#------------------------------------------------------------------------------
#$Date: 2016-08-26 16:26:45 +0300 (Fri, 26 Aug 2016) $
#$Revision: 186025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/91/7119170.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_7119170
loop_
_publ_author_name
'Thirumurugan Prakasam'
'Rana A. Bilbeisi'
'Matteo Lusi'
'John-Carl Olsen'
'Carlos Platas-Iglesias'
'Ali Trabolsi'
_publ_section_title
;
 Post-synthetic modifications of cadmium-based knots and links
;
_journal_name_full               Chem.Commun.
_journal_page_first              7398
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C132 H108 Cd4 N20 O12'
_chemical_formula_weight         2615.98
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-04-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.646(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.093(5)
_cell_length_b                   34.507(6)
_cell_length_c                   24.271(6)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      4
_cell_volume                     20339(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.359
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_av_unetI/netI     0.4682
_diffrn_reflns_Laue_measured_fraction_full 0.359
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17110
_diffrn_reflns_point_group_measured_fraction_full 0.359
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         44.729
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_description       prism
_exptl_crystal_F_000             5312
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.084
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.4424
_refine_ls_R_factor_gt           0.2830
_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          0.4981
_refine_ls_wR_factor_ref         0.5455
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2273
_reflns_number_total             6612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02423h2.cif
_cod_data_source_block           Cd_SK
_cod_original_cell_volume        20338(7)
_cod_database_code               7119170
_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_min   0.587
_shelx_estimated_absorpt_t_max   0.750
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.77121(14) 0.43804(10) 0.4238(2) 0.0813(18) Uani 1 1 d . U . . .
O1A O 0.8354(14) 0.4564(10) 0.4041(19) 0.136(13) Uani 1 1 d . U . . .
Cd2 Cd 0.57574(15) 0.73953(11) 0.0488(2) 0.0914(19) Uani 1 1 d . U . . .
O2A O 0.6476(14) 0.7187(11) 0.033(2) 0.152(14) Uani 1 1 d . U . . .
C1 C 0.5369(15) 0.4448(12) 0.377(2) 0.061(12) Uani 1 1 d . U . . .
H1A H 0.5391 0.4431 0.4195 0.073 Uiso 1 1 calc R U . . .
H1B H 0.5188 0.4694 0.3517 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5934(10) 0.4391(9) 0.3942(17) 0.033(10) Uani 1 1 d G U . . .
C3 C 0.6369(14) 0.4161(8) 0.4469(16) 0.093(13) Uani 1 1 d G U . . .
H3 H 0.6328 0.4004 0.4755 0.112 Uiso 1 1 calc R U . . .
C4 C 0.6865(11) 0.4162(9) 0.4579(15) 0.170(16) Uani 1 1 d G U . . .
H4 H 0.7162 0.4005 0.4939 0.204 Uiso 1 1 calc R U . . .
N5 N 0.6925(10) 0.4392(9) 0.4161(17) 0.094(11) Uani 1 1 d G U . . .
C6 C 0.6490(14) 0.4621(7) 0.3633(15) 0.024(10) Uani 1 1 d G U . . .
C7 C 0.5995(11) 0.4621(8) 0.3524(14) 0.127(15) Uani 1 1 d G U . . .
H7 H 0.5697 0.4777 0.3163 0.153 Uiso 1 1 calc R U . . .
C8 C 0.6545(17) 0.4841(11) 0.317(2) 0.039(11) Uani 1 1 d . U . . .
N9 N 0.7068(14) 0.4797(10) 0.3307(19) 0.075(11) Uani 1 1 d . U . . .
C10 C 0.7135(18) 0.4986(12) 0.283(2) 0.062(12) Uani 1 1 d . U . . .
H10 H 0.7462 0.4944 0.2888 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6738(18) 0.5224(12) 0.231(2) 0.060(12) Uani 1 1 d . U . . .
H11 H 0.6806 0.5354 0.2025 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6280(16) 0.5278(11) 0.218(2) 0.027(10) Uani 1 1 d . U . . .
C13 C 0.6174(16) 0.5099(11) 0.266(2) 0.051(11) Uani 1 1 d . U . . .
H13 H 0.5853 0.5165 0.2606 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5846(14) 0.5555(10) 0.167(2) 0.034(11) Uani 1 1 d . U . . .
H14A H 0.5500 0.5419 0.1298 0.040 Uiso 1 1 calc R U . . .
H14B H 0.5771 0.5744 0.1910 0.040 Uiso 1 1 calc R U . . .
