#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/99/4119913.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_4119913
loop_
_publ_author_name
'Xiaoping Yang'
'Desmond Schipper'
'Richard A. Jones'
'Lauren A. Lytwak'
'Bradley J. Holliday'
'Shaoming Huang'
_publ_section_title
;
 Anion-Dependent Self-Assembly of Near-Infrared Luminescent 24- and
 32-Metal Cd-Ln Complexes with Drum-like Architectures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8468
_journal_page_last               8471
_journal_paper_doi               10.1021/ja4031243
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C250 H312 Cd18 Cl10 Er6 N18 O88'
_chemical_formula_sum            'C250 H312 Cd18 Cl10 Er6 N18 O88'
_chemical_formula_weight         8358.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.031(8)
_cell_length_b                   22.983(5)
_cell_length_c                   47.422(10)
_cell_measurement_reflns_used    10040
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6210
_cell_measurement_theta_min      1.2910
_cell_volume                     41959(18)
_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      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1512
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            65334
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4782
_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    1.323
_exptl_crystal_description       Block
_exptl_crystal_F_000             16336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.597
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1731
_refine_ls_number_reflns         35647
_refine_ls_number_restraints     1148
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                19868
_reflns_number_total             35647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4031243_si_008.cif
_cod_data_source_block           complex-7
_cod_original_cell_volume        41959(15)
_cod_original_sg_symbol_Hall     -C2yc
_cod_database_code               4119913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Er1 Er 0.351566(14) 0.87742(2) 0.227837(13) 0.02445(14) Uani 1 1 d U .
Er2 Er 0.385286(15) 0.47507(3) 0.261009(12) 0.02665(15) Uani 1 1 d U .
Er3 Er 0.528089(16) 0.73512(2) 0.414765(13) 0.02867(15) Uani 1 1 d U .
Cd1 Cd 0.23727(2) 0.68781(4) 0.19520(2) 0.0318(2) Uani 1 1 d U .
Cd2 Cd 0.33962(2) 0.59873(4) 0.20940(2) 0.0313(2) Uani 1 1 d U .
Cd3 Cd 0.44706(3) 0.41418(4) 0.33300(2) 0.0344(2) Uani 1 1 d U .
Cd4 Cd 0.43418(3) 0.44724(5) 0.40209(2) 0.0449(3) Uani 1 1 d U .
Cd5 Cd 0.50338(3) 0.58342(4) 0.38497(2) 0.0337(2) Uani 1 1 d U .
Cd6 Cd 0.51345(3) 0.89164(4) 0.40535(2) 0.0339(2) Uani 1 1 d U .
Cd7 Cd 0.43111(3) 0.94554(5) 0.39890(2) 0.0407(3) Uani 1 1 d U .
Cd8 Cd 0.42757(3) 0.89634(4) 0.30267(2) 0.0319(2) Uani 1 1 d U .
Cd9 Cd 0.28834(2) 0.78506(4) 0.16999(2) 0.0305(2) Uani 1 1 d U .
Cl1 Cl 0.38018(15) 0.5933(3) 0.26715(12) 0.108(2) Uani 1 1 d U .
Cl2 Cl 0.39039(19) 0.8061(3) 0.27878(19) 0.149(3) Uani 1 1 d U .
Cl3 Cl 0.43005(12) 0.9631(2) 0.45045(9) 0.0678(13) Uani 1 1 d U .
Cl4 Cl 0.38277(10) 0.39026(18) 0.39828(8) 0.0560(11) Uani 1 1 d U .
Cl5 Cl 0.18160(9) 0.73330(15) 0.18835(9) 0.0493(10) Uani 1 1 d U .
N1 N 0.3762(3) 0.4036(5) 0.2191(2) 0.035(3) Uani 1 1 d U .
N2 N 0.5450(2) 0.5187(4) 0.4159(2) 0.028(2) Uani 1 1 d U .
N3 N 0.2777(3) 0.7892(5) 0.1190(3) 0.049(3) Uani 1 1 d U .
N4 N 0.5553(3) 0.9564(5) 0.4057(2) 0.044(3) Uani 1 1 d U .
N5 N 0.4425(2) 0.9931(4) 0.3089(2) 0.030(3) Uani 1 1 d U .
N6 N 0.3546(3) 0.9739(4) 0.2039(2) 0.032(3) Uani 1 1 d U .
N7 N 0.3044(2) 0.5641(4) 0.1624(2) 0.028(2) Uani 1 1 d U .
N8 N 0.5912(3) 0.7179(4) 0.4473(2) 0.037(3) Uani 1 1 d U .
N9 N 0.4896(3) 0.3479(5) 0.3351(3) 0.049(3) Uani 1 1 d U .
O1 O 0.4141(3) 0.3215(4) 0.3309(2) 0.051(3) Uani 1 1 d U .
O2 O 0.4064(2) 0.3887(4) 0.28434(18) 0.033(2) Uani 1 1 d U .
O3 O 0.5302(2) 0.6407(4) 0.42899(17) 0.033(2) Uani 1 1 d U .
O4 O 0.5329(2) 0.7153(4) 0.46952(18) 0.038(2) Uani 1 1 d U .
O5 O 0.2132(2) 0.6179(4) 0.1532(2) 0.043(2) Uani 1 1 d U .
O6 O 0.2481(2) 0.7136(3) 0.15313(18) 0.032(2) Uani 1 1 d U .
O7 O 0.4822(2) 0.9744(4) 0.3978(2) 0.042(2) Uani 1 1 d U .
O8 O 0.4324(2) 1.0487(4) 0.3894(2) 0.050(3) Uani 1 1 d U .
O9 O 0.3104(2) 0.9480(3) 0.2397(2) 0.037(2) Uani 1 1 d U .
O10 O 0.3771(2) 0.9372(3) 0.26817(17) 0.0264(19) Uani 1 1 d U .
O11 O 0.3057(2) 0.8819(4) 0.1828(2) 0.036(2) Uani 1 1 d U .
O12 O 0.2392(2) 0.8548(4) 0.15540(19) 0.040(2) Uani 1 1 d U .
O13 O 0.3322(2) 0.4157(4) 0.25613(18) 0.034(2) Uani 1 1 d U .
O14 O 0.3353(2) 0.5023(3) 0.22244(17) 0.030(2) Uani 1 1 d U .
O15 O 0.5494(2) 0.8218(3) 0.43761(17) 0.030(2) Uani 1 1 d U .
O16 O 0.5335(2) 0.9145(4) 0.46185(18) 0.039(2) Uani 1 1 d U .
O17 O 0.4861(3) 0.4093(5) 0.4438(2) 0.062(3) Uani 1 1 d U .
O18 O 0.4689(2) 0.3968(4) 0.38453(18) 0.040(2) Uani 1 1 d U .
O19 O 0.4140(2) 0.5093(3) 0.23361(17) 0.029(2) Uani 1 1 d U .
O20 O 0.3899(2) 0.5831(3) 0.20014(18) 0.031(2) Uani 1 1 d U .
O21 O 0.2852(3) 0.6150(5) 0.2157(2) 0.062(3) Uani 1 1 d U .
O22 O 0.2495(2) 0.6333(4) 0.23825(19) 0.037(2) Uani 1 1 d U .
O23 O 0.3358(2) 0.6968(4) 0.1907(2) 0.040(2) Uani 1 1 d U .
O24 O 0.3458(2) 0.7889(3) 0.19987(18) 0.032(2) Uani 1 1 d U .
O25 O 0.2760(2) 0.7634(4) 0.21178(18) 0.037(2) Uani 1 1 d U .
O26 O 0.3129(2) 0.8276(3) 0.24370(18) 0.030(2) Uani 1 1 d U .
O27 O 0.40330(19) 0.8738(3) 0.22327(18) 0.031(2) Uani 1 1 d U .
O28 O 0.4514(2) 0.8793(4) 0.26631(18) 0.033(2) Uani 1 1 d U .
O29 O 0.3739(3) 0.9257(5) 0.3723(2) 0.061(3) Uani 1 1 d U .
O30 O 0.4043(3) 0.9209(4) 0.3430(2) 0.054(3) Uani 1 1 d U .
O31 O 0.4797(2) 0.8716(3) 0.34428(17) 0.032(2) Uani 1 1 d U .
O32 O 0.5111(2) 0.8097(3) 0.37702(17) 0.036(2) Uani 1 1 d U .
O33 O 0.4631(2) 0.8619(3) 0.40890(19) 0.038(2) Uani 1 1 d U .
O34 O 0.4795(2) 0.7698(4) 0.4218(2) 0.043(2) Uani 1 1 d U .
O35 O 0.5524(2) 0.7071(3) 0.38200(18) 0.034(2) Uani 1 1 d U .
O36 O 0.5394(2) 0.6185(4) 0.36197(17) 0.033(2) Uani 1 1 d U .
O37 O 0.4813(2) 0.6867(4) 0.3751(2) 0.048(3) Uani 1 1 d U .
O38 O 0.4468(3) 0.6187(6) 0.3636(3) 0.087(4) Uani 1 1 d U .
O39 O 0.4690(2) 0.5389(4) 0.4116(2) 0.050(3) Uani 1 1 d U .
O40 O 0.4275(3) 0.5259(4) 0.4291(2) 0.057(3) Uani 1 1 d U .
O41 O 0.4109(2) 0.4656(4) 0.3495(2) 0.049(3) Uani 1 1 d U .
O42 O 0.3719(2) 0.4884(4) 0.30407(18) 0.038(2) Uani 1 1 d U .
O43 O 0.4815(2) 0.5155(4) 0.34439(18) 0.038(2) Uani 1 1 d U .
O44 O 0.4413(2) 0.4903(3) 0.29962(17) 0.030(2) Uani 1 1 d U .
C1 C 0.4191(4) 0.2825(6) 0.3577(3) 0.056(4) Uani 1 1 d U .
H1A H 0.4032 0.2503 0.3509 0.084 Uiso 1 1 calc R .
H1B H 0.4147 0.3041 0.3731 0.084 Uiso 1 1 calc R .
H1C H 0.4425 0.2682 0.3663 0.084 Uiso 1 1 calc R .
C2 C 0.4043(3) 0.2940(6) 0.3017(3) 0.037(3) Uani 1 1 d U .
C3 C 0.3984(4) 0.2355(6) 0.2967(3) 0.048(4) Uani 1 1 d U .
H3A H 0.4020 0.2108 0.3132 0.057 Uiso 1 1 calc R .
C4 C 0.3875(4) 0.2132(7) 0.2677(3) 0.051(4) Uani 1 1 d U .
H4A H 0.3848 0.1732 0.2646 0.062 Uiso 1 1 calc R .
C5 C 0.3802(4) 0.2506(6) 0.2426(4) 0.055(4) Uani 1 1 d U .
H5A H 0.3713 0.2358 0.2227 0.066 Uiso 1 1 calc R .
C6 C 0.3866(4) 0.3119(6) 0.2477(3) 0.036(3) Uani 1 1 d U .
C7 C 0.3990(3) 0.3333(5) 0.2772(3) 0.033(3) Uani 1 1 d U .
C8 C 0.3779(3) 0.3477(6) 0.2199(3) 0.043(4) Uani 1 1 d U .
H8A H 0.3732 0.3284 0.2014 0.052 Uiso 1 1 calc R .
