#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107179.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_7107179
loop_
_publ_author_name
'Jinsong Hu'
'Ling Qin'
'Mingdao Zhang'
'Xiaoqiang Yao'
'Yizhi Li'
'Zijian Guo'
'Hegen Zheng'
'Ziling Xue'
_publ_section_title
;
 Three self-penetrated, interlocked, and polycatenated supramolecular
 isomers via one-pot synthesis and crystallization
;
_journal_name_full               Chem.Commun.
_journal_page_first              681
_journal_paper_doi               10.1039/c1cc16147d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C59 H40 Cd2 F12 N4 O12'
_chemical_formula_sum            'C59 H40 Cd2 F12 N4 O12'
_chemical_formula_weight         1449.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.820(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.472(3)
_cell_length_b                   14.387(3)
_cell_length_c                   29.279(6)
_cell_measurement_reflns_used    7811
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.50
_cell_volume                     6923(2)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12177
_refine_ls_number_restraints     1288
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                8442
_reflns_number_total             12177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16147d.txt
_cod_data_source_block           hh
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.9508(4) 0.2834(5) 0.6548(2) 0.0573(15) Uani 1 1 d U
C2 C 0.9391(4) 0.2883(4) 0.60377(19) 0.0550(15) Uani 1 1 d U
C3 C 0.9074(4) 0.3652(5) 0.5820(2) 0.0641(17) Uani 1 1 d U
H3 H 0.8939 0.4167 0.5992 0.077 Uiso 1 1 calc R
C4 C 0.9595(4) 0.2144(5) 0.5777(2) 0.0699(18) Uani 1 1 d U
H4 H 0.9813 0.1614 0.5920 0.084 Uiso 1 1 calc R
C5 C 0.9485(4) 0.2166(5) 0.5311(2) 0.0715(18) Uani 1 1 d U
H5 H 0.9640 0.1658 0.5140 0.086 Uiso 1 1 calc R
C6 C 0.8952(4) 0.3677(5) 0.5354(2) 0.0656(16) Uani 1 1 d U
H6 H 0.8733 0.4208 0.5213 0.079 Uiso 1 1 calc R
C7 C 0.9147(4) 0.2934(5) 0.50920(19) 0.0607(16) Uani 1 1 d U
C8 C 0.9013(4) 0.3024(5) 0.45656(19) 0.0657(16) Uani 1 1 d U
C9 C 0.8141(4) 0.3386(4) 0.44273(18) 0.0539(14) Uani 1 1 d U
C10 C 0.7965(4) 0.3946(5) 0.40581(19) 0.0606(15) Uani 1 1 d U
H10 H 0.8385 0.4142 0.3884 0.073 Uiso 1 1 calc R
C11 C 0.7184(4) 0.4227(4) 0.39374(19) 0.0573(15) Uani 1 1 d U
H11 H 0.7078 0.4596 0.3680 0.069 Uiso 1 1 calc R
C12 C 0.6558(4) 0.3964(4) 0.41974(18) 0.0490(14) Uani 1 1 d U
