#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205690.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_7205690
loop_
_publ_author_name
'Su, Shengqun'
'Qin, Chao'
'Guo, Zhiyong'
'Guo, Huadong'
'Song, Shuyan'
'Deng, Ruiping'
'Cao, Feng'
'Wang, Song'
'Li, Guanghua'
'Zhang, Hongjie'
_publ_section_title
;
 Five three/two-fold interpenetrating architectures from self-assembly
 of fluorene-2,7-dicarboxylic acid derivatives and d10 metals
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2935
_journal_paper_doi               10.1039/c0ce00662a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C61 H53 Cd2 N9 O10'
_chemical_formula_sum            'C61 H53 Cd2 N9 O10'
_chemical_formula_weight         1296.92
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.7140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9388(11)
_cell_length_b                   28.520(2)
_cell_length_c                   16.1837(11)
_cell_measurement_reflns_used    12469
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.43
_cell_volume                     7081.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35610
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1289P)²+55.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.3021
_reflns_number_gt                6286
_reflns_number_total             12469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00662a.txt
_cod_data_source_block           m5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205690
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.38001(6) 0.03381(3) 0.86392(5) 0.0301(3) Uani 1 1 d . . .
Cd2 Cd 0.33799(5) -0.03398(3) 0.64984(5) 0.0280(3) Uani 1 1 d . . .
C1 C 0.3177(8) 0.1329(4) 0.5423(7) 0.031(3) Uani 1 1 d . . .
H1A H 0.3104 0.1130 0.4938 0.038 Uiso 1 1 calc R . .
C2 C 0.3222(8) 0.1139(4) 0.6239(7) 0.029(3) Uani 1 1 d . . .
C3 C 0.3315(8) 0.1431(4) 0.6925(8) 0.037(3) Uani 1 1 d . . .
H3A H 0.3328 0.1298 0.7467 0.044 Uiso 1 1 calc R . .
C4 C 0.3391(9) 0.1909(4) 0.6869(7) 0.038(3) Uani 1 1 d . . .
H4A H 0.3450 0.2104 0.7357 0.046 Uiso 1 1 calc R . .
C5 C 0.3613(9) 0.2992(4) 0.6314(8) 0.040(3) Uani 1 1 d . . .
H5A H 0.3650 0.2987 0.6910 0.048 Uiso 1 1 calc R . .
C6 C 0.3702(9) 0.3407(4) 0.5905(7) 0.040(3) Uani 1 1 d . . .
H6A H 0.3823 0.3687 0.6234 0.048 Uiso 1 1 calc R . .
C7 C 0.3621(8) 0.3430(4) 0.5018(7) 0.034(3) Uani 1 1 d . . .
C8 C 0.3468(9) 0.3009(4) 0.4533(8) 0.038(3) Uani 1 1 d . . .
H8A H 0.3421 0.3015 0.3935 0.045 Uiso 1 1 calc R . .
C9 C 0.3385(9) 0.2589(4) 0.4940(7) 0.034(3) Uani 1 1 d . . .
C10 C 0.3466(9) 0.2582(4) 0.5829(7) 0.034(3) Uani 1 1 d . . .
C11 C 0.3379(8) 0.2095(4) 0.6081(7) 0.034(3) Uani 1 1 d . . .
C12 C 0.3240(8) 0.1809(3) 0.5342(7) 0.029(3) Uani 1 1 d . . .
C13 C 0.3237(8) 0.2099(4) 0.4555(7) 0.033(3) Uani 1 1 d . . .
C14 C 0.3963(11) 0.1951(4) 0.4172(9) 0.058(4) Uani 1 1 d . . .
H14A H 0.4523 0.1972 0.4610 0.087 Uiso 1 1 calc R . .
H14B H 0.3970 0.2157 0.3691 0.087 Uiso 1 1 calc R . .
H14C H 0.3865 0.1626 0.3967 0.087 Uiso 1 1 calc R . .
C15 C 0.2375(10) 0.2059(5) 0.3869(8) 0.057(4) Uani 1 1 d . . .
H15A H 0.1898 0.2151 0.4112 0.086 Uiso 1 1 calc R . .
