#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107181.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_7107181
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           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.697(3)
_cell_length_b                   18.053(2)
_cell_length_c                   41.176(6)
_cell_measurement_reflns_used    7766
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.25
_cell_volume                     15671(4)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            41961
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         15392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                8586
_reflns_number_total             15392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16147d.txt
_cod_data_source_block           hjsa
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.3833(2) 0.7141(3) 0.25547(12) 0.0653(13) Uani 1 1 d .
H1 H 0.3646 0.7355 0.2350 0.078 Uiso 1 1 calc R
C2 C 0.4345(2) 0.7503(3) 0.27597(12) 0.0637(13) Uani 1 1 d .
H2 H 0.4495 0.7947 0.2693 0.076 Uiso 1 1 calc R
C3 C 0.4620(2) 0.7197(3) 0.30582(12) 0.0597(12) Uani 1 1 d .
C4 C 0.4357(3) 0.6545(3) 0.31590(13) 0.0797(16) Uani 1 1 d .
H4 H 0.4515 0.6337 0.3369 0.096 Uiso 1 1 calc R
C5 C 0.3864(3) 0.6238(3) 0.29368(14) 0.0794(16) Uani 1 1 d .
H5 H 0.3697 0.5800 0.2999 0.095 Uiso 1 1 calc R
C6 C 0.5404(2) 0.8121(2) 0.31899(11) 0.0573(12) Uani 1 1 d .
H6A H 0.5102 0.8526 0.3152 0.069 Uiso 1 1 calc R
H6B H 0.5542 0.8038 0.2985 0.069 Uiso 1 1 calc R
C7 C 0.5971(2) 0.8316(2) 0.34728(11) 0.0511(11) Uani 1 1 d .
C8 C 0.6421(2) 0.7639(2) 0.35384(11) 0.0571(12) Uani 1 1 d .
H8A H 0.6251 0.7262 0.3660 0.069 Uiso 1 1 calc R
H8B H 0.6464 0.7429 0.3328 0.069 Uiso 1 1 calc R
C9 C 0.7439(2) 0.7363(3) 0.38772(11) 0.0523(11) Uani 1 1 d .
C10 C 0.7357(2) 0.6609(3) 0.38201(11) 0.0587(12) Uani 1 1 d .
H10 H 0.7002 0.6430 0.3667 0.070 Uiso 1 1 calc R
C11 C 0.7800(2) 0.6137(3) 0.39898(12) 0.0640(13) Uani 1 1 d .
H11 H 0.7737 0.5632 0.3951 0.077 Uiso 1 1 calc R
C12 C 0.8397(2) 0.7078(3) 0.42540(12) 0.0679(14) Uani 1 1 d .
H12 H 0.8764 0.7241 0.4403 0.081 Uiso 1 1 calc R
C13 C 0.7988(2) 0.7597(3) 0.41013(12) 0.0654(13) Uani 1 1 d .
H13 H 0.8069 0.8098 0.4144 0.078 Uiso 1 1 calc R
C14 C 0.5735(2) 0.8512(2) 0.37797(11) 0.0585(12) Uani 1 1 d .
H14A H 0.5458 0.8940 0.3734 0.070 Uiso 1 1 calc R
H14B H 0.5496 0.8101 0.3840 0.070 Uiso 1 1 calc R
C15 C 0.6160(2) 0.8811(2) 0.43522(12) 0.0553(12) Uani 1 1 d .
C16 C 0.5582(2) 0.8840(2) 0.44313(12) 0.0562(12) Uani 1 1 d .
H16 H 0.5210 0.8753 0.4269 0.067 Uiso 1 1 calc R
C17 C 0.5562(2) 0.8996(2) 0.47472(12) 0.0622(13) Uani 1 1 d .
H17 H 0.5167 0.9016 0.4797 0.075 Uiso 1 1 calc R
C18 C 0.6635(2) 0.9092(3) 0.49121(12) 0.0692(14) Uani 1 1 d .
H18 H 0.7001 0.9179 0.5078 0.083 Uiso 1 1 calc R
C19 C 0.6698(2) 0.8941(3) 0.46026(13) 0.0705(14) Uani 1 1 d .
H19 H 0.7098 0.8923 0.4557 0.085 Uiso 1 1 calc R
C20 C 0.6303(2) 0.8995(2) 0.33642(11) 0.0588(12) Uani 1 1 d .
