#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116185.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_7116185
loop_
_publ_author_name
'Qin, Ling'
'Zheng, Meng-Xi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
'Xu, Yan'
_publ_section_title
;
 One non-interpenetrated chiral porous multifunctional metal-organic
 framework and its applications for sensing small solvent molecules and
 adsorption.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2447
_journal_page_last               2449
_journal_paper_doi               10.1039/c4cc08763a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C155 H112 Cd4 N12 O19'
_chemical_formula_sum            'C155 H112 Cd4 N12 O19'
_chemical_formula_weight         2896.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.950(2)
_cell_length_b                   39.508(3)
_cell_length_c                   10.2785(8)
_cell_measurement_reflns_used    14671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.399
_cell_measurement_theta_min      2.217
_cell_volume                     11697.2(15)
_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      293(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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9171
_exptl_absorpt_correction_T_min  0.8893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         20441
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0375
_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)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                18400
_reflns_number_total             20441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08763a2.cif
_cod_data_source_block           1
_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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116185.cif.
;
_cod_original_sg_symbol_Hall     ' C 2y '
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               7116185
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.239664(8) 0.676039(6) -0.05537(2) 0.03727(8) Uani 1 1 d .
Cd2 Cd 0.232163(7) 0.686339(6) 0.45716(2) 0.03665(8) Uani 1 1 d .
O1 O 0.30626(7) 0.67952(9) 0.5723(2) 0.0492(7) Uani 1 1 d .
O2 O 0.30185(7) 0.66966(8) 0.3629(2) 0.0529(7) Uani 1 1 d .
O3 O 0.17394(8) 0.68258(11) 0.3028(3) 0.0651(9) Uani 1 1 d .
O4 O 0.19887(8) 0.69567(8) 0.1108(3) 0.0559(8) Uani 1 1 d .
O5 O 0.17733(8) 0.67064(8) -0.2054(3) 0.0496(7) Uani 1 1 d .
O6 O 0.19766(8) 0.70381(7) -0.3660(3) 0.0475(6) Uani 1 1 d .
N1 N 0.22594(12) 0.62129(8) 0.0134(3) 0.0467(8) Uani 1 1 d .
N2 N 0.13824(11) 0.42779(8) 0.2448(3) 0.0464(8) Uani 1 1 d .
N3 N 0.23753(11) 0.23044(8) 0.0936(4) 0.0497(8) Uani 1 1 d .
N4 N 0.21525(10) 0.62965(8) 0.5002(3) 0.0435(7) Uani 1 1 d U
N5 N 0.13690(11) 0.43360(8) 0.7441(3) 0.0479(8) Uani 1 1 d .
N6 N 0.25320(13) 0.24201(9) 0.5889(4) 0.0527(9) Uani 1 1 d .
C1 C 0.22947(16) 0.61289(11) 0.1387(4) 0.0557(11) Uani 1 1 d .
H1 H 0.2384 0.6296 0.2000 0.067 Uiso 1 1 calc R
C2 C 0.22084(15) 0.58161(10) 0.1828(4) 0.0538(10) Uani 1 1 d .
H2 H 0.2242 0.5773 0.2722 0.065 Uiso 1 1 calc R
C3 C 0.20707(15) 0.55583(10) 0.0962(4) 0.0518(10) Uani 1 1 d .
C4 C 0.2030(2) 0.56477(12) -0.0354(4) 0.0787(16) Uani 1 1 d .
H4 H 0.1943 0.5486 -0.0987 0.094 Uiso 1 1 calc R
C5 C 0.2118(2) 0.59758(12) -0.0727(5) 0.0727(15) Uani 1 1 d .
H5 H 0.2077 0.6032 -0.1610 0.087 Uiso 1 1 calc R
C6 C 0.19288(15) 0.52138(10) 0.1387(4) 0.0487(10) Uani 1 1 d .
C7 C 0.17803(15) 0.51673(10) 0.2606(4) 0.0518(10) Uani 1 1 d .
H7 H 0.1789 0.5349 0.3182 0.062 Uiso 1 1 calc R
C8 C 0.16192(14) 0.48592(10) 0.3002(4) 0.0503(10) Uani 1 1 d .
H8 H 0.1526 0.4835 0.3837 0.060 Uiso 1 1 calc R
C9 C 0.15957(13) 0.45811(9) 0.2142(4) 0.0448(9) Uani 1 1 d .
C10 C 0.17828(13) 0.46247(10) 0.0943(4) 0.0489(10) Uani 1 1 d .
H10 H 0.1796 0.4441 0.0385 0.059 Uiso 1 1 calc R
C11 C 0.19463(14) 0.49341(10) 0.0576(4) 0.0498(10) Uani 1 1 d .
H11 H 0.2069 0.4956 -0.0222 0.060 Uiso 1 1 calc R
C12 C 0.15561(13) 0.39637(9) 0.2082(4) 0.0441(9) Uani 1 1 d .
C13 C 0.20178(14) 0.38910(10) 0.2290(4) 0.0478(9) Uani 1 1 d .
H13 H 0.2223 0.4059 0.2621 0.057 Uiso 1 1 calc R
C14 C 0.21904(14) 0.35735(10) 0.2022(4) 0.0489(10) Uani 1 1 d .
H14 H 0.2507 0.3530 0.2162 0.059 Uiso 1 1 calc R
C15 C 0.18862(13) 0.33212(9) 0.1545(4) 0.0425(9) Uani 1 1 d .
C16 C 0.14242(13) 0.33968(10) 0.1282(4) 0.0479(9) Uani 1 1 d .
H16 H 0.1221 0.3230 0.0933 0.057 Uiso 1 1 calc R
C17 C 0.12551(13) 0.37135(9) 0.1524(4) 0.0450(9) Uani 1 1 d .
H17 H 0.0942 0.3762 0.1318 0.054 Uiso 1 1 calc R
C18 C 0.20606(13) 0.29673(10) 0.1333(4) 0.0461(9) Uani 1 1 d .
C19 C 0.25242(14) 0.28957(11) 0.1190(5) 0.0599(12) Uani 1 1 d .
H19 H 0.2742 0.3069 0.1229 0.072 Uiso 1 1 calc R
C20 C 0.26562(14) 0.25718(11) 0.0993(6) 0.0635(13) Uani 1 1 d .
