#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022180.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_7022180
loop_
_publ_author_name
'Gong, Yun'
'Li, Jian'
'Jiang, Peng-Gang'
'Li, Qing-Fang'
'Lin, Jian-Hua'
_publ_section_title
;
 Novel metal(II) coordination polymers based on
 N,N'-bis-(4-pyridyl)phthalamide as supercapacitor electrode materials in
 an aqueous electrolyte.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1603
_journal_page_last               1611
_journal_paper_doi               10.1039/c2dt31965a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H33.5 Cd2 N8 O12.75 S2'
_chemical_formula_weight         1215.25
_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                 94.3790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3874(19)
_cell_length_b                   19.5406(17)
_cell_length_c                   14.9256(13)
_cell_measurement_reflns_used    6461
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.285
_cell_measurement_theta_min      2.313
_cell_volume                     5928.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10437
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2430
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
130 electrons were removed from the unit cell,
corresponding to 8 water molecules in the unit
cell. The number of molecules in the unit cell
is 4, indicating the formula unit of complex 2
contains two water molecules.
;
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                6107
_reflns_number_total             10437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31965a.txt
_cod_data_source_block           111206e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_original_formula_sum        'C48 H33.50 Cd2 N8 O12.75 S2'
_cod_database_code               7022180
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
Cd1 Cd 0.332168(18) 0.547170(18) 0.62666(3) 0.03033(13) Uani 1 1 d .
Cd2 Cd 0.327531(19) 0.453324(19) 0.85672(3) 0.03109(13) Uani 1 1 d .
N2 N 0.6508(2) 0.5190(2) 0.6367(3) 0.0450(13) Uani 1 1 d .
H2A H 0.6632 0.4794 0.6196 0.054 Uiso 1 1 calc R
N1 N 0.4466(2) 0.5392(2) 0.6372(3) 0.0385(12) Uani 1 1 d .
N3 N 1.0150(3) 0.5441(3) 0.6354(5) 0.084(2) Uani 1 1 d .
H3A H 0.9989 0.5833 0.6480 0.100 Uiso 1 1 calc R
N4 N 1.2200(2) 0.5459(2) 0.6276(3) 0.0422(12) Uani 1 1 d .
N6 N 0.6464(2) 0.4795(2) 0.8768(3) 0.0410(12) Uani 1 1 d .
H6A H 0.6605 0.5189 0.8955 0.049 Uiso 1 1 calc R
N5 N 0.4409(2) 0.4594(2) 0.8649(3) 0.0355(11) Uani 1 1 d .
N7 N 1.0083(3) 0.4570(3) 0.8531(4) 0.080(2) Uani 1 1 d .
H7A H 0.9900 0.4207 0.8303 0.097 Uiso 1 1 calc R
N8 N 1.2143(2) 0.4567(3) 0.8477(3) 0.0444(12) Uani 1 1 d .
O1 O 0.68885(19) 0.6203(2) 0.6936(3) 0.0551(12) Uani 1 1 d .
O2 O 0.9871(2) 0.4363(3) 0.6021(5) 0.103(2) Uani 1 1 d .
O3 O 0.6794(2) 0.3779(2) 0.8249(3) 0.0599(13) Uani 1 1 d .
O4 O 0.9868(3) 0.5632(4) 0.9081(5) 0.131(3) Uani 1 1 d .
O10 O 0.3341(2) 0.5757(2) 0.7782(3) 0.0528(11) Uani 1 1 d .
O9 O 0.32570(19) 0.56114(18) 0.9239(3) 0.0451(11) Uani 1 1 d .
O11 O 0.3313(2) 0.83205(18) 1.0895(3) 0.0493(11) Uani 1 1 d .
O12 O 0.33605(19) 0.90463(17) 0.9789(3) 0.0423(10) Uani 1 1 d .
O7 O 0.3323(2) 0.42217(18) 0.7074(3) 0.0500(11) Uani 1 1 d .
O8 O 0.32700(19) 0.43873(17) 0.5618(3) 0.0413(10) Uani 1 1 d .
O6 O 0.3267(2) 0.16705(17) 0.3943(3) 0.0488(11) Uani 1 1 d .
O5 O 0.33223(19) 0.09491(17) 0.5074(3) 0.0438(10) Uani 1 1 d .
