#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210940.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_7210940
loop_
_publ_author_name
'Zhou, Lian'
'Xue, Yun-Shan'
'Xu, Yan'
'Zhang, Jun'
'Du, Hong-Bin'
_publ_section_title
;
 Two photoluminescent metal--organic frameworks based on a BODIPY-derived
 bipyridine ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              7315
_journal_paper_doi               10.1039/c3ce41002a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C32 H27 B Cd F2 N4 O4'
_chemical_formula_weight         692.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.4125(8)
_cell_length_b                   25.4125(8)
_cell_length_c                   19.8941(12)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.921
_cell_measurement_theta_min      2.245
_cell_volume                     11126.3(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63215
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                4859
_reflns_number_total             6777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41002a.txt
_cod_data_source_block           932380
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P6/m '
_cod_database_code               7210940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
B1 B 0.446(3) 0.5412(18) 1.0000 0.28(2) Uani 1 2 d S .
C1 C 0.3038(3) 0.4730(3) 0.5000 0.0617(15) Uani 1 2 d S .
C2 C 0.2436(3) 0.4704(3) 0.5000 0.0628(15) Uani 1 2 d S .
C3 C 0.2372(3) 0.5212(3) 0.5000 0.0700(17) Uani 1 2 d S .
H3 H 0.2715 0.5598 0.5000 0.084 Uiso 1 2 calc SR .
C4 C 0.1791(3) 0.5150(3) 0.5000 0.0697(17) Uani 1 2 d S .
H4 H 0.1752 0.5494 0.5000 0.084 Uiso 1 2 calc SR .
C5 C 0.1280(2) 0.4583(3) 0.5000 0.0553(14) Uani 1 2 d S .
C6 C 0.1326(3) 0.4069(3) 0.5000 0.086(2) Uani 1 2 d S .
H6 H 0.0980 0.3686 0.5000 0.104 Uiso 1 2 calc SR .
C7 C 0.1913(3) 0.4130(3) 0.5000 0.095(3) Uani 1 2 d S .
H7 H 0.1950 0.3784 0.5000 0.114 Uiso 1 2 calc SR .
C8 C 0.0662(3) 0.4516(3) 0.5000 0.0567(14) Uani 1 2 d S .
C9 C 0.4295(4) 0.5277(3) 0.6504(3) 0.136(3) Uani 1 1 d . .
H9 H 0.4417 0.5633 0.6265 0.163 Uiso 1 1 calc R .
C10 C 0.4268(4) 0.5301(3) 0.7187(3) 0.136(3) Uani 1 1 d . .
H10 H 0.4358 0.5665 0.7394 0.163 Uiso 1 1 calc R .
C11 C 0.4114(3) 0.4813(3) 0.7557(3) 0.100(2) Uani 1 1 d . .
C12 C 0.3961(4) 0.4284(3) 0.7219(3) 0.128(3) Uani 1 1 d . .
H12 H 0.3828 0.3924 0.7454 0.154 Uiso 1 1 calc R .
C13 C 0.4004(4) 0.4290(3) 0.6524(3) 0.128(3) Uani 1 1 d . .
H13 H 0.3919 0.3934 0.6303 0.154 Uiso 1 1 calc R .
C14 C 0.4103(4) 0.4816(4) 0.8310(3) 0.115(3) Uani 1 1 d . .
C15 C 0.4326(8) 0.5272(6) 0.8722(4) 0.204(6) Uani 1 1 d . .
