#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:23:49 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235354 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236289.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_7236289
loop_
_publ_author_name
'Meng, Xiang-min'
'Zhang, Xia'
'Qi, Peng-fei'
'Zong, Zi-ao'
'Jin, Fan'
'Fan, Yu-hua'
_publ_section_title
;
 Syntheses, structures, luminescent and photocatalytic properties of
 various polymers based on a “V”-shaped dicarboxylic acid
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              4855
_journal_paper_doi               10.1039/C6RA27509E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C33 H24 Cd N4 O4'
_chemical_formula_weight         652.96
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-15 deposited with the CCDC.
2017-01-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.863(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7764(15)
_cell_length_b                   13.6685(12)
_cell_length_c                   15.2008(13)
_cell_measurement_reflns_used    2982
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.258
_cell_measurement_theta_min      2.492
_cell_volume                     3600.8(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17884
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0764
_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)+(0.0989P)²+16.8871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                3999
_reflns_number_total             6336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra27509e2.cif
_cod_data_source_block           160401d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7236289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.56281(3) 0.60633(5) 0.66066(4) 0.0346(3) Uani 1 1 d . . .
N1 N 0.5504(4) 0.2838(5) 0.6626(5) 0.0356(17) Uani 1 1 d . . .
N2 N 0.5693(4) 0.4439(5) 0.6747(5) 0.0370(18) Uani 1 1 d . . .
N3 N 0.5772(4) 0.7727(6) 0.6872(6) 0.047(2) Uani 1 1 d . . .
N4 N 0.5542(5) 0.9279(6) 0.6719(6) 0.049(2) Uani 1 1 d . . .
O1 O 0.4506(3) 0.6451(5) 0.5564(4) 0.0492(17) Uani 1 1 d . . .
O2 O 0.4199(3) 0.5945(5) 0.6792(4) 0.0439(16) Uani 1 1 d . . .
O3 O 0.6269(3) 0.6163(5) 0.5414(4) 0.0461(16) Uani 1 1 d . . .
O4 O 0.7053(4) 0.6027(5) 0.6738(5) 0.0502(17) Uani 1 1 d . . .
C1 C 0.4022(5) 0.6242(7) 0.5998(6) 0.042(2) Uani 1 1 d . . .
C2 C 0.3173(5) 0.6336(8) 0.5525(7) 0.052(3) Uani 1 1 d . . .
C3 C 0.2605(5) 0.6190(9) 0.6006(7) 0.058(3) Uani 1 1 d . . .
H3 H 0.2715 0.5901 0.6574 0.070 Uiso 1 1 calc R A 1
C4 C 0.186(5) 0.650(4) 0.560(6) 0.063(15) Uani 0.50 1 d P . 1
H4 H 0.1476 0.6407 0.5916 0.076 Uiso 0.50 1 calc PR . 1
C5 C 0.1657(12) 0.692(2) 0.4748(16) 0.062(7) Uani 0.50 1 d P . 1
C6 C 0.2239(13) 0.705(2) 0.4283(16) 0.062(7) Uani 0.50 1 d P . 1
H6 H 0.2128 0.7318 0.3708 0.074 Uiso 0.50 1 calc PR . 1
C7 C 0.299(5) 0.676(4) 0.468(6) 0.056(14) Uani 0.50 1 d P . 1
H7 H 0.3374 0.6851 0.4360 0.067 Uiso 0.50 1 calc PR . 1
C4' C 0.185(5) 0.607(4) 0.551(6) 0.064(15) Uani 0.50 1 d P . 2
H4' H 0.1470 0.5963 0.5827 0.077 Uiso 0.50 1 calc PR . 2
C5' C 0.1616(12) 0.611(2) 0.4566(15) 0.061(6) Uani 0.50 1 d P . 2
C6' C 0.2213(13) 0.627(2) 0.4135(17) 0.059(6) Uani 0.50 1 d P . 2
H6' H 0.2096 0.6320 0.3509 0.071 Uiso 0.50 1 calc PR . 2
C7' C 0.297(5) 0.636(4) 0.459(6) 0.055(14) Uani 0.50 1 d P . 2
H7' H 0.3356 0.6436 0.4267 0.066 Uiso 0.50 1 calc PR . 2
C8 C 0.6929(5) 0.6125(7) 0.5903(7) 0.043(2) Uani 1 1 d . . .
C9 C 0.7591(6) 0.6244(8) 0.5466(7) 0.055(3) Uani 1 1 d . . .
C10 C 0.7492(6) 0.6442(8) 0.4554(7) 0.055(3) Uani 1 1 d . . .
