#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:35:34 +0200 (mar 05 de abr de 2016) $
#$Revision: 181623 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/43/7224367.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_7224367
loop_
_publ_author_name
'Ghasempour, Hosein'
'Azhdari Tehrani, Alireza'
'Morsali, Ali'
'Wang, Jun'
'Junk, Peter C.'
_publ_section_title
;
 Two pillared metal--organic frameworks comprising a long pillar ligand
 used as fluorescent sensors for nitrobenzene and heterogeneous catalysts
 for the Knoevenagel condensation reaction
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2463
_journal_paper_doi               10.1039/C6CE00108D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '0.25(C128 H86.27 N20 O16 Cd4)'
_chemical_formula_sum            'C38 H37 Cd N7 O6'
_chemical_formula_weight         800.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-02-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-02-23 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.286(5)
_cell_length_b                   18.962(4)
_cell_length_c                   16.247(3)
_cell_measurement_reflns_used    34992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.911
_cell_measurement_theta_min      0.851
_cell_volume                     7372(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_min         0.851
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
 The unit cell contains 16 DMF molecules which have been treated as 
 a diffuse contribution to the overall scattering without specific 
 atom positions by SQUEEZE/PLATON.

 Ref: Spek, A.L. (1990), Acta Cryst. A46, C-34;
 Spek, A.L. (2009), Acta Cryst. D65, 148-155
;
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.0120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         17609
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11669
_reflns_number_total             17609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00108d2.cif
_cod_data_source_block           CpdTMU-26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 

 Adding full bibliography for 7224366--7224367.cif.
;
_cod_original_formula_sum        'C38 H37 N7 O6 Cd'
_cod_database_code               7224367
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N3-C22
 1.32 with sigma of 0.02
 C23-C24 = C24-C25 = C25-C26 = C26-C27 = C27-C28 = C28-C23
 1.39 with sigma of 0.02
 N4-C35 = N8-C59
 1.32 with sigma of 0.02
 C29-C30 = C33-C34 = C47-C48 = C49-C50 = C50-C51
 1.39 with sigma of 0.02
 N3-C24 \\sim N3-C28
 with sigma of 0.02
 N4-C31 \\sim N4-C33
 with sigma of 0.02
 N8-C55 \\sim N8-C57
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
O1 \\sim O2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C19 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H3)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H4)=FVAR(1)
 Sof(N10A)=Sof(H11)=1-FVAR(2)
 Sof(N10)=Sof(H10A)=Sof(H10B)=Sof(H12)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB), N10(H10A,H10B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.34990(2) 0.05536(2) 0.16450(3) 0.0404(2) Uani 1 1 d . . . . .
Cd2 Cd -0.36524(2) -0.05526(2) 0.35495(3) 0.0406(2) Uani 1 1 d . . . . .
O1 O -0.33907(17) 0.09797(17) 0.2778(2) 0.0279(7) Uani 1 1 d . U . . .
O2 O -0.36238(16) 0.04464(17) 0.3898(2) 0.0266(7) Uani 1 1 d . U . . .
O3 O -0.3491(2) 0.4179(2) 0.5013(3) 0.0443(11) Uani 1 1 d . . . . .
O4 O -0.35185(18) 0.3506(2) 0.6121(3) 0.0379(9) Uani 1 1 d . . . . .
O5 O -0.34827(16) -0.04423(16) 0.1321(2) 0.0262(7) Uani 1 1 d . . . . .
O6 O -0.37711(15) -0.09781(16) 0.2399(2) 0.0241(7) Uani 1 1 d . . . . .
O7 O -0.36005(18) -0.3506(2) -0.0925(3) 0.0372(9) Uani 1 1 d . . . . .
O8 O -0.3641(2) -0.41701(19) 0.0163(3) 0.0438(11) Uani 1 1 d . . . . .
N1 N -0.3455(4) 0.2428(3) 0.2673(4) 0.031(2) Uani 0.529(16) 1 d . . P A 1
H1A H -0.3466 0.2066 0.2333 0.037 Uiso 0.529(16) 1 calc R . P A 1
H1B H -0.3442 0.2860 0.2479 0.037 Uiso 0.529(16) 1 calc R . P A 1
N1A N -0.3360(9) 0.3518(7) 0.3628(9) 0.075(6) Uani 0.471(16) 1 d . . P A 2
H1AA H -0.3296 0.3913 0.3913 0.090 Uiso 0.471(16) 1 calc R . P A 2
H1AB H -0.3353 0.3515 0.3088 0.090 Uiso 0.471(16) 1 calc R . P A 2
N2 N -0.27448(19) -0.0558(2) 0.3598(3) 0.0310(9) Uani 1 1 d . . . . .
N3 N -0.0653(5) -0.0366(8) 0.3613(8) 0.154(5) Uani 1 1 d D U . . .
N4 N 0.3334(2) -0.0952(3) 0.3073(3) 0.0428(12) Uani 1 1 d D . . . .
N5 N 0.54455(19) -0.05363(18) 0.3452(3) 0.0244(8) Uani 1 1 d . . . . .
N6 N -0.2578(2) 0.0544(2) 0.1758(3) 0.0293(9) Uani 1 1 d . . . . .
N7 N -0.0580(2) 0.0383(5) 0.1346(5) 0.0638(18) Uani 1 1 d . . . . .
N8 N 0.3529(2) 0.0959(3) 0.1698(3) 0.0363(10) Uani 1 1 d D . . . .
N9 N 0.55949(18) 0.05605(19) 0.1561(3) 0.0234(8) Uani 1 1 d . . . . .
