 d . .
H50 H 0.7799 1.1253 -0.0279 0.033 Uiso 1 1 calc R U
C46 C 0.6474(4) 1.1022(4) 0.2371(4) 0.0207(14) Uani 1 1 d . .
C22 C 0.3137(4) 0.9300(4) 0.7099(4) 0.0188(14) Uani 1 1 d . .
C45 C 0.5616(4) 1.1058(4) 0.3326(4) 0.0184(14) Uani 1 1 d . .
H45 H 0.5140 1.1146 0.3651 0.022 Uiso 1 1 calc R U
C23 C 0.2288(5) 0.9612(5) 0.7055(4) 0.0250(16) Uani 1 1 d . .
C24 C 0.1519(6) 0.8982(7) 0.6757(8) 0.077(4) Uani 1 1 d . .
H24 H 0.1513 0.8336 0.6601 0.093 Uiso 1 1 calc R U
C61 C 0.5032(5) 1.3185(5) 0.8598(5) 0.0385(19) Uani 1 1 d . .
H61 H 0.5447 1.3195 0.8217 0.046 Uiso 1 1 calc R U
C60 C 0.5334(6) 1.3427(6) 0.9470(5) 0.055(2) Uani 1 1 d . .
H60 H 0.5946 1.3605 0.9678 0.066 Uiso 1 1 calc R U
C59 C 0.4757(6) 1.3411(7) 1.0031(5) 0.052(2) Uani 1 1 d . .
H59 H 0.4963 1.3562 1.0627 0.063 Uiso 1 1 calc R U
C58 C 0.3852(6) 1.3168(6) 0.9716(5) 0.051(2) Uani 1 1 d . .
H58 H 0.3441 1.3171 1.0105 0.061 Uiso 1 1 calc R U
C57 C 0.3563(5) 1.2926(6) 0.8846(5) 0.040(2) Uani 1 1 d . .
H57 H 0.2951 1.2752 0.8637 0.048 Uiso 1 1 calc R U
C56 C 0.4157(4) 1.2930(4) 0.8260(4) 0.0209(14) Uani 1 1 d . .
C54 C 0.3795(4) 1.2655(4) 0.7333(4) 0.0172(14) Uani 1 1 d . .
C55 C 0.3173(4) 1.2969(4) 0.6987(4) 0.0199(14) Uani 1 1 d . .
C62 C 0.2767(4) 1.3775(4) 0.7456(4) 0.0184(14) Uani 1 1 d . .
C67 C 0.3269(5) 1.4678(5) 0.7883(5) 0.0292(17) Uani 1 1 d . .
H67 H 0.3885 1.4781 0.7881 0.035 Uiso 1 1 calc R U
C66 C 0.2870(5) 1.5427(5) 0.8311(5) 0.0332(18) Uani 1 1 d . .
H66 H 0.3216 1.6045 0.8595 0.040 Uiso 1 1 calc R U
C65 C 0.1981(5) 1.5298(5) 0.8334(5) 0.039(2) Uani 1 1 d . .
H65 H 0.1719 1.5823 0.8626 0.047 Uiso 1 1 calc R U
C64 C 0.1477(5) 1.4409(5) 0.7935(5) 0.0363(19) Uani 1 1 d . .
H64 H 0.0863 1.4312 0.7947 0.044 Uiso 1 1 calc R U
C63 C 0.1876(5) 1.3648(5) 0.7509(5) 0.0314(17) Uani 1 1 d . .
H63 H 0.1532 1.3029 0.7250 0.038 Uiso 1 1 calc R U
C30 C 0.1735(5) 1.0347(5) 0.4760(5) 0.0298(17) Uani 1 1 d . .
H30 H 0.1702 1.0504 0.5363 0.036 Uiso 1 1 calc R U
C29 C 0.1599(4) 0.9462(5) 0.4110(4) 0.0270(16) Uani 1 1 d . .
H29 H 0.1453 0.8899 0.4182 0.032 Uiso 1 1 calc R U
C53 C 0.3511(4) 1.1827(4) 0.5901(4) 0.0221(15) Uani 1 1 d . .
H53 H 0.3524 1.1371 0.5323 0.027 Uiso 1 1 calc R U
C32 C 0.4170(5) 1.2976(5) 0.4817(5) 0.0313(17) Uani 1 1 d . .