H10 H 0.7009 0.6351 0.4175 0.066 Uiso 1 1 calc R B 1
C11 C 0.810(3) 0.677(2) 0.419(3) 0.050(9) Uani 0.50 1 d P . 1
H11 H 0.8003 0.6904 0.3578 0.060 Uiso 0.50 1 calc PR . 1
C12 C 0.8842(11) 0.6919(19) 0.4703(15) 0.056(6) Uani 0.50 1 d P . 1
C13 C 0.8942(11) 0.6735(18) 0.5619(15) 0.058(6) Uani 0.50 1 d P . 1
H13 H 0.9426 0.6822 0.5998 0.070 Uiso 0.50 1 calc PR . 1
C14 C 0.8333(19) 0.643(2) 0.598(2) 0.055(8) Uani 0.50 1 d P . 1
H14 H 0.8423 0.6332 0.6601 0.066 Uiso 0.50 1 calc PR . 1
C15 C 0.0869(12) 0.725(2) 0.4371(15) 0.065(7) Uani 0.50 1 d P . 1
C16 C 0.0232(12) 0.692(2) 0.4667(16) 0.067(7) Uani 0.50 1 d P . 1
H16 H 0.0321 0.6471 0.5136 0.081 Uiso 0.50 1 calc PR . 1
C17 C -0.0526(12) 0.721(2) 0.4332(16) 0.069(7) Uani 0.50 1 d P . 1
C18 C -0.0639(13) 0.789(2) 0.3633(16) 0.077(8) Uani 0.50 1 d P . 1
H18 H -0.1135 0.8109 0.3383 0.093 Uiso 0.50 1 calc PR . 1
C19 C -0.0021(13) 0.824(2) 0.3304(17) 0.080(8) Uani 0.50 1 d P . 1
H19' H -0.0110 0.8690 0.2834 0.096 Uiso 0.50 1 calc PR . 1
C20 C 0.0730(12) 0.793(2) 0.3669(16) 0.073(7) Uani 0.50 1 d P . 1
H20 H 0.1139 0.8169 0.3444 0.088 Uiso 0.50 1 calc PR . 1
C11' C 0.808(3) 0.630(2) 0.410(3) 0.053(9) Uani 0.50 1 d P . 2
H11' H 0.7977 0.6443 0.3483 0.063 Uiso 0.50 1 calc PR . 2
C12' C 0.8808(11) 0.5967(18) 0.4506(14) 0.054(6) Uani 0.50 1 d P . 2
C13' C 0.8916(11) 0.5757(17) 0.5424(14) 0.053(5) Uani 0.50 1 d P . 2
H13' H 0.9395 0.5533 0.5739 0.064 Uiso 0.50 1 calc PR . 2
C14' C 0.832(2) 0.588(2) 0.588(2) 0.056(8) Uani 0.50 1 d P . 2
H14' H 0.8418 0.5702 0.6482 0.068 Uiso 0.50 1 calc PR . 2
C15' C 0.0831(12) 0.595(2) 0.4075(15) 0.065(7) Uani 0.50 1 d P . 2
C16' C 0.0211(12) 0.608(2) 0.4478(16) 0.063(6) Uani 0.50 1 d P . 2
H16' H 0.0308 0.6282 0.5077 0.076 Uiso 0.50 1 calc PR . 2
C17' C -0.0550(12) 0.593(2) 0.4024(15) 0.066(7) Uani 0.50 1 d P . 2
C18' C -0.0703(12) 0.563(2) 0.3126(16) 0.071(7) Uani 0.50 1 d P . 2
H18' H -0.1207 0.5530 0.2805 0.085 Uiso 0.50 1 d PR . 2
C19' C -0.0087(18) 0.550(2) 0.272(2) 0.074(8) Uani 0.50 1 d P . 2
H20' H -0.0189 0.5279 0.2104 0.089 Uiso 0.50 1 d PR . 2
C20' C 0.0670(12) 0.566(2) 0.3171(15) 0.069(7) Uani 0.50 1 d P . 2
H21' H 0.1083 0.5574 0.2865 0.083 Uiso 0.50 1 d PR . 2
C21 C 0.5239(5) 0.3737(6) 0.6345(6) 0.035(2) Uani 1 1 d . . .
H21 H 0.4785 0.3847 0.5916 0.042 Uiso 1 1 calc R . .
C22 C 0.6272(5) 0.3958(7) 0.7341(6) 0.044(2) Uani 1 1 d . . .
H22 H 0.6682 0.4265 0.7730 0.053 Uiso 1 1 calc R . .
C23 C 0.6166(5) 0.2989(7) 0.7284(7) 0.047(2) Uani 1 1 d . . .
H23 H 0.6476 0.2512 0.7621 0.056 Uiso 1 1 calc R . .