C13 C 0.6732(4) 0.3413(4) 0.45666(19) 0.0600(16) Uani 1 1 d U
H13 H 0.6314 0.3231 0.4746 0.072 Uiso 1 1 calc R
C14 C 0.7513(4) 0.3117(5) 0.4682(2) 0.0634(16) Uani 1 1 d U
H14 H 0.7616 0.2732 0.4934 0.076 Uiso 1 1 calc R
C15 C -0.0984(4) 0.7956(5) 0.6994(2) 0.0580(16) Uani 1 1 d U
C16 C -0.1589(4) 0.8250(4) 0.6637(2) 0.0561(15) Uani 1 1 d U
C17 C -0.2164(5) 0.8912(5) 0.6717(2) 0.0742(19) Uani 1 1 d U
H17 H -0.2208 0.9138 0.7012 0.089 Uiso 1 1 calc R
C18 C 0.5708(4) 0.4302(4) 0.4083(2) 0.0559(15) Uani 1 1 d U
C19 C -0.2067(5) 0.8240(5) 0.5848(3) 0.091(2) Uani 1 1 d U
H19 H -0.2031 0.8002 0.5554 0.109 Uiso 1 1 calc R
C20 C -0.1573(5) 0.7890(5) 0.6202(2) 0.0748(19) Uani 1 1 d U
H20 H -0.1223 0.7402 0.6148 0.090 Uiso 1 1 calc R
C21 C -0.2617(5) 0.8939(5) 0.5920(3) 0.090(2) Uani 1 1 d U
C22 C -0.3211(6) 0.9337(5) 0.5546(3) 0.108 Uani 1 1 d DU
C23 C -0.3350(6) 1.0384(5) 0.5627(3) 0.102(2) Uani 1 1 d U
C24 C -0.2705(5) 1.0956(5) 0.5739(3) 0.093(2) Uani 1 1 d U
H24 H -0.2182 1.0711 0.5769 0.112 Uiso 1 1 calc R
C25 C -0.2822(5) 1.1889(5) 0.5808(2) 0.0737(19) Uani 1 1 d U
H25 H -0.2377 1.2259 0.5900 0.088 Uiso 1 1 calc R
C26 C -0.4110(6) 1.0775(6) 0.5544(3) 0.116(3) Uani 1 1 d U
H26 H -0.4552 1.0406 0.5447 0.140 Uiso 1 1 calc R
C27 C -0.4209(5) 1.1734(5) 0.5606(3) 0.103(3) Uani 1 1 d U
H27 H -0.4722 1.1997 0.5551 0.124 Uiso 1 1 calc R
C28 C -0.3569(5) 1.2287(4) 0.5745(2) 0.0676(18) Uani 1 1 d U
C29 C -0.3709(5) 1.3306(4) 0.5819(2) 0.0589(16) Uani 1 1 d U
C30 C -0.3975(9) 0.8826(10) 0.5519(6) 0.173 Uani 1 1 d DU
C31 C -0.2824(9) 0.9290(12) 0.5097(6) 0.173 Uani 1 1 d DU
C32 C 0.9670(5) 0.3682(7) 0.4410(2) 0.081(2) Uani 1 1 d U
C33 C 0.9084(6) 0.2089(7) 0.4321(3) 0.087(2) Uani 1 1 d U
C34 C 0.3953(4) 0.3994(4) 0.5066(2) 0.066 Uani 1 1 d U
H34 H 0.4514 0.3995 0.5047 0.079 Uiso 1 1 calc R
C35 C 0.3636(4) 0.3632(4) 0.5457(2) 0.061 Uani 1 1 d U
H35 H 0.3979 0.3397 0.5694 0.073 Uiso 1 1 calc R
C36 C 0.2690(4) 0.4322(4) 0.4762(2) 0.0579(16) Uani 1 1 d U
H36 H 0.2358 0.4570 0.4523 0.069 Uiso 1 1 calc R
C37 C 0.2321(4) 0.3978(4) 0.51221(19) 0.0555(15) Uani 1 1 d U
H37 H 0.1758 0.3976 0.5128 0.067 Uiso 1 1 calc R
C38 C 0.2819(4) 0.3625(4) 0.5487(2) 0.059 Uani 1 1 d U
C39 C 0.0659(4) 0.5774(4) 0.7116(2) 0.0576(15) Uani 1 1 d U
H39 H 0.0100 0.5858 0.7066 0.069 Uiso 1 1 calc R
C40 C 0.1879(4) 0.6299(5) 0.7417(2) 0.0622(16) Uani 1 1 d U
H40 H 0.2184 0.6742 0.7584 0.075 Uiso 1 1 calc R
C41 C 0.2270(4) 0.5542(4) 0.7263(2) 0.0584(15) Uani 1 1 d U