O13 O 0.2335(4) 0.2444(3) 0.8058(6) 0.053(2) Uani 0.50 1 d P
H13C H 0.2594 0.2735 0.8317 0.064 Uiso 0.50 1 d PR
H13D H 0.2537 0.2064 0.8037 0.064 Uiso 0.50 1 d PR
O14 O 0.7626(6) 0.2584(6) 0.8477(9) 0.030(3) Uani 0.25 1 d P
H14C H 0.7412 0.2956 0.8392 0.036 Uiso 0.25 1 d PR
H14D H 0.7367 0.2286 0.8668 0.036 Uiso 0.25 1 d PR
S1 S 0.33024(8) 0.70434(7) 0.97884(10) 0.0413(4) Uani 1 1 d .
S2 S 0.32841(8) 0.29556(7) 0.50513(10) 0.0402(4) Uani 1 1 d .
C6 C 0.6993(3) 0.5663(4) 0.6591(4) 0.0457(15) Uani 1 1 d .
C13 C 0.9709(3) 0.4933(4) 0.6212(5) 0.066(2) Uani 1 1 d .
C7 C 0.7681(3) 0.5426(3) 0.6434(4) 0.0463(15) Uani 1 1 d .
C8 C 0.7888(3) 0.4764(3) 0.6442(5) 0.062(2) Uani 1 1 d .
H8 H 0.7591 0.4409 0.6506 0.075 Uiso 1 1 calc R
C9 C 0.8556(3) 0.4622(4) 0.6352(6) 0.073(2) Uani 1 1 d .
H9 H 0.8689 0.4167 0.6337 0.088 Uiso 1 1 calc R
C10 C 0.9007(3) 0.5113(4) 0.6287(6) 0.0766(17) Uani 1 1 d .
C11 C 0.8795(3) 0.5778(4) 0.6233(5) 0.0766(17) Uani 1 1 d .
H11 H 0.9093 0.6125 0.6132 0.092 Uiso 1 1 calc R
C12 C 0.8126(3) 0.5941(4) 0.6328(6) 0.087(3) Uani 1 1 d .
H12 H 0.7989 0.6395 0.6319 0.105 Uiso 1 1 calc R
C1 C 0.4766(3) 0.4816(3) 0.6157(5) 0.063(2) Uani 1 1 d .
H1 H 0.4506 0.4441 0.5988 0.076 Uiso 1 1 calc R
C2 C 0.5425(3) 0.4743(3) 0.6170(5) 0.0560(19) Uani 1 1 d .
H2 H 0.5606 0.4323 0.6029 0.067 Uiso 1 1 calc R
C3 C 0.5830(3) 0.5293(3) 0.6391(3) 0.0357(13) Uani 1 1 d .
C4 C 0.5537(3) 0.5903(3) 0.6593(4) 0.0555(18) Uani 1 1 d .
H4 H 0.5787 0.6290 0.6740 0.067 Uiso 1 1 calc R
C5 C 0.4860(3) 0.5920(3) 0.6569(5) 0.0561(18) Uani 1 1 d .
H5 H 0.4664 0.6334 0.6702 0.067 Uiso 1 1 calc R
C16 C 1.1835(3) 0.4913(4) 0.6047(5) 0.066(2) Uani 1 1 d .
H16 H 1.2053 0.4527 0.5860 0.079 Uiso 1 1 calc R
C15 C 1.1159(3) 0.4871(4) 0.6065(5) 0.074(2) Uani 1 1 d .
H15 H 1.0939 0.4468 0.5899 0.089 Uiso 1 1 calc R
C14 C 1.0824(3) 0.5420(4) 0.6324(6) 0.0827(19) Uani 1 1 d .
C18 C 1.1205(3) 0.5981(4) 0.6581(6) 0.0827(19) Uani 1 1 d .
H18 H 1.0999 0.6369 0.6785 0.099 Uiso 1 1 calc R
C17 C 1.1868(3) 0.5986(4) 0.6548(6) 0.087(3) Uani 1 1 d .
H17 H 1.2097 0.6380 0.6727 0.104 Uiso 1 1 calc R
C24 C 0.6929(3) 0.4336(4) 0.8561(4) 0.0517(17) Uani 1 1 d .
C31 C 0.9676(4) 0.5051(5) 0.8837(5) 0.073(2) Uani 1 1 d .