C9 C 0.3667(4) 0.4252(6) 0.1861(3) 0.050(4) Uani 1 1 d U .
H9A H 0.3460 0.4051 0.1723 0.075 Uiso 1 1 calc R .
H9B H 0.3615 0.4665 0.1850 0.075 Uiso 1 1 calc R .
C10 C 0.6047(4) 0.4150(7) 0.3241(3) 0.050(4) Uani 1 1 d U .
H10A H 0.6032 0.3738 0.3277 0.076 Uiso 1 1 calc R .
H10B H 0.5829 0.4270 0.3079 0.076 Uiso 1 1 calc R .
C11 C 0.6106(4) 0.4496(6) 0.3543(3) 0.051(4) Uani 1 1 d U .
H11A H 0.6329 0.4389 0.3702 0.061 Uiso 1 1 calc R .
H11B H 0.6112 0.4909 0.3504 0.061 Uiso 1 1 calc R .
C12 C 0.5825(4) 0.4380(6) 0.3658(3) 0.043(4) Uani 1 1 d U .
H12A H 0.5869 0.4006 0.3761 0.051 Uiso 1 1 calc R .
H12B H 0.5603 0.4355 0.3483 0.051 Uiso 1 1 calc R .
C13 C 0.5798(4) 0.4849(6) 0.3883(3) 0.043(4) Uani 1 1 d U .
H13A H 0.6020 0.4886 0.4056 0.051 Uiso 1 1 calc R .
H13B H 0.5742 0.5222 0.3778 0.051 Uiso 1 1 calc R .
C14 C 0.5523(3) 0.4694(5) 0.3999(3) 0.035(3) Uani 1 1 d U .
H14A H 0.5312 0.4581 0.3827 0.042 Uiso 1 1 calc R .
H14B H 0.5601 0.4366 0.4138 0.042 Uiso 1 1 calc R .
C15 C 0.5600(3) 0.5193(6) 0.4458(3) 0.033(3) Uani 1 1 d U .
H15A H 0.5726 0.4861 0.4550 0.039 Uiso 1 1 calc R .
C16 C 0.5595(3) 0.5653(5) 0.4666(3) 0.031(3) Uani 1 1 d U .
C17 C 0.5758(3) 0.5532(5) 0.4980(3) 0.029(3) Uani 1 1 d U .
H17A H 0.5850 0.5162 0.5037 0.035 Uiso 1 1 calc R .
C18 C 0.5793(4) 0.5914(6) 0.5208(3) 0.041(4) Uani 1 1 d U .
H18A H 0.5911 0.5811 0.5414 0.049 Uiso 1 1 calc R .
C19 C 0.5642(4) 0.6481(6) 0.5123(3) 0.053(4) Uani 1 1 d U .
H19A H 0.5648 0.6748 0.5273 0.063 Uiso 1 1 calc R .
C20 C 0.5487(3) 0.6621(5) 0.4814(3) 0.031(3) Uani 1 1 d U .
C21 C 0.5454(3) 0.6228(5) 0.4575(3) 0.031(3) Uani 1 1 d U .
C22 C 0.5247(4) 0.7549(6) 0.4910(3) 0.050(4) Uani 1 1 d U .
H22A H 0.5295 0.7350 0.5101 0.074 Uiso 1 1 calc R .
H22B H 0.5006 0.7655 0.4819 0.074 Uiso 1 1 calc R .
H22C H 0.5388 0.7893 0.4949 0.074 Uiso 1 1 calc R .
C23 C 0.1962(4) 0.5645(6) 0.1538(4) 0.062(5) Uani 1 1 d U .
H23A H 0.2039 0.5347 0.1437 0.094 Uiso 1 1 calc R .
H23B H 0.1716 0.5693 0.1433 0.094 Uiso 1 1 calc R .
H23C H 0.2019 0.5534 0.1748 0.094 Uiso 1 1 calc R .
C24 C 0.2150(3) 0.6337(6) 0.1256(3) 0.038(3) Uani 1 1 d U .
C25 C 0.1996(4) 0.6024(7) 0.0988(4) 0.058(4) Uani 1 1 d U .
H25A H 0.1876 0.5683 0.0987 0.069 Uiso 1 1 calc R .
C26 C 0.2019(4) 0.6220(7) 0.0711(4) 0.059(4) Uani 1 1 d U .
H26A H 0.1913 0.6015 0.0528 0.070 Uiso 1 1 calc R .
C27 C 0.2205(4) 0.6723(7) 0.0723(3) 0.052(4) Uani 1 1 d U .
H27A H 0.2228 0.6850 0.0545 0.063 Uiso 1 1 calc R .
C28 C 0.2361(4) 0.7050(6) 0.0997(3) 0.047(4) Uani 1 1 d U .
C29 C 0.2342(3) 0.6856(5) 0.1266(3) 0.027(3) Uani 1 1 d U .
C30 C 0.2567(4) 0.7569(6) 0.0970(3) 0.049(4) Uani 1 1 d U .
H30A H 0.2540 0.7669 0.0771 0.059 Uiso 1 1 calc R .
C31 C 0.2949(4) 0.8344(7) 0.1093(4) 0.062(5) Uani 1 1 d U .
H31A H 0.2938 0.8708 0.1193 0.074 Uiso 1 1 calc R .
H31B H 0.2833 0.8399 0.0872 0.074 Uiso 1 1 calc R .
C32 C 0.3322(4) 0.8174(7) 0.1178(4) 0.058(4) Uani 1 1 d U .
H32A H 0.3327 0.7844 0.1053 0.069 Uiso 1 1 calc R .
H32B H 0.3420 0.8050 0.1391 0.069 Uiso 1 1 calc R .
C35 C 0.3559(4) 0.8676(7) 0.1135(4) 0.063(5) Uiso 1 1 d . .
H35C H 0.3454 0.8828 0.0927 0.076 Uiso 1 1 calc R .
H35D H 0.3579 0.8993 0.1277 0.076 Uiso 1 1 calc R .
C33 C 0.3896(5) 0.8449(8) 0.1193(4) 0.082(6) Uani 1 1 d U .
H33B H 0.3880 0.8181 0.1030 0.123 Uiso 1 1 calc R .
H33C H 0.3981 0.8234 0.1385 0.123 Uiso 1 1 calc R .
C34 C 0.5832(4) 0.8960(7) 0.3787(4) 0.066(5) Uani 1 1 d U .
H34A H 0.5839 0.9248 0.3640 0.079 Uiso 1 1 calc R .
H34B H 0.5600 0.8795 0.3705 0.079 Uiso 1 1 calc R .
C36 C 0.5891(4) 0.9270(7) 0.4090(4) 0.065(5) Uani 1 1 d U .
H36A H 0.5961 0.8992 0.4258 0.078 Uiso 1 1 calc R .
H36B H 0.6073 0.9559 0.4136 0.078 Uiso 1 1 calc R .
C37 C 0.5525(4) 1.0112(6) 0.4044(3) 0.046(4) Uani 1 1 d U .
H37A H 0.5726 1.0314 0.4067 0.056 Uiso 1 1 calc R .
C38 C 0.5231(4) 1.0462(6) 0.3998(3) 0.046(4) Uani 1 1 d U .
C39 C 0.5298(5) 1.1076(7) 0.3979(4) 0.070(5) Uani 1 1 d U .
H39A H 0.5512 1.1189 0.3983 0.084 Uiso 1 1 calc R .
C40 C 0.5051(6) 1.1506(9) 0.3956(4) 0.091(6) Uani 1 1 d U .
H40A H 0.5106 1.1899 0.3969 0.109 Uiso 1 1 calc R .
C41 C 0.4698(5) 1.1309(8) 0.3911(4) 0.078(6) Uani 1 1 d U .
H41A H 0.4520 1.1575 0.3878 0.093 Uiso 1 1 calc R .
C42 C 0.4641(4) 1.0702(6) 0.3921(3) 0.047(4) Uani 1 1 d U .
C43 C 0.4904(3) 1.0272(5) 0.3969(3) 0.031(3) Uani 1 1 d U .
C44 C 0.4075(4) 1.0876(7) 0.3935(4) 0.072(5) Uani 1 1 d U .
H44A H 0.4059 1.1227 0.3820 0.108 Uiso 1 1 calc R .
H44B H 0.4149 1.0969 0.4149 0.108 Uiso 1 1 calc R .
H44C H 0.3852 1.0691 0.3862 0.108 Uiso 1 1 calc R .
C45 C 0.2746(4) 0.9444(6) 0.2323(3) 0.052(4) Uani 1 1 d U .
H45A H 0.2690 0.9676 0.2464 0.078 Uiso 1 1 calc R .
H45B H 0.2684 0.9046 0.2336 0.078 Uiso 1 1 calc R .
H45C H 0.2621 0.9584 0.2117 0.078 Uiso 1 1 calc R .
C46 C 0.3277(3) 0.9965(5) 0.2586(3) 0.027(3) Uani 1 1 d U .
C47 C 0.3116(3) 1.0443(5) 0.2623(3) 0.033(3) Uani 1 1 d U .
H47A H 0.2876 1.0472 0.2520 0.040 Uiso 1 1 calc R .
C48 C 0.3297(4) 1.0894(6) 0.2812(3) 0.042(4) Uani 1 1 d U .
H48A H 0.3184 1.1224 0.2838 0.050 Uiso 1 1 calc R .
C49 C 0.3654(4) 1.0834(6) 0.2960(3) 0.039(3) Uani 1 1 d U .
H49A H 0.3782 1.1130 0.3089 0.047 Uiso 1 1 calc R .
C50 C 0.3831(3) 1.0327(5) 0.2920(3) 0.030(3) Uani 1 1 d U .
C51 C 0.3627(3) 0.9866(5) 0.2727(3) 0.027(3) Uani 1 1 d U .
C52 C 0.4215(3) 1.0340(5) 0.3073(3) 0.034(3) Uani 1 1 d U .
H52A H 0.4314 1.0688 0.3168 0.041 Uiso 1 1 calc R .
C53 C 0.4802(3) 1.0063(5) 0.3234(3) 0.030(3) Uani 1 1 d U .
H53A H 0.4918 0.9769 0.3388 0.036 Uiso 1 1 calc R .
H53B H 0.4836 1.0436 0.3338 0.036 Uiso 1 1 calc R .
C54 C 0.4968(3) 1.0080(6) 0.2997(3) 0.030(3) Uani 1 1 d U .
H54A H 0.4903 0.9732 0.2871 0.036 Uiso 1 1 calc R .
H54B H 0.4880 1.0413 0.2863 0.036 Uiso 1 1 calc R .
C55 C 0.5359(3) 1.0117(5) 0.3153(3) 0.025(3) Uani 1 1 d U .
H55A H 0.5446 0.9780 0.3284 0.030 Uiso 1 1 calc R .
H55B H 0.5422 1.0460 0.3283 0.030 Uiso 1 1 calc R .
C56 C 0.5545(3) 1.0149(5) 0.2922(3) 0.025(3) Uani 1 1 d U .
H56A H 0.5429 0.9887 0.2751 0.030 Uiso 1 1 calc R .
H56B H 0.5521 1.0541 0.2839 0.030 Uiso 1 1 calc R .
C57 C 0.5926(3) 0.9994(6) 0.3069(3) 0.036(3) Uani 1 1 d U .
H57B H 0.5949 0.9599 0.3147 0.054 Uiso 1 1 calc R .