H32 H 0.4354 1.3352 0.5429 0.038 Uiso 1 1 calc R U
C33 C 0.4704(5) 1.2791(5) 0.4204(5) 0.0320(17) Uani 1 1 d . .
H33 H 0.5320 1.3015 0.4308 0.038 Uiso 1 1 calc R U
C34 C 0.3399(5) 1.2120(5) 0.3581(5) 0.0303(17) Uani 1 1 d . .
H34 H 0.2905 1.1770 0.3141 0.036 Uiso 1 1 calc R U
C42 C 0.3590(5) 1.1940(5) 0.1602(5) 0.0291(17) Uani 1 1 d . .
C31 C 0.1893(4) 1.0435(5) 0.3559(4) 0.0259(16) Uani 1 1 d . .
H31 H 0.1993 1.0683 0.3143 0.031 Uiso 1 1 calc R U
C36 C 0.3613(4) 0.8782(5) 0.1759(4) 0.0237(15) Uani 1 1 d . .
H36 H 0.3682 0.8167 0.1671 0.028 Uiso 1 1 calc R U
C35 C 0.4244(4) 0.9460(4) 0.1752(4) 0.0201(14) Uani 1 1 d . .
H35 H 0.4830 0.9401 0.1665 0.024 Uiso 1 1 calc R U
C37 C 0.3069(4) 0.9997(4) 0.1960(4) 0.0213(15) Uani 1 1 d . .
H37 H 0.2660 1.0401 0.2034 0.026 Uiso 1 1 calc R U
C71 C 0.1062(6) 1.2401(6) 0.5503(5) 0.049(2) Uani 1 1 d . .
C72 C 0.2288(6) 1.3867(5) 0.5621(5) 0.048(2) Uani 1 1 d . .
C17 C 0.5362(4) 0.8667(4) 0.3334(4) 0.0187(14) Uani 1 1 d . .
H17A H 0.4797 0.8252 0.2995 0.022 Uiso 1 1 calc R U
H17B H 0.5585 0.9027 0.3009 0.022 Uiso 1 1 calc R U
C20 C 0.4317(4) 0.9730(4) 0.5382(4) 0.0188(14) Uani 1 1 d . .
C21 C 0.3498(4) 0.9481(5) 0.5734(4) 0.0216(15) Uani 1 1 d . .
H21A H 0.3182 1.0011 0.5906 0.026 Uiso 1 1 calc R U
H21B H 0.3106 0.8924 0.5261 0.026 Uiso 1 1 calc R U
C44 C 0.5230(5) 1.2853(5) 0.2262(5) 0.0307(17) Uani 1 1 d . .
C18 C 0.5203(4) 0.9348(4) 0.4222(4) 0.0152(13) Uani 1 1 d . .
C19 C 0.4539(4) 0.9074(4) 0.4614(4) 0.0156(13) Uani 1 1 d . .
C16 C 0.4126(4) 0.8030(4) 0.4272(4) 0.0206(14) Uani 1 1 d . .
H16A H 0.4589 0.7653 0.4113 0.025 Uiso 1 1 calc R U
H16B H 0.3863 0.7922 0.4746 0.025 Uiso 1 1 calc R U
C26 C 0.0736(6) 1.0203(7) 0.6941(5) 0.052(2) Uani 1 1 d . .
H26 H 0.0196 1.0404 0.6906 0.063 Uiso 1 1 calc R U
C27 C 0.1484(6) 1.0837(6) 0.7252(6) 0.052(2) Uani 1 1 d . .
H27 H 0.1482 1.1487 0.7434 0.062 Uiso 1 1 calc R U
C28 C 0.2262(5) 1.0533(6) 0.7303(6) 0.047(2) Uani 1 1 d . .
H28 H 0.2796 1.0984 0.7519 0.057 Uiso 1 1 calc R U
C25 C 0.0733(6) 0.9283(8) 0.6676(9) 0.111(5) Uani 1 1 d . .
H25 H 0.0198 0.8836 0.6435 0.133 Uiso 1 1 calc R U
C43 C 0.4862(4) 1.1177(5) 0.0880(5) 0.0255(16) Uani 1 1 d . .
C41 C 0.1465(6) 1.2593(6) 0.4078(6) 0.047(2) Uani 1 1 d . .