H15B H 0.2287 0.1735 0.3665 0.086 Uiso 1 1 calc R . .
H15C H 0.2381 0.2267 0.3388 0.086 Uiso 1 1 calc R . .
C16 C 0.3193(8) 0.0613(4) 0.6344(8) 0.030(3) Uani 1 1 d . . .
C17 C 0.3722(8) 0.3882(3) 0.4592(8) 0.031(3) Uani 1 1 d . . .
C18 C 0.3903(8) -0.1332(4) 0.9674(7) 0.031(3) Uani 1 1 d . . .
H18A H 0.3881 -0.1131 1.0136 0.037 Uiso 1 1 calc R . .
C19 C 0.3988(8) -0.1148(4) 0.8890(8) 0.034(3) Uani 1 1 d . . .
C20 C 0.4055(8) -0.1449(4) 0.8227(7) 0.033(3) Uani 1 1 d . . .
H20A H 0.4114 -0.1319 0.7705 0.040 Uiso 1 1 calc R . .
C21 C 0.4038(9) -0.1930(4) 0.8316(7) 0.036(3) Uani 1 1 d . . .
H21A H 0.4096 -0.2133 0.7869 0.043 Uiso 1 1 calc R . .
C22 C 0.3813(10) -0.3013(4) 0.8899(8) 0.047(4) Uani 1 1 d . . .
H22A H 0.3900 -0.3015 0.8341 0.056 Uiso 1 1 calc R . .
C23 C 0.3677(9) -0.3425(4) 0.9288(8) 0.041(3) Uani 1 1 d . . .
H23A H 0.3664 -0.3714 0.8994 0.049 Uiso 1 1 calc R . .
C24 C 0.3560(9) -0.3420(4) 1.0106(7) 0.038(3) Uani 1 1 d . . .
C25 C 0.3565(8) -0.3003(4) 1.0548(7) 0.031(3) Uani 1 1 d . . .
H25A H 0.3481 -0.3001 1.1107 0.037 Uiso 1 1 calc R . .
C26 C 0.3695(9) -0.2586(4) 1.0152(8) 0.036(3) Uani 1 1 d . . .
C27 C 0.3820(9) -0.2595(4) 0.9341(8) 0.040(3) Uani 1 1 d . . .
C28 C 0.3932(9) -0.2108(4) 0.9091(7) 0.039(3) Uani 1 1 d . . .
C29 C 0.3855(8) -0.1813(4) 0.9745(7) 0.032(3) Uani 1 1 d . . .
C30 C 0.3717(9) -0.2096(4) 1.0487(8) 0.039(3) Uani 1 1 d . . .
C31 C 0.4501(9) -0.2040(4) 1.1292(7) 0.045(4) Uani 1 1 d . . .
H31A H 0.5040 -0.2127 1.1149 0.068 Uiso 1 1 calc R . .
H31B H 0.4419 -0.2244 1.1751 0.068 Uiso 1 1 calc R . .
H31C H 0.4539 -0.1713 1.1485 0.068 Uiso 1 1 calc R . .
C32 C 0.2894(9) -0.1957(4) 1.0726(9) 0.050(4) Uani 1 1 d . . .
H32A H 0.2391 -0.1989 1.0223 0.075 Uiso 1 1 calc R . .
H32B H 0.2942 -0.1630 1.0922 0.075 Uiso 1 1 calc R . .
H32C H 0.2817 -0.2161 1.1187 0.075 Uiso 1 1 calc R . .
C33 C 0.3991(7) -0.0624(4) 0.8754(8) 0.028(3) Uani 1 1 d . . .
C34 C 0.3410(8) -0.3881(4) 1.0530(8) 0.034(3) Uani 1 1 d . . .
C35 C 0.1277(9) -0.0196(5) 0.6102(10) 0.051(4) Uani 1 1 d . . .
H35A H 0.1378 0.0038 0.5724 0.061 Uiso 1 1 calc R . .
C36 C 0.0463(10) -0.0257(6) 0.6154(11) 0.065(5) Uani 1 1 d . . .
H36A H 0.0005 -0.0067 0.5822 0.078 Uiso 1 1 calc R . .