C16 C 0.379(2) 0.449(2) 0.9384(13) 0.182(13) Uani 0.651(14) 1 d P 1
C17 C 0.3737(13) 0.4342(10) 0.8719(7) 0.193(9) Uani 0.651(14) 1 d P 1
C18 C 0.4913(10) 0.5868(9) 0.8528(8) 0.210(10) Uani 0.651(14) 1 d P 1
H18A H 0.5257 0.5811 0.8577 0.315 Uiso 0.651(14) 1 calc PR 1
H18B H 0.4961 0.6191 0.8818 0.315 Uiso 0.651(14) 1 calc PR 1
H18C H 0.4885 0.5970 0.8070 0.315 Uiso 0.651(14) 1 calc PR 1
C19 C 0.342(3) 0.418(3) 1.0000 0.29(2) Uani 0.651(14) 2 d SP 1
C20 C 0.284(2) 0.354(2) 1.0000 0.29(2) Uani 0.651(14) 2 d SP 1
H20A H 0.2962 0.3239 0.9990 0.432 Uiso 0.651(14) 2 calc SPR 1
H20B H 0.2603 0.3502 0.9611 0.432 Uiso 0.326(7) 1 calc PR 1
H20C H 0.2612 0.3495 1.0399 0.432 Uiso 0.326(7) 1 calc PR 1
C21 C 0.3191(11) 0.3710(11) 0.8556(9) 0.283(14) Uani 0.651(14) 1 d P 1
H21A H 0.3188 0.3415 0.8859 0.425 Uiso 0.651(14) 1 calc PR 1
H21B H 0.3225 0.3602 0.8102 0.425 Uiso 0.651(14) 1 calc PR 1
H21C H 0.2821 0.3721 0.8604 0.425 Uiso 0.651(14) 1 calc PR 1
C16' C 0.411(4) 0.449(4) 0.937(2) 0.18(2) Uani 0.349(14) 1 d P 2
C17' C 0.4214(13) 0.4379(12) 0.8717(9) 0.107(7) Uani 0.349(14) 1 d P 2
C18' C 0.4126(19) 0.5780(15) 0.8531(13) 0.209(17) Uani 0.349(14) 1 d P 2
H18D H 0.4270 0.5936 0.8088 0.314 Uiso 0.349(14) 1 calc PR 2
H18E H 0.4302 0.6107 0.8850 0.314 Uiso 0.349(14) 1 calc PR 2
H18F H 0.3692 0.5593 0.8543 0.314 Uiso 0.349(14) 1 calc PR 2
C19' C 0.402(5) 0.421(5) 1.0000 0.29(5) Uani 0.349(14) 2 d SP 2
C20' C 0.345(4) 0.343(5) 1.0000 0.29(4) Uani 0.349(14) 2 d SP 2
H20D H 0.3554 0.3218 1.0320 0.430 Uiso 0.174(7) 1 calc PR 2
H20E H 0.3422 0.3267 0.9560 0.430 Uiso 0.174(7) 1 calc PR 2
H20F H 0.3068 0.3397 1.0120 0.430 Uiso 0.174(7) 1 calc PR 2
C21' C 0.4271(16) 0.3845(13) 0.8504(10) 0.159(14) Uani 0.349(14) 1 d P 2
H21D H 0.4681 0.3934 0.8570 0.239 Uiso 0.349(14) 1 calc PR 2
H21E H 0.4166 0.3762 0.8037 0.239 Uiso 0.349(14) 1 calc PR 2
H21F H 0.4001 0.3497 0.8767 0.239 Uiso 0.349(14) 1 calc PR 2
Cd2 Cd 0.411814(19) 0.47355(2) 0.5000 0.04946(18) Uani 1 2 d S .
F1 F 0.4438(11) 0.5947(10) 1.0000 0.302(9) Uani 1 2 d S .
F2 F 0.5183(11) 0.5809(11) 1.0000 0.331(9) Uani 1 2 d S .
N1 N 0.4161(2) 0.47856(19) 0.6164(2) 0.0796(13) Uani 1 1 d . .
N2 N 0.4180(6) 0.5074(6) 0.9384(3) 0.182(4) Uani 1 1 d . .
O1 O 0.3505(2) 0.5236(2) 0.5000 0.0805(13) Uani 1 2 d S .
O2 O 0.3060(2) 0.4260(2) 0.5000 0.0848(14) Uani 1 2 d S .
O3 O 0.0605(2) 0.4974(2) 0.5000 0.0766(13) Uani 1 2 d S .
O4 O 0.02116(19) 0.3987(2) 0.5000 0.0797(13) Uani 1 2 d S .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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
F1 B1 N2 109(3) . .
F1 B1 N2 109(3) . 10_557
N2 B1 N2 114(3) . 10_557
F1 B1 F2 89(3) . .
N2 B1 F2 116(3) . .
N2 B1 F2 116(3) 10_557 .
O2 C1 O1 121.7(6) . .
O2 C1 C2 120.0(6) . .
O1 C1 C2 118.3(6) . .
O2 C1 Cd2 58.0(3) . .
O1 C1 Cd2 63.8(3) . .
C2 C1 Cd2 178.0(5) . .
C3 C2 C7 118.8(6) . .
C3 C2 C1 123.6(6) . .
C7 C2 C1 117.7(6) . .
C2 C3 C4 120.2(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.6(6) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 120.8(6) . .
C6 C5 C8 118.6(6) . .
C4 C5 C8 120.6(6) . .
C5 C6 C7 118.8(6) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C2 C7 C6 120.9(6) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O3 C8 O4 122.0(6) . .
O3 C8 C5 120.2(6) . .
