#------------------------------------------------------------------------------
#$Date: 2016-06-03 09:47:46 +0300 (Fri, 03 Jun 2016) $
#$Revision: 183271 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/54/7225432.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_7225432
loop_
_publ_author_name
'Nie, Ai-Yang'
'Tong, Yong-Li'
'Zhou, Hu'
'Cao, Ling-Ling'
'Yu, Hui'
'Shi, Chao'
'Yuan, Aihua'
_publ_section_title
;
 Eight Zn(II) and Cd(II) complexes based on the aromatic C-centered
 triangular multicarboxylate and N-donor mixed ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA10144E
_journal_year                    2016
_chemical_formula_moiety         'C50 H44 Cd3 N2 O16'
_chemical_formula_sum            'C50 H44 Cd3 N2 O16'
_chemical_formula_weight         1266.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.384(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.054(3)
_cell_length_b                   25.465(2)
_cell_length_c                   17.291(3)
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.15
_cell_volume                     6044.2(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47878
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.7773
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0437
_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)+(0.0500P)²+1.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                8651
_reflns_number_total             11899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra10144e2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        6044.0(17)
_cod_original_sg_symbol_Hall     '-P 2yac '
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               7225432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.2800(3) 0.85236(16) -0.0399(2) 0.0447(8) Uani 1 1 d .
H1 H 0.2167 0.8384 -0.0672 0.054 Uiso 1 1 calc R
C2 C 0.2606(3) 0.90611(16) -0.0059(2) 0.0454(8) Uani 1 1 d .
C3 C 0.1780(3) 0.93331(16) -0.0419(3) 0.0471(8) Uani 1 1 d .
H3 H 0.1367 0.9194 -0.0865 0.056 Uiso 1 1 calc R
C4 C 0.1565(3) 0.98154(17) -0.0117(2) 0.0475(9) Uani 1 1 d .
H4 H 0.1007 0.9997 -0.0360 0.057 Uiso 1 1 calc R
C5 C 0.2181(3) 1.00225(17) 0.0543(3) 0.0463(8) Uani 1 1 d .
C6 C 0.3017(3) 0.97507(17) 0.0899(2) 0.0465(8) Uani 1 1 d .
H6 H 0.3436 0.9890 0.1342 0.056 Uiso 1 1 calc R
C7 C 0.3230(3) 0.92705(17) 0.0594(2) 0.0465(8) Uani 1 1 d .
H7 H 0.3792 0.9090 0.0831 0.056 Uiso 1 1 calc R
C8 C 0.1944(3) 1.05402(17) 0.0866(2) 0.0463(8) Uani 1 1 d .
C9 C 0.3225(3) 0.81310(16) 0.0252(2) 0.0449(8) Uani 1 1 d .
C10 C 0.2552(3) 0.79395(15) 0.0683(2) 0.0440(8) Uani 1 1 d .
H10 H 0.1902 0.8040 0.0540 0.053 Uiso 1 1 calc R
C11 C 0.2852(3) 0.76063(17) 0.1310(3) 0.0464(8) Uani 1 1 d .
H11 H 0.2411 0.7485 0.1600 0.056 Uiso 1 1 calc R
C12 C 0.3870(3) 0.74439(16) 0.1517(3) 0.0448(8) Uani 1 1 d .
C13 C 0.4491(3) 0.76308(16) 0.1025(3) 0.0452(8) Uani 1 1 d .
H13 H 0.5139 0.7524 0.1126 0.054 Uiso 1 1 calc R
C14 C 0.4147(3) 0.79679(16) 0.0400(3) 0.0467(8) Uani 1 1 d .
H14 H 0.4562 0.8081 0.0082 0.056 Uiso 1 1 calc R
C15 C 0.4226(3) 0.71121(16) 0.2227(3) 0.0438(8) Uani 1 1 d .
C16 C 0.3429(3) 0.85657(16) -0.1017(3) 0.0447(8) Uani 1 1 d .
C17 C 0.3398(3) 0.81858(17) -0.1559(3) 0.0484(9) Uani 1 1 d .
H17 H 0.2989 0.7903 -0.1529 0.058 Uiso 1 1 calc R
C18 C 0.3897(3) 0.81709(17) -0.2146(3) 0.0479(9) Uani 1 1 d .
H18 H 0.3808 0.7892 -0.2502 0.058 Uiso 1 1 calc R
C19 C 0.4511(3) 0.85526(17) -0.2214(2) 0.0471(9) Uani 1 1 d .
C20 C 0.4699(3) 0.89405(18) -0.1610(3) 0.0507(9) Uani 1 1 d .
H20 H 0.5189 0.9188 -0.1599 0.061 Uiso 1 1 calc R
C21 C 0.4126(3) 0.89468(17) -0.1017(3) 0.0486(9) Uani 1 1 d .
H21 H 0.4224 0.9208 -0.0632 0.058 Uiso 1 1 calc R
C22 C 0.5058(3) 0.85685(17) -0.2872(3) 0.0487(9) Uani 1 1 d .
