#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:16:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236952.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_7236952
loop_
_publ_author_name
'Wang, Chengri'
'Yang, Xiaoping'
'Wang, Shiqing'
'Zhu, Ting'
'Bo, Le'
'Zhang, Lijie'
'Chen, Hongfen'
'Jiang, Dongmei'
'Dong, Xiaomei'
'Huang, Shaoming'
_publ_section_title
;
 Anion dependent self-assembly of drum-like 30- and 32-metal Cd--Ln
 nanoclusters: visible and NIR luminescent sensing of metal cations
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              865
_journal_paper_doi               10.1039/C7TC04101B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C372 H484 Cd24 Er8 N24 O144'
_chemical_formula_sum            'C372 H484 Cd24 Er8 N24 O144'
_chemical_formula_weight         11631.51
_chemical_name_systematic        cluster-2
_chemical_properties_physical    ', Heat-sensitive'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-06-04 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.692(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   41.274(3)
_cell_length_b                   42.043(3)
_cell_length_c                   26.7288(17)
_cell_measurement_reflns_used    7216
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.2907
_cell_measurement_theta_min      1.2785
_cell_volume                     36703(5)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11464
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.335
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         32568
_refine_ls_number_restraints     878
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                17033
_reflns_number_total             32568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc04101b2.cif
_cod_data_source_block           cluster-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        36703(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7236952
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'
'-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
Er1 Er 0.203763(17) 0.356077(11) 0.09973(2) 0.05130(15) Uani 1 1 d U
Er2 Er 0.078454(16) 0.361273(11) 0.32111(2) 0.05180(15) Uani 1 1 d U
Cd1 Cd 0.11664(2) 0.362978(18) -0.07816(3) 0.0504(2) Uani 1 1 d U
Cd2 Cd 0.26042(2) 0.351091(17) 0.27162(3) 0.0467(2) Uani 1 1 d U
Cd3 Cd 0.24440(2) 0.284586(17) 0.33787(4) 0.0495(2) Uani 1 1 d U
Cd4 Cd 0.15841(2) 0.362892(16) 0.29221(3) 0.04208(18) Uani 1 1 d U
Cd5 Cd -0.02082(3) 0.356309(17) 0.29109(4) 0.0504(2) Uani 1 1 d U
Cd6 Cd -0.07976(3) 0.28732(2) 0.22336(5) 0.0812(3) Uani 1 1 d U
N1 N 0.1502(3) 0.38194(19) -0.1169(4) 0.049(2) Uani 1 1 d U
N2 N 0.2563(3) 0.38236(18) 0.0916(4) 0.050(2) Uani 1 1 d U
N3 N 0.3073(3) 0.3881(2) 0.3333(4) 0.055(2) Uani 1 1 d U
N4 N 0.2166(3) 0.38292(19) 0.3855(4) 0.053(2) Uani 1 1 d U
N5 N 0.1233(3) 0.3917(3) 0.4279(5) 0.077(3) Uani 1 1 d U
N6 N -0.0393(3) 0.3960(2) 0.3245(4) 0.056(2) Uani 1 1 d U
O1 O 0.2330(2) 0.30773(15) 0.0802(3) 0.0569(18) Uani 1 1 d U
O2 O 0.1819(2) 0.34821(15) -0.0016(3) 0.0479(16) Uani 1 1 d U
O3 O 0.3174(2) 0.31456(17) 0.2955(3) 0.0591(19) Uani 1 1 d U
O4 O 0.2685(2) 0.35154(15) 0.1949(3) 0.0543(18) Uani 1 1 d U
O5 O 0.2812(2) 0.29884(17) 0.4503(3) 0.0550(18) Uani 1 1 d U
O6 O 0.2776(2) 0.33076(16) 0.3620(3) 0.0494(17) Uani 1 1 d U
O7 O 0.1172(2) 0.31682(17) 0.4035(3) 0.0579(19) Uani 1 1 d U
O8 O 0.1446(2) 0.35321(15) 0.3617(3) 0.0463(16) Uani 1 1 d U
O9 O 0.0049(3) 0.3254(2) 0.3897(5) 0.088(3) Uani 1 1 d U
O10 O 0.0475(2) 0.35995(18) 0.3694(3) 0.0582(19) Uani 1 1 d U
O11 O -0.1423(3) 0.29851(19) 0.2139(4) 0.071(2) Uani 1 1 d U
O12 O -0.0813(2) 0.33687(16) 0.2566(3) 0.0579(19) Uani 1 1 d U
O13 O 0.0780(2) 0.34027(18) -0.0547(4) 0.066(2) Uani 1 1 d U
O14 O 0.1340(3) 0.34907(17) 0.0437(4) 0.0598(19) Uani 1 1 d U
O15 O 0.1188(2) 0.41094(17) -0.0361(3) 0.0541(18) Uani 1 1 d U
O16 O 0.1773(2) 0.40614(15) 0.0629(3) 0.0456(16) Uani 1 1 d U
O17 O 0.1945(2) 0.30990(16) 0.1415(3) 0.0581(19) Uani 1 1 d U
O18 O 0.2236(2) 0.30570(15) 0.2432(3) 0.0512(17) Uani 1 1 d U
O19 O 0.2057(2) 0.37726(15) 0.1836(3) 0.0512(17) Uani 1 1 d U
O20 O 0.1942(2) 0.37364(15) 0.2525(3) 0.0495(17) Uani 1 1 d U
O21 O 0.2514(3) 0.2378(2) 0.2897(4) 0.077(2) Uani 1 1 d U
O22 O 0.2956(3) 0.24793(19) 0.3899(4) 0.071(2) Uani 1 1 d U
O23 O 0.1848(2) 0.31001(15) 0.3163(3) 0.0463(16) Uani 1 1 d U
O24 O 0.1943(2) 0.25864(16) 0.3349(4) 0.0596(19) Uani 1 1 d U
O25 O 0.1088(2) 0.34153(17) 0.1971(3) 0.0530(17) Uani 1 1 d U
O26 O 0.0729(2) 0.35163(16) 0.2305(3) 0.0550(18) Uani 1 1 d U
O27 O 0.1265(2) 0.41165(14) 0.2632(3) 0.0473(16) Uani 1 1 d U
O28 O 0.0865(2) 0.40983(17) 0.2924(4) 0.062(2) Uani 1 1 d U
O29 O 0.0424(2) 0.31329(16) 0.2797(3) 0.0555(18) Uani 1 1 d U