C5 C 0.2700(6) 0.5295(5) 0.3085(5) 0.043(2) Uani 1 1 d . .
H5 H 0.2105 0.5358 0.3036 0.052 Uiso 1 1 calc R U
N1 N 0.2993(3) 1.2439(4) 0.6087(3) 0.0207(12) Uani 1 1 d . .
N2 N 0.4015(3) 1.1917(3) 0.6615(3) 0.0187(12) Uani 1 1 d . .
N3 N 0.5680(3) 1.1256(3) 0.2640(3) 0.0192(12) Uani 1 1 d . .
N4 N 0.3695(3) 0.9280(4) 0.6497(3) 0.0204(12) Uani 1 1 d . .
N5 N 0.2378(3) 0.7740(3) 0.2597(3) 0.0177(11) Uani 1 1 d . .
N6 N 0.3444(3) 0.7710(3) 0.3498(3) 0.0193(12) Uani 1 1 d . .
N7 N 0.2849(3) 0.9130(4) 0.1917(3) 0.0177(11) Uani 1 1 d . .
N8 N 0.3898(3) 1.0251(4) 0.1892(3) 0.0208(12) Uani 1 1 d . .
N9 N 0.4202(4) 1.2221(4) 0.3398(4) 0.0222(12) Uani 1 1 d . .
N10 N 0.3332(4) 1.2549(4) 0.4436(3) 0.0248(13) Uani 1 1 d . .
N11 N 0.1706(3) 0.9510(4) 0.3334(3) 0.0211(12) Uani 1 1 d . .
N12 N 0.1927(3) 1.0979(4) 0.4412(3) 0.0225(12) Uani 1 1 d . .
O1 O 0.2990(4) 1.2132(4) 0.1300(4) 0.0477(15) Uani 1 1 d . .
O2 O 0.5599(4) 1.3568(4) 0.2351(4) 0.0498(16) Uani 1 1 d . .
O5 O 0.2379(5) 1.4674(4) 0.5958(4) 0.080(2) Uani 1 1 d . .
O4 O 0.0403(4) 1.2271(5) 0.5746(4) 0.074(2) Uani 1 1 d . .
O8 O 0.0600(4) 0.9526(4) 0.1272(4) 0.0509(16) Uani 1 1 d . .
O7 O -0.0219(3) 0.7467(3) 0.2151(3) 0.0354(12) Uani 1 1 d . .
O9 O 0.1329(3) 0.6856(3) 0.0103(3) 0.0330(12) Uani 1 1 d . .
O6 O 0.1076(5) 1.2647(5) 0.3505(5) 0.080(2) Uani 1 1 d . .
O3 O 0.5002(3) 1.0978(3) 0.0182(3) 0.0353(12) Uani 1 1 d . .
Re1 Re 0.45765(2) 1.16458(2) 0.20620(2) 0.02156(8) Uani 1 1 d . .
Re2 Re 0.21258(2) 1.25258(2) 0.50371(2) 0.02659(8) Uani 1 1 d . .
Re3 Re 0.15710(2) 0.84076(2) 0.19923(2) 0.01793(7) Uani 1 1 d . .
O10 O 0.2207(11) 0.7352(9) 0.4769(9) 0.210(6) Uani 1 1 d D U
C68 C 0.1927(12) 0.6693(14) 0.5020(13) 0.173(8) Uani 1 1 d D U
C70 C 0.2579(12) 0.6629(11) 0.5562(11) 0.173(7) Uani 1 1 d D U
H70A H 0.2365 0.6136 0.5746 0.259 Uiso 1 1 calc R U
H70B H 0.3079 0.6472 0.5250 0.259 Uiso 1 1 calc R U
H70C H 0.2764 0.7232 0.6082 0.259 Uiso 1 1 calc R U
C69 C 0.1074(11) 0.6273(16) 0.4647(14) 0.226(10) Uani 1 1 d D U
H69A H 0.0875 0.5784 0.4840 0.339 Uiso 1 1 calc R U
H69B H 0.0704 0.6746 0.4828 0.339 Uiso 1 1 calc R U
H69C H 0.1032 0.5989 0.4005 0.339 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
C9 C8 C7 119.1(7) . .
C12 C7 C8 120.5(7) . .