H20 H 0.2967 0.2534 0.0889 0.076 Uiso 1 1 calc R
C21 C 0.19454(15) 0.23729(11) 0.1115(6) 0.0706(15) Uani 1 1 d .
H21 H 0.1739 0.2192 0.1110 0.085 Uiso 1 1 calc R
C22 C 0.17759(15) 0.26842(11) 0.1307(5) 0.0620(12) Uani 1 1 d .
H22 H 0.1463 0.2710 0.1424 0.074 Uiso 1 1 calc R
C23 C 0.09787(13) 0.42898(9) 0.3163(4) 0.0432(9) Uani 1 1 d .
C24 C 0.06706(13) 0.45563(9) 0.3077(4) 0.0457(9) Uani 1 1 d .
H24 H 0.0715 0.4735 0.2514 0.055 Uiso 1 1 calc R
C25 C 0.02924(14) 0.45635(9) 0.3818(4) 0.0461(9) Uani 1 1 d .
H25 H 0.0101 0.4753 0.3777 0.055 Uiso 1 1 calc R
C26 C 0.01963(12) 0.42985(10) 0.4606(4) 0.0437(9) Uani 1 1 d .
C27 C 0.04945(14) 0.40212(10) 0.4629(4) 0.0509(10) Uani 1 1 d .
H27 H 0.0428 0.3831 0.5111 0.061 Uiso 1 1 calc R
C28 C 0.08811(14) 0.40193(10) 0.3968(4) 0.0499(10) Uani 1 1 d .
H28 H 0.1082 0.3835 0.4054 0.060 Uiso 1 1 calc R
C29 C 0.24652(14) 0.60699(11) 0.5491(4) 0.0524(10) Uani 1 1 d U
H29 H 0.2776 0.6134 0.5599 0.063 Uiso 1 1 calc R
C30 C 0.23535(13) 0.57474(10) 0.5843(4) 0.0511(10) Uani 1 1 d .
H30 H 0.2587 0.5601 0.6180 0.061 Uiso 1 1 calc R
C31 C 0.18985(12) 0.56361(9) 0.5703(4) 0.0402(9) Uani 1 1 d .
C32 C 0.15758(13) 0.58702(9) 0.5180(4) 0.0483(10) Uani 1 1 d .
H32 H 0.1263 0.5813 0.5063 0.058 Uiso 1 1 calc R
C33 C 0.17147(13) 0.61844(10) 0.4835(4) 0.0539(11) Uani 1 1 d .
H33 H 0.1489 0.6331 0.4456 0.065 Uiso 1 1 calc R
C34 C 0.17758(12) 0.52912(10) 0.6116(4) 0.0426(9) Uani 1 1 d .
C35 C 0.21003(13) 0.50572(9) 0.6606(4) 0.0452(9) Uani 1 1 d .
H35 H 0.2414 0.5112 0.6659 0.054 Uiso 1 1 calc R
C36 C 0.19682(13) 0.47454(10) 0.7016(4) 0.0474(9) Uani 1 1 d .
H36 H 0.2195 0.4594 0.7357 0.057 Uiso 1 1 calc R
C37 C 0.15079(13) 0.46487(9) 0.6937(4) 0.0439(9) Uani 1 1 d .
C38 C 0.11721(12) 0.48726(9) 0.6394(4) 0.0442(9) Uani 1 1 d .
H38 H 0.0862 0.4808 0.6295 0.053 Uiso 1 1 calc R
C39 C 0.12966(13) 0.51855(10) 0.6006(4) 0.0459(9) Uani 1 1 d .
H39 H 0.1068 0.5335 0.5663 0.055 Uiso 1 1 calc R
C40 C 0.16413(14) 0.40370(10) 0.7245(4) 0.0468(9) Uani 1 1 d .
C41 C 0.17052(14) 0.37877(10) 0.8246(4) 0.0514(10) Uani 1 1 d .
H41 H 0.1605 0.3827 0.9064 0.062 Uiso 1 1 calc R
C42 C 0.19157(16) 0.34905(11) 0.7985(4) 0.0583(11) Uani 1 1 d .
H42 H 0.1955 0.3328 0.8643 0.070 Uiso 1 1 calc R
C43 C 0.20751(15) 0.34178(10) 0.6786(4) 0.0528(11) Uani 1 1 d .
C44 C 0.20334(15) 0.36794(10) 0.5835(4) 0.0521(10) Uani 1 1 d .
H44 H 0.2148 0.3645 0.5032 0.063 Uiso 1 1 calc R
C45 C 0.18288(14) 0.39784(10) 0.6082(4) 0.0506(10) Uani 1 1 d .
H45 H 0.1815 0.4148 0.5453 0.061 Uiso 1 1 calc R
C46 C 0.22567(16) 0.30848(10) 0.6486(4) 0.0530(11) Uani 1 1 d .
C47 C 0.2256(2) 0.28164(12) 0.7373(5) 0.0744(15) Uani 1 1 d .
H47 H 0.2159 0.2856 0.8195 0.089 Uiso 1 1 calc R
C48 C 0.23944(19) 0.24964(13) 0.7063(5) 0.0768(15) Uani 1 1 d .
H48 H 0.2393 0.2327 0.7689 0.092 Uiso 1 1 calc R
C49 C 0.2517(2) 0.26694(12) 0.5027(6) 0.0793(17) Uani 1 1 d .
H49 H 0.2611 0.2621 0.4208 0.095 Uiso 1 1 calc R
C50 C 0.2374(2) 0.29909(13) 0.5246(5) 0.0839(17) Uani 1 1 d .
H50 H 0.2355 0.3149 0.4571 0.101 Uiso 1 1 calc R
C51 C 0.09712(13) 0.43185(10) 0.8143(4) 0.0471(9) Uani 1 1 d .
C52 C 0.08577(13) 0.45918(11) 0.8895(4) 0.0502(10) Uani 1 1 d .
H52 H 0.1045 0.4784 0.8936 0.060 Uiso 1 1 calc R
C53 C 0.04740(13) 0.45848(12) 0.9581(4) 0.0548(11) Uani 1 1 d .