C23 C 0.0889(3) 0.64740(15) 0.6768(3) 0.0445(8) Uani 1 1 d .
H23 H 0.1297 0.6612 0.7258 0.053 Uiso 1 1 calc R
C24 C 0.1517(3) 0.64542(16) 0.6153(3) 0.0450(8) Uani 1 1 d .
C25 C 0.1428(3) 0.60990(17) 0.5513(3) 0.0464(8) Uani 1 1 d .
H25 H 0.0956 0.5838 0.5473 0.056 Uiso 1 1 calc R
C26 C 0.1959(3) 0.61051(16) 0.4964(2) 0.0458(8) Uani 1 1 d .
H26 H 0.1842 0.5871 0.4541 0.055 Uiso 1 1 calc R
C27 C 0.2717(3) 0.64881(16) 0.5052(2) 0.0455(8) Uani 1 1 d .
C28 C 0.2888(3) 0.68278(16) 0.5700(3) 0.0460(8) Uani 1 1 d .
H28 H 0.3405 0.7064 0.5780 0.055 Uiso 1 1 calc R
C29 C 0.2267(3) 0.68028(16) 0.6219(2) 0.0447(8) Uani 1 1 d .
H29 H 0.2367 0.7038 0.6640 0.054 Uiso 1 1 calc R
C30 C 0.3360(3) 0.65018(17) 0.4467(3) 0.0461(8) Uani 1 1 d .
C31 C 0.0536(3) 0.59299(16) 0.6956(3) 0.0446(8) Uani 1 1 d .
C32 C -0.0341(3) 0.57188(16) 0.6511(2) 0.0458(8) Uani 1 1 d .
H32 H -0.0693 0.5895 0.6070 0.055 Uiso 1 1 calc R
C33 C -0.0668(3) 0.52408(18) 0.6748(3) 0.0482(9) Uani 1 1 d .
H33 H -0.1269 0.5114 0.6481 0.058 Uiso 1 1 calc R
C34 C -0.0155(3) 0.49584(17) 0.7340(3) 0.0470(9) Uani 1 1 d .
C35 C 0.0695(3) 0.51528(16) 0.7777(3) 0.0465(8) Uani 1 1 d .
H35 H 0.1059 0.4950 0.8181 0.056 Uiso 1 1 calc R
C36 C 0.1033(3) 0.56592(16) 0.7625(3) 0.0463(8) Uani 1 1 d .
H36 H 0.1572 0.5807 0.7962 0.056 Uiso 1 1 calc R
C37 C -0.0494(3) 0.44305(17) 0.7590(3) 0.0464(8) Uani 1 1 d .
C38 C 0.0035(3) 0.68595(16) 0.6512(3) 0.0458(8) Uani 1 1 d .
C39 C -0.0328(3) 0.70103(16) 0.5777(2) 0.0453(8) Uani 1 1 d .
H39 H -0.0053 0.6887 0.5368 0.054 Uiso 1 1 calc R
C40 C -0.1100(3) 0.73444(17) 0.5615(2) 0.0468(8) Uani 1 1 d .
H40 H -0.1347 0.7458 0.5099 0.056 Uiso 1 1 calc R
C41 C -0.1518(3) 0.75152(16) 0.6239(3) 0.0461(8) Uani 1 1 d .
C42 C -0.1177(3) 0.73680(16) 0.7011(2) 0.0457(8) Uani 1 1 d .
H42 H -0.1462 0.7495 0.7412 0.055 Uiso 1 1 calc R
C43 C -0.0366(3) 0.70118(16) 0.7182(2) 0.0461(8) Uani 1 1 d .
H43 H -0.0116 0.6887 0.7690 0.055 Uiso 1 1 calc R
C44 C -0.2394(3) 0.78689(16) 0.6044(3) 0.0453(8) Uani 1 1 d .
C45 C 0.6197(4) 0.6254(2) 0.5233(3) 0.0589(11) Uani 1 1 d .
H45 H 0.6454 0.6588 0.5201 0.071 Uiso 1 1 calc R
C46 C 0.7346(4) 0.6206(2) 0.6478(3) 0.0644(12) Uani 1 1 d .
H46A H 0.7820 0.6338 0.6201 0.097 Uiso 1 1 calc R
H46B H 0.7647 0.5953 0.6865 0.097 Uiso 1 1 calc R
H46C H 0.7095 0.6491 0.6738 0.097 Uiso 1 1 calc R
C47 C 0.6088(4) 0.5446(2) 0.5908(3) 0.0611(12) Uani 1 1 d .
H47A H 0.5475 0.5435 0.5535 0.092 Uiso 1 1 calc R
H47B H 0.5987 0.5378 0.6430 0.092 Uiso 1 1 calc R
H47C H 0.6515 0.5184 0.5771 0.092 Uiso 1 1 calc R
C48 C -0.5290(3) 0.88826(18) 0.4158(3) 0.0485(9) Uani 1 1 d .