C12 C7 C13 121.6(6) . .
C8 C7 C13 117.9(6) . .
C7 C12 C11 119.6(7) . .
C12 C11 C10 120.3(8) . .
C9 C10 C11 120.4(8) . .
C10 C9 C8 120.2(8) . .
C14 C13 N5 108.8(5) . .
C14 C13 C7 126.0(6) . .
N5 C13 C7 125.2(5) . .
C13 C14 N6 105.5(5) . .
C13 C14 C4 129.8(6) . .
N6 C14 C4 124.3(6) . .
C2 C3 C4 120.2(7) . .
C5 C4 C3 117.0(6) . .
C5 C4 C14 119.5(6) . .
C3 C4 C14 123.4(6) . .
C1 C6 C5 119.5(8) . .
C2 C1 C6 119.8(8) . .
C1 C2 C3 122.1(8) . .
N6 C15 N5 111.9(5) . .
O7 C39 Re3 176.1(6) . .
O9 C38 Re3 176.4(6) . .
O8 C40 Re3 179.5(7) . .
C50 C49 C48 120.1(7) . .
C47 C48 C49 119.9(6) . .
C52 C47 C48 119.5(6) . .
C52 C47 C46 121.8(6) . .
C48 C47 C46 118.6(6) . .
C47 C52 C51 120.7(7) . .
C52 C51 C50 119.4(6) . .
C49 C50 C51 120.3(6) . .
C22 C46 N3 109.9(5) 2_676 .
C22 C46 C47 125.5(6) 2_676 .
N3 C46 C47 124.6(6) . .
C46 C22 N4 105.9(5) 2_676 .
C46 C22 C23 133.2(6) 2_676 .
N4 C22 C23 120.9(5) . .
N3 C45 N4 111.6(6) . 2_676
C24 C23 C28 117.9(7) . .
C24 C23 C22 121.0(7) . .
C28 C23 C22 121.1(6) . .
C23 C24 C25 120.1(9) . .
C56 C61 C60 122.7(7) . .
C59 C60 C61 120.2(8) . .
C60 C59 C58 119.1(8) . .
C57 C58 C59 119.9(8) . .
C58 C57 C56 121.2(7) . .
C61 C56 C57 116.9(7) . .
C61 C56 C54 125.2(6) . .
C57 C56 C54 117.9(6) . .
C55 C54 N2 105.6(5) . .
C55 C54 C56 130.5(6) . .
N2 C54 C56 123.7(5) . .
C54 C55 N1 109.5(5) . .
C54 C55 C62 127.2(6) . .
N1 C55 C62 123.2(6) . .
C67 C62 C63 118.4(6) . .
C67 C62 C55 120.7(6) . .
C63 C62 C55 120.9(6) . .
C66 C67 C62 119.6(7) . .
C65 C66 C67 121.5(7) . .
C64 C65 C66 119.8(7) . .
C65 C64 C63 119.1(7) . .
C62 C63 C64 121.5(7) . .
C29 C30 N12 109.2(6) . .
C30 C29 N11 108.9(6) . .
N1 C53 N2 112.2(5) . .
C33 C32 N10 110.2(7) . .
C32 C33 N9 108.1(7) . .
N9 C34 N10 114.9(7) . .
O1 C42 Re1 178.0(7) . .
N12 C31 N11 114.8(6) . .
C35 C36 N7 108.8(6) . .
C36 C35 N8 109.0(6) . .
N8 C37 N7 115.1(6) . .
O4 C71 Re2 175.9(8) . .
O5 C72 Re2 178.8(7) . .
N2 C17 C18 113.6(5) 2_676 .
C18 C20 C19 119.8(6) 2_676 .
C18 C20 C21 119.4(5) 2_676 .
C19 C20 C21 120.5(6) . .
N4 C21 C20 112.6(5) . .
O2 C44 Re1 177.3(7) . .
C19 C18 C20 120.0(6) . 2_676
C19 C18 C17 119.7(5) . .
C20 C18 C17 120.2(5) 2_676 .
C18 C19 C20 120.1(6) . .
C18 C19 C16 119.7(5) . .
C20 C19 C16 119.8(6) . .
N6 C16 C19 112.1(5) . .
C27 C26 C25 121.0(8) . .
C26 C27 C28 118.8(8) . .