C25 C 0.7634(3) 0.4567(4) 0.8716(4) 0.0543(18) Uani 1 1 d .
C26 C 0.8085(4) 0.4057(5) 0.8824(6) 0.100(3) Uani 1 1 d .
H26 H 0.7948 0.3605 0.8870 0.120 Uiso 1 1 calc R
C27 C 0.8768(4) 0.4215(5) 0.8868(7) 0.108(3) Uani 1 1 d .
H27 H 0.9079 0.3866 0.8922 0.130 Uiso 1 1 calc R
C28 C 0.8967(3) 0.4881(4) 0.8830(5) 0.070(2) Uani 1 1 d .
C29 C 0.8504(4) 0.5381(4) 0.8801(5) 0.075(2) Uani 1 1 d .
H29 H 0.8636 0.5836 0.8815 0.091 Uiso 1 1 calc R
C30 C 0.7832(3) 0.5226(4) 0.8750(5) 0.073(2) Uani 1 1 d .
H30 H 0.7523 0.5577 0.8739 0.087 Uiso 1 1 calc R
C19 C 0.4791(3) 0.4067(3) 0.8483(5) 0.0579(18) Uani 1 1 d .
H19 H 0.4584 0.3652 0.8347 0.069 Uiso 1 1 calc R
C20 C 0.5476(3) 0.4079(3) 0.8495(5) 0.0557(18) Uani 1 1 d .
H20 H 0.5715 0.3691 0.8366 0.067 Uiso 1 1 calc R
C21 C 0.5787(3) 0.4700(3) 0.8711(4) 0.0399(14) Uani 1 1 d .
C22 C 0.5396(3) 0.5244(3) 0.8904(4) 0.0500(17) Uani 1 1 d .
H22 H 0.5586 0.5665 0.9056 0.060 Uiso 1 1 calc R
C23 C 0.4732(3) 0.5170(3) 0.8873(5) 0.0564(18) Uani 1 1 d .
H23 H 0.4485 0.5548 0.9020 0.068 Uiso 1 1 calc R
C34 C 1.1779(4) 0.4051(4) 0.8211(6) 0.093(3) Uani 1 1 d .
H34 H 1.1982 0.3666 0.7991 0.111 Uiso 1 1 calc R
C33 C 1.1104(3) 0.4046(4) 0.8237(6) 0.0821(18) Uani 1 1 d .
H33 H 1.0869 0.3659 0.8042 0.099 Uiso 1 1 calc R
C32 C 1.0771(3) 0.4602(4) 0.8548(6) 0.0821(18) Uani 1 1 d .
C36 C 1.1137(4) 0.5141(4) 0.8778(5) 0.082(3) Uani 1 1 d .
H36 H 1.0941 0.5538 0.8973 0.098 Uiso 1 1 calc R
C35 C 1.1821(3) 0.5115(4) 0.8730(5) 0.077(2) Uani 1 1 d .
H35 H 1.2064 0.5506 0.8886 0.093 Uiso 1 1 calc R
C42 C 0.3309(2) 0.4010(3) 0.6289(4) 0.0302(13) Uani 1 1 d .
C48 C 0.3337(3) 0.8452(3) 1.0085(4) 0.0369(14) Uani 1 1 d .
C41 C 0.3344(3) 0.3261(3) 0.6138(3) 0.0349(13) Uani 1 1 d .
C40 C 0.3408(4) 0.2750(3) 0.6737(4) 0.059(2) Uani 1 1 d .
H40 H 0.3436 0.2818 0.7355 0.070 Uiso 1 1 calc R
C39 C 0.3427(4) 0.2094(3) 0.6329(4) 0.062(2) Uani 1 1 d .
H39 H 0.3489 0.1688 0.6650 0.075 Uiso 1 1 calc R
C38 C 0.3346(3) 0.2126(2) 0.5424(4) 0.0371(14) Uani 1 1 d .
C43 C 0.3310(3) 0.5998(3) 0.8550(4) 0.0367(14) Uani 1 1 d .
C37 C 0.3295(3) 0.1548(3) 0.4762(4) 0.0365(13) Uani 1 1 d .
C44 C 0.3346(3) 0.6734(3) 0.8721(4) 0.0366(14) Uani 1 1 d .