H48 H -0.5135 0.9186 0.4457 0.058 Uiso 1 1 calc R
C49 C -0.5923(4) 0.84087(19) 0.2951(3) 0.0545(10) Uani 1 1 d .
H49D H -0.5857 0.8134 0.3339 0.082 Uiso 1 1 calc R
H49E H -0.5478 0.8348 0.2610 0.082 Uiso 1 1 calc R
H49F H -0.6578 0.8413 0.2643 0.082 Uiso 1 1 calc R
C50 C -0.5880(4) 0.94673(19) 0.3047(3) 0.0548(10) Uani 1 1 d .
H50A H -0.6371 0.9629 0.3276 0.082 Uiso 1 1 calc R
H50B H -0.6096 0.9457 0.2481 0.082 Uiso 1 1 calc R
H50C H -0.5288 0.9667 0.3183 0.082 Uiso 1 1 calc R
Cd1 Cd 0.2500 1.124091(16) 0.2500 0.04292(9) Uani 1 2 d S
Cd2 Cd 0.48989(2) 0.657856(12) 0.362889(17) 0.04410(7) Uani 1 1 d .
Cd3 Cd -0.2500 0.374828(17) 0.7500 0.04694(10) Uani 1 2 d S
Cd4 Cd -0.42195(2) 0.839042(12) 0.572486(17) 0.04325(7) Uani 1 1 d .
N1 N 0.6512(4) 0.5946(2) 0.5889(3) 0.0649(11) Uani 1 1 d .
N2 N -0.5698(3) 0.89219(16) 0.3358(2) 0.0519(8) Uani 1 1 d .
O1 O 0.2522(2) 1.06799(12) 0.15014(18) 0.0474(6) Uani 1 1 d .
O2 O 0.1238(2) 1.07893(12) 0.05154(18) 0.0481(6) Uani 1 1 d .
O3 O 0.3631(2) 0.69260(12) 0.26275(18) 0.0464(6) Uani 1 1 d .
O4 O 0.5122(2) 0.70141(12) 0.24459(19) 0.0495(6) Uani 1 1 d .
O5 O 0.5835(2) 0.88098(13) -0.27623(19) 0.0521(7) Uani 1 1 d .
O6 O 0.4725(2) 0.83212(12) -0.34915(18) 0.0492(6) Uani 1 1 d .
O7 O 0.4090(2) 0.68098(12) 0.45725(18) 0.0463(6) Uani 1 1 d .
O8 O 0.3161(2) 0.62072(12) 0.38638(18) 0.0476(6) Uani 1 1 d .
O9 O 0.0079(3) 0.41749(12) 0.8107(2) 0.0513(7) Uani 1 1 d .
O10 O -0.1371(2) 0.43287(12) 0.72820(19) 0.0499(7) Uani 1 1 d .
O11 O -0.2642(3) 0.81755(14) 0.6539(2) 0.0542(8) Uani 1 1 d .
O12 O -0.3019(3) 0.78539(14) 0.5403(2) 0.0581(8) Uani 1 1 d .
O13 O 0.5559(3) 0.60762(15) 0.4683(2) 0.0607(8) Uani 1 1 d .
O14 O -0.5130(2) 0.84515(13) 0.44789(19) 0.0488(6) Uani 1 1 d .
O1W O 0.5692(3) 0.73606(15) 0.4041(2) 0.0625(8) Uani 1 1 d .
H1X H 0.5233 0.7499 0.4327 0.075 Uiso 1 1 d R
H1Y H 0.5719 0.7589 0.3606 0.075 Uiso 1 1 d R
O2W O -0.4626(2) 0.74979(11) 0.55851(16) 0.0433(6) Uani 1 1 d .
H2X H -0.5035 0.7425 0.5867 0.052 Uiso 1 1 d R
H2Y H -0.4067 0.7358 0.5731 0.052 Uiso 1 1 d R
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'
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
C9 C1 C16 111.5(3) . .
C9 C1 C2 112.0(3) . .
C16 C1 C2 112.4(3) . .
C9 C1 H1 106.8 . .
C16 C1 H1 106.8 . .
C2 C1 H1 106.8 . .
C7 C2 C3 120.1(4) . .
C7 C2 C1 121.6(4) . .
C3 C2 C1 118.3(4) . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 119.8(4) . .
C4 C5 C8 119.6(4) . .
C6 C5 C8 120.6(4) . .
C5 C6 C7 120.0(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 120.0(4) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O2 C8 O1 125.7(4) . .
O2 C8 C5 119.6(4) . .
O1 C8 C5 114.7(4) . .
C14 C9 C10 121.7(4) . .
C14 C9 C1 123.8(4) . .
C10 C9 C1 114.5(4) . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.3(4) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C13 C12 C11 116.9(4) . .
C13 C12 C15 122.8(4) . .
C11 C12 C15 120.2(4) . .
C14 C13 C12 121.1(4) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C9 C14 C13 120.5(4) . .
