#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:16:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236953.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_7236953
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         'C360 H468 Cd22 Er8 N24 O138'
_chemical_formula_sum            'C360 H468 Cd22 Er8 N24 O138'
_chemical_formula_weight         11150.46
_chemical_name_systematic        cluster-4
_chemical_properties_physical    ', Heat-sensitive'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.891(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.7784(11)
_cell_length_b                   40.9518(17)
_cell_length_c                   27.8972(14)
_cell_measurement_reflns_used    6598
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.6590
_cell_measurement_theta_min      1.2651
_cell_volume                     26267(2)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_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    0.3372
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6998
_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    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11000
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.181
_refine_diff_density_min         -4.145
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2482
_refine_ls_number_reflns         44498
_refine_ls_number_restraints     1673
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0914
_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)+(0.1907P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                23917
_reflns_number_total             44498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc04101b2.cif
_cod_data_source_block           cluster-4
_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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7236953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.54558(5) 0.112912(19) 0.22903(4) 0.0414(3) Uani 1 1 d U
Er2 Er 0.17810(5) -0.00978(2) 0.18152(5) 0.0513(3) Uani 1 1 d U
Er3 Er 0.17329(5) 0.10620(2) 0.50001(5) 0.0532(3) Uani 1 1 d U
Er4 Er 0.54143(5) 0.229059(19) 0.55021(5) 0.0450(3) Uani 1 1 d U
Cd1 Cd 0.46548(6) 0.05984(2) 0.11828(6) 0.0278(3) Uani 1 1 d U
Cd2 Cd 0.32302(7) 0.08337(3) 0.03654(7) 0.0394(4) Uani 1 1 d U
Cd3 Cd 0.31853(6) 0.01682(3) 0.16212(6) 0.0286(3) Uani 1 1 d U
Cd4 Cd 0.06509(7) -0.01318(3) 0.23783(9) 0.0533(6) Uani 1 1 d U
Cd5 Cd 0.13693(6) 0.04427(3) 0.38622(7) 0.0368(4) Uani 1 1 d U
Cd6 Cd 0.23635(7) 0.16930(3) 0.60090(7) 0.0371(4) Uani 1 1 d U
Cd7 Cd 0.24530(8) 0.25115(3) 0.56207(7) 0.0468(5) Uani 1 1 d U
Cd8 Cd 0.41042(6) 0.19520(2) 0.57922(6) 0.0282(3) Uani 1 1 d U
Cd9 Cd 0.64697(7) 0.24393(3) 0.48715(6) 0.0345(4) Uani 1 1 d U
Cd10 Cd 0.59512(10) 0.27344(3) 0.35758(8) 0.0578(6) Uani 1 1 d U
Cd11 Cd 0.59432(6) 0.16444(2) 0.35582(5) 0.0245(3) Uani 1 1 d U
N1 N 0.6470(7) 0.1069(3) 0.2273(7) 0.030(3) Uani 1 1 d U
N2 N 0.5080(8) 0.0150(3) 0.1021(7) 0.037(4) Uani 1 1 d U
N3 N 0.3361(8) -0.0246(3) 0.1129(7) 0.035(4) Uani 1 1 d U
N4 N 0.1645(8) -0.0658(3) 0.1357(8) 0.040(4) Uani 1 1 d U
N5 N 0.0483(8) -0.0642(3) 0.2634(7) 0.040(4) Uani 1 1 d U
N6 N 0.0762(8) 0.0060(3) 0.4033(7) 0.039(4) Uani 1 1 d U
N7 N 0.1246(9) 0.0670(4) 0.5467(8) 0.049(4) Uani 1 1 d U
N8 N 0.2696(8) 0.1560(3) 0.6854(7) 0.038(4) Uani 1 1 d U
N9 N 0.4364(7) 0.2049(3) 0.6664(7) 0.031(4) Uani 1 1 d U
N10 N 0.6028(8) 0.2423(3) 0.6459(7) 0.039(4) Uani 1 1 d U
N11 N 0.7407(9) 0.2305(4) 0.5251(8) 0.050(4) Uani 1 1 d U
N12 N 0.6914(7) 0.1730(3) 0.3736(7) 0.031(3) Uani 1 1 d U
O1 O 0.4887(7) 0.0921(3) 0.0494(6) 0.044(3) Uani 1 1 d U
O2 O 0.5440(6) 0.0912(2) 0.1471(6) 0.036(3) Uani 1 1 d U
O3 O 0.2907(7) 0.0372(3) -0.0220(8) 0.060(4) Uani 1 1 d U
O4 O 0.3895(6) 0.0454(3) 0.0488(6) 0.037(3) Uani 1 1 d U
O5 O 0.1178(7) -0.0017(3) 0.0822(7) 0.049(4) Uani 1 1 d U
O6 O 0.2289(6) -0.0071(2) 0.1249(6) 0.034(3) Uani 1 1 d U
O7 O -0.0213(8) -0.0194(4) 0.1567(9) 0.070(5) Uani 1 1 d U
O8 O 0.0849(7) -0.0325(3) 0.1689(7) 0.049(4) Uani 1 1 d U
O9 O -0.0777(9) 0.0330(5) 0.2906(9) 0.083(6) Uani 1 1 d U
O10 O -0.0031(8) 0.0006(3) 0.2665(8) 0.067(4) Uani 1 1 d U
O11 O 0.0643(7) 0.1261(3) 0.4639(8) 0.057(4) Uani 1 1 d U
O12 O 0.1015(6) 0.0727(3) 0.4376(7) 0.045(4) Uani 1 1 d U
O13 O 0.1435(7) 0.1896(3) 0.6093(7) 0.055(4) Uani 1 1 d U
O14 O 0.1625(7) 0.1334(3) 0.5729(7) 0.048(4) Uani 1 1 d U
O15 O 0.3027(7) 0.2794(3) 0.6413(7) 0.052(4) Uani 1 1 d U
O16 O 0.2661(7) 0.2183(3) 0.6317(6) 0.046(3) Uani 1 1 d U
O17 O 0.5110(7) 0.2893(3) 0.5649(6) 0.045(3) Uani 1 1 d U
O18 O 0.4773(6) 0.2360(2) 0.5938(5) 0.029(3) Uani 1 1 d U
O19 O 0.6667(7) 0.3028(3) 0.5100(6) 0.046(4) Uani 1 1 d U
O20 O 0.6269(6) 0.2594(3) 0.5580(5) 0.033(3) Uani 1 1 d U
O21 O 0.6792(8) 0.2719(3) 0.3337(7) 0.052(4) Uani 1 1 d U
O22 O 0.6757(6) 0.2554(3) 0.4216(6) 0.039(3) Uani 1 1 d U
O23 O 0.5591(7) 0.1650(3) 0.1785(6) 0.044(3) Uani 1 1 d U
O24 O 0.6000(6) 0.1563(2) 0.2749(5) 0.030(3) Uani 1 1 d U
O25 O 0.4506(6) 0.1315(3) 0.1709(6) 0.035(3) Uani 1 1 d U
O26 O 0.3975(6) 0.0979(3) 0.1101(6) 0.037(3) Uani 1 1 d U
O27 O 0.4906(6) 0.0611(2) 0.2068(5) 0.031(3) Uani 1 1 d U
O28 O 0.4124(6) 0.0326(3) 0.1748(6) 0.038(3) Uani 1 1 d U
O29 O 0.3343(9) 0.1411(4) 0.0193(9) 0.076(5) Uani 1 1 d U
O30 O 0.3037(10) 0.1067(5) -0.0479(10) 0.087(6) Uani 1 1 d U
O31 O 0.2834(7) 0.0540(3) 0.0911(7) 0.047(4) Uani 1 1 d U
O32 O 0.2337(6) 0.0913(3) 0.0366(7) 0.047(4) Uani 1 1 d U
O33 O 0.3136(6) 0.0615(3) 0.2071(6) 0.041(3) Uani 1 1 d U
O34 O 0.2445(7) 0.0337(3) 0.2184(6) 0.046(4) Uani 1 1 d U
O35 O 0.3473(6) -0.0156(3) 0.2353(6) 0.038(3) Uani 1 1 d U
O36 O 0.2635(6) -0.0365(3) 0.2335(6) 0.036(3) Uani 1 1 d U
O37 O 0.1174(7) 0.0385(3) 0.1731(7) 0.051(4) Uani 1 1 d U
O38 O 0.0633(9) 0.0404(4) 0.2198(9) 0.078(5) Uani 1 1 d U
O39 O 0.1641(7) -0.0126(3) 0.2620(7) 0.054(4) Uani 1 1 d U
O40 O 0.1399(7) 0.0065(3) 0.3212(8) 0.056(4) Uani 1 1 d U
O41 O 0.1868(7) 0.0798(3) 0.3557(7) 0.051(4) Uani 1 1 d U
O42 O 0.2087(6) 0.1039(3) 0.4327(6) 0.041(3) Uani 1 1 d U
O43 O 0.2195(6) 0.0250(3) 0.4506(7) 0.040(3) Uani 1 1 d U
O44 O 0.2312(7) 0.0589(3) 0.5149(7) 0.048(4) Uani 1 1 d U
O45 O 0.1718(7) 0.1612(3) 0.4723(7) 0.052(4) Uani 1 1 d U
O46 O 0.2173(7) 0.2003(3) 0.5296(6) 0.043(3) Uani 1 1 d U
O47 O 0.2668(6) 0.1278(3) 0.5602(5) 0.033(3) Uani 1 1 d U
O48 O 0.3353(5) 0.1620(2) 0.5870(5) 0.025(3) Uani 1 1 d U
O49 O 0.1472(12) 0.2644(6) 0.4930(11) 0.110(7) Uani 1 1 d U
O50 O 0.1731(10) 0.2823(5) 0.5693(10) 0.082(6) Uani 1 1 d U
O51 O 0.3720(6) 0.1837(3) 0.4933(5) 0.033(3) Uani 1 1 d U
O52 O 0.4611(6) 0.1977(3) 0.4975(6) 0.035(3) Uani 1 1 d U
O53 O 0.2882(8) 0.2801(4) 0.5168(8) 0.066(5) Uani 1 1 d U
O54 O 0.3389(6) 0.2374(3) 0.5533(6) 0.039(3) Uani 1 1 d U
O55 O 0.4759(6) 0.1534(3) 0.5956(6) 0.037(3) Uani 1 1 d U
O56 O 0.5549(6) 0.1774(2) 0.5893(5) 0.032(3) Uani 1 1 d U
O57 O 0.5064(6) 0.2566(3) 0.4667(7) 0.045(4) Uani 1 1 d U
O58 O 0.5633(7) 0.2602(3) 0.4229(6) 0.040(3) Uani 1 1 d U
O59 O 0.5958(6) 0.2006(3) 0.5043(6) 0.042(3) Uani 1 1 d U
O60 O 0.6158(6) 0.1855(3) 0.4382(6) 0.037(3) Uani 1 1 d U
O61 O 0.5379(10) 0.2611(4) 0.2717(9) 0.080(5) Uani 1 1 d U
O62 O 0.5689(7) 0.2190(3) 0.3276(6) 0.042(3) Uani 1 1 d U
O63 O 0.5002(6) 0.1607(3) 0.3473(6) 0.034(3) Uani 1 1 d U
O64 O 0.4946(6) 0.1264(3) 0.2829(6) 0.039(3) Uani 1 1 d U
O65 O 0.6058(6) 0.1112(2) 0.3808(5) 0.031(3) Uani 1 1 d U
O66 O 0.5924(6) 0.0837(3) 0.3088(6) 0.037(3) Uani 1 1 d U
O67 O 0.0541(8) 0.0639(5) 0.3168(8) 0.076(5) Uani 1 1 d U
H67A H 0.0355 0.0484 0.3001 0.115 Uiso 1 1 calc R
O68 O 0.5343(12) 0.3200(6) 0.3481(12) 0.120(8) Uani 1 1 d U
H68A H 0.5514 0.3336 0.3700 0.181 Uiso 1 1 calc R
O69 O 0.6140(12) 0.3269(5) 0.3553(11) 0.112(8) Uani 1 1 d U
H69D H 0.5833 0.3372 0.3448 0.135 Uiso 1 1 calc R
C1 C 0.4540(11) 0.0941(5) -0.0027(10) 0.051(5) Uani 1 1 d U
H1A H 0.4782 0.0943 -0.0228 0.061 Uiso 1 1 calc R
H1B H 0.4315 0.1139 -0.0091 0.077 Uiso 1 1 calc R
H1C H 0.4284 0.0756 -0.0124 0.077 Uiso 1 1 calc R
C2 C 0.5418(10) 0.1035(4) 0.0636(8) 0.037(4) Uani 1 1 d U
C3 C 0.5679(11) 0.1166(4) 0.0316(10) 0.048(5) Uani 1 1 d U
H3A H 0.5470 0.1177 -0.0038 0.057 Uiso 1 1 calc R
C4 C 0.6220(12) 0.1275(5) 0.0507(11) 0.059(6) Uani 1 1 d U
H4A H 0.6376 0.1366 0.0282 0.071 Uiso 1 1 calc R
C5 C 0.6596(12) 0.1259(5) 0.1076(11) 0.056(6) Uani 1 1 d U
H5A H 0.6982 0.1327 0.1209 0.067 Uiso 1 1 calc R
C6 C 0.6309(9) 0.1133(3) 0.1384(8) 0.028(4) Uani 1 1 d U
C7 C 0.5733(10) 0.1028(4) 0.1189(9) 0.041(4) Uani 1 1 d U
C8 C 0.6682(9) 0.1119(3) 0.1913(9) 0.032(4) Uani 1 1 d U
H8A H 0.7080 0.1146 0.2006 0.039 Uiso 1 1 calc R
C9 C 0.6980(9) 0.1020(4) 0.2787(9) 0.036(4) Uani 1 1 d U
H9A H 0.7332 0.1112 0.2769 0.043 Uiso 1 1 calc R
H9B H 0.6901 0.1128 0.3063 0.043 Uiso 1 1 calc R
C10 C 0.7058(10) 0.0659(4) 0.2894(9) 0.043(5) Uani 1 1 d U
H10A H 0.7199 0.0558 0.2648 0.052 Uiso 1 1 calc R
H10B H 0.6685 0.0562 0.2849 0.052 Uiso 1 1 calc R
C11 C 0.7502(11) 0.0590(5) 0.3460(10) 0.048(5) Uani 1 1 d U
H11B H 0.7878 0.0684 0.3509 0.072 Uiso 1 1 calc R