O15 O 0.6086(11) 0.5735(8) 0.1399(16) 0.080(9) Uani 1 1 d . U . . .
C16 C 0.5728(14) 0.5971(8) 0.0855(14) 0.070(12) Uani 1 1 d G U . . .
C17 C 0.5995(9) 0.6156(9) 0.0636(16) 0.073(12) Uani 1 1 d G U . . .
H17 H 0.6370 0.6098 0.0858 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5715(14) 0.6425(8) 0.0092(17) 0.072(12) Uani 1 1 d G U . . .
H18 H 0.5897 0.6552 -0.0058 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5167(14) 0.6510(8) -0.0233(14) 0.085(13) Uani 1 1 d G U . . .
C20 C 0.4900(9) 0.6325(10) -0.0014(18) 0.120(14) Uani 1 1 d G U . . .
H20 H 0.4525 0.6383 -0.0236 0.144 Uiso 1 1 calc R U . . .
C21 C 0.5180(15) 0.6056(9) 0.0530(19) 0.124(14) Uani 1 1 d G U . . .
H21 H 0.4998 0.5929 0.0680 0.149 Uiso 1 1 calc R U . . .
C22 C 0.477(2) 0.6765(17) -0.096(3) 0.158(16) Uani 1 1 d . U . . .
H22A H 0.4822 0.6689 -0.1308 0.190 Uiso 1 1 calc R U . . .
H22B H 0.4379 0.6741 -0.1171 0.190 Uiso 1 1 calc R U . . .
N23 N 0.4993(18) 0.7179(15) -0.067(3) 0.134(13) Uani 1 1 d . U . . .
C24 C 0.478(2) 0.7395(16) -0.122(3) 0.125(15) Uani 1 1 d . U . . .
H24 H 0.4523 0.7300 -0.1693 0.150 Uiso 1 1 calc R U . . .
C25 C 0.4988(15) 0.7830(9) -0.105(3) 0.132(15) Uani 1 1 d G U . . .
N26 N 0.5405(15) 0.7912(11) -0.034(2) 0.094(11) Uani 1 1 d G U . . .
C27 C 0.5615(12) 0.8285(14) -0.0132(17) 0.151(16) Uani 1 1 d G U . . .
C28 C 0.5409(18) 0.8577(9) -0.063(3) 0.143(15) Uani 1 1 d G U . . .
H28 H 0.5552 0.8833 -0.0492 0.172 Uiso 1 1 calc R U . . .
C29 C 0.4992(19) 0.8496(13) -0.134(2) 0.309(19) Uani 1 1 d G U . . .
H29 H 0.4851 0.8695 -0.1685 0.371 Uiso 1 1 calc R U . . .
C30 C 0.4782(13) 0.8122(16) -0.1549(15) 0.184(16) Uani 1 1 d G U . . .
H30 H 0.4498 0.8066 -0.2034 0.221 Uiso 1 1 calc R U . . .
C31 C 0.6005(17) 0.8342(15) 0.061(3) 0.088(13) Uani 1 1 d . U . . .
H31 H 0.6132 0.8598 0.0783 0.106 Uiso 1 1 calc R U . . .
N32 N 0.6195(15) 0.8059(11) 0.106(2) 0.081(11) Uani 1 1 d . U . . .
C33 C 0.660(2) 0.8086(18) 0.183(3) 0.160(16) Uani 1 1 d . U . . .
H33A H 0.6746 0.8354 0.1956 0.192 Uiso 1 1 calc R U . . .
H33B H 0.6912 0.7911 0.1991 0.192 Uiso 1 1 calc R U . . .
C34 C 0.6368(16) 0.7978(11) 0.2234(19) 0.129(15) Uani 1 1 d G U . . .
C35 C 0.5883(16) 0.8146(9) 0.2037(16) 0.157(16) Uani 1 1 d G U . . .
H35 H 0.5701 0.8337 0.1676 0.188 Uiso 1 1 calc R U . . .
C36 C 0.5666(11) 0.8035(10) 0.237(2) 0.117(14) Uani 1 1 d G U . . .
H36 H 0.5335 0.8150 0.2234 0.141 Uiso 1 1 calc R U . . .
C37 C 0.5933(14) 0.7756(10) 0.2898(19) 0.102(14) Uani 1 1 d G U . . .
C38 C 0.6417(13) 0.7588(8) 0.3095(15) 0.068(12) Uani 1 1 d G U . . .