O30 O -0.0196(3) 0.30947(17) 0.2517(4) 0.073(2) Uani 1 1 d U
O31 O 0.0095(2) 0.37861(15) 0.2499(3) 0.0460(16) Uani 1 1 d U
O32 O -0.0555(2) 0.37652(16) 0.1779(3) 0.0509(17) Uani 1 1 d U
O33 O -0.0687(4) 0.2562(3) 0.3019(6) 0.123(4) Uani 1 1 d U
O34 O -0.0293(4) 0.2377(3) 0.2766(7) 0.142(5) Uani 1 1 d U
O35 O -0.1143(3) 0.2576(2) 0.1329(5) 0.105(3) Uani 1 1 d U
O36 O 0.1104(3) 0.31131(19) -0.1215(4) 0.074(2) Uani 1 1 d U
H36A H 0.1035 0.3105 -0.1574 0.112 Uiso 1 1 calc R
C1 C 0.2546(4) 0.2817(3) 0.1196(6) 0.075(3) Uani 1 1 d U
H1A H 0.2453 0.2626 0.0947 0.112 Uiso 1 1 calc R
H1B H 0.2500 0.2801 0.1507 0.112 Uiso 1 1 calc R
H1C H 0.2833 0.2845 0.1404 0.112 Uiso 1 1 calc R
C2 C 0.2340(4) 0.3116(2) 0.0294(5) 0.055(3) Uani 1 1 d U
C3 C 0.2592(4) 0.2963(3) 0.0206(6) 0.066(3) Uani 1 1 d U
H3A H 0.2768 0.2804 0.0486 0.080 Uiso 1 1 calc R
C4 C 0.2585(4) 0.3042(3) -0.0298(6) 0.069(3) Uani 1 1 d U
H4A H 0.2764 0.2942 -0.0347 0.083 Uiso 1 1 calc R
C5 C 0.2316(4) 0.3267(3) -0.0733(5) 0.060(3) Uani 1 1 d U
H5A H 0.2313 0.3314 -0.1076 0.072 Uiso 1 1 calc R
C6 C 0.2054(3) 0.3424(2) -0.0663(5) 0.051(3) Uani 1 1 d U
C7 C 0.2045(3) 0.3351(2) -0.0154(5) 0.055(3) Uani 1 1 d U
C8 C 0.1801(3) 0.3667(2) -0.1103(5) 0.053(3) Uani 1 1 d U
H8A H 0.1856 0.3725 -0.1380 0.064 Uiso 1 1 calc R
C9 C 0.1320(4) 0.4093(2) -0.1607(5) 0.055(3) Uani 1 1 d U
H9A H 0.1023 0.4082 -0.1866 0.066 Uiso 1 1 calc R
H9B H 0.1398 0.4088 -0.1883 0.066 Uiso 1 1 calc R
C10 C 0.1471(3) 0.4399(2) -0.1224(4) 0.049(2) Uani 1 1 d U
H10A H 0.1767 0.4407 -0.0970 0.059 Uiso 1 1 calc R
H10B H 0.1401 0.4397 -0.0938 0.059 Uiso 1 1 calc R
C11 C 0.1287(3) 0.4703(2) -0.1642(5) 0.049(2) Uani 1 1 d U
H11A H 0.1341 0.4700 -0.1948 0.058 Uiso 1 1 calc R
H11B H 0.0993 0.4705 -0.1873 0.058 Uiso 1 1 calc R
C12 C 0.1468(5) 0.5000 -0.1249(6) 0.050(4) Uani 1 2 d SU
H12B H 0.1762 0.5000 -0.1026 0.075 Uiso 1 2 calc SR
H12C H 0.1420 0.5000 -0.0936 0.075 Uiso 1 2 calc SR
C13 C 0.3415(4) 0.2946(3) 0.3486(7) 0.085(4) Uani 1 1 d U
H13A H 0.3538 0.2783 0.3400 0.128 Uiso 1 1 calc R
H13B H 0.3245 0.2849 0.3576 0.128 Uiso 1 1 calc R
H13C H 0.3625 0.3069 0.3844 0.128 Uiso 1 1 calc R
C14 C 0.3296(4) 0.3210(3) 0.2572(6) 0.062(3) Uani 1 1 d U
C15 C 0.3628(4) 0.3070(3) 0.2668(6) 0.067(3) Uani 1 1 d U
H15A H 0.3795 0.2935 0.3011 0.081 Uiso 1 1 calc R
C16 C 0.3719(5) 0.3133(4) 0.2243(7) 0.097(4) Uani 1 1 d U
H16A H 0.3931 0.3027 0.2280 0.116 Uiso 1 1 calc R
C17 C 0.3489(4) 0.3350(3) 0.1787(6) 0.078(4) Uani 1 1 d U
H17A H 0.3570 0.3415 0.1546 0.093 Uiso 1 1 calc R
C18 C 0.3122(3) 0.3486(3) 0.1651(5) 0.056(3) Uani 1 1 d U
C19 C 0.3027(3) 0.3408(2) 0.2043(5) 0.046(2) Uani 1 1 d U
C20 C 0.2919(4) 0.3721(3) 0.1161(5) 0.058(3) Uani 1 1 d U
H20A H 0.3056 0.3803 0.1015 0.070 Uiso 1 1 calc R
C21 C 0.2436(3) 0.4091(2) 0.0470(5) 0.050(2) Uani 1 1 d U
H21A H 0.2145 0.4079 0.0130 0.060 Uiso 1 1 calc R
H21B H 0.2580 0.4079 0.0289 0.060 Uiso 1 1 calc R
C22 C 0.2538(3) 0.4403(2) 0.0831(5) 0.048(2) Uani 1 1 d U
H22A H 0.2408 0.4402 0.1034 0.057 Uiso 1 1 calc R
H22B H 0.2832 0.4412 0.1161 0.057 Uiso 1 1 calc R
C23 C 0.2408(3) 0.4697(2) 0.0432(5) 0.049(2) Uani 1 1 d U
H23A H 0.2113 0.4695 0.0115 0.059 Uiso 1 1 calc R
H23B H 0.2528 0.4694 0.0213 0.059 Uiso 1 1 calc R
C24 C 0.2535(5) 0.5000 0.0818(7) 0.049(3) Uani 1 2 d SU
H24B H 0.2417 0.5000 0.1040 0.073 Uiso 1 2 calc SR
H24C H 0.2831 0.5000 0.1134 0.073 Uiso 1 2 calc SR
C25 C 0.2903(4) 0.2761(3) 0.4954(5) 0.061(3) Uani 1 1 d U
H25A H 0.2978 0.2866 0.5331 0.092 Uiso 1 1 calc R
H25B H 0.3126 0.2630 0.5053 0.092 Uiso 1 1 calc R
H25C H 0.2667 0.2630 0.4789 0.092 Uiso 1 1 calc R
C26 C 0.3088(3) 0.3227(3) 0.4713(5) 0.059(3) Uani 1 1 d U
C27 C 0.3367(4) 0.3306(3) 0.5335(6) 0.071(3) Uani 1 1 d U
H27A H 0.3398 0.3186 0.5654 0.085 Uiso 1 1 calc R
C28 C 0.3607(5) 0.3578(4) 0.5471(7) 0.091(4) Uani 1 1 d U
H28A H 0.3777 0.3651 0.5887 0.109 Uiso 1 1 calc R
C29 C 0.3604(4) 0.3742(3) 0.5026(6) 0.076(4) Uani 1 1 d U
H29A H 0.3788 0.3908 0.5150 0.091 Uiso 1 1 calc R
C30 C 0.3327(4) 0.3662(3) 0.4385(6) 0.067(3) Uani 1 1 d U
C31 C 0.3069(3) 0.3408(3) 0.4234(5) 0.051(3) Uani 1 1 d U
C32 C 0.3323(4) 0.3863(3) 0.3947(6) 0.070(3) Uani 1 1 d U
H32A H 0.3539 0.4007 0.4137 0.084 Uiso 1 1 calc R
C33 C 0.3159(4) 0.4133(2) 0.3055(5) 0.058(3) Uani 1 1 d U
H33A H 0.3112 0.4057 0.2674 0.069 Uiso 1 1 calc R
H33B H 0.3442 0.4200 0.3351 0.069 Uiso 1 1 calc R
C34 C 0.2876(4) 0.4407(3) 0.2902(6) 0.075(3) Uani 1 1 d U
H34A H 0.2595 0.4341 0.2583 0.090 Uiso 1 1 calc R
H34B H 0.2905 0.4465 0.3279 0.090 Uiso 1 1 calc R
C35 C 0.2965(4) 0.4693(3) 0.2666(6) 0.075(3) Uani 1 1 d U
H35A H 0.2842 0.4662 0.2223 0.090 Uiso 1 1 calc R
H35B H 0.3258 0.4711 0.2897 0.090 Uiso 1 1 calc R
C36 C 0.2806(5) 0.5000 0.2734(9) 0.066(4) Uani 1 2 d SU