H41 H 0.2831 0.5483 0.7317 0.070 Uiso 1 1 calc R
C42 C 0.0988(4) 0.4987(4) 0.69555(19) 0.0527(14) Uani 1 1 d U
H42 H 0.0665 0.4541 0.6802 0.063 Uiso 1 1 calc R
C43 C 0.1831(4) 0.4863(4) 0.70276(19) 0.0510(14) Uani 1 1 d U
C44 C 0.2796(4) 0.1542(4) 0.76980(19) 0.0554(15) Uani 1 1 d U
C45 C 0.3594(4) 0.1659(5) 0.7816(2) 0.080(2) Uani 1 1 d U
H45 H 0.3922 0.2007 0.7634 0.095 Uiso 1 1 calc R
C46 C 0.2344(4) 0.1015(5) 0.7976(2) 0.0644(17) Uani 1 1 d U
H46 H 0.1792 0.0920 0.7905 0.077 Uiso 1 1 calc R
C47 C 0.2719(4) 0.0635(4) 0.8359(2) 0.0605(16) Uani 1 1 d U
H47 H 0.2407 0.0272 0.8544 0.073 Uiso 1 1 calc R
C48 C 0.3908(4) 0.1251(5) 0.8213(2) 0.080(2) Uani 1 1 d U
H48 H 0.4458 0.1341 0.8294 0.096 Uiso 1 1 calc R
C49 C 0.1784(4) 0.0261(4) 0.6693(2) 0.0634(16) Uani 1 1 d U
C50 C 0.0945(5) 0.0239(5) 0.6755(3) 0.093(2) Uani 1 1 d U
H50 H 0.0602 0.0703 0.6633 0.112 Uiso 1 1 calc RD
C51 C 0.2218(5) -0.0476(5) 0.6846(3) 0.093(2) Uani 1 1 d U
H51 H 0.2771 -0.0516 0.6801 0.111 Uiso 1 1 calc R
C52 C 0.0658(5) -0.0443(5) 0.6987(3) 0.089(2) Uani 1 1 d U
H52 H 0.0109 -0.0417 0.7041 0.107 Uiso 1 1 calc R
C53 C 0.1830(5) -0.1176(5) 0.7072(3) 0.093(2) Uani 1 1 d U
H53 H 0.2138 -0.1687 0.7173 0.111 Uiso 1 1 calc R
C54 C 0.1772(4) 0.3364(4) 0.66964(19) 0.0508(14) Uani 1 1 d U
H54A H 0.1444 0.3557 0.6425 0.061 Uiso 1 1 calc R
H54B H 0.1410 0.3142 0.6921 0.061 Uiso 1 1 calc R
C55 C 0.2924(4) 0.2920(4) 0.62218(17) 0.0489(14) Uani 1 1 d U
H55A H 0.3289 0.3394 0.6351 0.059 Uiso 1 1 calc R
H55B H 0.3246 0.2403 0.6122 0.059 Uiso 1 1 calc R
C56 C 0.2894(4) 0.2312(4) 0.69904(19) 0.0575(15) Uani 1 1 d U
H56A H 0.3298 0.1868 0.6902 0.069 Uiso 1 1 calc R
H56B H 0.3174 0.2851 0.7123 0.069 Uiso 1 1 calc R
C57 C 0.1814(4) 0.1820(4) 0.6395(2) 0.0654(17) Uani 1 1 d U
H57A H 0.1309 0.1833 0.6548 0.078 Uiso 1 1 calc R
H57B H 0.1683 0.1915 0.6071 0.078 Uiso 1 1 calc R
C58 C 0.2350(4) 0.2597(4) 0.65756(18) 0.0485(13) Uani 1 1 d U
C60 C -0.2683(5) 0.9247(5) 0.6359(3) 0.089(2) Uani 1 1 d U
H60 H -0.3078 0.9684 0.6418 0.107 Uiso 1 1 calc R
Cd1 Cd 0.41048(3) 0.48914(3) 0.410806(13) 0.04646(15) Uani 1 1 d .
Cd2 Cd 0.03883(3) 0.77231(3) 0.753169(14) 0.05333(16) Uani 1 1 d .
F1 F 0.9534(3) 0.4551(4) 0.45287(15) 0.1008(14) Uani 1 1 d U
F2 F 0.9749(3) 0.3671(4) 0.39643(13) 0.1131(17) Uani 1 1 d .
F3 F 1.0398(3) 0.3461(4) 0.46064(15) 0.1227(19) Uani 1 1 d .
F4 F 0.8874(3) 0.2165(4) 0.38794(13) 0.122(2) Uani 1 1 d .