C45 C 0.3416(3) 0.7246(3) 0.8127(4) 0.0571(19) Uani 1 1 d .
H45 H 0.3454 0.7176 0.7517 0.069 Uiso 1 1 calc R
C46 C 0.3424(3) 0.7903(3) 0.8533(4) 0.0573(19) Uani 1 1 d .
H46 H 0.3462 0.8311 0.8219 0.069 Uiso 1 1 calc R
C47 C 0.3370(3) 0.7868(2) 0.9421(4) 0.0400(15) 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'
S S 0.1246 0.1234 '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
N4 Cd1 O10 86.51(16) 1_455 .
N4 Cd1 O8 88.81(15) 1_455 .
O10 Cd1 O8 128.22(14) . .
N4 Cd1 N1 173.89(16) 1_455 .
O10 Cd1 N1 90.45(15) . .
O8 Cd1 N1 88.90(14) . .
N4 Cd1 O12 96.47(15) 1_455 4_575
O10 Cd1 O12 142.98(13) . 4_575
O8 Cd1 O12 88.79(12) . 4_575
N1 Cd1 O12 89.14(14) . 4_575
N4 Cd1 O11 91.26(15) 1_455 4_575
O10 Cd1 O11 89.36(14) . 4_575
O8 Cd1 O11 142.32(14) . 4_575
N1 Cd1 O11 94.01(14) . 4_575
O12 Cd1 O11 53.77(12) 4_575 4_575
N4 Cd1 O7 87.42(14) 1_455 .
O10 Cd1 O7 77.59(13) . .
O8 Cd1 O7 50.68(12) . .
N1 Cd1 O7 86.75(14) . .
O12 Cd1 O7 139.29(11) 4_575 .
O11 Cd1 O7 166.94(13) 4_575 .
N4 Cd1 C48 94.15(16) 1_455 4_575
O10 Cd1 C48 116.17(16) . 4_575
O8 Cd1 C48 115.60(16) . 4_575
N1 Cd1 C48 91.95(15) . 4_575
O12 Cd1 C48 26.92(14) 4_575 4_575
O11 Cd1 C48 26.85(14) 4_575 4_575
O7 Cd1 C48 166.21(15) . 4_575
N8 Cd2 N5 175.40(17) 1_455 .
N8 Cd2 O7 93.82(16) 1_455 .
N5 Cd2 O7 87.06(15) . .
N8 Cd2 O9 87.16(16) 1_455 .
N5 Cd2 O9 88.85(14) . .
O7 Cd2 O9 130.75(14) . .
N8 Cd2 O6 90.96(16) 1_455 4_566
N5 Cd2 O6 93.57(14) . 4_566
O7 Cd2 O6 88.23(13) . 4_566
O9 Cd2 O6 141.01(14) . 4_566
N8 Cd2 O5 91.94(15) 1_455 4_566
N5 Cd2 O5 90.15(14) . 4_566
O7 Cd2 O5 141.69(13) . 4_566
O9 Cd2 O5 87.32(13) . 4_566
O6 Cd2 O5 53.80(12) 4_566 4_566
N8 Cd2 O10 91.84(15) 1_455 .
N5 Cd2 O10 83.90(14) . .
O7 Cd2 O10 78.83(12) . .
O9 Cd2 O10 51.94(12) . .
O6 Cd2 O10 166.92(12) 4_566 .
O5 Cd2 O10 138.80(12) 4_566 .
C6 N2 C3 126.3(5) . .
C1 N1 C5 115.4(5) . .
C1 N1 Cd1 121.1(4) . .
C5 N1 Cd1 123.3(4) . .
C13 N3 C14 129.0(7) . .
C16 N4 C17 114.5(5) . .
C16 N4 Cd1 123.2(4) . 1_655
C17 N4 Cd1 122.2(4) . 1_655
C24 N6 C21 127.2(5) . .
C19 N5 C23 114.6(5) . .
C19 N5 Cd2 123.4(4) . .
C23 N5 Cd2 122.0(4) . .
C31 N7 C32 126.8(7) . .
C34 N8 C35 115.5(6) . .
C34 N8 Cd2 123.0(4) . 1_655
C35 N8 Cd2 121.5(4) . 1_655
C43 O10 Cd1 170.7(4) . .
C43 O10 Cd2 85.8(3) . .