N10 N -0.3721(4) -0.2420(4) 0.2484(4) 0.031(2) Uani 0.568(15) 1 d . . P B 1
H10A H -0.3706 -0.2056 0.2824 0.037 Uiso 0.568(15) 1 calc R . P B 1
H10B H -0.3767 -0.2848 0.2671 0.037 Uiso 0.568(15) 1 calc R . P B 1
N10A N -0.3814(8) -0.3559(6) 0.1547(9) 0.054(4) Uani 0.432(15) 1 d . . P B 2
C1 C -0.3506(2) 0.0990(2) 0.3511(3) 0.0214(8) Uani 1 1 d . U . . .
C2 C -0.3478(2) 0.1668(2) 0.3948(3) 0.0215(8) Uani 1 1 d . U . . .
C3 C -0.3458(2) 0.2315(2) 0.3550(3) 0.0287(10) Uani 1 1 d . U . . .
H3 H -0.3441 0.2329 0.2971 0.034 Uiso 0.471(16) 1 calc R . P A 2
C4 C -0.3464(2) 0.2946(2) 0.4000(3) 0.0279(10) Uani 1 1 d . U . . .
H4 H -0.3456 0.3387 0.3726 0.034 Uiso 0.529(16) 1 calc R . P A 1
C5 C -0.3480(2) 0.2920(2) 0.4856(3) 0.0268(10) Uani 1 1 d . U . . .
C6 C -0.3495(3) 0.2274(2) 0.5259(3) 0.0295(10) Uani 1 1 d . U . . .
H6 H -0.3503 0.2259 0.5841 0.035 Uiso 1 1 calc R . . . .
C7 C -0.3498(2) 0.1656(2) 0.4813(3) 0.0277(10) Uani 1 1 d . U . . .
H7 H -0.3515 0.1217 0.5088 0.033 Uiso 1 1 calc R . . . .
C8 C -0.3492(2) 0.3591(3) 0.5346(4) 0.0337(11) Uani 1 1 d . . . . .
C9 C -0.3626(2) -0.0989(2) 0.1695(3) 0.0196(8) Uani 1 1 d . . . . .
C10 C -0.3596(2) -0.1669(2) 0.1265(3) 0.0226(9) Uani 1 1 d . . . . .
C11 C -0.3671(2) -0.2319(2) 0.1656(3) 0.0266(10) Uani 1 1 d . . . . .
H11 H -0.3720 -0.2338 0.2223 0.032 Uiso 0.432(15) 1 calc R . P B 2
C12 C -0.3672(2) -0.2942(2) 0.1173(3) 0.0256(9) Uani 1 1 d . . . . .
H12 H -0.3720 -0.3386 0.1424 0.031 Uiso 0.568(15) 1 calc R . P B 1
C13 C -0.3605(2) -0.2919(2) 0.0342(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C -0.3542(3) -0.2267(3) -0.0036(3) 0.0383(14) Uani 1 1 d . . . . .
H14 H -0.3501 -0.2247 -0.0606 0.046 Uiso 1 1 calc R . . . .
C15 C -0.3541(3) -0.1658(2) 0.0419(3) 0.0334(12) Uani 1 1 d . . . . .
H15 H -0.3502 -0.1217 0.0156 0.040 Uiso 1 1 calc R . . . .
C16 C -0.3613(2) -0.3586(3) -0.0157(4) 0.0326(11) Uani 1 1 d . . . . .
C17 C -0.2388(3) -0.0064(3) 0.3957(6) 0.0535(18) Uani 1 1 d . . . . .
H17 H -0.2538 0.0322 0.4219 0.064 Uiso 1 1 calc R . . . .
C18 C -0.1811(3) -0.0076(5) 0.3971(8) 0.083(3) Uani 1 1 d . . . . .
H18 H -0.1573 0.0280 0.4247 0.100 Uiso 1 1 calc R . . . .
C19 C -0.1601(4) -0.0638(6) 0.3556(8) 0.090(4) Uani 1 1 d . U . . .
C20 C -0.1956(3) -0.1142(6) 0.3203(5) 0.063(2) Uani 1 1 d . . . . .
H20 H -0.1814 -0.1533 0.2939 0.076 Uiso 1 1 calc R . . . .
C21 C -0.2516(3) -0.1101(4) 0.3220(4) 0.0454(15) Uani 1 1 d . . . . .
H21 H -0.2754 -0.1463 0.2959 0.055 Uiso 1 1 calc R . . . .
C22 C -0.1021(4) -0.0771(8) 0.3482(9) 0.122(4) Uani 1 1 d D U . . .
H22 H -0.0933 -0.1231 0.3311 0.146 Uiso 1 1 calc R . . . .
C23 C -0.0100(5) -0.0488(9) 0.3499(10) 0.136(5) Uani 1 1 d D U . . .
C24 C 0.0294(4) -0.0021(10) 0.3795(11) 0.158(6) Uani 1 1 d D U . . .
H24 H 0.0221 0.0358 0.4142 0.190 Uiso 1 1 calc R . . . .
C25 C 0.0816(5) -0.0114(10) 0.3575(11) 0.151(5) Uani 1 1 d D U . . .
H25 H 0.1051 0.0288 0.3595 0.182 Uiso 1 1 calc R . . . .
C26 C 0.1018(4) -0.0741(9) 0.3331(8) 0.123(5) Uani 1 1 d D U . . .
C27 C 0.0609(6) -0.1202(11) 0.3015(12) 0.157(5) Uani 1 1 d D U . . .
H27 H 0.0693 -0.1598 0.2700 0.189 Uiso 1 1 calc R . . . .