H53 H 0.0396 0.4777 1.0035 0.066 Uiso 1 1 calc R
C54 C 0.02022(13) 0.42985(11) 0.9610(4) 0.0514(10) Uani 1 1 d .
C55 C 0.03232(14) 0.40277(11) 0.8889(4) 0.0530(10) Uani 1 1 d .
H55 H 0.0145 0.3832 0.8892 0.064 Uiso 1 1 calc R
C56 C 0.07028(14) 0.40324(11) 0.8147(4) 0.0515(10) Uani 1 1 d .
H56 H 0.0772 0.3844 0.7661 0.062 Uiso 1 1 calc R
C57 C 0.32494(11) 0.67280(12) 0.4725(4) 0.0489(9) Uani 1 1 d .
C58 C 0.37727(11) 0.66897(14) 0.4802(4) 0.0594(12) Uani 1 1 d .
C59 C 0.40002(12) 0.66138(15) 0.3729(4) 0.0732(15) Uani 1 1 d .
H59 H 0.3825 0.6577 0.2933 0.088 Uiso 1 1 calc R
C60 C 0.44696(13) 0.65907(16) 0.3780(5) 0.0775(17) Uani 1 1 d .
H60 H 0.4608 0.6540 0.3024 0.093 Uiso 1 1 calc R
C61 C 0.47492(12) 0.66420(15) 0.4963(4) 0.0690(14) Uani 1 1 d .
C62 C 0.45155(13) 0.67270(18) 0.6065(4) 0.0901(19) Uani 1 1 d .
H62 H 0.4688 0.6767 0.6863 0.108 Uiso 1 1 calc R
C63 C 0.40348(12) 0.67521(18) 0.5982(4) 0.0851(18) Uani 1 1 d .
H63 H 0.3889 0.6811 0.6716 0.102 Uiso 1 1 calc R
C64 C 0.16776(11) 0.69027(13) 0.1835(4) 0.0579(12) Uani 1 1 d .
C65 C 0.11794(13) 0.69387(19) 0.1267(4) 0.087(2) Uani 1 1 d .
C66 C 0.08388(13) 0.6897(2) 0.2065(4) 0.099(2) Uani 1 1 d .
H66 H 0.0914 0.6839 0.2938 0.119 Uiso 1 1 calc R
C67 C 0.03739(14) 0.6940(2) 0.1576(4) 0.106(3) Uani 1 1 d .
H67 H 0.0143 0.6925 0.2141 0.127 Uiso 1 1 calc R
C68 C 0.02533(13) 0.70061(18) 0.0274(4) 0.0829(19) Uani 1 1 d .
C69 C 0.06066(14) 0.70503(17) -0.0530(5) 0.0865(19) Uani 1 1 d .
H69 H 0.0534 0.7100 -0.1412 0.104 Uiso 1 1 calc R
C70 C 0.10577(13) 0.70218(17) -0.0035(4) 0.0855(19) Uani 1 1 d .
H70 H 0.1290 0.7059 -0.0581 0.103 Uiso 1 1 calc R
C71 C 0.16869(10) 0.68669(10) -0.3087(3) 0.0401(8) Uani 1 1 d .
C72 C 0.11787(10) 0.68840(10) -0.3664(3) 0.0398(8) Uani 1 1 d .
C73 C 0.08964(12) 0.66028(11) -0.3560(4) 0.0503(10) Uani 1 1 d .
H73 H 0.1019 0.6413 -0.3114 0.060 Uiso 1 1 calc R
C74 C 0.04444(12) 0.65957(11) -0.4091(4) 0.0491(9) Uani 1 1 d U
H74 H 0.0268 0.6400 -0.4045 0.059 Uiso 1 1 calc R
C75 C 0.02457(11) 0.68912(10) -0.4715(3) 0.0389(7) Uani 1 1 d U
C76 C 0.05225(14) 0.71572(11) -0.4795(5) 0.0580(11) Uani 1 1 d .
H76 H 0.0401 0.7354 -0.5193 0.070 Uiso 1 1 calc R
C77 C 0.09947(13) 0.71527(11) -0.4296(4) 0.0563(11) Uani 1 1 d .
H77 H 0.1180 0.7341 -0.4413 0.068 Uiso 1 1 calc R
O7 O 0.30666(8) 0.67415(10) 0.0977(3) 0.0579(8) Uani 1 1 d .
H7A H 0.2996 0.6814 0.1710 0.087 Uiso 1 1 d R
H7C H 0.3277 0.6867 0.0711 0.087 Uiso 1 1 d R
O8 O 0.29346(10) 0.65494(8) -0.1882(3) 0.0636(8) Uani 1 1 d .
H8A H 0.2801 0.6516 -0.2647 0.095 Uiso 1 1 d R
H8C H 0.3044 0.6364 -0.1569 0.095 Uiso 1 1 d R
O10 O 1.0000 0.5303(3) 0.5000 0.294(4) Uiso 1 2 d SDU
C1A C 0.9942(6) 0.5581(4) 0.5516(17) 0.293(4) Uiso 0.50 1 d PDU
O9 O 0.96921(19) 0.5704(3) 0.4643(12) 0.294(4) Uiso 1 1 d DU
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'
Cd Cd -0.8075 1.2024 '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'
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
O5 Cd1 N3 101.25(12) . 4
O5 Cd1 O4 95.97(9) . .
N3 Cd1 O4 89.39(12) 4 .
O5 Cd1 N1 88.32(12) . .
N3 Cd1 N1 170.35(12) 4 .
O4 Cd1 N1 88.38(12) . .
O5 Cd1 O8 95.81(11) . .
N3 Cd1 O8 90.81(12) 4 .
O4 Cd1 O8 167.95(10) . .
N1 Cd1 O8 89.43(11) . .
O5 Cd1 O7 172.61(15) . .
N3 Cd1 O7 85.00(12) 4 .
O4 Cd1 O7 87.97(9) . .
N1 Cd1 O7 85.54(12) . .
O8 Cd1 O7 80.04(10) . .
O3 Cd2 O6 103.36(10) . 1_556
O3 Cd2 N6 93.42(15) . 4_556
O6 Cd2 N6 88.79(12) 1_556 4_556
O3 Cd2 N4 84.96(14) . .