H11C H 0.7363 0.0688 0.3710 0.072 Uiso 1 1 calc R
C12 C 0.2296(11) 0.0385(5) -0.0660(13) 0.077(8) Uani 1 1 d DU
H12B H 0.2215 0.0179 -0.0838 0.116 Uiso 1 1 calc R
H12C H 0.2289 0.0555 -0.0898 0.116 Uiso 1 1 calc R
H12D H 0.2007 0.0427 -0.0516 0.116 Uiso 1 1 calc R
C13 C 0.3311(9) 0.0140(4) -0.0189(9) 0.034(4) Uani 1 1 d U
C14 C 0.3196(9) -0.0127(4) -0.0541(10) 0.044(5) Uani 1 1 d DU
H14A H 0.2835 -0.0148 -0.0808 0.053 Uiso 1 1 calc R
C15 C 0.3613(11) -0.0343(5) -0.0480(11) 0.055(6) Uani 1 1 d U
H15A H 0.3537 -0.0525 -0.0693 0.066 Uiso 1 1 calc R
C16 C 0.4177(11) -0.0300(5) -0.0092(11) 0.052(5) Uani 1 1 d U
H16A H 0.4469 -0.0451 -0.0057 0.063 Uiso 1 1 calc R
C17 C 0.4287(9) -0.0037(4) 0.0228(8) 0.030(4) Uani 1 1 d U
C18 C 0.3816(10) 0.0192(4) 0.0175(8) 0.034(4) Uani 1 1 d U
C19 C 0.4872(10) -0.0037(4) 0.0633(10) 0.042(5) Uani 1 1 d U
H19A H 0.5124 -0.0196 0.0600 0.051 Uiso 1 1 calc R
C20 C 0.5691(9) 0.0084(4) 0.1378(9) 0.036(4) Uani 1 1 d U
H20A H 0.5907 -0.0012 0.1186 0.043 Uiso 1 1 calc R
H20B H 0.5879 0.0288 0.1526 0.043 Uiso 1 1 calc R
C21 C 0.5697(10) -0.0136(5) 0.1788(10) 0.047(5) Uani 1 1 d U
H21A H 0.5490 -0.0333 0.1633 0.056 Uiso 1 1 calc R
H21B H 0.5485 -0.0034 0.1979 0.056 Uiso 1 1 calc R
C22 C 0.6338(12) -0.0235(5) 0.2192(11) 0.061(6) Uani 1 1 d U
H22B H 0.6586 -0.0284 0.2002 0.091 Uiso 1 1 calc R
H22C H 0.6507 -0.0051 0.2418 0.091 Uiso 1 1 calc R
C23 C 0.0584(12) 0.0115(6) 0.0587(13) 0.070(7) Uani 1 1 d U
H23A H 0.0467 0.0117 0.0218 0.105 Uiso 1 1 calc R
H23B H 0.0576 0.0333 0.0709 0.105 Uiso 1 1 calc R
H23C H 0.0322 -0.0020 0.0681 0.105 Uiso 1 1 calc R
C24 C 0.1445(11) -0.0110(4) 0.0519(10) 0.046(5) Uani 1 1 d U
C25 C 0.1171(12) -0.0201(5) -0.0008(12) 0.060(6) Uani 1 1 d U
H25A H 0.0775 -0.0166 -0.0182 0.072 Uiso 1 1 calc R
C26 C 0.1501(14) -0.0344(6) -0.0264(13) 0.073(7) Uani 1 1 d U
H26A H 0.1313 -0.0422 -0.0598 0.087 Uiso 1 1 calc R
C27 C 0.2086(11) -0.0372(5) -0.0037(11) 0.053(6) Uani 1 1 d U
H27A H 0.2297 -0.0449 -0.0228 0.063 Uiso 1 1 calc R
C28 C 0.2389(11) -0.0282(4) 0.0503(10) 0.046(5) Uani 1 1 d U
C29 C 0.2047(11) -0.0149(4) 0.0755(9) 0.043(5) Uani 1 1 d U
C30 C 0.2991(9) -0.0343(4) 0.0683(8) 0.033(4) Uani 1 1 d U
H30A H 0.3134 -0.0460 0.0470 0.040 Uiso 1 1 calc R
C31 C 0.3939(9) -0.0391(4) 0.1271(9) 0.037(4) Uani 1 1 d U
H31A H 0.4236 -0.0228 0.1431 0.044 Uiso 1 1 calc R
H31B H 0.3992 -0.0474 0.0965 0.044 Uiso 1 1 calc R
C32 C 0.3991(9) -0.0682(4) 0.1665(9) 0.039(5) Uani 1 1 d U
H32B H 0.3901 -0.0597 0.1952 0.059 Uiso 1 1 calc R
H32C H 0.3699 -0.0845 0.1492 0.059 Uiso 1 1 calc R
C33 C -0.0850(14) -0.0153(8) 0.1479(16) 0.096(10) Uani 1 1 d U
H33A H -0.1076 -0.0151 0.1115 0.144 Uiso 1 1 calc R
H33B H -0.0904 0.0050 0.1629 0.144 Uiso 1 1 calc R
H33C H -0.0973 -0.0330 0.1639 0.144 Uiso 1 1 calc R
C34 C -0.0150(13) -0.0406(6) 0.1231(13) 0.067(7) Uani 1 1 d U
C35 C -0.0577(15) -0.0539(6) 0.0790(13) 0.086(9) Uani 1 1 d DU
H35A H -0.0968 -0.0488 0.0703 0.103 Uiso 1 1 calc R
C36 C -0.0393(15) -0.0756(6) 0.0474(14) 0.085(9) Uani 1 1 d DU
H36A H -0.0683 -0.0844 0.0186 0.102 Uiso 1 1 calc R
C37 C 0.0138(15) -0.0840(7) 0.0552(14) 0.086(9) Uani 1 1 d U
H37A H 0.0224 -0.0988 0.0337 0.103 Uiso 1 1 calc R
C38 C 0.0589(12) -0.0693(5) 0.0990(11) 0.055(6) Uani 1 1 d U
C39 C 0.0459(11) -0.0472(5) 0.1298(11) 0.053(6) Uani 1 1 d U
C40 C 0.1174(11) -0.0791(5) 0.1066(10) 0.050(5) Uani 1 1 d U
H40A H 0.1211 -0.0973 0.0881 0.060 Uiso 1 1 calc R
C41 C 0.2198(11) -0.0853(5) 0.1428(11) 0.055(6) Uani 1 1 d U
H41A H 0.2153 -0.0969 0.1113 0.067 Uiso 1 1 calc R
H41B H 0.2528 -0.0706 0.1508 0.067 Uiso 1 1 calc R
C42 C 0.2297(10) -0.1087(4) 0.1858(10) 0.047(5) Uani 1 1 d U
H42A H 0.1976 -0.1241 0.1765 0.056 Uiso 1 1 calc R
H42B H 0.2308 -0.0970 0.2164 0.056 Uiso 1 1 calc R
C43 C 0.2878(11) -0.1278(5) 0.1982(11) 0.056(6) Uani 1 1 d U
H43A H 0.3202 -0.1126 0.2075 0.067 Uiso 1 1 calc R
H43B H 0.2868 -0.1400 0.1681 0.067 Uiso 1 1 calc R
C44 C 0.2953(9) -0.1515(4) 0.2442(9) 0.038(4) Uani 1 1 d U
H44B H 0.2998 -0.1388 0.2747 0.056 Uiso 1 1 calc R
H44C H 0.2606 -0.1647 0.2359 0.056 Uiso 1 1 calc R
C45 C -0.1275(18) 0.0526(10) 0.2904(19) 0.129(14) Uani 1 1 d U
H45A H -0.1179 0.0753 0.2912 0.194 Uiso 1 1 calc R
H45B H -0.1363 0.0472 0.3201 0.194 Uiso 1 1 calc R
H45C H -0.1606 0.0480 0.2596 0.194 Uiso 1 1 calc R
C46 C -0.0839(13) -0.0023(6) 0.2880(13) 0.069(7) Uani 1 1 d U
C47 C -0.1259(18) -0.0142(9) 0.3026(18) 0.111(12) Uani 1 1 d U
H47A H -0.1524 -0.0017 0.3110 0.133 Uiso 1 1 calc R
C48 C -0.1234(16) -0.0499(8) 0.3034(17) 0.103(10) Uani 1 1 d U
H48A H -0.1459 -0.0617 0.3176 0.123 Uiso 1 1 calc R
C49 C -0.086(2) -0.0675(11) 0.282(2) 0.135(15) Uani 1 1 d U
H49A H -0.0958 -0.0886 0.2696 0.162 Uiso 1 1 calc R
C50 C -0.0352(11) -0.0531(5) 0.2801(11) 0.056(6) Uani 1 1 d U
C51 C -0.0399(11) -0.0173(5) 0.2804(11) 0.055(6) Uani 1 1 d U
C52 C 0.0070(11) -0.0722(5) 0.2701(10) 0.053(6) Uani 1 1 d U
H52A H 0.0005 -0.0946 0.2687 0.063 Uiso 1 1 calc R
C53 C 0.0870(11) -0.0909(5) 0.2566(9) 0.064(6) Uani 1 1 d DU
H53A H 0.1062 -0.0836 0.2339 0.077 Uiso 1 1 calc R
H53B H 0.0641 -0.1101 0.2414 0.077 Uiso 1 1 calc R
C54 C 0.1325(10) -0.0991(5) 0.3104(9) 0.056(6) Uani 1 1 d DU
H54B H 0.1558 -0.0799 0.3249 0.067 Uiso 1 1 calc R
H54A H 0.1129 -0.1055 0.3332 0.067 Uiso 1 1 calc R
C55 C 0.1701(14) -0.1256(7) 0.3067(10) 0.085(8) Uani 1 1 d DU
H55B H 0.2003 -0.1171 0.2960 0.102 Uiso 1 1 calc R
H55A H 0.1476 -0.1414 0.2811 0.102 Uiso 1 1 calc R
C56 C 0.1979(11) -0.1425(5) 0.3597(10) 0.060(6) Uani 1 1 d DU
H56A H 0.2162 -0.1259 0.3854 0.072 Uiso 1 1 calc R
H56B H 0.1671 -0.1523 0.3684 0.072 Uiso 1 1 calc R
C57 C 0.2434(15) -0.1690(7) 0.3637(17) 0.111(12) Uani 1 1 d DU
H57B H 0.2747 -0.1595 0.3555 0.167 Uiso 1 1 calc R
H57C H 0.2254 -0.1859 0.3385 0.167 Uiso 1 1 calc R
C58 C 0.0442(12) 0.1582(5) 0.4695(11) 0.060(6) Uani 1 1 d U
H58A H 0.0027 0.1591 0.4525 0.089 Uiso 1 1 calc R
H58B H 0.0617 0.1739 0.4542 0.089 Uiso 1 1 calc R
H58C H 0.0548 0.1630 0.5055 0.089 Uiso 1 1 calc R
C59 C 0.0211(10) 0.1011(4) 0.4445(10) 0.045(5) Uani 1 1 d U
C60 C -0.0312(10) 0.1030(5) 0.4456(10) 0.050(5) Uani 1 1 d U
H60A H -0.0455 0.1226 0.4528 0.060 Uiso 1 1 calc R
C61 C -0.0650(11) 0.0745(5) 0.4357(11) 0.057(6) Uani 1 1 d U
H61A H -0.1011 0.0744 0.4388 0.068 Uiso 1 1 calc R
C62 C -0.0435(11) 0.0465(5) 0.4212(11) 0.055(6) Uani 1 1 d U
H62A H -0.0678 0.0285 0.4096 0.066 Uiso 1 1 calc R
C63 C 0.0120(10) 0.0446(5) 0.4234(11) 0.050(5) Uani 1 1 d U
C64 C 0.0471(10) 0.0714(4) 0.4332(10) 0.043(5) Uani 1 1 d U
C65 C 0.0326(11) 0.0136(4) 0.4135(10) 0.049(5) Uani 1 1 d U
H65A H 0.0094 -0.0040 0.4147 0.059 Uiso 1 1 calc R
C66 C 0.0893(9) -0.0294(4) 0.3983(9) 0.037(4) Uani 1 1 d U
H66A H 0.0540 -0.0423 0.3891 0.044 Uiso 1 1 calc R
H66B H 0.1050 -0.0321 0.3715 0.044 Uiso 1 1 calc R
C67 C 0.1324(9) -0.0405(3) 0.4490(8) 0.033(4) Uani 1 1 d U
H67B H 0.1174 -0.0357 0.4757 0.040 Uiso 1 1 calc R
H67C H 0.1680 -0.0281 0.4566 0.040 Uiso 1 1 calc R
C68 C 0.1474(11) -0.0782(4) 0.4511(10) 0.048(5) Uani 1 1 d U
H68B H 0.1126 -0.0910 0.4453 0.057 Uiso 1 1 calc R
H68C H 0.1619 -0.0835 0.4241 0.057 Uiso 1 1 calc R
C69 C 0.1936(9) -0.0866(4) 0.5040(8) 0.036(4) Uani 1 1 d U
H69B H 0.2291 -0.0749 0.5085 0.043 Uiso 1 1 calc R
H69C H 0.1802 -0.0795 0.5309 0.043 Uiso 1 1 calc R
C70 C 0.2063(10) -0.1229(4) 0.5099(9) 0.037(4) Uani 1 1 d U
H70A H 0.1706 -0.1348 0.5046 0.045 Uiso 1 1 calc R
H70B H 0.2208 -0.1300 0.4837 0.045 Uiso 1 1 calc R
C71 C 0.2502(10) -0.1307(4) 0.5622(9) 0.038(4) Uani 1 1 d U
H71A H 0.2355 -0.1235 0.5882 0.045 Uiso 1 1 calc R
H71B H 0.2856 -0.1186 0.5674 0.045 Uiso 1 1 calc R
C72 C 0.2647(9) -0.1677(3) 0.5696(8) 0.031(4) Uani 1 1 d U
H72B H 0.2818 -0.1749 0.5453 0.047 Uiso 1 1 calc R
H72C H 0.2295 -0.1802 0.5636 0.047 Uiso 1 1 calc R
C73 C 0.1339(12) 0.2200(5) 0.6293(11) 0.061(6) Uani 1 1 d U
H73A H 0.0932 0.2252 0.6148 0.091 Uiso 1 1 calc R
H73B H 0.1557 0.2367 0.6204 0.091 Uiso 1 1 calc R
H73C H 0.1464 0.2185 0.6662 0.091 Uiso 1 1 calc R
C74 C 0.1024(12) 0.1648(5) 0.6064(12) 0.061(6) Uani 1 1 d U
C75 C 0.0569(12) 0.1675(6) 0.6207(12) 0.064(6) Uani 1 1 d U
H75A H 0.0499 0.1875 0.6329 0.077 Uiso 1 1 calc R
C76 C 0.0216(14) 0.1431(6) 0.6183(14) 0.080(8) Uani 1 1 d U
H76A H -0.0088 0.1460 0.6299 0.095 Uiso 1 1 calc R
C77 C 0.0295(12) 0.1125(6) 0.5981(13) 0.069(7) Uani 1 1 d U
H77A H 0.0039 0.0952 0.5944 0.083 Uiso 1 1 calc R
C78 C 0.0799(11) 0.1094(5) 0.5835(10) 0.051(5) Uani 1 1 d U
C79 C 0.1168(13) 0.1357(6) 0.5873(13) 0.070(7) Uani 1 1 d U
C80 C 0.0880(11) 0.0759(5) 0.5674(11) 0.055(6) Uani 1 1 d U
H80A H 0.0646 0.0597 0.5727 0.066 Uiso 1 1 calc R
C81 C 0.1345(11) 0.0331(5) 0.5457(11) 0.050(5) Uani 1 1 d U
H81A H 0.1440 0.0277 0.5159 0.060 Uiso 1 1 calc R
H81B H 0.0996 0.0212 0.5429 0.060 Uiso 1 1 calc R
C82 C 0.1825(11) 0.0235(5) 0.5931(11) 0.053(6) Uani 1 1 d U
H82A H 0.2164 0.0366 0.5965 0.064 Uiso 1 1 calc R
H82B H 0.1718 0.0283 0.6224 0.064 Uiso 1 1 calc R
C83 C 0.1980(10) -0.0109(4) 0.5947(10) 0.047(5) Uani 1 1 d U
H83A H 0.2123 -0.0152 0.5673 0.056 Uiso 1 1 calc R