H57C H 0.6041 1.0251 0.3242 0.054 Uiso 1 1 calc R .
C58 C 0.3893(3) 1.0038(6) 0.2152(3) 0.033(3) Uani 1 1 d U .
H58A H 0.4042 0.9870 0.2349 0.049 Uiso 1 1 calc R .
H58B H 0.3860 1.0446 0.2187 0.049 Uiso 1 1 calc R .
C59 C 0.3297(4) 1.0035(6) 0.1852(3) 0.039(3) Uani 1 1 d U .
H59A H 0.3351 1.0406 0.1806 0.047 Uiso 1 1 calc R .
C60 C 0.2936(4) 0.9853(6) 0.1700(3) 0.044(4) Uani 1 1 d U .
C61 C 0.2694(4) 1.0292(6) 0.1558(3) 0.052(4) Uani 1 1 d U .
H61A H 0.2766 1.0675 0.1559 0.062 Uiso 1 1 calc R .
C62 C 0.2341(4) 1.0146(7) 0.1414(4) 0.063(5) Uani 1 1 d U .
H62A H 0.2177 1.0436 0.1323 0.075 Uiso 1 1 calc R .
C63 C 0.2230(4) 0.9565(7) 0.1406(4) 0.058(4) Uani 1 1 d U .
H63A H 0.1995 0.9474 0.1312 0.069 Uiso 1 1 calc R .
C64 C 0.2465(3) 0.9140(6) 0.1534(3) 0.041(4) Uani 1 1 d U .
C65 C 0.2825(3) 0.9244(6) 0.1695(3) 0.035(3) Uani 1 1 d U .
C66 C 0.2026(3) 0.8389(6) 0.1395(3) 0.050(4) Uani 1 1 d U .
H66A H 0.1883 0.8705 0.1407 0.075 Uiso 1 1 calc R .
H66B H 0.1978 0.8050 0.1490 0.075 Uiso 1 1 calc R .
H66C H 0.1975 0.8307 0.1183 0.075 Uiso 1 1 calc R .
C67 C 0.3262(4) 0.3779(6) 0.2772(3) 0.049(4) Uani 1 1 d U .
H67A H 0.3016 0.3730 0.2711 0.073 Uiso 1 1 calc R .
H67B H 0.3362 0.3944 0.2975 0.073 Uiso 1 1 calc R .
H67C H 0.3366 0.3407 0.2773 0.073 Uiso 1 1 calc R .
C68 C 0.3048(3) 0.4192(5) 0.2267(3) 0.029(3) Uani 1 1 d U .
C69 C 0.2782(4) 0.3797(6) 0.2160(3) 0.048(4) Uani 1 1 d U .
H69A H 0.2770 0.3489 0.2283 0.058 Uiso 1 1 calc R .
C70 C 0.2525(4) 0.3870(6) 0.1855(3) 0.048(4) Uani 1 1 d U .
H70A H 0.2341 0.3611 0.1774 0.058 Uiso 1 1 calc R .
C71 C 0.2556(4) 0.4337(6) 0.1683(3) 0.044(4) Uani 1 1 d U .
H71A H 0.2389 0.4379 0.1484 0.052 Uiso 1 1 calc R .
C72 C 0.2828(4) 0.4753(6) 0.1794(3) 0.041(4) Uani 1 1 d U .
C73 C 0.3081(3) 0.4667(5) 0.2099(3) 0.030(3) Uani 1 1 d U .
C74 C 0.2840(3) 0.5191(6) 0.1577(3) 0.036(3) Uani 1 1 d U .
H74A H 0.2679 0.5143 0.1376 0.043 Uiso 1 1 calc R .
C75 C 0.2999(3) 0.5999(5) 0.1353(3) 0.030(3) Uani 1 1 d U .
H75A H 0.2995 0.6407 0.1404 0.036 Uiso 1 1 calc R .
H75B H 0.2779 0.5906 0.1187 0.036 Uiso 1 1 calc R .
C76 C 0.3293(3) 0.5898(5) 0.1244(3) 0.026(3) Uani 1 1 d U .
H76A H 0.3255 0.5528 0.1137 0.032 Uiso 1 1 calc R .
H76B H 0.3512 0.5875 0.1422 0.032 Uiso 1 1 calc R .
C77 C 0.3317(3) 0.6390(6) 0.1023(3) 0.036(3) Uani 1 1 d U .
H77A H 0.3089 0.6445 0.0860 0.043 Uiso 1 1 calc R .
H77B H 0.3381 0.6751 0.1139 0.043 Uiso 1 1 calc R .
C78 C 0.3572(4) 0.6279(6) 0.0880(3) 0.039(3) Uani 1 1 d U .
H78A H 0.3474 0.5992 0.0718 0.058 Uiso 1 1 calc R .
H78B H 0.3782 0.6116 0.1035 0.058 Uiso 1 1 calc R .
C79 C 0.6333(3) 0.6821(5) 0.4255(3) 0.034(3) Uani 1 1 d U .
H79A H 0.6224 0.7105 0.4094 0.050 Uiso 1 1 calc R .
H79B H 0.6542 0.6994 0.4408 0.050 Uiso 1 1 calc R .
C80 C 0.6072(3) 0.6659(5) 0.4412(3) 0.029(3) Uani 1 1 d U .
H80A H 0.5893 0.6401 0.4278 0.035 Uiso 1 1 calc R .
H80B H 0.6198 0.6455 0.4604 0.035 Uiso 1 1 calc R .
C81 C 0.6108(4) 0.7477(6) 0.4720(3) 0.044(4) Uani 1 1 d U .
H81A H 0.6331 0.7339 0.4831 0.053 Uiso 1 1 calc R .
C82 C 0.6005(3) 0.8009(6) 0.4836(3) 0.035(3) Uani 1 1 d U .
C83 C 0.6210(3) 0.8198(6) 0.5129(3) 0.034(3) Uani 1 1 d U .
H83A H 0.6409 0.7986 0.5244 0.041 Uiso 1 1 calc R .
C84 C 0.6136(4) 0.8680(6) 0.5257(3) 0.041(4) Uani 1 1 d U .
H84A H 0.6281 0.8782 0.5458 0.050 Uiso 1 1 calc R .
C85 C 0.5852(3) 0.9018(6) 0.5098(3) 0.039(3) Uani 1 1 d U .
H85A H 0.5803 0.9349 0.5187 0.047 Uiso 1 1 calc R .
C86 C 0.5637(3) 0.8850(5) 0.4796(3) 0.033(3) Uani 1 1 d U .
C87 C 0.5716(3) 0.8349(5) 0.4667(3) 0.032(3) Uani 1 1 d U .
C88 C 0.5258(4) 0.9691(6) 0.4737(3) 0.057(4) Uani 1 1 d U .
H88A H 0.5258 0.9627 0.4937 0.086 Uiso 1 1 calc R .
H88B H 0.5034 0.9831 0.4599 0.086 Uiso 1 1 calc R .
H88C H 0.5431 0.9975 0.4752 0.086 Uiso 1 1 calc R .
C89 C 0.4999(4) 0.4321(7) 0.4755(3) 0.072(5) Uani 1 1 d U .
H89A H 0.5135 0.4026 0.4894 0.108 Uiso 1 1 calc R .
H89B H 0.4810 0.4432 0.4808 0.108 Uiso 1 1 calc R .
H89C H 0.5143 0.4654 0.4769 0.108 Uiso 1 1 calc R .
C90 C 0.5054(4) 0.3758(6) 0.4350(3) 0.049(4) Uani 1 1 d U .
C91 C 0.5363(4) 0.3446(7) 0.4547(4) 0.060(5) Uani 1 1 d U .
H91A H 0.5443 0.3503 0.4759 0.072 Uiso 1 1 calc R .
C92 C 0.5542(5) 0.3075(8) 0.4442(4) 0.082(6) Uani 1 1 d U .
H92A H 0.5723 0.2857 0.4582 0.099 Uiso 1 1 calc R .
C93 C 0.5458(5) 0.3016(7) 0.4122(4) 0.074(5) Uani 1 1 d U .
H93A H 0.5592 0.2782 0.4053 0.089 Uiso 1 1 calc R .
C94 C 0.5166(4) 0.3319(6) 0.3910(3) 0.044(4) Uani 1 1 d U .
C95 C 0.4967(4) 0.3679(6) 0.4018(3) 0.044(4) Uani 1 1 d U .
C96 C 0.5117(4) 0.3221(6) 0.3591(3) 0.049(4) Uani 1 1 d U .
H96A H 0.5260 0.2945 0.3558 0.059 Uiso 1 1 calc R .
C97 C 0.4900(4) 0.3373(8) 0.3042(3) 0.067(5) Uani 1 1 d U .
H97A H 0.4668 0.3259 0.2901 0.080 Uiso 1 1 calc R .
H97B H 0.5053 0.3047 0.3058 0.080 Uiso 1 1 calc R .
C98 C 0.5013(6) 0.3877(9) 0.2902(4) 0.092(6) Uani 1 1 d DU .
H98A H 0.5260 0.3935 0.3017 0.110 Uiso 1 1 d R .
H98B H 0.4892 0.4218 0.2929 0.110 Uiso 1 1 d R .
C99' C 0.4933(11) 0.3580(17) 0.2585(6) 0.068 Uiso 0.43(2) 1 d PD 1
H99D H 0.4915 0.3171 0.2626 0.102 Uiso 0.43(2) 1 calc PR 1
H99E H 0.4697 0.3703 0.2460 0.102 Uiso 0.43(2) 1 calc PR 1
C99 C 0.4942(9) 0.4059(13) 0.2564(5) 0.065 Uiso 0.57(2) 1 d PD 2
H99A H 0.4731 0.3849 0.2444 0.098 Uiso 0.57(2) 1 calc PR 2
H99C H 0.4871 0.4462 0.2557 0.098 Uiso 0.57(2) 1 calc PR 2
C100 C 0.4489(4) 0.5581(6) 0.2106(3) 0.055(4) Uani 1 1 d U .
H10D H 0.4514 0.5983 0.2063 0.083 Uiso 1 1 calc R .
H10E H 0.4481 0.5347 0.1935 0.083 Uiso 1 1 calc R .
H10F H 0.4682 0.5464 0.2289 0.083 Uiso 1 1 calc R .
C101 C 0.4153(4) 0.5501(6) 0.2152(3) 0.044 Uiso 1 1 d . .
C102 C 0.2929(4) 0.5624(6) 0.2634(3) 0.061(5) Uani 1 1 d U .
H10G H 0.3123 0.5448 0.2610 0.091 Uiso 1 1 calc R .
H10H H 0.2766 0.5328 0.2631 0.091 Uiso 1 1 calc R .
H10I H 0.3007 0.5828 0.2827 0.091 Uiso 1 1 calc R .
C103 C 0.2752(4) 0.6053(6) 0.2370(3) 0.041(4) Uani 1 1 d U .
C104 C 0.3954(3) 0.7238(6) 0.2210(3) 0.044(4) Uani 1 1 d U .
H10J H 0.4076 0.7593 0.2291 0.066 Uiso 1 1 calc R .
H10K H 0.4043 0.7064 0.2072 0.066 Uiso 1 1 calc R .
H10L H 0.3984 0.6974 0.2376 0.066 Uiso 1 1 calc R .