H38 H 0.6599 0.7397 0.3456 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6634(10) 0.7699(10) 0.2763(19) 0.094(13) Uani 1 1 d G U . . .
H39 H 0.6965 0.7584 0.2898 0.112 Uiso 1 1 calc R U . . .
O40 O 0.5705(14) 0.7690(11) 0.321(2) 0.138(12) Uani 1 1 d . U . . .
C41 C 0.410(2) 0.7384(16) 0.128(3) 0.124(15) Uani 1 1 d . U . . .
H41A H 0.3721 0.7447 0.0843 0.149 Uiso 1 1 calc R U . . .
H41B H 0.4079 0.7137 0.1470 0.149 Uiso 1 1 calc R U . . .
C42 C 0.4487(13) 0.7345(10) 0.1104(18) 0.071(12) Uani 1 1 d G U . . .
C43 C 0.4317(10) 0.7578(9) 0.0533(18) 0.156(16) Uani 1 1 d G U . . .
H43 H 0.3983 0.7720 0.0293 0.188 Uiso 1 1 calc R U . . .
C44 C 0.4635(15) 0.7603(8) 0.0312(14) 0.116(14) Uani 1 1 d G U . . .
H44 H 0.4518 0.7762 -0.0078 0.140 Uiso 1 1 calc R U . . .
N45 N 0.5123(13) 0.7394(9) 0.0663(18) 0.086(11) Uani 1 1 d G U . . .
C46 C 0.5293(9) 0.7161(8) 0.1234(17) 0.079(13) Uani 1 1 d G U . . .
C47 C 0.4975(14) 0.7136(8) 0.1454(14) 0.081(13) Uani 1 1 d G U . . .
H47 H 0.5092 0.6977 0.1845 0.097 Uiso 1 1 calc R U . . .
C48 C 0.5746(8) 0.6915(8) 0.1625(15) 0.063(12) Uani 1 1 d G U . . .
N49 N 0.6062(12) 0.6986(7) 0.1412(12) 0.052(10) Uani 1 1 d G U . . .
C50 C 0.6580(12) 0.6819(9) 0.1774(17) 0.159(16) Uani 1 1 d G U . . .
H50 H 0.6796 0.6868 0.1628 0.191 Uiso 1 1 calc R U . . .
C51 C 0.6782(9) 0.6580(9) 0.2351(17) 0.143(15) Uani 1 1 d G U . . .
H51 H 0.7137 0.6466 0.2599 0.171 Uiso 1 1 calc R U . . .
C52 C 0.6466(14) 0.6509(8) 0.2564(13) 0.085(13) Uani 1 1 d G U . . .
C53 C 0.5948(13) 0.6676(9) 0.2202(17) 0.076(13) Uani 1 1 d G U . . .
H53 H 0.5732 0.6627 0.2348 0.091 Uiso 1 1 calc R U . . .
C54 C 0.6632(17) 0.6230(13) 0.318(2) 0.090(13) Uani 1 1 d . U . . .
H54A H 0.6358 0.6019 0.3001 0.107 Uiso 1 1 calc R U . . .
H54B H 0.6667 0.6372 0.3556 0.107 Uiso 1 1 calc R U . . .
O55 O 0.7208(12) 0.6063(9) 0.3442(17) 0.096(10) Uani 1 1 d . U . . .
C56 C 0.7396(15) 0.5807(9) 0.3948(17) 0.103(14) Uani 1 1 d G U . . .
C57 C 0.7900(16) 0.5665(10) 0.4171(19) 0.092(13) Uani 1 1 d G U . . .
H57 H 0.8043 0.5744 0.3938 0.110 Uiso 1 1 calc R U . . .
C58 C 0.8196(11) 0.5407(10) 0.473(2) 0.109(14) Uani 1 1 d G U . . .
H58 H 0.8540 0.5310 0.4885 0.131 Uiso 1 1 calc R U . . .
C59 C 0.7987(17) 0.5291(9) 0.5072(16) 0.103(14) Uani 1 1 d G U . . .
C60 C 0.7482(18) 0.5432(12) 0.485(2) 0.166(16) Uani 1 1 d G U . . .
H60 H 0.7340 0.5353 0.5082 0.199 Uiso 1 1 calc R U . . .
C61 C 0.7187(12) 0.5690(12) 0.429(2) 0.200(17) Uani 1 1 d G U . . .
H61 H 0.6842 0.5787 0.4136 0.240 Uiso 1 1 calc R U . . .