O6 Cd2 N4 91.29(11) 1_556 .
N6 Cd2 N4 178.36(12) 4_556 .
O3 Cd2 O1 161.09(12) . .
O6 Cd2 O1 94.83(9) 1_556 .
N6 Cd2 O1 92.04(12) 4_556 .
N4 Cd2 O1 89.59(11) . .
O3 Cd2 O2 107.63(10) . .
O6 Cd2 O2 149.00(9) 1_556 .
N6 Cd2 O2 89.99(12) 4_556 .
N4 Cd2 O2 90.78(11) . .
O1 Cd2 O2 54.25(8) . .
O3 Cd2 C57 135.00(12) . .
O6 Cd2 C57 121.57(10) 1_556 .
N6 Cd2 C57 89.93(13) 4_556 .
N4 Cd2 C57 91.42(12) . .
O1 Cd2 C57 26.87(10) . .
O2 Cd2 C57 27.44(10) . .
C57 O1 Cd2 93.4(2) . .
C57 O2 Cd2 90.3(2) . .
C64 O3 Cd2 135.2(3) . .
C64 O4 Cd1 147.3(3) . .
C71 O5 Cd1 127.9(2) . .
C71 O6 Cd2 125.1(2) . 1_554
C1 N1 C5 117.4(4) . .
C1 N1 Cd1 122.1(3) . .
C5 N1 Cd1 120.4(3) . .
C9 N2 C12 121.2(3) . .
C9 N2 C23 119.0(3) . .
C12 N2 C23 119.7(3) . .
C21 N3 C20 114.6(4) . .
C21 N3 Cd1 120.9(3) . 4_545
C20 N3 Cd1 124.5(3) . 4_545
C29 N4 C33 115.1(4) . .
C29 N4 Cd2 124.4(2) . .
C33 N4 Cd2 120.3(3) . .
C37 N5 C51 120.2(3) . .
C37 N5 C40 119.0(3) . .
C51 N5 C40 120.8(3) . .
C49 N6 C48 116.2(4) . .
C49 N6 Cd2 124.7(3) . 4_546
C48 N6 Cd2 118.5(3) . 4_546
N1 C1 C2 123.9(4) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C1 C2 C3 120.6(4) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C3 C4 115.4(4) . .
C2 C3 C6 123.4(4) . .
C4 C3 C6 120.9(4) . .
C5 C4 C3 120.5(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 122.1(4) . .
N1 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C7 C6 C11 118.3(4) . .
C7 C6 C3 120.4(4) . .
C11 C6 C3 121.3(4) . .
C6 C7 C8 122.1(4) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C7 C8 C9 120.0(4) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
N2 C9 C10 121.4(3) . .
N2 C9 C8 121.5(3) . .
C10 C9 C8 117.1(3) . .
C11 C10 C9 121.5(4) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C6 120.5(4) . .
C10 C11 H11 119.7 . .
C6 C11 H11 119.7 . .
C13 C12 C17 118.4(3) . .
C13 C12 N2 121.0(4) . .
C17 C12 N2 120.5(3) . .
C12 C13 C14 121.7(4) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 119.4(4) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C16 C15 C14 119.1(3) . .
C16 C15 C18 120.5(3) . .
C14 C15 C18 120.5(3) . .
C15 C16 C17 121.4(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C12 119.8(4) . .
C16 C17 H17 120.1 . .
C12 C17 H17 120.1 . .
C22 C18 C19 114.2(4) . .
C22 C18 C15 122.9(3) . .
C19 C18 C15 122.9(3) . .
C20 C19 C18 119.7(4) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N3 C20 C19 125.1(4) . .
N3 C20 H20 117.4 . .
C19 C20 H20 117.4 . .
N3 C21 C22 125.2(4) . .
N3 C21 H21 117.4 . .
C22 C21 H21 117.4 . .
C21 C22 C18 121.0(4) . .
C21 C22 H22 119.5 . .
C18 C22 H22 119.5 . .
C24 C23 C28 117.0(3) . .
C24 C23 N2 123.0(3) . .
C28 C23 N2 119.9(3) . .
C23 C24 C25 121.3(4) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C26 C25 C24 121.6(4) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C25 C26 C27 116.7(4) . .
C25 C26 C26 122.9(3) . 2_556
C27 C26 C26 120.4(3) . 2_556
C28 C27 C26 122.2(4) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C27 C28 C23 121.0(4) . .
C27 C28 H28 119.5 . .
C23 C28 H28 119.5 . .
N4 C29 C30 123.6(4) . .
N4 C29 H29 118.2 . .
C30 C29 H29 118.2 . .
C29 C30 C31 121.0(4) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C30 C31 C32 115.3(4) . .
C30 C31 C34 121.1(3) . .
C32 C31 C34 123.7(3) . .
C33 C32 C31 120.3(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N4 C33 C32 124.7(4) . .
N4 C33 H33 117.7 . .
C32 C33 H33 117.7 . .
C35 C34 C39 116.7(3) . .
C35 C34 C31 123.2(3) . .
C39 C34 C31 120.0(3) . .
C36 C35 C34 121.0(3) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C37 121.9(4) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C36 C37 C38 118.7(3) . .
C36 C37 N5 121.9(4) . .
C38 C37 N5 119.4(3) . .
C39 C38 C37 120.1(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C38 C39 C34 121.4(4) . .
C38 C39 H39 119.3 . .
C34 C39 H39 119.3 . .
C45 C40 C41 118.4(4) . .
C45 C40 N5 121.7(4) . .
C41 C40 N5 119.9(3) . .
C42 C41 C40 118.9(4) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
C41 C42 C43 123.2(4) . .
C41 C42 H42 118.4 . .
C43 C42 H42 118.4 . .
C42 C43 C44 116.6(4) . .
C42 C43 C46 122.1(4) . .
C44 C43 C46 121.2(4) . .
C45 C44 C43 121.0(4) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C44 C45 C40 121.7(4) . .
C44 C45 H45 119.2 . .
C40 C45 H45 119.2 . .
C47 C46 C50 114.1(4) . .
C47 C46 C43 121.4(4) . .
C50 C46 C43 123.7(4) . .
