#------------------------------------------------------------------------------
#$Date: 2021-12-13 14:39:05 +0200 (Mon, 13 Dec 2021) $
#$Revision: 271365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565711.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_1565711
loop_
_publ_author_name
'Duan, Yao-Yao'
'Wu, Dong-Fang'
'Chen, Huan-Huan'
'Wang, Yun-Juan'
'Li, Ling'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
_publ_section_title
;
 New dinuclear compounds of dysprosium and erbium constructed by an
 O-vanillin ligand and β-diketonate coligand: Synthesis, near-Infrared
 luminescent and magnetism
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119203
_journal_paper_doi               10.1016/j.ica.2019.119203
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C76 H58 Er2 O14, 1.25(C H2 Cl2)'
_chemical_formula_sum            'C77.25 H60.5 Cl2.5 Er2 O14'
_chemical_formula_weight         1635.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                108.54(3)
_cell_angle_beta                 113.32(3)
_cell_angle_gamma                90.32(3)
_cell_formula_units_Z            2
_cell_length_a                   13.749(3)
_cell_length_b                   17.078(3)
_cell_length_c                   17.150(3)
_cell_measurement_reflns_used    10170
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      1.2722
_cell_volume                     3465.8(17)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34771
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1629
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         16389
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12895
_reflns_number_total             16389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119203.cif
_cod_data_source_block           4
_cod_original_cell_volume        3466.0(15)
_cod_original_formula_sum        'C77.25 H60.50 Cl2.50 Er2 O14'
_cod_database_code               1565711
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.748
_shelx_estimated_absorpt_t_min   0.628
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C78 = Cl4-C78
 1.72 with sigma of 0.01
 Cl3-Cl4
 2.82 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cl3(0.25) Cl4(0.25) C78(0.25) H78A(0.25) H78B(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C9(H9), C13(H13), C14(H14), C15(H15),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C33(H33), C36(H36), C37(H37), C38(H38),
 C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C63(H63), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.14572(2) 0.24963(2) 0.60587(2) 0.02337(6) Uani 1 1 d . . . . .
Er2 Er 0.42470(2) 0.28283(2) 0.79140(2) 0.02224(6) Uani 1 1 d . . . . .
O1 O 0.0493(3) 0.1314(2) 0.6047(2) 0.0400(8) Uani 1 1 d . . . . .
O2 O 0.2707(2) 0.18519(16) 0.6892(2) 0.0254(6) Uani 1 1 d . . . . .
O3 O 0.4595(3) 0.1362(2) 0.7256(2) 0.0387(8) Uani 1 1 d . . . . .
O4 O 0.4209(2) 0.37731(18) 0.9247(2) 0.0272(6) Uani 1 1 d . . . . .
O5 O 0.2721(2) 0.34535(16) 0.74341(19) 0.0228(6) Uani 1 1 d . . . . .
O6 O 0.1349(2) 0.40843(17) 0.63252(19) 0.0287(7) Uani 1 1 d . . . . .
O7 O 0.2055(2) 0.29770(17) 0.5233(2) 0.0282(6) Uani 1 1 d . . . . .
O8 O 0.1578(2) 0.13421(18) 0.4959(2) 0.0319(7) Uani 1 1 d . . . . .
O9 O -0.0129(2) 0.24468(18) 0.4963(2) 0.0303(7) Uani 1 1 d . . . . .
O10 O 0.0383(2) 0.29726(17) 0.68070(19) 0.0269(6) Uani 1 1 d . . . . .
O11 O 0.4481(2) 0.26669(18) 0.6644(2) 0.0328(7) Uani 1 1 d . . . . .
O12 O 0.4981(2) 0.41285(17) 0.8083(2) 0.0278(6) Uani 1 1 d . . . . .
O13 O 0.5928(2) 0.27664(18) 0.8838(2) 0.0289(7) Uani 1 1 d . . . . .
O14 O 0.4027(2) 0.20341(17) 0.8728(2) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.0731(4) 0.0655(4) 0.6137(4) 0.0478(13) Uani 1 1 d . . . . .
H1 H 0.017096 0.024178 0.601070 0.057 Uiso 1 1 calc R . . . .
C2 C 0.1783(4) 0.0461(3) 0.6415(3) 0.0420(12) Uani 1 1 d . . . . .
C3 C 0.2706(3) 0.1042(2) 0.6743(3) 0.0264(9) Uani 1 1 d . . . . .
C4 C 0.3698(4) 0.0724(3) 0.6930(3) 0.0348(10) Uani 1 1 d . . . . .
C5 C 0.3784(5) -0.0089(3) 0.6813(4) 0.0592(16) Uani 1 1 d . . . . .
H5 H 0.446229 -0.027255 0.693816 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2884(5) -0.0645(4) 0.6513(5) 0.0617(17) Uani 1 1 d . . . . .
H6 H 0.295090 -0.121453 0.643646 0.074 Uiso 1 1 calc R . . . .
C7 C 0.1906(5) -0.0411(3) 0.6322(4) 0.0526(15) Uani 1 1 d . . . . .
H7 H 0.129911 -0.081099 0.612850 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5497(4) 0.1111(4) 0.7140(4) 0.0545(15) Uani 1 1 d . . . . .
H8A H 0.600103 0.160363 0.729855 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.529209 0.076011 0.650696 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.583872 0.079126 0.753377 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.3760(3) 0.4393(3) 0.9399(3) 0.0259(9) Uani 1 1 d . . . . .
H9 H 0.395566 0.471935 1.001626 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2972(3) 0.4669(2) 0.8733(3) 0.0224(8) Uani 1 1 d . . . . .
C11 C 0.2512(3) 0.4205(2) 0.7798(3) 0.0239(8) Uani 1 1 d . . . . .
C12 C 0.1768(3) 0.4579(3) 0.7232(3) 0.0259(9) Uani 1 1 d . . . . .
C13 C 0.1487(4) 0.5341(3) 0.7565(3) 0.0329(10) Uani 1 1 d . . . . .
H13 H 0.099058 0.557144 0.716158 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1930(4) 0.5782(3) 0.8501(3) 0.0347(10) Uani 1 1 d . . . . .
H14 H 0.172201 0.630339 0.873514 0.042 Uiso 1 1 calc R . . . .