C24 C 0.5306(5) 0.8381(7) 0.6433(7) 0.044(2) Uani 1 1 d . . .
H24 H 0.4870 0.8245 0.5985 0.053 Uiso 1 1 calc R . .
C25 C 0.6325(6) 0.8223(7) 0.7459(7) 0.056(3) Uani 1 1 d . . .
H25 H 0.6735 0.7941 0.7867 0.067 Uiso 1 1 calc R . .
C26 C 0.6188(6) 0.9181(6) 0.7360(7) 0.054(3) Uani 1 1 d . . .
H26 H 0.6484 0.9682 0.7676 0.065 Uiso 1 1 calc R . .
C27 C 0.5126(5) 0.1948(7) 0.6335(6) 0.038(2) Uani 1 1 d . . .
C28 C 0.4419(5) 0.1904(7) 0.5785(6) 0.041(2) Uani 1 1 d . . .
H28 H 0.4162 0.2484 0.5590 0.050 Uiso 1 1 calc R . .
C29 C 0.4064(6) 0.1025(7) 0.5501(7) 0.048(2) Uani 1 1 d . . .
C30 C 0.4423(6) 0.0151(7) 0.5820(7) 0.056(3) Uani 1 1 d . . .
H30 H 0.4180 -0.0447 0.5665 0.067 Uiso 1 1 calc R . .
C31 C 0.5162(5) 0.0199(6) 0.6381(6) 0.040(2) Uani 1 1 d . . .
C32 C 0.5529(5) 0.1093(7) 0.6627(6) 0.041(2) Uani 1 1 d . . .
H32 H 0.6029 0.1116 0.6977 0.049 Uiso 1 1 calc R . .
C33 C 0.3266(7) 0.1001(9) 0.4892(9) 0.074(4) Uani 1 1 d . . .
H33A H 0.3025 0.1628 0.4901 0.111 Uiso 1 1 calc R . .
H33B H 0.2962 0.0510 0.5101 0.111 Uiso 1 1 calc R . .
H33C H 0.3306 0.0851 0.4287 0.111 Uiso 1 1 calc 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
N2 Cd1 N3 163.8(3) . .
N2 Cd1 O1 108.1(2) . .
N3 Cd1 O1 86.5(3) . .
N2 Cd1 O3 96.2(2) . .
N3 Cd1 O3 91.4(3) . .
O1 Cd1 O3 87.1(2) . .
N2 Cd1 O2 81.0(2) . 2_656
N3 Cd1 O2 84.6(3) . 2_656
O1 Cd1 O2 127.5(2) . 2_656
O3 Cd1 O2 144.6(2) . 2_656
N2 Cd1 O4 86.7(2) . .
N3 Cd1 O4 86.2(3) . .
O1 Cd1 O4 139.8(2) . .
O3 Cd1 O4 53.5(2) . .
O2 Cd1 O4 91.1(2) 2_656 .
N2 Cd1 O2 87.6(2) . .
N3 Cd1 O2 96.6(2) . .
O1 Cd1 O2 51.7(2) . .
O3 Cd1 O2 137.2(2) . .
O2 Cd1 O2 78.1(2) 2_656 .
O4 Cd1 O2 168.5(2) . .
N2 Cd1 C8 92.2(3) . .
N3 Cd1 C8 88.1(3) . .
O1 Cd1 C8 113.3(3) . .
O3 Cd1 C8 26.7(2) . .
O2 Cd1 C8 118.0(2) 2_656 .
O4 Cd1 C8 26.9(2) . .
O2 Cd1 C8 163.7(2) . .
C21 N1 C23 105.9(7) . .
C21 N1 C27 125.3(7) . .
C23 N1 C27 128.7(7) . .
C21 N2 C22 104.4(7) . .
C21 N2 Cd1 132.0(6) . .
C22 N2 Cd1 123.6(6) . .
C24 N3 C25 106.2(8) . .
C24 N3 Cd1 123.7(7) . .
C25 N3 Cd1 130.1(6) . .
C26 N4 C24 107.5(8) . .
C26 N4 C31 126.6(8) . 1_565
C24 N4 C31 125.9(8) . 1_565
C1 O1 Cd1 100.3(6) . .
C1 O2 Cd1 155.8(6) . 2_656
C1 O2 Cd1 85.3(5) . .
Cd1 O2 Cd1 101.4(2) 2_656 .
C8 O3 Cd1 95.2(6) . .
C8 O4 Cd1 88.3(5) . .
O1 C1 O2 122.7(8) . .
O1 C1 C2 117.7(8) . .
O2 C1 C2 119.6(8) . .
C7' C2 C3 120(4) . .
C7' C2 C7 23(3) . .