C9 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O4 C15 O3 119.3(4) . .
O4 C15 C12 120.0(4) . .
O3 C15 C12 120.8(4) . .
C17 C16 C21 115.1(4) . .
C17 C16 C1 120.1(4) . .
C21 C16 C1 124.5(4) . .
C16 C17 C18 126.9(5) . .
C16 C17 H17 116.6 . .
C18 C17 H17 116.6 . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 117.9(4) . .
C18 C19 C22 122.4(4) . .
C20 C19 C22 119.6(4) . .
C19 C20 C21 119.3(4) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C16 C21 C20 120.0(4) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
O5 C22 O6 122.8(4) . .
O5 C22 C19 118.5(4) . .
O6 C22 C19 118.6(4) . .
C24 C23 C31 112.4(3) . .
C24 C23 C38 110.7(3) . .
C31 C23 C38 111.7(3) . .
C24 C23 H23 107.3 . .
C31 C23 H23 107.3 . .
C38 C23 H23 107.3 . .
C29 C24 C25 114.8(4) . .
C29 C24 C23 118.3(4) . .
C25 C24 C23 127.0(4) . .
C26 C25 C24 125.7(4) . .
C26 C25 H25 117.2 . .
C24 C25 H25 117.2 . .
C25 C26 C27 116.9(4) . .
C25 C26 H26 121.6 . .
C27 C26 H26 121.6 . .
C28 C27 C26 120.4(4) . .
C28 C27 C30 120.2(4) . .
C26 C27 C30 119.3(4) . .
C29 C28 C27 117.9(4) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
C24 C29 C28 124.1(4) . .
C24 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
O8 C30 O7 120.9(4) . .
O8 C30 C27 119.0(4) . .
O7 C30 C27 120.2(4) . .
C36 C31 C32 119.1(4) . .
C36 C31 C23 119.6(4) . .
C32 C31 C23 120.9(4) . .
C33 C32 C31 118.4(4) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
C34 C33 C32 122.8(4) . .
C34 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
C33 C34 C35 119.7(4) . .
C33 C34 C37 123.2(4) . .
C35 C34 C37 117.0(4) . .
C34 C35 C36 121.1(4) . .
C34 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C31 C36 C35 118.2(4) . .
C31 C36 H36 120.9 . .
C35 C36 H36 120.9 . .
O9 C37 O10 128.1(4) . .
O9 C37 C34 118.1(4) . .
O10 C37 C34 113.5(4) . .
C39 C38 C43 123.8(4) . .
C39 C38 C23 125.3(4) . .
C43 C38 C23 110.8(4) . .
C38 C39 C40 120.5(4) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 118.8(4) . .
C39 C40 H40 120.6 . .
C41 C40 H40 120.6 . .
C42 C41 C40 123.2(4) . .
C42 C41 C44 118.7(4) . .
C40 C41 C44 118.1(4) . .
C41 C42 C43 118.0(4) . .
C41 C42 H42 121.0 . .
C43 C42 H42 121.0 . .
C42 C43 C38 115.7(4) . .
C42 C43 H43 122.2 . .
C38 C43 H43 122.2 . .
O12 C44 O11 112.0(4) . .
O12 C44 C41 124.1(4) . .
O11 C44 C41 123.5(4) . .
O13 C45 N1 118.4(5) . .
O13 C45 H45 120.8 . .
N1 C45 H45 120.8 . .
N1 C46 H46A 109.5 . .
N1 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N1 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O14 C48 N2 120.9(4) . .
O14 C48 H48 119.6 . .
N2 C48 H48 119.6 . .
N2 C49 H49D 109.5 . .
N2 C49 H49E 109.5 . .
H49D C49 H49E 109.5 . .
N2 C49 H49F 109.5 . .
H49D C49 H49F 109.5 . .
H49E C49 H49F 109.5 . .
N2 C50 H50A 109.5 . .
N2 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N2 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O11 Cd1 O11 95.33(17) 3_576 4_675
O11 Cd1 O1 173.43(13) 3_576 .
O11 Cd1 O1 82.14(11) 4_675 .
O11 Cd1 O1 82.14(11) 3_576 2
O11 Cd1 O1 173.43(13) 4_675 2
O1 Cd1 O1 101.01(15) . 2
O11 Cd1 O5 96.35(12) 3_576 4_576
O11 Cd1 O5 88.01(13) 4_675 4_576
O1 Cd1 O5 89.64(11) . 4_576
O1 Cd1 O5 86.25(12) 2 4_576
O11 Cd1 O5 88.01(13) 3_576 3_675
O11 Cd1 O5 96.35(12) 4_675 3_675
O1 Cd1 O5 86.25(12) . 3_675
O1 Cd1 O5 89.64(11) 2 3_675
O5 Cd1 O5 173.53(17) 4_576 3_675
O9 Cd2 O13 76.66(14) 4_665 .
O9 Cd2 O7 131.05(12) 4_665 .
O13 Cd2 O7 75.38(12) . .