H20A H 0.6001 0.9392 0.3290 0.071 Uiso 1 1 calc R
H20B H 0.6635 0.9175 0.3549 0.071 Uiso 1 1 calc R
C21 C 0.6865(2) 0.9236(3) 0.29423(12) 0.0604(13) Uani 1 1 d .
C22 C 0.6856(3) 0.9996(3) 0.29875(13) 0.0852(18) Uani 1 1 d .
H22 H 0.6651 1.0202 0.3140 0.102 Uiso 1 1 calc R
C23 C 0.7159(3) 1.0440(3) 0.28013(15) 0.0924(19) Uani 1 1 d .
H23 H 0.7148 1.0950 0.2831 0.111 Uiso 1 1 calc R
C24 C 0.7488(2) 0.9451(3) 0.25525(13) 0.0714(14) Uani 1 1 d .
H24 H 0.7718 0.9257 0.2408 0.086 Uiso 1 1 calc R
C25 C 0.7189(2) 0.8967(3) 0.27237(12) 0.0717(15) Uani 1 1 d .
H25 H 0.7210 0.8459 0.2690 0.086 Uiso 1 1 calc R
C26 C 0.3569(2) 0.5254(3) 0.18711(12) 0.0613(13) Uani 1 1 d .
C27 C 0.3933(2) 0.4847(3) 0.16617(11) 0.0613(12) Uani 1 1 d .
C28 C 0.4191(2) 0.5224(3) 0.14299(12) 0.0689(14) Uani 1 1 d .
H28 H 0.4154 0.5737 0.1412 0.083 Uiso 1 1 calc R
C29 C 0.4503(2) 0.4835(3) 0.12260(13) 0.0751(15) Uani 1 1 d .
H29 H 0.4653 0.5085 0.1063 0.090 Uiso 1 1 calc R
C30 C 0.4595(2) 0.4078(3) 0.12628(12) 0.0627(13) Uani 1 1 d .
C31 C 0.4358(2) 0.3724(3) 0.15043(13) 0.0708(14) Uani 1 1 d .
H31 H 0.4419 0.3216 0.1534 0.085 Uiso 1 1 calc R
C32 C 0.4038(2) 0.4096(3) 0.16995(13) 0.0751(15) Uani 1 1 d .
H32 H 0.3888 0.3840 0.1861 0.090 Uiso 1 1 calc R
C33 C 0.4935(2) 0.3596(3) 0.10474(12) 0.0672(13) Uani 1 1 d .
C34 C 0.5423(2) 0.3071(3) 0.12642(12) 0.0618(13) Uani 1 1 d .
C35 C 0.5472(2) 0.2327(3) 0.12100(12) 0.0678(14) Uani 1 1 d .
H35 H 0.5180 0.2106 0.1035 0.081 Uiso 1 1 calc R
C36 C 0.5934(2) 0.1901(3) 0.14033(12) 0.0637(13) Uani 1 1 d .
H36 H 0.5955 0.1398 0.1359 0.076 Uiso 1 1 calc R
C37 C 0.6374(2) 0.2219(3) 0.16674(12) 0.0612(13) Uani 1 1 d .
C38 C 0.6328(3) 0.2954(3) 0.17265(13) 0.0780(15) Uani 1 1 d .
H38 H 0.6628 0.3174 0.1899 0.094 Uiso 1 1 calc R
C39 C 0.5851(3) 0.3379(3) 0.15389(14) 0.0774(15) Uani 1 1 d .
H39 H 0.5813 0.3873 0.1595 0.093 Uiso 1 1 calc R
C40 C 0.6894(3) 0.1754(3) 0.18788(14) 0.0668(14) Uani 1 1 d .
C41 C 0.5308(4) 0.4080(4) 0.08444(19) 0.104(2) Uani 1 1 d .
C42 C 0.4414(3) 0.3181(4) 0.07965(19) 0.103(2) Uani 1 1 d .
C43 C 1.0153(2) 0.5734(2) 0.43502(13) 0.0648(13) Uani 1 1 d .
C44 C 1.0838(2) 0.5805(2) 0.43310(14) 0.0645(13) Uani 1 1 d .
C45 C 1.1287(3) 0.6087(3) 0.46015(14) 0.0779(15) Uani 1 1 d .
H45 H 1.1173 0.6228 0.4797 0.094 Uiso 1 1 calc R
C46 C 1.1908(3) 0.6153(3) 0.45726(16) 0.0886(17) Uani 1 1 d .