C48 C47 C46 121.9(4) . .
C48 C47 H47 119.1 . .
C46 C47 H47 119.1 . .
N6 C48 C47 122.3(5) . .
N6 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
N6 C49 C50 125.0(5) . .
N6 C49 H49 117.5 . .
C50 C49 H49 117.5 . .
C49 C50 C46 120.2(5) . .
C49 C50 H50 119.9 . .
C46 C50 H50 119.9 . .
C56 C51 C52 118.3(3) . .
C56 C51 N5 122.0(4) . .
C52 C51 N5 119.7(3) . .
C53 C52 C51 121.3(4) . .
C53 C52 H52 119.4 . .
C51 C52 H52 119.4 . .
C52 C53 C54 121.3(4) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C55 C54 C53 116.9(3) . .
C55 C54 C54 123.5(3) . 2_557
C53 C54 C54 119.6(3) . 2_557
C54 C55 C56 122.9(4) . .
C54 C55 H55 118.5 . .
C56 C55 H55 118.5 . .
C51 C56 C55 119.2(4) . .
C51 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
O1 C57 O2 121.8(3) . .
O1 C57 C58 119.8(3) . .
O2 C57 C58 118.4(3) . .
O1 C57 Cd2 59.70(16) . .
O2 C57 Cd2 62.29(17) . .
C58 C57 Cd2 174.4(3) . .
C59 C58 C63 118.5(3) . .
C59 C58 C57 122.5(3) . .
C63 C58 C57 119.0(4) . .
C60 C59 C58 122.8(4) . .
C60 C59 H59 118.6 . .
C58 C59 H59 118.6 . .
C59 C60 C61 120.7(4) . .
C59 C60 H60 119.6 . .
C61 C60 H60 119.6 . .
C60 C61 C62 116.5(3) . .
C60 C61 C61 122.2(5) . 2_656
C62 C61 C61 121.0(5) . 2_656
C63 C62 C61 121.6(4) . .
C63 C62 H62 119.2 . .
C61 C62 H62 119.2 . .
C58 C63 C62 119.9(4) . .
C58 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
O4 C64 O3 125.8(3) . .
O4 C64 C65 118.2(4) . .
O3 C64 C65 115.9(3) . .
C66 C65 C70 118.8(4) . .
C66 C65 C64 118.7(4) . .
C70 C65 C64 122.4(3) . .
C65 C66 C67 120.0(4) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C68 C67 C66 121.0(4) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C67 C68 C69 118.2(4) . .
C67 C68 C68 120.2(5) . 2
C69 C68 C68 121.4(5) . 2
C70 C69 C68 120.3(4) . .
C70 C69 H69 119.8 . .
C68 C69 H69 119.8 . .
C69 C70 C65 121.5(4) . .
C69 C70 H70 119.3 . .
C65 C70 H70 119.3 . .
O5 C71 O6 125.8(3) . .
O5 C71 C72 117.2(3) . .
O6 C71 C72 116.8(3) . .
C77 C72 C73 117.8(3) . .
C77 C72 C71 123.2(3) . .
C73 C72 C71 119.0(4) . .
C74 C73 C72 122.2(4) . .
C74 C73 H73 118.9 . .
C72 C73 H73 118.9 . .
C73 C74 C75 119.4(4) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C76 C75 C74 117.2(3) . .
C76 C75 C75 122.4(3) . 2_554
C74 C75 C75 120.4(2) . 2_554
C75 C76 C77 122.4(4) . .
C75 C76 H76 118.8 . .
C77 C76 H76 118.8 . .
C72 C77 C76 121.0(4) . .
C72 C77 H77 119.5 . .
C76 C77 H77 119.5 . .
Cd1 O7 H7A 109.0 . .
Cd1 O7 H7C 109.4 . .
H7A O7 H7C 109.5 . .
Cd1 O8 H8A 109.2 . .
Cd1 O8 H8C 109.4 . .
H8A O8 H8C 109.5 . .
C1A O10 C1A 54.9(16) . 2_756
C1A C1A O9 61.8(12) 2_756 2_756
C1A C1A O9 61.1(12) 2_756 .
O9 C1A O9 102.2(13) 2_756 .
C1A C1A O10 62.6(8) 2_756 .
O9 C1A O10 98.3(12) 2_756 .
O9 C1A O10 97.9(12) . .
C1A O9 C1A 57.2(16) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.264(2) .
Cd1 N3 2.294(3) 4
Cd1 O4 2.306(3) .
Cd1 N1 2.322(3) .
Cd1 O8 2.326(3) .
Cd1 O7 2.373(2) .
Cd2 O3 2.201(2) .
Cd2 O6 2.267(3) 1_556
Cd2 N6 2.298(3) 4_556
Cd2 N4 2.344(3) .
Cd2 O1 2.359(2) .
Cd2 O2 2.415(2) .
Cd2 C57 2.728(3) .
O1 C57 1.235(4) .
O2 C57 1.257(4) .
O3 C64 1.259(5) .
O4 C64 1.245(4) .
O5 C71 1.240(4) .
O6 C71 1.268(4) .
O6 Cd2 2.267(3) 1_554
N1 C1 1.324(5) .
N1 C5 1.325(5) .
N2 C9 1.398(5) .
N2 C12 1.405(5) .
N2 C23 1.442(4) .
N3 C21 1.305(5) .
N3 C20 1.331(5) .
N3 Cd1 2.294(3) 4_545
N4 C29 1.335(5) .
N4 C33 1.337(5) .
N5 C37 1.413(5) .
N5 C51 1.421(5) .
N5 C40 1.445(5) .
N6 C49 1.323(6) .
N6 C48 1.342(6) .
N6 Cd2 2.298(3) 4_546
C1 C2 1.348(6) .
C1 H1 0.9300 .
C2 C3 1.385(6) .
C2 H2 0.9300 .
C3 C4 1.392(6) .
C3 C6 1.499(6) .
C4 C5 1.383(6) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.377(6) .
C6 C11 1.388(5) .
C7 C8 1.379(5) .
C7 H7 0.9300 .
C8 C9 1.408(5) .
C8 H8 0.9300 .
C9 C10 1.406(5) .
C10 C11 1.377(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.363(5) .