C62 C 0.839(3) 0.504(2) 0.582(4) 0.203(17) Uani 1 1 d . U . . .
H62A H 0.8780 0.5105 0.6094 0.244 Uiso 1 1 calc R U . . .
H62B H 0.8271 0.5060 0.6113 0.244 Uiso 1 1 calc R U . . .
N63 N 0.8255(19) 0.4606(16) 0.546(3) 0.145(14) Uani 1 1 d . U . . .
C64 C 0.850(2) 0.4344(10) 0.593(3) 0.117(15) Uani 1 1 d D U . . .
H64 H 0.8733 0.4412 0.6411 0.140 Uiso 1 1 calc R U . . .
C65 C 0.8430(13) 0.3921(8) 0.571(2) 0.064(12) Uani 1 1 d DG U . . .
N66 N 0.8125(11) 0.3837(10) 0.500(2) 0.087(11) Uani 1 1 d G U . . .
C67 C 0.8056(11) 0.3455(13) 0.4774(15) 0.096(13) Uani 1 1 d G U . . .
C68 C 0.8291(15) 0.3156(7) 0.527(3) 0.122(14) Uani 1 1 d G U . . .
H68 H 0.8244 0.2895 0.5116 0.147 Uiso 1 1 calc R U . . .
C69 C 0.8596(14) 0.3240(11) 0.598(2) 0.156(16) Uani 1 1 d G U . . .
H69 H 0.8757 0.3036 0.6317 0.187 Uiso 1 1 calc R U . . .
C70 C 0.8666(12) 0.3623(14) 0.6202(14) 0.203(17) Uani 1 1 d G U . . .
H70 H 0.8874 0.3680 0.6690 0.243 Uiso 1 1 calc R U . . .
C71 C 0.7693(15) 0.3489(13) 0.398(2) 0.058(12) Uani 1 1 d . U . . .
H71 H 0.7607 0.3253 0.3725 0.070 Uiso 1 1 calc R U . . .
N72 N 0.7498(16) 0.3783(12) 0.362(2) 0.093(12) Uani 1 1 d . U . . .
C73 C 0.713(2) 0.3672(16) 0.287(3) 0.139(15) Uani 1 1 d . U . . .
H73A H 0.7139 0.3388 0.2817 0.167 Uiso 1 1 calc R U . . .
H73B H 0.7250 0.3800 0.2617 0.167 Uiso 1 1 calc R U . . .
C74 C 0.6515(9) 0.3810(9) 0.2535(18) 0.082(13) Uani 1 1 d G U . . .
C75 C 0.6281(15) 0.3642(8) 0.2812(15) 0.126(14) Uani 1 1 d G U . . .
H75 H 0.6484 0.3459 0.3184 0.151 Uiso 1 1 calc R U . . .
C76 C 0.5749(16) 0.3742(10) 0.2544(19) 0.194(17) Uani 1 1 d G U . . .
H76 H 0.5589 0.3628 0.2733 0.233 Uiso 1 1 calc R U . . .
C77 C 0.5452(10) 0.4010(10) 0.1999(18) 0.079(13) Uani 1 1 d G U . . .
C78 C 0.5686(13) 0.4178(8) 0.1722(14) 0.070(12) Uani 1 1 d G U . . .
H78 H 0.5483 0.4362 0.1349 0.084 Uiso 1 1 calc R U . . .
C79 C 0.6218(13) 0.4079(9) 0.1990(17) 0.080(13) Uani 1 1 d G U . . .
H79 H 0.6378 0.4193 0.1801 0.096 Uiso 1 1 calc R U . . .
O80 O 0.4895(11) 0.4102(8) 0.1692(15) 0.079(9) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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'
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
N5 Cd1 N9 72.0(13) . .
N5 Cd1 N66 96.3(11) . .
N9 Cd1 N66 162.7(12) . .
N5 Cd1 N72 95.5(11) . .
N9 Cd1 N72 100.9(14) . .
N66 Cd1 N72 66.8(15) . .
N5 Cd1 N63 89.2(12) . .
N9 Cd1 N63 119.9(15) . .
N66 Cd1 N63 71.4(16) . .
N72 Cd1 N63 138.3(17) . .
N5 Cd1 O1A 159.4(12) . .
N9 Cd1 O1A 87.8(13) . .
N66 Cd1 O1A 104.4(10) . .
N72 Cd1 O1A 92.5(12) . .
N63 Cd1 O1A 97.3(14) . .
N45 Cd2 N49 72.1(12) . .
N45 Cd2 N26 99.4(12) . .