H46 H 1.2208 0.6356 0.4750 0.106 Uiso 1 1 calc R
C47 C 1.2096(3) 0.5931(3) 0.42936(19) 0.0856(18) Uani 1 1 d .
C48 C 1.1661(3) 0.5642(3) 0.40426(18) 0.099(2) Uani 1 1 d .
H48 H 1.1781 0.5472 0.3854 0.119 Uiso 1 1 calc R
C49 C 1.1026(3) 0.5590(3) 0.40581(15) 0.0852(17) Uani 1 1 d .
H49 H 1.0729 0.5402 0.3876 0.102 Uiso 1 1 calc R
C50 C 1.2819(3) 0.6026(3) 0.4303(2) 0.109(2) Uani 1 1 d D
C51 C 1.3007(3) 0.6842(3) 0.43661(16) 0.0878(18) Uani 1 1 d .
C52 C 1.3601(3) 0.7064(3) 0.45372(18) 0.110(2) Uani 1 1 d .
H52 H 1.3900 0.6705 0.4628 0.133 Uiso 1 1 calc R
C53 C 1.3766(2) 0.7792(3) 0.45791(15) 0.0921(19) Uani 1 1 d .
H53 H 1.4168 0.7925 0.4702 0.111 Uiso 1 1 calc R
C54 C 1.3332(2) 0.8334(3) 0.44376(13) 0.0663(14) Uani 1 1 d .
C55 C 1.2722(3) 0.8141(3) 0.42813(14) 0.0828(16) Uani 1 1 d .
H55 H 1.2418 0.8503 0.4203 0.099 Uiso 1 1 calc R
C56 C 1.2568(3) 0.7387(3) 0.42417(15) 0.0895(18) Uani 1 1 d .
H56 H 1.2160 0.7250 0.4129 0.107 Uiso 1 1 calc R
C57 C 1.3531(3) 0.9149(3) 0.44547(13) 0.0672(14) Uani 1 1 d .
C58 C 1.3188(4) 0.5517(4) 0.4537(3) 0.147 Uani 1 1 d D
C59 C 1.2956(4) 0.5803(6) 0.3977(3) 0.142(4) Uani 1 1 d .
Cd1 Cd 0.284990(16) 0.592718(18) 0.223147(8) 0.05566(11) Uani 1 1 d .
Cd2 Cd 0.902046(16) 0.550918(19) 0.448820(8) 0.05680(11) Uani 1 1 d .
F1 F 0.46223(18) 0.2841(2) 0.05552(8) 0.1278(14) Uani 1 1 d .
F2 F 0.41331(16) 0.2668(2) 0.09491(10) 0.1103(12) Uani 1 1 d .
F3 F 0.39421(17) 0.3635(2) 0.06444(9) 0.1306(13) Uani 1 1 d .
F4 F 0.56642(17) 0.36411(19) 0.06959(8) 0.1204(13) Uani 1 1 d .
F5 F 0.49318(19) 0.4461(2) 0.05979(9) 0.1260(14) Uani 1 1 d .
F6 F 0.56926(18) 0.45483(19) 0.10419(11) 0.1104(13) Uani 1 1 d .
F7 F 1.2853(2) 0.5128(3) 0.38672(15) 0.197(3) Uani 1 1 d .
F8 F 1.29557(19) 0.48172(19) 0.44996(17) 0.215(3) Uani 1 1 d .
F9 F 1.37897(18) 0.54344(19) 0.45089(15) 0.188(2) Uani 1 1 d .
F10 F 1.32248(19) 0.5704(2) 0.48589(15) 0.170(2) Uani 1 1 d .
F11 F 1.3536(2) 0.6014(2) 0.39456(15) 0.192(2) Uani 1 1 d .
F12 F 1.2587(3) 0.6211(3) 0.37156(14) 0.161(2) Uani 1 1 d .
N1 N 0.35974(19) 0.6514(2) 0.26339(9) 0.0640(11) Uani 1 1 d .
N2 N 0.83235(18) 0.6355(2) 0.42117(9) 0.0586(10) Uani 1 1 d .
N3 N 0.60756(18) 0.9126(2) 0.49962(9) 0.0594(10) Uani 1 1 d .
N4 N 0.74628(19) 1.0179(2) 0.25838(10) 0.0676(11) Uani 1 1 d .