H36C H 0.2868 0.5000 0.3148 0.098 Uiso 1 2 calc SR
H36D H 0.2510 0.5000 0.2423 0.098 Uiso 1 2 calc SR
C37 C 0.1018(4) 0.2917(3) 0.4214(6) 0.072(3) Uani 1 1 d U
H37A H 0.1208 0.2742 0.4394 0.108 Uiso 1 1 calc R
H37B H 0.0757 0.2845 0.3846 0.108 Uiso 1 1 calc R
H37C H 0.0988 0.2997 0.4519 0.108 Uiso 1 1 calc R
C38 C 0.1600(4) 0.3210(2) 0.4438(5) 0.050(3) Uani 1 1 d U
C39 C 0.1865(4) 0.3063(3) 0.5026(5) 0.064(3) Uani 1 1 d U
H39A H 0.1766 0.2919 0.5167 0.077 Uiso 1 1 calc R
C40 C 0.2274(4) 0.3135(3) 0.5393(5) 0.057(3) Uani 1 1 d U
H40A H 0.2457 0.3042 0.5789 0.068 Uiso 1 1 calc R
C41 C 0.2405(4) 0.3341(2) 0.5172(5) 0.055(3) Uani 1 1 d U
H41A H 0.2681 0.3396 0.5434 0.066 Uiso 1 1 calc R
C42 C 0.2157(3) 0.3479(2) 0.4580(4) 0.044(2) Uani 1 1 d U
C43 C 0.2329(3) 0.3708(2) 0.4384(5) 0.052(3) Uani 1 1 d U
H43A H 0.2597 0.3771 0.4700 0.062 Uiso 1 1 calc R
C44 C 0.2392(3) 0.4097(2) 0.3821(5) 0.049(2) Uani 1 1 d U
H44A H 0.2679 0.4090 0.4184 0.059 Uiso 1 1 calc R
H44B H 0.2371 0.4078 0.3441 0.059 Uiso 1 1 calc R
C45 C 0.2210(3) 0.4395(2) 0.3813(5) 0.055(3) Uani 1 1 d U
H45A H 0.2238 0.4413 0.4200 0.066 Uiso 1 1 calc R
H45B H 0.1919 0.4393 0.3462 0.066 Uiso 1 1 calc R
C46 C 0.2411(3) 0.4695(2) 0.3752(5) 0.053(3) Uani 1 1 d U
H46A H 0.2705 0.4690 0.4083 0.064 Uiso 1 1 calc R
H46B H 0.2361 0.4690 0.3347 0.064 Uiso 1 1 calc R
C47 C 0.2231(5) 0.5000 0.3807(7) 0.053(4) Uani 1 2 d SU
H47B H 0.1937 0.5000 0.3477 0.080 Uiso 1 2 calc SR
H47C H 0.2280 0.5000 0.4210 0.080 Uiso 1 2 calc SR
C48 C -0.0236(5) 0.3073(4) 0.3968(8) 0.119(6) Uani 1 1 d U
H48A H -0.0081 0.2973 0.4376 0.179 Uiso 1 1 calc R
H48B H -0.0379 0.2914 0.3644 0.179 Uiso 1 1 calc R
H48C H -0.0430 0.3218 0.3931 0.179 Uiso 1 1 calc R
C49 C 0.0406(5) 0.3347(4) 0.4411(7) 0.087(4) Uani 1 1 d U
C50 C 0.0577(5) 0.3269(4) 0.5054(8) 0.104(5) Uani 1 1 d U
H50A H 0.0432 0.3139 0.5137 0.124 Uiso 1 1 calc R
C51 C 0.0941(7) 0.3381(5) 0.5528(10) 0.134(7) Uani 1 1 d U
H51A H 0.1047 0.3317 0.5935 0.160 Uiso 1 1 calc R
C52 C 0.1165(5) 0.3577(4) 0.5469(7) 0.092(4) Uani 1 1 d U
H52A H 0.1405 0.3664 0.5823 0.111 Uiso 1 1 calc R
C53 C 0.1024(4) 0.3655(3) 0.4827(6) 0.071(3) Uani 1 1 d U
C54 C 0.0639(4) 0.3538(3) 0.4307(6) 0.068(3) Uani 1 1 d U
C55 C 0.1275(4) 0.3857(3) 0.4779(6) 0.083(4) Uani 1 1 d U
H55A H 0.1492 0.3954 0.5149 0.100 Uiso 1 1 calc R
C56 C 0.1528(5) 0.4167(3) 0.4373(7) 0.098(5) Uani 1 1 d DU
H56A H 0.1788 0.4152 0.4792 0.118 Uiso 1 1 calc R
H56B H 0.1575 0.4146 0.4060 0.118 Uiso 1 1 calc R
C57 C 0.1318(7) 0.4472(5) 0.4292(13) 0.180(9) Uani 1 1 d DU
H57A H 0.1227 0.4477 0.4552 0.216 Uiso 1 1 calc R
H57B H 0.1084 0.4505 0.3854 0.216 Uiso 1 1 calc R
C58 C 0.1649(7) 0.4723(5) 0.4510(14) 0.202 Uiso 1 1 d D
H58B H 0.1764 0.4713 0.4284 0.242 Uiso 1 1 calc R
H58A H 0.1864 0.4722 0.4963 0.242 Uiso 1 1 calc R
C59 C 0.1340(12) 0.5000 0.429(2) 0.26(2) Uani 1 2 d SDU
H59B H 0.1216 0.5000 0.4499 0.386 Uiso 1 2 calc SR
H59C H 0.1129 0.5000 0.3833 0.386 Uiso 1 2 calc SR
C60 C -0.1704(4) 0.2756(3) 0.2027(7) 0.094(4) Uani 1 1 d U
H60A H -0.1965 0.2855 0.1837 0.140 Uiso 1 1 calc R
H60B H -0.1610 0.2659 0.2419 0.140 Uiso 1 1 calc R
H60C H -0.1730 0.2597 0.1746 0.140 Uiso 1 1 calc R
C61 C -0.1409(4) 0.3246(3) 0.2437(6) 0.064(3) Uani 1 1 d U
C62 C -0.1713(4) 0.3338(3) 0.2486(5) 0.066(3) Uani 1 1 d U
H62A H -0.1944 0.3213 0.2313 0.079 Uiso 1 1 calc R
C63 C -0.1670(4) 0.3611(3) 0.2783(5) 0.069(3) Uani 1 1 d U
H63A H -0.1870 0.3663 0.2828 0.083 Uiso 1 1 calc R
C64 C -0.1359(4) 0.3812(4) 0.3017(6) 0.077(4) Uani 1 1 d U
H64A H -0.1349 0.3999 0.3213 0.092 Uiso 1 1 calc R
C65 C -0.1037(4) 0.3743(3) 0.2970(5) 0.065(3) Uani 1 1 d U
C66 C -0.1056(3) 0.3458(3) 0.2678(5) 0.052(3) Uani 1 1 d U
C67 C -0.0708(4) 0.3964(3) 0.3226(5) 0.058(3) Uani 1 1 d U
H67A H -0.0729 0.4143 0.3411 0.069 Uiso 1 1 calc R
C68 C -0.0116(4) 0.4227(2) 0.3553(5) 0.064(3) Uani 1 1 d DU
H68A H 0.0158 0.4147 0.3872 0.077 Uiso 1 1 calc R
H68B H -0.0195 0.4353 0.3767 0.077 Uiso 1 1 calc R
C69 C -0.0108(5) 0.4440(3) 0.3106(6) 0.097(5) Uani 1 1 d DU
H69A H -0.0060 0.4307 0.2860 0.117 Uiso 1 1 calc R
H69B H -0.0377 0.4534 0.2814 0.117 Uiso 1 1 calc R
C70 C 0.0199(5) 0.4702(3) 0.3388(8) 0.112(5) Uani 1 1 d DU
H70A H 0.0405 0.4664 0.3329 0.134 Uiso 1 1 calc R
H70B H 0.0332 0.4722 0.3837 0.134 Uiso 1 1 calc R
C71 C -0.0050(8) 0.5000 0.3032(14) 0.188(14) Uani 1 2 d SDU
H71B H -0.0301 0.5000 0.2989 0.282 Uiso 1 2 calc SR
H71C H -0.0124 0.5000 0.2611 0.282 Uiso 1 2 calc SR
C72 C 0.0756(4) 0.3279(3) 0.0284(6) 0.081(4) Uani 1 1 d U
H72A H 0.0926 0.3289 0.0737 0.122 Uiso 1 1 calc R
H72B H 0.0681 0.3062 0.0149 0.122 Uiso 1 1 calc R
H72C H 0.0514 0.3403 0.0108 0.122 Uiso 1 1 calc R
C73 C 0.0984(4) 0.3407(3) 0.0062(6) 0.059(3) Uani 1 1 d U