C105 C 0.3572(3) 0.7367(5) 0.2037(3) 0.032(3) Uani 1 1 d U .
C106 C 0.2802(5) 0.7670(8) 0.2641(4) 0.079(6) Uani 1 1 d U .
H10M H 0.2933 0.7880 0.2827 0.118 Uiso 1 1 calc R .
H10N H 0.2852 0.7262 0.2675 0.118 Uiso 1 1 calc R .
H10O H 0.2559 0.7734 0.2584 0.118 Uiso 1 1 calc R .
C107 C 0.2905(3) 0.7884(5) 0.2379(3) 0.029(3) Uani 1 1 d U .
C108 C 0.4552(3) 0.8493(5) 0.2181(3) 0.032(3) Uani 1 1 d U .
H10P H 0.4386 0.8433 0.1974 0.048 Uiso 1 1 calc R .
H10Q H 0.4673 0.8135 0.2261 0.048 Uiso 1 1 calc R .
H10R H 0.4715 0.8786 0.2184 0.048 Uiso 1 1 calc R .
C109 C 0.4359(3) 0.8692(5) 0.2385(3) 0.028(3) Uani 1 1 d U .
C110 C 0.3436(4) 0.8943(7) 0.3205(3) 0.069(5) Uani 1 1 d U .
H11C H 0.3435 0.9095 0.3016 0.103 Uiso 1 1 calc R .
H11D H 0.3237 0.9085 0.3234 0.103 Uiso 1 1 calc R .
H11E H 0.3429 0.8526 0.3196 0.103 Uiso 1 1 calc R .
C111 C 0.3759(4) 0.9134(6) 0.3467(3) 0.054(4) Uani 1 1 d U .
C112 C 0.4892(4) 0.7781(6) 0.3236(3) 0.049(4) Uani 1 1 d U .
H11F H 0.5022 0.7436 0.3325 0.073 Uiso 1 1 calc R .
H11G H 0.4976 0.7949 0.3094 0.073 Uiso 1 1 calc R .
H11H H 0.4651 0.7682 0.3130 0.073 Uiso 1 1 calc R .
C113 C 0.4934(3) 0.8229(5) 0.3496(3) 0.027(3) Uani 1 1 d U .
C114 C 0.4253(5) 0.8012(8) 0.4224(4) 0.092(6) Uani 1 1 d U .
H11I H 0.4124 0.8371 0.4180 0.138 Uiso 1 1 calc R .
H11J H 0.4316 0.7910 0.4436 0.138 Uiso 1 1 calc R .
H11K H 0.4112 0.7710 0.4094 0.138 Uiso 1 1 calc R .
C115 C 0.4581(3) 0.8087(6) 0.4163(3) 0.038(3) Uani 1 1 d U .
C116 C 0.5700(4) 0.6832(5) 0.3422(3) 0.039(4) Uani 1 1 d U .
H11L H 0.5686 0.6507 0.3290 0.059 Uiso 1 1 calc R .
H11M H 0.5939 0.6925 0.3541 0.059 Uiso 1 1 calc R .
H11N H 0.5585 0.7162 0.3299 0.059 Uiso 1 1 calc R .
C117 C 0.5526(4) 0.6677(6) 0.3632(3) 0.048 Uiso 1 1 d . .
C118 C 0.4203(6) 0.7085(9) 0.3622(5) 0.102 Uiso 1 1 d . .
H11O H 0.4005 0.6892 0.3472 0.154 Uiso 1 1 calc R .
H11P H 0.4212 0.7479 0.3559 0.154 Uiso 1 1 calc R .
H11Q H 0.4183 0.7084 0.3817 0.154 Uiso 1 1 calc R .
C119 C 0.4558(5) 0.6744(7) 0.3656(3) 0.068(5) Uani 1 1 d U .
C120 C 0.4547(4) 0.6192(6) 0.4367(3) 0.061(5) Uani 1 1 d U .
H12C H 0.4786 0.6261 0.4499 0.092 Uiso 1 1 calc R .
H12D H 0.4405 0.6257 0.4480 0.092 Uiso 1 1 calc R .
H12E H 0.4477 0.6453 0.4195 0.092 Uiso 1 1 calc R .
C121 C 0.4504(4) 0.5577(6) 0.4254(3) 0.048(4) Uani 1 1 d U .
C122 C 0.3631(5) 0.5239(8) 0.3476(4) 0.079(6) Uani 1 1 d U .
H12F H 0.3423 0.5400 0.3322 0.118 Uiso 1 1 calc R .
H12G H 0.3776 0.5548 0.3596 0.118 Uiso 1 1 calc R .
H12H H 0.3571 0.4985 0.3608 0.118 Uiso 1 1 calc R .
C123 C 0.3827(4) 0.4895(6) 0.3320(3) 0.041(4) Uani 1 1 d U .
C124 C 0.4677(4) 0.5859(6) 0.3018(3) 0.044(4) Uani 1 1 d U .
H12I H 0.4517 0.5875 0.2806 0.067 Uiso 1 1 calc R .
H12J H 0.4910 0.5890 0.3032 0.067 Uiso 1 1 calc R .
H12K H 0.4630 0.6175 0.3129 0.067 Uiso 1 1 calc R .
C125 C 0.4632(3) 0.5265(6) 0.3162(3) 0.038(3) 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'
Cl Cl 0.1484 0.1585 '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
O11 Er1 O10 136.0(3) . .
O11 Er1 O27 113.7(3) . .
O10 Er1 O27 87.5(3) . .
O11 Er1 O26 83.5(3) . .
O10 Er1 O26 100.4(3) . .
O27 Er1 O26 145.7(3) . .
O11 Er1 O24 69.6(3) . .
O10 Er1 O24 154.4(3) . .
O27 Er1 O24 78.7(3) . .
O26 Er1 O24 80.4(3) . .
O11 Er1 N6 73.0(3) . .
O10 Er1 N6 75.6(3) . .
O27 Er1 N6 76.5(3) . .
O26 Er1 N6 137.8(3) . .
O24 Er1 N6 120.8(3) . .
O11 Er1 O9 77.6(3) . .
O10 Er1 O9 64.1(3) . .
O27 Er1 O9 142.3(3) . .
O26 Er1 O9 68.1(3) . .
O24 Er1 O9 136.6(3) . .
N6 Er1 O9 72.9(3) . .
O11 Er1 Cl2 145.4(2) . .
O10 Er1 Cl2 73.4(2) . .
O27 Er1 Cl2 79.3(3) . .
O26 Er1 Cl2 71.3(2) . .
O24 Er1 Cl2 82.9(2) . .
N6 Er1 Cl2 141.1(3) . .
O9 Er1 Cl2 112.5(2) . .
O11 Er1 Cd9 38.4(2) . .
O10 Er1 Cd9 162.3(2) . .
O27 Er1 Cd9 110.1(2) . .
O26 Er1 Cd9 64.31(19) . .
O24 Er1 Cd9 37.2(2) . .
N6 Er1 Cd9 109.1(2) . .
O9 Er1 Cd9 100.37(18) . .
Cl2 Er1 Cd9 107.55(13) . .
O19 Er2 O14 88.6(3) . .
O19 Er2 O2 113.2(3) . .
O14 Er2 O2 133.9(3) . .
O19 Er2 O42 146.3(3) . .
O14 Er2 O42 101.5(3) . .
O2 Er2 O42 82.7(3) . .
O19 Er2 O44 78.2(3) . .
O14 Er2 O44 154.9(3) . .
O2 Er2 O44 71.3(3) . .
O42 Er2 O44 79.5(3) . .
O19 Er2 N1 73.4(3) . .
O14 Er2 N1 75.0(3) . .
O2 Er2 N1 73.5(3) . .
O42 Er2 N1 140.2(3) . .
O44 Er2 N1 120.2(3) . .
O19 Er2 O13 142.4(3) . .
O14 Er2 O13 65.0(3) . .
O2 Er2 O13 74.5(3) . .
O42 Er2 O13 69.0(3) . .
O44 Er2 O13 135.7(3) . .
N1 Er2 O13 74.1(3) . .
O19 Er2 Cl1 78.3(2) . .
O14 Er2 Cl1 74.0(2) . .
O2 Er2 Cl1 147.5(2) . .
O42 Er2 Cl1 73.9(2) . .
O44 Er2 Cl1 82.4(2) . .
N1 Er2 Cl1 138.1(3) . .
O13 Er2 Cl1 115.9(2) . .
O19 Er2 Cd3 109.4(2) . .
O14 Er2 Cd3 162.0(2) . .
O2 Er2 Cd3 38.3(2) . .
O42 Er2 Cd3 64.1(2) . .
O44 Er2 Cd3 38.22(19) . .
N1 Er2 Cd3 108.6(2) . .
O13 Er2 Cd3 98.53(17) . .
Cl1 Er2 Cd3 109.70(11) . .
O3 Er3 O35 87.6(3) . .
O3 Er3 O15 137.5(3) . .
O35 Er3 O15 112.1(3) . .
O3 Er3 O34 102.5(3) . .
O35 Er3 O34 148.6(3) . .
O15 Er3 O34 80.4(3) . .
O3 Er3 O32 151.8(3) . .
O35 Er3 O32 76.7(3) . .
O15 Er3 O32 70.6(3) . .
O34 Er3 O32 81.1(3) . .
O3 Er3 O37 73.0(3) . .
O35 Er3 O37 77.4(3) . .
O15 Er3 O37 145.9(3) . .
O34 Er3 O37 77.3(3) . .
O32 Er3 O37 80.8(3) . .
O3 Er3 N8 76.1(3) . .
O35 Er3 N8 73.8(3) . .
O15 Er3 N8 74.3(3) . .
O34 Er3 N8 137.4(3) . .
O32 Er3 N8 120.1(3) . .
O37 Er3 N8 138.2(3) . .
O3 Er3 O4 63.3(3) . .
O35 Er3 O4 140.3(3) . .
O15 Er3 O4 79.4(3) . .
O34 Er3 O4 68.6(3) . .
O32 Er3 O4 140.4(3) . .
O37 Er3 O4 115.0(3) . .
N8 Er3 O4 73.4(3) . .
O3 Er3 Cd6 165.2(2) . .
O35 Er3 Cd6 107.2(2) . .
O15 Er3 Cd6 37.66(19) . .
O34 Er3 Cd6 64.4(2) . .
O32 Er3 Cd6 37.80(18) . .
O37 Er3 Cd6 108.6(2) . .
N8 Er3 Cd6 108.4(2) . .
O4 Er3 Cd6 103.9(2) . .
O22 Cd1 O25 103.7(3) . .
O22 Cd1 O6 150.6(3) . .
O25 Cd1 O6 75.0(3) . .
O22 Cd1 O5 104.0(3) . .
O25 Cd1 O5 141.6(3) . .
O6 Cd1 O5 67.8(3) . .
O22 Cd1 Cl5 102.3(2) . .
O25 Cd1 Cl5 103.3(2) . .
O6 Cd1 Cl5 106.6(2) . .
O5 Cd1 Cl5 96.3(2) . .
O22 Cd1 O21 54.9(3) . .
O25 Cd1 O21 91.4(3) . .
O6 Cd1 O21 95.8(3) . .
O5 Cd1 O21 83.2(3) . .
Cl5 Cd1 O21 155.8(2) . .
O22 Cd1 C103 27.5(3) . .
O25 Cd1 C103 98.6(3) . .