H83B H 0.1632 -0.0239 0.5877 0.056 Uiso 1 1 calc R
C84 C 0.2447(10) -0.0224(4) 0.6467(10) 0.046(5) Uani 1 1 d U
H84B H 0.2822 -0.0138 0.6492 0.069 Uiso 1 1 calc R
H84C H 0.2357 -0.0130 0.6748 0.069 Uiso 1 1 calc R
C85 C 0.3092(11) 0.3135(4) 0.6477(11) 0.050(5) Uani 1 1 d U
H85A H 0.3411 0.3183 0.6793 0.074 Uiso 1 1 calc R
H85B H 0.2741 0.3227 0.6489 0.074 Uiso 1 1 calc R
H85C H 0.3167 0.3228 0.6192 0.074 Uiso 1 1 calc R
C86 C 0.3176(10) 0.2604(4) 0.6877(9) 0.042(5) Uani 1 1 d U
C87 C 0.3510(10) 0.2726(4) 0.7356(9) 0.042(5) Uani 1 1 d U
H87A H 0.3670 0.2934 0.7394 0.050 Uiso 1 1 calc R
C88 C 0.3595(11) 0.2535(5) 0.7766(11) 0.055(6) Uani 1 1 d U
H88A H 0.3749 0.2626 0.8094 0.066 Uiso 1 1 calc R
C89 C 0.3462(11) 0.2204(5) 0.7719(10) 0.053(6) Uani 1 1 d U
H89A H 0.3594 0.2068 0.8007 0.063 Uiso 1 1 calc R
C90 C 0.3117(10) 0.2073(4) 0.7218(10) 0.042(5) Uani 1 1 d U
C91 C 0.2973(10) 0.2280(5) 0.6800(10) 0.048(5) Uani 1 1 d U
C92 C 0.2928(10) 0.1736(5) 0.7214(10) 0.046(5) Uani 1 1 d U
H92A H 0.2999 0.1645 0.7537 0.055 Uiso 1 1 calc R
C93 C 0.2592(10) 0.1213(4) 0.6970(9) 0.045(5) Uani 1 1 d U
H93A H 0.2515 0.1205 0.7286 0.054 Uiso 1 1 calc R
H93B H 0.2254 0.1128 0.6692 0.054 Uiso 1 1 calc R
C94 C 0.3099(13) 0.1012(6) 0.7026(13) 0.073(7) Uani 1 1 d U
H94A H 0.3446 0.1123 0.7253 0.087 Uiso 1 1 calc R
H94B H 0.3130 0.0990 0.6691 0.087 Uiso 1 1 calc R
C95 C 0.3079(9) 0.0676(6) 0.7239(12) 0.071(7) Uani 1 1 d DU
H95A H 0.2840 0.0536 0.6961 0.085 Uiso 1 1 calc R
H95B H 0.2898 0.0690 0.7492 0.085 Uiso 1 1 calc R
C96 C 0.3686(9) 0.0520(5) 0.7495(10) 0.058(6) Uani 1 1 d DU
H96B H 0.3828 0.0453 0.7230 0.087 Uiso 1 1 calc R
H96C H 0.3955 0.0680 0.7713 0.087 Uiso 1 1 calc R
C97 C 0.5220(11) 0.3186(4) 0.5432(10) 0.048(5) Uani 1 1 d U
H97A H 0.4864 0.3305 0.5276 0.072 Uiso 1 1 calc R
H97B H 0.5377 0.3135 0.5174 0.072 Uiso 1 1 calc R
H97C H 0.5494 0.3316 0.5698 0.072 Uiso 1 1 calc R
C98 C 0.4958(9) 0.2926(4) 0.6065(9) 0.036(4) Uani 1 1 d U
C99 C 0.4989(11) 0.3202(4) 0.6326(11) 0.053(5) Uani 1 1 d U
H99A H 0.5100 0.3395 0.6212 0.063 Uiso 1 1 calc R
C100 C 0.4854(11) 0.3206(5) 0.6772(11) 0.053(5) Uani 1 1 d U
H10C H 0.4899 0.3394 0.6969 0.064 Uiso 1 1 calc R
C101 C 0.4656(10) 0.2925(4) 0.6905(10) 0.045(5) Uani 1 1 d U
H10D H 0.4519 0.2936 0.7172 0.053 Uiso 1 1 calc R
C102 C 0.4640(9) 0.2623(4) 0.6676(8) 0.033(4) Uani 1 1 d U
C103 C 0.4753(9) 0.2624(4) 0.6191(9) 0.034(4) Uani 1 1 d U
C104 C 0.4475(8) 0.2331(3) 0.6864(7) 0.023(4) Uani 1 1 d U
H10E H 0.4443 0.2350 0.7185 0.028 Uiso 1 1 calc R
C105 C 0.4303(8) 0.1789(3) 0.7006(7) 0.022(3) Uani 1 1 d U
H10F H 0.3977 0.1650 0.6817 0.026 Uiso 1 1 calc R
H10G H 0.4228 0.1886 0.7293 0.026 Uiso 1 1 calc R
C106 C 0.4866(10) 0.1584(4) 0.7214(9) 0.042(5) Uani 1 1 d U
H10H H 0.4955 0.1504 0.6925 0.050 Uiso 1 1 calc R
H10I H 0.5185 0.1724 0.7420 0.050 Uiso 1 1 calc R
C107 C 0.4827(10) 0.1302(5) 0.7534(10) 0.047(5) Uani 1 1 d U
H10J H 0.4525 0.1155 0.7324 0.056 Uiso 1 1 calc R
H10K H 0.4717 0.1380 0.7814 0.056 Uiso 1 1 calc R
C108 C 0.5404(9) 0.1115(4) 0.7761(9) 0.037(4) Uani 1 1 d U
H10L H 0.5491 0.1028 0.7475 0.044 Uiso 1 1 calc R
H10M H 0.5706 0.1273 0.7937 0.044 Uiso 1 1 calc R
C109 C 0.5452(10) 0.0839(4) 0.8132(10) 0.048(5) Uani 1 1 d U
H10O H 0.5362 0.0923 0.8418 0.073 Uiso 1 1 calc R
H10P H 0.5161 0.0676 0.7956 0.073 Uiso 1 1 calc R
C110 C 0.6912(12) 0.3256(5) 0.4827(8) 0.063(6) Uani 1 1 d DU
H11D H 0.7046 0.3450 0.5032 0.095 Uiso 1 1 calc R
H11E H 0.6617 0.3314 0.4501 0.095 Uiso 1 1 calc R
H11F H 0.7231 0.3154 0.4770 0.095 Uiso 1 1 calc R
C111 C 0.6702(10) 0.3103(4) 0.5590(10) 0.042(5) Uani 1 1 d U
C112 C 0.6966(10) 0.3408(4) 0.5889(8) 0.047(5) Uani 1 1 d DU
H11G H 0.7130 0.3564 0.5742 0.056 Uiso 1 1 calc R
C113 C 0.6967(11) 0.3451(4) 0.6329(11) 0.050(5) Uani 1 1 d U
H11H H 0.7110 0.3645 0.6503 0.060 Uiso 1 1 calc R
C114 C 0.6761(10) 0.3218(5) 0.6557(11) 0.053(6) Uani 1 1 d U
H11I H 0.6781 0.3260 0.6891 0.063 Uiso 1 1 calc R
C115 C 0.6515(10) 0.2915(4) 0.6334(10) 0.044(5) Uani 1 1 d U
C116 C 0.6496(10) 0.2862(4) 0.5835(9) 0.038(4) Uani 1 1 d U
C117 C 0.6351(10) 0.2692(4) 0.6645(9) 0.041(5) Uani 1 1 d U
H11J H 0.6473 0.2734 0.6997 0.049 Uiso 1 1 calc R
C118 C 0.5994(9) 0.2211(4) 0.6877(8) 0.034(4) Uani 1 1 d U
H11K H 0.5635 0.2087 0.6755 0.040 Uiso 1 1 calc R
H11L H 0.6004 0.2343 0.7169 0.040 Uiso 1 1 calc R
C119 C 0.6515(9) 0.1982(4) 0.7036(8) 0.033(4) Uani 1 1 d U
H11M H 0.6514 0.1864 0.6734 0.040 Uiso 1 1 calc R
H11N H 0.6870 0.2110 0.7167 0.040 Uiso 1 1 calc R
C120 C 0.6511(10) 0.1742(4) 0.7441(9) 0.044(5) Uani 1 1 d U
H12F H 0.6156 0.1615 0.7317 0.067 Uiso 1 1 calc R
H12G H 0.6533 0.1857 0.7752 0.067 Uiso 1 1 calc R
C121 C 0.6731(10) 0.2869(7) 0.2815(10) 0.085(8) Uani 1 1 d DU
H12H H 0.7054 0.2803 0.2727 0.127 Uiso 1 1 calc R
H12I H 0.6727 0.3103 0.2840 0.127 Uiso 1 1 calc R
H12J H 0.6375 0.2796 0.2554 0.127 Uiso 1 1 calc R
C122 C 0.7305(14) 0.2651(6) 0.3687(13) 0.069(7) Uani 1 1 d U
C123 C 0.7839(8) 0.2663(4) 0.3655(8) 0.054(5) Uani 1 1 d DU
H12K H 0.7874 0.2749 0.3360 0.064 Uiso 1 1 calc R
C124 C 0.8306(8) 0.2557(4) 0.4032(8) 0.067(7) Uani 1 1 d RU
H12L H 0.8641 0.2533 0.3960 0.081 Uiso 1 1 d R
C125 C 0.8300(16) 0.2468(7) 0.4519(15) 0.085(8) Uani 1 1 d U
H12M H 0.8641 0.2409 0.4789 0.102 Uiso 1 1 calc R
C126 C 0.7749(10) 0.2471(4) 0.4586(8) 0.046(5) Uani 1 1 d DU
C127 C 0.7223(10) 0.2561(4) 0.4169(9) 0.040(5) Uani 1 1 d U
C128 C 0.7799(13) 0.2379(6) 0.5105(9) 0.075(7) Uani 1 1 d DU
H12O H 0.8173 0.2376 0.5355 0.090 Uiso 1 1 calc R
C129 C 0.7622(13) 0.2178(6) 0.5843(12) 0.070(7) Uani 1 1 d U
H12P H 0.8040 0.2146 0.5986 0.084 Uiso 1 1 calc R
H12Q H 0.7516 0.2331 0.6057 0.084 Uiso 1 1 calc R
C130 C 0.7302(16) 0.1850(7) 0.5803(15) 0.092(9) Uani 1 1 d U
H13B H 0.7366 0.1709 0.5550 0.138 Uiso 1 1 calc R
H13C H 0.6888 0.1886 0.5702 0.138 Uiso 1 1 calc R
C131 C 0.5250(10) 0.1735(4) 0.1241(10) 0.048(5) Uani 1 1 d U
H13D H 0.5394 0.1935 0.1155 0.072 Uiso 1 1 calc R
H13E H 0.4848 0.1761 0.1194 0.072 Uiso 1 1 calc R
H13F H 0.5285 0.1563 0.1019 0.072 Uiso 1 1 calc R
C132 C 0.6118(9) 0.1821(4) 0.2052(9) 0.036(4) Uani 1 1 d U
C133 C 0.6421(9) 0.1977(3) 0.1821(8) 0.032(4) Uani 1 1 d U
H13G H 0.6270 0.1997 0.1463 0.039 Uiso 1 1 calc R
C134 C 0.6964(10) 0.2111(4) 0.2107(9) 0.038(4) Uani 1 1 d U
H13H H 0.7175 0.2226 0.1947 0.046 Uiso 1 1 calc R
C135 C 0.7165(10) 0.2069(4) 0.2609(9) 0.038(4) Uani 1 1 d U
H13I H 0.7528 0.2155 0.2804 0.045 Uiso 1 1 calc R
C136 C 0.6861(10) 0.1899(4) 0.2872(10) 0.042(5) Uani 1 1 d U
C137 C 0.6309(9) 0.1756(4) 0.2572(9) 0.035(4) Uani 1 1 d U
C138 C 0.7134(9) 0.1855(3) 0.3428(8) 0.027(4) Uani 1 1 d U
H13J H 0.7517 0.1926 0.3580 0.033 Uiso 1 1 calc R
C139 C 0.3506(11) 0.1324(5) 0.1481(11) 0.059(6) Uani 1 1 d U
H13K H 0.3582 0.1499 0.1727 0.089 Uiso 1 1 calc R
H13L H 0.3340 0.1142 0.1595 0.089 Uiso 1 1 calc R
H13M H 0.3239 0.1397 0.1151 0.089 Uiso 1 1 calc R
C140 C 0.4053(11) 0.1222(4) 0.1434(10) 0.042(5) Uani 1 1 d U
C141 C 0.4547(10) 0.0396(4) 0.2687(9) 0.041(5) Uani 1 1 d U
H14C H 0.4874 0.0511 0.2926 0.061 Uiso 1 1 calc R
H14D H 0.4591 0.0166 0.2762 0.061 Uiso 1 1 calc R
H14E H 0.4196 0.0472 0.2719 0.061 Uiso 1 1 calc R
C142 C 0.4517(9) 0.0455(4) 0.2136(9) 0.034(4) Uani 1 1 d U
C143 C 0.3062(14) 0.1617(6) -0.0672(14) 0.081(8) Uani 1 1 d U
H14F H 0.3407 0.1746 -0.0598 0.122 Uiso 1 1 calc R
H14G H 0.2751 0.1753 -0.0662 0.122 Uiso 1 1 calc R
H14H H 0.2955 0.1521 -0.1008 0.122 Uiso 1 1 calc R
C144 C 0.3177(16) 0.1352(7) -0.0275(15) 0.084(8) Uani 1 1 d U
C145 C 0.1854(10) 0.0693(4) 0.0901(10) 0.048(5) Uani 1 1 d U
H14I H 0.1853 0.0482 0.1052 0.073 Uiso 1 1 calc R
H14J H 0.1493 0.0725 0.0615 0.073 Uiso 1 1 calc R
H14K H 0.1901 0.0859 0.1156 0.073 Uiso 1 1 calc R
C146 C 0.2366(10) 0.0711(4) 0.0707(10) 0.044(5) Uani 1 1 d U
C147 C 0.2657(12) 0.0837(5) 0.2569(12) 0.063(6) Uani 1 1 d U
H14L H 0.2359 0.0774 0.2693 0.095 Uiso 1 1 calc R
H14M H 0.2537 0.1031 0.2363 0.095 Uiso 1 1 calc R
H14N H 0.3011 0.0880 0.2857 0.095 Uiso 1 1 calc R
C148 C 0.2750(11) 0.0579(4) 0.2261(10) 0.047(5) Uani 1 1 d U
C149 C 0.3529(11) -0.0560(5) 0.2968(11) 0.053(5) Uani 1 1 d U
H14O H 0.3268 -0.0690 0.3071 0.079 Uiso 1 1 calc R
H14P H 0.3767 -0.0429 0.3254 0.079 Uiso 1 1 calc R
H14Q H 0.3773 -0.0700 0.2860 0.079 Uiso 1 1 calc R
C150 C 0.3179(10) -0.0337(4) 0.2520(9) 0.036(4) Uani 1 1 d U
C151 C 0.0944(12) 0.0909(5) 0.1995(12) 0.063(6) Uani 1 1 d U
H15B H 0.1211 0.0988 0.1845 0.094 Uiso 1 1 calc R
H15C H 0.1066 0.0983 0.2347 0.094 Uiso 1 1 calc R
H15D H 0.0561 0.0991 0.1802 0.094 Uiso 1 1 calc R
C152 C 0.0934(13) 0.0537(6) 0.1983(12) 0.066(7) Uani 1 1 d U
C153 C 0.2435(11) 0.0050(5) 0.3393(11) 0.056(6) Uani 1 1 d U
H15E H 0.2483 0.0151 0.3717 0.085 Uiso 1 1 calc R
H15F H 0.2601 0.0186 0.3205 0.085 Uiso 1 1 calc R
H15G H 0.2626 -0.0159 0.3456 0.085 Uiso 1 1 calc R
C154 C 0.1794(11) 0.0002(4) 0.3082(9) 0.044(5) Uani 1 1 d U
C155 C 0.2560(13) 0.1234(6) 0.3803(14) 0.081(8) Uani 1 1 d U
H15H H 0.2566 0.1219 0.3462 0.121 Uiso 1 1 calc R