C74 C 0.1421(4) 0.4556(2) 0.0326(5) 0.064(3) Uani 1 1 d U
H74A H 0.1174 0.4648 -0.0037 0.096 Uiso 1 1 calc R
H74B H 0.1652 0.4675 0.0428 0.096 Uiso 1 1 calc R
H74C H 0.1414 0.4560 0.0678 0.096 Uiso 1 1 calc R
C75 C 0.1456(3) 0.4213(2) 0.0180(5) 0.045(2) Uani 1 1 d U
C76 C 0.1424(3) 0.3990(3) 0.1552(5) 0.055(3) Uani 1 1 d U
H76A H 0.1288 0.4004 0.1740 0.083 Uiso 1 1 calc R
H76B H 0.1255 0.3876 0.1160 0.083 Uiso 1 1 calc R
H76C H 0.1475 0.4200 0.1473 0.083 Uiso 1 1 calc R
C77 C 0.1817(3) 0.3821(2) 0.1985(4) 0.045(2) Uani 1 1 d U
C78 C 0.1634(3) 0.2752(3) 0.1717(5) 0.061(3) Uani 1 1 d U
H78A H 0.1446 0.2715 0.1269 0.091 Uiso 1 1 calc R
H78B H 0.1488 0.2841 0.1859 0.091 Uiso 1 1 calc R
H78C H 0.1758 0.2555 0.1931 0.091 Uiso 1 1 calc R
C79 C 0.1962(3) 0.2982(3) 0.1859(6) 0.054(3) Uani 1 1 d U
C80 C 0.3066(4) 0.2013(3) 0.3504(6) 0.078(4) Uani 1 1 d DU
H80A H 0.2932 0.1907 0.3105 0.117 Uiso 1 1 calc R
H80B H 0.3077 0.1873 0.3798 0.117 Uiso 1 1 calc R
H80C H 0.3339 0.2070 0.3664 0.117 Uiso 1 1 calc R
C81 C 0.2831(4) 0.2310(3) 0.3418(7) 0.071(3) Uani 1 1 d DU
C82 C 0.1321(3) 0.2801(2) 0.3047(5) 0.053(3) Uani 1 1 d U
H82A H 0.1303 0.2931 0.3324 0.079 Uiso 1 1 calc R
H82B H 0.1277 0.2582 0.3093 0.079 Uiso 1 1 calc R
H82C H 0.1118 0.2867 0.2618 0.079 Uiso 1 1 calc R
C83 C 0.1727(3) 0.2835(2) 0.3210(5) 0.047(2) Uani 1 1 d U
C84 C 0.0372(4) 0.3320(3) 0.1273(6) 0.079(4) Uani 1 1 d U
H84A H 0.0147 0.3340 0.1289 0.118 Uiso 1 1 calc R
H84B H 0.0395 0.3102 0.1189 0.118 Uiso 1 1 calc R
H84C H 0.0326 0.3453 0.0944 0.118 Uiso 1 1 calc R
C85 C 0.0761(3) 0.3419(2) 0.1897(4) 0.047(2) Uani 1 1 d U
C86 C 0.0879(5) 0.4571(3) 0.2505(8) 0.107(5) Uani 1 1 d U
H86A H 0.0689 0.4627 0.2586 0.160 Uiso 1 1 calc R
H86B H 0.0749 0.4595 0.2062 0.160 Uiso 1 1 calc R
H86C H 0.1113 0.4709 0.2744 0.160 Uiso 1 1 calc R
C87 C 0.1012(4) 0.4231(3) 0.2699(6) 0.059(3) Uani 1 1 d U
C88 C -0.0043(4) 0.2786(3) 0.1952(6) 0.083(4) Uani 1 1 d U
H88A H 0.0187 0.2747 0.1954 0.125 Uiso 1 1 calc R
H88B H -0.0266 0.2871 0.1549 0.125 Uiso 1 1 calc R
H88C H -0.0127 0.2590 0.2028 0.125 Uiso 1 1 calc R
C89 C 0.0073(4) 0.3015(3) 0.2449(5) 0.058(3) Uani 1 1 d U
C90 C -0.0176(4) 0.3994(3) 0.1468(5) 0.066(3) Uani 1 1 d U
H90A H -0.0443 0.4013 0.1069 0.100 Uiso 1 1 calc R
H90B H -0.0005 0.3865 0.1419 0.100 Uiso 1 1 calc R
H90C H -0.0057 0.4201 0.1616 0.100 Uiso 1 1 calc R
C91 C -0.0213(3) 0.3840(2) 0.1941(5) 0.045(2) Uani 1 1 d U
C92 C -0.0242(6) 0.2135(5) 0.3622(9) 0.138(7) Uani 1 1 d U
H92A H -0.0122 0.1957 0.3562 0.207 Uiso 1 1 calc R
H92B H -0.0455 0.2061 0.3638 0.207 Uiso 1 1 calc R
H92C H -0.0035 0.2241 0.4011 0.207 Uiso 1 1 calc R
C93 C -0.0420(6) 0.2367(4) 0.3074(9) 0.114(6) Uani 1 1 d U
C94 C -0.1390(5) 0.2744(4) 0.0292(8) 0.112(5) Uani 1 1 d U
H94A H -0.1633 0.2870 0.0013 0.167 Uiso 1 1 calc R
H94B H -0.1460 0.2523 0.0215 0.167 Uiso 1 1 calc R
H94C H -0.1196 0.2791 0.0215 0.167 Uiso 1 1 calc R
C95 C -0.1208(4) 0.2821(4) 0.0959(7) 0.083(4) Uani 1 1 d U
C96 C 0.1755(3) 0.3408(2) 0.4212(4) 0.044(2) 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 0.0033 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'
Er Er -0.2586 4.9576 '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
O2 Er1 O16 83.4(2) . .
O2 Er1 O4 130.0(2) . .
O16 Er1 O4 118.3(2) . .
O2 Er1 O14 77.4(2) . .
O16 Er1 O14 76.2(2) . .
O4 Er1 O14 147.9(2) . .
O2 Er1 O19 158.8(2) . .
O16 Er1 O19 78.0(2) . .
O4 Er1 O19 69.0(2) . .
O14 Er1 O19 88.2(2) . .
O2 Er1 O17 112.0(2) . .
O16 Er1 O17 140.9(2) . .
O4 Er1 O17 80.0(2) . .
O14 Er1 O17 73.0(3) . .
O19 Er1 O17 77.6(2) . .
O2 Er1 N2 72.8(2) . .
O16 Er1 N2 77.0(2) . .
O4 Er1 N2 70.0(3) . .
O14 Er1 N2 141.7(3) . .
O19 Er1 N2 112.2(2) . .
O17 Er1 N2 141.1(3) . .
O2 Er1 O1 62.8(2) . .
O16 Er1 O1 142.7(2) . .
O4 Er1 O1 77.7(2) . .
O14 Er1 O1 108.7(2) . .
O19 Er1 O1 137.7(2) . .
O17 Er1 O1 71.4(2) . .
N2 Er1 O1 78.3(2) . .
O2 Er1 Cd2 163.38(16) . .
O16 Er1 Cd2 111.13(15) . .
O4 Er1 Cd2 36.37(17) . .
O14 Er1 Cd2 113.05(17) . .
O19 Er1 Cd2 37.79(16) . .
O17 Er1 Cd2 61.92(16) . .
N2 Er1 Cd2 101.90(19) . .
O1 Er1 Cd2 100.91(14) . .
O8 Er2 O28 85.1(2) . .
O8 Er2 O10 130.3(2) . .
O28 Er2 O10 117.0(3) . .
O8 Er2 O26 78.1(2) . .
O28 Er2 O26 75.4(3) . .
O10 Er2 O26 147.5(3) . .
O8 Er2 O29 109.2(2) . .
O28 Er2 O29 142.6(3) . .
O10 Er2 O29 80.5(2) . .
O26 Er2 O29 74.2(2) . .
O8 Er2 O31 159.1(2) . .
O28 Er2 O31 78.7(2) . .
O10 Er2 O31 69.7(2) . .
O26 Er2 O31 85.0(2) . .
O29 Er2 O31 77.4(2) . .
O8 Er2 O7 62.9(2) . .
O28 Er2 O7 143.1(3) . .
O10 Er2 O7 76.7(2) . .
O26 Er2 O7 112.3(2) . .
O29 Er2 O7 70.2(2) . .
O31 Er2 O7 136.4(2) . .
O8 Er2 N5 72.9(3) . .
O28 Er2 N5 77.0(3) . .
O10 Er2 N5 70.4(3) . .
O26 Er2 N5 141.3(3) . .
O29 Er2 N5 139.7(3) . .
O31 Er2 N5 115.5(3) . .
O7 Er2 N5 76.4(3) . .
O8 Er2 Cd5 162.73(15) . .