O1 O 0.35461(15) 0.59498(19) 0.18592(8) 0.0728(9) Uani 1 1 d .
O2 O 0.32996(17) 0.48967(18) 0.20538(9) 0.0845(11) Uani 1 1 d .
O3 O 0.7330(2) 0.2066(2) 0.20841(10) 0.0984(13) Uani 1 1 d .
O4 O 0.68938(16) 0.10689(19) 0.18395(9) 0.0815(10) Uani 1 1 d .
O5 O 1.00266(16) 0.59462(19) 0.46147(9) 0.087 Uani 1 1 d .
O6 O 0.97593(16) 0.54707(18) 0.41158(9) 0.075 Uani 1 1 d .
O7 O 1.31314(18) 0.96287(19) 0.43726(11) 0.1043(14) Uani 1 1 d .
O8 O 1.41060(17) 0.92879(18) 0.45496(10) 0.0891(12) Uani 1 1 d .
O9 O 0.51182(15) 0.74721(17) 0.32800(8) 0.0682(9) Uani 1 1 d .
O10 O 0.70291(14) 0.78857(15) 0.37308(8) 0.0602(8) Uani 1 1 d .
O11 O 0.62624(14) 0.86718(17) 0.40474(8) 0.0670(9) Uani 1 1 d .
O12 O 0.65689(15) 0.87474(16) 0.30932(7) 0.0665(9) 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
N1 C1 C2 123.8(4) . .
C3 C2 C1 118.5(4) . .
O9 C3 C2 125.6(4) . .
O9 C3 C4 115.3(4) . .
C2 C3 C4 119.0(5) . .
C5 C4 C3 117.0(5) . .
N1 C5 C4 125.2(5) . .
O9 C6 C7 108.4(3) . .
C14 C7 C6 108.8(4) . .
C14 C7 C20 109.2(3) . .
C6 C7 C20 108.1(3) . .
C14 C7 C8 111.3(4) . .
C6 C7 C8 108.3(3) . .
C20 C7 C8 111.1(4) . .
O10 C8 C7 108.1(3) . .
O10 C9 C10 124.9(4) . .
O10 C9 C13 117.3(4) . .
C10 C9 C13 117.8(5) . .
C11 C10 C9 119.0(5) . .
N2 C11 C10 123.7(4) . .
N2 C12 C13 125.7(5) . .
C12 C13 C9 117.9(5) . .
O11 C14 C7 109.1(4) . .
O11 C15 C16 126.1(4) . .
O11 C15 C19 115.5(4) . .
C16 C15 C19 118.4(4) . .
C17 C16 C15 118.6(4) . .
C16 C17 N3 124.5(4) . .
N3 C18 C19 123.8(5) . .
C18 C19 C15 119.1(4) . .
O12 C20 C7 106.1(3) . .
O12 C21 C25 117.1(4) . .
O12 C21 C22 124.9(4) . .
C25 C21 C22 118.0(4) . .
C23 C22 C21 118.5(5) . .
N4 C23 C22 123.5(5) . .
N4 C24 C25 123.1(4) . .
C21 C25 C24 119.5(5) . .
O2 C26 O1 121.6(4) . .
O2 C26 C27 119.0(5) . .
O1 C26 C27 119.4(4) . .
O2 C26 Cd1 58.7(2) . .
O1 C26 Cd1 63.0(2) . .
C27 C26 Cd1 176.2(4) . .
C32 C27 C28 118.4(4) . .
C32 C27 C26 121.0(4) . .
C28 C27 C26 120.6(4) . .
C29 C28 C27 120.0(4) . .
C30 C29 C28 120.8(4) . .
C31 C30 C29 117.9(4) . .
C31 C30 C33 117.5(4) . .
C29 C30 C33 124.6(4) . .
C32 C31 C30 121.8(4) . .
C31 C32 C27 121.0(5) . .
C42 C33 C34 112.8(5) . .
C42 C33 C30 106.6(4) . .
C34 C33 C30 111.7(4) . .
C42 C33 C41 107.7(6) . .
C34 C33 C41 106.3(4) . .
C30 C33 C41 111.7(4) . .
C35 C34 C39 117.3(5) . .
C35 C34 C33 125.3(5) . .
C39 C34 C33 117.4(5) . .
C36 C35 C34 122.3(5) . .
C35 C36 C37 119.9(5) . .