O4 C8 C5 117.8(6) . .
N1 C9 C10 124.5(6) . .
N1 C9 H9 117.8 . .
C10 C9 H9 117.8 . .
C11 C10 C9 120.6(6) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 116.8(5) . .
C10 C11 C14 123.3(6) . .
C12 C11 C14 120.0(6) . .
C11 C12 C13 119.7(6) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
N1 C13 C12 122.3(6) . .
N1 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C15 C14 C17 102.4(10) . .
C15 C14 C11 129.5(8) . .
C17 C14 C11 126.7(9) . .
C15 C14 C17' 99.2(10) . .
C17 C14 C17' 47.6(11) . .
C11 C14 C17' 121.3(9) . .
C14 C15 N2 110.9(10) . .
C14 C15 C18 119.5(11) . .
N2 C15 C18 122.6(12) . .
C14 C15 C18' 112.7(13) . .
N2 C15 C18' 111.8(15) . .
C18 C15 C18' 72.7(15) . .
N2 C16 C17 103(3) . .
N2 C16 C19 121(3) . .
C17 C16 C19 134(5) . .
C14 C17 C16 114(3) . .
C14 C17 C21 131.0(13) . .
C16 C17 C21 114(3) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
C16 C19 C16 110(5) 10_557 .
C16 C19 C20 124(3) 10_557 .
C16 C19 C20 124(3) . .
C17' C16' C19' 138(7) . .
C17' C16' N2 107(4) . .
C19' C16' N2 114(6) . .
C16' C17' C21' 124(3) . .
C16' C17' C14 103(3) . .
C21' C17' C14 130.8(15) . .
C15 C18' H18D 109.5 . .
C15 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C15 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C16' C19' C16' 128(10) 10_557 .
C16' C19' C20' 113(5) 10_557 .
C16' C19' C20' 113(5) . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C17' C21' H21D 109.5 . .
C17' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C17' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
O4 Cd2 O3 126.52(16) 9_556 3_665
O4 Cd2 N1 92.07(10) 9_556 .
O3 Cd2 N1 87.07(11) 3_665 .
O4 Cd2 N1 92.07(10) 9_556 10_556
O3 Cd2 N1 87.07(11) 3_665 10_556
N1 Cd2 N1 174.1(2) . 10_556
O4 Cd2 O2 86.12(17) 9_556 .
O3 Cd2 O2 147.36(17) 3_665 .
N1 Cd2 O2 92.24(11) . .
N1 Cd2 O2 92.24(11) 10_556 .
O4 Cd2 O1 139.44(17) 9_556 .
O3 Cd2 O1 94.05(17) 3_665 .
N1 Cd2 O1 89.80(10) . .
N1 Cd2 O1 89.80(10) 10_556 .
O2 Cd2 O1 53.32(16) . .
O4 Cd2 C1 112.55(19) 9_556 .
O3 Cd2 C1 120.94(19) 3_665 .
N1 Cd2 C1 91.15(11) . .
N1 Cd2 C1 91.15(11) 10_556 .
O2 Cd2 C1 26.43(18) . .
O1 Cd2 C1 26.89(17) . .
C9 N1 C13 116.0(5) . .
C9 N1 Cd2 123.6(4) . .
C13 N1 Cd2 120.3(4) . .
C16 N2 C15 108.9(14) . .
C16 N2 C16' 35(4) . .
C15 N2 C16' 103(2) . .
C16 N2 B1 122.5(19) . .
C15 N2 B1 128.2(17) . .
C16' N2 B1 114(3) . .
C1 O1 Cd2 89.4(4) . .
C1 O2 Cd2 95.6(4) . .
C8 O3 Cd2 173.5(4) . 8_566
C8 O4 Cd2 104.9(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.39(5) .
B1 N2 1.46(2) .
B1 N2 1.46(2) 10_557
B1 F2 1.59(5) .
C1 O2 1.225(8) .
C1 O1 1.239(8) .
C1 C2 1.497(8) .
C1 Cd2 2.739(6) .
C2 C3 1.382(8) .
C2 C7 1.397(10) .
C3 C4 1.401(8) .
C3 H3 0.9300 .
C4 C5 1.376(8) .
C4 H4 0.9300 .
C5 C6 1.369(9) .
C5 C8 1.492(8) .
C6 C7 1.419(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.244(7) .
C8 O4 1.255(7) .
C9 N1 1.307(7) .
C9 C10 1.362(7) .
C9 H9 0.9300 .
C10 C11 1.324(8) .
C10 H10 0.9300 .