O28 Er2 Cd5 110.50(18) . .
O10 Er2 Cd5 36.30(18) . .
O26 Er2 Cd5 112.16(18) . .
O29 Er2 Cd5 63.02(17) . .
O31 Er2 Cd5 37.85(14) . .
O7 Er2 Cd5 99.93(16) . .
N5 Er2 Cd5 102.7(2) . .
O13 Cd1 O2 106.7(3) . .
O13 Cd1 O15 93.4(3) . .
O2 Cd1 O15 97.5(2) . .
O13 Cd1 N1 171.1(3) . .
O2 Cd1 N1 78.0(3) . .
O15 Cd1 N1 93.6(3) . .
O13 Cd1 O32 88.1(3) . 2
O2 Cd1 O32 161.8(2) . 2
O15 Cd1 O32 92.1(2) . 2
N1 Cd1 O32 86.1(3) . 2
O13 Cd1 O36 82.2(3) . .
O2 Cd1 O36 84.6(3) . .
O15 Cd1 O36 175.5(3) . .
N1 Cd1 O36 90.8(3) . .
O32 Cd1 O36 87.0(3) 2 .
O6 Cd2 N3 84.8(3) . .
O6 Cd2 O18 75.2(2) . .
N3 Cd2 O18 159.6(3) . .
O6 Cd2 O4 149.0(3) . .
N3 Cd2 O4 97.0(3) . .
O18 Cd2 O4 98.2(2) . .
O6 Cd2 O19 138.6(2) . .
N3 Cd2 O19 106.6(3) . .
O18 Cd2 O19 91.3(2) . .
O4 Cd2 O19 70.7(2) . .
O6 Cd2 O3 82.2(2) . .
N3 Cd2 O3 89.1(3) . .
O18 Cd2 O3 84.4(2) . .
O4 Cd2 O3 66.9(2) . .
O19 Cd2 O3 136.1(2) . .
O6 Cd2 O20 87.3(2) . .
N3 Cd2 O20 102.7(3) . .
O18 Cd2 O20 80.5(2) . .
O4 Cd2 O20 122.1(2) . .
O19 Cd2 O20 51.6(2) . .
O3 Cd2 O20 163.4(2) . .
O6 Cd2 Er1 156.13(18) . .
N3 Cd2 Er1 119.1(2) . .
O18 Cd2 Er1 81.06(17) . .
O4 Cd2 Er1 37.08(19) . .
O19 Cd2 Er1 38.86(16) . .
O3 Cd2 Er1 97.59(16) . .
O20 Cd2 Er1 86.87(14) . .
O6 Cd3 O22 103.7(3) . .
O6 Cd3 O18 74.5(2) . .
O22 Cd3 O18 121.1(3) . .
O6 Cd3 O24 143.5(2) . .
O22 Cd3 O24 100.4(3) . .
O18 Cd3 O24 115.1(3) . .
O6 Cd3 O23 92.3(2) . .
O22 Cd3 O23 151.4(2) . .
O18 Cd3 O23 85.7(2) . .
O24 Cd3 O23 55.6(2) . .
O6 Cd3 O21 126.8(3) . .
O22 Cd3 O21 54.3(3) . .
O18 Cd3 O21 79.4(3) . .
O24 Cd3 O21 89.6(3) . .
O23 Cd3 O21 131.2(3) . .
O6 Cd3 O5 68.0(2) . .
O22 Cd3 O5 76.7(3) . .
O18 Cd3 O5 141.6(2) . .
O24 Cd3 O5 91.6(2) . .
O23 Cd3 O5 87.9(2) . .
O21 Cd3 O5 130.4(3) . .
O6 Cd3 C83 118.5(3) . .
O22 Cd3 C83 127.1(3) . .
O18 Cd3 C83 100.9(3) . .
O24 Cd3 C83 28.0(3) . .
O23 Cd3 C83 27.7(2) . .
O21 Cd3 C83 111.4(3) . .
O5 Cd3 C83 90.2(3) . .
O6 Cd3 C81 117.8(3) . .
O22 Cd3 C81 27.6(3) . .
O18 Cd3 C81 100.2(3) . .
O24 Cd3 C81 95.9(3) . .
O23 Cd3 C81 149.9(3) . .
O21 Cd3 C81 26.7(3) . .
O5 Cd3 C81 104.1(3) . .
C83 Cd3 C81 123.2(3) . .
O25 Cd4 O8 109.8(2) . .
O25 Cd4 O27 92.1(3) . .
O8 Cd4 O27 93.3(2) . .
O25 Cd4 N4 170.3(3) . .
O8 Cd4 N4 78.5(3) . .
O27 Cd4 N4 92.4(3) . .
O25 Cd4 O20 87.4(2) . .
O8 Cd4 O20 161.1(2) . .
O27 Cd4 O20 93.7(2) . .
N4 Cd4 O20 83.7(3) . .
O25 Cd4 O23 83.3(2) . .
O8 Cd4 O23 85.1(2) . .
O27 Cd4 O23 174.2(2) . .
N4 Cd4 O23 92.7(3) . .
O20 Cd4 O23 89.5(2) . .
O12 Cd5 N6 82.4(3) . .
O12 Cd5 O30 79.9(3) . .
N6 Cd5 O30 162.1(3) . .
O12 Cd5 O10 148.9(3) . .
N6 Cd5 O10 96.7(3) . .
O30 Cd5 O10 96.9(3) . .
O12 Cd5 O31 138.6(2) . .
N6 Cd5 O31 107.7(3) . .
O30 Cd5 O31 87.7(3) . .
O10 Cd5 O31 71.4(2) . .
O12 Cd5 O9 83.8(3) . .
N6 Cd5 O9 89.7(3) . .
O30 Cd5 O9 85.5(3) . .
O10 Cd5 O9 65.1(3) . .
O31 Cd5 O9 134.7(3) . .
O12 Cd5 O32 87.6(2) . .
N6 Cd5 O32 98.2(3) . .
O30 Cd5 O32 83.9(3) . .
O10 Cd5 O32 123.1(2) . .
O31 Cd5 O32 51.7(2) . .
O9 Cd5 O32 167.4(3) . .
O12 Cd5 Er2 158.96(19) . .
N6 Cd5 Er2 118.6(2) . .
O30 Cd5 Er2 79.1(2) . .
O10 Cd5 Er2 36.98(15) . .
O31 Cd5 Er2 39.03(17) . .
O9 Cd5 Er2 95.8(2) . .
O32 Cd5 Er2 88.99(16) . .
O33 Cd6 O12 101.8(4) . .
O33 Cd6 O35 107.8(4) . .
O12 Cd6 O35 139.7(3) . .
O33 Cd6 O30 111.2(4) . .
O12 Cd6 O30 77.5(3) . .
O35 Cd6 O30 114.7(4) . .
O33 Cd6 O36 162.7(4) . 2
O12 Cd6 O36 86.5(3) . 2
O35 Cd6 O36 58.4(3) . 2
O30 Cd6 O36 85.3(3) . 2
O33 Cd6 O11 79.1(4) . .
O12 Cd6 O11 65.8(3) . .
O35 Cd6 O11 93.4(3) . .
O30 Cd6 O11 143.3(3) . .
O36 Cd6 O11 90.7(3) 2 .
O33 Cd6 C95 136.7(4) . .
O12 Cd6 C95 114.5(4) . .
O35 Cd6 C95 29.2(4) . .
O30 Cd6 C95 99.4(4) . .
O36 Cd6 C95 29.4(3) 2 .
O11 Cd6 C95 94.3(4) . .
C8 N1 C9 118.2(8) . .
C8 N1 Cd1 123.1(7) . .
C9 N1 Cd1 117.8(7) . .
C20 N2 C21 113.8(9) . .
C20 N2 Er1 125.8(7) . .
C21 N2 Er1 119.6(7) . .
C32 N3 C33 115.7(10) . .
C32 N3 Cd2 123.5(8) . .
C33 N3 Cd2 120.1(7) . .
C43 N4 C44 116.8(9) . .
C43 N4 Cd4 124.0(7) . .
C44 N4 Cd4 118.8(6) . .
C55 N5 C56 112.9(12) . .
C55 N5 Er2 127.4(10) . .
C56 N5 Er2 119.2(8) . .