C15 C 0.2662(3) 0.5454(3) 0.9073(3) 0.0294(9) Uani 1 1 d . . . . .
H15 H 0.296997 0.575399 0.970673 0.035 Uiso 1 1 calc R . . . .
C16 C 0.0742(4) 0.4466(3) 0.5689(3) 0.0345(10) Uani 1 1 d . . . . .
H16A H 0.059122 0.409375 0.507340 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.115358 0.499752 0.581735 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.006579 0.456884 0.574080 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.1846(3) 0.2713(3) 0.4392(3) 0.0263(9) Uani 1 1 d . . . . .
C18 C 0.1633(4) 0.1870(3) 0.3864(3) 0.0345(10) Uani 1 1 d . . . . .
H18 H 0.148060 0.172286 0.324070 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1631(4) 0.1227(3) 0.4209(3) 0.0323(10) Uani 1 1 d . . . . .
C20 C 0.1860(3) 0.3362(3) 0.3978(3) 0.0294(10) Uani 1 1 d . . . . .
C21 C 0.1241(4) 0.3231(3) 0.3073(4) 0.0404(12) Uani 1 1 d . . . . .
H21 H 0.082042 0.270154 0.268383 0.049 Uiso 1 1 calc R . . . .
C22 C 0.1227(5) 0.3864(3) 0.2729(4) 0.0514(14) Uani 1 1 d . . . . .
H22 H 0.079562 0.377160 0.210794 0.062 Uiso 1 1 calc R . . . .
C23 C 0.1844(5) 0.4627(3) 0.3292(4) 0.0505(15) Uani 1 1 d . . . . .
H23 H 0.184541 0.506162 0.305690 0.061 Uiso 1 1 calc R . . . .
C24 C 0.2454(5) 0.4765(3) 0.4187(4) 0.0485(14) Uani 1 1 d . . . . .
H24 H 0.288047 0.529370 0.456839 0.058 Uiso 1 1 calc R . . . .
C25 C 0.2459(4) 0.4143(3) 0.4545(4) 0.0397(12) Uani 1 1 d . . . . .
H25 H 0.286866 0.424939 0.517200 0.048 Uiso 1 1 calc R . . . .
C26 C 0.1726(4) 0.0356(3) 0.3708(3) 0.0373(11) Uani 1 1 d . . . . .
C27 C 0.1510(5) 0.0078(3) 0.2790(4) 0.0537(15) Uani 1 1 d . . . . .
H27 H 0.126806 0.043919 0.245326 0.064 Uiso 1 1 calc R . . . .
C28 C 0.1649(5) -0.0734(3) 0.2365(4) 0.0569(16) Uani 1 1 d . . . . .
H28 H 0.151060 -0.092043 0.174179 0.068 Uiso 1 1 calc R . . . .
C29 C 0.1981(5) -0.1253(3) 0.2844(4) 0.0597(17) Uani 1 1 d . . . . .
H29 H 0.207436 -0.180300 0.255011 0.072 Uiso 1 1 calc R . . . .
C30 C 0.2183(6) -0.1001(4) 0.3737(5) 0.074(2) Uani 1 1 d . . . . .
H30 H 0.240552 -0.137407 0.406097 0.089 Uiso 1 1 calc R . . . .
C31 C 0.2061(5) -0.0182(3) 0.4178(4) 0.0555(16) Uani 1 1 d . . . . .
H31 H 0.221028 -0.000092 0.480375 0.067 Uiso 1 1 calc R . . . .
C32 C -0.1001(3) 0.2726(2) 0.4908(3) 0.0254(9) Uani 1 1 d . . . . .
C33 C -0.1265(3) 0.3018(3) 0.5653(3) 0.0290(9) Uani 1 1 d . . . . .
H33 H -0.196737 0.314812 0.554027 0.035 Uiso 1 1 calc R . . . .
C34 C -0.0573(3) 0.3129(2) 0.6545(3) 0.0263(9) Uani 1 1 d . . . . .
C35 C -0.1712(3) 0.2759(3) 0.4006(3) 0.0269(9) Uani 1 1 d . . . . .
C36 C -0.1357(4) 0.2522(4) 0.3330(3) 0.0459(13) Uani 1 1 d . . . . .
H36 H -0.069034 0.232091 0.344283 0.055 Uiso 1 1 calc R . . . .
C37 C -0.1962(5) 0.2575(4) 0.2488(4) 0.0629(18) Uani 1 1 d . . . . .
H37 H -0.170828 0.240846 0.202788 0.075 Uiso 1 1 calc R . . . .
C38 C -0.2924(4) 0.2866(4) 0.2316(4) 0.0479(14) Uani 1 1 d . . . . .
H38 H -0.333434 0.290418 0.173901 0.058 Uiso 1 1 calc R . . . .
C39 C -0.3291(4) 0.3098(4) 0.2968(4) 0.0545(15) Uani 1 1 d . . . . .
H39 H -0.395850 0.329924 0.284995 0.065 Uiso 1 1 calc R . . . .
C40 C -0.2684(4) 0.3042(3) 0.3813(4) 0.0472(13) Uani 1 1 d . . . . .
H40 H -0.294862 0.320340 0.426652 0.057 Uiso 1 1 calc R . . . .
C41 C -0.0941(3) 0.3548(2) 0.7268(3) 0.0251(9) Uani 1 1 d . . . . .
C42 C -0.2011(3) 0.3392(3) 0.7133(3) 0.0300(10) Uani 1 1 d . . . . .
H42 H -0.250972 0.297853 0.659272 0.036 Uiso 1 1 calc R . . . .
C43 C -0.2334(4) 0.3843(3) 0.7791(3) 0.0379(11) Uani 1 1 d . . . . .
H43 H -0.305505 0.373145 0.770398 0.045 Uiso 1 1 calc R . . . .
C44 C -0.1625(4) 0.4450(3) 0.8570(4) 0.0432(13) Uani 1 1 d . . . . .
H44 H -0.185854 0.476428 0.901231 0.052 Uiso 1 1 calc R . . . .
C45 C -0.0565(4) 0.4605(3) 0.8710(3) 0.0379(11) Uani 1 1 d . . . . .
H45 H -0.007681 0.502549 0.924912 0.045 Uiso 1 1 calc R . . . .