O6 Cd1 C103 123.1(3) . .
O5 Cd1 C103 93.8(3) . .
Cl5 Cd1 C103 129.4(3) . .
O21 Cd1 C103 27.4(3) . .
N7 Cd2 O14 80.6(3) . .
N7 Cd2 O20 92.5(3) . .
O14 Cd2 O20 94.3(3) . .
N7 Cd2 O23 92.7(3) . .
O14 Cd2 O23 172.0(3) . .
O20 Cd2 O23 90.4(3) . .
N7 Cd2 O21 84.3(4) . .
O14 Cd2 O21 86.4(3) . .
O20 Cd2 O21 176.5(3) . .
O23 Cd2 O21 88.5(3) . .
N7 Cd2 Cl1 156.6(3) . .
O14 Cd2 Cl1 76.2(2) . .
O20 Cd2 Cl1 86.0(2) . .
O23 Cd2 Cl1 110.7(3) . .
O21 Cd2 Cl1 97.5(3) . .
O18 Cd3 O41 76.2(3) . .
O18 Cd3 O44 139.1(3) . .
O41 Cd3 O44 86.7(3) . .
O18 Cd3 N9 82.4(4) . .
O41 Cd3 N9 158.1(4) . .
O44 Cd3 N9 113.1(4) . .
O18 Cd3 O2 147.1(3) . .
O41 Cd3 O2 98.3(3) . .
O44 Cd3 O2 71.2(3) . .
N9 Cd3 O2 97.1(3) . .
O18 Cd3 O1 82.8(3) . .
O41 Cd3 O1 91.3(4) . .
O44 Cd3 O1 135.2(3) . .
N9 Cd3 O1 81.3(4) . .
O2 Cd3 O1 64.8(3) . .
O18 Cd3 Er2 154.7(2) . .
O41 Cd3 Er2 78.5(2) . .
O44 Cd3 Er2 39.26(18) . .
N9 Cd3 Er2 122.6(3) . .
O2 Cd3 Er2 37.2(2) . .
O1 Cd3 Er2 96.5(2) . .
O18 Cd4 O40 148.0(3) . .
O18 Cd4 O41 75.7(3) . .
O40 Cd4 O41 111.3(3) . .
O18 Cd4 O17 67.5(3) . .
O40 Cd4 O17 95.7(4) . .
O41 Cd4 O17 142.0(4) . .
O18 Cd4 Cl4 112.1(2) . .
O40 Cd4 Cl4 99.1(3) . .
O41 Cd4 Cl4 92.3(3) . .
O17 Cd4 Cl4 109.9(3) . .
O18 Cd4 O39 94.6(3) . .
O40 Cd4 O39 55.3(3) . .
O41 Cd4 O39 90.2(3) . .
O17 Cd4 O39 83.5(3) . .
Cl4 Cd4 O39 153.0(3) . .
O18 Cd4 C121 121.9(3) . .
O40 Cd4 C121 27.6(3) . .
O41 Cd4 C121 101.2(3) . .
O17 Cd4 C121 90.4(3) . .
Cl4 Cd4 C121 126.0(3) . .
O39 Cd4 C121 27.8(3) . .
N2 Cd5 O38 151.7(4) . .
N2 Cd5 O36 92.9(3) . .
O38 Cd5 O36 114.7(4) . .
N2 Cd5 O3 79.9(3) . .
O38 Cd5 O3 103.6(4) . .
O36 Cd5 O3 92.9(3) . .
N2 Cd5 O43 92.3(3) . .
O38 Cd5 O43 83.1(4) . .
O36 Cd5 O43 87.8(3) . .
O3 Cd5 O43 172.2(3) . .
N2 Cd5 O39 82.0(3) . .
O38 Cd5 O39 70.3(4) . .
O36 Cd5 O39 174.8(3) . .
O3 Cd5 O39 87.1(3) . .
O43 Cd5 O39 91.5(3) . .
N2 Cd5 O37 148.1(3) . .
O38 Cd5 O37 49.9(4) . .
O36 Cd5 O37 81.2(3) . .
O3 Cd5 O37 69.2(3) . .
O43 Cd5 O37 118.5(3) . .
O39 Cd5 O37 103.6(3) . .
O7 Cd6 O32 135.5(3) . .
O7 Cd6 O33 76.6(3) . .
O32 Cd6 O33 88.5(3) . .
O7 Cd6 N4 81.4(4) . .
O32 Cd6 N4 112.9(4) . .
O33 Cd6 N4 156.6(4) . .
O7 Cd6 O15 151.0(3) . .
O32 Cd6 O15 71.4(3) . .
O33 Cd6 O15 97.0(3) . .
N4 Cd6 O15 98.6(3) . .
O7 Cd6 O16 85.3(3) . .
O32 Cd6 O16 135.4(3) . .
O33 Cd6 O16 84.7(3) . .
N4 Cd6 O16 85.9(4) . .
O15 Cd6 O16 65.8(3) . .
O7 Cd6 Er3 155.5(2) . .
O32 Cd6 Er3 39.4(2) . .
O33 Cd6 Er3 79.2(2) . .
N4 Cd6 Er3 123.1(3) . .
O15 Cd6 Er3 36.92(19) . .
O16 Cd6 Er3 96.17(19) . .
O29 Cd7 O7 148.0(3) . .
O29 Cd7 O33 110.5(3) . .
O7 Cd7 O33 76.6(3) . .
O29 Cd7 O8 101.1(4) . .
O7 Cd7 O8 67.4(3) . .
O33 Cd7 O8 144.0(3) . .
O29 Cd7 O30 55.8(3) . .
O7 Cd7 O30 94.0(3) . .
O33 Cd7 O30 90.4(3) . .
O8 Cd7 O30 93.5(3) . .
O29 Cd7 Cl3 98.4(3) . .
O7 Cd7 Cl3 111.4(2) . .
O33 Cd7 Cl3 100.0(2) . .
O8 Cd7 Cl3 91.9(3) . .
O30 Cd7 Cl3 154.1(3) . .
O29 Cd7 C111 27.8(3) . .
O7 Cd7 C111 121.8(3) . .
O33 Cd7 C111 100.1(3) . .
O8 Cd7 C111 99.9(3) . .
O30 Cd7 C111 28.1(3) . .
Cl3 Cd7 C111 126.1(3) . .
O10 Cd8 N5 79.8(3) . .
O10 Cd8 O28 95.2(3) . .
N5 Cd8 O28 94.6(3) . .
O10 Cd8 O31 168.0(3) . .
N5 Cd8 O31 90.6(3) . .
O28 Cd8 O31 92.7(3) . .
O10 Cd8 O30 85.5(3) . .
N5 Cd8 O30 81.7(3) . .
O28 Cd8 O30 176.1(3) . .
O31 Cd8 O30 86.1(3) . .
O10 Cd8 Cl2 78.0(3) . .
N5 Cd8 Cl2 157.6(3) . .
O28 Cd8 Cl2 84.5(3) . .
O31 Cd8 Cl2 111.8(3) . .
O30 Cd8 Cl2 99.3(3) . .
O24 Cd9 O6 135.2(3) . .
O24 Cd9 N3 111.7(4) . .
O6 Cd9 N3 81.6(4) . .
O24 Cd9 O25 91.3(3) . .
O6 Cd9 O25 75.6(3) . .
N3 Cd9 O25 155.4(4) . .
O24 Cd9 O11 69.9(3) . .
O6 Cd9 O11 153.1(3) . .
N3 Cd9 O11 98.2(4) . .
O25 Cd9 O11 97.9(3) . .
O24 Cd9 O12 135.2(3) . .
O6 Cd9 O12 87.1(3) . .
N3 Cd9 O12 83.7(4) . .
O25 Cd9 O12 85.9(3) . .
O11 Cd9 O12 66.3(3) . .
O24 Cd9 Er1 39.71(19) . .
O6 Cd9 Er1 155.1(2) . .
N3 Cd9 Er1 123.3(3) . .
O25 Cd9 Er1 79.9(2) . .
O11 Cd9 Er1 36.30(19) . .
O12 Cd9 Er1 96.18(19) . .
Cd2 Cl1 Er2 88.98(18) . .
Cd8 Cl2 Er1 87.1(2) . .
C8 N1 C9 109.9(11) . .
C8 N1 Er2 130.3(9) . .
C9 N1 Er2 119.7(8) . .
C15 N2 C14 117.7(10) . .
C15 N2 Cd5 126.6(9) . .
C14 N2 Cd5 115.5(7) . .
C30 N3 C31 114.9(9) . .
C30 N3 Cd9 127.7(7) . .
C31 N3 Cd9 117.3(6) . .
C37 N4 C36 120.6(9) . .
C37 N4 Cd6 126.2(8) . .
C36 N4 Cd6 113.2(6) . .
C52 N5 C53 117.6(7) . .
C52 N5 Cd8 124.1(6) . .
C53 N5 Cd8 116.3(6) . .
C59 N6 C58 114.4(8) . .
C59 N6 Er1 127.9(6) . .
C58 N6 Er1 117.3(5) . .
C74 N7 C75 116.7(8) . .
C74 N7 Cd2 124.7(6) . .
C75 N7 Cd2 117.8(5) . .
C81 N8 C80 115.5(8) . .
C81 N8 Er3 126.2(6) . .
C80 N8 Er3 117.8(5) . .
C96 N9 C97 120.3(9) . .
C96 N9 Cd3 127.5(7) . .
C97 N9 Cd3 112.2(6) . .
C2 O1 C1 116.6(10) . .
C2 O1 Cd3 110.8(8) . .
C1 O1 Cd3 125.7(8) . .
C7 O2 Er2 135.3(7) . .
C7 O2 Cd3 120.1(7) . .
Er2 O2 Cd3 104.5(3) . .
C21 O3 Er3 123.7(5) . .
C21 O3 Cd5 127.3(5) . .
Er3 O3 Cd5 109.0(3) . .
C20 O4 C22 117.1(7) . .
C20 O4 Er3 113.3(7) . .
C22 O4 Er3 129.3(6) . .
C24 O5 C23 117.5(8) . .
C24 O5 Cd1 115.8(5) . .
C23 O5 Cd1 126.6(6) . .
C29 O6 Cd9 132.2(6) . .
C29 O6 Cd1 122.4(6) . .
Cd9 O6 Cd1 105.2(3) . .
C43 O7 Cd6 131.6(6) . .
C43 O7 Cd7 123.6(6) . .
Cd6 O7 Cd7 104.2(4) . .
C42 O8 C44 119.4(9) . .
C42 O8 Cd7 115.3(6) . .
C44 O8 Cd7 120.6(7) . .
C45 O9 C46 115.3(8) . .
C45 O9 Er1 130.5(6) . .
C46 O9 Er1 114.1(5) . .
C51 O10 Er1 124.2(5) . .
C51 O10 Cd8 125.3(5) . .
Er1 O10 Cd8 110.1(3) . .
C65 O11 Er1 131.8(5) . .
C65 O11 Cd9 118.4(5) . .
Er1 O11 Cd9 105.2(3) . .
C64 O12 C66 114.8(8) . .
C64 O12 Cd9 117.7(5) . .
C66 O12 Cd9 124.6(6) . .
C68 O13 C67 115.3(8) . .
C68 O13 Er2 113.3(5) . .
C67 O13 Er2 131.4(6) . .