C67 N6 C68 116.6(9) . .
C67 N6 Cd5 125.8(7) . .
C68 N6 Cd5 117.4(7) . .
C2 O1 C1 116.1(8) . .
C2 O1 Er1 113.6(6) . .
C1 O1 Er1 128.9(6) . .
C7 O2 Cd1 121.3(6) . .
C7 O2 Er1 123.8(6) . .
Cd1 O2 Er1 114.9(3) . .
C13 O3 C14 120.0(9) . .
C13 O3 Cd2 126.0(7) . .
C14 O3 Cd2 112.8(6) . .
C19 O4 Cd2 122.9(6) . .
C19 O4 Er1 127.3(6) . .
Cd2 O4 Er1 106.6(3) . .
C26 O5 C25 115.8(9) . .
C26 O5 Cd3 114.8(6) . .
C25 O5 Cd3 121.6(7) . .
C31 O6 Cd2 129.6(6) . .
C31 O6 Cd3 123.1(6) . .
Cd2 O6 Cd3 106.7(3) . .
C38 O7 C37 115.7(8) . .
C38 O7 Er2 113.4(5) . .
C37 O7 Er2 129.9(7) . .
C96 O8 Er2 126.7(5) . .
C96 O8 Cd4 118.8(5) . .
Er2 O8 Cd4 114.2(3) . .
C49 O9 C48 118.6(11) . .
C49 O9 Cd5 115.2(8) . .
C48 O9 Cd5 122.1(9) . .
C54 O10 Cd5 121.3(7) . .
C54 O10 Er2 129.9(7) . .
Cd5 O10 Er2 106.7(3) . .
C61 O11 C60 115.0(10) . .
C61 O11 Cd6 115.7(7) . .
C60 O11 Cd6 124.7(9) . .
C66 O12 Cd5 130.1(7) . .
C66 O12 Cd6 125.4(6) . .
Cd5 O12 Cd6 101.8(3) . .
C73 O13 Cd1 108.5(7) . .
C73 O14 Er1 165.2(8) . .
C75 O15 Cd1 128.3(7) . .
C75 O16 Er1 143.6(6) . .
C79 O17 Er1 146.6(7) . .
C79 O18 Cd2 122.4(6) . .
C79 O18 Cd3 133.7(6) . .
Cd2 O18 Cd3 103.5(3) . .
C77 O19 Cd2 102.6(6) . .
C77 O19 Er1 139.8(6) . .
Cd2 O19 Er1 103.3(3) . .
C77 O20 Cd4 130.6(6) . .
C77 O20 Cd2 88.5(6) . .
Cd4 O20 Cd2 135.6(3) . .
C81 O21 Cd3 88.7(7) . .
C81 O22 Cd3 96.3(7) . .
C83 O23 Cd4 135.2(6) . .
C83 O23 Cd3 89.6(6) . .
Cd4 O23 Cd3 135.2(3) . .
C83 O24 Cd3 94.2(6) . .
C85 O25 Cd4 108.9(6) . .
C85 O26 Er2 166.9(7) . .
C87 O27 Cd4 130.3(6) . .
C87 O28 Er2 142.5(7) . .
C89 O29 Er2 143.6(7) . .
C89 O30 Cd5 124.6(7) . .
C89 O30 Cd6 134.7(7) . .
Cd5 O30 Cd6 100.4(3) . .
C91 O31 Cd5 100.9(6) . .
C91 O31 Er2 148.9(6) . .
Cd5 O31 Er2 103.1(2) . .
C91 O32 Cd1 131.3(6) . 2
C91 O32 Cd5 88.6(6) . .
Cd1 O32 Cd5 133.6(3) 2 .
C93 O33 Cd6 98.3(12) . .
C95 O35 Cd6 94.3(8) . .
C95 O36 Cd1 132.5(8) 2 .
C95 O36 Cd6 88.7(7) 2 2
Cd1 O36 Cd6 138.6(4) . 2
C95 O36 H36A 109.5 2 .
Cd1 O36 H36A 117.5 . .
Cd6 O36 H36A 24.8 2 .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 126.4(10) . .
C3 C2 C7 121.5(10) . .
O1 C2 C7 112.1(9) . .
C2 C3 C4 119.6(11) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 121.4(11) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 120.5(10) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C7 120.7(10) . .
C5 C6 C8 118.2(9) . .
C7 C6 C8 121.1(10) . .
O2 C7 C6 128.0(10) . .
O2 C7 C2 115.7(9) . .
C6 C7 C2 116.2(10) . .
N1 C8 C6 128.4(10) . .
N1 C8 H8A 115.8 . .
C6 C8 H8A 115.8 . .
N1 C9 C10 108.9(8) . .
N1 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
N1 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C9 C10 C11 113.1(8) . .
C9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 111.3(8) . .
C12 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C11 112.1(12) . 6_565
C11 C12 H12B 109.2 . .
C11 C12 H12B 109.2 6_565 .
C11 C12 H12C 109.2 . .
C11 C12 H12C 109.2 6_565 .
H12B C12 H12C 107.9 . .
O3 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 O3 122.9(10) . .
C15 C14 C19 121.6(10) . .
O3 C14 C19 115.3(9) . .
C14 C15 C16 119.8(11) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C17 C16 C15 117.6(13) . .
C17 C16 H16A 121.2 . .
C15 C16 H16A 121.2 . .
C16 C17 C18 123.5(12) . .
C16 C17 H17A 118.3 . .
C18 C17 H17A 118.3 . .
C19 C18 C20 125.9(10) . .
C19 C18 C17 117.3(10) . .
C20 C18 C17 116.3(10) . .
O4 C19 C18 122.2(9) . .
O4 C19 C14 118.2(9) . .
C18 C19 C14 119.6(10) . .
N2 C20 C18 123.8(10) . .
N2 C20 H20A 118.1 . .
C18 C20 H20A 118.1 . .
N2 C21 C22 108.6(7) . .
N2 C21 H21A 110.0 . .
C22 C21 H21A 110.0 . .
N2 C21 H21B 110.0 . .
C22 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C23 C22 C21 114.8(8) . .
C23 C22 H22A 108.6 . .
C21 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C21 C22 H22B 108.6 . .
H22A C22 H22B 107.5 . .
C22 C23 C24 112.6(8) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C23 C24 C23 114.2(11) 6_565 .
C23 C24 H24B 108.7 6_565 .
C23 C24 H24B 108.7 . .
C23 C24 H24C 108.7 6_565 .
C23 C24 H24C 108.7 . .
H24B C24 H24C 107.6 . .
O5 C25 H25A 109.5 . .
O5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O5 C26 C27 123.8(11) . .
O5 C26 C31 116.3(10) . .
C27 C26 C31 119.9(11) . .
C26 C27 C28 116.8(12) . .
C26 C27 H27A 121.6 . .
C28 C27 H27A 121.6 . .
C29 C28 C27 123.6(13) . .
C29 C28 H28A 118.2 . .
C27 C28 H28A 118.2 . .
C28 C29 C30 120.6(12) . .
C28 C29 H29A 119.7 . .
C30 C29 H29A 119.7 . .
C31 C30 C29 116.7(10) . .
C31 C30 C32 126.5(11) . .
C29 C30 C32 116.6(11) . .
O6 C31 C30 122.8(9) . .
O6 C31 C26 115.1(9) . .
C30 C31 C26 122.1(10) . .
N3 C32 C30 131.8(12) . .
N3 C32 H32A 114.1 . .
C30 C32 H32A 114.1 . .
N3 C33 C34 107.9(9) . .
N3 C33 H33A 110.1 . .
C34 C33 H33A 110.1 . .
N3 C33 H33B 110.1 . .
C34 C33 H33B 110.1 . .
H33A C33 H33B 108.4 . .
C35 C34 C33 112.3(10) . .
C35 C34 H34A 109.1 . .
C33 C34 H34A 109.1 . .
C35 C34 H34B 109.1 . .
C33 C34 H34B 109.1 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 113.4(11) . .
C34 C35 H35A 108.9 . .
C36 C35 H35A 108.9 . .
C34 C35 H35B 108.9 . .
C36 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
C35 C36 C35 117.6(14) . 6_565
C35 C36 H36C 107.9 . .
C35 C36 H36C 107.9 6_565 .
C35 C36 H36D 107.9 . .