N49 Cd2 N26 167.7(11) . .
N45 Cd2 N23 83.0(13) . .
N49 Cd2 N23 117.1(14) . .
N26 Cd2 N23 69.4(17) . .
N45 Cd2 N32 97.3(10) . .
N49 Cd2 N32 105.1(12) . .
N26 Cd2 N32 66.5(15) . .
N23 Cd2 N32 135.3(16) . .
N45 Cd2 O2A 163.7(12) . .
N49 Cd2 O2A 96.0(12) . .
N26 Cd2 O2A 94.0(10) . .
N23 Cd2 O2A 93.3(13) . .
N32 Cd2 O2A 96.5(11) . .
O80 C1 C2 96(3) 2_655 .
C3 C2 C7 120.0 . .
C3 C2 C1 128(3) . .
C7 C2 C1 112(3) . .
C2 C3 C4 120.0 . .
N5 C4 C3 120.0 . .
C4 N5 C6 120.0 . .
C4 N5 Cd1 123(2) . .
C6 N5 Cd1 117(2) . .
C7 C6 N5 120.0 . .
C7 C6 C8 120(3) . .
N5 C6 C8 120(3) . .
C6 C7 C2 120.0 . .
C13 C8 N9 118(4) . .
C13 C8 C6 127(4) . .
N9 C8 C6 115(4) . .
C10 N9 C8 118(4) . .
C10 N9 Cd1 125(3) . .
C8 N9 Cd1 117(3) . .
C11 C10 N9 121(4) . .
C12 C11 C10 123(5) . .
C11 C12 C14 127(4) . .
C11 C12 C13 120(4) . .
C14 C12 C13 112(3) . .
C8 C13 C12 119(4) . .
O15 C14 C12 102(3) . .
C16 O15 C14 112(3) . .
O15 C16 C17 109(3) . .
O15 C16 C21 131(3) . .
C17 C16 C21 120.0 . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 C22 124(3) . .
C20 C19 C22 116(3) . .
C21 C20 C19 120.0 . .
C20 C21 C16 120.0 . .
N23 C22 C19 101(4) . .
C24 N23 C22 106(5) . .
C24 N23 Cd2 122(4) . .
C22 N23 Cd2 131(4) . .
N23 C24 C25 114(6) . .
N26 C25 C30 120.0 . .
N26 C25 C24 116(4) . .
C30 C25 C24 124(4) . .
C25 N26 C27 120.0 . .
C25 N26 Cd2 118(3) . .
C27 N26 Cd2 122(3) . .
C28 C27 N26 120.0 . .
C28 C27 C31 125(5) . .
N26 C27 C31 115(5) . .
C27 C28 C29 120.0 . .
C28 C29 C30 120.0 . .
C29 C30 C25 120.0 . .
N32 C31 C27 123(5) . .
C31 N32 C33 127(5) . .
C31 N32 Cd2 114(3) . .
C33 N32 Cd2 119(4) . .
N32 C33 C34 114(4) . .
C35 C34 C39 120.0 . .
C35 C34 C33 120(4) . .
C39 C34 C33 120(4) . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
O40 C37 C38 125(4) . .
O40 C37 C36 115(4) . .
C38 C37 C36 120.0 . .
C37 C38 C39 120.0 . .
C38 C39 C34 120.0 . .
C37 O40 C41 121(4) . 2_655
O40 C41 C42 108(4) 2_655 .
C43 C42 C47 120.0 . .
C43 C42 C41 111(4) . .
C47 C42 C41 129(4) . .
C42 C43 C44 120.0 . .
N45 C44 C43 120.0 . .
C44 N45 C46 120.0 . .
C44 N45 Cd2 129(2) . .
C46 N45 Cd2 111(2) . .
C47 C46 N45 120.0 . .
C47 C46 C48 111(3) . .
N45 C46 C48 129(3) . .
C46 C47 C42 120.0 . .
N49 C48 C53 120.0 . .
N49 C48 C46 107(3) . .
C53 C48 C46 133(3) . .
C48 N49 C50 120.0 . .
C48 N49 Cd2 121.1(19) . .
C50 N49 Cd2 118.8(19) . .
N49 C50 C51 120.0 . .
C52 C51 C50 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C54 125(3) . .
C53 C52 C54 115(3) . .
C52 C53 C48 120.0 . .
C52 C54 O55 103(3) . .
C56 O55 C54 111(3) . .
O55 C56 C57 109(4) . .
O55 C56 C61 130(4) . .