C46 C -0.0214(4) 0.4152(3) 0.8072(3) 0.0301(9) Uani 1 1 d . . . . .
H46 H 0.051659 0.425093 0.817890 0.036 Uiso 1 1 calc R . . . .
C47 C 0.4650(3) 0.3134(3) 0.6244(3) 0.0265(9) Uani 1 1 d . . . . .
C48 C 0.4901(3) 0.4003(3) 0.6646(3) 0.0299(9) Uani 1 1 d . . . . .
H48 H 0.494688 0.431035 0.628497 0.036 Uiso 1 1 calc R . . . .
C49 C 0.5087(3) 0.4449(3) 0.7537(3) 0.0252(9) Uani 1 1 d . . . . .
C50 C 0.4606(3) 0.2694(3) 0.5333(3) 0.0312(10) Uani 1 1 d . . . . .
C51 C 0.4762(4) 0.3101(4) 0.4797(4) 0.0464(13) Uani 1 1 d . . . . .
H51 H 0.491408 0.369355 0.502029 0.056 Uiso 1 1 calc R . . . .
C52 C 0.4699(5) 0.2658(4) 0.3941(4) 0.0605(16) Uani 1 1 d . . . . .
H52 H 0.482847 0.294781 0.359396 0.073 Uiso 1 1 calc R . . . .
C53 C 0.4450(5) 0.1806(4) 0.3595(4) 0.0631(17) Uani 1 1 d . . . . .
H53 H 0.440063 0.150355 0.300709 0.076 Uiso 1 1 calc R . . . .
C54 C 0.4274(5) 0.1390(4) 0.4104(4) 0.0624(17) Uani 1 1 d . . . . .
H54 H 0.409452 0.079889 0.386296 0.075 Uiso 1 1 calc R . . . .
C55 C 0.4356(5) 0.1824(3) 0.4963(4) 0.0500(14) Uani 1 1 d . . . . .
H55 H 0.423974 0.152547 0.530854 0.060 Uiso 1 1 calc R . . . .
C56 C 0.5475(3) 0.5373(3) 0.7912(3) 0.0272(9) Uani 1 1 d . . . . .
C57 C 0.6138(4) 0.5721(3) 0.7629(3) 0.0355(11) Uani 1 1 d . . . . .
H57 H 0.634494 0.537438 0.718252 0.043 Uiso 1 1 calc R . . . .
C58 C 0.6493(4) 0.6571(3) 0.8000(4) 0.0381(11) Uani 1 1 d . . . . .
H58 H 0.694827 0.680392 0.780842 0.046 Uiso 1 1 calc R . . . .
C59 C 0.6198(4) 0.7086(3) 0.8643(3) 0.0375(11) Uani 1 1 d . . . . .
H59 H 0.644230 0.767019 0.889170 0.045 Uiso 1 1 calc R . . . .
C60 C 0.5544(4) 0.6740(3) 0.8919(3) 0.0339(10) Uani 1 1 d . . . . .
H60 H 0.533161 0.709016 0.935949 0.041 Uiso 1 1 calc R . . . .
C61 C 0.5189(3) 0.5887(3) 0.8562(3) 0.0258(9) Uani 1 1 d . . . . .
H61 H 0.474738 0.565672 0.876657 0.031 Uiso 1 1 calc R . . . .
C62 C 0.6345(3) 0.2304(3) 0.9298(3) 0.0262(9) Uani 1 1 d . . . . .
C63 C 0.5775(3) 0.1776(3) 0.9504(3) 0.0306(10) Uani 1 1 d . . . . .
H63 H 0.616737 0.145103 0.984560 0.037 Uiso 1 1 calc R . . . .
C64 C 0.4662(3) 0.1696(2) 0.9241(3) 0.0266(9) Uani 1 1 d . . . . .
C65 C 0.7540(3) 0.2346(2) 0.9635(3) 0.0261(9) Uani 1 1 d . . . . .
C66 C 0.8079(3) 0.2810(3) 0.9363(3) 0.0340(10) Uani 1 1 d . . . . .
H66 H 0.768616 0.309503 0.897222 0.041 Uiso 1 1 calc R . . . .
C67 C 0.9175(4) 0.2873(3) 0.9644(4) 0.0429(12) Uani 1 1 d . . . . .
H67 H 0.952492 0.318532 0.943375 0.051 Uiso 1 1 calc R . . . .
C68 C 0.9761(4) 0.2479(3) 1.0232(4) 0.0497(14) Uani 1 1 d . . . . .
H68 H 1.051626 0.251969 1.043158 0.060 Uiso 1 1 calc R . . . .
C69 C 0.9238(4) 0.2028(4) 1.0523(4) 0.0483(13) Uani 1 1 d . . . . .
H69 H 0.964081 0.176769 1.093756 0.058 Uiso 1 1 calc R . . . .
C70 C 0.8141(4) 0.1944(3) 1.0227(3) 0.0353(11) Uani 1 1 d . . . . .
H70 H 0.779281 0.161513 1.042231 0.042 Uiso 1 1 calc R . . . .
C71 C 0.4189(4) 0.1156(3) 0.9581(3) 0.0320(10) Uani 1 1 d . . . . .
C72 C 0.3140(4) 0.0761(3) 0.9060(4) 0.0553(16) Uani 1 1 d . . . . .
H72 H 0.274356 0.081041 0.848632 0.066 Uiso 1 1 calc R . . . .
C73 C 0.2673(6) 0.0287(5) 0.9388(6) 0.093(3) Uani 1 1 d . . . . .
H73 H 0.195858 0.000517 0.903036 0.111 Uiso 1 1 calc R . . . .
C74 C 0.3252(6) 0.0227(4) 1.0243(5) 0.071(2) Uani 1 1 d . . . . .
H74 H 0.291976 -0.007661 1.047312 0.086 Uiso 1 1 calc R . . . .
C75 C 0.4281(5) 0.0599(3) 1.0739(4) 0.0499(14) Uani 1 1 d . . . . .
H75 H 0.468104 0.054155 1.130917 0.060 Uiso 1 1 calc R . . . .
C76 C 0.4754(4) 0.1064(3) 1.0416(4) 0.0373(11) Uani 1 1 d . . . . .