C28 C 0.0058(6) -0.1094(11) 0.3157(12) 0.170(6) Uani 1 1 d D U . . .
H28 H -0.0212 -0.1456 0.3009 0.204 Uiso 1 1 calc R . . . .
C29 C 0.1628(3) -0.0798(8) 0.3268(6) 0.091(3) Uani 1 1 d D U . . .
C30 C 0.2013(4) -0.0364(8) 0.3705(8) 0.108(4) Uani 1 1 d D U . . .
H30 H 0.1891 -0.0034 0.4075 0.130 Uiso 1 1 calc R . . . .
C31 C 0.2582(4) -0.0372(8) 0.3645(8) 0.102(4) Uani 1 1 d D U . . .
H31 H 0.2830 -0.0033 0.3936 0.123 Uiso 1 1 calc R . . . .
C32 C 0.2773(3) -0.0870(5) 0.3165(4) 0.0570(19) Uani 1 1 d . U . . .
C33 C 0.2378(4) -0.1334(8) 0.2687(7) 0.094(3) Uani 1 1 d D U . . .
H33 H 0.2495 -0.1704 0.2363 0.112 Uiso 1 1 calc R . . . .
C34 C 0.1832(4) -0.1225(9) 0.2715(8) 0.115(4) Uani 1 1 d D U . . .
H34 H 0.1567 -0.1467 0.2316 0.138 Uiso 1 1 calc R . . . .
C35 C 0.3687(3) -0.0487(4) 0.3426(5) 0.0507(17) Uani 1 1 d D . . . .
C36 C 0.4283(2) -0.0535(3) 0.3407(4) 0.0317(11) Uani 1 1 d . . . . .
C37 C 0.4632(3) -0.0030(3) 0.3866(5) 0.0446(15) Uani 1 1 d . . . . .
H37 H 0.4476 0.0319 0.4176 0.054 Uiso 1 1 calc R . . . .
C38 C 0.5199(2) -0.0038(3) 0.3869(4) 0.0346(12) Uani 1 1 d . . . . .
H38 H 0.5425 0.0317 0.4171 0.041 Uiso 1 1 calc R . . . .
C39 C 0.5112(2) -0.1025(3) 0.3018(3) 0.0311(10) Uani 1 1 d . . . . .
H39 H 0.5279 -0.1372 0.2719 0.037 Uiso 1 1 calc R . . . .
C40 C 0.4541(2) -0.1047(3) 0.2987(3) 0.0339(11) Uani 1 1 d . . . . .
H40 H 0.4324 -0.1408 0.2682 0.041 Uiso 1 1 calc R . . . .
C41 C -0.2271(3) 0.1039(4) 0.2223(4) 0.0505(16) Uani 1 1 d . . . . .
H41 H -0.2458 0.1356 0.2535 0.061 Uiso 1 1 calc R . . . .
C42 C -0.1709(3) 0.1110(5) 0.2271(5) 0.061(2) Uani 1 1 d . . . . .
H42 H -0.1510 0.1470 0.2605 0.073 Uiso 1 1 calc R . . . .
C43 C -0.1429(3) 0.0639(4) 0.1816(4) 0.0482(16) Uani 1 1 d . . . . .
C44 C -0.1749(3) 0.0143(4) 0.1321(5) 0.0541(17) Uani 1 1 d . . . . .
H44 H -0.1577 -0.0174 0.0990 0.065 Uiso 1 1 calc R . . . .
C45 C -0.2320(3) 0.0113(4) 0.1310(5) 0.0461(15) Uani 1 1 d . . . . .
H45 H -0.2533 -0.0230 0.0968 0.055 Uiso 1 1 calc R . . . .
C46 C -0.0815(3) 0.0708(6) 0.1830(5) 0.062(2) Uani 1 1 d . . . . .
H46 H -0.0602 0.1014 0.2226 0.075 Uiso 1 1 calc R . . . .
C47 C 0.0011(3) 0.0515(6) 0.1395(6) 0.075(3) Uani 1 1 d D U . . .
C48 C 0.0283(4) 0.1113(6) 0.1653(8) 0.088(3) Uani 1 1 d D U . . .
H48 H 0.0083 0.1497 0.1834 0.106 Uiso 1 1 calc R . . . .
C49 C 0.0856(4) 0.1178(7) 0.1659(9) 0.097(3) Uani 1 1 d D U . . .
H49 H 0.1039 0.1604 0.1853 0.117 Uiso 1 1 calc R . . . .
C50 C 0.1153(3) 0.0657(5) 0.1399(6) 0.069(2) Uani 1 1 d D U . . .
C51 C 0.0892(4) 0.0082(7) 0.1104(8) 0.107(4) Uani 1 1 d D U . . .
H51 H 0.1102 -0.0293 0.0923 0.129 Uiso 1 1 calc R . . . .
C52 C 0.0303(4) 0.0002(8) 0.1048(9) 0.108(4) Uani 1 1 d . U . . .
H52 H 0.0115 -0.0397 0.0777 0.129 Uiso 1 1 calc R . . . .
C53 C 0.1767(3) 0.0743(5) 0.1461(5) 0.062(2) Uani 1 1 d . U . . .
C54 C 0.2087(4) 0.1247(7) 0.1971(8) 0.089(3) Uani 1 1 d . U . . .
H54 H 0.1904 0.1541 0.2312 0.107 Uiso 1 1 calc R . . . .
C55 C 0.2636(3) 0.1333(6) 0.1998(7) 0.083(3) Uani 1 1 d D U . . .
H55 H 0.2820 0.1720 0.2300 0.100 Uiso 1 1 calc R . . . .