H15I H 0.2933 0.1173 0.4052 0.121 Uiso 1 1 calc R
H15J H 0.2474 0.1455 0.3867 0.121 Uiso 1 1 calc R
C156 C 0.2105(11) 0.1012(4) 0.3848(10) 0.048(5) Uani 1 1 d U
C157 C 0.3000(11) 0.0166(5) 0.5234(11) 0.058(6) Uani 1 1 d U
H15K H 0.3055 -0.0005 0.5022 0.087 Uiso 1 1 calc R
H15L H 0.2962 0.0073 0.5536 0.087 Uiso 1 1 calc R
H15M H 0.3328 0.0311 0.5336 0.087 Uiso 1 1 calc R
C158 C 0.2464(9) 0.0352(4) 0.4937(9) 0.034(4) Uani 1 1 d U
C159 C 0.2135(11) 0.2072(4) 0.4442(10) 0.052(5) Uani 1 1 d U
H15N H 0.1969 0.1973 0.4106 0.078 Uiso 1 1 calc R
H15O H 0.2551 0.2069 0.4556 0.078 Uiso 1 1 calc R
H15P H 0.2003 0.2294 0.4423 0.078 Uiso 1 1 calc R
C160 C 0.1951(10) 0.1888(4) 0.4812(9) 0.040(5) Uani 1 1 d U
C161 C 0.3476(10) 0.1154(4) 0.5389(10) 0.045(5) Uani 1 1 d U
H16B H 0.3848 0.1250 0.5441 0.068 Uiso 1 1 calc R
H16C H 0.3252 0.1138 0.5025 0.068 Uiso 1 1 calc R
H16D H 0.3531 0.0941 0.5541 0.068 Uiso 1 1 calc R
C162 C 0.3158(10) 0.1367(4) 0.5637(9) 0.040(5) Uani 1 1 d U
C163 C 0.0746(11) 0.2888(8) 0.5148(15) 0.098(10) Uani 1 1 d DU
H16E H 0.0714 0.3121 0.5106 0.148 Uiso 1 1 calc R
H16F H 0.0627 0.2825 0.5426 0.148 Uiso 1 1 calc R
H16G H 0.0500 0.2784 0.4835 0.148 Uiso 1 1 calc R
C164 C 0.1348(11) 0.2790(6) 0.5269(13) 0.071(7) Uani 1 1 d DU
C165 C 0.3655(14) 0.2698(7) 0.4927(15) 0.089(9) Uani 1 1 d U
H16H H 0.4062 0.2677 0.5129 0.134 Uiso 1 1 calc R
H16I H 0.3571 0.2918 0.4804 0.134 Uiso 1 1 calc R
H16J H 0.3550 0.2551 0.4639 0.134 Uiso 1 1 calc R
C166 C 0.3310(10) 0.2615(4) 0.5258(9) 0.042(5) Uani 1 1 d U
C167 C 0.3945(13) 0.1757(6) 0.4206(12) 0.070(7) Uani 1 1 d U
H16K H 0.3549 0.1683 0.4066 0.105 Uiso 1 1 calc R
H16L H 0.4199 0.1581 0.4203 0.105 Uiso 1 1 calc R
H16M H 0.3995 0.1934 0.4001 0.105 Uiso 1 1 calc R
C168 C 0.4084(12) 0.1866(5) 0.4728(10) 0.051(5) Uani 1 1 d U
C169 C 0.5613(9) 0.1228(4) 0.6147(9) 0.039(4) Uani 1 1 d U
H16N H 0.6003 0.1261 0.6163 0.059 Uiso 1 1 calc R
H16O H 0.5428 0.1062 0.5896 0.059 Uiso 1 1 calc R
H16P H 0.5623 0.1160 0.6480 0.059 Uiso 1 1 calc R
C170 C 0.5287(9) 0.1532(3) 0.5997(8) 0.029(4) Uani 1 1 d U
C171 C 0.4653(12) 0.2489(5) 0.3762(11) 0.059(6) Uani 1 1 d U
H17A H 0.4297 0.2476 0.3822 0.088 Uiso 1 1 calc R
H17B H 0.4729 0.2283 0.3635 0.088 Uiso 1 1 calc R
H17C H 0.4620 0.2656 0.3511 0.088 Uiso 1 1 calc R
C172 C 0.5172(10) 0.2575(4) 0.4286(10) 0.042(5) Uani 1 1 d U
C173 C 0.5606(9) 0.1484(4) 0.4708(8) 0.035(4) Uani 1 1 d U
H17D H 0.5605 0.1342 0.4434 0.052 Uiso 1 1 calc R
H17E H 0.5213 0.1536 0.4665 0.052 Uiso 1 1 calc R
H17F H 0.5794 0.1377 0.5034 0.052 Uiso 1 1 calc R
C174 C 0.5932(8) 0.1796(3) 0.4695(7) 0.021(4) Uani 1 1 d U
C175 C 0.4915(12) 0.2106(5) 0.2409(11) 0.061(6) Uani 1 1 d U
H17G H 0.5107 0.1935 0.2296 0.091 Uiso 1 1 calc R
H17H H 0.4716 0.2248 0.2124 0.091 Uiso 1 1 calc R
H17I H 0.4640 0.2011 0.2536 0.091 Uiso 1 1 calc R
C176 C 0.5357(12) 0.2297(5) 0.2831(11) 0.051(5) Uani 1 1 d U
C177 C 0.4133(8) 0.1327(6) 0.3052(11) 0.069(7) Uani 1 1 d DU
H17J H 0.3981 0.1178 0.2767 0.104 Uiso 1 1 calc R
H17K H 0.3900 0.1522 0.2979 0.104 Uiso 1 1 calc R
H17L H 0.4123 0.1226 0.3360 0.104 Uiso 1 1 calc R
C178 C 0.4724(7) 0.1409(4) 0.3128(8) 0.037(4) Uani 1 1 d DU
C179 C 0.6128(11) 0.0523(4) 0.3842(9) 0.044(5) Uani 1 1 d U
H17M H 0.6070 0.0344 0.3605 0.066 Uiso 1 1 calc R
H17N H 0.5871 0.0499 0.4026 0.066 Uiso 1 1 calc R
H17O H 0.6524 0.0523 0.4083 0.066 Uiso 1 1 calc R
C180 C 0.5995(8) 0.0854(3) 0.3534(8) 0.026(4) 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
O24 Er1 O64 78.9(4) . .
O24 Er1 O66 83.7(4) . .
O64 Er1 O66 73.5(4) . .
O24 Er1 O25 110.4(4) . .
O64 Er1 O25 74.7(5) . .
O66 Er1 O25 141.8(4) . .
O24 Er1 O2 127.1(3) . .
O64 Er1 O2 148.9(5) . .
O66 Er1 O2 121.2(4) . .
O25 Er1 O2 79.4(4) . .
O24 Er1 O27 162.4(4) . .
O64 Er1 O27 89.1(4) . .
O66 Er1 O27 80.6(4) . .
O25 Er1 O27 78.2(4) . .
O2 Er1 O27 68.7(3) . .
O24 Er1 N1 73.0(4) . .
O64 Er1 N1 143.3(5) . .
O66 Er1 N1 80.2(5) . .
O25 Er1 N1 137.4(5) . .
O2 Er1 N1 67.5(5) . .
O27 Er1 N1 111.6(4) . .
O24 Er1 O23 60.7(5) . .
O64 Er1 O23 110.8(4) . .
O66 Er1 O23 141.2(5) . .
O25 Er1 O23 71.1(4) . .
O2 Er1 O23 75.9(4) . .
O27 Er1 O23 136.5(5) . .
N1 Er1 O23 75.2(4) . .
O24 Er1 Cd1 159.7(3) . .
O64 Er1 Cd1 115.0(3) . .
O66 Er1 Cd1 113.8(3) . .
O25 Er1 Cd1 62.7(3) . .
O2 Er1 Cd1 35.4(3) . .
O27 Er1 Cd1 37.9(3) . .
N1 Er1 Cd1 98.9(3) . .
O23 Er1 Cd1 99.4(4) . .
O36 Er2 O6 81.5(4) . .
O36 Er2 O34 76.3(5) . .
O6 Er2 O34 78.5(4) . .
O36 Er2 O8 120.6(4) . .
O6 Er2 O8 130.3(6) . .
O34 Er2 O8 145.9(5) . .
O36 Er2 O39 79.1(5) . .
O6 Er2 O39 158.0(6) . .
O34 Er2 O39 87.1(5) . .
O8 Er2 O39 69.5(6) . .
O36 Er2 O37 145.0(5) . .
O6 Er2 O37 111.2(4) . .
O34 Er2 O37 74.8(5) . .
O8 Er2 O37 76.9(5) . .
O39 Er2 O37 80.2(5) . .
O36 Er2 N4 79.2(5) . .
O6 Er2 N4 73.4(4) . .
O34 Er2 N4 144.9(5) . .
O8 Er2 N4 69.0(5) . .
O39 Er2 N4 112.5(5) . .
O37 Er2 N4 135.1(6) . .
O36 Er2 O5 137.6(4) . .
O6 Er2 O5 61.7(5) . .
O34 Er2 O5 112.9(5) . .
O8 Er2 O5 75.9(5) . .
O39 Er2 O5 140.1(5) . .
O37 Er2 O5 73.1(5) . .
N4 Er2 O5 71.0(5) . .
O36 Er2 Cd4 111.9(3) . .
O6 Er2 Cd4 164.9(4) . .
O34 Er2 Cd4 110.8(3) . .
O8 Er2 Cd4 37.2(4) . .
O39 Er2 Cd4 37.1(4) . .
O37 Er2 Cd4 62.2(3) . .
N4 Er2 Cd4 101.4(3) . .
O5 Er2 Cd4 103.3(3) . .
O44 Er3 O42 73.9(5) . .
O44 Er3 O45 140.4(5) . .
O42 Er3 O45 75.1(5) . .
O44 Er3 O12 84.1(5) . .
O42 Er3 O12 78.1(5) . .
O45 Er3 O12 112.8(5) . .
O44 Er3 O14 118.8(6) . .
O42 Er3 O14 151.8(4) . .
O45 Er3 O14 81.1(5) . .
O12 Er3 O14 126.0(5) . .
O44 Er3 O47 79.5(5) . .
O42 Er3 O47 91.3(5) . .
O45 Er3 O47 77.2(5) . .
O12 Er3 O47 162.4(4) . .
O14 Er3 O47 68.5(4) . .
O44 Er3 N7 76.8(5) . .
O42 Er3 N7 138.3(5) . .
O45 Er3 N7 141.9(5) . .
O12 Er3 N7 69.9(6) . .
O14 Er3 N7 69.5(5) . .
O47 Er3 N7 111.7(6) . .
O44 Er3 O11 142.5(5) . .
O42 Er3 O11 110.0(6) . .
O45 Er3 O11 72.2(5) . .
O12 Er3 O11 61.5(4) . .
O14 Er3 O11 76.1(5) . .
O47 Er3 O11 136.0(4) . .
N7 Er3 O11 77.5(6) . .
O44 Er3 Cd6 112.5(4) . .
O42 Er3 Cd6 117.2(3) . .
O45 Er3 Cd6 62.5(4) . .
O12 Er3 Cd6 159.4(3) . .
O14 Er3 Cd6 35.8(3) . .
O47 Er3 Cd6 37.8(3) . .
N7 Er3 Cd6 101.0(4) . .
O11 Er3 Cd6 99.0(3) . .
O56 Er4 O18 82.8(4) . .
O56 Er4 O52 74.9(5) . .
O18 Er4 O52 79.2(4) . .
O56 Er4 O20 117.3(4) . .
O18 Er4 O20 129.5(4) . .
O52 Er4 O20 148.2(4) . .
O56 Er4 O57 143.1(5) . .
O18 Er4 O57 111.7(4) . .
O52 Er4 O57 74.9(4) . .
O20 Er4 O57 80.5(5) . .
O56 Er4 O59 78.8(4) . .
O18 Er4 O59 158.4(4) . .
O52 Er4 O59 85.2(4) . .
O20 Er4 O59 70.0(4) . .
O57 Er4 O59 78.0(5) . .
O56 Er4 N10 77.5(5) . .
O18 Er4 N10 72.1(5) . .
O52 Er4 N10 142.1(4) . .
O20 Er4 N10 68.7(5) . .
O57 Er4 N10 138.6(5) . .
O59 Er4 N10 114.2(5) . .
O56 Er4 O17 139.9(4) . .
O18 Er4 O17 61.5(3) . .
O52 Er4 O17 112.3(4) . .
O20 Er4 O17 78.2(4) . .
O57 Er4 O17 72.3(5) . .
O59 Er4 O17 139.4(4) . .
N10 Er4 O17 74.8(5) . .
O56 Er4 Cd9 111.4(3) . .
O18 Er4 Cd9 163.5(2) . .
O52 Er4 Cd9 111.9(3) . .
O20 Er4 Cd9 37.0(3) . .
O57 Er4 Cd9 62.2(3) . .
O59 Er4 Cd9 38.1(3) . .
N10 Er4 Cd9 102.0(3) . .
O17 Er4 Cd9 102.3(3) . .
O2 Cd1 O4 144.6(5) . .
O2 Cd1 O26 99.2(4) . .
O4 Cd1 O26 74.7(5) . .
O2 Cd1 N2 97.6(5) . .
O4 Cd1 N2 85.1(6) . .
O26 Cd1 N2 159.8(6) . .
O2 Cd1 O27 75.4(4) . .
O4 Cd1 O27 137.9(4) . .
O26 Cd1 O27 89.2(5) . .
N2 Cd1 O27 105.9(5) . .
O2 Cd1 O1 64.0(5) . .
O4 Cd1 O1 80.7(5) . .
O26 Cd1 O1 86.3(4) . .
N2 Cd1 O1 91.0(5) . .
O27 Cd1 O1 137.8(5) . .
O2 Cd1 O28 126.3(5) . .
O4 Cd1 O28 87.7(5) . .
O26 Cd1 O28 80.4(4) . .
N2 Cd1 O28 98.6(4) . .
O27 Cd1 O28 50.9(5) . .
O1 Cd1 O28 164.2(5) . .
O2 Cd1 Er1 39.7(3) . .
O4 Cd1 Er1 154.6(3) . .
O26 Cd1 Er1 80.0(4) . .
N2 Cd1 Er1 120.2(5) . .
O27 Cd1 Er1 41.0(3) . .
O1 Cd1 Er1 97.0(4) . .
O28 Cd1 Er1 88.9(3) . .
O4 Cd2 O32 141.9(5) . .
O4 Cd2 O26 74.6(5) . .
O32 Cd2 O26 115.6(6) . .
O4 Cd2 O31 90.4(5) . .
O32 Cd2 O31 55.7(5) . .
O26 Cd2 O31 86.9(5) . .
O4 Cd2 O30 107.2(6) . .
O32 Cd2 O30 96.1(6) . .
O26 Cd2 O30 125.2(6) . .
O31 Cd2 O30 146.1(7) . .
O4 Cd2 O3 66.1(5) . .
O32 Cd2 O3 92.0(5) . .
O26 Cd2 O3 139.9(5) . .
O31 Cd2 O3 85.8(5) . .
O30 Cd2 O3 76.0(7) . .
O4 Cd2 O29 125.4(5) . .
O32 Cd2 O29 92.7(5) . .
O26 Cd2 O29 79.1(6) . .
O31 Cd2 O29 135.0(6) . .
O30 Cd2 O29 54.7(7) . .
O3 Cd2 O29 130.7(7) . .
O4 Cd2 C146 117.5(5) . .
O32 Cd2 C146 27.1(6) . .
O26 Cd2 C146 102.4(7) . .
O31 Cd2 C146 28.6(6) . .
O30 Cd2 C146 121.5(7) . .
O3 Cd2 C146 89.2(6) . .
O29 Cd2 C146 114.4(6) . .
O4 Cd2 C144 120.0(7) . .
O32 Cd2 C144 94.6(7) . .
O26 Cd2 C144 102.2(9) . .
O31 Cd2 C144 149.5(7) . .
O30 Cd2 C144 28.0(9) . .
O3 Cd2 C144 103.9(9) . .
O29 Cd2 C144 26.8(8) . .
C146 Cd2 C144 121.4(8) . .
O33 Cd3 O6 110.9(4) . .
O33 Cd3 O28 87.0(4) . .
O6 Cd3 O28 159.9(5) . .
O33 Cd3 O35 92.2(5) . .
O6 Cd3 O35 94.7(4) . .
O28 Cd3 O35 93.7(5) . .
O33 Cd3 N3 170.2(4) . .
O6 Cd3 N3 77.5(5) . .
O28 Cd3 N3 84.0(5) . .
O35 Cd3 N3 92.2(5) . .
O33 Cd3 O31 82.3(5) . .
O6 Cd3 O31 84.6(5) . .
O28 Cd3 O31 89.1(5) . .
O35 Cd3 O31 173.7(5) . .
N3 Cd3 O31 93.8(5) . .
O10 Cd4 O38 82.9(6) . .
O10 Cd4 O39 140.9(7) . .
O38 Cd4 O39 89.2(6) . .
O10 Cd4 O8 145.9(7) . .
O38 Cd4 O8 98.1(6) . .
O39 Cd4 O8 73.2(6) . .