C73 O14 Er2 122.9(5) . .
C73 O14 Cd2 127.6(5) . .
Er2 O14 Cd2 109.5(3) . .
C87 O15 Er3 131.2(5) . .
C87 O15 Cd6 121.3(5) . .
Er3 O15 Cd6 105.4(3) . .
C86 O16 C88 118.4(8) . .
C86 O16 Cd6 112.2(5) . .
C88 O16 Cd6 123.7(6) . .
C90 O17 C89 119.7(9) . .
C90 O17 Cd4 114.9(6) . .
C89 O17 Cd4 123.9(7) . .
C95 O18 Cd4 125.0(7) . .
C95 O18 Cd3 129.6(7) . .
Cd4 O18 Cd3 105.2(3) . .
C101 O19 Er2 145.3(7) . .
C101 O20 Cd2 126.9(7) . .
C103 O21 Cd2 134.3(6) . .
C103 O21 Cd1 87.3(6) . .
Cd2 O21 Cd1 134.6(4) . .
C103 O22 Cd1 97.3(6) . .
C105 O23 Cd2 125.1(6) . .
C105 O24 Cd9 107.3(5) . .
C105 O24 Er1 140.6(6) . .
Cd9 O24 Er1 103.1(3) . .
C107 O25 Cd1 132.2(6) . .
C107 O25 Cd9 123.6(5) . .
Cd1 O25 Cd9 104.1(3) . .
C107 O26 Er1 147.0(6) . .
C109 O27 Er1 143.5(6) . .
C109 O28 Cd8 128.0(6) . .
C111 O29 Cd7 96.6(7) . .
C111 O30 Cd7 86.2(7) . .
C111 O30 Cd8 137.1(6) . .
Cd7 O30 Cd8 134.9(4) . .
C113 O31 Cd8 126.1(5) . .
C113 O32 Cd6 106.1(5) . .
C113 O32 Er3 146.5(5) . .
Cd6 O32 Er3 102.8(3) . .
C115 O33 Cd7 134.2(6) . .
C115 O33 Cd6 123.2(6) . .
Cd7 O33 Cd6 102.6(3) . .
C115 O34 Er3 146.2(7) . .
C117 O35 Er3 144.5(7) . .
C117 O36 Cd5 130.4(7) . .
C119 O37 Er3 149.8(9) . .
C119 O37 Cd5 93.8(9) . .
Er3 O37 Cd5 99.7(3) . .
C119 O38 Cd5 95.4(7) . .
C121 O39 Cd5 135.9(6) . .
C121 O39 Cd4 86.8(6) . .
Cd5 O39 Cd4 132.2(4) . .
C121 O40 Cd4 96.0(7) . .
C123 O41 Cd3 125.0(6) . .
C123 O41 Cd4 131.4(6) . .
Cd3 O41 Cd4 102.8(4) . .
C123 O42 Er2 146.7(7) . .
C125 O43 Cd5 126.9(6) . .
C125 O44 Cd3 102.9(6) . .
C125 O44 Er2 146.8(6) . .
Cd3 O44 Er2 102.5(3) . .
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 C7 121.7(13) . .
C3 C2 O1 124.4(13) . .
C7 C2 O1 113.8(11) . .
C4 C3 C2 120.6(14) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 119.8(14) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C4 C5 C6 119.9(13) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C7 C6 C5 119.4(12) . .
C7 C6 C8 124.7(12) . .
C5 C6 C8 115.9(12) . .
O2 C7 C6 124.1(12) . .
O2 C7 C2 117.3(11) . .
C6 C7 C2 118.5(12) . .
N1 C8 C6 125.2(13) . .
N1 C8 H8A 117.4 . .
C6 C8 H8A 117.4 . .
C10 C9 N1 111.5(11) 2_655 .
C10 C9 H9A 109.3 2_655 .
N1 C9 H9A 109.3 . .
C10 C9 H9B 109.3 2_655 .
N1 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C9 C10 C11 111.5(12) 2_655 .
C9 C10 H10A 109.3 2_655 .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 2_655 .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 112.5(12) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 114.2(11) . .
C11 C12 H12A 108.7 . .
C13 C12 H12A 108.7 . .
C11 C12 H12B 108.7 . .
C13 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C14 C13 C12 111.4(11) . .
C14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N2 C14 C13 110.9(10) . .
N2 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.0 . .
N2 C15 C16 128.0(12) . .
N2 C15 H15A 116.0 . .
C16 C15 H15A 116.0 . .
C17 C16 C21 118.0(10) . .
C17 C16 C15 116.5(11) . .
C21 C16 C15 125.4(10) . .
C18 C17 C16 125.0(12) . .
C18 C17 H17A 117.5 . .
C16 C17 H17A 117.5 . .
C17 C18 C19 118.1(12) . .
C17 C18 H18A 120.9 . .
C19 C18 H18A 120.9 . .
C20 C19 C18 118.4(14) . .
C20 C19 H19A 120.8 . .
C18 C19 H19A 120.8 . .
C19 C20 O4 125.2(12) . .
C19 C20 C21 123.7(11) . .
O4 C20 C21 111.0(8) . .
O3 C21 C20 118.6(9) . .
O3 C21 C16 124.7(9) . .
C20 C21 C16 116.7(8) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
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 . .
C25 C24 O5 123.5(12) . .
C25 C24 C29 121.0(14) . .
O5 C24 C29 115.6(10) . .
C24 C25 C26 120.3(15) . .
C24 C25 H25A 119.8 . .
C26 C25 H25A 119.8 . .
C27 C26 C25 118.2(14) . .
C27 C26 H26A 120.9 . .
C25 C26 H26A 120.9 . .
C26 C27 C28 121.8(15) . .
C26 C27 H27A 119.1 . .
C28 C27 H27A 119.1 . .
C29 C28 C27 120.0(14) . .
C29 C28 C30 125.4(13) . .
C27 C28 C30 114.4(14) . .
O6 C29 C28 123.7(11) . .
O6 C29 C24 117.6(11) . .
C28 C29 C24 118.6(11) . .
N3 C30 C28 127.8(13) . .
N3 C30 H30A 116.1 . .
C28 C30 H30A 116.1 . .
N3 C31 C32 109.2(11) . .
N3 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N3 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C31 C32 C35 114.7(13) . .
C31 C32 H32A 108.6 . .
C35 C32 H32A 108.6 . .
C31 C32 H32B 108.6 . .
C35 C32 H32B 108.6 . .
H32A C32 H32B 107.6 . .
C33 C35 C32 109.5(14) . .
C33 C35 H35C 109.8 . .
C32 C35 H35C 109.8 . .
C33 C35 H35D 109.8 . .
C32 C35 H35D 109.8 . .
H35C C35 H35D 108.2 . .
C35 C33 C34 111.6(15) . 2_655
C35 C33 H33B 109.3 . .
C34 C33 H33B 109.3 2_655 .
C35 C33 H33C 109.3 . .
C34 C33 H33C 109.3 2_655 .
H33B C33 H33C 108.0 . .
C36 C34 C33 116.1(14) . 2_655
C36 C34 H34A 108.3 . .
C33 C34 H34A 108.3 2_655 .
C36 C34 H34B 108.3 . .
C33 C34 H34B 108.3 2_655 .
H34A C34 H34B 107.4 . .
N4 C36 C34 108.5(11) . .
N4 C36 H36A 110.0 . .
C34 C36 H36A 110.0 . .
N4 C36 H36B 110.0 . .
C34 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
N4 C37 C38 129.1(13) . .
N4 C37 H37A 115.5 . .
C38 C37 H37A 115.5 . .
C43 C38 C37 127.0(13) . .
C43 C38 C39 120.4(14) . .
C37 C38 C39 112.5(14) . .
C40 C39 C38 122.2(18) . .
C40 C39 H39A 118.9 . .
C38 C39 H39A 118.9 . .
C39 C40 C41 117.5(19) . .
C39 C40 H40A 121.2 . .
C41 C40 H40A 121.2 . .
C42 C41 C40 118.0(18) . .
C42 C41 H41A 121.0 . .
C40 C41 H41A 121.0 . .
O8 C42 C41 121.3(14) . .
O8 C42 C43 115.0(11) . .
C41 C42 C43 123.6(15) . .
O7 C43 C38 124.5(11) . .
O7 C43 C42 117.7(12) . .
C38 C43 C42 117.8(12) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
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 . .
C47 C46 C51 125.0(12) . .
C47 C46 O9 124.4(11) . .
C51 C46 O9 110.6(9) . .
C46 C47 C48 121.7(12) . .
C46 C47 H47A 119.2 . .
C48 C47 H47A 119.2 . .
C47 C48 C49 117.2(12) . .
C47 C48 H48A 121.4 . .
C49 C48 H48A 121.4 . .
C48 C49 C50 122.0(12) . .
C48 C49 H49A 119.0 . .
C50 C49 H49A 119.0 . .
C49 C50 C51 118.1(11) . .
C49 C50 C52 116.1(11) . .
C51 C50 C52 125.7(11) . .
O10 C51 C46 121.8(9) . .
O10 C51 C50 122.1(10) . .
C46 C51 C50 116.0(11) . .
N5 C52 C50 127.5(10) . .
N5 C52 H52A 116.3 . .
C50 C52 H52A 116.3 . .
N5 C53 C54 112.2(9) . .
N5 C53 H53A 109.2 . .
C54 C53 H53A 109.2 . .
N5 C53 H53B 109.2 . .
C54 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C55 C54 C53 111.7(10) . .
C55 C54 H54A 109.3 . .
C53 C54 H54A 109.3 . .
C55 C54 H54B 109.3 . .
C53 C54 H54B 109.3 . .
H54A C54 H54B 107.9 . .
C54 C55 C56 114.2(9) . .
C54 C55 H55A 108.7 . .
C56 C55 H55A 108.7 . .
C54 C55 H55B 108.7 . .
C56 C55 H55B 108.7 . .
H55A C55 H55B 107.6 . .
C57 C56 C55 113.3(10) . .
C57 C56 H56A 108.9 . .
C55 C56 H56A 108.9 . .
C57 C56 H56B 108.9 . .
C55 C56 H56B 108.9 . .
H56A C56 H56B 107.7 . .
C56 C57 C58 113.3(10) . 2_655
C56 C57 H57B 108.9 . .
C58 C57 H57B 108.9 2_655 .
C56 C57 H57C 108.9 . .
C58 C57 H57C 108.9 2_655 .
H57B C57 H57C 107.7 . .
N6 C58 C57 113.8(9) . 2_655
N6 C58 H58A 108.8 . .
C57 C58 H58A 108.8 2_655 .
N6 C58 H58B 108.8 . .
C57 C58 H58B 108.8 2_655 .
H58A C58 H58B 107.7 . .
N6 C59 C60 126.6(12) . .
N6 C59 H59A 116.7 . .
C60 C59 H59A 116.7 . .
C61 C60 C59 116.4(13) . .
C61 C60 C65 120.9(13) . .
C59 C60 C65 122.7(12) . .
C60 C61 C62 119.0(14) . .
C60 C61 H61A 120.5 . .
C62 C61 H61A 120.5 . .
C61 C62 C63 120.9(15) . .
C61 C62 H62A 119.6 . .
C63 C62 H62A 119.6 . .
C64 C63 C62 120.0(15) . .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
C63 C64 O12 126.3(12) . .