C56 C 0.2950(3) 0.0857(4) 0.1587(4) 0.0456(15) Uani 1 1 d . U . . .
C57 C 0.2654(4) 0.0331(6) 0.1131(8) 0.086(3) Uani 1 1 d D U . . .
H57 H 0.2850 -0.0003 0.0854 0.103 Uiso 1 1 calc R . . . .
C58 C 0.2076(4) 0.0270(6) 0.1060(8) 0.091(3) Uani 1 1 d . U . . .
H58 H 0.1888 -0.0100 0.0733 0.110 Uiso 1 1 calc R . . . .
C59 C 0.3811(3) 0.0511(3) 0.1350(4) 0.0414(13) Uani 1 1 d D . . . .
C60 C 0.4429(2) 0.0561(3) 0.1442(3) 0.0295(10) Uani 1 1 d . . . . .
C61 C 0.4757(2) 0.1087(3) 0.1879(3) 0.0321(10) Uani 1 1 d . . . . .
H61 H 0.4589 0.1452 0.2150 0.039 Uiso 1 1 calc R . . . .
C62 C 0.5326(2) 0.1072(3) 0.1916(3) 0.0288(10) Uani 1 1 d . . . . .
H62 H 0.5542 0.1440 0.2207 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5276(2) 0.0060(3) 0.1129(3) 0.0293(10) Uani 1 1 d . . . . .
H63 H 0.5453 -0.0303 0.0866 0.035 Uiso 1 1 calc R . . . .
C64 C 0.4700(2) 0.0051(3) 0.1054(3) 0.0335(11) Uani 1 1 d . . . . .
H64 H 0.4490 -0.0308 0.0734 0.040 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 -0.7840 1.2080 '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
O1 Cd1 N6 87.36(17) . .
O1 Cd1 N9 91.62(16) . 1_455
O1 Cd1 C8 117.95(17) . 4_565
O4 Cd1 O1 91.22(16) 4_565 .
O4 Cd1 N6 89.57(17) 4_565 .
O4 Cd1 N9 91.02(16) 4_565 1_455
O4 Cd1 C8 27.26(19) 4_565 4_565
O5 Cd1 O1 129.37(14) . .
O5 Cd1 O4 138.97(16) . 4_565
O5 Cd1 N6 87.04(16) . .
O5 Cd1 N9 93.17(15) . 1_455
O5 Cd1 C8 111.74(17) . 4_565
N6 Cd1 C8 85.87(17) . 4_565
N9 Cd1 N6 178.84(15) 1_455 .
N9 Cd1 C8 95.11(16) 1_455 4_565
O2 Cd2 O6 130.07(14) . .
O2 Cd2 N2 90.49(16) . .
O2 Cd2 N5 89.59(15) . 1_455
O2 Cd2 C16 111.67(16) . 4_556
O6 Cd2 N2 90.86(17) . .
O6 Cd2 N5 87.44(15) . 1_455
O6 Cd2 C16 118.00(16) . 4_556
O7 Cd2 O2 138.35(17) 4_556 .
O7 Cd2 O6 91.57(16) 4_556 .
O7 Cd2 N2 89.46(16) 4_556 .
O7 Cd2 N5 91.92(16) 4_556 1_455
O7 Cd2 C16 26.93(18) 4_556 4_556
N2 Cd2 C16 93.93(17) . 4_556
N5 Cd2 N2 177.83(16) 1_455 .
N5 Cd2 C16 88.06(16) 1_455 4_556
C1 O1 Cd1 149.3(3) . .
C1 O2 Cd2 129.7(3) . .
C8 O4 Cd1 107.9(3) . 4_566
C9 O5 Cd1 129.2(3) . .
C9 O6 Cd2 146.8(3) . .
C16 O7 Cd2 108.0(3) . 4
H1A N1 H1B 120.0 . .
C3 N1 H1A 120.0 . .
C3 N1 H1B 120.0 . .
H1AA N1A H1AB 120.0 . .
C4 N1A H1AA 120.0 . .
C4 N1A H1AB 120.0 . .
C17 N2 Cd2 125.7(4) . .
C17 N2 C21 116.1(6) . .
C21 N2 Cd2 118.2(4) . .
C22 N3 C23 125.8(14) . .
C35 N4 C32 117.3(6) . .
C38 N5 Cd2 119.9(4) . 1_655
C39 N5 Cd2 122.5(3) . 1_655
C39 N5 C38 117.5(5) . .
C41 N6 Cd1 119.8(4) . .
C45 N6 Cd1 121.8(4) . .
C45 N6 C41 118.0(6) . .
C46 N7 C47 116.5(8) . .
C59 N8 C56 116.8(5) . .
C62 N9 Cd1 122.2(3) . 1_655
C63 N9 Cd1 121.0(3) . 1_655
C63 N9 C62 116.8(5) . .
H10A N10 H10B 120.0 . .
C11 N10 H10A 120.0 . .
C11 N10 H10B 120.0 . .
O1 C1 C2 117.9(4) . .
O2 C1 O1 124.0(4) . .
O2 C1 C2 118.0(4) . .
C3 C2 C1 123.4(4) . .
C3 C2 C7 119.1(4) . .
C7 C2 C1 117.4(4) . .
C2 C3 N1 126.7(5) . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.3(4) . .
C4 C3 N1 112.9(5) . .
C4 C3 H3 119.8 . .
N1A C4 C3 117.0(8) . .
N1A C4 C5 122.5(7) . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.5(4) . .
C5 C4 H4 120.3 . .
C4 C5 C8 120.2(4) . .
C6 C5 C4 120.4(4) . .
C6 C5 C8 119.5(4) . .