O10 Cd4 N5 82.4(6) . .
O38 Cd4 N5 165.3(6) . .
O39 Cd4 N5 102.5(6) . .
O8 Cd4 N5 93.9(5) . .
O10 Cd4 O7 80.8(7) . .
O38 Cd4 O7 87.6(7) . .
O39 Cd4 O7 137.3(6) . .
O8 Cd4 O7 65.2(6) . .
N5 Cd4 O7 89.7(6) . .
O10 Cd4 O40 89.1(6) . .
O38 Cd4 O40 80.8(7) . .
O39 Cd4 O40 51.8(5) . .
O8 Cd4 O40 124.9(5) . .
N5 Cd4 O40 99.3(6) . .
O7 Cd4 O40 165.4(5) . .
O10 Cd4 Er2 162.7(4) . .
O38 Cd4 Er2 79.8(4) . .
O39 Cd4 Er2 39.2(4) . .
O8 Cd4 Er2 39.0(4) . .
N5 Cd4 Er2 114.9(4) . .
O7 Cd4 Er2 98.5(4) . .
O40 Cd4 Er2 88.1(3) . .
O12 Cd5 O41 107.5(5) . .
O12 Cd5 O43 97.1(5) . .
O41 Cd5 O43 93.6(5) . .
O12 Cd5 N6 77.6(5) . .
O41 Cd5 N6 170.6(7) . .
O43 Cd5 N6 93.7(5) . .
O12 Cd5 O67 85.5(6) . .
O41 Cd5 O67 84.4(6) . .
O43 Cd5 O67 177.1(5) . .
N6 Cd5 O67 88.1(6) . .
O12 Cd5 O40 159.5(5) . .
O41 Cd5 O40 87.4(5) . .
O43 Cd5 O40 95.7(6) . .
N6 Cd5 O40 85.8(5) . .
O67 Cd5 O40 82.1(6) . .
O16 Cd6 O14 147.5(5) . .
O16 Cd6 N8 82.7(6) . .
O14 Cd6 N8 98.0(6) . .
O16 Cd6 O46 76.2(5) . .
O14 Cd6 O46 100.7(6) . .
N8 Cd6 O46 158.8(5) . .
O16 Cd6 O47 137.5(5) . .
O14 Cd6 O47 73.8(4) . .
N8 Cd6 O47 106.0(5) . .
O46 Cd6 O47 88.9(4) . .
O16 Cd6 O13 81.2(5) . .
O14 Cd6 O13 66.4(5) . .
N8 Cd6 O13 88.5(6) . .
O46 Cd6 O13 89.9(5) . .
O47 Cd6 O13 139.1(5) . .
O16 Cd6 O48 88.1(4) . .
O14 Cd6 O48 123.7(4) . .
N8 Cd6 O48 97.4(5) . .
O46 Cd6 O48 80.4(4) . .
O47 Cd6 O48 49.9(4) . .
O13 Cd6 O48 167.0(4) . .
O16 Cd6 Er3 156.5(4) . .
O14 Cd6 Er3 39.0(3) . .
N8 Cd6 Er3 120.8(4) . .
O46 Cd6 Er3 80.4(3) . .
O47 Cd6 Er3 40.6(3) . .
O13 Cd6 Er3 99.1(4) . .
O48 Cd6 Er3 87.8(3) . .
O16 Cd7 O53 141.9(6) . .
O16 Cd7 O50 101.1(7) . .
O53 Cd7 O50 107.7(7) . .
O16 Cd7 O46 74.6(5) . .
O53 Cd7 O46 113.2(6) . .
O50 Cd7 O46 114.7(7) . .
O16 Cd7 O15 68.5(5) . .
O53 Cd7 O15 91.2(6) . .
O50 Cd7 O15 82.3(7) . .
O46 Cd7 O15 141.9(5) . .
O16 Cd7 O54 91.6(5) . .
O53 Cd7 O54 54.2(5) . .
O50 Cd7 O54 158.8(6) . .
O46 Cd7 O54 84.8(4) . .
O15 Cd7 O54 86.9(5) . .
O16 Cd7 O49 128.8(7) . .
O53 Cd7 O49 88.9(7) . .
O50 Cd7 O49 51.8(8) . .
O46 Cd7 O49 80.2(7) . .
O15 Cd7 O49 131.3(7) . .
O54 Cd7 O49 129.8(6) . .
O16 Cd7 C166 117.1(6) . .
O53 Cd7 C166 27.4(6) . .
O50 Cd7 C166 134.5(7) . .
O46 Cd7 C166 99.2(5) . .
O15 Cd7 C166 89.5(6) . .
O54 Cd7 C166 26.8(5) . .
O49 Cd7 C166 110.3(7) . .
O51 Cd8 O18 109.3(4) . .
O51 Cd8 O55 92.4(5) . .
O18 Cd8 O55 95.6(4) . .
O51 Cd8 N9 171.7(5) . .
O18 Cd8 N9 77.8(4) . .
O55 Cd8 N9 91.1(5) . .
O51 Cd8 O48 86.8(4) . .
O18 Cd8 O48 160.6(4) . .
O55 Cd8 O48 94.3(4) . .
N9 Cd8 O48 85.5(4) . .
O51 Cd8 O54 81.9(5) . .
O18 Cd8 O54 86.1(4) . .
O55 Cd8 O54 174.3(5) . .
N9 Cd8 O54 94.5(5) . .
O48 Cd8 O54 85.6(4) . .
N11 Cd9 O22 81.3(6) . .
N11 Cd9 O58 157.9(6) . .
O22 Cd9 O58 76.7(5) . .
N11 Cd9 O20 100.4(6) . .
O22 Cd9 O20 151.4(4) . .
O58 Cd9 O20 99.8(5) . .
N11 Cd9 O59 105.4(5) . .
O22 Cd9 O59 133.5(5) . .
O58 Cd9 O59 88.8(5) . .
O20 Cd9 O59 74.1(4) . .
N11 Cd9 O19 92.6(6) . .
O22 Cd9 O19 85.1(4) . .
O58 Cd9 O19 87.3(5) . .
O20 Cd9 O19 66.3(4) . .
O59 Cd9 O19 138.8(4) . .
N11 Cd9 Er4 121.9(4) . .
O22 Cd9 Er4 156.2(4) . .
O58 Cd9 Er4 79.9(3) . .
O20 Cd9 Er4 38.8(3) . .
O59 Cd9 Er4 40.9(3) . .
O19 Cd9 Er4 98.2(3) . .
O69 Cd10 O22 102.1(8) . .
O69 Cd10 O58 112.8(7) . .
O22 Cd10 O58 76.1(5) . .
O69 Cd10 O61 103.6(9) . .
O22 Cd10 O61 139.6(6) . .
O58 Cd10 O61 120.2(6) . .
O69 Cd10 O68 49.2(9) . .
O22 Cd10 O68 133.5(8) . .
O58 Cd10 O68 83.5(7) . .
O61 Cd10 O68 86.7(9) . .
O69 Cd10 O62 159.2(8) . .
O22 Cd10 O62 90.9(5) . .
O58 Cd10 O62 85.9(4) . .
O61 Cd10 O62 57.1(6) . .
O68 Cd10 O62 129.1(8) . .
O69 Cd10 O21 78.9(7) . .
O22 Cd10 O21 67.0(5) . .
O58 Cd10 O21 142.9(6) . .
O61 Cd10 O21 88.1(7) . .
O68 Cd10 O21 124.5(7) . .
O62 Cd10 O21 91.7(4) . .
O69 Cd10 C176 132.8(9) . .
O22 Cd10 C176 117.2(6) . .
O58 Cd10 C176 101.6(6) . .
O61 Cd10 C176 29.2(7) . .
O68 Cd10 C176 107.5(9) . .
O62 Cd10 C176 28.2(6) . .
O21 Cd10 C176 92.8(6) . .
O63 Cd11 O65 88.5(4) . .
O63 Cd11 N12 172.3(5) . .
O65 Cd11 N12 94.5(4) . .
O63 Cd11 O60 88.7(5) . .
O65 Cd11 O60 95.5(4) . .
N12 Cd11 O60 83.9(5) . .
O63 Cd11 O24 108.7(5) . .
O65 Cd11 O24 96.5(4) . .
N12 Cd11 O24 78.2(5) . .
O60 Cd11 O24 159.1(4) . .
O63 Cd11 O62 83.9(4) . .
O65 Cd11 O62 172.3(5) . .
N12 Cd11 O62 93.2(5) . .
O60 Cd11 O62 85.0(5) . .
O24 Cd11 O62 85.3(4) . .
C8 N1 C9 108.2(15) . .
C8 N1 Er1 132.9(15) . .
C9 N1 Er1 118.1(9) . .
C19 N2 C20 116.7(16) . .
C19 N2 Cd1 126.4(15) . .
C20 N2 Cd1 116.6(12) . .
C30 N3 C31 113.9(15) . .
C30 N3 Cd3 124.5(13) . .
C31 N3 Cd3 121.1(13) . .
C40 N4 C41 115.0(18) . .
C40 N4 Er2 128.1(14) . .
C41 N4 Er2 116.9(14) . .
C52 N5 C53 117.2(18) . .
C52 N5 Cd4 125.7(15) . .
C53 N5 Cd4 114.9(12) . .
C65 N6 C66 119.6(15) . .
C65 N6 Cd5 123.6(12) . .
C66 N6 Cd5 116.7(11) . .
C80 N7 C81 116.3(16) . .
C80 N7 Er3 125.0(12) . .
C81 N7 Er3 118.5(13) . .
C92 N8 C93 117(2) . .
C92 N8 Cd6 127.4(14) . .
C93 N8 Cd6 115.3(14) . .
C104 N9 C105 115.3(15) . .
C104 N9 Cd8 123.4(12) . .
C105 N9 Cd8 120.4(10) . .
C117 N10 C118 112.0(18) . .
C117 N10 Er4 127.3(14) . .
C118 N10 Er4 120.3(12) . .
C128 N11 C129 115(2) . .
C128 N11 Cd9 126.6(18) . .
C129 N11 Cd9 116.8(13) . .
C138 N12 C72 115.0(16) . 3_656
C138 N12 Cd11 126.1(15) . .
C72 N12 Cd11 118.4(9) 3_656 .
C2 O1 C1 117.0(16) . .
C2 O1 Cd1 115.9(13) . .
C1 O1 Cd1 126.2(13) . .
C7 O2 Cd1 126.0(13) . .
C7 O2 Er1 126.6(11) . .
Cd1 O2 Er1 104.9(4) . .
C13 O3 C12 123.5(18) . .
C13 O3 Cd2 116.8(14) . .
C12 O3 Cd2 118.9(11) . .
C18 O4 Cd2 122.8(14) . .
C18 O4 Cd1 130.3(13) . .
Cd2 O4 Cd1 106.8(5) . .
C24 O5 C23 119(2) . .
C24 O5 Er2 114.6(14) . .
C23 O5 Er2 126.6(15) . .
C29 O6 Cd3 124.2(11) . .
C29 O6 Er2 122.6(12) . .
Cd3 O6 Er2 112.6(6) . .
C34 O7 C33 110(3) . .
C34 O7 Cd4 115.1(18) . .
C33 O7 Cd4 129(2) . .
C39 O8 Cd4 122.5(13) . .
C39 O8 Er2 132.5(13) . .
Cd4 O8 Er2 103.8(7) . .
C46 O9 C45 118(2) . .
C51 O10 Cd4 131.8(14) . .
C58 O11 C59 117.1(16) . .
C58 O11 Er3 126.1(15) . .
C59 O11 Er3 115.9(10) . .
C64 O12 Cd5 123.2(14) . .
C64 O12 Er3 123.5(13) . .
Cd5 O12 Er3 113.3(5) . .
C73 O13 C74 115.4(16) . .
C73 O13 Cd6 127.9(14) . .
C74 O13 Cd6 114.5(12) . .
C79 O14 Cd6 121.1(15) . .
C79 O14 Er3 131.1(17) . .
Cd6 O14 Er3 105.2(5) . .
C85 O15 C86 116.4(18) . .
C85 O15 Cd7 126.0(16) . .
C86 O15 Cd7 115.4(11) . .
C91 O16 Cd6 130.4(13) . .
C91 O16 Cd7 123.3(12) . .
Cd6 O16 Cd7 105.7(7) . .
C98 O17 C97 116.2(14) . .
C98 O17 Er4 114.3(10) . .
C97 O17 Er4 127.6(11) . .
C103 O18 Cd8 122.2(10) . .
C103 O18 Er4 123.3(10) . .
Cd8 O18 Er4 114.0(4) . .
C111 O19 C110 119.3(15) . .
C111 O19 Cd9 113.8(9) . .
C110 O19 Cd9 124.1(11) . .
C116 O20 Cd9 120.6(10) . .
C116 O20 Er4 132.0(10) . .
Cd9 O20 Er4 104.2(5) . .
C122 O21 C121 121.1(17) . .
C122 O21 Cd10 119.8(14) . .
C121 O21 Cd10 117.5(14) . .
C127 O22 Cd9 134.2(15) . .
C127 O22 Cd10 120.5(13) . .
Cd9 O22 Cd10 105.0(5) . .
C132 O23 C131 119.0(13) . .
C132 O23 Er1 113.0(11) . .
C131 O23 Er1 126.9(11) . .
C137 O24 Er1 123.7(11) . .
C137 O24 Cd11 121.9(11) . .
Er1 O24 Cd11 114.3(4) . .
C140 O25 Er1 142.5(12) . .
C140 O26 Cd1 122.8(15) . .
C140 O26 Cd2 133.5(14) . .
Cd1 O26 Cd2 103.7(5) . .
C142 O27 Cd1 103.8(14) . .
C142 O27 Er1 142.9(11) . .
Cd1 O27 Er1 101.1(4) . .
C142 O28 Cd3 130.9(11) . .
C142 O28 Cd1 86.5(9) . .
Cd3 O28 Cd1 136.2(7) . .
C144 O29 Cd2 90.1(18) . .
C144 O30 Cd2 90(2) . .
C146 O31 Cd3 134.5(12) . .
C146 O31 Cd2 87.8(11) . .
Cd3 O31 Cd2 136.9(7) . .
C146 O32 Cd2 97.5(14) . .
C148 O33 Cd3 110.3(11) . .
C148 O34 Er2 165.8(17) . .
C150 O35 Cd3 129.9(14) . .
C150 O36 Er2 142.7(11) . .
C152 O37 Er2 139.2(16) . .
C152 O38 Cd4 124.7(17) . .
C154 O39 Cd4 100.4(13) . .
C154 O39 Er2 144.2(12) . .
Cd4 O39 Er2 103.7(7) . .
C154 O40 Cd5 128.9(15) . .
C154 O40 Cd4 93.2(16) . .
Cd5 O40 Cd4 133.3(7) . .
C156 O41 Cd5 114.7(13) . .
C156 O42 Er3 161.4(15) . .
C158 O43 Cd5 131.1(12) . .
C158 O44 Er3 144.9(16) . .
C160 O45 Er3 147.2(17) . .
C160 O46 Cd6 124.2(10) . .
C160 O46 Cd7 132.4(11) . .
Cd6 O46 Cd7 103.4(6) . .
C162 O47 Cd6 103.5(11) . .
C162 O47 Er3 143.7(14) . .
Cd6 O47 Er3 101.6(5) . .
C162 O48 Cd8 127.1(10) . .
C162 O48 Cd6 88.3(10) . .
Cd8 O48 Cd6 138.7(5) . .
C164 O49 Cd7 88(2) . .
C164 O50 Cd7 101.9(14) . .
C168 O51 Cd8 112.1(15) . .
C168 O52 Er4 163.5(12) . .
C166 O53 Cd7 96.2(13) . .
C166 O54 Cd8 134.7(13) . .
C166 O54 Cd7 86.6(12) . .
Cd8 O54 Cd7 138.5(5) . .
C170 O55 Cd8 130.8(9) . .
C170 O56 Er4 144.1(13) . .
C172 O57 Er4 138.4(14) . .
C172 O58 Cd9 119.7(14) . .
C172 O58 Cd10 137.8(15) . .