F5 F 0.8597(3) 0.1451(3) 0.44886(16) 0.1041(15) Uani 1 1 d .
F6 F 0.9831(3) 0.1739(4) 0.43534(15) 0.128(2) Uani 1 1 d .
F7 F -0.3788(5) 0.7857(4) 0.5518(3) 0.210(4) Uani 1 1 d U
F8 F -0.4362(4) 0.8896(4) 0.5896(3) 0.188(3) Uani 1 1 d U
F9 F -0.4486(6) 0.8914(5) 0.5187(3) 0.258(4) Uani 1 1 d U
F10 F -0.2821(6) 0.8409(4) 0.4904(2) 0.216(4) Uani 1 1 d U
F11 F -0.3314(7) 0.9759(5) 0.4761(2) 0.254(4) Uani 1 1 d U
F12 F -0.2110(6) 0.9573(4) 0.50758(17) 0.202(4) Uani 1 1 d .
N1 N 0.3487(3) 0.4338(3) 0.47191(14) 0.0459(11) Uani 1 1 d .
N2 N 0.1090(3) 0.6443(3) 0.73422(16) 0.0569(13) Uani 1 1 d .
N3 N 0.3492(3) 0.0747(3) 0.84859(15) 0.0580(13) Uani 1 1 d .
N4 N 0.1065(4) -0.1164(4) 0.71512(17) 0.0636(14) Uani 1 1 d .
O1 O 0.5188(3) 0.4109(3) 0.43569(16) 0.0759(13) Uani 1 1 d .
O2 O 0.5543(3) 0.4770(4) 0.37394(16) 0.0789(14) Uani 1 1 d .
O3 O 0.9232(3) 0.3480(4) 0.67757(14) 0.0842(15) Uani 1 1 d .
O4 O 0.9864(3) 0.2174(3) 0.67394(14) 0.0713(13) Uani 1 1 d .
O5 O -0.4394(3) 1.3629(3) 0.57380(17) 0.0779(14) Uani 1 1 d .
O6 O -0.3123(3) 1.3794(3) 0.59561(15) 0.0700(12) Uani 1 1 d .
O7 O -0.0560(3) 0.7251(3) 0.69330(15) 0.0745(13) Uani 1 1 d .
O8 O -0.0862(3) 0.8451(3) 0.73422(14) 0.0697(12) Uani 1 1 d .
O9 O 0.2428(2) 0.3290(3) 0.58432(12) 0.0522(10) Uani 1 1 d .
O10 O 0.2240(2) 0.4132(3) 0.68790(13) 0.0569(10) Uani 1 1 d .
O11 O 0.2186(3) 0.0931(3) 0.64626(16) 0.0738(13) Uani 1 1 d .
O12 O 0.2394(2) 0.1904(3) 0.73152(13) 0.0607(11) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O4 C1 O3 120.7(6) . .
O4 C1 C2 121.1(6) . .
O3 C1 C2 118.2(6) . .
O4 C1 Cd2 60.2(3) . 2_646
O3 C1 Cd2 60.7(3) . 2_646
C2 C1 Cd2 176.2(4) . 2_646
C4 C2 C3 118.3(6) . .
C4 C2 C1 120.2(6) . .
C3 C2 C1 121.6(6) . .
C2 C3 C6 120.9(6) . .
C2 C3 H3 119.6 . .
C6 C3 H3 119.6 . .
C2 C4 C5 121.3(6) . .
C2 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C7 120.4(6) . .
C4 C5 H5 119.8 . .
C7 C5 H5 119.8 . .
C3 C6 C7 121.1(6) . .
C3 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C5 118.0(5) . .
C6 C7 C8 118.1(6) . .
C5 C7 C8 123.8(6) . .
C33 C8 C32 109.0(7) . .
C33 C8 C7 112.5(6) . .
C32 C8 C7 106.9(6) . .
C33 C8 C9 105.6(6) . .
C32 C8 C9 112.0(6) . .
C7 C8 C9 110.8(5) . .
C10 C9 C14 118.0(6) . .
C10 C9 C8 123.2(6) . .
C14 C9 C8 118.8(5) . .