C63 C64 C65 123.6(14) . .
O12 C64 C65 110.0(10) . .
O11 C65 C64 123.2(11) . .
O11 C65 C60 121.1(10) . .
C64 C65 C60 115.6(12) . .
O12 C66 H66A 109.5 . .
O12 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O12 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O13 C67 H67A 109.5 . .
O13 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
O13 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C69 C68 C73 124.3(12) . .
C69 C68 O13 123.1(11) . .
C73 C68 O13 112.6(10) . .
C68 C69 C70 118.0(13) . .
C68 C69 H69A 121.0 . .
C70 C69 H69A 121.0 . .
C71 C70 C69 118.5(13) . .
C71 C70 H70A 120.7 . .
C69 C70 H70A 120.7 . .
C70 C71 C72 123.8(13) . .
C70 C71 H71A 118.1 . .
C72 C71 H71A 118.1 . .
C71 C72 C73 116.3(12) . .
C71 C72 C74 117.2(12) . .
C73 C72 C74 126.2(12) . .
O14 C73 C68 119.4(10) . .
O14 C73 C72 121.5(11) . .
C68 C73 C72 119.1(11) . .
N7 C74 C72 129.5(11) . .
N7 C74 H74A 115.2 . .
C72 C74 H74A 115.2 . .
N7 C75 C76 111.8(9) . .
N7 C75 H75A 109.2 . .
C76 C75 H75A 109.2 . .
N7 C75 H75B 109.2 . .
C76 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C75 C76 C77 113.1(10) . .
C75 C76 H76A 109.0 . .
C77 C76 H76A 109.0 . .
C75 C76 H76B 109.0 . .
C77 C76 H76B 109.0 . .
H76A C76 H76B 107.8 . .
C78 C77 C76 115.4(10) . .
C78 C77 H77A 108.4 . .
C76 C77 H77A 108.4 . .
C78 C77 H77B 108.4 . .
C76 C77 H77B 108.4 . .
H77A C77 H77B 107.5 . .
C77 C78 C79 114.0(11) . 2_655
C77 C78 H78A 108.8 . .
C79 C78 H78A 108.8 2_655 .
C77 C78 H78B 108.7 . .
C79 C78 H78B 108.7 2_655 .
H78A C78 H78B 107.6 . .
C78 C79 C80 110.5(10) 2_655 .
C78 C79 H79A 109.5 2_655 .
C80 C79 H79A 109.5 . .
C78 C79 H79B 109.5 2_655 .
C80 C79 H79B 109.5 . .
H79A C79 H79B 108.1 . .
N8 C80 C79 110.9(9) . .
N8 C80 H80A 109.5 . .
C79 C80 H80A 109.5 . .
N8 C80 H80B 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 108.0 . .
N8 C81 C82 126.2(12) . .
N8 C81 H81A 116.9 . .
C82 C81 H81A 116.9 . .
C83 C82 C87 116.9(12) . .
C83 C82 C81 118.5(12) . .
C87 C82 C81 124.5(12) . .
C84 C83 C82 122.9(13) . .
C84 C83 H83A 118.6 . .
C82 C83 H83A 118.6 . .
C83 C84 C85 121.5(12) . .
C83 C84 H84A 119.3 . .
C85 C84 H84A 119.3 . .
C84 C85 C86 117.8(12) . .
C84 C85 H85A 121.1 . .
C86 C85 H85A 121.1 . .
O16 C86 C87 117.0(10) . .
O16 C86 C85 122.8(10) . .
C87 C86 C85 120.1(12) . .
O15 C87 C82 123.1(11) . .
O15 C87 C86 116.1(11) . .
C82 C87 C86 120.8(11) . .
O16 C88 H88A 109.5 . .
O16 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O16 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O17 C89 H89A 109.5 . .
O17 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
O17 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O17 C90 C91 126.7(13) . .
O17 C90 C95 119.6(12) . .
C91 C90 C95 113.8(15) . .
C92 C91 C90 123.9(16) . .
C92 C91 H91A 118.1 . .
C90 C91 H91A 118.1 . .
C91 C92 C93 121.1(18) . .
C91 C92 H92A 119.4 . .
C93 C92 H92A 119.4 . .
C94 C93 C92 118.9(18) . .
C94 C93 H93A 120.6 . .
C92 C93 H93A 120.6 . .
C95 C94 C93 120.1(15) . .
C95 C94 C96 127.5(13) . .
C93 C94 C96 112.3(15) . .
O18 C95 C94 125.5(12) . .
O18 C95 C90 112.5(13) . .
C94 C95 C90 121.9(13) . .
N9 C96 C94 126.6(13) . .
N9 C96 H96A 116.7 . .
C94 C96 H96A 116.7 . .
N9 C97 C98 115.9(12) . .
N9 C97 H97A 108.3 . .
C98 C97 H97A 108.3 . .
N9 C97 H97B 108.3 . .
C98 C97 H97B 108.3 . .
H97A C97 H97B 107.4 . .
C97 C98 C99' 96(2) . .
C97 C98 C99 134.0(19) . .
C99' C98 C99 41.6(15) . .
C97 C98 H98A 108.3 . .
C99' C98 H98A 112.0 . .
C99 C98 H98A 105.2 . .
C97 C98 H98B 106.9 . .
C99' C98 H98B 124.0 . .
C99 C98 H98B 91.4 . .
H98A C98 H98B 108.0 . .
C99' C99' C98 134(4) 2_655 .
C99' C99' H99D 103.7 2_655 .
C98 C99' H99D 103.7 . .
C99' C99' H99E 103.7 2_655 .
C98 C99' H99E 103.7 . .
H99D C99' H99E 105.3 . .
C99 C99 C98 138(5) 2_655 .
C99 C99 H99A 102.6 2_655 .
C98 C99 H99A 102.6 . .
C99 C99 H99C 102.6 2_655 .
C98 C99 H99C 102.6 . .
H99A C99 H99C 105.0 . .
C101 C100 H10D 109.5 . .
C101 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C101 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
O20 C101 O19 123.9(12) . .
O20 C101 C100 117.6(12) . .
O19 C101 C100 118.5(11) . .
C103 C102 H10G 109.5 . .
C103 C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C103 C102 H10I 109.5 . .
H10G C102 H10I 109.5 . .
H10H C102 H10I 109.5 . .
O21 C103 O22 120.5(11) . .
O21 C103 C102 124.1(12) . .
O22 C103 C102 115.4(11) . .
O21 C103 Cd1 65.3(6) . .
O22 C103 Cd1 55.2(5) . .
C102 C103 Cd1 170.5(10) . .
C105 C104 H10J 109.5 . .
C105 C104 H10K 109.5 . .
H10J C104 H10K 109.5 . .
C105 C104 H10L 109.5 . .
H10J C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
O23 C105 O24 117.4(10) . .
O23 C105 C104 121.2(10) . .
O24 C105 C104 121.2(10) . .
C107 C106 H10M 109.5 . .
C107 C106 H10N 109.5 . .
H10M C106 H10N 109.5 . .
C107 C106 H10O 109.5 . .
H10M C106 H10O 109.5 . .
H10N C106 H10O 109.5 . .
O26 C107 O25 124.2(10) . .
O26 C107 C106 118.7(11) . .
O25 C107 C106 117.1(10) . .
C109 C108 H10P 109.5 . .
C109 C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C109 C108 H10R 109.5 . .
H10P C108 H10R 109.5 . .
H10Q C108 H10R 109.5 . .
O28 C109 O27 125.3(10) . .
O28 C109 C108 122.1(10) . .
O27 C109 C108 112.6(9) . .
C111 C110 H11C 109.5 . .
C111 C110 H11D 109.5 . .
H11C C110 H11D 109.5 . .
C111 C110 H11E 109.5 . .
H11C C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O29 C111 O30 121.0(11) . .
O29 C111 C110 118.2(14) . .
O30 C111 C110 120.6(13) . .
O29 C111 Cd7 55.6(5) . .
O30 C111 Cd7 65.7(6) . .
C110 C111 Cd7 173.5(12) . .
C113 C112 H11F 109.5 . .
C113 C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
C113 C112 H11H 109.5 . .
H11F C112 H11H 109.5 . .
H11G C112 H11H 109.5 . .
O31 C113 O32 117.9(9) . .
O31 C113 C112 122.6(10) . .
O32 C113 C112 119.6(10) . .
C115 C114 H11I 109.5 . .
C115 C114 H11J 109.5 . .
H11I C114 H11J 109.5 . .
C115 C114 H11K 109.5 . .
H11I C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
O34 C115 O33 124.0(11) . .
O34 C115 C114 121.4(13) . .
O33 C115 C114 114.0(12) . .
C117 C116 H11L 109.5 . .
C117 C116 H11M 109.5 . .
H11L C116 H11M 109.5 . .
C117 C116 H11N 109.5 . .
H11L C116 H11N 109.5 . .
H11M C116 H11N 109.5 . .
O36 C117 O35 123.2(13) . .
O36 C117 C116 120.6(12) . .
O35 C117 C116 116.1(12) . .
C119 C118 H11O 109.5 . .
C119 C118 H11P 109.5 . .
H11O C118 H11P 109.5 . .
C119 C118 H11Q 109.5 . .
H11O C118 H11Q 109.5 . .
H11P C118 H11Q 109.5 . .
O37 C119 O38 121.0(14) . .
O37 C119 C118 131.8(16) . .
O38 C119 C118 103.5(15) . .
C121 C120 H12C 109.5 . .
C121 C120 H12D 109.5 . .
H12C C120 H12D 109.5 . .
C121 C120 H12E 109.5 . .
H12C C120 H12E 109.5 . .
H12D C120 H12E 109.5 . .
O40 C121 O39 121.7(11) . .
O40 C121 C120 118.8(13) . .
O39 C121 C120 119.5(13) . .
O40 C121 Cd4 56.4(5) . .
O39 C121 Cd4 65.4(6) . .
C120 C121 Cd4 173.2(11) . .
C123 C122 H12F 109.5 . .
C123 C122 H12G 109.5 . .
H12F C122 H12G 109.5 . .
C123 C122 H12H 109.5 . .
H12F C122 H12H 109.5 . .
H12G C122 H12H 109.5 . .
O42 C123 O41 123.1(11) . .
O42 C123 C122 120.0(12) . .
O41 C123 C122 116.8(11) . .
C125 C124 H12I 109.5 . .
C125 C124 H12J 109.5 . .
H12I C124 H12J 109.5 . .
C125 C124 H12K 109.5 . .
H12I C124 H12K 109.5 . .
H12J C124 H12K 109.5 . .
O44 C125 O43 120.7(11) . .
O44 C125 C124 119.2(10) . .
O43 C125 C124 120.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O11 2.233(8) .
Er1 O10 2.248(8) .
Er1 O27 2.272(8) .
Er1 O26 2.345(8) .
Er1 O24 2.387(8) .
Er1 N6 2.516(10) .
Er1 O9 2.593(8) .
Er1 Cl2 2.833(9) .
Er1 Cd9 3.6390(15) .
Er2 O19 2.242(8) .
Er2 O14 2.251(8) .
Er2 O2 2.273(8) .
Er2 O42 2.345(8) .
Er2 O44 2.359(7) .
Er2 N1 2.486(10) .
Er2 O13 2.546(8) .
Er2 Cl1 2.750(7) .