Cd9 O58 Cd10 102.2(5) . .
C174 O59 Cd9 103.4(10) . .
C174 O59 Er4 145.9(13) . .
Cd9 O59 Er4 101.0(4) . .
C174 O60 Cd11 129.5(11) . .
C176 O61 Cd10 91.6(18) . .
C176 O62 Cd11 129.6(13) . .
C176 O62 Cd10 90.7(11) . .
Cd11 O62 Cd10 139.4(8) . .
C178 O63 Cd11 112.2(8) . .
C178 O64 Er1 165.6(11) . .
C180 O65 Cd11 129.5(11) . .
C180 O66 Er1 140.1(11) . .
Cd5 O67 H67A 109.5 . .
Cd10 O68 H68A 109.5 . .
Cd10 O69 H69D 109.5 . .
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 . .
O1 C2 C3 127(2) . .
O1 C2 C7 113.4(16) . .
C3 C2 C7 120(2) . .
C4 C3 C2 121(2) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 123(2) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C6 C5 C4 114(2) . .
C6 C5 H5A 123.0 . .
C4 C5 H5A 123.0 . .
C7 C6 C5 124(2) . .
C7 C6 C8 124.7(15) . .
C5 C6 C8 111.7(19) . .
O2 C7 C6 125(2) . .
O2 C7 C2 115.9(19) . .
C6 C7 C2 118.6(16) . .
N1 C8 C6 120.7(17) . .
N1 C8 H8A 119.6 . .
C6 C8 H8A 119.6 . .
C10 C9 N1 108.4(17) . .
C10 C9 H9A 110.0 . .
N1 C9 H9A 110.0 . .
C10 C9 H9B 110.0 . .
N1 C9 H9B 110.0 . .
H9A C9 H9B 108.4 . .
C9 C10 C11 111.2(18) . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C84 C11 C10 107.6(19) 3_656 .
C84 C11 H11B 110.2 3_656 .
C10 C11 H11B 110.2 . .
C84 C11 H11C 110.2 3_656 .
C10 C11 H11C 110.2 . .
H11B C11 H11C 108.5 . .
O3 C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O3 C12 H12D 109.5 . .
H12B C12 H12D 109.5 . .
H12C C12 H12D 109.5 . .
C18 C13 O3 114.0(18) . .
C18 C13 C14 123.4(18) . .
O3 C13 C14 123(2) . .
C15 C14 C13 119(2) . .
C15 C14 H14A 120.7 . .
C13 C14 H14A 120.7 . .
C14 C15 C16 121(2) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C17 C16 C15 120(2) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 119(2) . .
C16 C17 C19 113.9(18) . .
C18 C17 C19 126.9(18) . .
C13 C18 O4 120.0(18) . .
C13 C18 C17 118.3(17) . .
O4 C18 C17 122(2) . .
N2 C19 C17 128.9(17) . .
N2 C19 H19A 115.5 . .
C17 C19 H19A 115.5 . .
C21 C20 N2 110.2(16) . .
C21 C20 H20A 109.6 . .
N2 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
N2 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C20 C21 C22 115.0(18) . .
C20 C21 H21A 108.5 . .
C22 C21 H21A 108.5 . .
C20 C21 H21B 108.5 . .
C22 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C96 C22 C21 111.5(19) 3_656 .
C96 C22 H22B 109.3 3_656 .
C21 C22 H22B 109.3 . .
C96 C22 H22C 109.3 3_656 .
C21 C22 H22C 109.3 . .
H22B C22 H22C 108.0 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O5 C24 C29 116(2) . .
O5 C24 C25 126(2) . .
C29 C24 C25 118(2) . .
C26 C25 C24 120(3) . .
C26 C25 H25A 120.2 . .
C24 C25 H25A 120.2 . .
C27 C26 C25 122(3) . .
C27 C26 H26A 119.1 . .
C25 C26 H26A 119.1 . .
C26 C27 C28 121(2) . .
C26 C27 H27A 119.7 . .
C28 C27 H27A 119.7 . .
C29 C28 C30 130(2) . .
C29 C28 C27 116(2) . .
C30 C28 C27 113.2(19) . .
O6 C29 C28 120(2) . .
O6 C29 C24 117.0(19) . .
C28 C29 C24 123(2) . .
N3 C30 C28 124.3(17) . .
N3 C30 H30A 117.9 . .
C28 C30 H30A 117.9 . .
N3 C31 C32 108.0(13) . .
N3 C31 H31A 110.1 . .
C32 C31 H31A 110.1 . .
N3 C31 H31B 110.1 . .
C32 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C109 C32 C31 115.2(15) 3_656 .
C109 C32 H32B 108.5 3_656 .
C31 C32 H32B 108.5 . .
C109 C32 H32C 108.5 3_656 .
C31 C32 H32C 108.5 . .
H32B C32 H32C 107.5 . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O7 C34 C35 129(3) . .
O7 C34 C39 114(3) . .
C35 C34 C39 116(3) . .
C34 C35 C36 118(3) . .
C34 C35 H35A 121.0 . .
C36 C35 H35A 121.0 . .
C37 C36 C35 126(4) . .
C37 C36 H36A 116.8 . .
C35 C36 H36A 116.8 . .
C36 C37 C38 116(3) . .
C36 C37 H37A 121.8 . .
C38 C37 H37A 121.8 . .
C39 C38 C40 123(3) . .
C39 C38 C37 121(3) . .
C40 C38 C37 115(2) . .
O8 C39 C38 124(2) . .
O8 C39 C34 115(2) . .
C38 C39 C34 121(3) . .
N4 C40 C38 127(2) . .
N4 C40 H40A 116.3 . .
C38 C40 H40A 116.3 . .
C42 C41 N4 108.1(17) . .
C42 C41 H41A 110.1 . .
N4 C41 H41A 110.1 . .
C42 C41 H41B 110.1 . .
N4 C41 H41B 110.1 . .
H41A C41 H41B 108.4 . .
C41 C42 C43 111.2(18) . .
C41 C42 H42A 109.4 . .
C43 C42 H42A 109.4 . .
C41 C42 H42B 109.4 . .
C43 C42 H42B 109.4 . .
H42A C42 H42B 108.0 . .
C42 C43 C44 108.0(17) . .
C42 C43 H43A 110.1 . .
C44 C43 H43A 110.1 . .
C42 C43 H43B 110.1 . .
C44 C43 H43B 110.1 . .
H43A C43 H43B 108.4 . .
C120 C44 C43 112.2(15) 3_656 .
C120 C44 H44B 109.2 3_656 .
C43 C44 H44B 109.2 . .
C120 C44 H44C 109.2 3_656 .
C43 C44 H44C 109.2 . .
H44B C44 H44C 107.9 . .
O9 C45 H45A 109.5 . .
O9 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O9 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C51 C46 C47 131(3) . .
C51 C46 O9 113(2) . .
C47 C46 O9 115(2) . .
C46 C47 C48 110(3) . .
C46 C47 H47A 125.2 . .
C48 C47 H47A 125.2 . .
C47 C48 C49 121(3) . .
C47 C48 H48A 119.5 . .
C49 C48 H48A 119.5 . .
C50 C49 C48 121(4) . .
C50 C49 H49A 119.3 . .
C48 C49 H49A 119.3 . .
C49 C50 C52 121(3) . .
C49 C50 C51 110(3) . .
C52 C50 C51 128.2(19) . .
C46 C51 O10 119(2) . .
C46 C51 C50 122(2) . .
O10 C51 C50 119(2) . .
N5 C52 C50 130(2) . .
N5 C52 H52A 115.1 . .
C50 C52 H52A 115.1 . .
N5 C53 C54 107.6(18) . .
N5 C53 H53A 110.2 . .
C54 C53 H53A 110.2 . .
N5 C53 H53B 110.2 . .
C54 C53 H53B 110.2 . .
H53A C53 H53B 108.5 . .
C55 C54 C53 110(2) . .
C55 C54 H54B 109.6 . .
C53 C54 H54B 109.6 . .
C55 C54 H54A 109.6 . .
C53 C54 H54A 109.6 . .
H54B C54 H54A 108.1 . .
C54 C55 C56 110(2) . .
C54 C55 H55B 109.8 . .
C56 C55 H55B 109.8 . .
C54 C55 H55A 109.8 . .
C56 C55 H55A 109.8 . .
H55B C55 H55A 108.2 . .
C57 C56 C55 116(2) . .
C57 C56 H56A 108.3 . .
C55 C56 H56A 108.3 . .
C57 C56 H56B 108.3 . .
C55 C56 H56B 108.3 . .
H56A C56 H56B 107.4 . .
C56 C57 C130 113(3) . 3_656
C56 C57 H57B 109.1 . .
C130 C57 H57B 109.1 3_656 .
C56 C57 H57C 109.1 . .
C130 C57 H57C 109.1 3_656 .
H57B C57 H57C 107.8 . .
O11 C58 H58A 109.5 . .
O11 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O11 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 O11 123.7(16) . .
C60 C59 C64 124.8(18) . .
O11 C59 C64 110.5(17) . .
C59 C60 C61 118.1(17) . .
C59 C60 H60A 120.9 . .
C61 C60 H60A 120.9 . .
C62 C61 C60 119(2) . .
C62 C61 H61A 120.7 . .
C60 C61 H61A 120.7 . .
C63 C62 C61 122(2) . .
C63 C62 H62A 119.0 . .
C61 C62 H62A 119.0 . .
C62 C63 C64 121.5(18) . .
C62 C63 C65 118.0(19) . .
C64 C63 C65 120.5(18) . .
O12 C64 C63 127.5(17) . .
O12 C64 C59 117.7(18) . .
C63 C64 C59 114.5(17) . .
N6 C65 C63 131.4(17) . .
N6 C65 H65A 114.3 . .
C63 C65 H65A 114.3 . .
C67 C66 N6 108.0(17) . .
C67 C66 H66A 110.1 . .
N6 C66 H66A 110.1 . .
C67 C66 H66B 110.1 . .
N6 C66 H66B 110.1 . .
H66A C66 H66B 108.4 . .
C66 C67 C68 114.1(17) . .
C66 C67 H67B 108.7 . .
C68 C67 H67B 108.7 . .
C66 C67 H67C 108.7 . .
C68 C67 H67C 108.7 . .
H67B C67 H67C 107.6 . .
C69 C68 C67 109.6(18) . .
C69 C68 H68B 109.7 . .
C67 C68 H68B 109.7 . .
C69 C68 H68C 109.7 . .
C67 C68 H68C 109.7 . .
H68B C68 H68C 108.2 . .
C70 C69 C68 112.0(18) . .
C70 C69 H69B 109.2 . .
C68 C69 H69B 109.2 . .
C70 C69 H69C 109.2 . .
C68 C69 H69C 109.2 . .
H69B C69 H69C 107.9 . .
C71 C70 C69 111.0(17) . .
C71 C70 H70A 109.4 . .
C69 C70 H70A 109.4 . .
C71 C70 H70B 109.4 . .
C69 C70 H70B 109.4 . .
H70A C70 H70B 108.0 . .
C70 C71 C72 112.6(17) . .
C70 C71 H71A 109.1 . .
C72 C71 H71A 109.1 . .
C70 C71 H71B 109.1 . .
C72 C71 H71B 109.1 . .
H71A C71 H71B 107.8 . .
C71 C72 N12 107.9(15) . 3_656
C71 C72 H72B 110.1 . .
N12 C72 H72B 110.1 3_656 .
C71 C72 H72C 110.1 . .
N12 C72 H72C 110.1 3_656 .
H72B C72 H72C 108.4 . .
O13 C73 H73A 109.5 . .
O13 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O13 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 C79 123(2) . .
C75 C74 O13 126(2) . .
C79 C74 O13 110.6(19) . .
C76 C75 C74 123(2) . .
C76 C75 H75A 118.5 . .
C74 C75 H75A 118.5 . .
C75 C76 C77 120(2) . .
C75 C76 H76A 119.9 . .
C77 C76 H76A 119.9 . .
C76 C77 C78 117(2) . .
C76 C77 H77A 121.7 . .
C78 C77 H77A 121.7 . .
C79 C78 C77 121(2) . .
C79 C78 C80 126(2) . .
C77 C78 C80 113.2(18) . .
O14 C79 C78 122(2) . .
O14 C79 C74 123(2) . .
C78 C79 C74 116(2) . .
N7 C80 C78 126.5(17) . .
N7 C80 H80A 116.7 . .
C78 C80 H80A 116.7 . .
N7 C81 C82 110(2) . .
N7 C81 H81A 109.7 . .
C82 C81 H81A 109.7 . .
N7 C81 H81B 109.7 . .
C82 C81 H81B 109.7 . .
H81A C81 H81B 108.2 . .
C83 C82 C81 114(2) . .
C83 C82 H82A 108.8 . .
C81 C82 H82A 108.8 . .
C83 C82 H82B 108.8 . .
C81 C82 H82B 108.8 . .
H82A C82 H82B 107.7 . .
C82 C83 C84 115(2) . .
C82 C83 H83A 108.6 . .
C84 C83 H83A 108.6 . .
C82 C83 H83B 108.6 . .
C84 C83 H83B 108.6 . .
H83A C83 H83B 107.6 . .
C11 C84 C83 115(2) 3_656 .
C11 C84 H84B 108.6 3_656 .
C83 C84 H84B 108.6 . .
C11 C84 H84C 108.6 3_656 .
C83 C84 H84C 108.6 . .
H84B C84 H84C 107.5 . .
O15 C85 H85A 109.5 . .
O15 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O15 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C87 C86 C91 123(2) . .
C87 C86 O15 122.5(17) . .
C91 C86 O15 115(2) . .
C88 C87 C86 118(2) . .
C88 C87 H87A 121.2 . .
C86 C87 H87A 121.2 . .
C87 C88 C89 122(2) . .
C87 C88 H88A 118.8 . .
C89 C88 H88A 118.8 . .
C88 C89 C90 119(2) . .
C88 C89 H89A 120.4 . .
C90 C89 H89A 120.4 . .
C91 C90 C89 117.7(18) . .
C91 C90 C92 127(2) . .
C89 C90 C92 116(2) . .
O16 C91 C90 122.6(19) . .
O16 C91 C86 118(2) . .
C90 C91 C86 119(2) . .
N8 C92 C90 129(2) . .
N8 C92 H92A 115.4 . .
C90 C92 H92A 115.4 . .
C94 C93 N8 110.4(16) . .
C94 C93 H93A 109.6 . .
N8 C93 H93A 109.6 . .
C94 C93 H93B 109.6 . .
N8 C93 H93B 109.6 . .
H93A C93 H93B 108.1 . .
C93 C94 C95 113.8(19) . .
C93 C94 H94A 108.8 . .
C95 C94 H94A 108.8 . .
C93 C94 H94B 108.8 . .
C95 C94 H94B 108.8 . .
H94A C94 H94B 107.7 . .
C94 C95 C96 113(2) . .
C94 C95 H95A 109.0 . .
C96 C95 H95A 109.0 . .
C94 C95 H95B 109.0 . .
C96 C95 H95B 109.0 . .
H95A C95 H95B 107.8 . .
C22 C96 C95 111(2) 3_656 .
C22 C96 H96B 109.5 3_656 .
C95 C96 H96B 109.5 . .
C22 C96 H96C 109.5 3_656 .
C95 C96 H96C 109.5 . .
H96B C96 H96C 108.0 . .
O17 C97 H97A 109.5 . .
O17 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
O17 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C99 C98 O17 125.2(15) . .
C99 C98 C103 123.6(19) . .
O17 C98 C103 111.1(16) . .
C98 C99 C100 120.6(18) . .
C98 C99 H99A 119.7 . .
C100 C99 H99A 119.7 . .
C101 C100 C99 117.7(19) . .
C101 C100 H10C 121.2 . .
C99 C100 H10C 121.2 . .
C100 C101 C102 125.6(19) . .
C100 C101 H10D 117.2 . .
C102 C101 H10D 117.2 . .
C101 C102 C104 122.8(16) . .
C101 C102 C103 115.8(15) . .
C104 C102 C103 121.1(14) . .
O18 C103 C98 119.8(16) . .
O18 C103 C102 123.4(13) . .