C9 C10 C11 121.6(6) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C12 120.1(5) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 118.4(6) . .
C13 C12 C18 120.9(5) . .
C11 C12 C18 120.7(5) . .
C12 C13 C14 121.4(6) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C9 C14 C13 120.4(6) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O8 C15 O7 121.2(6) . .
O8 C15 C16 119.1(6) . .
O7 C15 C16 119.5(6) . .
O8 C15 Cd2 60.7(3) . .
O7 C15 Cd2 61.8(3) . .
C16 C15 Cd2 164.5(5) . .
C20 C16 C17 118.3(6) . .
C20 C16 C15 120.1(6) . .
C17 C16 C15 121.5(6) . .
C16 C17 C60 120.3(6) . .
C16 C17 H17 119.8 . .
C60 C17 H17 119.8 . .
O2 C18 O1 121.8(6) . .
O2 C18 C12 121.0(6) . .
O1 C18 C12 117.2(6) . .
C20 C19 C21 120.9(7) . .
C20 C19 H19 119.6 . .
C21 C19 H19 119.6 . .
C19 C20 C16 121.0(6) . .
C19 C20 H20 119.5 . .
C16 C20 H20 119.5 . .
C60 C21 C19 118.3(7) . .
C60 C21 C22 117.7(7) . .
C19 C21 C22 123.8(7) . .
C30 C22 C31 110.3(11) . .
C30 C22 C21 111.0(9) . .
C31 C22 C21 108.8(9) . .
C30 C22 C23 111.3(9) . .
C31 C22 C23 104.7(10) . .
C21 C22 C23 110.4(6) . .
C24 C23 C26 118.6(7) . .
C24 C23 C22 120.2(8) . .
C26 C23 C22 120.9(8) . .
C23 C24 C25 120.7(8) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C28 C25 C24 121.8(7) . .
C28 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C23 C26 C27 119.4(8) . .
C23 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 121.2(8) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C25 C28 C27 118.1(7) . .
C25 C28 C29 122.6(7) . .
C27 C28 C29 119.3(7) . .
O5 C29 O6 122.3(6) . .
O5 C29 C28 119.3(6) . .
O6 C29 C28 118.4(6) . .
O5 C29 Cd1 54.9(3) . 3_576
O6 C29 Cd1 67.4(3) . 3_576
C28 C29 Cd1 173.9(5) . 3_576
F9 C30 F8 107.8(14) . .
F9 C30 F7 103.4(11) . .
F8 C30 F7 101.1(12) . .
F9 C30 C22 121.8(14) . .
F8 C30 C22 112.5(13) . .
F7 C30 C22 107.9(11) . .
F12 C31 F10 104.3(13) . .
F12 C31 F11 107.9(15) . .
F10 C31 F11 99.8(11) . .
F12 C31 C22 119.1(13) . .
F10 C31 C22 114.3(13) . .
F11 C31 C22 109.7(11) . .
F2 C32 F1 107.5(7) . .
F2 C32 F3 106.2(6) . .
F1 C32 F3 106.0(7) . .
F2 C32 C8 113.9(7) . .
F1 C32 C8 111.8(6) . .
F3 C32 C8 110.9(7) . .
F4 C33 F6 106.5(7) . .
F4 C33 F5 107.0(7) . .
F6 C33 F5 106.8(8) . .
F4 C33 C8 111.3(7) . .
F6 C33 C8 113.5(7) . .
F5 C33 C8 111.4(7) . .
N1 C34 C35 122.7(6) . .
N1 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C38 C35 C34 119.1(6) . .
C38 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
N1 C36 C37 125.6(5) . .
N1 C36 H36 117.2 . .
C37 C36 H36 117.2 . .
C36 C37 C38 117.4(6) . .
C36 C37 H37 121.3 . .
C38 C37 H37 121.3 . .
O9 C38 C35 125.4(6) . .
O9 C38 C37 115.8(6) . .
C35 C38 C37 118.8(5) . .
N2 C39 C42 124.1(6) . .
N2 C39 H39 118.0 . .
C42 C39 H39 118.0 . .
N2 C40 C41 123.7(6) . .
N2 C40 H40 118.2 . .