Cd1 O10 Cd2 102.38(13) . .
C43 O9 Cd2 100.4(3) . .
C48 O11 Cd1 91.2(3) . 4_576
C48 O12 Cd1 92.0(3) . 4_576
C42 O7 Cd2 174.4(4) . .
C42 O7 Cd1 83.2(3) . .
Cd2 O7 Cd1 101.02(13) . .
C42 O8 Cd1 102.0(3) . .
C37 O6 Cd2 92.3(3) . 4_565
C37 O5 Cd2 91.1(3) . 4_565
C44 S1 C47 91.3(3) . .
C38 S2 C41 91.4(2) . .
O1 C6 N2 123.1(6) . .
O1 C6 C7 122.2(6) . .
N2 C6 C7 114.6(6) . .
O2 C13 N3 121.9(7) . .
O2 C13 C10 121.5(7) . .
N3 C13 C10 116.6(7) . .
C8 C7 C12 119.4(6) . .
C8 C7 C6 125.6(6) . .
C12 C7 C6 114.9(6) . .
C7 C8 C9 119.3(6) . .
C10 C9 C8 122.8(7) . .
C9 C10 C11 118.0(7) . .
C9 C10 C13 120.4(7) . .
C11 C10 C13 121.5(7) . .
C10 C11 C12 120.6(7) . .
C7 C12 C11 119.7(7) . .
N1 C1 C2 124.2(6) . .
C1 C2 C3 119.8(5) . .
C2 C3 C4 117.7(5) . .
C2 C3 N2 117.1(5) . .
C4 C3 N2 125.1(5) . .
C5 C4 C3 117.8(6) . .
N1 C5 C4 125.0(5) . .
N4 C16 C15 125.6(6) . .
C14 C15 C16 119.1(7) . .
C15 C14 N3 124.2(7) . .
C15 C14 C18 115.2(6) . .
N3 C14 C18 120.6(7) . .
C17 C18 C14 122.5(7) . .
N4 C17 C18 123.0(7) . .
O3 C24 N6 122.8(6) . .
O3 C24 C25 121.1(6) . .
N6 C24 C25 116.2(6) . .
O4 C31 N7 123.0(7) . .
O4 C31 C28 119.4(8) . .
N7 C31 C28 117.6(8) . .
C30 C25 C26 119.9(7) . .
C30 C25 C24 124.8(6) . .
C26 C25 C24 115.3(7) . .
C25 C26 C27 119.8(8) . .
C28 C27 C26 119.9(8) . .
C27 C28 C29 118.6(7) . .
C27 C28 C31 120.4(7) . .
C29 C28 C31 121.0(8) . .
C28 C29 C30 121.5(7) . .
C25 C30 C29 119.8(7) . .
N5 C19 C20 125.9(6) . .
C19 C20 C21 117.0(5) . .
C22 C21 N6 118.3(5) . .
C22 C21 C20 117.5(5) . .
N6 C21 C20 124.2(5) . .
C23 C22 C21 120.2(6) . .
N5 C23 C22 124.7(6) . .
N8 C34 C33 123.1(7) . .
C34 C33 C32 121.4(7) . .
C36 C32 C33 115.7(7) . .
C36 C32 N7 125.8(7) . .
C33 C32 N7 118.4(7) . .
C32 C36 C35 120.1(7) . .
N8 C35 C36 124.0(7) . .
O8 C42 O7 124.0(5) . .
O8 C42 C41 117.7(5) . .
O7 C42 C41 118.3(5) . .
O12 C48 O11 123.1(5) . .
O12 C48 C47 117.8(5) . .
O11 C48 C47 119.1(5) . .
O12 C48 Cd1 61.1(3) . 4_576
O11 C48 Cd1 62.0(3) . 4_576
C47 C48 Cd1 177.8(4) . 4_576
C40 C41 C42 129.6(5) . .
C40 C41 S2 111.5(4) . .
C42 C41 S2 118.9(4) . .
C41 C40 C39 113.0(5) . .
C38 C39 C40 112.5(5) . .
C39 C38 C37 128.5(5) . .
C39 C38 S2 111.6(4) . .
C37 C38 S2 119.9(4) . .
O10 C43 O9 121.8(5) . .
O10 C43 C44 121.9(5) . .
O9 C43 C44 116.3(5) . .