C38 C37 C36 118.6(5) . .
C38 C37 C40 121.2(5) . .
C36 C37 C40 120.2(5) . .
C37 C38 C39 121.6(5) . .
C38 C39 C34 120.2(5) . .
O3 C40 O4 120.9(5) . .
O3 C40 C37 119.0(5) . .
O4 C40 C37 120.1(5) . .
O3 C40 Cd1 61.2(3) . 3_545
O4 C40 Cd1 59.7(3) . 3_545
C37 C40 Cd1 177.2(3) . 3_545
F6 C41 F5 108.7(6) . .
F6 C41 F4 107.9(6) . .
F5 C41 F4 105.7(5) . .
F6 C41 C33 111.1(5) . .
F5 C41 C33 113.3(6) . .
F4 C41 C33 109.9(5) . .
F1 C42 F2 107.6(6) . .
F1 C42 F3 106.7(6) . .
F2 C42 F3 105.0(6) . .
F1 C42 C33 113.6(6) . .
F2 C42 C33 111.4(6) . .
F3 C42 C33 112.0(5) . .
O6 C43 O5 123.5(5) . .
O6 C43 C44 120.2(5) . .
O5 C43 C44 116.3(5) . .
O6 C43 Cd2 66.7(3) . .
O5 C43 Cd2 57.2(2) . .
C44 C43 Cd2 170.2(4) . .
C49 C44 C45 118.8(5) . .
C49 C44 C43 121.2(5) . .
C45 C44 C43 120.0(5) . .
C46 C45 C44 118.3(5) . .
C47 C46 C45 122.5(6) . .
C48 C47 C46 118.0(5) . .
C48 C47 C50 125.7(6) . .
C46 C47 C50 116.3(6) . .
C47 C48 C49 121.2(6) . .
C44 C49 C48 121.2(6) . .
C58 C50 C59 103.5(7) . .
C58 C50 C51 114.7(7) . .
C59 C50 C51 108.0(6) . .
C58 C50 C47 110.1(5) . .
C59 C50 C47 111.0(6) . .
C51 C50 C47 109.4(4) . .
C52 C51 C56 117.7(5) . .
C52 C51 C50 123.1(5) . .
C56 C51 C50 119.2(5) . .
C53 C52 C51 122.2(5) . .
C52 C53 C54 119.7(5) . .
C55 C54 C53 120.1(5) . .
C55 C54 C57 119.6(5) . .
C53 C54 C57 120.2(5) . .
C54 C55 C56 118.5(5) . .
C51 C56 C55 121.5(5) . .
O7 C57 O8 122.8(5) . .
O7 C57 C54 119.9(5) . .
O8 C57 C54 117.3(5) . .
O7 C57 Cd2 66.9(3) . 3
O8 C57 Cd2 55.9(3) . 3
C54 C57 Cd2 172.9(4) . 3
F9 C58 F10 106.1(8) . .
F9 C58 F8 103.2(6) . .
F10 C58 F8 106.2(7) . .
F9 C58 C50 114.4(7) . .
F10 C58 C50 113.2(8) . .
F8 C58 C50 112.8(8) . .
F7 C59 F11 108.5(6) . .
F7 C59 F12 101.9(10) . .
F11 C59 F12 99.0(8) . .
F7 C59 C50 120.6(8) . .
F11 C59 C50 113.4(8) . .
F12 C59 C50 110.6(7) . .
N4 Cd1 N1 96.79(15) 3_445 .
N4 Cd1 O2 88.35(14) 3_445 .
N1 Cd1 O2 108.90(14) . .
N4 Cd1 O4 95.99(14) 3_445 3_455
N1 Cd1 O4 144.76(13) . 3_455
O2 Cd1 O4 104.16(13) . 3_455
N4 Cd1 O3 117.05(15) 3_445 3_455
N1 Cd1 O3 89.79(14) . 3_455
O2 Cd1 O3 146.93(13) . 3_455
O4 Cd1 O3 55.25(12) 3_455 3_455
N4 Cd1 O1 143.13(14) 3_445 .
N1 Cd1 O1 90.54(13) . .
O2 Cd1 O1 55.27(11) . .
O4 Cd1 O1 98.53(12) 3_455 .
O3 Cd1 O1 98.99(13) 3_455 .
N4 Cd1 C26 115.64(16) 3_445 .
N1 Cd1 C26 101.83(14) . .