C41 C40 H40 118.2 . .
C40 C41 C43 119.4(6) . .
C40 C41 H41 120.3 . .
C43 C41 H41 120.3 . .
C39 C42 C43 118.0(6) . .
C39 C42 H42 121.0 . .
C43 C42 H42 121.0 . .
O10 C43 C41 117.6(6) . .
O10 C43 C42 124.4(6) . .
C41 C43 C42 118.0(6) . .
C45 C44 O12 125.1(6) . .
C45 C44 C46 118.4(6) . .
O12 C44 C46 116.5(6) . .
C44 C45 C48 118.0(6) . .
C44 C45 H45 121.0 . .
C48 C45 H45 121.0 . .
C47 C46 C44 118.6(6) . .
C47 C46 H46 120.7 . .
C44 C46 H46 120.7 . .
N3 C47 C46 124.2(6) . .
N3 C47 H47 117.9 . .
C46 C47 H47 117.9 . .
N3 C48 C45 124.9(7) . .
N3 C48 H48 117.5 . .
C45 C48 H48 117.5 . .
C51 C49 O11 117.1(7) . .
C51 C49 C50 116.5(7) . .
O11 C49 C50 126.2(6) . .
C52 C50 C49 118.6(7) . .
C52 C50 H50 120.7 . .
C49 C50 H50 120.7 . .
C49 C51 C53 118.9(8) . .
C49 C51 H51 120.6 . .
C53 C51 H51 120.6 . .
C50 C52 N4 126.6(8) . .
C50 C52 H52 116.7 . .
N4 C52 H52 116.7 . .
N4 C53 C51 124.1(7) . .
N4 C53 H53 117.9 . .
C51 C53 H53 117.9 . .
O10 C54 C58 108.6(5) . .
O10 C54 H54A 110.0 . .
C58 C54 H54A 110.0 . .
O10 C54 H54B 110.0 . .
C58 C54 H54B 110.0 . .
H54A C54 H54B 108.3 . .
O9 C55 C58 107.0(4) . .
O9 C55 H55A 110.3 . .
C58 C55 H55A 110.3 . .
O9 C55 H55B 110.3 . .
C58 C55 H55B 110.3 . .
H55A C55 H55B 108.6 . .
O12 C56 C58 108.0(5) . .
O12 C56 H56A 110.1 . .
C58 C56 H56A 110.1 . .
O12 C56 H56B 110.1 . .
C58 C56 H56B 110.1 . .
H56A C56 H56B 108.4 . .
O11 C57 C58 112.4(5) . .
O11 C57 H57A 109.1 . .
C58 C57 H57A 109.1 . .
O11 C57 H57B 109.1 . .
C58 C57 H57B 109.1 . .
H57A C57 H57B 107.9 . .
C57 C58 C54 105.1(5) . .
C57 C58 C56 112.6(5) . .
C54 C58 C56 110.9(5) . .
C57 C58 C55 111.5(5) . .
C54 C58 C55 111.4(5) . .
C56 C58 C55 105.5(5) . .
C21 C60 C17 120.8(7) . .
C21 C60 H60 119.6 . .
C17 C60 H60 119.6 . .
O1 Cd1 O5 105.41(18) . 3_576
O1 Cd1 N3 112.06(19) . 4_565
O5 Cd1 N3 129.94(18) 3_576 4_565
O1 Cd1 N1 87.45(17) . .
O5 Cd1 N1 106.16(18) 3_576 .
N3 Cd1 N1 107.45(18) 4_565 .
O1 Cd1 O6 157.81(17) . 3_576
O5 Cd1 O6 54.29(15) 3_576 3_576
N3 Cd1 O6 89.69(17) 4_565 3_576
N1 Cd1 O6 90.16(16) . 3_576
O1 Cd1 C29 131.7(2) . 3_576
O5 Cd1 C29 26.93(18) 3_576 3_576
N3 Cd1 C29 111.40(19) 4_565 3_576
N1 Cd1 C29 98.75(18) . 3_576
O6 Cd1 C29 27.36(17) 3_576 3_576
N2 Cd2 N4 100.2(2) . 1_565
N2 Cd2 O4 94.22(17) . 2_656
N4 Cd2 O4 143.56(18) 1_565 2_656
N2 Cd2 O8 139.50(18) . .