C3 C2 C7 120(4) . .
C7' C2 C1 119(4) . .
C3 C2 C1 120.0(9) . .
C7 C2 C1 119(4) . .
C2 C3 C4 117(4) . .
C2 C3 C4' 117(4) . .
C4 C3 C4' 25(3) . .
C2 C3 H3 121.6 . .
C4 C3 H3 121.6 . .
C4' C3 H3 115.8 . .
C5 C4 C3 124(6) . .
C5 C4 H4 117.8 . .
C3 C4 H4 117.8 . .
C6 C5 C4 117(4) . .
C6 C5 C15 122(2) . .
C4 C5 C15 122(4) . .
C5 C6 C7 120(4) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 122(6) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C3 C4' C5' 126(6) . .
C3 C4' H4' 117.1 . .
C5' C4' H4' 117.1 . .
C6' C5' C4' 114(4) . .
C6' C5' C15' 122(2) . .
C4' C5' C15' 124(4) . .
C7' C6' C5' 123(4) . .
C7' C6' H6' 118.5 . .
C5' C6' H6' 118.5 . .
C6' C7' C2 121(6) . .
C6' C7' H7' 119.6 . .
C2 C7' H7' 119.6 . .
O3 C8 O4 122.9(9) . .
O3 C8 C9 117.7(9) . .
O4 C8 C9 119.3(8) . .
O3 C8 Cd1 58.1(5) . .
O4 C8 Cd1 64.8(5) . .
C9 C8 Cd1 174.1(7) . .
C10 C9 C14 114.8(17) . .
C10 C9 C14' 114.3(17) . .
C14 C9 C14' 31.8(12) . .
C10 C9 C8 122.2(9) . .
C14 C9 C8 120.8(17) . .
C14' C9 C8 120.8(16) . .
C9 C10 C11' 122(2) . .
C9 C10 C11 121(2) . .
C11' C10 C11 27.4(16) . .
C9 C10 H10 119.3 . .
C11' C10 H10 111.3 . .
C11 C10 H10 119.3 . .
C12 C11 C10 124(4) . .
C12 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C13 C12 C11 115(3) . .
C13 C12 C17 120.9(19) . 1_655
C11 C12 C17 124(3) . 1_655
C14 C13 C12 121(2) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C9 124(3) . .
C13 C14 H14 118.1 . .
C9 C14 H14 118.1 . .
C16 C15 C20 116(2) . .
C16 C15 C5 124(2) . .
C20 C15 C5 120(2) . .
C15 C16 C17 126(2) . .
C15 C16 H16 116.9 . .
C17 C16 H16 116.9 . .
C16 C17 C18 115(2) . .
C16 C17 C12 125(2) . 1_455
C18 C17 C12 120(2) . 1_455
C19 C18 C17 121(2) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C20 121(2) . .
C18 C19 H19' 119.5 . .
C20 C19 H19' 119.5 . .
C15 C20 C19 120(2) . .
C15 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C12' C11' C10 123(4) . .
C12' C11' H11' 118.3 . .
C10 C11' H11' 118.3 . .
C11' C12' C13' 115(3) . .
C11' C12' C17' 122(3) . 1_655
C13' C12' C17' 122.4(18) . 1_655
C14' C13' C12' 121(2) . .
C14' C13' H13' 119.4 . .
C12' C13' H13' 119.4 . .
C13' C14' C9 124(3) . .
C13' C14' H14' 118.2 . .
C9 C14' H14' 118.2 . .
C16' C15' C20' 118(2) . .
C16' C15' C5' 122(2) . .
C20' C15' C5' 121(2) . .
C15' C16' C17' 123(2) . .
C15' C16' H16' 118.6 . .
C17' C16' H16' 118.6 . .
C16' C17' C18' 119(2) . .
C16' C17' C12' 121(2) . 1_455
C18' C17' C12' 119(2) . 1_455
C19' C18' C17' 118(2) . .
C19' C18' C20' 50.1(17) . 2
C17' C18' C20' 158(2) . 2
C19' C18' H18' 120.7 . .
C17' C18' H18' 120.9 . .
C20' C18' H18' 73.8 2 .
C19' C19' C18' 150(6) 2 .
C19' C19' C20' 84(5) 2 .
C18' C19' C20' 122(3) . .
C19' C19' C20' 65(5) 2 2
C18' C19' C20' 86(2) . 2
C20' C19' C20' 144(2) . 2
C19' C19' H20' 37.5 2 .
C18' C19' H20' 118.8 . .
C20' C19' H20' 118.9 . .
C20' C19' H20' 40.3 2 .
C19' C20' C15' 120(2) . .