O9 Cd2 O1W 143.14(14) 4_665 .
O13 Cd2 O1W 98.69(14) . .
O7 Cd2 O1W 80.63(13) . .
O9 Cd2 O3 99.40(12) 4_665 .
O13 Cd2 O3 156.15(13) . .
O7 Cd2 O3 90.81(11) . .
O1W Cd2 O3 98.09(12) . .
O9 Cd2 O4 90.32(12) 4_665 .
O13 Cd2 O4 147.35(12) . .
O7 Cd2 O4 132.22(10) . .
O1W Cd2 O4 73.97(12) . .
O3 Cd2 O4 54.73(11) . .
O10 Cd3 O10 98.27(16) . 2_456
O10 Cd3 O3 163.91(11) . 3_566
O10 Cd3 O3 90.49(11) 2_456 3_566
O10 Cd3 O3 90.49(11) . 4_566
O10 Cd3 O3 163.91(11) 2_456 4_566
O3 Cd3 O3 84.40(15) 3_566 4_566
O10 Cd3 O8 89.72(11) . 4_566
O10 Cd3 O8 86.65(11) 2_456 4_566
O3 Cd3 O8 104.31(10) 3_566 4_566
O3 Cd3 O8 79.89(11) 4_566 4_566
O10 Cd3 O8 86.65(11) . 3_566
O10 Cd3 O8 89.72(11) 2_456 3_566
O3 Cd3 O8 79.89(11) 3_566 3_566
O3 Cd3 O8 104.31(10) 4_566 3_566
O8 Cd3 O8 174.46(15) 4_566 3_566
O6 Cd4 O2 115.20(12) 1_456 4_576
O6 Cd4 O14 105.72(12) 1_456 .
O2 Cd4 O14 84.57(12) 4_576 .
O6 Cd4 O12 135.43(12) 1_456 .
O2 Cd4 O12 105.10(13) 4_576 .
O14 Cd4 O12 95.94(12) . .
O6 Cd4 O2W 78.81(11) 1_456 .
O2 Cd4 O2W 163.90(11) 4_576 .
O14 Cd4 O2W 83.85(11) . .
O12 Cd4 O2W 65.14(12) . .
O6 Cd4 O11 106.02(12) 1_456 .
O2 Cd4 O11 92.63(12) 4_576 .
O14 Cd4 O11 146.06(11) . .
O12 Cd4 O11 52.13(12) . .
O2W Cd4 O11 90.76(11) . .
C45 N1 C47 118.2(5) . .
C45 N1 C46 111.6(5) . .
C47 N1 C46 130.1(4) . .
C48 N2 C49 114.2(4) . .
C48 N2 C50 115.5(4) . .
C49 N2 C50 130.3(4) . .
C8 O1 Cd1 137.1(3) . .
C8 O2 Cd4 129.4(3) . 4_675
C15 O3 Cd3 137.2(3) . 3_566
C15 O3 Cd2 93.3(2) . .
Cd3 O3 Cd2 100.70(11) 3_566 .
C15 O4 Cd2 92.4(2) . .
C22 O5 Cd1 146.8(3) . 3_675
C22 O6 Cd4 108.0(3) . 1_654
C30 O7 Cd2 104.5(3) . .
C30 O8 Cd3 140.3(3) . 3_566
C37 O9 Cd2 130.3(3) . 4_566
C37 O10 Cd3 136.3(3) . .
C44 O11 Cd1 159.1(3) . 3_576
C44 O11 Cd4 95.6(3) . .
Cd1 O11 Cd4 102.08(12) 3_576 .
C44 O12 Cd4 100.1(3) . .
C45 O13 Cd2 121.0(4) . .
C48 O14 Cd4 120.2(3) . .
Cd2 O1W H1X 98.1 . .
Cd2 O1W H1Y 112.1 . .
H1X O1W H1Y 108.9 . .
Cd4 O2W H2X 109.4 . .
Cd4 O2W H2Y 100.7 . .
H2X O2W H2Y 115.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.527(5) .
C1 C16 1.530(5) .
C1 C2 1.537(5) .
C1 H1 0.9800 .
C2 C7 1.379(6) .
C2 C3 1.380(6) .
C3 C4 1.393(6) .
C3 H3 0.9300 .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.389(5) .
C5 C8 1.497(6) .
C6 C7 1.389(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O2 1.223(5) .
C8 O1 1.269(6) .
C9 C14 1.332(6) .
C9 C10 1.410(5) .
C10 C11 1.370(5) .
C10 H10 0.9300 .
C11 C12 1.458(5) .
C11 H11 0.9300 .
C12 C13 1.425(5) .
C12 C15 1.486(5) .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O4 1.260(5) .
C15 O3 1.286(5) .
C16 C17 1.342(6) .
C16 C21 1.379(6) .
C17 C18 1.353(6) .
C17 H17 0.9300 .
C18 C19 1.321(6) .
C18 H18 0.9300 .