C35 C36 H36D 107.9 6_565 .
H36C C36 H36D 107.2 . .
O7 C37 H37A 109.5 . .
O7 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O7 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C96 120.1(11) . .
C39 C38 O7 124.1(10) . .
C96 C38 O7 115.8(9) . .
C40 C39 C38 119.0(11) . .
C40 C39 H39A 120.5 . .
C38 C39 H39A 120.5 . .
C41 C40 C39 118.7(11) . .
C41 C40 H40A 120.6 . .
C39 C40 H40A 120.6 . .
C40 C41 C42 124.2(11) . .
C40 C41 H41A 117.9 . .
C42 C41 H41A 117.9 . .
C96 C42 C41 117.6(9) . .
C96 C42 C43 122.2(9) . .
C41 C42 C43 120.1(10) . .
N4 C43 C42 129.0(10) . .
N4 C43 H43A 115.5 . .
C42 C43 H43A 115.5 . .
C45 C44 N4 108.2(8) . .
C45 C44 H44A 110.1 . .
N4 C44 H44A 110.1 . .
C45 C44 H44B 110.1 . .
N4 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
C44 C45 C46 112.9(8) . .
C44 C45 H45A 109.0 . .
C46 C45 H45A 109.0 . .
C44 C45 H45B 109.0 . .
C46 C45 H45B 109.0 . .
H45A C45 H45B 107.8 . .
C47 C46 C45 110.0(9) . .
C47 C46 H46A 109.7 . .
C45 C46 H46A 109.7 . .
C47 C46 H46B 109.7 . .
C45 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C46 C47 C46 113.7(12) 6_565 .
C46 C47 H47B 108.8 6_565 .
C46 C47 H47B 108.8 . .
C46 C47 H47C 108.8 6_565 .
C46 C47 H47C 108.8 . .
H47B C47 H47C 107.7 . .
O9 C48 H48A 109.5 . .
O9 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O9 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O9 C49 C54 115.3(12) . .
O9 C49 C50 126.6(14) . .
C54 C49 C50 118.1(15) . .
C51 C50 C49 120.0(17) . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C52 C51 C50 125(2) . .
C52 C51 H51A 117.4 . .
C50 C51 H51A 117.4 . .
C51 C52 C53 118.2(17) . .
C51 C52 H52A 120.9 . .
C53 C52 H52A 120.9 . .
C55 C53 C54 124.8(12) . .
C55 C53 C52 116.8(13) . .
C54 C53 C52 118.3(13) . .
O10 C54 C49 116.7(12) . .
O10 C54 C53 123.4(11) . .
C49 C54 C53 119.9(12) . .
N5 C55 C53 125.8(13) . .
N5 C55 H55A 117.1 . .
C53 C55 H55A 117.1 . .
C57 C56 N5 103.8(13) . .
C57 C56 H56A 111.0 . .
N5 C56 H56A 111.0 . .
C57 C56 H56B 111.0 . .
N5 C56 H56B 111.0 . .
H56A C56 H56B 109.0 . .
C56 C57 C58 103.6(16) . .
C56 C57 H57A 111.0 . .
C58 C57 H57A 111.0 . .
C56 C57 H57B 111.0 . .
C58 C57 H57B 111.0 . .
H57A C57 H57B 109.0 . .
C57 C58 C59 92.3(11) . .
C57 C58 H58B 113.2 . .
C59 C58 H58B 113.2 . .
C57 C58 H58A 113.2 . .
C59 C58 H58A 113.2 . .
H58B C58 H58A 110.6 . .
C58 C59 C58 97(2) . 6_565
C58 C59 H59B 112.3 . .
C58 C59 H59B 112.3 6_565 .
C58 C59 H59C 112.3 . .
C58 C59 H59C 112.3 6_565 .
H59B C59 H59C 109.9 . .
O11 C60 H60A 109.5 . .
O11 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O11 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O11 C61 C62 125.0(11) . .
O11 C61 C66 115.3(9) . .
C62 C61 C66 119.5(11) . .
C63 C62 C61 119.5(12) . .
C63 C62 H62A 120.3 . .
C61 C62 H62A 120.3 . .
C64 C63 C62 124.1(12) . .
C64 C63 H63A 117.9 . .
C62 C63 H63A 117.9 . .
C63 C64 C65 120.6(13) . .
C63 C64 H64A 119.7 . .
C65 C64 H64A 119.7 . .
C66 C65 C67 122.5(11) . .
C66 C65 C64 118.6(12) . .
C67 C65 C64 119.0(11) . .
O12 C66 C65 126.9(10) . .
O12 C66 C61 115.3(10) . .
C65 C66 C61 117.7(10) . .
N6 C67 C65 131.3(11) . .
N6 C67 H67A 114.4 . .
C65 C67 H67A 114.4 . .
N6 C68 C69 113.7(9) . .
N6 C68 H68A 108.8 . .
C69 C68 H68A 108.8 . .
N6 C68 H68B 108.8 . .
C69 C68 H68B 108.8 . .
H68A C68 H68B 107.7 . .
C70 C69 C68 117.4(12) . .
C70 C69 H69A 107.9 . .
C68 C69 H69A 107.9 . .
C70 C69 H69B 107.9 . .
C68 C69 H69B 107.9 . .
H69A C69 H69B 107.2 . .
C69 C70 C71 104.6(10) . .
C69 C70 H70A 110.8 . .
C71 C70 H70A 110.8 . .
C69 C70 H70B 110.8 . .
C71 C70 H70B 110.8 . .
H70A C70 H70B 108.9 . .
C70 C71 C70 110.1(18) . 6_565
C70 C71 H71B 109.6 . .
C70 C71 H71B 109.6 6_565 .
C70 C71 H71C 109.6 . .
C70 C71 H71C 109.6 6_565 .
H71B C71 H71C 108.1 . .
C73 C72 H72A 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C73 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O14 C73 O13 124.4(10) . .
O14 C73 C72 121.1(11) . .
O13 C73 C72 114.4(11) . .
C75 C74 H74A 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C75 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O15 C75 O16 126.0(9) . .
O15 C75 C74 118.2(9) . .
O16 C75 C74 115.8(9) . .
C77 C76 H76A 109.5 . .
C77 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C77 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O20 C77 O19 117.3(9) . .
O20 C77 C76 121.6(9) . .
O19 C77 C76 121.0(8) . .
C79 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C79 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O17 C79 O18 122.7(10) . .
O17 C79 C78 119.5(10) . .
O18 C79 C78 117.7(8) . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O21 C81 O22 120.6(10) . .
O21 C81 C80 120.4(11) . .
O22 C81 C80 118.9(11) . .
O21 C81 Cd3 64.5(6) . .
O22 C81 Cd3 56.1(5) . .
C80 C81 Cd3 174.8(9) . .
C83 C82 H82A 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C83 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O23 C83 O24 120.5(9) . .
O23 C83 C82 120.8(9) . .
O24 C83 C82 118.4(9) . .
O23 C83 Cd3 62.8(5) . .
O24 C83 Cd3 57.8(5) . .
C82 C83 Cd3 172.2(7) . .
C85 C84 H84A 109.5 . .
C85 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C85 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O25 C85 O26 123.5(10) . .
O25 C85 C84 119.6(9) . .
O26 C85 C84 116.7(10) . .
C87 C86 H86A 109.5 . .
C87 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C87 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O28 C87 O27 127.1(10) . .
O28 C87 C86 114.4(11) . .
O27 C87 C86 118.5(11) . .
C89 C88 H88A 109.5 . .
C89 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C89 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O29 C89 O30 120.3(10) . .
O29 C89 C88 121.5(11) . .
O30 C89 C88 118.2(12) . .
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C91 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O32 C91 O31 118.8(8) . .
O32 C91 C90 119.5(10) . .
O31 C91 C90 121.7(10) . .
C93 C92 H92A 109.5 . .
C93 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C93 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
O34 C93 O33 125.8(19) . .
O34 C93 C92 121(2) . .
O33 C93 C92 112.9(19) . .
C95 C94 H94A 109.5 . .
C95 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C95 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O35 C95 O36 118.1(12) . 2
O35 C95 C94 116.4(13) . .
O36 C95 C94 125.5(13) 2 .
O35 C95 Cd6 56.5(7) . .