C19' C20' C19' 31.3(17) . 2
C15' C20' C19' 150(2) . 2
C19' C20' C18' 75.3(15) . 2
C15' C20' C18' 160(2) . 2
C19' C20' C18' 44.0(12) 2 2
C19' C20' H21' 120.2 . .
C15' C20' H21' 120.0 . .
C19' C20' H21' 89.6 2 .
C18' C20' H21' 47.3 2 .
N2 C21 N1 112.5(7) . .
N2 C21 H21 123.7 . .
N1 C21 H21 123.7 . .
C23 C22 N2 110.9(8) . .
C23 C22 H22 124.6 . .
N2 C22 H22 124.6 . .
C22 C23 N1 106.3(8) . .
C22 C23 H23 126.9 . .
N1 C23 H23 126.9 . .
N3 C24 N4 110.3(9) . .
N3 C24 H24 124.8 . .
N4 C24 H24 124.8 . .
C26 C25 N3 109.3(9) . .
C26 C25 H25 125.3 . .
N3 C25 H25 125.3 . .
C25 C26 N4 106.6(9) . .
C25 C26 H26 126.7 . .
N4 C26 H26 126.7 . .
C28 C27 C32 120.2(9) . .
C28 C27 N1 123.1(8) . .
C32 C27 N1 116.7(7) . .
C27 C28 C29 122.1(9) . .
C27 C28 H28 119.0 . .
C29 C28 H28 119.0 . .
C28 C29 C30 119.8(9) . .
C28 C29 C33 120.8(9) . .
C30 C29 C33 119.3(9) . .
C29 C30 C31 117.9(9) . .
C29 C30 H30 121.1 . .
C31 C30 H30 121.1 . .
C32 C31 C30 121.6(8) . .
C32 C31 N4 120.4(8) . 1_545
C30 C31 N4 118.0(8) . 1_545
C27 C32 C31 118.3(8) . .
C27 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.231(7) .
Cd1 N3 2.314(8) .
Cd1 O1 2.316(6) .
Cd1 O3 2.351(6) .
Cd1 O2 2.390(6) 2_656
Cd1 O4 2.496(6) .
Cd1 O2 2.622(6) .
Cd1 C8 2.757(9) .
N1 C21 1.351(10) .
N1 C23 1.381(11) .
N1 C27 1.412(11) .
N2 C21 1.313(11) .
N2 C22 1.376(11) .
N3 C24 1.298(11) .
N3 C25 1.352(12) .
N4 C26 1.337(12) .
N4 C24 1.338(12) .
N4 C31 1.465(11) 1_565
O1 C1 1.229(11) .
O2 C1 1.247(11) .
O2 Cd1 2.390(6) 2_656
O3 C8 1.242(11) .
O4 C8 1.247(11) .
C1 C2 1.526(12) .
C2 C7' 1.39(9) .
C2 C3 1.385(13) .
C2 C7 1.39(9) .
C3 C4 1.39(8) .
C3 C4' 1.40(8) .
C3 H3 0.9300 .
C4 C5 1.39(9) .
C4 H4 0.9300 .
C5 C6 1.39(3) .
C5 C15 1.46(3) .
C6 C7 1.39(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C4' C5' 1.40(9) .
C4' H4' 0.9300 .
C5' C6' 1.38(3) .
C5' C15' 1.45(3) .
C6' C7' 1.38(9) .
C6' H6' 0.9300 .
C7' H7' 0.9300 .
C8 C9 1.483(14) .
C9 C10 1.384(14) .
C9 C14 1.40(4) .
C9 C14' 1.41(4) .
C10 C11' 1.39(5) .
C10 C11 1.39(5) .
C10 H10 0.9300 .
C11 C12 1.39(5) .
C11 H11 0.9300 .
C12 C13 1.39(3) .
C12 C17 1.42(3) 1_655
C13 C14 1.38(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.38(3) .
C15 C20 1.39(3) .
C16 C17 1.39(3) .
C16 H16 0.9300 .
C17 C18 1.39(3) .
C17 C12 1.42(3) 1_455
C18 C19 1.39(3) .
C18 H18 0.9300 .
C19 C20 1.40(3) .
C19 H19' 0.9300 .
C20 H20 0.9300 .
C11' C12' 1.39(5) .
C11' H11' 0.9300 .
C12' C13' 1.39(3) .
C12' C17' 1.49(3) 1_655
C13' C14' 1.39(4) .
C13' H13' 0.9300 .
C14' H14' 0.9300 .
C15' C16' 1.39(3) .
C15' C20' 1.40(3) .
C16' C17' 1.39(3) .
C16' H16' 0.9300 .
C17' C18' 1.39(3) .
C17' C12' 1.49(3) 1_455
C18' C19' 1.38(3) .