C37 C 0.0294(10) -0.0585(5) 0.6675(11) 0.058(4) Uani 1 1 d . . .
C38 C 0.0955(10) -0.0832(5) 0.7170(11) 0.070(5) Uani 1 1 d . . .
H38A H 0.0858 -0.1049 0.7580 0.083 Uiso 1 1 calc R . .
C39 C 0.1795(10) -0.0762(5) 0.7071(12) 0.071(5) Uani 1 1 d . . .
H39A H 0.2259 -0.0952 0.7394 0.086 Uiso 1 1 calc R . .
C40 C -0.0603(11) -0.0664(6) 0.6786(11) 0.065(4) Uani 1 1 d . . .
H40A H -0.0694 -0.0898 0.7169 0.077 Uiso 1 1 calc R . .
C41 C -0.2596(9) -0.0240(5) 0.6247(8) 0.043(3) Uani 1 1 d . . .
H41A H -0.2457 0.0010 0.5917 0.052 Uiso 1 1 calc R . .
C42 C -0.3458(9) -0.0268(4) 0.6359(8) 0.039(3) Uani 1 1 d . . .
C43 C -0.3734(9) -0.0625(5) 0.6827(9) 0.049(4) Uani 1 1 d . . .
H43A H -0.3343 -0.0868 0.7085 0.059 Uiso 1 1 calc R . .
C44 C -0.4580(8) -0.0621(4) 0.6912(9) 0.045(3) Uani 1 1 d . . .
H44A H -0.4757 -0.0863 0.7231 0.054 Uiso 1 1 calc R . .
C45 C -0.4882(9) 0.0054(4) 0.6121(8) 0.044(3) Uani 1 1 d . . .
H45A H -0.5279 0.0297 0.5875 0.052 Uiso 1 1 calc R . .
C46 C -0.4058(9) 0.0067(5) 0.6016(9) 0.050(4) Uani 1 1 d . . .
H46A H -0.3903 0.0315 0.5695 0.060 Uiso 1 1 calc R . .
C47 C 0.5784(9) 0.0103(4) 0.8771(7) 0.037(3) Uani 1 1 d . . .
H47A H 0.5638 -0.0155 0.9078 0.045 Uiso 1 1 calc R . .
C48 C 0.6633(8) 0.0133(4) 0.8686(8) 0.038(3) Uani 1 1 d . . .
H48A H 0.7055 -0.0099 0.8931 0.045 Uiso 1 1 calc R . .
C49 C 0.6841(8) 0.0502(4) 0.8244(8) 0.036(3) Uani 1 1 d . . .
C50 C 0.6206(9) 0.0826(4) 0.7896(8) 0.046(4) Uani 1 1 d . . .
H50A H 0.6334 0.1085 0.7582 0.056 Uiso 1 1 calc R . .
C51 C 0.5383(8) 0.0775(4) 0.8005(8) 0.035(3) Uani 1 1 d . . .
H51A H 0.4948 0.1001 0.7763 0.042 Uiso 1 1 calc R . .
C52 C 0.7711(9) 0.0557(5) 0.8131(9) 0.050(4) Uani 1 1 d . . .
H52A H 0.7827 0.0806 0.7787 0.060 Uiso 1 1 calc R . .
C53 C 0.9745(9) 0.0089(6) 0.8741(11) 0.060(4) Uani 1 1 d . . .
H53A H 0.9629 -0.0144 0.9113 0.072 Uiso 1 1 calc R . .
C54 C 1.0611(10) 0.0142(5) 0.8637(9) 0.052(4) Uani 1 1 d . . .
C55 C 1.1252(10) -0.0130(5) 0.9149(10) 0.061(4) Uani 1 1 d . . .
H55A H 1.1122 -0.0351 0.9536 0.074 Uiso 1 1 calc R . .
C56 C 1.2116(8) -0.0070(5) 0.9086(9) 0.046(3) Uani 1 1 d . . .
H56A H 1.2565 -0.0248 0.9462 0.055 Uiso 1 1 calc R . .
C57 C 1.1707(10) 0.0456(5) 0.8025(10) 0.056(4) Uani 1 1 d . . .