N4 Cd2 O8 91.21(19) 1_565 .
O4 Cd2 O8 99.21(16) 2_656 .
N2 Cd2 O3 118.54(19) . 2_656
N4 Cd2 O3 89.18(18) 1_565 2_656
O4 Cd2 O3 54.70(16) 2_656 2_656
O8 Cd2 O3 100.19(17) . 2_656
N2 Cd2 O7 84.69(17) . .
N4 Cd2 O7 99.16(19) 1_565 .
O4 Cd2 O7 115.47(17) 2_656 .
O8 Cd2 O7 55.04(15) . .
O3 Cd2 O7 153.69(18) 2_656 .
N2 Cd2 C15 112.4(2) . .
N4 Cd2 C15 92.6(2) 1_565 .
O4 Cd2 C15 112.49(18) 2_656 .
O8 Cd2 C15 27.64(16) . .
O3 Cd2 C15 127.8(2) 2_656 .
O7 Cd2 C15 27.76(16) . .
N2 Cd2 C1 107.10(18) . 2_656
N4 Cd2 C1 116.5(2) 1_565 2_656
O4 Cd2 C1 27.17(16) 2_656 2_656
O8 Cd2 C1 101.93(17) . 2_656
O3 Cd2 C1 27.56(17) 2_656 2_656
O7 Cd2 C1 138.80(19) . 2_656
C15 Cd2 C1 125.0(2) . 2_656
C34 N1 C36 116.4(5) . .
C34 N1 Cd1 118.0(4) . .
C36 N1 Cd1 125.5(4) . .
C40 N2 C39 116.8(5) . .
C40 N2 Cd2 126.9(4) . .
C39 N2 Cd2 116.3(4) . .
C48 N3 C47 115.7(5) . .
C48 N3 Cd1 120.2(4) . 4_566
C47 N3 Cd1 124.1(4) . 4_566
C53 N4 C52 115.1(6) . .
C53 N4 Cd2 126.2(5) . 1_545
C52 N4 Cd2 118.7(5) . 1_545
C18 O1 Cd1 104.6(4) . .
C1 O3 Cd2 91.8(4) . 2_646
C1 O4 Cd2 92.7(4) . 2_646
C29 O5 Cd1 98.1(4) . 3_576
C29 O6 Cd1 85.3(4) . 3_576
C15 O7 Cd2 90.5(4) . .
C15 O8 Cd2 91.7(4) . .
C38 O9 C55 116.9(5) . .
C43 O10 C54 117.4(5) . .
C49 O11 C57 118.7(5) . .
C44 O12 C56 115.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.231(7) .
C1 O3 1.247(7) .
C1 C2 1.495(8) .
C1 Cd2 2.693(6) 2_646
C2 C4 1.363(8) .
C2 C3 1.364(8) .
C3 C6 1.366(8) .
C3 H3 0.9300 .
C4 C5 1.366(8) .
C4 H4 0.9300 .
C5 C7 1.377(8) .
C5 H5 0.9300 .
C6 C7 1.367(8) .
C6 H6 0.9300 .
C7 C8 1.548(8) .
C8 C33 1.532(10) .
C8 C32 1.530(10) .
C8 C9 1.556(8) .
C9 C10 1.364(8) .
C9 C14 1.370(8) .
C10 C11 1.372(8) .
C10 H10 0.9300 .
C11 C12 1.376(8) .
C11 H11 0.9300 .
C12 C13 1.356(8) .
C12 C18 1.498(8) .
C13 C14 1.376(8) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O8 1.247(7) .
C15 O7 1.252(7) .
C15 C16 1.459(8) .
C15 Cd2 2.688(7) .
C16 C20 1.376(8) .
C16 C17 1.375(9) .
C17 C60 1.394(9) .
C17 H17 0.9300 .
C18 O2 1.226(7) .
C18 O1 1.243(7) .
C19 C20 1.371(9) .
C19 C21 1.380(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C60 1.368(10) .
C21 C22 1.530(9) .