C98 C103 C102 115.6(16) . .
N9 C104 C102 130.3(15) . .
N9 C104 H10E 114.9 . .
C102 C104 H10E 114.9 . .
N9 C105 C106 109.8(13) . .
N9 C105 H10F 109.7 . .
C106 C105 H10F 109.7 . .
N9 C105 H10G 109.7 . .
C106 C105 H10G 109.7 . .
H10F C105 H10G 108.2 . .
C107 C106 C105 113.4(15) . .
C107 C106 H10H 108.9 . .
C105 C106 H10H 108.9 . .
C107 C106 H10I 108.9 . .
C105 C106 H10I 108.9 . .
H10H C106 H10I 107.7 . .
C106 C107 C108 112.0(16) . .
C106 C107 H10J 109.2 . .
C108 C107 H10J 109.2 . .
C106 C107 H10K 109.2 . .
C108 C107 H10K 109.2 . .
H10J C107 H10K 107.9 . .
C109 C108 C107 118.7(16) . .
C109 C108 H10L 107.6 . .
C107 C108 H10L 107.6 . .
C109 C108 H10M 107.6 . .
C107 C108 H10M 107.6 . .
H10L C108 H10M 107.1 . .
C32 C109 C108 115.3(16) 3_656 .
C32 C109 H10O 108.5 3_656 .
C108 C109 H10O 108.5 . .
C32 C109 H10P 108.5 3_656 .
C108 C109 H10P 108.5 . .
H10O C109 H10P 107.5 . .
O19 C110 H11D 109.5 . .
O19 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O19 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
O19 C111 C116 115.4(17) . .
O19 C111 C112 126.0(15) . .
C116 C111 C112 118.5(19) . .
C113 C112 C111 120.3(17) . .
C113 C112 H11G 119.9 . .
C111 C112 H11G 119.9 . .
C112 C113 C114 120(2) . .
C112 C113 H11H 119.8 . .
C114 C113 H11H 119.8 . .
C113 C114 C115 126(2) . .
C113 C114 H11I 117.0 . .
C115 C114 H11I 117.0 . .
C116 C115 C114 115.1(18) . .
C116 C115 C117 126.8(18) . .
C114 C115 C117 118(2) . .
O20 C116 C115 121.3(15) . .
O20 C116 C111 119.1(18) . .
C115 C116 C111 119.6(18) . .
N10 C117 C115 124(2) . .
N10 C117 H11J 118.1 . .
C115 C117 H11J 118.1 . .
N10 C118 C119 107.6(14) . .
N10 C118 H11K 110.2 . .
C119 C118 H11K 110.2 . .
N10 C118 H11L 110.2 . .
C119 C118 H11L 110.2 . .
H11K C118 H11L 108.5 . .
C120 C119 C118 112.4(14) . .
C120 C119 H11M 109.1 . .
C118 C119 H11M 109.1 . .
C120 C119 H11N 109.1 . .
C118 C119 H11N 109.1 . .
H11M C119 H11N 107.8 . .
C119 C120 C44 107.9(14) . 3_656
C119 C120 H12F 110.1 . .
C44 C120 H12F 110.1 3_656 .
C119 C120 H12G 110.1 . .
C44 C120 H12G 110.1 3_656 .
H12F C120 H12G 108.4 . .
O21 C121 H12H 109.5 . .
O21 C121 H12I 109.5 . .
H12H C121 H12I 109.5 . .
O21 C121 H12J 109.5 . .
H12H C121 H12J 109.5 . .
H12I C121 H12J 109.5 . .
O21 C122 C123 130(2) . .
O21 C122 C127 108(2) . .
C123 C122 C127 122(3) . .
C124 C123 C122 121.7(16) . .
C124 C123 H12K 119.2 . .
C122 C123 H12K 119.2 . .
C123 C124 C125 122.2(17) . .
C123 C124 H12L 116.9 . .
C125 C124 H12L 120.9 . .
C124 C125 C126 118(3) . .
C124 C125 H12M 120.9 . .
C126 C125 H12M 120.9 . .
C127 C126 C125 121(2) . .
C127 C126 C128 126(2) . .
C125 C126 C128 113(3) . .
O22 C127 C126 121.5(18) . .
O22 C127 C122 124(3) . .
C126 C127 C122 114(2) . .
N11 C128 C126 128(3) . .
N11 C128 H12O 116.1 . .
C126 C128 H12O 116.1 . .
C130 C129 N11 104(2) . .
C130 C129 H12P 110.9 . .
N11 C129 H12P 110.9 . .
C130 C129 H12Q 110.9 . .
N11 C129 H12Q 110.9 . .
H12P C129 H12Q 109.0 . .
C129 C130 C57 106(3) . 3_656
C129 C130 H13B 110.5 . .
C57 C130 H13B 110.5 3_656 .
C129 C130 H13C 110.5 . .
C57 C130 H13C 110.5 3_656 .
H13B C130 H13C 108.7 . .
O23 C131 H13D 109.5 . .
O23 C131 H13E 109.5 . .
H13D C131 H13E 109.5 . .
O23 C131 H13F 109.5 . .
H13D C131 H13F 109.5 . .
H13E C131 H13F 109.5 . .
C133 C132 C137 125(2) . .
C133 C132 O23 124(2) . .
C137 C132 O23 110.3(15) . .
C132 C133 C134 121(2) . .
C132 C133 H13G 119.6 . .
C134 C133 H13G 119.6 . .
C135 C134 C133 117.3(17) . .
C135 C134 H13H 121.4 . .
C133 C134 H13H 121.4 . .
C134 C135 C136 124(2) . .
C134 C135 H13I 118.1 . .
C136 C135 H13I 118.1 . .
C135 C136 C137 118(2) . .
C135 C136 C138 119(2) . .
C137 C136 C138 122.3(16) . .
O24 C137 C132 119.4(19) . .
O24 C137 C136 126(2) . .
C132 C137 C136 114.6(16) . .
N12 C138 C136 128.3(19) . .
N12 C138 H13J 115.9 . .
C136 C138 H13J 115.9 . .
C140 C139 H13K 109.5 . .
C140 C139 H13L 109.5 . .
H13K C139 H13L 109.5 . .
C140 C139 H13M 109.5 . .
H13K C139 H13M 109.5 . .
H13L C139 H13M 109.5 . .
O25 C140 O26 124.3(18) . .
O25 C140 C139 122.8(19) . .
O26 C140 C139 112(2) . .
C142 C141 H14C 109.5 . .
C142 C141 H14D 109.5 . .
H14C C141 H14D 109.5 . .
C142 C141 H14E 109.5 . .
H14C C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
O27 C142 O28 118.7(19) . .
O27 C142 C141 119(2) . .
O28 C142 C141 121.7(15) . .
C144 C143 H14F 109.5 . .
C144 C143 H14G 109.5 . .
H14F C143 H14G 109.5 . .
C144 C143 H14H 109.5 . .
H14F C143 H14H 109.5 . .
H14G C143 H14H 109.5 . .
O29 C144 O30 125(3) . .
O29 C144 C143 122(3) . .
O30 C144 C143 113(3) . .
O29 C144 Cd2 63.1(17) . .
O30 C144 Cd2 61.8(17) . .
C143 C144 Cd2 172(3) . .
C146 C145 H14I 109.5 . .
C146 C145 H14J 109.5 . .
H14I C145 H14J 109.5 . .
C146 C145 H14K 109.5 . .
H14I C145 H14K 109.5 . .
H14J C145 H14K 109.5 . .
O32 C146 O31 119.0(18) . .
O32 C146 C145 118.6(19) . .
O31 C146 C145 122.3(18) . .
O32 C146 Cd2 55.4(10) . .
O31 C146 Cd2 63.6(10) . .
C145 C146 Cd2 172.1(12) . .
C148 C147 H14L 109.5 . .
C148 C147 H14M 109.5 . .
H14L C147 H14M 109.5 . .
C148 C147 H14N 109.5 . .
H14L C147 H14N 109.5 . .
H14M C147 H14N 109.5 . .
O34 C148 O33 122.6(18) . .
O34 C148 C147 118.5(19) . .
O33 C148 C147 118.8(19) . .
C150 C149 H14O 109.5 . .
C150 C149 H14P 109.5 . .
H14O C149 H14P 109.5 . .
C150 C149 H14Q 109.5 . .
H14O C149 H14Q 109.5 . .
H14P C149 H14Q 109.5 . .
O35 C150 O36 126(2) . .
O35 C150 C149 115.3(19) . .
O36 C150 C149 118.6(15) . .
C152 C151 H15B 109.5 . .
C152 C151 H15C 109.5 . .
H15B C151 H15C 109.5 . .
C152 C151 H15D 109.5 . .
H15B C151 H15D 109.5 . .
H15C C151 H15D 109.5 . .
O38 C152 O37 124(2) . .
O38 C152 C151 116(2) . .
O37 C152 C151 120.4(19) . .
C154 C153 H15E 109.5 . .
C154 C153 H15F 109.5 . .
H15E C153 H15F 109.5 . .
C154 C153 H15G 109.5 . .
H15E C153 H15G 109.5 . .
H15F C153 H15G 109.5 . .
O40 C154 O39 115(2) . .
O40 C154 C153 127(2) . .
O39 C154 C153 118.3(18) . .
C156 C155 H15H 109.5 . .
C156 C155 H15I 109.5 . .
H15H C155 H15I 109.5 . .
C156 C155 H15J 109.5 . .
H15H C155 H15J 109.5 . .
H15I C155 H15J 109.5 . .
O41 C156 O42 122.7(16) . .
O41 C156 C155 126(2) . .
O42 C156 C155 110(2) . .
C158 C157 H15K 109.5 . .
C158 C157 H15L 109.5 . .
H15K C157 H15L 109.5 . .
C158 C157 H15M 109.5 . .
H15K C157 H15M 109.5 . .
H15L C157 H15M 109.5 . .
O43 C158 O44 125(2) . .
O43 C158 C157 115.1(17) . .
O44 C158 C157 119(2) . .
C160 C159 H15N 109.5 . .
C160 C159 H15O 109.5 . .
H15N C159 H15O 109.5 . .
C160 C159 H15P 109.5 . .
H15N C159 H15P 109.5 . .
H15O C159 H15P 109.5 . .
O45 C160 O46 120.3(19) . .
O45 C160 C159 124(2) . .
O46 C160 C159 113.9(17) . .
C162 C161 H16B 109.5 . .
C162 C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
C162 C161 H16D 109.5 . .
H16B C161 H16D 109.5 . .
H16C C161 H16D 109.5 . .
O48 C162 O47 118.2(15) . .
O48 C162 C161 124.3(17) . .
O47 C162 C161 117.4(18) . .
C164 C163 H16E 109.5 . .
C164 C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
C164 C163 H16G 109.5 . .
H16E C163 H16G 109.5 . .
H16F C163 H16G 109.5 . .
O50 C164 O49 118(2) . .
O50 C164 C163 124(3) . .
O49 C164 C163 118(3) . .
C166 C165 H16H 109.5 . .
C166 C165 H16I 109.5 . .
H16H C165 H16I 109.5 . .
C166 C165 H16J 109.5 . .
H16H C165 H16J 109.5 . .
H16I C165 H16J 109.5 . .
O54 C166 O53 123.0(19) . .
O54 C166 C165 124.7(18) . .
O53 C166 C165 112(2) . .
O54 C166 Cd7 66.6(11) . .
O53 C166 Cd7 56.4(10) . .
C165 C166 Cd7 165(2) . .
C168 C167 H16K 109.5 . .
C168 C167 H16L 109.5 . .
H16K C167 H16L 109.5 . .
C168 C167 H16M 109.5 . .
H16K C167 H16M 109.5 . .
H16L C167 H16M 109.5 . .
O51 C168 O52 123(2) . .
O51 C168 C167 120(2) . .
O52 C168 C167 117(2) . .
C170 C169 H16N 109.5 . .
C170 C169 H16O 109.5 . .
H16N C169 H16O 109.5 . .
C170 C169 H16P 109.5 . .
H16N C169 H16P 109.5 . .
H16O C169 H16P 109.5 . .
O55 C170 O56 124.7(16) . .
O55 C170 C169 118.2(14) . .
O56 C170 C169 117.0(16) . .
C172 C171 H17A 109.5 . .
C172 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C172 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
O57 C172 O58 131(3) . .
O57 C172 C171 116.2(19) . .
O58 C172 C171 112.2(19) . .
C174 C173 H17D 109.5 . .
C174 C173 H17E 109.5 . .
H17D C173 H17E 109.5 . .
C174 C173 H17F 109.5 . .
H17D C173 H17F 109.5 . .
H17E C173 H17F 109.5 . .
O60 C174 O59 120.2(13) . .
O60 C174 C173 124.8(14) . .
O59 C174 C173 115.0(13) . .
C176 C175 H17G 109.5 . .
C176 C175 H17H 109.5 . .
H17G C175 H17H 109.5 . .
C176 C175 H17I 109.5 . .
H17G C175 H17I 109.5 . .
H17H C175 H17I 109.5 . .
O62 C176 O61 119(2) . .
O62 C176 C175 126.7(18) . .
O61 C176 C175 114(2) . .
O62 C176 Cd10 61.2(11) . .
O61 C176 Cd10 59.2(15) . .
C175 C176 Cd10 167.0(15) . .
C178 C177 H17J 109.5 . .
C178 C177 H17K 109.5 . .
H17J C177 H17K 109.5 . .
C178 C177 H17L 109.5 . .
H17J C177 H17L 109.5 . .
H17K C177 H17L 109.5 . .
O63 C178 O64 123.0(13) . .
O63 C178 C177 120.3(16) . .
O64 C178 C177 116.7(17) . .
C180 C179 H17M 109.5 . .
C180 C179 H17N 109.5 . .
H17M C179 H17N 109.5 . .
C180 C179 H17O 109.5 . .
H17M C179 H17O 109.5 . .
H17N C179 H17O 109.5 . .
O66 C180 O65 127.6(12) . .
O66 C180 C179 116.0(14) . .
O65 C180 C179 115.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O24 2.309(12) .
Er1 O64 2.362(12) .
Er1 O66 2.408(15) .
Er1 O25 2.429(15) .
Er1 O2 2.440(12) .
Er1 O27 2.471(12) .
Er1 N1 2.543(13) .
Er1 O23 2.646(12) .
Er1 Cd1 3.6927(17) .
Er2 O36 2.342(14) .
Er2 O6 2.362(11) .
Er2 O34 2.383(14) .
Er2 O8 2.391(14) .
Er2 O39 2.400(14) .
Er2 O37 2.442(14) .
Er2 N4 2.585(17) .
Er2 O5 2.633(18) .
Er2 Cd4 3.6891(16) .
Er3 O44 2.353(13) .
Er3 O42 2.354(13) .
Er3 O45 2.379(13) .
Er3 O12 2.401(16) .
Er3 O14 2.417(14) .
Er3 O47 2.464(14) .
Er3 N7 2.627(14) .
Er3 O11 2.635(16) .
Er3 Cd6 3.7096(19) .
Er4 O56 2.348(10) .
Er4 O18 2.350(9) .
Er4 O52 2.364(14) .
Er4 O20 2.395(12) .
Er4 O57 2.438(16) .
Er4 O59 2.470(13) .
Er4 N10 2.59(2) .
Er4 O17 2.655(12) .
Er4 Cd9 3.7061(14) .
Cd1 O2 2.215(13) .
Cd1 O4 2.220(15) .
Cd1 O26 2.243(12) .
Cd1 N2 2.246(15) .
Cd1 O27 2.311(13) .
Cd1 O1 2.567(13) .
Cd1 O28 2.647(11) .
Cd2 O4 2.197(12) .
Cd2 O32 2.237(13) .
Cd2 O26 2.268(15) .
Cd2 O31 2.416(13) .
Cd2 O30 2.42(2) .
Cd2 O3 2.432(16) .
Cd2 O29 2.448(16) .
Cd2 C146 2.695(19) .
Cd2 C144 2.75(3) .
Cd3 O33 2.245(13) .
Cd3 O6 2.291(14) .
Cd3 O28 2.311(12) .
Cd3 O35 2.314(14) .