C57 C56 C61 120.0 . .
C56 C57 C58 120.0 . .
C59 C58 C57 120.0 . .
C58 C59 C60 120.0 . .
C58 C59 C62 119(4) . .
C60 C59 C62 120(4) . .
C61 C60 C59 120.0 . .
C60 C61 C56 120.0 . .
N63 C62 C59 98(5) . .
C64 N63 C62 111(5) . .
C64 N63 Cd1 115(4) . .
C62 N63 Cd1 133(4) . .
N63 C64 C65 120(5) . .
N66 C65 C70 120.0 . .
N66 C65 C64 118(4) . .
C70 C65 C64 122(4) . .
C67 N66 C65 120.0 . .
C67 N66 Cd1 125(3) . .
C65 N66 Cd1 115(3) . .
N66 C67 C68 120.0 . .
N66 C67 C71 103(4) . .
C68 C67 C71 137(4) . .
C67 C68 C69 120.0 . .
C70 C69 C68 120.0 . .
C69 C70 C65 120.0 . .
N72 C71 C67 128(5) . .
C71 N72 C73 109(4) . .
C71 N72 Cd1 117(4) . .
C73 N72 Cd1 134(4) . .
N72 C73 C74 107(4) . .
C75 C74 C79 120.0 . .
C75 C74 C73 117(3) . .
C79 C74 C73 123(3) . .
C74 C75 C76 120.0 . .
C77 C76 C75 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 O80 119(3) . .
C76 C77 O80 121(3) . .
C77 C78 C79 120.0 . .
C78 C79 C74 120.0 . .
C77 O80 C1 119(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.33(2) .
Cd1 N9 2.35(4) .
Cd1 N66 2.37(2) .
Cd1 N72 2.38(4) .
Cd1 N63 2.45(5) .
Cd1 O1A 2.41(3) .
Cd2 N45 2.26(2) .
Cd2 N49 2.29(2) .
Cd2 N26 2.38(3) .
Cd2 N23 2.40(5) .
Cd2 N32 2.58(4) .
Cd2 O2A 2.59(3) .
C1 O80 1.49(4) 2_655
C1 C2 1.55(4) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 N5 1.3900 .
N5 C6 1.3900 .
C6 C7 1.3900 .
C6 C8 1.46(4) .
C8 C13 1.37(4) .
C8 N9 1.45(4) .
N9 C10 1.45(4) .
C10 C11 1.36(5) .
C11 C12 1.27(4) .
C12 C14 1.47(4) .
C12 C13 1.53(4) .
C14 O15 1.42(4) .
O15 C16 1.34(3) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C19 C22 1.64(6) .
C20 C21 1.3900 .
C22 N23 1.55(6) .
N23 C24 1.30(6) .
C24 C25 1.58(5) .
C25 N26 1.3900 .
C25 C30 1.3900 .
N26 C27 1.3900 .
C27 C28 1.3900 .
C27 C31 1.42(5) .
C28 C29 1.3900 .
C29 C30 1.3900 .
C31 N32 1.31(5) .
N32 C33 1.46(6) .
C33 C34 1.59(6) .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 O40 1.35(4) .
C37 C38 1.3900 .
C38 C39 1.3900 .
O40 C41 1.44(5) 2_655
C41 O40 1.44(5) 2_655
C41 C42 1.52(5) .
C42 C43 1.3900 .
C42 C47 1.3900 .
C43 C44 1.3900 .
C44 N45 1.3900 .
N45 C46 1.3900 .
C46 C47 1.3900 .
C46 C48 1.39(3) .
C48 N49 1.3900 .
C48 C53 1.3900 .
N49 C50 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C52 C54 1.56(4) .
C54 O55 1.59(4) .
O55 C56 1.32(4) .
C56 C57 1.3900 .
C56 C61 1.3900 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C59 C62 1.67(7) .
C60 C61 1.3900 .
C62 N63 1.63(7) .
N63 C64 1.26(6) .
C64 C65 1.52(2) .
C65 N66 1.3900 .
C65 C70 1.3900 .
N66 C67 1.3900 .
C67 C68 1.3900 .
C67 C71 1.52(5) .
C68 C69 1.3900 .
C69 C70 1.3900 .
C71 N72 1.22(4) .
N72 C73 1.48(5) .
C73 C74 1.62(5) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C77 O80 1.43(3) .
C78 C79 1.3900 .
O80 C1 1.49(4) 2_655
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 -0.008 -0.001 -0.002 10536 8230 ' '