H76 H 0.547741 0.132596 1.077048 0.045 Uiso 1 1 calc R . . . .
Cl1 Cl 0.08130(14) 0.18560(12) 0.84342(14) 0.0816(6) Uani 1 1 d . . . . .
Cl2 Cl 0.17979(10) 0.35260(10) 0.97445(10) 0.0563(4) Uani 1 1 d . . . . .
C77 C 0.1768(4) 0.2711(4) 0.8791(4) 0.0557(15) Uani 1 1 d . . . . .
H77A H 0.161704 0.292421 0.828754 0.067 Uiso 1 1 calc R . . . .
H77B H 0.248250 0.252968 0.894102 0.067 Uiso 1 1 calc R . . . .
Cl3 Cl -0.0211(7) -0.0007(5) 1.0145(8) 0.108(3) Uani 0.25 1 d D U P A -1
Cl4 Cl 0.1698(5) 0.1206(5) 1.1267(5) 0.076(2) Uani 0.25 1 d D U P A -1
C78 C 0.0811(15) 0.0607(14) 1.0199(9) 0.092(9) Uani 0.25 1 d D U P A -1
H78A H 0.050093 0.097989 0.985493 0.110 Uiso 0.25 1 calc R . P A -1
H78B H 0.120901 0.024363 0.989524 0.110 Uiso 0.25 1 calc R . P A -1
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1 Er1 Er2 105.98(9) . .
O1 Er1 O6 138.71(10) . .
O2 Er1 Er2 35.82(7) . .
O2 Er1 O1 73.13(11) . .
O2 Er1 O5 67.74(10) . .
O2 Er1 O6 130.57(10) . .
O2 Er1 O8 76.91(11) . .
O2 Er1 O10 107.25(10) . .
O5 Er1 Er2 35.91(7) . .
O5 Er1 O1 120.28(11) . .
O5 Er1 O6 63.15(9) . .
O6 Er1 Er2 95.62(8) . .
O7 Er1 Er2 92.49(8) . .
O7 Er1 O1 143.97(11) . .
O7 Er1 O2 111.52(10) . .
O7 Er1 O5 92.82(10) . .
O7 Er1 O6 66.73(10) . .
O7 Er1 O8 73.06(10) . .
O7 Er1 O10 133.73(10) . .
O8 Er1 Er2 99.54(9) . .
O8 Er1 O1 73.53(11) . .
O8 Er1 O5 133.77(10) . .
O8 Er1 O6 137.44(10) . .
O9 Er1 Er2 173.22(8) . .
O9 Er1 O1 80.69(12) . .
O9 Er1 O2 150.73(10) . .
O9 Er1 O5 139.40(10) . .
O9 Er1 O6 78.25(11) . .
O9 Er1 O7 82.49(11) . .
O9 Er1 O8 83.40(12) . .
O9 Er1 O10 75.59(11) . .
O10 Er1 Er2 105.08(8) . .
O10 Er1 O1 71.41(11) . .
O10 Er1 O5 79.22(10) . .
O10 Er1 O6 69.15(10) . .
O10 Er1 O8 141.42(10) . .
O2 Er2 Er1 34.99(7) . .
O2 Er2 O3 65.04(10) . .
O2 Er2 O4 117.73(10) . .
O3 Er2 Er1 94.34(9) . .
O4 Er2 Er1 106.26(8) . .
O4 Er2 O3 141.87(11) . .
O5 Er2 Er1 36.24(7) . .
O5 Er2 O2 67.29(10) . .
O5 Er2 O3 130.49(11) . .
O5 Er2 O4 74.22(10) . .
O11 Er2 Er1 74.58(8) . .
O11 Er2 O2 82.56(11) . .
O11 Er2 O3 69.19(11) . .
O11 Er2 O4 146.77(10) . .
O11 Er2 O5 92.39(11) . .
O11 Er2 O12 73.61(11) . .
O11 Er2 O14 139.88(10) . .
O12 Er2 Er1 103.12(8) . .
O12 Er2 O2 137.04(10) . .
O12 Er2 O3 132.60(10) . .
O12 Er2 O4 73.94(10) . .
O12 Er2 O5 78.39(10) . .
O12 Er2 O14 142.65(11) . .
O13 Er2 Er1 168.25(8) . .
O13 Er2 O2 135.41(10) . .
O13 Er2 O3 74.02(11) . .
O13 Er2 O4 84.44(11) . .
O13 Er2 O5 155.47(10) . .
O13 Er2 O11 99.25(11) . .
O13 Er2 O12 84.27(11) . .
O13 Er2 O14 75.44(10) . .
O14 Er2 Er1 102.62(8) . .
O14 Er2 O2 75.35(10) . .
O14 Er2 O3 71.18(10) . .
O14 Er2 O4 73.16(10) . .
O14 Er2 O5 108.76(10) . .
C1 O1 Er1 133.6(3) . .
Er1 O2 Er2 109.19(11) . .
C3 O2 Er1 128.2(3) . .
C3 O2 Er2 121.4(3) . .
C4 O3 Er2 113.8(2) . .
C8 O3 Er2 128.8(3) . .
C8 O3 C4 117.4(4) . .
C9 O4 Er2 133.3(3) . .
Er2 O5 Er1 107.85(11) . .
C11 O5 Er1 121.2(2) . .
C11 O5 Er2 131.0(3) . .
C12 O6 Er1 113.3(2) . .
C12 O6 C16 116.7(3) . .
C16 O6 Er1 128.6(2) . .
C17 O7 Er1 132.3(3) . .
C19 O8 Er1 134.0(3) . .
C32 O9 Er1 136.9(3) . .
C34 O10 Er1 133.0(3) . .
C47 O11 Er2 137.5(3) . .
C49 O12 Er2 134.0(3) . .
C62 O13 Er2 134.6(3) . .
C64 O14 Er2 133.4(3) . .
O1 C1 H1 117.8 . .
O1 C1 C2 124.4(5) . .
C2 C1 H1 117.8 . .
C1 C2 C7 117.2(5) . .
C3 C2 C1 124.3(5) . .
C3 C2 C7 118.5(5) . .
O2 C3 C2 124.4(4) . .
O2 C3 C4 118.9(4) . .
C2 C3 C4 116.7(4) . .
C3 C4 O3 112.7(4) . .