H57A H 1.1847 0.0652 0.7607 0.068 Uiso 1 1 calc R . .
C58 C 1.0828(10) 0.0442(6) 0.8057(10) 0.062(4) Uani 1 1 d . . .
H58A H 1.0398 0.0635 0.7689 0.074 Uiso 1 1 calc R . .
N1 N 0.1963(7) -0.0446(3) 0.6552(7) 0.037(3) Uani 1 1 d . . .
N2 N -0.1228(9) -0.0420(5) 0.6373(9) 0.067(4) Uani 1 1 d . . .
N3 N -0.2030(8) -0.0534(5) 0.6571(8) 0.056(3) Uani 1 1 d . . .
N4 N -0.5148(6) -0.0288(3) 0.6561(6) 0.033(2) Uani 1 1 d . . .
N5 N 0.5182(7) 0.0414(3) 0.8445(6) 0.033(2) Uani 1 1 d . . .
N6 N 0.8320(8) 0.0272(5) 0.8493(9) 0.066(4) Uani 1 1 d . . .
N7 N 0.9113(9) 0.0369(5) 0.8314(9) 0.069(4) Uani 1 1 d . . .
N8 N 1.2338(7) 0.0216(3) 0.8538(7) 0.040(3) Uani 1 1 d . . .
O1 O 0.3098(6) 0.0358(2) 0.5706(5) 0.037(2) Uani 1 1 d . . .
O2 O 0.3307(5) 0.0451(2) 0.7088(5) 0.0333(19) Uani 1 1 d . . .
O3 O 0.3742(7) 0.3870(3) 0.3836(5) 0.049(2) Uani 1 1 d . . .
O4 O 0.3748(6) 0.4251(3) 0.5014(5) 0.045(2) Uani 1 1 d . . .
O5 O 0.4072(6) -0.0364(2) 0.9387(5) 0.036(2) Uani 1 1 d . . .
O6 O 0.3874(5) -0.0469(2) 0.7998(5) 0.035(2) Uani 1 1 d . . .
O7 O 0.3271(6) -0.4252(3) 1.0107(5) 0.040(2) Uani 1 1 d . . .
O8 O 0.3454(6) -0.3861(3) 1.1319(5) 0.041(2) Uani 1 1 d . . .
C59 C 0.101(3) 0.2272(13) 0.588(2) 0.086(11) Uiso 0.50 1 d P . .
C60 C 0.108(2) 0.1806(12) 0.715(2) 0.076(10) Uiso 0.50 1 d P . .
C61 C 0.100(2) 0.1456(11) 0.5876(19) 0.058(8) Uiso 0.50 1 d P . .
N9 N 0.1045(15) 0.1808(8) 0.6300(14) 0.052(6) Uiso 0.50 1 d P . .
O9 O 0.0995(13) 0.1037(7) 0.6175(12) 0.064(6) Uiso 0.50 1 d P . .
C62 C 0.178(2) -0.2267(12) 0.705(2) 0.074(10) Uiso 0.50 1 d P . .
C63 C 0.157(2) -0.1952(11) 0.8317(19) 0.059(8) Uiso 0.50 1 d P . .
C64 C 0.030(3) -0.2050(13) 0.718(2) 0.082(11) Uiso 0.50 1 d P . .
N10 N 0.1147(16) -0.2090(8) 0.7451(15) 0.056(6) Uiso 0.50 1 d P . .
O10 O 0.001(2) -0.2149(12) 0.641(2) 0.134(11) Uiso 0.50 1 d P . .
O1W O 0.1247(17) -0.3596(9) 0.9085(16) 0.033(6) Uiso 0.30 1 d P . .
O2W O -0.0053(19) -0.1163(10) 0.8912(18) 0.048(8) Uiso 0.30 1 d P . .
O3W O 0.118(2) -0.4078(11) 0.895(2) 0.022(8) Uiso 0.20 1 d P . .
O4W O -0.085(3) -0.1306(14) 0.967(3) 0.042(11) Uiso 0.20 1 d P . .
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
_geom_angle_publ_flag
O3 Cd1 N5 90.1(3) 4_566 . ?