C11 C12 1.373(8) .
C11 C14 1.498(8) .
C12 C13 1.386(8) .
C12 H12 0.9300 .
C13 N1 1.324(7) .
C13 H13 0.9300 .
C14 C15 1.295(11) .
C14 C17 1.36(2) .
C14 C17' 1.51(2) .
C15 N2 1.393(10) .
C15 C18 1.55(2) .
C15 C18' 1.65(4) .
C16 N2 1.31(5) .
C16 C17 1.36(3) .
C16 C19 1.50(5) .
C17 C21 1.54(2) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C16 1.50(5) 10_557
C19 C20 1.55(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C16' C17' 1.38(5) .
C16' C19' 1.40(7) .
C16' N2 1.41(7) .
C17' C21' 1.50(3) .
C18' H18D 0.9600 .
C18' H18E 0.9600 .
C18' H18F 0.9600 .
C19' C16' 1.40(7) 10_557
C19' C20' 1.78(14) .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
Cd2 O4 2.291(4) 9_556
Cd2 O3 2.292(4) 3_665
Cd2 N1 2.318(4) .
Cd2 N1 2.318(4) 10_556
Cd2 O2 2.333(4) .
Cd2 O1 2.457(4) .
O3 Cd2 2.292(4) 8_566
O4 Cd2 2.291(4) 2
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_4
O2 C1 C2 C3 180.0 . .
O1 C1 C2 C3 0.0 . .
Cd2 C1 C2 C3 180.0 . .
O2 C1 C2 C7 0.0 . .
O1 C1 C2 C7 180.0 . .
Cd2 C1 C2 C7 0.0 . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C8 180.0 . .
C4 C5 C6 C7 0.0 . .
C8 C5 C6 C7 180.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 180.0 . .
C5 C6 C7 C2 0.0 . .
C6 C5 C8 O3 180.0 . .
C4 C5 C8 O3 0.0 . .
C6 C5 C8 O4 0.0 . .
C4 C5 C8 O4 180.0 . .
N1 C9 C10 C11 1.9(13) . .
C9 C10 C11 C12 -2.8(12) . .
C9 C10 C11 C14 177.2(7) . .
C10 C11 C12 C13 3.4(11) . .
C14 C11 C12 C13 -176.5(7) . .
C11 C12 C13 N1 -3.3(12) . .
C10 C11 C14 C15 -13.2(15) . .
C12 C11 C14 C15 166.7(11) . .
C10 C11 C14 C17 150.8(18) . .
C12 C11 C14 C17 -29.3(19) . .
C10 C11 C14 C17' -151.3(15) . .
C12 C11 C14 C17' 28.6(17) . .
C17 C14 C15 N2 9.3(18) . .
C11 C14 C15 N2 176.2(8) . .
C17' C14 C15 N2 -39.1(17) . .
C17 C14 C15 C18 160.8(19) . .
C11 C14 C15 C18 -32(2) . .
C17' C14 C15 C18 112.4(18) . .
C17 C14 C15 C18' -117(2) . .
C11 C14 C15 C18' 50(2) . .
C17' C14 C15 C18' -165(2) . .
C15 C14 C17 C16 -7(3) . .
C11 C14 C17 C16 -174.5(17) . .
C17' C14 C17 C16 84(2) . .
C15 C14 C17 C21 159(3) . .
C11 C14 C17 C21 -9(4) . .
C17' C14 C17 C21 -110(4) . .
N2 C16 C17 C14 2(3) . .
C19 C16 C17 C14 167(5) . .
N2 C16 C17 C21 -166(2) . .
C19 C16 C17 C21 -2(6) . .
N2 C16 C19 C16 -32(7) . 10_557
C17 C16 C19 C16 165(2) . 10_557
N2 C16 C19 C20 164(5) . .
C17 C16 C19 C20 2(10) . .
C19' C16' C17' C21' -1(14) . .
N2 C16' C17' C21' 171(3) . .
C19' C16' C17' C14 167(11) . .
N2 C16' C17' C14 -22(5) . .
C15 C14 C17' C16' 37(4) . .
C17 C14 C17' C16' -62(4) . .
C11 C14 C17' C16' -175(4) . .
C15 C14 C17' C21' -157(3) . .
C17 C14 C17' C21' 104(4) . .
C11 C14 C17' C21' -9(4) . .
C17' C16' C19' C16' 158(7) . 10_557
N2 C16' C19' C16' -13(17) . 10_557
C17' C16' C19' C20' -51(16) . .
N2 C16' C19' C20' 137(8) . .