C18' C20' 1.99(3) 2
C18' H18' 0.9300 .
C19' C19' 0.80(4) 2
C19' C20' 1.39(4) .
C19' C20' 1.53(4) 2
C19' H20' 0.9599 .
C20' C19' 1.53(4) 2
C20' C18' 1.99(3) 2
C20' H21' 0.9600 .
C21 H21 0.9300 .
C22 C23 1.338(13) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.333(13) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.347(12) .
C27 C32 1.390(12) .
C28 C29 1.380(13) .
C28 H28 0.9300 .
C29 C30 1.390(13) .
C29 C33 1.512(13) .
C30 C31 1.400(13) .
C30 H30 0.9300 .
C31 C32 1.396(12) .
C31 N4 1.465(11) 1_545
C32 H32 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
N3 Cd1 N2 C21 155.5(9) . .
O1 Cd1 N2 C21 1.7(9) . .
O3 Cd1 N2 C21 -87.3(8) . .
O2 Cd1 N2 C21 128.3(8) 2_656 .
O4 Cd1 N2 C21 -140.0(8) . .
O2 Cd1 N2 C21 50.0(8) . .
C8 Cd1 N2 C21 -113.7(8) . .
N3 Cd1 N2 C22 -23.5(14) . .
O1 Cd1 N2 C22 -177.2(7) . .
O3 Cd1 N2 C22 93.7(7) . .
O2 Cd1 N2 C22 -50.7(7) 2_656 .
O4 Cd1 N2 C22 41.0(7) . .
O2 Cd1 N2 C22 -129.0(7) . .
C8 Cd1 N2 C22 67.3(7) . .
N2 Cd1 N3 C24 -158.1(9) . .
O1 Cd1 N3 C24 -3.0(8) . .
O3 Cd1 N3 C24 84.1(8) . .
O2 Cd1 N3 C24 -131.1(8) 2_656 .
O4 Cd1 N3 C24 137.4(8) . .
O2 Cd1 N3 C24 -53.8(8) . .
C8 Cd1 N3 C24 110.6(8) . .
N2 Cd1 N3 C25 23.4(16) . .
O1 Cd1 N3 C25 178.5(9) . .
O3 Cd1 N3 C25 -94.4(9) . .
O2 Cd1 N3 C25 50.3(9) 2_656 .
O4 Cd1 N3 C25 -41.1(9) . .
O2 Cd1 N3 C25 127.7(9) . .
C8 Cd1 N3 C25 -68.0(9) . .
N2 Cd1 O1 C1 70.6(6) . .
N3 Cd1 O1 C1 -102.3(6) . .
O3 Cd1 O1 C1 166.2(6) . .
O2 Cd1 O1 C1 -21.9(7) 2_656 .
O4 Cd1 O1 C1 177.7(5) . .
O2 Cd1 O1 C1 -1.1(6) . .
C8 Cd1 O1 C1 171.2(6) . .
N2 Cd1 O2 C1 -114.4(6) . .
N3 Cd1 O2 C1 81.4(6) . .
O1 Cd1 O2 C1 1.1(5) . .
O3 Cd1 O2 C1 -17.8(7) . .
O2 Cd1 O2 C1 164.4(5) 2_656 .
O4 Cd1 O2 C1 -175.0(10) . .
C8 Cd1 O2 C1 -24.8(11) . .
N2 Cd1 O2 Cd1 89.2(3) . 2_656
N3 Cd1 O2 Cd1 -75.1(3) . 2_656
O1 Cd1 O2 Cd1 -155.4(4) . 2_656
O3 Cd1 O2 Cd1 -174.3(2) . 2_656
O2 Cd1 O2 Cd1 7.9(3) 2_656 2_656
O4 Cd1 O2 Cd1 28.6(12) . 2_656
C8 Cd1 O2 Cd1 178.8(8) . 2_656
N2 Cd1 O3 C8 -82.4(6) . .
N3 Cd1 O3 C8 83.1(6) . .
O1 Cd1 O3 C8 169.6(6) . .
O2 Cd1 O3 C8 0.7(8) 2_656 .
O4 Cd1 O3 C8 -1.2(5) . .
O2 Cd1 O3 C8 -175.6(5) . .
N2 Cd1 O4 C8 101.3(6) . .
N3 Cd1 O4 C8 -93.3(6) . .
O1 Cd1 O4 C8 -13.2(7) . .
O3 Cd1 O4 C8 1.2(5) . .
O2 Cd1 O4 C8 -177.8(6) 2_656 .
O2 Cd1 O4 C8 162.1(10) . .
Cd1 O1 C1 O2 2.2(11) . .