O2 Cd1 C26 27.37(12) . .
O4 Cd1 C26 101.91(13) 3_455 .
O3 Cd1 C26 123.94(15) 3_455 .
O1 Cd1 C26 27.93(11) . .
N4 Cd1 C40 108.61(15) 3_445 3_455
N1 Cd1 C40 117.33(17) . 3_455
O2 Cd1 C40 127.52(15) . 3_455
O4 Cd1 C40 27.63(13) 3_455 3_455
O3 Cd1 C40 27.62(13) 3_455 3_455
O1 Cd1 C40 99.66(12) . 3_455
C26 Cd1 C40 115.35(14) . 3_455
O8 Cd2 N2 139.12(14) 3_445 .
O8 Cd2 O5 105.64(13) 3_445 .
N2 Cd2 O5 112.02(14) . .
O8 Cd2 N3 101.81(14) 3_445 7_666
N2 Cd2 N3 94.38(13) . 7_666
O5 Cd2 N3 88.88(13) . 7_666
O8 Cd2 O7 54.61(12) 3_445 3_445
N2 Cd2 O7 86.46(14) . 3_445
O5 Cd2 O7 160.10(13) . 3_445
N3 Cd2 O7 97.30(14) 7_666 3_445
O8 Cd2 O6 89.64(12) 3_445 .
N2 Cd2 O6 99.30(12) . .
O5 Cd2 O6 54.53(12) . .
N3 Cd2 O6 143.41(13) 7_666 .
O7 Cd2 O6 117.19(13) 3_445 .
O8 Cd2 C57 27.57(14) 3_445 3_445
N2 Cd2 C57 112.67(17) . 3_445
O5 Cd2 C57 133.15(16) . 3_445
N3 Cd2 C57 101.04(14) 7_666 3_445
O7 Cd2 C57 27.04(13) 3_445 3_445
O6 Cd2 C57 104.56(14) . 3_445
O8 Cd2 C43 96.78(13) 3_445 .
N2 Cd2 C43 109.21(13) . .
O5 Cd2 C43 27.54(13) . .
N3 Cd2 C43 116.36(15) 7_666 .
O7 Cd2 C43 140.68(15) 3_445 .
O6 Cd2 C43 27.09(12) . .
C57 Cd2 C43 120.16(16) 3_445 .
C1 N1 C5 116.3(4) . .
C1 N1 Cd1 118.0(3) . .
C5 N1 Cd1 125.3(3) . .
C12 N2 C11 115.8(4) . .
C12 N2 Cd2 123.8(3) . .
C11 N2 Cd2 120.4(3) . .
C18 N3 C17 115.6(4) . .
C18 N3 Cd2 122.8(3) . 7_666
C17 N3 Cd2 121.3(3) . 7_666
C23 N4 C24 117.3(4) . .
C23 N4 Cd1 122.6(3) . 3
C24 N4 Cd1 119.7(3) . 3
C26 O1 Cd1 89.1(3) . .
C26 O2 Cd1 94.0(3) . .
C40 O3 Cd1 91.2(3) . 3_545
C40 O4 Cd1 92.7(3) . 3_545
C43 O5 Cd2 95.3(3) . .
C43 O6 Cd2 86.2(3) . .
C57 O7 Cd2 86.1(3) . 3
C57 O8 Cd2 96.5(3) . 3
C3 O9 C6 117.6(3) . .
C9 O10 C8 117.0(3) . .
C15 O11 C14 118.8(3) . .
C21 O12 C20 118.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.314(5) .
C1 C2 1.390(6) .
C2 C3 1.352(6) .
C3 O9 1.335(5) .
C3 C4 1.413(6) .
C4 C5 1.350(6) .
C5 N1 1.341(6) .
C6 O9 1.416(4) .
C6 C7 1.521(6) .
C7 C14 1.513(5) .
C7 C20 1.541(5) .
C7 C8 1.547(6) .
C8 O10 1.439(5) .
C9 O10 1.338(5) .
C9 C10 1.387(6) .
C9 C13 1.389(6) .
C10 C11 1.348(6) .
C11 N2 1.338(6) .
C12 N2 1.323(5) .
C12 C13 1.340(6) .
C14 O11 1.417(5) .
C15 O11 1.349(5) .
C15 C16 1.370(6) .
C15 C19 1.382(6) .
C16 C17 1.341(6) .