C12 C17 1.402(5) .
C13 C14 1.388(5) .
C13 H13 0.9300 .
C14 C15 1.387(5) .
C14 H14 0.9300 .
C15 C16 1.371(5) .
C15 C18 1.510(5) .
C16 C17 1.375(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C22 1.388(6) .
C18 C19 1.394(5) .
C19 C20 1.356(6) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.346(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.377(5) .
C23 C28 1.397(5) .
C24 C25 1.395(5) .
C24 H24 0.9300 .
C25 C26 1.368(5) .
C25 H25 0.9300 .
C26 C27 1.393(5) .
C26 C26 1.461(7) 2_556
C27 C28 1.367(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.372(6) .
C29 H29 0.9300 .
C30 C31 1.383(5) .
C30 H30 0.9300 .
C31 C32 1.385(5) .
C31 C34 1.481(5) .
C32 C33 1.363(5) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.377(5) .
C34 C39 1.443(5) .
C35 C36 1.369(5) .
C35 H35 0.9300 .
C36 C37 1.381(5) .
C36 H36 0.9300 .
C37 C38 1.390(5) .
C38 C39 1.358(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.380(5) .
C40 C41 1.423(5) .
C41 C42 1.362(6) .
C41 H41 0.9300 .
C42 C43 1.389(6) .
C42 H42 0.9300 .
C43 C44 1.419(6) .
C43 C46 1.461(6) .
C44 C45 1.356(5) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.399(6) .
C46 C50 1.402(6) .
C47 C48 1.373(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C50 1.361(7) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C56 1.372(6) .
C51 C52 1.386(5) .
C52 C53 1.374(5) .
C52 H52 0.9300 .
C53 C54 1.380(6) .
C53 H53 0.9300 .
C54 C55 1.367(6) .
C54 C54 1.483(7) 2_557
C55 C56 1.400(5) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 C58 1.517(4) .
C58 C59 1.373(6) .
C58 C63 1.387(6) .
C59 C60 1.358(5) .
C59 H59 0.9300 .
C60 C61 1.407(6) .
C60 H60 0.9300 .
C61 C62 1.416(6) .
C61 C61 1.446(7) 2_656
C62 C63 1.389(5) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.508(5) .
C65 C66 1.354(6) .
C65 C70 1.389(6) .
C66 C67 1.399(6) .
C66 H66 0.9300 .
C67 C68 1.374(6) .
C67 H67 0.9300 .
C68 C69 1.389(6) .
C68 C68 1.517(8) 2
C69 C70 1.358(6) .
C69 H69 0.9300 .
C70 H70 0.9300 .
C71 C72 1.532(4) .
C72 C77 1.328(6) .
C72 C73 1.390(5) .
C73 C74 1.367(5) .
C73 H73 0.9300 .
C74 C75 1.426(5) .
C74 H74 0.9300 .
C75 C76 1.329(5) .
C75 C75 1.483(6) 2_554
C76 C77 1.411(5) .
C76 H76 0.9300 .
C77 H77 0.9300 .
O7 H7A 0.8499 .
O7 H7C 0.8501 .
O8 H8A 0.8499 .
O8 H8C 0.8495 .
O10 C1A 1.240(13) .
O10 C1A 1.240(13) 2_756
C1A C1A 1.14(4) 2_756
C1A O9 1.190(14) 2_756
C1A O9 1.198(14) .
O9 C1A 1.190(14) 2_756
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
O3 Cd2 O1 C57 20.9(6) . .
O6 Cd2 O1 C57 -174.8(3) 1_556 .
N6 Cd2 O1 C57 -85.8(3) 4_556 .
N4 Cd2 O1 C57 94.0(3) . .
O2 Cd2 O1 C57 2.7(3) . .
O3 Cd2 O2 C57 -176.5(3) . .
O6 Cd2 O2 C57 2.2(4) 1_556 .
N6 Cd2 O2 C57 89.9(3) 4_556 .
N4 Cd2 O2 C57 -91.6(3) . .
O1 Cd2 O2 C57 -2.7(3) . .
O6 Cd2 O3 C64 138.4(5) 1_556 .
N6 Cd2 O3 C64 48.8(5) 4_556 .
N4 Cd2 O3 C64 -131.5(5) . .
O1 Cd2 O3 C64 -57.7(9) . .
O2 Cd2 O3 C64 -42.3(6) . .
C57 Cd2 O3 C64 -44.5(6) . .
O5 Cd1 O4 C64 59.8(5) . .
N3 Cd1 O4 C64 161.0(5) 4 .
N1 Cd1 O4 C64 -28.4(5) . .
O8 Cd1 O4 C64 -108.0(6) . .
O7 Cd1 O4 C64 -114.0(5) . .
N3 Cd1 O5 C71 23.8(3) 4 .
O4 Cd1 O5 C71 114.3(3) . .
N1 Cd1 O5 C71 -157.5(3) . .
O8 Cd1 O5 C71 -68.2(3) . .
O7 Cd1 O5 C71 -123.6(7) . .
O5 Cd1 N1 C1 -138.4(3) . .
N3 Cd1 N1 C1 34.3(9) 4 .
O4 Cd1 N1 C1 -42.4(3) . .
O8 Cd1 N1 C1 125.8(3) . .
O7 Cd1 N1 C1 45.7(3) . .
O5 Cd1 N1 C5 38.1(4) . .
N3 Cd1 N1 C5 -149.2(7) 4 .
O4 Cd1 N1 C5 134.1(4) . .
O8 Cd1 N1 C5 -57.7(4) . .
O7 Cd1 N1 C5 -137.8(4) . .
O3 Cd2 N4 C29 150.8(3) . .
O6 Cd2 N4 C29 -105.9(3) 1_556 .
N6 Cd2 N4 C29 161(5) 4_556 .
O1 Cd2 N4 C29 -11.1(3) . .
O2 Cd2 N4 C29 43.2(3) . .
C57 Cd2 N4 C29 15.7(3) . .
O3 Cd2 N4 C33 -33.3(3) . .
O6 Cd2 N4 C33 70.0(3) 1_556 .
N6 Cd2 N4 C33 -23(5) 4_556 .