O2 C1 Cd2 O4 0.0 . 9_556
O1 C1 Cd2 O4 180.0 . 9_556
C2 C1 Cd2 O4 0.0 . 9_556
O2 C1 Cd2 O3 180.0 . 3_665
O1 C1 Cd2 O3 0.0 . 3_665
C2 C1 Cd2 O3 180.0 . 3_665
O2 C1 Cd2 N1 -92.72(10) . .
O1 C1 Cd2 N1 87.28(10) . .
C2 C1 Cd2 N1 -92.72(10) . .
O2 C1 Cd2 N1 92.72(10) . 10_556
O1 C1 Cd2 N1 -87.28(10) . 10_556
C2 C1 Cd2 N1 92.72(10) . 10_556
O1 C1 Cd2 O2 180.0 . .
C2 C1 Cd2 O2 0.0 . .
O2 C1 Cd2 O1 180.0 . .
C2 C1 Cd2 O1 180.0 . .
C10 C9 N1 C13 -1.5(12) . .
C10 C9 N1 Cd2 173.6(6) . .
C12 C13 N1 C9 2.2(11) . .
C12 C13 N1 Cd2 -173.1(6) . .
O4 Cd2 N1 C9 173.1(6) 9_556 .
O3 Cd2 N1 C9 46.6(6) 3_665 .
N1 Cd2 N1 C9 39(2) 10_556 .
O2 Cd2 N1 C9 -100.7(6) . .
O1 Cd2 N1 C9 -47.4(6) . .
C1 Cd2 N1 C9 -74.3(6) . .
O4 Cd2 N1 C13 -12.0(5) 9_556 .
O3 Cd2 N1 C13 -138.5(5) 3_665 .
N1 Cd2 N1 C13 -146.4(18) 10_556 .
O2 Cd2 N1 C13 74.2(5) . .
O1 Cd2 N1 C13 127.5(5) . .
C1 Cd2 N1 C13 100.6(5) . .
C17 C16 N2 C15 4(3) . .
C19 C16 N2 C15 -163(4) . .
C17 C16 N2 C16' -82(5) . .
C19 C16 N2 C16' 110(7) . .
C17 C16 N2 B1 -169(4) . .
C19 C16 N2 B1 24(6) . .
C14 C15 N2 C16 -9(2) . .
C18 C15 N2 C16 -160(2) . .
C18' C15 N2 C16 118(2) . .
C14 C15 N2 C16' 27(3) . .
C18 C15 N2 C16' -123(4) . .
C18' C15 N2 C16' 154(4) . .
C14 C15 N2 B1 163(4) . .
C18 C15 N2 B1 13(4) . .
C18' C15 N2 B1 -70(4) . .
C17' C16' N2 C16 104(7) . .
C19' C16' N2 C16 -82(8) . .
C17' C16' N2 C15 0(5) . .
C19' C16' N2 C15 174(7) . .
C17' C16' N2 B1 -143(4) . .
C19' C16' N2 B1 30(9) . .
F1 B1 N2 C16 -134(3) . .
N2 B1 N2 C16 -11(6) 10_557 .
F2 B1 N2 C16 128(3) . .
F1 B1 N2 C15 55(6) . .
N2 B1 N2 C15 178(2) 10_557 .
F2 B1 N2 C15 -43(6) . .
F1 B1 N2 C16' -173(4) . .
N2 B1 N2 C16' -50(6) 10_557 .
F2 B1 N2 C16' 89(5) . .
O2 C1 O1 Cd2 0.0 . .
C2 C1 O1 Cd2 180.0 . .
O4 Cd2 O1 C1 0.0 9_556 .
O3 Cd2 O1 C1 180.0 3_665 .
N1 Cd2 O1 C1 -92.95(11) . .
N1 Cd2 O1 C1 92.95(11) 10_556 .
O2 Cd2 O1 C1 0.0 . .
O1 C1 O2 Cd2 0.0 . .
C2 C1 O2 Cd2 180.0 . .
O4 Cd2 O2 C1 180.0 9_556 .
O3 Cd2 O2 C1 0.0 3_665 .
N1 Cd2 O2 C1 88.08(10) . .
N1 Cd2 O2 C1 -88.08(10) 10_556 .
O1 Cd2 O2 C1 0.0 . .
O4 C8 O3 Cd2 180.0 . 8_566
C5 C8 O3 Cd2 0.0 . 8_566
O3 C8 O4 Cd2 0.0 . 2
C5 C8 O4 Cd2 180.0 . 2
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 -0.003 -0.002 -0.007 7284 1686 ' '