C19 C20 1.421(6) .
C19 C22 1.504(6) .
C20 C21 1.433(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O5 1.232(6) .
C22 O6 1.244(6) .
C23 C24 1.522(5) .
C23 C31 1.530(5) .
C23 C38 1.541(5) .
C23 H23 0.9800 .
C24 C29 1.365(6) .
C24 C25 1.414(6) .
C25 C26 1.328(6) .
C25 H25 0.9300 .
C26 C27 1.428(6) .
C26 H26 0.9300 .
C27 C28 1.395(6) .
C27 C30 1.496(5) .
C28 C29 1.380(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 O8 1.266(6) .
C30 O7 1.272(6) .
C31 C36 1.398(5) .
C31 C32 1.412(6) .
C32 C33 1.393(6) .
C32 H32 0.9300 .
C33 C34 1.329(6) .
C33 H33 0.9300 .
C34 C35 1.362(6) .
C34 C37 1.519(5) .
C35 C36 1.418(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O9 1.250(5) .
C37 O10 1.260(6) .
C38 C39 1.320(6) .
C38 C43 1.445(5) .
C39 C40 1.360(5) .
C39 H39 0.9300 .
C40 C41 1.404(6) .
C40 H40 0.9300 .
C41 C42 1.370(6) .
C41 C44 1.504(5) .
C42 C43 1.437(5) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O12 1.259(6) .
C44 O11 1.260(5) .
C45 O13 1.245(7) .
C45 N1 1.371(6) .
C45 H45 0.9300 .
C46 N1 1.529(8) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 N1 1.409(7) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O14 1.229(5) .
C48 N2 1.383(6) .
C48 H48 0.9300 .
C49 N2 1.485(6) .
C49 H49D 0.9600 .
C49 H49E 0.9600 .
C49 H49F 0.9600 .
C50 N2 1.491(5) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
Cd1 O11 2.207(4) 3_576
Cd1 O11 2.207(4) 4_675
Cd1 O1 2.246(3) .
Cd1 O1 2.246(3) 2
Cd1 O5 2.290(3) 4_576
Cd1 O5 2.290(3) 3_675
Cd2 O9 2.158(3) 4_665
Cd2 O13 2.257(4) .
Cd2 O7 2.258(3) .
Cd2 O1W 2.319(4) .
Cd2 O3 2.373(3) .
Cd2 O4 2.406(3) .
Cd3 O10 2.259(3) .
Cd3 O10 2.259(3) 2_456
Cd3 O3 2.318(3) 3_566
Cd3 O3 2.318(3) 4_566
Cd3 O8 2.344(3) 4_566
Cd3 O8 2.344(3) 3_566
Cd4 O6 2.220(3) 1_456
Cd4 O2 2.238(3) 4_576
Cd4 O14 2.263(3) .
Cd4 O12 2.330(3) .
Cd4 O2W 2.343(3) .
Cd4 O11 2.420(3) .
O2 Cd4 2.238(3) 4_675
O3 Cd3 2.318(3) 3_566
O5 Cd1 2.290(3) 3_675
O6 Cd4 2.220(3) 1_654
O8 Cd3 2.345(3) 3_566
O9 Cd2 2.158(3) 4_566
O11 Cd1 2.207(4) 3_576
O1W H1X 0.9604 .
O1W H1Y 0.9591 .
O2W H2X 0.8507 .
O2W H2Y 0.8502 .
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
C9 C1 C2 C7 37.6(6) . .
C16 C1 C2 C7 -88.9(5) . .
C9 C1 C2 C3 -141.8(4) . .
C16 C1 C2 C3 91.7(5) . .
C7 C2 C3 C4 -1.1(7) . .
C1 C2 C3 C4 178.3(4) . .
C2 C3 C4 C5 0.3(7) . .
C3 C4 C5 C6 0.5(7) . .
C3 C4 C5 C8 -179.9(4) . .
C4 C5 C6 C7 -0.4(6) . .
C8 C5 C6 C7 180.0(4) . .
C3 C2 C7 C6 1.2(6) . .
C1 C2 C7 C6 -178.2(4) . .
C5 C6 C7 C2 -0.5(7) . .
C4 C5 C8 O2 -4.3(6) . .
C6 C5 C8 O2 175.4(4) . .
C4 C5 C8 O1 175.7(4) . .
C6 C5 C8 O1 -4.6(6) . .
C16 C1 C9 C14 18.8(6) . .
C2 C1 C9 C14 -108.2(5) . .
C16 C1 C9 C10 -159.8(4) . .
C2 C1 C9 C10 73.3(5) . .
C14 C9 C10 C11 4.9(7) . .
C1 C9 C10 C11 -176.5(4) . .
C9 C10 C11 C12 -1.2(7) . .
C10 C11 C12 C13 -2.3(6) . .
C10 C11 C12 C15 175.9(4) . .
C11 C12 C13 C14 2.5(7) . .
C15 C12 C13 C14 -175.6(4) . .