O3 Cd1 N8 94.6(3) 4_566 1_455 ?
N5 Cd1 N8 168.1(4) . 1_455 ?
O3 Cd1 O5 142.1(3) 4_566 . ?
N5 Cd1 O5 95.8(3) . . ?
N8 Cd1 O5 87.1(3) 1_455 . ?
O3 Cd1 O2 90.0(3) 4_566 . ?
N5 Cd1 O2 84.3(3) . . ?
N8 Cd1 O2 84.8(3) 1_455 . ?
O5 Cd1 O2 127.8(2) . . ?
O3 Cd1 O4 53.8(3) 4_566 4_566 ?
N5 Cd1 O4 109.5(3) . 4_566 ?
N8 Cd1 O4 82.0(3) 1_455 4_566 ?
O5 Cd1 O4 89.2(3) . 4_566 ?
O2 Cd1 O4 139.8(3) . 4_566 ?
O3 Cd1 O6 163.8(3) 4_566 . ?
N5 Cd1 O6 83.0(3) . . ?
N8 Cd1 O6 89.5(3) 1_455 . ?
O5 Cd1 O6 53.7(3) . . ?
O2 Cd1 O6 74.7(2) . . ?
O4 Cd1 O6 142.5(2) 4_566 . ?
O3 Cd1 C17 26.7(3) 4_566 4_566 ?
N5 Cd1 C17 101.0(3) . 4_566 ?
N8 Cd1 C17 87.9(4) 1_455 4_566 ?
O5 Cd1 C17 116.1(3) . 4_566 ?
O2 Cd1 C17 115.0(3) . 4_566 ?
O4 Cd1 C17 27.1(3) 4_566 4_566 ?
O6 Cd1 C17 169.6(3) . 4_566 ?
N1 Cd2 O8 87.6(3) . 4 ?
N1 Cd2 N4 174.0(3) . 1_655 ?
O8 Cd2 N4 89.0(3) 4 1_655 ?
N1 Cd2 O1 95.0(3) . . ?
O8 Cd2 O1 141.2(3) 4 . ?
N4 Cd2 O1 90.7(3) 1_655 . ?
N1 Cd2 O6 89.9(3) . . ?
O8 Cd2 O6 87.7(3) 4 . ?
N4 Cd2 O6 85.1(3) 1_655 . ?
O1 Cd2 O6 130.9(3) . . ?
N1 Cd2 O2 87.5(3) . . ?
O8 Cd2 O2 164.4(3) 4 . ?
N4 Cd2 O2 94.5(3) 1_655 . ?
O1 Cd2 O2 54.1(3) . . ?
O6 Cd2 O2 77.5(2) . . ?
N1 Cd2 O7 98.2(3) . 4 ?
O8 Cd2 O7 54.5(3) 4 4 ?
N4 Cd2 O7 83.8(3) 1_655 4 ?
O1 Cd2 O7 86.9(3) . 4 ?
O6 Cd2 O7 140.6(3) . 4 ?
O2 Cd2 O7 141.0(2) . 4 ?
N1 Cd2 C34 94.8(4) . 4 ?
O8 Cd2 C34 27.4(3) 4 4 ?
N4 Cd2 C34 84.4(3) 1_655 4 ?
O1 Cd2 C34 114.1(3) . 4 ?
O6 Cd2 C34 114.1(3) . 4 ?
O2 Cd2 C34 168.1(3) . 4 ?
O7 Cd2 C34 27.1(3) 4 4 ?
N1 Cd2 C16 92.9(3) . . ?
O8 Cd2 C16 168.0(3) 4 . ?
N4 Cd2 C16 91.4(3) 1_655 . ?
O1 Cd2 C16 26.8(3) . . ?
O6 Cd2 C16 104.2(3) . . ?
O2 Cd2 C16 27.3(3) . . ?
O7 Cd2 C16 113.7(3) 4 . ?
C34 Cd2 C16 140.8(4) 4 . ?
C12 C1 C2 118.9(10) . . ?
C3 C2 C1 119.6(10) . . ?
C3 C2 C16 121.0(10) . . ?
C1 C2 C16 119.4(10) . . ?