C5 C6 H6 120.0 . .
C7 C6 C5 120.0(4) . .
C7 C6 H6 120.0 . .
C2 C7 H7 119.6 . .
C6 C7 C2 120.7(4) . .
C6 C7 H7 119.6 . .
O3 C8 Cd1 78.4(3) . 4_566
O3 C8 O4 123.1(4) . .
O3 C8 C5 121.9(5) . .
O4 C8 Cd1 44.8(2) . 4_566
O4 C8 C5 114.9(5) . .
C5 C8 Cd1 159.6(4) . 4_566
O5 C9 C10 116.3(4) . .
O6 C9 O5 124.2(4) . .
O6 C9 C10 119.4(4) . .
C11 C10 C9 121.9(4) . .
C15 C10 C9 118.1(4) . .
C15 C10 C11 119.7(4) . .
N10 C11 C10 126.7(4) . .
N10 C11 C12 115.5(5) . .
C10 C11 H11 121.1 . .
C10 C11 C12 117.8(4) . .
C12 C11 H11 121.1 . .
N10A C12 C11 115.9(7) . .
C11 C12 H12 119.3 . .
C13 C12 N10A 122.2(7) . .
C13 C12 C11 121.5(4) . .
C13 C12 H12 119.3 . .
C12 C13 C14 119.6(4) . .
C12 C13 C16 120.4(4) . .
C14 C13 C16 120.0(4) . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.9(4) . .
C15 C14 H14 120.1 . .
C10 C15 H15 119.2 . .
C14 C15 C10 121.5(4) . .
C14 C15 H15 119.2 . .
O7 C16 Cd2 45.1(2) . 4
O7 C16 C13 115.7(5) . .
O8 C16 Cd2 77.5(3) . 4
O8 C16 O7 122.5(5) . .
O8 C16 C13 121.8(5) . .
C13 C16 Cd2 160.6(4) . 4
N2 C17 H17 117.7 . .
N2 C17 C18 124.6(8) . .
C18 C17 H17 117.7 . .
C17 C18 H18 121.6 . .
C17 C18 C19 116.8(9) . .
C19 C18 H18 121.6 . .
C18 C19 C22 127.5(13) . .
C20 C19 C18 119.1(7) . .
C20 C19 C22 113.4(12) . .
C19 C20 H20 119.5 . .
C19 C20 C21 121.0(8) . .
C21 C20 H20 119.5 . .
N2 C21 C20 122.4(8) . .
N2 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
N3 C22 C19 126.1(16) . .
N3 C22 H22 116.9 . .
C19 C22 H22 116.9 . .
C24 C23 N3 119.1(13) . .
C24 C23 C28 118.3(14) . .
C28 C23 N3 122.4(13) . .
C23 C24 H24 121.4 . .
C23 C24 C25 117.1(17) . .
C25 C24 H24 121.4 . .
C24 C25 H25 117.5 . .
C26 C25 C24 125.0(16) . .
C26 C25 H25 117.5 . .
C25 C26 C29 119.1(12) . .
C27 C26 C25 113.1(13) . .
C27 C26 C29 126.4(14) . .
C26 C27 H27 120.1 . .
C26 C27 C28 119.9(17) . .
C28 C27 H27 120.1 . .
C23 C28 C27 122.1(18) . .
C23 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C30 C29 C26 121.3(11) . .
C30 C29 C34 114.3(9) . .
C34 C29 C26 124.0(11) . .
C29 C30 H30 118.0 . .
C29 C30 C31 123.9(11) . .
C31 C30 H30 118.0 . .
C30 C31 H31 120.5 . .
C32 C31 C30 119.0(12) . .
C32 C31 H31 120.5 . .
N4 C32 C33 116.5(8) . .
C31 C32 N4 124.9(8) . .
C31 C32 C33 118.6(8) . .
C32 C33 H33 121.3 . .
C34 C33 C32 117.3(12) . .
C34 C33 H33 121.3 . .
C29 C34 H34 117.2 . .
C33 C34 C29 125.6(12) . .
C33 C34 H34 117.2 . .
N4 C35 C36 122.3(6) . .
C37 C36 C35 117.3(6) . .
C40 C36 C35 125.7(6) . .
C40 C36 C37 116.9(5) . .
C36 C37 H37 119.7 . .
C38 C37 C36 120.5(5) . .
C38 C37 H37 119.7 . .
N5 C38 C37 122.1(5) . .
N5 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
N5 C39 H39 118.3 . .
N5 C39 C40 123.4(5) . .
C40 C39 H39 118.3 . .
C36 C40 H40 120.2 . .
C39 C40 C36 119.6(5) . .
C39 C40 H40 120.2 . .
N6 C41 H41 118.1 . .
N6 C41 C42 123.8(7) . .
C42 C41 H41 118.1 . .
C41 C42 H42 120.8 . .
C41 C42 C43 118.5(7) . .
C43 C42 H42 120.8 . .
C42 C43 C46 120.5(7) . .
C44 C43 C42 117.5(6) . .
C44 C43 C46 121.9(7) . .
C43 C44 H44 120.1 . .
C45 C44 C43 119.8(6) . .
C45 C44 H44 120.1 . .
N6 C45 C44 122.4(6) . .
N6 C45 H45 118.8 . .
C44 C45 H45 118.8 . .
N7 C46 C43 121.5(8) . .
N7 C46 H46 119.3 . .
C43 C46 H46 119.3 . .
C48 C47 N7 126.5(9) . .
C48 C47 C52 117.6(8) . .
C52 C47 N7 115.4(9) . .
C47 C48 H48 119.6 . .