Cd1 O1 C1 C2 -176.5(7) . .
Cd1 O2 C1 O1 105.5(15) 2_656 .
Cd1 O2 C1 O1 -1.9(9) . .
Cd1 O2 C1 C2 -75.8(18) 2_656 .
Cd1 O2 C1 C2 176.7(9) . .
O1 C1 C2 C7' 19(3) . .
O2 C1 C2 C7' -160(2) . .
O1 C1 C2 C3 -174.6(10) . .
O2 C1 C2 C3 6.7(16) . .
O1 C1 C2 C7 -8(3) . .
O2 C1 C2 C7 174(2) . .
C7' C2 C3 C4 -28(4) . .
C7 C2 C3 C4 -1(4) . .
C1 C2 C3 C4 166(3) . .
C7' C2 C3 C4' 0(4) . .
C7 C2 C3 C4' 27(4) . .
C1 C2 C3 C4' -166(3) . .
C2 C3 C4 C5 1(6) . .
C4' C3 C4 C5 -96(17) . .
C3 C4 C5 C6 0(6) . .
C3 C4 C5 C15 -179(3) . .
C4 C5 C6 C7 -1(6) . .
C15 C5 C6 C7 178(3) . .
C7' C2 C7 C6 96(19) . .
C3 C2 C7 C6 0(5) . .
C1 C2 C7 C6 -167(3) . .
C5 C6 C7 C2 1(6) . .
C2 C3 C4' C5' -1(6) . .
C4 C3 C4' C5' 95(18) . .
C3 C4' C5' C6' 0(6) . .
C3 C4' C5' C15' 178(3) . .
C4' C5' C6' C7' 2(5) . .
C15' C5' C6' C7' -176(3) . .
C5' C6' C7' C2 -3(6) . .
C3 C2 C7' C6' 2(5) . .
C7 C2 C7' C6' -96(18) . .
C1 C2 C7' C6' 168(3) . .
Cd1 O3 C8 O4 2.3(11) . .
Cd1 O3 C8 C9 -175.1(8) . .
Cd1 O4 C8 O3 -2.1(10) . .
Cd1 O4 C8 C9 175.2(9) . .
N2 Cd1 C8 O3 99.5(6) . .
N3 Cd1 C8 O3 -96.7(6) . .
O1 Cd1 C8 O3 -11.3(6) . .
O2 Cd1 C8 O3 -179.6(5) 2_656 .
O4 Cd1 C8 O3 177.9(10) . .
O2 Cd1 C8 O3 10.6(13) . .
N2 Cd1 C8 O4 -78.4(6) . .
N3 Cd1 C8 O4 85.4(6) . .
O1 Cd1 C8 O4 170.8(5) . .
O3 Cd1 C8 O4 -177.9(10) . .
O2 Cd1 C8 O4 2.5(7) 2_656 .
O2 Cd1 C8 O4 -167.3(7) . .
N2 Cd1 C8 C9 146(7) . .
N3 Cd1 C8 C9 -50(7) . .
O1 Cd1 C8 C9 35(7) . .
O3 Cd1 C8 C9 47(7) . .
O2 Cd1 C8 C9 -133(7) 2_656 .
O4 Cd1 C8 C9 -135(8) . .
O2 Cd1 C8 C9 57(8) . .
O3 C8 C9 C10 3.2(16) . .
O4 C8 C9 C10 -174.2(10) . .
Cd1 C8 C9 C10 -41(8) . .
O3 C8 C9 C14 165.8(16) . .
O4 C8 C9 C14 -12(2) . .
Cd1 C8 C9 C14 122(7) . .
O3 C8 C9 C14' -157.0(16) . .
O4 C8 C9 C14' 25(2) . .
Cd1 C8 C9 C14' 159(7) . .
C14 C9 C10 C11' 34(3) . .
C14' C9 C10 C11' -1(3) . .
C8 C9 C10 C11' -162.7(18) . .
C14 C9 C10 C11 1(3) . .
C14' C9 C10 C11 -34(3) . .
C8 C9 C10 C11 164.9(18) . .
C9 C10 C11 C12 1(4) . .
C11' C10 C11 C12 -99(9) . .
C10 C11 C12 C13 -2(4) . .
C10 C11 C12 C17 177(2) . 1_655
C11 C12 C13 C14 0(4) . .
C17 C12 C13 C14 -178(3) 1_655 .
C12 C13 C14 C9 2(4) . .
C10 C9 C14 C13 -3(3) . .
C14' C9 C14 C13 94(6) . .
C8 C9 C14 C13 -167(2) . .
C6 C5 C15 C16 162(3) . .
C4 C5 C15 C16 -19(5) . .
C6 C5 C15 C20 -19(4) . .