C2 C3 C4 122.9(11) . . ?
C3 C4 C11 117.8(11) . . ?
C6 C5 C10 118.2(10) . . ?
C5 C6 C7 122.5(11) . . ?
C6 C7 C8 118.6(10) . . ?
C6 C7 C17 121.4(10) . . ?
C8 C7 C17 120.0(10) . . ?
C9 C8 C7 119.5(11) . . ?
C8 C9 C10 120.1(10) . . ?
C8 C9 C13 128.5(10) . . ?
C10 C9 C13 111.4(9) . . ?
C5 C10 C9 121.2(10) . . ?
C5 C10 C11 130.8(10) . . ?
C9 C10 C11 108.0(9) . . ?
C4 C11 C12 121.3(10) . . ?
C4 C11 C10 130.2(10) . . ?
C12 C11 C10 108.5(10) . . ?
C1 C12 C11 119.4(10) . . ?
C1 C12 C13 129.5(10) . . ?
C11 C12 C13 111.0(9) . . ?
C14 C13 C12 111.3(10) . . ?
C14 C13 C15 108.7(11) . . ?
C12 C13 C15 111.7(10) . . ?
C14 C13 C9 111.9(10) . . ?
C12 C13 C9 101.1(9) . . ?
C15 C13 C9 112.0(10) . . ?
O1 C16 O2 122.3(10) . . ?
O1 C16 C2 119.4(10) . . ?
O2 C16 C2 118.2(10) . . ?
O1 C16 Cd2 58.5(5) . . ?
O2 C16 Cd2 64.0(5) . . ?
C2 C16 Cd2 171.6(8) . . ?
O3 C17 O4 124.0(10) . . ?
O3 C17 C7 118.1(10) . . ?
O4 C17 C7 117.9(10) . . ?
O3 C17 Cd1 56.2(5) . 4_565 ?
O4 C17 Cd1 67.8(6) . 4_565 ?
C7 C17 Cd1 173.4(9) . 4_565 ?
C29 C18 C19 117.7(10) . . ?
C20 C19 C18 120.5(10) . . ?
C20 C19 C33 119.3(10) . . ?
C18 C19 C33 120.2(10) . . ?
C21 C20 C19 121.3(10) . . ?
C20 C21 C28 117.6(10) . . ?
C23 C22 C27 118.5(12) . . ?
C22 C23 C24 120.5(11) . . ?
C23 C24 C25 121.1(10) . . ?
C23 C24 C34 119.9(10) . . ?
C25 C24 C34 119.0(10) . . ?
C24 C25 C26 118.4(11) . . ?
C27 C26 C25 120.1(10) . . ?
C27 C26 C30 111.4(10) . . ?
C25 C26 C30 128.6(11) . . ?
C26 C27 C22 121.4(10) . . ?
C26 C27 C28 107.7(10) . . ?
C22 C27 C28 130.8(11) . . ?
C29 C28 C21 121.3(10) . . ?
C29 C28 C27 108.8(10) . . ?
C21 C28 C27 129.8(11) . . ?
C18 C29 C28 121.4(11) . . ?
C18 C29 C30 128.4(10) . . ?
C28 C29 C30 110.2(9) . . ?
C26 C30 C29 101.9(9) . . ?
C26 C30 C32 113.5(11) . . ?
C29 C30 C32 112.6(11) . . ?
C26 C30 C31 109.7(10) . . ?
C29 C30 C31 110.8(10) . . ?
C32 C30 C31 108.3(11) . . ?
O5 C33 O6 122.9(10) . . ?
O5 C33 C19 118.3(10) . . ?
O6 C33 C19 118.7(10) . . ?
O7 C34 O8 123.1(10) . . ?
O7 C34 C24 120.5(10) . . ?
O8 C34 C24 116.4(10) . . ?
O7 C34 Cd2 66.1(6) . 4_556 ?
O8 C34 Cd2 57.2(5) . 4_556 ?
C24 C34 Cd2 170.4(9) . 4_556 ?
C36 C35 N1 124.0(13) . . ?
C35 C36 C37 119.8(15) . . ?
C36 C37 C38 119.1(14) . . ?