C47 C48 C49 120.9(10) . .
C49 C48 H48 119.6 . .
C48 C49 H49 119.2 . .
C50 C49 C48 121.7(11) . .
C50 C49 H49 119.2 . .
C49 C50 C53 119.1(8) . .
C51 C50 C49 118.6(9) . .
C51 C50 C53 122.2(9) . .
C50 C51 H51 119.0 . .
C50 C51 C52 122.0(11) . .
C52 C51 H51 119.0 . .
C47 C52 C51 118.5(10) . .
C47 C52 H52 120.7 . .
C51 C52 H52 120.7 . .
C54 C53 C50 124.2(8) . .
C58 C53 C50 120.6(8) . .
C58 C53 C54 115.0(8) . .
C53 C54 H54 118.3 . .
C55 C54 C53 123.4(9) . .
C55 C54 H54 118.3 . .
C54 C55 H55 119.3 . .
C54 C55 C56 121.3(8) . .
C56 C55 H55 119.3 . .
N8 C56 C55 117.4(6) . .
C57 C56 N8 126.3(7) . .
C57 C56 C55 116.3(7) . .
C56 C57 H57 118.9 . .
C56 C57 C58 122.1(8) . .
C58 C57 H57 118.9 . .
C53 C58 H58 119.3 . .
C57 C58 C53 121.4(8) . .
C57 C58 H58 119.3 . .
N8 C59 C60 121.3(5) . .
C61 C60 C59 125.2(5) . .
C64 C60 C59 117.5(5) . .
C64 C60 C61 117.3(5) . .
C60 C61 H61 120.3 . .
C62 C61 C60 119.4(5) . .
C62 C61 H61 120.3 . .
N9 C62 C61 123.5(5) . .
N9 C62 H62 118.2 . .
C61 C62 H62 118.2 . .
N9 C63 H63 118.7 . .
N9 C63 C64 122.6(5) . .
C64 C63 H63 118.7 . .
C60 C64 C63 120.3(5) . .
C60 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 1.986(3) .
Cd1 O4 1.973(4) 4_565
Cd1 O5 1.962(3) .
Cd1 N6 2.212(5) .
Cd1 N9 2.181(4) 1_455
Cd1 C8 2.664(5) 4_565
Cd2 O2 1.975(3) .
Cd2 O6 2.010(3) .
Cd2 O7 1.972(3) 4_556
Cd2 N2 2.192(5) .
Cd2 N5 2.170(5) 1_455
Cd2 C16 2.650(5) 4_556
O1 C1 1.270(5) .
O2 C1 1.265(5) .
O3 C8 1.239(7) .
O4 Cd1 1.973(4) 4_566
O4 C8 1.282(7) .
O5 C9 1.279(5) .
O6 C9 1.254(5) .
O7 Cd2 1.972(3) 4
O7 C16 1.262(7) .
O8 C16 1.231(7) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
N1 C3 1.443(8) .
N1A H1AA 0.8800 .
N1A H1AB 0.8800 .
N1A C4 1.289(16) .
N2 C17 1.341(8) .
N2 C21 1.364(8) .
N3 C22 1.170(14) .
N3 C23 1.407(16) .
N4 C32 1.406(8) .
N4 C35 1.293(9) .
N5 Cd2 2.170(5) 1_655
N5 C38 1.360(6) .
N5 C39 1.348(7) .
N6 C41 1.346(8) .
N6 C45 1.324(7) .
N7 C46 1.215(12) .
N7 C47 1.446(9) .
N8 C56 1.400(8) .
N8 C59 1.282(8) .
N9 Cd1 2.181(4) 1_655
N9 C62 1.353(6) .
N9 C63 1.345(6) .
N10 H10A 0.8800 .
N10 H10B 0.8800 .
N10 C11 1.385(8) .
N10A C12 1.389(13) .
C1 C2 1.466(5) .
C2 C3 1.391(6) .
C2 C7 1.414(6) .
C3 H3 0.9500 .
C3 C4 1.403(6) .
C4 H4 0.9500 .
C4 C5 1.399(7) .
C5 C6 1.392(7) .
C5 C8 1.505(6) .
C6 H6 0.9500 .
C6 C7 1.377(6) .
C7 H7 0.9500 .
C8 Cd1 2.663(5) 4_566
C9 C10 1.476(5) .
C10 C11 1.413(6) .
C10 C15 1.403(6) .
C11 H11 0.9500 .
C11 C12 1.418(6) .
C12 H12 0.9500 .
C12 C13 1.388(6) .
C13 C14 1.400(6) .
C13 C16 1.501(6) .
C14 H14 0.9500 .
C14 C15 1.372(6) .
C15 H15 0.9500 .
C16 Cd2 2.650(5) 4
C17 H17 0.9500 .
C17 C18 1.398(11) .
C18 H18 0.9500 .
C18 C19 1.402(17) .
C19 C20 1.348(16) .
C19 C22 1.457(12) .
C20 H20 0.9500 .
C20 C21 1.367(10) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.332(16) .
C23 C28 1.359(16) .
C24 H24 0.9500 .
C24 C25 1.384(13) .
C25 H25 0.9500 .
C25 C26 1.372(16) .
C26 C27 1.357(15) .
C26 C29 1.506(13) .
C27 H27 0.9500 .
C27 C28 1.412(15) .
C28 H28 0.9500 .
C29 C30 1.352(13) .
C29 C34 1.362(17) .
C30 H30 0.9500 .
C30 C31 1.402(13) .
C31 H31 0.9500 .
C31 C32 1.354(13) .
C32 C33 1.429(13) .
C33 H33 0.9500 .