C22 C30 1.455(13) .
C22 C31 1.499(15) .
C22 C23 1.545(10) .
C23 C24 1.366(11) .
C23 C26 1.379(11) .
C24 C25 1.373(9) .
C24 H24 0.9300 .
C25 C28 1.358(9) .
C25 H25 0.9300 .
C26 C27 1.402(10) .
C26 H26 0.9300 .
C27 C28 1.363(10) .
C27 H27 0.9300 .
C28 C29 1.502(9) .
C29 O5 1.229(8) .
C29 O6 1.239(7) .
C29 Cd1 2.686(6) 3_576
C30 F9 1.250(14) .
C30 F8 1.313(18) .
C30 F7 1.428(14) .
C31 F12 1.250(16) .
C31 F10 1.389(16) .
C31 F11 1.404(16) .
C32 F2 1.319(8) .
C32 F1 1.321(9) .
C32 F3 1.334(8) .
C33 F4 1.320(8) .
C33 F6 1.327(9) .
C33 F5 1.335(10) .
C34 N1 1.328(7) .
C34 C35 1.390(8) .
C34 H34 0.9300 .
C35 C38 1.354(8) .
C35 H35 0.9300 .
C36 N1 1.328(7) .
C36 C37 1.345(8) .
C36 H36 0.9300 .
C37 C38 1.398(8) .
C37 H37 0.9300 .
C38 O9 1.350(6) .
C39 N2 1.344(7) .
C39 C42 1.353(8) .
C39 H39 0.9300 .
C40 N2 1.320(8) .
C40 C41 1.359(8) .
C40 H40 0.9300 .
C41 C43 1.373(8) .
C41 H41 0.9300 .
C42 C43 1.402(8) .
C42 H42 0.9300 .
C43 O10 1.337(7) .
C44 C45 1.347(9) .
C44 O12 1.366(6) .
C44 C46 1.369(8) .
C45 C48 1.372(8) .
C45 H45 0.9300 .
C46 C47 1.359(8) .
C46 H46 0.9300 .
C47 N3 1.312(7) .
C47 H47 0.9300 .
C48 N3 1.306(7) .
C48 H48 0.9300 .
C49 C51 1.339(9) .
C49 O11 1.372(7) .
C49 C50 1.407(10) .
C50 C52 1.300(9) .
C50 H50 0.9300 .
C51 C53 1.384(10) .
C51 H51 0.9300 .
C52 N4 1.309(8) .
C52 H52 0.9300 .
C53 N4 1.298(9) .
C53 H53 0.9300 .
C54 O10 1.429(7) .
C54 C58 1.515(8) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O9 1.434(6) .
C55 C58 1.521(8) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 O12 1.425(6) .
C56 C58 1.517(8) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 O11 1.427(7) .
C57 C58 1.499(8) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C60 H60 0.9300 .
Cd1 O1 2.193(4) .
Cd1 O5 2.221(4) 3_576
Cd1 N3 2.221(5) 4_565
Cd1 N1 2.261(4) .
Cd1 O6 2.488(4) 3_576
Cd1 C29 2.686(6) 3_576
Cd2 N2 2.263(5) .
Cd2 N4 2.283(5) 1_565
Cd2 O4 2.339(4) 2_656
Cd2 O8 2.344(5) .
Cd2 O3 2.349(4) 2_656
Cd2 O7 2.368(5) .
Cd2 C1 2.693(6) 2_656
N3 Cd1 2.221(5) 4_566
N4 Cd2 2.283(5) 1_545
O3 Cd2 2.349(4) 2_646
O4 Cd2 2.339(4) 2_646
O5 Cd1 2.221(4) 3_576
O6 Cd1 2.488(4) 3_576
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 0.500 -0.045 0.250 676 118 ' '
2 0.000 0.000 0.500 135 9 ' '
3 0.500 0.015 0.750 676 118 ' '
4 0.127 0.218 0.518 12 1 ' '
5 0.126 0.284 0.018 12 1 ' '
6 1.000 0.500 0.000 134 9 ' '
7 0.873 0.718 0.982 12 1 ' '
8 0.873 0.782 0.482 11 1 ' '