O1 Cd2 N4 C33 164.8(3) . .
O2 Cd2 N4 C33 -140.9(3) . .
C57 Cd2 N4 C33 -168.4(3) . .
C5 N1 C1 C2 1.9(7) . .
Cd1 N1 C1 C2 178.5(4) . .
N1 C1 C2 C3 -0.4(7) . .
C1 C2 C3 C4 -0.1(7) . .
C1 C2 C3 C6 -174.4(4) . .
C2 C3 C4 C5 -0.8(8) . .
C6 C3 C4 C5 173.6(5) . .
C1 N1 C5 C4 -2.9(8) . .
Cd1 N1 C5 C4 -179.6(4) . .
C3 C4 C5 N1 2.5(9) . .
C2 C3 C6 C7 21.8(7) . .
C4 C3 C6 C7 -152.2(5) . .
C2 C3 C6 C11 -157.7(4) . .
C4 C3 C6 C11 28.3(7) . .
C11 C6 C7 C8 -4.7(7) . .
C3 C6 C7 C8 175.8(4) . .
C6 C7 C8 C9 -1.0(7) . .
C12 N2 C9 C10 37.9(6) . .
C23 N2 C9 C10 -142.6(4) . .
C12 N2 C9 C8 -144.2(4) . .
C23 N2 C9 C8 35.4(6) . .
C7 C8 C9 N2 -172.1(4) . .
C7 C8 C9 C10 6.0(6) . .
N2 C9 C10 C11 172.7(4) . .
C8 C9 C10 C11 -5.4(6) . .
C9 C10 C11 C6 -0.2(7) . .
C7 C6 C11 C10 5.3(7) . .
C3 C6 C11 C10 -175.2(4) . .
C9 N2 C12 C13 47.0(6) . .
C23 N2 C12 C13 -132.6(4) . .
C9 N2 C12 C17 -134.8(4) . .
C23 N2 C12 C17 45.6(5) . .
C17 C12 C13 C14 -3.1(6) . .
N2 C12 C13 C14 175.2(4) . .
C12 C13 C14 C15 -0.8(6) . .
C13 C14 C15 C16 3.4(6) . .
C13 C14 C15 C18 -175.8(4) . .
C14 C15 C16 C17 -2.2(6) . .
C18 C15 C16 C17 177.0(4) . .
C15 C16 C17 C12 -1.7(6) . .
C13 C12 C17 C16 4.3(6) . .
N2 C12 C17 C16 -174.0(4) . .
C16 C15 C18 C22 -22.4(6) . .
C14 C15 C18 C22 156.8(4) . .
C16 C15 C18 C19 159.7(4) . .
C14 C15 C18 C19 -21.1(6) . .
C22 C18 C19 C20 2.4(7) . .
C15 C18 C19 C20 -179.5(5) . .
C21 N3 C20 C19 -1.4(8) . .
Cd1 N3 C20 C19 178.5(4) 4_545 .
C18 C19 C20 N3 -0.8(9) . .
C20 N3 C21 C22 1.9(8) . .
Cd1 N3 C21 C22 -178.0(4) 4_545 .
N3 C21 C22 C18 -0.2(9) . .
C19 C18 C22 C21 -2.0(7) . .
C15 C18 C22 C21 180.0(5) . .
C9 N2 C23 C24 29.7(6) . .
C12 N2 C23 C24 -150.7(4) . .
C9 N2 C23 C28 -151.6(4) . .
C12 N2 C23 C28 28.0(6) . .
C28 C23 C24 C25 3.5(6) . .
N2 C23 C24 C25 -177.8(4) . .
C23 C24 C25 C26 -3.7(6) . .
C24 C25 C26 C27 0.0(6) . .
C24 C25 C26 C26 179.9(4) . 2_556
C25 C26 C27 C28 4.0(6) . .
C26 C26 C27 C28 -176.0(4) 2_556 .
C26 C27 C28 C23 -4.2(7) . .
C24 C23 C28 C27 0.4(6) . .
N2 C23 C28 C27 -178.4(4) . .
C33 N4 C29 C30 -1.9(6) . .
Cd2 N4 C29 C30 174.1(3) . .
N4 C29 C30 C31 0.2(7) . .
C29 C30 C31 C32 0.6(6) . .
C29 C30 C31 C34 -178.3(4) . .
C30 C31 C32 C33 0.4(6) . .
C34 C31 C32 C33 179.3(4) . .
C29 N4 C33 C32 3.1(6) . .
Cd2 N4 C33 C32 -173.2(3) . .
C31 C32 C33 N4 -2.4(7) . .
C30 C31 C34 C35 -2.8(6) . .
C32 C31 C34 C35 178.4(4) . .
C30 C31 C34 C39 177.6(4) . .
C32 C31 C34 C39 -1.2(6) . .
C39 C34 C35 C36 -2.6(6) . .
C31 C34 C35 C36 177.8(4) . .
C34 C35 C36 C37 1.2(6) . .
C35 C36 C37 C38 1.7(6) . .
C35 C36 C37 N5 -175.7(4) . .
C51 N5 C37 C36 137.9(4) . .
C40 N5 C37 C36 -41.2(5) . .
C51 N5 C37 C38 -39.5(5) . .
C40 N5 C37 C38 141.4(4) . .
C36 C37 C38 C39 -3.0(6) . .
N5 C37 C38 C39 174.4(3) . .
C37 C38 C39 C34 1.5(6) . .
C35 C34 C39 C38 1.3(6) . .
C31 C34 C39 C38 -179.1(4) . .
C37 N5 C40 C45 -39.4(6) . .
C51 N5 C40 C45 141.5(4) . .
C37 N5 C40 C41 143.2(4) . .
C51 N5 C40 C41 -35.9(6) . .
C45 C40 C41 C42 -5.1(6) . .
N5 C40 C41 C42 172.4(4) . .
C40 C41 C42 C43 0.3(7) . .
C41 C42 C43 C44 3.6(7) . .
C41 C42 C43 C46 -173.6(4) . .
C42 C43 C44 C45 -2.8(7) . .
C46 C43 C44 C45 174.4(4) . .
C43 C44 C45 C40 -2.0(7) . .
C41 C40 C45 C44 5.9(7) . .