C10 C9 C14 C13 -4.7(7) . .
C1 C9 C14 C13 176.8(4) . .
C12 C13 C14 C9 0.9(7) . .
C13 C12 C15 O4 4.8(7) . .
C11 C12 C15 O4 -173.3(4) . .
C13 C12 C15 O3 -175.8(4) . .
C11 C12 C15 O3 6.1(6) . .
C9 C1 C16 C17 76.2(5) . .
C2 C1 C16 C17 -157.1(4) . .
C9 C1 C16 C21 -96.5(5) . .
C2 C1 C16 C21 30.2(6) . .
C21 C16 C17 C18 -7.6(7) . .
C1 C16 C17 C18 179.0(4) . .
C16 C17 C18 C19 1.8(7) . .
C17 C18 C19 C20 6.5(6) . .
C17 C18 C19 C22 -177.6(4) . .
C18 C19 C20 C21 -8.5(6) . .
C22 C19 C20 C21 175.4(4) . .
C17 C16 C21 C20 4.8(6) . .
C1 C16 C21 C20 177.9(4) . .
C19 C20 C21 C16 2.7(6) . .
C18 C19 C22 O5 -154.9(4) . .
C20 C19 C22 O5 21.0(6) . .
C18 C19 C22 O6 22.4(6) . .
C20 C19 C22 O6 -161.7(4) . .
C31 C23 C24 C29 -145.5(4) . .
C38 C23 C24 C29 88.8(5) . .
C31 C23 C24 C25 32.8(6) . .
C38 C23 C24 C25 -92.9(5) . .
C29 C24 C25 C26 -4.8(6) . .
C23 C24 C25 C26 176.9(4) . .
C24 C25 C26 C27 3.3(6) . .
C25 C26 C27 C28 1.3(6) . .
C25 C26 C27 C30 177.9(4) . .
C26 C27 C28 C29 -4.0(6) . .
C30 C27 C28 C29 179.4(3) . .
C25 C24 C29 C28 1.7(6) . .
C23 C24 C29 C28 -179.8(4) . .
C27 C28 C29 C24 2.4(6) . .
C28 C27 C30 O8 -176.7(4) . .
C26 C27 C30 O8 6.7(6) . .
C28 C27 C30 O7 2.6(6) . .
C26 C27 C30 O7 -174.0(4) . .
C24 C23 C31 C36 98.0(5) . .
C38 C23 C31 C36 -136.9(4) . .
C24 C23 C31 C32 -88.5(5) . .
C38 C23 C31 C32 36.6(5) . .
C36 C31 C32 C33 -1.3(6) . .
C23 C31 C32 C33 -174.9(4) . .
C31 C32 C33 C34 -4.8(7) . .
C32 C33 C34 C35 4.7(7) . .
C32 C33 C34 C37 -178.5(4) . .
C33 C34 C35 C36 1.7(7) . .
C37 C34 C35 C36 -175.4(4) . .
C32 C31 C36 C35 7.2(6) . .
C23 C31 C36 C35 -179.2(4) . .
C34 C35 C36 C31 -7.6(6) . .
C33 C34 C37 O9 173.8(4) . .
C35 C34 C37 O9 -9.3(6) . .
C33 C34 C37 O10 -11.8(6) . .
C35 C34 C37 O10 165.2(4) . .
C24 C23 C38 C39 22.5(6) . .
C31 C23 C38 C39 -103.6(5) . .
C24 C23 C38 C43 -161.2(4) . .
C31 C23 C38 C43 72.7(5) . .
C43 C38 C39 C40 2.7(7) . .
C23 C38 C39 C40 178.5(4) . .
C38 C39 C40 C41 -1.5(7) . .
C39 C40 C41 C42 1.0(7) . .
C39 C40 C41 C44 -177.8(4) . .
C40 C41 C42 C43 -1.5(7) . .
C44 C41 C42 C43 177.3(4) . .
C41 C42 C43 C38 2.3(6) . .
C39 C38 C43 C42 -3.1(7) . .
C23 C38 C43 C42 -179.4(4) . .
C42 C41 C44 O12 -147.6(5) . .
C40 C41 C44 O12 31.3(7) . .
C42 C41 C44 O11 24.5(7) . .
C40 C41 C44 O11 -156.6(5) . .
O13 C45 N1 C47 -0.7(8) . .
O13 C45 N1 C46 175.8(5) . .
O14 C48 N2 C49 0.7(6) . .
O14 C48 N2 C50 178.4(4) . .
O2 C8 O1 Cd1 19.9(7) . .
C5 C8 O1 Cd1 -160.1(3) . .
O11 Cd1 O1 C8 -63.5(4) 4_675 .
O1 Cd1 O1 C8 110.7(4) 2 .
O5 Cd1 O1 C8 24.6(4) 4_576 .
O5 Cd1 O1 C8 -160.4(4) 3_675 .