C5 C4 O3 123.8(4) . .
C5 C4 C3 123.5(5) . .
C4 C5 H5 120.3 . .
C4 C5 C6 119.3(5) . .
C6 C5 H5 120.3 . .
C5 C6 H6 118.9 . .
C7 C6 C5 122.2(5) . .
C7 C6 H6 118.9 . .
C2 C7 H7 120.1 . .
C6 C7 C2 119.7(5) . .
C6 C7 H7 120.1 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 H9 116.8 . .
O4 C9 C10 126.5(4) . .
C10 C9 H9 116.8 . .
C11 C10 C9 123.5(4) . .
C11 C10 C15 120.5(4) . .
C15 C10 C9 115.9(4) . .
O5 C11 C10 124.1(4) . .
O5 C11 C12 119.6(4) . .
C10 C11 C12 116.3(4) . .
O6 C12 C11 112.8(3) . .
C13 C12 O6 124.6(4) . .
C13 C12 C11 122.6(4) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.2(4) . .
C14 C13 H13 119.9 . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.3(4) . .
C15 C14 H14 120.3 . .
C10 C15 H15 119.5 . .
C14 C15 C10 121.0(4) . .
C14 C15 H15 119.5 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O7 C17 C18 123.4(4) . .
O7 C17 C20 116.6(4) . .
C18 C17 C20 119.9(4) . .
C17 C18 H18 118.4 . .
C17 C18 C19 123.1(4) . .
C19 C18 H18 118.4 . .
O8 C19 C18 123.1(4) . .
O8 C19 C26 116.1(4) . .
C18 C19 C26 120.7(4) . .
C21 C20 C17 122.5(4) . .
C21 C20 C25 119.1(4) . .
C25 C20 C17 118.2(4) . .
C20 C21 H21 119.6 . .
C22 C21 C20 120.7(5) . .
C22 C21 H21 119.6 . .
C21 C22 H22 120.3 . .
C23 C22 C21 119.5(5) . .
C23 C22 H22 120.3 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.8 . .
C23 C24 H24 119.6 . .
C23 C24 C25 120.8(5) . .
C25 C24 H24 119.6 . .
C20 C25 H25 120.3 . .
C24 C25 C20 119.4(5) . .
C24 C25 H25 120.3 . .
C27 C26 C19 122.6(5) . .
C31 C26 C19 118.5(5) . .
C31 C26 C27 118.9(5) . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0(5) . .
C28 C27 H27 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28 120.0 . .
C28 C29 H29 119.5 . .
C28 C29 C30 121.1(5) . .
C30 C29 H29 119.5 . .
C29 C30 H30 120.2 . .
C29 C30 C31 119.6(6) . .
C31 C30 H30 120.2 . .
C26 C31 C30 120.3(5) . .
C26 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
O9 C32 C33 122.8(4) . .
O9 C32 C35 115.4(4) . .
C33 C32 C35 121.7(4) . .
C32 C33 H33 117.5 . .
C34 C33 C32 124.9(4) . .
C34 C33 H33 117.5 . .
O10 C34 C33 125.3(4) . .
O10 C34 C41 116.8(4) . .
C33 C34 C41 117.5(4) . .
C36 C35 C32 118.1(4) . .
C40 C35 C32 124.2(4) . .
C40 C35 C36 117.7(4) . .
C35 C36 H36 119.6 . .
C35 C36 C37 120.7(5) . .
C37 C36 H36 119.6 . .
C36 C37 H37 119.9 . .
C38 C37 C36 120.3(5) . .
C38 C37 H37 119.9 . .
C37 C38 H38 120.0 . .
C39 C38 C37 120.0(5) . .
C39 C38 H38 120.0 . .
C38 C39 H39 120.2 . .
C38 C39 C40 119.6(5) . .
C40 C39 H39 120.2 . .
C35 C40 C39 121.6(5) . .
C35 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C42 C41 C34 121.7(4) . .
C46 C41 C34 118.7(4) . .
C46 C41 C42 119.5(4) . .
C41 C42 H42 120.2 . .
C43 C42 C41 119.7(4) . .
C43 C42 H42 120.2 . .
C42 C43 H43 119.6 . .
C44 C43 C42 120.7(4) . .
C44 C43 H43 119.6 . .
C43 C44 H44 120.0 . .
C43 C44 C45 119.9(4) . .
C45 C44 H44 120.0 . .
C44 C45 H45 119.7 . .
C46 C45 C44 120.7(5) . .
C46 C45 H45 119.7 . .
C41 C46 H46 120.2 . .
C45 C46 C41 119.5(4) . .
C45 C46 H46 120.2 . .
O11 C47 C48 122.7(4) . .
O11 C47 C50 115.7(4) . .
C48 C47 C50 121.6(4) . .
C47 C48 H48 117.7 . .
C49 C48 C47 124.7(4) . .
C49 C48 H48 117.7 . .
O12 C49 C48 124.7(4) . .
O12 C49 C56 116.5(4) . .
C48 C49 C56 118.8(4) . .
C51 C50 C47 123.6(4) . .
C51 C50 C55 117.1(5) . .
C55 C50 C47 119.2(4) . .
C50 C51 H51 119.4 . .
C52 C51 C50 121.3(5) . .
C52 C51 H51 119.4 . .
C51 C52 H52 119.8 . .
C53 C52 C51 120.3(5) . .
C53 C52 H52 119.8 . .
C52 C53 H53 120.2 . .
C52 C53 C54 119.5(5) . .
C54 C53 H53 120.2 . .
C53 C54 H54 119.7 . .
C53 C54 C55 120.6(6) . .
C55 C54 H54 119.7 . .
C50 C55 H55 119.4 . .
C54 C55 C50 121.1(5) . .
C54 C55 H55 119.4 . .
C57 C56 C49 121.4(4) . .
C61 C56 C49 119.5(4) . .
C61 C56 C57 119.0(4) . .
C56 C57 H57 120.1 . .
C58 C57 C56 119.7(4) . .
C58 C57 H57 120.1 . .
C57 C58 H58 119.4 . .
C59 C58 C57 121.2(4) . .
C59 C58 H58 119.4 . .
C58 C59 H59 120.6 . .
C60 C59 C58 118.8(4) . .
C60 C59 H59 120.6 . .