C23 C28 C27 122.2(8) . .
C26 C25 C24 120.0(9) . .
O3 C43 Re1 173.1(6) . .
O6 C41 Re2 178.9(9) . .
C6 C5 C4 121.5(8) . .
C53 N1 C55 106.0(5) . .
C53 N1 Re2 121.2(4) . .
C55 N1 Re2 132.7(4) . .
C53 N2 C54 106.6(5) . .
C53 N2 C17 127.5(5) . 2_676
C54 N2 C17 125.8(5) . 2_676
C45 N3 C46 104.8(5) . .
C45 N3 Re1 120.9(4) . .
C46 N3 Re1 133.6(4) . .
C45 N4 C22 107.8(5) 2_676 .
C45 N4 C21 126.7(5) 2_676 .
C22 N4 C21 125.1(5) . .
C15 N5 C13 105.5(5) . .
C15 N5 Re3 121.8(4) . .
C13 N5 Re3 132.6(4) . .
C15 N6 C14 108.3(5) . .
C15 N6 C16 126.2(5) . .
C14 N6 C16 125.0(5) . .
C37 N7 C36 103.2(5) . .
C37 N7 Re3 128.4(4) . .
C36 N7 Re3 128.3(4) . .
C37 N8 C35 103.8(5) . .
C37 N8 Re1 127.5(4) . .
C35 N8 Re1 128.6(4) . .
C34 N9 C33 103.8(6) . .
C34 N9 Re1 125.7(5) . .
C33 N9 Re1 130.4(5) . .
C34 N10 C32 103.0(6) . .
C34 N10 Re2 127.0(5) . .
C32 N10 Re2 129.9(5) . .
C31 N11 C29 103.6(5) . .
C31 N11 Re3 124.9(4) . .
C29 N11 Re3 131.4(4) . .
C31 N12 C30 103.4(6) . .
C31 N12 Re2 126.3(5) . .
C30 N12 Re2 130.0(4) . .
C42 Re1 C44 88.6(3) . .
C42 Re1 C43 86.0(3) . .
C44 Re1 C43 87.5(3) . .
C42 Re1 N8 95.2(3) . .
C44 Re1 N8 176.1(3) . .
C43 Re1 N8 93.7(2) . .
C42 Re1 N3 176.4(2) . .
C44 Re1 N3 94.2(3) . .
C43 Re1 N3 96.3(2) . .
N8 Re1 N3 81.96(19) . .
C42 Re1 N9 91.2(3) . .
C44 Re1 N9 91.6(2) . .
C43 Re1 N9 177.1(2) . .
N8 Re1 N9 87.30(19) . .
N3 Re1 N9 86.58(19) . .
C41 Re2 C71 88.3(4) . .
C41 Re2 C72 87.1(3) . .
C71 Re2 C72 90.6(4) . .
C41 Re2 N12 94.4(3) . .
C71 Re2 N12 88.0(3) . .
C72 Re2 N12 177.9(3) . .
C41 Re2 N10 91.3(3) . .
C71 Re2 N10 175.5(3) . .
C72 Re2 N10 93.9(3) . .
N12 Re2 N10 87.59(19) . .
C41 Re2 N1 174.9(3) . .
C71 Re2 N1 96.7(3) . .
C72 Re2 N1 93.6(3) . .
N12 Re2 N1 85.01(19) . .
N10 Re2 N1 83.63(19) . .
C40 Re3 C39 88.5(3) . .
C40 Re3 C38 89.2(3) . .
C39 Re3 C38 88.1(3) . .
C40 Re3 N7 92.2(3) . .
C39 Re3 N7 178.0(2) . .
C38 Re3 N7 93.8(2) . .
C40 Re3 N11 91.1(3) . .
C39 Re3 N11 91.3(2) . .
C38 Re3 N11 179.3(2) . .
N7 Re3 N11 86.79(19) . .
C40 Re3 N5 173.9(3) . .
C39 Re3 N5 96.1(2) . .
C38 Re3 N5 95.0(2) . .
N7 Re3 N5 83.13(18) . .
N11 Re3 N5 84.76(19) . .
O10 C68 C70 110.1(19) . .
O10 C68 C69 110(2) . .
C70 C68 C69 139(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C8 C9 1.395(10) .
C8 C7 1.399(9) .