N5 C40 C45 C44 -171.5(4) . .
C42 C43 C46 C47 3.5(7) . .
C44 C43 C46 C47 -173.6(5) . .
C42 C43 C46 C50 172.9(5) . .
C44 C43 C46 C50 -4.1(8) . .
C50 C46 C47 C48 4.8(8) . .
C43 C46 C47 C48 175.2(5) . .
C49 N6 C48 C47 -1.6(8) . .
Cd2 N6 C48 C47 -173.4(4) 4_546 .
C46 C47 C48 N6 -1.0(9) . .
C48 N6 C49 C50 0.0(9) . .
Cd2 N6 C49 C50 171.3(5) 4_546 .
N6 C49 C50 C46 4.1(11) . .
C47 C46 C50 C49 -6.1(9) . .
C43 C46 C50 C49 -176.3(6) . .
C37 N5 C51 C56 150.3(4) . .
C40 N5 C51 C56 -30.6(6) . .
C37 N5 C51 C52 -32.4(6) . .
C40 N5 C51 C52 146.7(4) . .
C56 C51 C52 C53 -3.0(7) . .
N5 C51 C52 C53 179.6(4) . .
C51 C52 C53 C54 3.8(7) . .
C52 C53 C54 C55 -2.3(7) . .
C52 C53 C54 C54 178.5(5) . 2_557
C53 C54 C55 C56 0.0(7) . .
C54 C54 C55 C56 179.3(5) 2_557 .
C52 C51 C56 C55 0.8(6) . .
N5 C51 C56 C55 178.1(4) . .
C54 C55 C56 C51 0.7(7) . .
Cd2 O1 C57 O2 -5.0(5) . .
Cd2 O1 C57 C58 173.6(4) . .
Cd2 O2 C57 O1 4.8(5) . .
Cd2 O2 C57 C58 -173.7(4) . .
O3 Cd2 C57 O1 -170.6(3) . .
O6 Cd2 C57 O1 6.1(3) 1_556 .
N6 Cd2 C57 O1 94.7(3) 4_556 .
N4 Cd2 C57 O1 -86.3(3) . .
O2 Cd2 C57 O1 -175.2(5) . .
O3 Cd2 C57 O2 4.7(4) . .
O6 Cd2 C57 O2 -178.7(2) 1_556 .
N6 Cd2 C57 O2 -90.1(3) 4_556 .
N4 Cd2 C57 O2 89.0(3) . .
O1 Cd2 C57 O2 175.2(5) . .
O3 Cd2 C57 C58 103(3) . .
O6 Cd2 C57 C58 -80(3) 1_556 .
N6 Cd2 C57 C58 9(3) 4_556 .
N4 Cd2 C57 C58 -172(3) . .
O1 Cd2 C57 C58 -86(3) . .
O2 Cd2 C57 C58 99(3) . .
O1 C57 C58 C59 179.7(5) . .
O2 C57 C58 C59 -1.7(8) . .
Cd2 C57 C58 C59 -98(3) . .
O1 C57 C58 C63 -4.0(8) . .
O2 C57 C58 C63 174.6(5) . .
Cd2 C57 C58 C63 79(3) . .
C63 C58 C59 C60 1.3(9) . .
C57 C58 C59 C60 177.6(5) . .
C58 C59 C60 C61 0.5(10) . .
C59 C60 C61 C62 -1.7(9) . .
C59 C60 C61 C61 -175.7(4) . 2_656
C60 C61 C62 C63 1.1(10) . .
C61 C61 C62 C63 175.2(5) 2_656 .
C59 C58 C63 C62 -1.9(10) . .
C57 C58 C63 C62 -178.3(5) . .
C61 C62 C63 C58 0.7(11) . .
Cd1 O4 C64 O3 105.2(6) . .
Cd1 O4 C64 C65 -76.3(7) . .
Cd2 O3 C64 O4 18.2(9) . .
Cd2 O3 C64 C65 -160.3(4) . .
O4 C64 C65 C66 -176.8(6) . .
O3 C64 C65 C66 1.9(9) . .
O4 C64 C65 C70 1.5(9) . .
O3 C64 C65 C70 -179.9(7) . .
C70 C65 C66 C67 -0.5(12) . .
C64 C65 C66 C67 177.8(7) . .
C65 C66 C67 C68 3.8(12) . .
C66 C67 C68 C69 -4.1(12) . .
C66 C67 C68 C68 171.8(6) . 2
C67 C68 C69 C70 1.3(11) . .
C68 C68 C69 C70 -174.6(5) 2 .
C68 C69 C70 C65 1.9(11) . .
C66 C65 C70 C69 -2.3(11) . .
C64 C65 C70 C69 179.5(6) . .
Cd1 O5 C71 O6 17.3(6) . .
Cd1 O5 C71 C72 -157.4(3) . .
Cd2 O6 C71 O5 101.0(4) 1_554 .
Cd2 O6 C71 C72 -84.2(4) 1_554 .
O5 C71 C72 C77 145.6(4) . .
O6 C71 C72 C77 -29.7(5) . .
O5 C71 C72 C73 -36.3(5) . .
O6 C71 C72 C73 148.4(4) . .
C77 C72 C73 C74 0.5(6) . .
C71 C72 C73 C74 -177.7(4) . .
C72 C73 C74 C75 -3.3(6) . .
C73 C74 C75 C76 2.8(6) . .
C73 C74 C75 C75 -179.2(4) . 2_554
C74 C75 C76 C77 0.4(7) . .
C75 C75 C76 C77 -177.5(4) 2_554 .
C73 C72 C77 C76 2.8(6) . .
C71 C72 C77 C76 -179.1(4) . .
C75 C76 C77 C72 -3.3(7) . .
C1A O10 C1A O9 -52.1(10) 2_756 2_756
C1A O10 C1A O9 51.5(10) 2_756 .
O9 C1A O9 C1A 47.7(14) 2_756 2_756
O10 C1A O9 C1A -52.6(9) . 2_756
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 0.000 0.014 -0.004 2768 1046 ' '
2 0.000 0.581 0.000 351 105 ' '
3 0.500 0.514 0.539 2769 1046 ' '
4 0.500 0.081 1.000 351 105 ' '