C59 C60 H60 119.6 . .
C59 C60 C61 120.8(5) . .
C61 C60 H60 119.6 . .
C56 C61 C60 120.4(4) . .
C56 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
O13 C62 C63 124.9(4) . .
O13 C62 C65 115.8(4) . .
C63 C62 C65 119.4(4) . .
C62 C63 H63 117.7 . .
C62 C63 C64 124.5(4) . .
C64 C63 H63 117.7 . .
O14 C64 C63 124.8(4) . .
O14 C64 C71 117.5(4) . .
C63 C64 C71 117.7(4) . .
C66 C65 C62 118.8(4) . .
C66 C65 C70 118.0(4) . .
C70 C65 C62 123.2(4) . .
C65 C66 H66 119.1 . .
C65 C66 C67 121.8(5) . .
C67 C66 H66 119.1 . .
C66 C67 H67 120.1 . .
C66 C67 C68 119.7(5) . .
C68 C67 H67 120.1 . .
C67 C68 H68 120.4 . .
C69 C68 C67 119.1(5) . .
C69 C68 H68 120.4 . .
C68 C69 H69 119.3 . .
C68 C69 C70 121.5(5) . .
C70 C69 H69 119.3 . .
C65 C70 H70 120.1 . .
C69 C70 C65 119.9(4) . .
C69 C70 H70 120.1 . .
C72 C71 C64 118.6(4) . .
C72 C71 C76 119.0(4) . .
C76 C71 C64 122.3(4) . .
C71 C72 H72 120.4 . .
C71 C72 C73 119.3(6) . .
C73 C72 H72 120.4 . .
C72 C73 H73 119.8 . .
C72 C73 C74 120.4(7) . .
C74 C73 H73 119.8 . .
C73 C74 H74 120.0 . .
C75 C74 C73 120.1(5) . .
C75 C74 H74 120.0 . .
C74 C75 H75 120.1 . .
C74 C75 C76 119.9(6) . .
C76 C75 H75 120.1 . .
C71 C76 H76 119.3 . .
C75 C76 C71 121.3(5) . .
C75 C76 H76 119.3 . .
Cl1 C77 Cl2 112.8(3) . .
Cl1 C77 H77A 109.0 . .
Cl1 C77 H77B 109.0 . .
Cl2 C77 H77A 109.0 . .
Cl2 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
Cl3 C78 Cl4 115.2(9) . .
Cl3 C78 H78A 108.5 . .
Cl3 C78 H78B 108.5 . .
Cl4 C78 H78A 108.5 . .
Cl4 C78 H78B 108.5 . .
H78A C78 H78B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er2 3.7847(17) .
Er1 O1 2.399(3) .
Er1 O2 2.298(3) .
Er1 O5 2.351(3) .
Er1 O6 2.618(3) .
Er1 O7 2.238(3) .
Er1 O8 2.315(3) .
Er1 O9 2.224(3) .
Er1 O10 2.311(3) .
Er2 O2 2.345(3) .
Er2 O3 2.533(3) .
Er2 O4 2.363(3) .
Er2 O5 2.332(3) .
Er2 O11 2.258(3) .
Er2 O12 2.317(3) .
Er2 O13 2.253(3) .
Er2 O14 2.326(3) .
O1 C1 1.213(6) .
O2 C3 1.324(5) .
O3 C4 1.440(5) .
O3 C8 1.382(6) .
O4 C9 1.236(5) .
O5 C11 1.325(5) .
O6 C12 1.383(5) .
O6 C16 1.432(5) .
O7 C17 1.274(5) .
O8 C19 1.269(5) .
O9 C32 1.273(5) .
O10 C34 1.270(5) .
O11 C47 1.278(5) .
O12 C49 1.276(5) .
O13 C62 1.272(5) .
O14 C64 1.262(5) .
C1 H1 0.9500 .
C1 C2 1.410(7) .
C2 C3 1.406(6) .
C2 C7 1.466(7) .
C3 C4 1.424(6) .
C4 C5 1.352(6) .
C5 H5 0.9500 .
C5 C6 1.366(8) .
C6 H6 0.9500 .
C6 C7 1.347(8) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.438(6) .
C10 C11 1.408(6) .
C10 C15 1.423(6) .
C11 C12 1.420(6) .
C12 C13 1.369(6) .
C13 H13 0.9500 .
C13 C14 1.402(6) .
C14 H14 0.9500 .
C14 C15 1.365(6) .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.390(6) .
C17 C20 1.497(6) .
C18 H18 0.9500 .
C18 C19 1.404(6) .
C19 C26 1.498(6) .
C20 C21 1.385(7) .
C20 C25 1.390(6) .
C21 H21 0.9500 .
C21 C22 1.384(7) .
C22 H22 0.9500 .
C22 C23 1.375(8) .
C23 H23 0.9500 .
C23 C24 1.365(8) .
C24 H24 0.9500 .
C24 C25 1.384(7) .
C25 H25 0.9500 .
C26 C27 1.395(7) .
C26 C31 1.374(7) .
C27 H27 0.9500 .
C27 C28 1.400(7) .
C28 H28 0.9500 .
C28 C29 1.357(8) .
C29 H29 0.9500 .
C29 C30 1.360(8) .
C30 H30 0.9500 .
C30 C31 1.410(7) .
C31 H31 0.9500 .
C32 C33 1.405(6) .
C32 C35 1.486(6) .
C33 H33 0.9500 .
C33 C34 1.394(6) .
C34 C41 1.497(6) .
C35 C36 1.378(6) .
C35 C40 1.374(6) .
C36 H36 0.9500 .
C36 C37 1.384(7) .
C37 H37 0.9500 .
C37 C38 1.370(7) .
C38 H38 0.9500 .
C38 C39 1.351(7) .
C39 H39 0.9500 .
C39 C40 1.392(7) .
C40 H40 0.9500 .
C41 C42 1.406(6) .
C41 C46 1.400(6) .
C42 H42 0.9500 .
C42 C43 1.383(6) .
C43 H43 0.9500 .
C43 C44 1.374(7) .
C44 H44 0.9500 .
C44 C45 1.389(7) .
C45 H45 0.9500 .
C45 C46 1.383(6) .
C46 H46 0.9500 .