C7 C12 1.373(9) .
C7 C13 1.492(9) .
C12 C11 1.383(10) .
C11 C10 1.390(11) .
C10 C9 1.361(11) .
C13 C14 1.367(9) .
C13 N5 1.397(7) .
C14 N6 1.384(8) .
C14 C4 1.469(8) .
C3 C2 1.362(10) .
C3 C4 1.401(9) .
C4 C5 1.391(10) .
C6 C1 1.370(12) .
C6 C5 1.382(10) .
C1 C2 1.347(11) .
C15 N6 1.316(7) .
C15 N5 1.322(8) .
C39 O7 1.139(7) .
C39 Re3 1.914(7) .
C38 O9 1.152(7) .
C38 Re3 1.927(7) .
C40 O8 1.155(8) .
C40 Re3 1.885(7) .
C49 C50 1.363(9) .
C49 C48 1.394(9) .
C48 C47 1.379(9) .
C47 C52 1.376(9) .
C47 C46 1.478(8) .
C52 C51 1.383(9) .
C51 C50 1.385(9) .
C46 C22 1.349(8) 2_676
C46 N3 1.401(8) .
C22 C46 1.349(8) 2_676
C22 N4 1.381(7) .
C22 C23 1.489(9) .
C45 N3 1.326(7) .
C45 N4 1.339(8) 2_676
C23 C24 1.354(11) .
C23 C28 1.358(9) .
C24 C25 1.397(13) .
C61 C56 1.370(10) .
C61 C60 1.382(10) .
C60 C59 1.361(11) .
C59 C58 1.409(11) .
C58 C57 1.376(10) .
C57 C56 1.409(9) .
C56 C54 1.479(8) .
C54 C55 1.353(9) .
C54 N2 1.407(7) .
C55 N1 1.382(8) .
C55 C62 1.468(8) .
C62 C67 1.388(9) .
C62 C63 1.389(9) .
C67 C66 1.383(9) .
C66 C65 1.377(10) .
C65 C64 1.370(10) .
C64 C63 1.396(9) .
C30 C29 1.356(9) .
C30 N12 1.368(8) .
C29 N11 1.364(8) .
C53 N1 1.311(8) .
C53 N2 1.332(8) .
C32 C33 1.344(10) .
C32 N10 1.354(9) .
C33 N9 1.379(9) .
C34 N9 1.315(8) .
C34 N10 1.339(8) .
C42 O1 1.171(8) .
C42 Re1 1.876(7) .
C31 N12 1.331(8) .
C31 N11 1.338(8) .
C36 C35 1.353(9) .
C36 N7 1.386(8) .
C35 N8 1.381(8) .
C37 N8 1.325(8) .
C37 N7 1.341(7) .
C71 O4 1.157(10) .
C71 Re2 1.909(10) .
C72 O5 1.150(9) .
C72 Re2 1.914(8) .
C17 N2 1.462(7) 2_676
C17 C18 1.511(8) .
C20 C18 1.397(8) 2_676
C20 C19 1.398(8) .
C20 C21 1.517(8) .
C21 N4 1.471(7) .
C44 O2 1.140(8) .
C44 Re1 1.918(7) .
C18 C19 1.382(8) .
C18 C20 1.397(8) 2_676
C19 C16 1.530(8) .
C16 N6 1.476(8) .
C26 C27 1.334(12) .
C26 C25 1.342(13) .
C27 C28 1.381(10) .
C43 O3 1.135(8) .
C43 Re1 1.936(7) .
C41 O6 1.143(9) .
C41 Re2 1.902(8) .
N1 Re2 2.210(5) .
N2 C17 1.462(7) 2_676
N3 Re1 2.205(5) .
N4 C45 1.339(8) 2_676
N5 Re3 2.203(5) .
N7 Re3 2.190(5) .
N8 Re1 2.205(5) .
N9 Re1 2.219(5) .
N10 Re2 2.208(6) .
N11 Re3 2.191(5) .
N12 Re2 2.202(5) .
O10 C68 1.316(12) .
C68 C70 1.359(15) .
C68 C69 1.371(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.017 0.017 547 143 ' '
2 0.390 0.044 0.381 9 1 ' '
3 0.500 0.500 0.500 41 5 ' '
4 0.610 0.956 0.619 9 1 ' '