O6 C37 O5 122.7(5) . .
O6 C37 C38 120.0(5) . .
O5 C37 C38 117.2(5) . .
C45 C44 C43 128.3(5) . .
C45 C44 S1 111.4(4) . .
C43 C44 S1 120.3(4) . .
C44 C45 C46 112.8(5) . .
C47 C46 C45 112.1(5) . .
C46 C47 C48 128.1(5) . .
C46 C47 S1 112.4(4) . .
C48 C47 S1 119.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.288(4) 1_455
Cd1 O10 2.327(4) .
Cd1 O8 2.328(4) .
Cd1 N1 2.331(4) .
Cd1 O12 2.405(4) 4_575
Cd1 O11 2.424(4) 4_575
Cd1 O7 2.724(4) .
Cd1 C48 2.746(5) 4_575
Cd2 N8 2.303(5) 1_455
Cd2 N5 2.309(4) .
Cd2 O7 2.319(4) .
Cd2 O9 2.335(3) .
Cd2 O6 2.419(3) 4_566
Cd2 O5 2.434(4) 4_566
Cd2 O10 2.670(4) .
N2 C6 1.377(7) .
N2 C3 1.400(7) .
N1 C1 1.333(7) .
N1 C5 1.327(7) .
N3 C13 1.346(9) .
N3 C14 1.379(8) .
N4 C16 1.331(8) .
N4 C17 1.313(7) .
N4 Cd1 2.288(4) 1_655
N6 C24 1.357(7) .
N6 C21 1.389(7) .
N5 C19 1.325(7) .
N5 C23 1.333(7) .
N7 C31 1.356(9) .
N7 C32 1.403(8) .
N8 C34 1.297(8) .
N8 C35 1.326(8) .
N8 Cd2 2.303(5) 1_655
O1 C6 1.202(7) .
O2 C13 1.201(9) .
O3 C24 1.208(7) .
O4 C31 1.246(9) .
O10 C43 1.244(6) .
O9 C43 1.288(6) .
O11 C48 1.241(6) .
O11 Cd1 2.424(3) 4_576
O12 C48 1.244(6) .
O12 Cd1 2.405(4) 4_576
O7 C42 1.242(6) .
O8 C42 1.240(6) .
O6 C37 1.242(6) .
O6 Cd2 2.419(3) 4_565
O5 C37 1.260(6) .
O5 Cd2 2.434(4) 4_565
S1 C44 1.712(5) .
S1 C47 1.710(5) .
S2 C38 1.716(5) .
S2 C41 1.723(5) .
C6 C7 1.511(8) .
C13 C10 1.486(9) .
C7 C8 1.360(8) .
C7 C12 1.373(8) .
C8 C9 1.405(9) .
C9 C10 1.339(9) .
C10 C11 1.369(10) .
C11 C12 1.420(9) .
C1 C2 1.349(8) .
C2 C3 1.379(7) .
C3 C4 1.377(7) .
C4 C5 1.379(8) .
C16 C15 1.383(8) .
C15 C14 1.344(9) .
C14 C18 1.380(9) .
C18 C17 1.356(8) .
C24 C25 1.507(9) .
C31 C28 1.482(10) .
C25 C30 1.349(9) .
C25 C26 1.359(9) .
C26 C27 1.424(10) .
C27 C28 1.364(11) .
C28 C29 1.357(9) .
C29 C30 1.399(9) .
C19 C20 1.395(8) .
C20 C21 1.395(8) .
C21 C22 1.372(7) .
C22 C23 1.359(8) .
C34 C33 1.378(9) .
C33 C32 1.381(9) .
C32 C36 1.320(9) .
C36 C35 1.403(9) .
C42 C41 1.485(7) .
C48 C47 1.517(7) .
C48 Cd1 2.746(5) 4_576
C41 C40 1.339(7) .
C40 C39 1.420(7) .
C39 C38 1.350(7) .
C38 C37 1.498(7) .
C43 C44 1.462(7) .
C44 C45 1.353(7) .
C45 C46 1.419(8) .
C46 C47 1.341(7) .
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 0.250 -0.060 596 50 ' '
2 0.499 0.250 -0.037 195 15 ' '
3 1.003 0.750 0.022 596 50 ' '
4 0.501 0.750 0.014 195 15 ' '