C47 C48 1.396(6) .
C47 C50 1.479(6) .
C48 H48 0.9500 .
C48 C49 1.389(6) .
C49 C56 1.504(6) .
C50 C51 1.391(6) .
C50 C55 1.397(7) .
C51 H51 0.9500 .
C51 C52 1.387(7) .
C52 H52 0.9500 .
C52 C53 1.368(8) .
C53 H53 0.9500 .
C53 C54 1.372(8) .
C54 H54 0.9500 .
C54 C55 1.381(7) .
C55 H55 0.9500 .
C56 C57 1.396(6) .
C56 C61 1.377(6) .
C57 H57 0.9500 .
C57 C58 1.382(6) .
C58 H58 0.9500 .
C58 C59 1.377(7) .
C59 H59 0.9500 .
C59 C60 1.375(6) .
C60 H60 0.9500 .
C60 C61 1.387(6) .
C61 H61 0.9500 .
C62 C63 1.402(6) .
C62 C65 1.503(6) .
C63 H63 0.9500 .
C63 C64 1.406(6) .
C64 C71 1.499(6) .
C65 C66 1.378(6) .
C65 C70 1.403(6) .
C66 H66 0.9500 .
C66 C67 1.379(6) .
C67 H67 0.9500 .
C67 C68 1.384(7) .
C68 H68 0.9500 .
C68 C69 1.371(7) .
C69 H69 0.9500 .
C69 C70 1.377(6) .
C70 H70 0.9500 .
C71 C72 1.385(7) .
C71 C76 1.393(7) .
C72 H72 0.9500 .
C72 C73 1.397(8) .
C73 H73 0.9500 .
C73 C74 1.403(10) .
C74 H74 0.9500 .
C74 C75 1.350(9) .
C75 H75 0.9500 .
C75 C76 1.386(6) .
C76 H76 0.9500 .
Cl1 C77 1.733(6) .
Cl2 C77 1.765(6) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
Cl3 C78 1.703(10) .
Cl4 C78 1.706(10) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Er1 O1 C1 C2 9.7(9) . . . .
Er1 O2 C3 C2 -37.4(6) . . . .
Er1 O2 C3 C4 143.1(3) . . . .
Er1 O5 C11 C10 152.6(3) . . . .
Er1 O5 C11 C12 -26.4(5) . . . .
Er1 O6 C12 C11 22.8(4) . . . .
Er1 O6 C12 C13 -155.6(4) . . . .
Er1 O7 C17 C18 -35.1(6) . . . .
Er1 O7 C17 C20 146.1(3) . . . .
Er1 O8 C19 C18 0.5(7) . . . .
Er1 O8 C19 C26 178.7(3) . . . .
Er1 O9 C32 C33 -16.8(6) . . . .
Er1 O9 C32 C35 160.7(3) . . . .
Er1 O10 C34 C33 1.8(6) . . . .
Er1 O10 C34 C41 -171.6(2) . . . .
Er2 O2 C3 C2 156.5(3) . . . .
Er2 O2 C3 C4 -23.0(5) . . . .
Er2 O3 C4 C3 21.0(5) . . . .
Er2 O3 C4 C5 -158.9(5) . . . .
Er2 O4 C9 C10 8.8(6) . . . .
Er2 O5 C11 C10 -28.5(5) . . . .
Er2 O5 C11 C12 152.5(3) . . . .
Er2 O11 C47 C48 10.1(7) . . . .
Er2 O11 C47 C50 -172.3(3) . . . .
Er2 O12 C49 C48 -10.7(6) . . . .
Er2 O12 C49 C56 171.1(2) . . . .
Er2 O13 C62 C63 -15.3(7) . . . .
Er2 O13 C62 C65 164.9(3) . . . .
Er2 O14 C64 C63 4.4(7) . . . .
Er2 O14 C64 C71 -174.4(3) . . . .
O1 C1 C2 C3 9.1(9) . . . .
O1 C1 C2 C7 -168.5(5) . . . .
O2 C3 C4 O3 -0.8(6) . . . .
O2 C3 C4 C5 179.1(5) . . . .
O3 C4 C5 C6 178.9(5) . . . .
O4 C9 C10 C11 7.4(6) . . . .
O4 C9 C10 C15 -173.1(4) . . . .
O5 C11 C12 O6 -0.7(5) . . . .
O5 C11 C12 C13 177.7(4) . . . .
O6 C12 C13 C14 177.7(4) . . . .
O7 C17 C18 C19 -0.3(7) . . . .
O7 C17 C20 C21 -151.6(4) . . . .
O7 C17 C20 C25 23.6(6) . . . .
O8 C19 C26 C27 162.6(5) . . . .
O8 C19 C26 C31 -18.8(7) . . . .
O9 C32 C33 C34 7.9(7) . . . .
O9 C32 C35 C36 -2.6(6) . . . .
O9 C32 C35 C40 -179.9(4) . . . .
O10 C34 C41 C42 -147.4(4) . . . .
O10 C34 C41 C46 37.0(5) . . . .
O11 C47 C48 C49 5.9(7) . . . .
O11 C47 C50 C51 179.6(4) . . . .
O11 C47 C50 C55 2.1(6) . . . .
O12 C49 C56 C57 145.6(4) . . . .
O12 C49 C56 C61 -33.1(5) . . . .
O13 C62 C63 C64 -1.0(7) . . . .
O13 C62 C65 C66 -5.7(6) . . . .
O13 C62 C65 C70 173.4(4) . . . .
O14 C64 C71 C72 27.6(6) . . . .
O14 C64 C71 C76 -149.9(4) . . . .
C1 C2 C3 O2 5.2(8) . . . .
C1 C2 C3 C4 -175.4(5) . . . .
C1 C2 C7 C6 175.0(6) . . . .
C2 C3 C4 O3 179.6(4) . . . .
C2 C3 C4 C5 -0.5(8) . . . .
C3 C2 C7 C6 -2.8(8) . . . .
C3 C4 C5 C6 -1.0(9) . . . .
C4 C5 C6 C7 0.4(10) . . . .
C5 C6 C7 C2 1.5(10) . . . .
C7 C2 C3 O2 -177.2(5) . . . .
C7 C2 C3 C4 2.3(7) . . . .
C8 O3 C4 C3 -156.5(5) . . . .