Er2 Cd3 3.6388(17) .
Er3 O3 2.263(8) .
Er3 O35 2.268(8) .
Er3 O15 2.272(8) .
Er3 O34 2.338(9) .
Er3 O32 2.372(8) .
Er3 O37 2.381(10) .
Er3 N8 2.509(11) .
Er3 O4 2.562(8) .
Er3 Cd6 3.6467(13) .
Cd1 O22 2.272(8) .
Cd1 O25 2.293(8) .
Cd1 O6 2.296(8) .
Cd1 O5 2.441(8) .
Cd1 Cl5 2.462(4) .
Cd1 O21 2.496(10) .
Cd1 C103 2.744(13) .
Cd2 N7 2.268(9) .
Cd2 O14 2.327(8) .
Cd2 O20 2.354(8) .
Cd2 O23 2.404(8) .
Cd2 O21 2.450(10) .
Cd2 Cl1 2.584(5) .
Cd3 O18 2.274(8) .
Cd3 O41 2.294(10) .
Cd3 O44 2.306(8) .
Cd3 N9 2.321(12) .
Cd3 O2 2.330(8) .
Cd3 O1 2.520(9) .
Cd4 O18 2.268(10) .
Cd4 O40 2.298(10) .
Cd4 O41 2.324(9) .
Cd4 O17 2.441(10) .
Cd4 Cl4 2.471(4) .
Cd4 O39 2.499(9) .
Cd4 C121 2.744(14) .
Cd5 N2 2.317(9) .
Cd5 O38 2.325(12) .
Cd5 O36 2.338(8) .
Cd5 O3 2.340(8) .
Cd5 O43 2.359(8) .
Cd5 O39 2.489(9) .
Cd5 O37 2.521(9) .
Cd6 O7 2.257(8) .
Cd6 O32 2.293(8) .
Cd6 O33 2.294(9) .
Cd6 N4 2.298(12) .
Cd6 O15 2.311(8) .
Cd6 O16 2.520(8) .
Cd7 O29 2.267(10) .
Cd7 O7 2.268(10) .
Cd7 O33 2.283(8) .
Cd7 O8 2.419(9) .
Cd7 O30 2.492(9) .
Cd7 Cl3 2.496(4) .
Cd7 C111 2.728(15) .
Cd8 O10 2.298(8) .
Cd8 N5 2.298(10) .
Cd8 O28 2.350(8) .
Cd8 O31 2.355(8) .
Cd8 O30 2.537(10) .
Cd8 Cl2 2.571(6) .
Cd9 O24 2.259(8) .
Cd9 O6 2.260(7) .
Cd9 N3 2.277(11) .
Cd9 O25 2.296(9) .
Cd9 O11 2.345(8) .
Cd9 O12 2.484(8) .
N1 C8 1.287(16) .
N1 C9 1.536(16) .
N2 C15 1.301(14) .
N2 C14 1.463(15) .
N3 C30 1.298(14) .
N3 C31 1.443(16) .
N4 C37 1.264(13) .
N4 C36 1.522(17) .
N5 C52 1.270(13) .
N5 C53 1.482(11) .
N6 C59 1.264(13) .
N6 C58 1.504(12) .
N7 C74 1.305(13) .
N7 C75 1.473(11) .
N8 C81 1.322(14) .
N8 C80 1.455(11) .
N9 C96 1.291(13) .
N9 C97 1.492(15) .
O1 C2 1.423(15) .
O1 C1 1.500(15) .
O2 C7 1.321(14) .
O3 C21 1.309(12) .
O4 C20 1.398(14) .
O4 C22 1.507(13) .
O5 C24 1.386(14) .
O5 C23 1.426(14) .
O6 C29 1.322(11) .
O7 C43 1.266(13) .
O8 C42 1.377(15) .
O8 C44 1.446(16) .
O9 C45 1.403(14) .
O9 C46 1.432(12) .
O10 C51 1.343(11) .
O11 C65 1.345(12) .
O12 C64 1.406(14) .
O12 C66 1.463(13) .
O13 C68 1.411(11) .
O13 C67 1.422(13) .
O14 C73 1.338(12) .
O15 C87 1.354(12) .
O16 C86 1.387(12) .
O16 C88 1.464(13) .
O17 C90 1.303(16) .
O17 C89 1.475(15) .
O18 C95 1.305(15) .
O19 C101 1.295(14) .
O20 C101 1.271(14) .
O21 C103 1.263(13) .
O22 C103 1.278(13) .
O23 C105 1.257(12) .
O24 C105 1.278(12) .
O25 C107 1.278(12) .
O26 C107 1.250(11) .
O27 C109 1.270(11) .
O28 C109 1.238(11) .
O29 C111 1.281(16) .
O30 C111 1.287(16) .
O31 C113 1.238(11) .
O32 C113 1.248(12) .
O33 C115 1.312(14) .
O34 C115 1.219(13) .
O35 C117 1.274(15) .
O36 C117 1.250(15) .
O37 C119 1.024(19) .
O38 C119 1.328(18) .
O39 C121 1.280(16) .
O40 C121 1.277(15) .
O41 C123 1.269(14) .
O42 C123 1.214(13) .
O43 C125 1.269(12) .
O44 C125 1.256(13) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.371(17) .
C2 C7 1.416(18) .
C3 C4 1.360(18) .
C3 H3A 0.9300 .
C4 C5 1.400(19) .
C4 H4A 0.9300 .
C5 C6 1.437(18) .
C5 H5A 0.9300 .
C6 C7 1.373(17) .
C6 C8 1.468(18) .
C8 H8A 0.9300 .
C9 C10 1.48(2) 2_655
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C9 1.48(2) 2_655
C10 C11 1.569(19) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.510(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.553(17) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.506(17) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.452(17) .
C15 H15A 0.9300 .
C16 C17 1.393(15) .
C16 C21 1.442(13) .
C17 C18 1.353(17) .
C17 H17A 0.9300 .
C18 C19 1.435(19) .
C18 H18A 0.9300 .
C19 C20 1.382(17) .
C19 H19A 0.9300 .
C20 C21 1.412(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.377(18) .
C24 C29 1.433(17) .
C25 C26 1.43(2) .
C25 H25A 0.9300 .
C26 C27 1.38(2) .
C26 H26A 0.9300 .
C27 C28 1.414(19) .
C27 H27A 0.9300 .
C28 C29 1.385(18) .
C28 C30 1.51(2) .
C30 H30A 0.9300 .
C31 C32 1.50(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C35 1.59(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C35 C33 1.43(2) .
C35 H35C 0.9700 .
C35 H35D 0.9700 .
C33 C34 1.62(2) 2_655
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 C36 1.54(2) .
C34 C33 1.62(2) 2_655
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.416(19) .
C37 H37A 0.9300 .
C38 C43 1.395(19) .
C38 C39 1.45(2) .
C39 C40 1.41(2) .
C39 H39A 0.9300 .
C40 C41 1.48(3) .
C40 H40A 0.9300 .
C41 C42 1.42(2) .
C41 H41A 0.9300 .
C42 C43 1.431(18) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.338(16) .
C46 C51 1.368(16) .
C47 C48 1.380(17) .
C47 H47A 0.9300 .
C48 C49 1.383(18) .
C48 H48A 0.9300 .
C49 C50 1.436(17) .
C49 H49A 0.9300 .
C50 C51 1.437(15) .
C50 C52 1.481(16) .
C52 H52A 0.9300 .
C53 C54 1.544(16) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.510(15) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.579(16) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.509(16) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 C58 1.529(17) 2_655
C57 H57B 0.9700 .
C57 H57C 0.9700 .
C58 C57 1.530(17) 2_655
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.456(18) .
C59 H59A 0.9300 .
C60 C61 1.397(18) .
C60 C65 1.473(18) .
C61 C62 1.41(2) .
C61 H61A 0.9300 .
C62 C63 1.41(2) .
C62 H62A 0.9300 .
C63 C64 1.347(18) .
C63 H63A 0.9300 .
C64 C65 1.416(17) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C69 1.371(17) .
C68 C73 1.387(17) .
C69 C70 1.425(18) .
C69 H69A 0.9300 .
C70 C71 1.385(18) .
C70 H70A 0.9300 .
C71 C72 1.420(18) .
C71 H71A 0.9300 .
C72 C73 1.424(17) .
C72 C74 1.453(18) .
C74 H74A 0.9300 .
C75 C76 1.533(16) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 C77 1.572(16) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.502(17) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.526(17) 2_655
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C78 1.526(17) 2_655
C79 C80 1.597(16) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 C82 1.475(18) .
C81 H81A 0.9300 .
C82 C83 1.378(16) .
C82 C87 1.396(17) .
C83 C84 1.360(17) .
C83 H83A 0.9300 .
C84 C85 1.370(17) .
C84 H84A 0.9300 .
C85 C86 1.407(17) .
C85 H85A 0.9300 .
C86 C87 1.405(17) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 C91 1.45(2) .
C90 C95 1.476(19) .
C91 C92 1.36(2) .
C91 H91A 0.9300 .
C92 C93 1.42(2) .
C92 H92A 0.9300 .
C93 C94 1.42(2) .
C93 H93A 0.9300 .
C94 C95 1.41(2) .
C94 C96 1.459(19) .
C96 H96A 0.9300 .
C97 C98 1.50(2) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 C99' 1.556(10) .
C98 C99 1.566(10) .
C98 H98A 0.9700 .
C98 H98B 0.9699 .
C99' C99' 1.16(6) 2_655
C99' H99D 0.9700 .
C99' H99E 0.9700 .
C99 C99 0.91(5) 2_655
C99 H99A 0.9700 .
C99 H99C 0.9700 .
C100 C101 1.52(2) .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
C102 C103 1.531(18) .
C102 H10G 0.9600 .
C102 H10H 0.9600 .
C102 H10I 0.9600 .
C104 C105 1.509(17) .
C104 H10J 0.9600 .
C104 H10K 0.9600 .
C104 H10L 0.9600 .
C106 C107 1.552(19) .
C106 H10M 0.9600 .
C106 H10N 0.9600 .
C106 H10O 0.9600 .
C108 C109 1.558(16) .
C108 H10P 0.9600 .
C108 H10Q 0.9600 .
C108 H10R 0.9600 .
C110 C111 1.492(19) .
C110 H11C 0.9600 .
C110 H11D 0.9600 .
C110 H11E 0.9600 .
C112 C113 1.561(17) .
C112 H11F 0.9600 .
C112 H11G 0.9600 .
C112 H11H 0.9600 .
C114 C115 1.53(2) .
C114 H11I 0.9600 .
C114 H11J 0.9600 .
C114 H11K 0.9600 .
C116 C117 1.496(19) .
C116 H11L 0.9600 .
C116 H11M 0.9600 .
C116 H11N 0.9600 .
C118 C119 1.64(3) .
C118 H11O 0.9600 .
C118 H11P 0.9600 .
C118 H11Q 0.9600 .
C120 C121 1.496(19) .
C120 H12C 0.9600 .
C120 H12D 0.9600 .
C120 H12E 0.9600 .
C122 C123 1.53(2) .
C122 H12F 0.9600 .
C122 H12G 0.9600 .
C122 H12H 0.9600 .
C124 C125 1.572(17) .
C124 H12I 0.9600 .
C124 H12J 0.9600 .
C124 H12K 0.9600 .