C36 C37 C40 122.7(15) . . ?
C38 C37 C40 118.0(14) . . ?
C37 C38 C39 118.5(14) . . ?
N1 C39 C38 122.5(14) . . ?
N2 C40 C37 119.9(14) . . ?
N3 C41 C42 121.3(13) . . ?
C46 C42 C43 116.1(12) . . ?
C46 C42 C41 120.0(12) . . ?
C43 C42 C41 123.9(13) . . ?
C44 C43 C42 119.9(12) . . ?
N4 C44 C43 122.0(12) . . ?
N4 C45 C46 122.4(13) . . ?
C42 C46 C45 121.5(13) . . ?
N5 C47 C48 122.8(11) . . ?
C49 C48 C47 118.6(11) . . ?
C48 C49 C50 118.6(11) . . ?
C48 C49 C52 121.6(12) . . ?
C50 C49 C52 119.8(12) . . ?
C49 C50 C51 119.8(12) . . ?
N5 C51 C50 121.6(12) . . ?
N6 C52 C49 120.2(13) . . ?
N7 C53 C54 119.5(14) . . ?
C55 C54 C58 118.7(14) . . ?
C55 C54 C53 116.7(14) . . ?
C58 C54 C53 124.5(14) . . ?
C54 C55 C56 117.9(13) . . ?
N8 C56 C55 124.3(12) . . ?
N8 C57 C58 124.1(13) . . ?
C54 C58 C57 118.2(14) . . ?
C39 N1 C35 115.9(12) . . ?
C39 N1 Cd2 119.2(10) . . ?
C35 N1 Cd2 124.9(8) . . ?
C40 N2 N3 112.5(13) . . ?
C41 N3 N2 109.9(12) . . ?
C44 N4 C45 118.1(11) . . ?
C44 N4 Cd2 122.4(8) . 1_455 ?
C45 N4 Cd2 118.9(8) . 1_455 ?
C47 N5 C51 118.8(11) . . ?
C47 N5 Cd1 120.1(8) . . ?
C51 N5 Cd1 121.1(8) . . ?
C52 N6 N7 113.2(13) . . ?
C53 N7 N6 111.9(13) . . ?
C57 N8 C56 116.6(12) . . ?
C57 N8 Cd1 123.4(9) . 1_655 ?
C56 N8 Cd1 119.5(9) . 1_655 ?
C16 O1 Cd2 94.6(7) . . ?
C16 O2 Cd1 163.1(7) . . ?
C16 O2 Cd2 88.6(6) . . ?
Cd1 O2 Cd2 104.0(3) . . ?
C17 O3 Cd1 97.2(6) . 4_565 ?
C17 O4 Cd1 85.1(7) . 4_565 ?
C33 O5 Cd1 97.0(7) . . ?
C33 O6 Cd2 164.9(7) . . ?
C33 O6 Cd1 86.1(6) . . ?
Cd2 O6 Cd1 103.7(3) . . ?
C34 O7 Cd2 86.7(7) . 4_556 ?
C34 O8 Cd2 95.4(6) . 4_556 ?
N9 C61 O9 124(3) . . ?
C61 N9 C60 123(3) . . ?
C61 N9 C59 120(3) . . ?
C60 N9 C59 117(3) . . ?
O10 C64 N10 113(4) . . ?
C64 N10 C62 132(3) . . ?
C64 N10 C63 118(3) . . ?
C62 N10 C63 110(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.285(7) 4_566 ?
Cd1 N5 2.317(10) . ?
Cd1 N8 2.317(11) 1_455 ?
Cd1 O5 2.318(7) . ?
Cd1 O2 2.440(8) . ?
Cd1 O4 2.536(8) 4_566 ?
Cd1 O6 2.541(7) . ?
Cd1 C17 2.729(11) 4_566 ?
Cd2 N1 2.304(10) . ?
Cd2 O8 2.304(7) 4 ?
Cd2 N4 2.326(9) 1_655 ?
Cd2 O1 2.343(7) . ?
Cd2 O6 2.370(8) . ?
Cd2 O2 2.462(7) . ?
Cd2 O7 2.499(8) 4 ?