C33 C34 1.351(12) .
C34 H34 0.9500 .
C35 C36 1.455(8) .
C36 C37 1.404(8) .
C36 C40 1.395(8) .
C37 H37 0.9500 .
C37 C38 1.376(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C39 C40 1.381(8) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C41 C42 1.360(10) .
C42 H42 0.9500 .
C42 C43 1.407(11) .
C43 C44 1.386(11) .
C43 C46 1.494(9) .
C44 H44 0.9500 .
C44 C45 1.383(10) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.343(12) .
C47 C52 1.381(14) .
C48 H48 0.9500 .
C48 C49 1.395(13) .
C49 H49 0.9500 .
C49 C50 1.334(12) .
C50 C51 1.308(12) .
C50 C53 1.488(10) .
C51 H51 0.9500 .
C51 C52 1.427(13) .
C52 H52 0.9500 .
C53 C54 1.407(12) .
C53 C58 1.399(12) .
C54 H54 0.9500 .
C54 C55 1.335(12) .
C55 H55 0.9500 .
C55 C56 1.419(10) .
C56 C57 1.370(10) .
C57 H57 0.9500 .
C57 C58 1.394(12) .
C58 H58 0.9500 .
C59 C60 1.487(8) .
C60 C61 1.393(7) .
C60 C64 1.381(7) .
C61 H61 0.9500 .
C61 C62 1.372(8) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C63 C64 1.382(8) .
C64 H64 0.9500 .
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
Cd1 O1 C1 O2 32.6(10) . .
Cd1 O1 C1 C2 -150.3(5) . .
Cd1 O4 C8 O3 -4.0(7) 4_566 .
Cd1 O4 C8 C5 177.7(4) 4_566 .
Cd1 O5 C9 O6 -5.5(7) . .
Cd1 O5 C9 C10 176.4(3) . .
Cd1 N6 C41 C42 -174.2(7) . .
Cd1 N6 C45 C44 174.3(6) . .
Cd1 N9 C62 C61 -179.4(4) 1_655 .
Cd1 N9 C63 C64 -179.3(4) 1_655 .
Cd2 O2 C1 O1 1.5(8) . .
Cd2 O2 C1 C2 -175.6(3) . .
Cd2 O6 C9 O5 -37.2(9) . .
Cd2 O6 C9 C10 140.9(5) . .
Cd2 O7 C16 O8 1.4(7) 4 .
Cd2 O7 C16 C13 -177.2(4) 4 .
Cd2 N2 C17 C18 -179.2(7) . .
Cd2 N2 C21 C20 178.7(5) . .
Cd2 N5 C38 C37 -176.2(5) 1_655 .
Cd2 N5 C39 C40 176.3(4) 1_655 .
O1 C1 C2 C3 15.2(8) . .
O1 C1 C2 C7 -167.9(5) . .
O2 C1 C2 C3 -167.5(5) . .
O2 C1 C2 C7 9.5(7) . .
O5 C9 C10 C11 171.6(5) . .
O5 C9 C10 C15 -14.2(7) . .
O6 C9 C10 C11 -6.6(8) . .
O6 C9 C10 C15 167.7(5) . .
N1 C3 C4 C5 178.6(6) . .
N1A C4 C5 C6 -168.6(12) . .
N1A C4 C5 C8 12.5(14) . .
N2 C17 C18 C19 2.0(14) . .
N3 C23 C24 C25 -171.7(14) . .
N3 C23 C28 C27 177.6(16) . .
N4 C32 C33 C34 -174.7(11) . .
N4 C35 C36 C37 -175.2(7) . .
N4 C35 C36 C40 3.4(11) . .
N5 C39 C40 C36 1.3(8) . .
N6 C41 C42 C43 -0.5(13) . .
N7 C47 C48 C49 -179.0(11) . .
N7 C47 C52 C51 -177.4(12) . .
N8 C56 C57 C58 179.6(11) . .
N8 C59 C60 C61 -1.5(9) . .
N8 C59 C60 C64 179.3(6) . .
N9 C63 C64 C60 -1.2(8) . .
N10 C11 C12 C13 -177.6(6) . .
N10A C12 C13 C14 170.8(10) . .
N10A C12 C13 C16 -7.9(12) . .
C1 C2 C3 N1 -0.9(10) . .
C1 C2 C3 C4 176.3(5) . .
C1 C2 C7 C6 -177.6(5) . .
C2 C3 C4 N1A 169.8(11) . .
C2 C3 C4 C5 1.0(9) . .
C3 C2 C7 C6 -0.5(8) . .
C3 C4 C5 C6 -0.4(9) . .
C3 C4 C5 C8 -179.3(5) . .
C4 C5 C6 C7 -0.6(9) . .
C4 C5 C8 Cd1 -176.7(9) . 4_566
C4 C5 C8 O3 0.4(9) . .
C4 C5 C8 O4 178.7(5) . .
C5 C6 C7 C2 1.0(9) . .
C6 C5 C8 Cd1 4.4(14) . 4_566
C6 C5 C8 O3 -178.5(6) . .
C6 C5 C8 O4 -0.2(8) . .
C7 C2 C3 N1 -177.8(7) . .
C7 C2 C3 C4 -0.6(8) . .
C8 C5 C6 C7 178.3(5) . .
C9 C10 C11 N10 -7.2(10) . .
C9 C10 C11 C12 175.9(5) . .
C9 C10 C15 C14 -176.3(6) . .
C10 C11 C12 N10A -172.5(10) . .
C10 C11 C12 C13 -0.4(8) . .
C11 C10 C15 C14 -1.9(10) . .