Cd3 N3 2.325(14) .
Cd3 O31 2.392(16) .
Cd4 O10 2.196(15) .
Cd4 O38 2.249(16) .
Cd4 O39 2.289(16) .
Cd4 O8 2.295(16) .
Cd4 N5 2.296(13) .
Cd4 O7 2.48(2) .
Cd4 O40 2.506(19) .
Cd5 O12 2.265(14) .
Cd5 O41 2.268(13) .
Cd5 O43 2.301(16) .
Cd5 N6 2.342(15) .
Cd5 O67 2.38(2) .
Cd5 O40 2.407(16) .
Cd6 O16 2.199(13) .
Cd6 O14 2.249(15) .
Cd6 N8 2.255(18) .
Cd6 O46 2.257(14) .
Cd6 O47 2.322(11) .
Cd6 O13 2.539(14) .
Cd6 O48 2.637(10) .
Cd7 O16 2.260(15) .
Cd7 O53 2.266(15) .
Cd7 O50 2.266(17) .
Cd7 O46 2.273(12) .
Cd7 O15 2.429(17) .
Cd7 O54 2.486(13) .
Cd7 O49 2.53(3) .
Cd7 C166 2.70(2) .
Cd8 O51 2.274(14) .
Cd8 O18 2.279(11) .
Cd8 O55 2.285(13) .
Cd8 N9 2.305(17) .
Cd8 O48 2.379(9) .
Cd8 O54 2.385(13) .
Cd9 N11 2.23(2) .
Cd9 O22 2.245(11) .
Cd9 O58 2.277(16) .
Cd9 O20 2.302(11) .
Cd9 O59 2.332(12) .
Cd9 O19 2.496(13) .
Cd10 O69 2.25(2) .
Cd10 O22 2.249(16) .
Cd10 O58 2.305(12) .
Cd10 O61 2.34(2) .
Cd10 O68 2.38(2) .
Cd10 O62 2.386(12) .
Cd10 O21 2.414(14) .
Cd10 C176 2.72(2) .
Cd11 O63 2.259(11) .
Cd11 O65 2.275(10) .
Cd11 N12 2.294(16) .
Cd11 O60 2.322(14) .
Cd11 O24 2.337(11) .
Cd11 O62 2.373(12) .
N1 C8 1.31(2) .
N1 C9 1.53(3) .
N2 C19 1.27(3) .
N2 C20 1.49(3) .
N3 C30 1.30(3) .
N3 C31 1.46(3) .
N4 C40 1.27(3) .
N4 C41 1.53(3) .
N5 C52 1.15(2) .
N5 C53 1.51(3) .
N6 C65 1.25(3) .
N6 C66 1.505(19) .
N7 C80 1.30(3) .
N7 C81 1.41(2) .
N8 C92 1.19(3) .
N8 C93 1.50(2) .
N9 C104 1.27(2) .
N9 C105 1.473(18) .
N10 C117 1.35(2) .
N10 C118 1.48(2) .
N11 C128 1.22(3) .
N11 C129 1.62(4) .
N12 C138 1.28(2) .
N12 C72 1.57(3) 3_656
O1 C2 1.31(3) .
O1 C1 1.39(3) .
O2 C7 1.342(19) .
O3 C13 1.36(2) .
O3 C12 1.55(3) .
O4 C18 1.35(2) .
O5 C24 1.31(3) .
O5 C23 1.47(3) .
O6 C29 1.32(3) .
O7 C34 1.33(3) .
O7 C33 1.52(4) .
O8 C39 1.30(3) .
O9 C46 1.45(3) .
O9 C45 1.47(4) .
O10 C51 1.34(2) .
O11 C58 1.43(2) .
O11 C59 1.43(3) .
O12 C64 1.31(2) .
O13 C73 1.42(2) .
O13 C74 1.42(3) .
O14 C79 1.34(3) .
O15 C85 1.41(2) .
O15 C86 1.44(3) .
O16 C91 1.34(3) .
O17 C98 1.35(2) .
O17 C97 1.42(2) .
O18 C103 1.31(2) .
O19 C111 1.37(3) .
O19 C110 1.471(17) .
O20 C116 1.31(2) .
O21 C122 1.31(4) .
O21 C121 1.53(3) .
O22 C127 1.21(2) .
O23 C132 1.42(3) .
O23 C131 1.48(3) .
O24 C137 1.318(19) .
O25 C140 1.16(3) .
O26 C140 1.32(2) .
O27 C142 1.23(2) .
O28 C142 1.27(3) .
O29 C144 1.24(4) .
O30 C144 1.29(4) .
O31 C146 1.29(3) .
O32 C146 1.24(3) .
O33 C148 1.26(2) .
O34 C148 1.21(2) .
O35 C150 1.25(2) .
O36 C150 1.26(3) .
O37 C152 1.24(3) .
O38 C152 1.24(3) .
O39 C154 1.31(3) .
O40 C154 1.19(2) .
O41 C156 1.19(3) .
O42 C156 1.36(3) .
O43 C158 1.21(3) .
O44 C158 1.27(2) .
O45 C160 1.25(2) .
O46 C160 1.34(3) .
O47 C162 1.24(2) .
O48 C162 1.23(2) .
O49 C164 1.25(3) .
O50 C164 1.22(3) .
O51 C168 1.24(2) .
O52 C168 1.31(3) .
O53 C166 1.25(2) .
O54 C166 1.22(2) .
O55 C170 1.27(2) .
O56 C170 1.275(18) .
O57 C172 1.19(3) .
O58 C172 1.21(2) .
O59 C174 1.28(2) .
O60 C174 1.223(19) .
O61 C176 1.33(3) .
O62 C176 1.29(3) .
O63 C178 1.25(2) .
O64 C178 1.30(2) .
O65 C180 1.28(2) .
O66 C180 1.19(2) .
O67 H67A 0.8200 .
O68 H68A 0.8200 .
O69 H69D 0.8200 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.39(3) .
C2 C7 1.45(3) .
C3 C4 1.32(3) .
C3 H3A 0.9300 .
C4 C5 1.51(4) .
C4 H4A 0.9300 .
C5 C6 1.40(2) .
C5 H5A 0.9300 .
C6 C7 1.39(3) .
C6 C8 1.42(3) .
C8 H8A 0.9300 .
C9 C10 1.51(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.58(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C84 1.51(3) 3_656
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C12 H12D 0.9600 .
C13 C18 1.30(3) .
C13 C14 1.42(3) .
C14 C15 1.32(3) .
C14 H14A 0.9300 .
C15 C16 1.42(4) .
C15 H15A 0.9300 .
C16 C17 1.36(3) .
C16 H16A 0.9300 .
C17 C18 1.46(3) .
C17 C19 1.47(3) .
C19 H19A 0.9300 .
C20 C21 1.45(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.62(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C96 1.47(3) 3_656
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C29 1.40(3) .
C24 C25 1.42(4) .
C25 C26 1.40(3) .
C25 H25A 0.9300 .
C26 C27 1.35(4) .
C26 H26A 0.9300 .
C27 C28 1.46(3) .
C27 H27A 0.9300 .
C28 C29 1.40(3) .
C28 C30 1.41(3) .
C30 H30A 0.9300 .
C31 C32 1.59(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C109 1.43(3) 3_656
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.40(4) .
C34 C39 1.48(4) .
C35 C36 1.439(10) .
C35 H35A 0.9300 .
C36 C37 1.30(4) .
C36 H36A 0.9300 .
C37 C38 1.44(4) .
C37 H37A 0.9300 .
C38 C39 1.37(3) .
C38 C40 1.44(3) .
C40 H40A 0.9300 .
C41 C42 1.48(3) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.56(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.56(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C120 1.55(3) 3_656
C44 H44B 0.9700 .
C44 H44C 0.9700 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C51 1.33(3) .
C46 C47 1.34(4) .
C47 C48 1.46(5) .
C47 H47A 0.9300 .
C48 C49 1.46(5) .
C48 H48A 0.9300 .
C49 C50 1.41(5) .
C49 H49A 0.9300 .
C50 C52 1.42(3) .
C50 C51 1.47(3) .
C52 H52A 0.9300 .
C53 C54 1.540(10) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.46(3) .
C54 H54B 0.9700 .
C54 H54A 0.9700 .
C55 C56 1.541(10) .
C55 H55B 0.9700 .
C55 H55A 0.9700 .
C56 C57 1.539(10) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C130 1.59(5) 3_656
C57 H57B 0.9700 .
C57 H57C 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C60 1.31(3) .
C59 C64 1.46(2) .
C60 C61 1.40(3) .
C60 H60A 0.9300 .
C61 C62 1.39(3) .
C61 H61A 0.9300 .
C62 C63 1.36(3) .
C62 H62A 0.9300 .
C63 C64 1.36(3) .
C63 C65 1.43(3) .
C65 H65A 0.9300 .
C66 C67 1.49(3) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C67 C68 1.58(2) .
C67 H67B 0.9700 .
C67 H67C 0.9700 .
C68 C69 1.53(3) .
C68 H68B 0.9700 .
C68 H68C 0.9700 .
C69 C70 1.52(2) .
C69 H69B 0.9700 .
C69 H69C 0.9700 .
C70 C71 1.49(3) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 C72 1.55(2) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 N12 1.57(3) 3_656
C72 H72B 0.9700 .
C72 H72C 0.9700 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 C75 1.33(3) .
C74 C79 1.40(3) .
C75 C76 1.31(3) .
C75 H75A 0.9300 .
C76 C77 1.42(4) .
C76 H76A 0.9300 .
C77 C78 1.45(3) .
C77 H77A 0.9300 .
C78 C79 1.39(3) .
C78 C80 1.48(3) .
C80 H80A 0.9300 .
C81 C82 1.46(4) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.46(3) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 C84 1.55(3) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 C11 1.51(3) 3_656
C84 H84B 0.9700 .
C84 H84C 0.9700 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 C87 1.38(3) .
C86 C91 1.41(3) .
C87 C88 1.34(3) .
C87 H87A 0.9300 .
C88 C89 1.39(3) .
C88 H88A 0.9300 .
C89 C90 1.44(3) .
C89 H89A 0.9300 .
C90 C91 1.38(3) .
C90 C92 1.46(3) .
C92 H92A 0.9300 .
C93 C94 1.46(3) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 C95 1.50(3) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C95 C96 1.541(10) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 C22 1.47(3) 3_656
C96 H96B 0.9700 .
C96 H96C 0.9700 .
C97 H97A 0.9600 .
C97 H97B 0.9600 .
C97 H97C 0.9600 .
C98 C99 1.33(3) .
C98 C103 1.43(2) .
C99 C100 1.40(3) .
C99 H99A 0.9300 .
C100 C101 1.35(3) .
C100 H10C 0.9300 .
C101 C102 1.39(2) .
C101 H10D 0.9300 .
C102 C104 1.43(2) .
C102 C103 1.48(3) .
C104 H10E 0.9300 .
C105 C106 1.54(3) .
C105 H10F 0.9700 .
C105 H10G 0.9700 .
C106 C107 1.48(3) .
C106 H10H 0.9700 .
C106 H10I 0.9700 .
C107 C108 1.54(3) .
C107 H10J 0.9700 .
C107 H10K 0.9700 .
C108 C109 1.51(3) .
C108 H10L 0.9700 .
C108 H10M 0.9700 .
C109 C32 1.43(3) 3_656
C109 H10O 0.9700 .
C109 H10P 0.9700 .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C110 H11F 0.9600 .
C111 C116 1.40(2) .
C111 C112 1.51(3) .
C112 C113 1.24(3) .
C112 H11G 0.9300 .
C113 C114 1.35(3) .
C113 H11H 0.9300 .
C114 C115 1.42(3) .
C114 H11I 0.9300 .
C115 C116 1.39(3) .
C115 C117 1.42(3) .
C117 H11J 0.9300 .
C118 C119 1.52(3) .
C118 H11K 0.9700 .
C118 H11L 0.9700 .
C119 C120 1.50(2) .
C119 H11M 0.9700 .
C119 H11N 0.9700 .
C120 C44 1.55(3) 3_656
C120 H12F 0.9700 .
C120 H12G 0.9700 .
C121 H12H 0.9600 .
C121 H12I 0.9600 .
C121 H12J 0.9600 .
C122 C123 1.36(3) .
C122 C127 1.48(3) .
C123 C124 1.3142 .
C123 H12K 0.9300 .
C124 C125 1.41(4) .
C124 H12L 0.9300 .
C125 C126 1.45(4) .
C125 H12M 0.9300 .
C126 C127 1.44(3) .
C126 C128 1.455(10) .
C128 H12O 0.9300 .
C129 C130 1.54(4) .
C129 H12P 0.9700 .
C129 H12Q 0.9700 .
C130 C57 1.59(5) 3_656
C130 H13B 0.9700 .
C130 H13C 0.9700 .
C131 H13D 0.9600 .
C131 H13E 0.9600 .
C131 H13F 0.9600 .
C132 C133 1.32(2) .
C132 C137 1.37(3) .
C133 C134 1.40(3) .
C133 H13G 0.9300 .
C134 C135 1.31(3) .
C134 H13H 0.9300 .
C135 C136 1.41(2) .
C135 H13I 0.9300 .
C136 C137 1.43(3) .
C136 C138 1.45(3) .
C138 H13J 0.9300 .
C139 C140 1.47(3) .
C139 H13K 0.9600 .
C139 H13L 0.9600 .
C139 H13M 0.9600 .
C141 C142 1.53(3) .
C141 H14C 0.9600 .
C141 H14D 0.9600 .
C141 H14E 0.9600 .
C143 C144 1.50(4) .
C143 H14F 0.9600 .
C143 H14G 0.9600 .
C143 H14H 0.9600 .
C145 C146 1.56(3) .
C145 H14I 0.9600 .
C145 H14J 0.9600 .
C145 H14K 0.9600 .
C147 C148 1.44(3) .
C147 H14L 0.9600 .
C147 H14M 0.9600 .
C147 H14N 0.9600 .
C149 C150 1.53(3) .
C149 H14O 0.9600 .
C149 H14P 0.9600 .
C149 H14Q 0.9600 .
C151 C152 1.53(3) .
C151 H15B 0.9600 .
C151 H15C 0.9600 .
C151 H15D 0.9600 .
C153 C154 1.51(4) .
C153 H15E 0.9600 .
C153 H15F 0.9600 .
C153 H15G 0.9600 .
C155 C156 1.49(3) .
C155 H15H 0.9600 .
C155 H15I 0.9600 .
C155 H15J 0.9600 .
C157 C158 1.48(3) .
C157 H15K 0.9600 .
C157 H15L 0.9600 .
C157 H15M 0.9600 .
C159 C160 1.48(2) .
C159 H15N 0.9600 .
C159 H15O 0.9600 .
C159 H15P 0.9600 .
C161 C162 1.51(2) .
C161 H16B 0.9600 .
C161 H16C 0.9600 .
C161 H16D 0.9600 .
C163 C164 1.459(10) .
C163 H16E 0.9600 .
C163 H16F 0.9600 .
C163 H16G 0.9600 .
C165 C166 1.51(3) .
C165 H16H 0.9600 .
C165 H16I 0.9600 .
C165 H16J 0.9600 .
C167 C168 1.44(4) .
C167 H16K 0.9600 .
C167 H16L 0.9600 .
C167 H16M 0.9600 .
C169 C170 1.46(2) .
C169 H16N 0.9600 .
C169 H16O 0.9600 .
C169 H16P 0.9600 .
C171 C172 1.59(4) .
C171 H17A 0.9600 .
C171 H17B 0.9600 .
C171 H17C 0.9600 .
C173 C174 1.521(19) .
C173 H17D 0.9600 .
C173 H17E 0.9600 .
C173 H17F 0.9600 .
C175 C176 1.50(4) .
C175 H17G 0.9600 .
C175 H17H 0.9600 .
C175 H17I 0.9600 .
C177 C178 1.440(10) .
C177 H17J 0.9600 .
C177 H17K 0.9600 .
C177 H17L 0.9600 .
C179 C180 1.57(2) .
C179 H17M 0.9600 .
C179 H17N 0.9600 .
C179 H17O 0.9600 .
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 ' '