O36 C95 Cd6 62.0(6) 2 .
C94 C95 Cd6 170.5(11) . .
C42 C96 C38 120.2(9) . .
C42 C96 O8 127.6(9) . .
C38 C96 O8 112.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.296(6) .
Er1 O16 2.297(6) .
Er1 O4 2.310(7) .
Er1 O14 2.312(8) .
Er1 O19 2.368(6) .
Er1 O17 2.383(7) .
Er1 N2 2.559(9) .
Er1 O1 2.575(6) .
Er1 Cd2 3.6720(9) .
Er2 O8 2.263(7) .
Er2 O28 2.275(7) .
Er2 O10 2.304(6) .
Er2 O26 2.326(6) .
Er2 O29 2.344(7) .
Er2 O31 2.372(7) .
Er2 O7 2.568(7) .
Er2 N5 2.597(10) .
Er2 Cd5 3.6682(9) .
Cd1 O13 2.251(7) .
Cd1 O2 2.255(7) .
Cd1 O15 2.284(7) .
Cd1 N1 2.321(8) .
Cd1 O32 2.360(7) 2
Cd1 O36 2.400(8) .
Cd2 O6 2.231(6) .
Cd2 N3 2.233(9) .
Cd2 O18 2.262(7) .
Cd2 O4 2.272(7) .
Cd2 O19 2.313(7) .
Cd2 O3 2.542(7) .
Cd2 O20 2.631(7) .
Cd3 O6 2.231(7) .
Cd3 O22 2.276(7) .
Cd3 O18 2.297(7) .
Cd3 O24 2.297(7) .
Cd3 O23 2.407(6) .
Cd3 O21 2.463(8) .
Cd3 O5 2.473(7) .
Cd3 C83 2.707(10) .
Cd3 C81 2.727(11) .
Cd4 O25 2.257(7) .
Cd4 O8 2.288(6) .
Cd4 O27 2.300(6) .
Cd4 N4 2.317(9) .
Cd4 O20 2.330(6) .
Cd4 O23 2.385(6) .
Cd5 O12 2.223(7) .
Cd5 N6 2.238(9) .
Cd5 O30 2.247(8) .
Cd5 O10 2.268(8) .
Cd5 O31 2.311(6) .
Cd5 O9 2.519(8) .
Cd5 O32 2.575(6) .
Cd6 O33 2.271(12) .
Cd6 O12 2.281(7) .
Cd6 O35 2.285(11) .
Cd6 O30 2.303(8) .
Cd6 O36 2.413(8) 2
Cd6 O11 2.479(9) .
Cd6 C95 2.733(14) .
N1 C8 1.300(13) .
N1 C9 1.477(12) .
N2 C20 1.261(13) .
N2 C21 1.481(12) .
N3 C32 1.299(14) .
N3 C33 1.455(13) .
N4 C43 1.245(12) .
N4 C44 1.498(12) .
N5 C55 1.266(16) .
N5 C56 1.508(18) .
N6 C67 1.269(13) .
N6 C68 1.447(13) .
O1 C2 1.394(12) .
O1 C1 1.396(12) .
O2 C7 1.319(12) .
O3 C13 1.408(14) .
O3 C14 1.414(13) .
O4 C19 1.352(12) .
O5 C26 1.355(13) .
O5 C25 1.400(11) .
O6 C31 1.381(12) .
O7 C38 1.410(13) .
O7 C37 1.455(12) .
O8 C96 1.396(11) .
O9 C49 1.318(17) .
O9 C48 1.506(16) .
O10 C54 1.363(13) .
O11 C61 1.334(14) .
O11 C60 1.392(13) .
O12 C66 1.267(12) .
O13 C73 1.298(13) .
O14 C73 1.220(13) .
O15 C75 1.245(12) .
O16 C75 1.279(11) .
O17 C79 1.248(11) .
O18 C79 1.267(13) .
O19 C77 1.291(11) .
O20 C77 1.251(10) .
O21 C81 1.227(14) .
O22 C81 1.272(14) .
O23 C83 1.256(11) .
O24 C83 1.273(11) .
O25 C85 1.239(12) .
O26 C85 1.244(11) .
O27 C87 1.256(12) .
O28 C87 1.224(12) .
O29 C89 1.251(13) .
O30 C89 1.274(13) .
O31 C91 1.254(11) .
O32 C91 1.238(11) .
O32 Cd1 2.360(7) 2
O33 C93 1.31(2) .
O34 C93 1.22(2) .
O35 C95 1.336(16) .
O36 C95 1.341(15) 2
O36 Cd6 2.413(8) 2
O36 H36A 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.361(15) .
C2 C7 1.451(15) .
C3 C4 1.370(16) .
C3 H3A 0.9300 .
C4 C5 1.378(16) .
C4 H4A 0.9300 .
C5 C6 1.377(14) .
C5 H5A 0.9300 .
C6 C7 1.413(13) .
C6 C8 1.420(14) .
C8 H8A 0.9300 .
C9 C10 1.522(13) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.558(13) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.502(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C11 1.503(12) 6_565
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.363(15) .
C14 C19 1.416(15) .
C15 C16 1.423(17) .
C15 H15A 0.9300 .
C16 C17 1.345(18) .
C16 H16A 0.9300 .
C17 C18 1.442(16) .
C17 H17A 0.9300 .
C18 C19 1.364(14) .
C18 C20 1.431(15) .
C20 H20A 0.9300 .
C21 C22 1.527(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.501(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.518(12) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C23 1.518(12) 6_565
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.363(15) .
C26 C31 1.450(14) .
C27 C28 1.408(18) .
C27 H27A 0.9300 .
C28 C29 1.368(17) .
C28 H28A 0.9300 .
C29 C30 1.402(17) .
C29 H29A 0.9300 .
C30 C31 1.383(16) .
C30 C32 1.437(16) .
C32 H32A 0.9300 .
C33 C34 1.507(16) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.503(16) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.508(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C35 1.508(14) 6_565
C36 H36C 0.9700 .
C36 H36D 0.9700 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C39 1.393(15) .
C38 C96 1.394(13) .
C39 C40 1.371(16) .
C39 H39A 0.9300 .
C40 C41 1.336(14) .
C40 H40A 0.9300 .
C41 C42 1.381(14) .
C41 H41A 0.9300 .
C42 C96 1.348(14) .
C42 C43 1.469(14) .
C43 H43A 0.9300 .
C44 C45 1.458(14) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.570(14) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.534(12) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C46 1.534(12) 6_565
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C54 1.409(18) .
C49 C50 1.439(19) .
C50 C51 1.33(2) .
C50 H50A 0.9300 .
C51 C52 1.32(2) .
C51 H51A 0.9300 .
C52 C53 1.473(18) .
C52 H52A 0.9300 .
C53 C55 1.405(19) .
C53 C54 1.411(17) .
C55 H55A 0.9300 .
C56 C57 1.49(2) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.532(10) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.549(10) .
C58 H58B 0.9700 .
C58 H58A 0.9700 .
C59 C58 1.549(10) 6_565
C59 H59B 0.9700 .
C59 H59C 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.395(16) .
C61 C66 1.479(15) .
C62 C63 1.343(16) .
C62 H62A 0.9300 .
C63 C64 1.332(17) .
C63 H63A 0.9300 .
C64 C65 1.438(16) .
C64 H64A 0.9300 .
C65 C66 1.405(15) .
C65 C67 1.426(16) .
C67 H67A 0.9300 .
C68 C69 1.511(9) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.487(18) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.530(7) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C70 1.530(7) 6_565
C71 H71B 0.9700 .
C71 H71C 0.9700 .
C72 C73 1.485(15) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C74 C75 1.522(14) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C76 C77 1.476(14) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C78 C79 1.511(14) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C80 C81 1.511(9) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C82 C83 1.458(14) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C84 C85 1.502(15) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C86 C87 1.508(17) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C88 C89 1.463(16) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C90 C91 1.508(13) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C92 C93 1.52(2) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C94 C95 1.487(19) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 O36 1.341(15) 2
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 -0.002 0.000 -0.002 8411 2693 ' '
2 -0.014 0.500 0.488 8411 2693 ' '
3 0.000 0.500 0.000 747 271 ' '
4 0.500 0.000 1.000 747 271 ' '