C11 C12 C13 C14 -0.8(9) . .
C11 C12 C13 C16 -179.5(5) . .
C12 C13 C14 C15 0.7(10) . .
C12 C13 C16 Cd2 167.7(9) . 4
C12 C13 C16 O7 173.7(5) . .
C12 C13 C16 O8 -4.8(9) . .
C13 C14 C15 C10 0.6(11) . .
C14 C13 C16 Cd2 -11.0(15) . 4
C14 C13 C16 O7 -4.9(8) . .
C14 C13 C16 O8 176.5(6) . .
C15 C10 C11 N10 178.6(7) . .
C15 C10 C11 C12 1.7(8) . .
C16 C13 C14 C15 179.4(6) . .
C17 N2 C21 C20 -0.1(10) . .
C17 C18 C19 C20 -2.7(13) . .
C17 C18 C19 C22 -179.8(9) . .
C18 C19 C20 C21 2.2(13) . .
C18 C19 C22 N3 -16(2) . .
C19 C20 C21 N2 -0.8(12) . .
C20 C19 C22 N3 166.8(13) . .
C21 N2 C17 C18 -0.5(11) . .
C22 N3 C23 C24 -169.5(16) . .
C22 N3 C23 C28 5(3) . .
C22 C19 C20 C21 179.7(8) . .
C23 N3 C22 C19 -176.6(12) . .
C23 C24 C25 C26 -23(3) . .
C24 C23 C28 C27 -8(3) . .
C24 C25 C26 C27 24(3) . .
C24 C25 C26 C29 -168.5(14) . .
C25 C26 C27 C28 -16(3) . .
C25 C26 C29 C30 24(2) . .
C25 C26 C29 C34 -149.2(16) . .
C26 C27 C28 C23 10(3) . .
C26 C29 C30 C31 -177.2(14) . .
C26 C29 C34 C33 -174.1(15) . .
C27 C26 C29 C30 -170.4(17) . .
C27 C26 C29 C34 17(3) . .
C28 C23 C24 C25 14(3) . .
C29 C26 C27 C28 177.2(16) . .
C29 C30 C31 C32 -5(2) . .
C30 C29 C34 C33 13(2) . .
C30 C31 C32 N4 -177.8(11) . .
C30 C31 C32 C33 5(2) . .
C31 C32 C33 C34 2.9(19) . .
C32 N4 C35 C36 177.0(6) . .
C32 C33 C34 C29 -12(2) . .
C34 C29 C30 C31 -4(2) . .
C35 N4 C32 C31 -5.0(14) . .
C35 N4 C32 C33 172.4(9) . .
C35 C36 C37 C38 -179.2(6) . .
C35 C36 C40 C39 179.5(6) . .
C36 C37 C38 N5 -1.7(10) . .
C37 C36 C40 C39 -1.9(8) . .
C38 N5 C39 C40 -0.8(8) . .
C39 N5 C38 C37 1.0(9) . .
C40 C36 C37 C38 2.1(10) . .
C41 N6 C45 C44 1.6(11) . .
C41 C42 C43 C44 2.2(12) . .
C41 C42 C43 C46 178.3(8) . .
C42 C43 C44 C45 -2.0(12) . .
C42 C43 C46 N7 -168.4(9) . .
C43 C44 C45 N6 0.1(12) . .
C44 C43 C46 N7 7.6(13) . .
C45 N6 C41 C42 -1.4(11) . .
C46 N7 C47 C48 -27.7(17) . .
C46 N7 C47 C52 160.3(11) . .
C46 C43 C44 C45 -178.1(7) . .
C47 N7 C46 C43 177.5(8) . .
C47 C48 C49 C50 1(2) . .
C48 C47 C52 C51 10(2) . .
C48 C49 C50 C51 2(2) . .
C48 C49 C50 C53 -176.9(11) . .
C49 C50 C51 C52 1(2) . .
C49 C50 C53 C54 17.8(17) . .
C49 C50 C53 C58 -168.3(13) . .
C50 C51 C52 C47 -7(2) . .
C50 C53 C54 C55 -177.7(12) . .
C50 C53 C58 C57 -178.2(12) . .
C51 C50 C53 C54 -161.6(14) . .
C51 C50 C53 C58 12.4(18) . .
C52 C47 C48 C49 -7(2) . .
C53 C50 C51 C52 179.9(12) . .
C53 C54 C55 C56 -8(2) . .
C54 C53 C58 C57 -3.7(19) . .
C54 C55 C56 N8 -175.6(11) . .
C54 C55 C56 C57 3.0(18) . .
C55 C56 C57 C58 1.1(18) . .
C56 N8 C59 C60 -178.9(6) . .
C56 C57 C58 C53 -1(2) . .
C58 C53 C54 C55 8(2) . .
C59 N8 C56 C55 177.3(8) . .
C59 N8 C56 C57 -1.1(12) . .
C59 C60 C61 C62 179.9(5) . .
C59 C60 C64 C63 -178.7(5) . .
C60 C61 C62 N9 -1.4(8) . .
C61 C60 C64 C63 2.0(8) . .
C62 N9 C63 C64 -0.9(7) . .
C63 N9 C62 C61 2.2(7) . .
C64 C60 C61 C62 -0.8(8) . .
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 1.010 0.251 -0.047 485 167
2 0.507 0.250 -0.033 118 27
3 -0.010 0.749 0.047 485 167
4 0.493 0.750 0.032 118 27
5 0.010 0.249 0.453 486 167
6 0.507 0.250 0.467 118 27
7 -0.010 0.751 0.547 483 167
8 0.493 0.750 0.532 118 27