O1 C8 O2 Cd4 9.0(7) . 4_675
C5 C8 O2 Cd4 -171.0(3) . 4_675
O4 C15 O3 Cd3 -104.0(5) . 3_566
C12 C15 O3 Cd3 76.6(5) . 3_566
O4 C15 O3 Cd2 5.5(4) . .
C12 C15 O3 Cd2 -173.9(4) . .
O9 Cd2 O3 C15 -86.8(3) 4_665 .
O13 Cd2 O3 C15 -165.0(3) . .
O7 Cd2 O3 C15 141.3(3) . .
O1W Cd2 O3 C15 60.7(3) . .
O4 Cd2 O3 C15 -3.1(2) . .
O9 Cd2 O3 Cd3 52.60(13) 4_665 3_566
O13 Cd2 O3 Cd3 -25.6(4) . 3_566
O7 Cd2 O3 Cd3 -79.32(12) . 3_566
O1W Cd2 O3 Cd3 -159.97(13) . 3_566
O4 Cd2 O3 Cd3 136.27(17) . 3_566
O3 C15 O4 Cd2 -5.5(4) . .
C12 C15 O4 Cd2 173.9(4) . .
O9 Cd2 O4 C15 104.5(3) 4_665 .
O13 Cd2 O4 C15 169.7(3) . .
O7 Cd2 O4 C15 -48.6(3) . .
O1W Cd2 O4 C15 -109.3(3) . .
O3 Cd2 O4 C15 3.2(2) . .
O6 C22 O5 Cd1 -73.3(7) . 3_675
C19 C22 O5 Cd1 103.9(6) . 3_675
O5 C22 O6 Cd4 1.4(5) . 1_654
C19 C22 O6 Cd4 -175.8(3) . 1_654
O8 C30 O7 Cd2 -8.9(4) . .
C27 C30 O7 Cd2 171.9(3) . .
O9 Cd2 O7 C30 -33.5(3) 4_665 .
O13 Cd2 O7 C30 -90.5(3) . .
O1W Cd2 O7 C30 167.8(3) . .
O3 Cd2 O7 C30 69.8(3) . .
O4 Cd2 O7 C30 109.7(3) . .
O7 C30 O8 Cd3 -74.5(6) . 3_566
C27 C30 O8 Cd3 104.8(5) . 3_566
O10 C37 O9 Cd2 6.3(7) . 4_566
C34 C37 O9 Cd2 179.8(3) . 4_566
O9 C37 O10 Cd3 8.9(7) . .
C34 C37 O10 Cd3 -164.9(3) . .
O10 Cd3 O10 C37 120.7(4) 2_456 .
O3 Cd3 O10 C37 -116.9(5) 3_566 .
O3 Cd3 O10 C37 -45.7(4) 4_566 .
O8 Cd3 O10 C37 34.1(4) 4_566 .
O8 Cd3 O10 C37 -150.1(4) 3_566 .
O12 C44 O11 Cd1 -144.1(7) . 3_576
C41 C44 O11 Cd1 42.9(11) . 3_576
O12 C44 O11 Cd4 3.8(4) . .
C41 C44 O11 Cd4 -169.1(4) . .
O6 Cd4 O11 C44 133.3(3) 1_456 .
O2 Cd4 O11 C44 -109.6(3) 4_576 .
O14 Cd4 O11 C44 -25.4(4) . .
O12 Cd4 O11 C44 -2.4(3) . .
O2W Cd4 O11 C44 54.7(3) . .
O6 Cd4 O11 Cd1 -57.88(16) 1_456 3_576
O2 Cd4 O11 Cd1 59.28(14) 4_576 3_576
O14 Cd4 O11 Cd1 143.45(17) . 3_576
O12 Cd4 O11 Cd1 166.4(2) . 3_576
O2W Cd4 O11 Cd1 -136.46(13) . 3_576
O11 C44 O12 Cd4 -4.0(4) . .
C41 C44 O12 Cd4 168.9(4) . .
O6 Cd4 O12 C44 -70.6(4) 1_456 .
O2 Cd4 O12 C44 83.9(3) 4_576 .
O14 Cd4 O12 C44 169.8(3) . .
O2W Cd4 O12 C44 -109.8(3) . .
O11 Cd4 O12 C44 2.5(3) . .
N1 C45 O13 Cd2 174.6(3) . .
O9 Cd2 O13 C45 139.3(4) 4_665 .
O7 Cd2 O13 C45 -81.3(4) . .
O1W Cd2 O13 C45 -3.4(4) . .
O3 Cd2 O13 C45 -137.7(4) . .
O4 Cd2 O13 C45 70.4(5) . .
N2 C48 O14 Cd4 168.8(3) . .
O6 Cd4 O14 C48 98.9(3) 1_456 .
O2 Cd4 O14 C48 -15.8(3) 4_576 .
O12 Cd4 O14 C48 -120.4(3) . .
O2W Cd4 O14 C48 175.4(3) . .
O11 Cd4 O14 C48 -102.4(4) . .
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 -0.108 0.633 0.392 1491 103 ' '