Cd2 C34 2.728(11) 4 ?
Cd2 C16 2.738(10) . ?
C1 C12 1.381(14) . ?
C1 C2 1.411(15) . ?
C2 C3 1.364(15) . ?
C2 C16 1.510(14) . ?
C3 C4 1.375(15) . ?
C4 C11 1.376(15) . ?
C5 C6 1.382(15) . ?
C5 C10 1.393(15) . ?
C6 C7 1.407(15) . ?
C7 C8 1.419(15) . ?
C7 C17 1.490(14) . ?
C8 C9 1.391(14) . ?
C9 C10 1.411(15) . ?
C9 C13 1.523(14) . ?
C10 C11 1.463(14) . ?
C11 C12 1.416(15) . ?
C12 C13 1.517(15) . ?
C13 C14 1.512(18) . ?
C13 C15 1.520(18) . ?
C16 O1 1.239(13) . ?
C16 O2 1.257(13) . ?
C17 O3 1.234(13) . ?
C17 O4 1.249(13) . ?
C17 Cd1 2.729(10) 4_565 ?
C18 C29 1.381(14) . ?
C18 C19 1.411(15) . ?
C19 C20 1.401(15) . ?
C19 C33 1.512(14) . ?
C20 C21 1.380(14) . ?
C21 C28 1.406(15) . ?
C22 C23 1.379(15) . ?
C22 C27 1.389(16) . ?
C23 C24 1.386(16) . ?
C24 C25 1.388(15) . ?
C24 C34 1.530(15) . ?
C25 C26 1.391(15) . ?
C26 C27 1.381(16) . ?
C26 C30 1.497(15) . ?
C27 C28 1.470(15) . ?
C28 C29 1.384(15) . ?
C29 C30 1.511(16) . ?
C30 C32 1.518(18) . ?
C30 C31 1.550(18) . ?
C33 O5 1.244(13) . ?
C33 O6 1.265(13) . ?
C34 O7 1.247(13) . ?
C34 O8 1.262(13) . ?
C34 Cd2 2.728(11) 4_556 ?
C35 C36 1.334(18) . ?
C35 N1 1.342(16) . ?
C36 C37 1.335(19) . ?
C37 C38 1.34(2) . ?
C37 C40 1.50(2) . ?
C38 C39 1.41(2) . ?
C39 N1 1.308(17) . ?
C40 N2 1.249(19) . ?
C41 N3 1.241(17) . ?
C41 C42 1.436(18) . ?
C42 C46 1.360(18) . ?
C42 C43 1.408(18) . ?
C43 C44 1.392(18) . ?
C44 N4 1.329(15) . ?
C45 N4 1.342(14) . ?
C45 C46 1.369(18) . ?
C47 N5 1.309(14) . ?
C47 C48 1.400(17) . ?
C48 C49 1.363(17) . ?
C49 C50 1.374(17) . ?
C49 C52 1.456(17) . ?
C50 C51 1.379(17) . ?
C51 N5 1.338(14) . ?
C52 N6 1.281(17) . ?
C53 N7 1.324(18) . ?
C53 C54 1.443(19) . ?
C54 C55 1.37(2) . ?
C54 C58 1.380(19) . ?
C55 C56 1.420(18) . ?
C56 N8 1.322(15) . ?
C57 N8 1.311(17) . ?
C57 C58 1.417(19) . ?
N2 N3 1.437(16) . ?
N4 Cd2 2.326(9) 1_455 ?
N6 N7 1.400(17) . ?
N8 Cd1 2.317(11) 1_655 ?
O3 Cd1 2.285(7) 4_565 ?
O4 Cd1 2.536(8) 4_565 ?
O7 Cd2 2.499(8) 4_556 ?
O8 Cd2 2.304(7) 4_556 ?
C59 N9 1.48(4) . ?
C60 N9 1.37(4) . ?
C61 N9 1.21(3) . ?
C61 O9 1.29(3) . ?
C62 N10 1.43(4) . ?
C63 N10 1.43(4) . ?
C64 O10 1.24(4) . ?
C64 N10 1.31(4) . ?
O1W O3W 1.39(4) . ?