C4 C5 C15 C20 160(4) . .
C20 C15 C16 C17 0(5) . .
C5 C15 C16 C17 180(3) . .
C15 C16 C17 C18 0(5) . .
C15 C16 C17 C12 -175(3) . 1_455
C16 C17 C18 C19 0(4) . .
C12 C17 C18 C19 175(3) 1_455 .
C17 C18 C19 C20 0(5) . .
C16 C15 C20 C19 0(4) . .
C5 C15 C20 C19 -180(3) . .
C18 C19 C20 C15 0(4) . .
C9 C10 C11' C12' -1(4) . .
C11 C10 C11' C12' 97(9) . .
C10 C11' C12' C13' 1(4) . .
C10 C11' C12' C17' -173(2) . 1_655
C11' C12' C13' C14' 0(4) . .
C17' C12' C13' C14' 174(2) 1_655 .
C12' C13' C14' C9 -2(4) . .
C10 C9 C14' C13' 3(3) . .
C14 C9 C14' C13' -96(5) . .
C8 C9 C14' C13' 165(2) . .
C6' C5' C15' C16' -160(3) . .
C4' C5' C15' C16' 23(5) . .
C6' C5' C15' C20' 19(4) . .
C4' C5' C15' C20' -158(4) . .
C20' C15' C16' C17' 1(4) . .
C5' C15' C16' C17' -180(3) . .
C15' C16' C17' C18' 0(4) . .
C15' C16' C17' C12' 173(2) . 1_455
C16' C17' C18' C19' 0(4) . .
C12' C17' C18' C19' -173(2) 1_455 .
C16' C17' C18' C20' -52(7) . 2
C12' C17' C18' C20' 135(5) 1_455 2
C17' C18' C19' C19' -151(4) . 2
C20' C18' C19' C19' 6(4) 2 2
C17' C18' C19' C20' -1(4) . .
C20' C18' C19' C20' 156(4) 2 .
C17' C18' C19' C20' -157(3) . 2
C19' C19' C20' C15' 167(3) 2 .
C18' C19' C20' C15' 2(4) . .
C20' C19' C20' C15' 138(3) 2 .
C18' C19' C20' C19' -166(3) . 2
C20' C19' C20' C19' -29(5) 2 2
C19' C19' C20' C18' 2.3(13) 2 2
C18' C19' C20' C18' -163(3) . 2
C20' C19' C20' C18' -27(4) 2 2
C16' C15' C20' C19' -2(4) . .
C5' C15' C20' C19' 179(3) . .
C16' C15' C20' C19' 11(6) . 2
C5' C15' C20' C19' -168(4) . 2
C16' C15' C20' C18' 132(5) . 2
C5' C15' C20' C18' -47(7) . 2
C22 N2 C21 N1 -1.9(10) . .
Cd1 N2 C21 N1 179.0(6) . .
C23 N1 C21 N2 2.4(10) . .
C27 N1 C21 N2 177.9(8) . .
C21 N2 C22 C23 0.7(11) . .
Cd1 N2 C22 C23 179.9(7) . .
N2 C22 C23 N1 0.7(11) . .
C21 N1 C23 C22 -1.8(10) . .
C27 N1 C23 C22 -177.1(9) . .
C25 N3 C24 N4 0.1(12) . .
Cd1 N3 C24 N4 -178.7(6) . .
C26 N4 C24 N3 0.4(12) . .
C31 N4 C24 N3 -180.0(9) 1_565 .
C24 N3 C25 C26 -0.6(13) . .
Cd1 N3 C25 C26 178.1(8) . .
N3 C25 C26 N4 0.9(13) . .
C24 N4 C26 C25 -0.8(13) . .
C31 N4 C26 C25 179.6(10) 1_565 .
C21 N1 C27 C28 -5.1(14) . .
C23 N1 C27 C28 169.4(9) . .
C21 N1 C27 C32 173.4(8) . .
C23 N1 C27 C32 -12.2(14) . .
C32 C27 C28 C29 0.9(15) . .
N1 C27 C28 C29 179.3(9) . .
C27 C28 C29 C30 3.1(16) . .
C27 C28 C29 C33 179.3(10) . .
C28 C29 C30 C31 -3.9(16) . .
C33 C29 C30 C31 179.9(10) . .
C29 C30 C31 C32 0.9(15) . .
C29 C30 C31 N4 180.0(9) . 1_545
C28 C27 C32 C31 -3.9(14) . .
N1 C27 C32 C31 177.6(8) . .
C30 C31 C32 C27 3.0(14) . .
N4 C31 C32 C27 -176.1(8) 1_545 .
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
1 0.500 0.500 0.176 986.7 20.8