C8 O3 C4 C5 23.6(7) . . . .
C9 C10 C11 O5 2.7(6) . . . .
C9 C10 C11 C12 -178.2(4) . . . .
C9 C10 C15 C14 179.2(4) . . . .
C10 C11 C12 O6 -179.8(3) . . . .
C10 C11 C12 C13 -1.3(6) . . . .
C11 C10 C15 C14 -1.2(6) . . . .
C11 C12 C13 C14 -0.6(7) . . . .
C12 C13 C14 C15 1.6(7) . . . .
C13 C14 C15 C10 -0.7(7) . . . .
C15 C10 C11 O5 -176.8(4) . . . .
C15 C10 C11 C12 2.2(6) . . . .
C16 O6 C12 C11 -169.2(4) . . . .
C16 O6 C12 C13 12.3(6) . . . .
C17 C18 C19 O8 16.7(8) . . . .
C17 C18 C19 C26 -161.5(4) . . . .
C17 C20 C21 C22 176.1(4) . . . .
C17 C20 C25 C24 -177.6(4) . . . .
C18 C17 C20 C21 29.6(6) . . . .
C18 C17 C20 C25 -155.2(4) . . . .
C18 C19 C26 C27 -19.1(8) . . . .
C18 C19 C26 C31 159.5(5) . . . .
C19 C26 C27 C28 177.7(5) . . . .
C19 C26 C31 C30 -178.6(5) . . . .
C20 C17 C18 C19 178.5(4) . . . .
C20 C21 C22 C23 0.6(8) . . . .
C21 C20 C25 C24 -2.2(7) . . . .
C21 C22 C23 C24 -0.9(8) . . . .
C22 C23 C24 C25 -0.4(8) . . . .
C23 C24 C25 C20 2.0(8) . . . .
C25 C20 C21 C22 0.9(7) . . . .
C26 C27 C28 C29 0.8(9) . . . .
C27 C26 C31 C30 0.1(9) . . . .
C27 C28 C29 C30 0.1(10) . . . .
C28 C29 C30 C31 -0.9(11) . . . .
C29 C30 C31 C26 0.8(10) . . . .
C31 C26 C27 C28 -0.9(9) . . . .
C32 C33 C34 O10 -1.1(7) . . . .
C32 C33 C34 C41 172.3(4) . . . .
C32 C35 C36 C37 -177.1(5) . . . .
C32 C35 C40 C39 176.7(5) . . . .
C33 C32 C35 C36 175.0(4) . . . .
C33 C32 C35 C40 -2.3(7) . . . .
C33 C34 C41 C42 38.6(6) . . . .
C33 C34 C41 C46 -136.9(4) . . . .
C34 C41 C42 C43 -174.8(4) . . . .
C34 C41 C46 C45 173.6(4) . . . .
C35 C32 C33 C34 -169.4(4) . . . .
C35 C36 C37 C38 0.1(9) . . . .
C36 C35 C40 C39 -0.7(8) . . . .
C36 C37 C38 C39 -0.4(10) . . . .
C37 C38 C39 C40 0.1(9) . . . .
C38 C39 C40 C35 0.4(9) . . . .
C40 C35 C36 C37 0.4(8) . . . .
C41 C42 C43 C44 0.9(7) . . . .
C42 C41 C46 C45 -2.0(6) . . . .
C42 C43 C44 C45 -1.3(7) . . . .
C43 C44 C45 C46 0.0(7) . . . .
C44 C45 C46 C41 1.7(7) . . . .
C46 C41 C42 C43 0.7(6) . . . .
C47 C48 C49 O12 -5.1(7) . . . .
C47 C48 C49 C56 173.0(4) . . . .
C47 C50 C51 C52 -179.2(5) . . . .
C47 C50 C55 C54 178.0(5) . . . .
C48 C47 C50 C51 -2.8(7) . . . .
C48 C47 C50 C55 179.7(4) . . . .
C48 C49 C56 C57 -32.7(6) . . . .
C48 C49 C56 C61 148.7(4) . . . .
C49 C56 C57 C58 -178.9(4) . . . .
C49 C56 C61 C60 179.6(4) . . . .
C50 C47 C48 C49 -171.6(4) . . . .
C50 C51 C52 C53 1.8(9) . . . .
C51 C50 C55 C54 0.4(8) . . . .
C51 C52 C53 C54 -0.6(10) . . . .
C52 C53 C54 C55 -0.7(10) . . . .
C53 C54 C55 C50 0.8(10) . . . .
C55 C50 C51 C52 -1.7(8) . . . .
C56 C57 C58 C59 -0.4(7) . . . .
C57 C56 C61 C60 1.0(6) . . . .
C57 C58 C59 C60 0.4(7) . . . .
C58 C59 C60 C61 0.4(7) . . . .
C59 C60 C61 C56 -1.1(7) . . . .
C61 C56 C57 C58 -0.2(7) . . . .
C62 C63 C64 O14 6.0(7) . . . .
C62 C63 C64 C71 -175.2(4) . . . .
C62 C65 C66 C67 -179.7(4) . . . .
C62 C65 C70 C69 -178.5(4) . . . .
C63 C62 C65 C66 174.5(4) . . . .
C63 C62 C65 C70 -6.5(6) . . . .
C63 C64 C71 C72 -151.3(5) . . . .
C63 C64 C71 C76 31.1(6) . . . .
C64 C71 C72 C73 -177.0(6) . . . .
C64 C71 C76 C75 176.4(4) . . . .
C65 C62 C63 C64 178.8(4) . . . .
C65 C66 C67 C68 -1.6(8) . . . .
C66 C65 C70 C69 0.6(7) . . . .
C66 C67 C68 C69 0.3(8) . . . .
C67 C68 C69 C70 1.5(9) . . . .
C68 C69 C70 C65 -1.9(8) . . . .
C70 C65 C66 C67 1.2(7) . . . .
C71 C72 C73 C74 1.2(11) . . . .
C72 C71 C76 C75 -1.1(7) . . . .
C72 C73 C74 C75 -2.6(12) . . . .
C73 C74 C75 C76 2.2(10) . . . .
C74 C75 C76 C71 -0.3(8) . . . .
C76 C71 C72 C73 0.6(9) . . . .