C17 N3 1.344(5) .
C18 N3 1.340(5) .
C18 C19 1.342(6) .
C20 O12 1.443(5) .
C21 O12 1.328(5) .
C21 C25 1.358(6) .
C21 C22 1.385(6) .
C22 C23 1.378(6) .
C23 N4 1.319(6) .
C24 N4 1.324(5) .
C24 C25 1.377(6) .
C26 O2 1.238(5) .
C26 O1 1.258(5) .
C26 C27 1.492(6) .
C26 Cd1 2.686(5) .
C27 C32 1.378(6) .
C27 C28 1.393(6) .
C28 C29 1.389(6) .
C29 C30 1.384(6) .
C30 C31 1.380(6) .
C30 C33 1.548(6) .
C31 C32 1.358(6) .
C33 C42 1.533(8) .
C33 C34 1.539(6) .
C33 C41 1.561(8) .
C34 C35 1.370(6) .
C34 C39 1.397(6) .
C35 C36 1.361(6) .
C36 C37 1.390(6) .
C37 C38 1.356(6) .
C37 C40 1.507(7) .
C38 C39 1.370(6) .
C40 O3 1.245(6) .
C40 O4 1.247(5) .
C40 Cd1 2.686(6) 3_545
C41 F6 1.324(8) .
C41 F5 1.334(7) .
C41 F4 1.350(6) .
C42 F1 1.334(7) .
C42 F2 1.344(7) .
C42 F3 1.345(6) .
C43 O6 1.224(5) .
C43 O5 1.245(5) .
C43 C44 1.511(6) .
C43 Cd2 2.681(5) .
C44 C49 1.341(6) .
C44 C45 1.392(7) .
C45 C46 1.386(7) .
C46 C47 1.367(7) .
C47 C48 1.331(8) .
C47 C50 1.569(7) .
C48 C49 1.395(7) .
C50 C58 1.431(9) .
C50 C59 1.496(11) .
C50 C51 1.535(7) .
C51 C52 1.374(7) .
C51 C56 1.380(7) .
C52 C53 1.362(6) .
C53 C54 1.387(6) .
C54 C55 1.373(6) .
C54 C57 1.530(6) .
C55 C56 1.404(6) .
C57 O7 1.215(6) .
C57 O8 1.242(6) .
C57 Cd2 2.666(5) 3
C58 F9 1.346(7) .
C58 F10 1.352(11) .
C58 F8 1.355(8) .
C59 F7 1.301(9) .
C59 F11 1.351(8) .
C59 F12 1.390(10) .
Cd1 N4 2.282(4) 3_445
Cd1 N1 2.286(4) .
Cd1 O2 2.299(3) .
Cd1 O4 2.322(4) 3_455
Cd1 O3 2.355(3) 3_455
Cd1 O1 2.394(3) .
Cd1 C40 2.686(6) 3_455
Cd2 O8 2.222(3) 3_445
Cd2 N2 2.258(4) .
Cd2 O5 2.263(3) .
Cd2 N3 2.279(4) 7_666
Cd2 O7 2.458(4) 3_445
Cd2 O6 2.468(3) .
Cd2 C57 2.666(5) 3_445
N3 Cd2 2.279(4) 7_666
N4 Cd1 2.282(4) 3
O3 Cd1 2.355(3) 3_545
O4 Cd1 2.322(4) 3_545
O7 Cd2 2.458(3) 3
O8 Cd2 2.222(3) 3
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 0.002 -0.021 -0.001 5376 1471 ' '
2 0.173 0.026 0.671 10 0 ' '
3 0.827 0.026 0.829 10 0 ' '
4 0.802 0.224 0.514 14 1 ' '
5 0.198 0.224 0.986 14 1 ' '
6 0.307 0.278 0.016 13 1 ' '
7 0.693 0.278 0.484 12 1 ' '
8 0.673 0.474 0.171 10 0 ' '
9 0.327 0.474 0.329 10 0 ' '
10 0.673 0.526 0.671 10 0 ' '
11 0.327 0.526 0.829 10 0 ' '
12 0.302 0.724 0.514 14 1 ' '
13 0.698 0.724 0.986 14 1 ' '
14 0.807 0.778 0.016 13 1 ' '
15 0.193 0.778 0.484 12 1 ' '
16 0.173 0.974 0.171 10 0 ' '
17 0.827 0.974 0.329 10 0 ' '
